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 1d1s_1_A 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 T N -0.990 113.537 114.554 -0.046 0.000 3.051 2 T HA 0.456 4.811 4.350 0.009 0.000 0.255 2 T C 1.473 176.127 174.700 -0.076 0.000 1.085 2 T CA 1.032 63.084 62.100 -0.079 0.000 1.109 2 T CB 0.133 68.922 68.868 -0.132 0.000 0.921 2 T HN 1.605 nan 8.240 nan 0.000 0.488 3 A N 1.325 124.114 122.820 -0.051 0.000 2.553 3 A HA 0.487 4.812 4.320 0.009 0.000 0.258 3 A C 1.739 179.301 177.584 -0.037 0.000 1.069 3 A CA 0.408 52.421 52.037 -0.040 0.000 0.767 3 A CB -1.195 17.791 19.000 -0.022 0.000 0.997 3 A HN 1.271 nan 8.150 nan 0.000 0.512 4 G N 1.896 110.672 108.800 -0.040 0.000 2.234 4 G HA2 -0.207 3.759 3.960 0.009 0.000 0.235 4 G HA3 -0.207 3.759 3.960 0.009 0.000 0.235 4 G C 0.231 175.108 174.900 -0.038 0.000 0.997 4 G CA 0.648 45.728 45.100 -0.034 0.000 0.623 4 G HN 0.835 nan 8.290 nan 0.000 0.514 5 K N 0.256 120.627 120.400 -0.049 0.000 2.123 5 K HA 0.724 5.049 4.320 0.009 0.000 0.248 5 K C 0.432 176.994 176.600 -0.063 0.000 0.969 5 K CA -0.692 55.565 56.287 -0.049 0.000 0.882 5 K CB 2.044 34.515 32.500 -0.049 0.000 1.080 5 K HN 0.136 nan 8.250 nan 0.000 0.441 6 V N 3.137 123.021 119.914 -0.049 0.000 2.572 6 V HA 0.125 4.250 4.120 0.009 0.000 0.291 6 V C 0.316 176.367 176.094 -0.072 0.000 1.039 6 V CA -0.091 62.180 62.300 -0.049 0.000 1.055 6 V CB 0.165 31.974 31.823 -0.023 0.000 0.969 6 V HN 0.526 nan 8.190 nan 0.000 0.482 7 I N 5.612 126.121 120.570 -0.102 0.000 2.353 7 I HA 0.360 4.535 4.170 0.009 0.000 0.293 7 I C 0.242 176.315 176.117 -0.072 0.000 0.992 7 I CA -0.492 60.713 61.300 -0.158 0.000 1.268 7 I CB 1.165 38.940 38.000 -0.375 0.000 1.387 7 I HN 0.531 nan 8.210 nan 0.000 0.478 8 K N 6.146 126.518 120.400 -0.046 0.000 2.213 8 K HA 0.598 4.924 4.320 0.009 0.000 0.270 8 K C -0.718 175.899 176.600 0.028 0.000 1.002 8 K CA -0.469 55.823 56.287 0.008 0.000 0.868 8 K CB 1.570 34.079 32.500 0.015 0.000 1.093 8 K HN 0.813 nan 8.250 nan 0.000 0.454 9 C N -0.125 119.212 119.300 0.062 0.000 3.276 9 C HA 0.531 4.997 4.460 0.009 0.000 0.370 9 C C -1.383 173.657 174.990 0.084 0.000 1.624 9 C CA -1.234 57.838 59.018 0.089 0.000 1.179 9 C CB 0.893 28.724 27.740 0.151 0.000 1.909 9 C HN 0.708 nan 8.230 nan 0.000 0.434 10 K N 0.756 121.208 120.400 0.087 0.000 2.156 10 K HA 0.840 5.165 4.320 0.009 0.000 0.250 10 K C -0.520 176.127 176.600 0.078 0.000 0.955 10 K CA 0.016 56.368 56.287 0.110 0.000 0.855 10 K CB 2.049 34.648 32.500 0.165 0.000 1.101 10 K HN 1.176 nan 8.250 nan 0.000 0.434 11 A N 0.539 123.431 122.820 0.119 0.000 2.604 11 A HA 0.651 4.976 4.320 0.009 0.000 0.295 11 A C -1.675 176.034 177.584 0.207 0.000 1.067 11 A CA -0.794 51.306 52.037 0.105 0.000 0.683 11 A CB 1.612 20.574 19.000 -0.064 0.000 1.281 11 A HN 0.662 nan 8.150 nan 0.000 0.407 12 A N 1.211 124.213 122.820 0.303 0.000 2.316 12 A HA 0.587 4.913 4.320 0.009 0.000 0.311 12 A C -0.250 177.450 177.584 0.193 0.000 1.339 12 A CA -0.232 51.904 52.037 0.166 0.000 0.960 12 A CB -0.386 18.512 19.000 -0.171 0.000 1.152 12 A HN 1.236 nan 8.150 nan 0.000 0.547 13 V N 3.796 123.770 119.914 0.101 0.000 2.612 13 V HA 0.393 4.518 4.120 0.009 0.000 0.301 13 V C 0.030 176.027 176.094 -0.161 0.000 1.046 13 V CA -0.460 61.765 62.300 -0.126 0.000 0.946 13 V CB 1.617 33.144 31.823 -0.493 0.000 1.003 13 V HN 0.740 nan 8.190 nan 0.000 0.459 14 L N 2.953 124.038 121.223 -0.231 0.000 2.298 14 L HA 0.332 4.677 4.340 0.009 0.000 0.284 14 L C 0.021 176.728 176.870 -0.271 0.000 1.013 14 L CA -0.179 54.525 54.840 -0.227 0.000 0.824 14 L CB 1.604 43.598 42.059 -0.109 0.000 1.221 14 L HN 0.773 nan 8.230 nan 0.000 0.418 15 W N 1.425 122.691 121.300 -0.056 0.000 2.584 15 W HA 0.138 4.802 4.660 0.007 0.000 0.264 15 W C 0.968 177.358 176.519 -0.215 0.000 1.264 15 W CA 0.110 57.429 57.345 -0.042 0.000 1.306 15 W CB 0.575 30.009 29.460 -0.044 0.000 1.110 15 W HN 0.480 nan 8.180 nan 0.000 0.606 16 E N -0.805 119.158 120.200 -0.395 0.000 2.409 16 E HA 0.036 4.391 4.350 0.009 0.000 0.280 16 E C -0.958 175.024 176.600 -1.031 0.000 1.079 16 E CA -0.742 55.085 56.400 -0.954 0.000 0.840 16 E CB 0.823 30.296 29.700 -0.378 0.000 1.309 16 E HN -0.055 nan 8.360 nan 0.000 0.447 17 Q N 1.676 120.810 119.800 -1.110 0.000 2.421 17 Q HA 0.242 4.587 4.340 0.009 0.000 0.255 17 Q C -0.622 175.224 176.000 -0.257 0.000 1.013 17 Q CA -0.161 55.361 55.803 -0.468 0.000 0.895 17 Q CB 0.721 29.382 28.738 -0.128 0.000 1.271 17 Q HN 0.544 nan 8.270 nan 0.000 0.460 18 K N 0.110 120.412 120.400 -0.164 0.000 3.117 18 K HA -0.231 4.094 4.320 0.009 0.000 0.269 18 K C -1.109 175.410 176.600 -0.136 0.000 1.098 18 K CA 0.957 57.175 56.287 -0.115 0.000 0.785 18 K CB -1.166 31.289 32.500 -0.075 0.000 1.242 18 K HN 0.752 nan 8.250 nan 0.000 0.491 19 Q N -0.266 119.420 119.800 -0.190 0.000 2.345 19 Q HA 0.369 4.714 4.340 0.009 0.000 0.275 19 Q C -2.432 173.429 176.000 -0.233 0.000 1.063 19 Q CA -1.989 53.713 55.803 -0.168 0.000 0.819 19 Q CB 2.641 31.291 28.738 -0.146 0.000 1.356 19 Q HN -0.051 nan 8.270 nan 0.000 0.418 20 P HA 0.101 nan 4.420 nan 0.000 0.273 20 P C -0.670 176.500 177.300 -0.215 0.000 1.250 20 P CA -0.169 62.798 63.100 -0.222 0.000 0.793 20 P CB 0.587 32.233 31.700 -0.090 0.000 1.011 21 F N -0.440 119.418 119.950 -0.154 0.000 2.535 21 F HA 0.172 4.715 4.527 0.027 0.000 0.332 21 F C 1.587 177.360 175.800 -0.045 0.000 1.208 21 F CA 0.851 58.772 58.000 -0.133 0.000 1.330 21 F CB 0.314 39.182 39.000 -0.220 0.000 1.167 21 F HN 0.151 nan 8.300 nan 0.000 0.597 22 S N 2.238 118.084 115.700 0.244 0.000 2.779 22 S HA 0.457 4.932 4.470 0.009 0.000 0.293 22 S C -0.707 174.008 174.600 0.191 0.000 1.150 22 S CA -0.681 57.657 58.200 0.230 0.000 1.057 22 S CB 0.160 63.613 63.200 0.423 0.000 1.021 22 S HN 0.446 nan 8.310 nan 0.000 0.485 23 I N 5.194 125.840 120.570 0.127 0.000 2.389 23 I HA 0.199 4.374 4.170 0.009 0.000 0.295 23 I C 0.540 176.750 176.117 0.155 0.000 1.117 23 I CA 0.086 61.461 61.300 0.125 0.000 1.317 23 I CB 0.144 38.188 38.000 0.075 0.000 1.431 23 I HN 0.520 nan 8.210 nan 0.000 0.521 24 E N 5.887 126.190 120.200 0.173 0.000 2.259 24 E HA 0.423 4.778 4.350 0.009 0.000 0.257 24 E C -0.416 176.269 176.600 0.142 0.000 0.998 24 E CA -0.803 55.707 56.400 0.184 0.000 0.866 24 E CB 1.388 31.242 29.700 0.258 0.000 1.220 24 E HN 0.334 nan 8.360 nan 0.000 0.415 25 E N 1.287 121.567 120.200 0.134 0.000 2.174 25 E HA 0.388 4.743 4.350 0.009 0.000 0.282 25 E C -0.097 176.567 176.600 0.106 0.000 0.992 25 E CA -0.365 56.099 56.400 0.106 0.000 0.803 25 E CB 1.049 30.804 29.700 0.092 0.000 1.090 25 E HN 0.393 nan 8.360 nan 0.000 0.396 26 I N -1.099 119.523 120.570 0.088 0.000 3.042 26 I HA 0.548 4.723 4.170 0.009 0.000 0.310 26 I C -0.676 175.495 176.117 0.090 0.000 1.117 26 I CA -1.121 60.232 61.300 0.088 0.000 1.003 26 I CB 2.215 40.249 38.000 0.057 0.000 1.228 26 I HN 0.000 nan 8.210 nan 0.000 0.443 27 E N 2.776 123.039 120.200 0.105 0.000 2.158 27 E HA 0.560 4.915 4.350 0.009 0.000 0.271 27 E C -1.245 175.433 176.600 0.130 0.000 0.911 27 E CA -0.612 55.840 56.400 0.087 0.000 0.767 27 E CB 2.260 31.998 29.700 0.064 0.000 1.120 27 E HN 0.471 nan 8.360 nan 0.000 0.405 28 V N 2.922 122.896 119.914 0.101 0.000 2.313 28 V HA 0.541 4.667 4.120 0.009 0.000 0.278 28 V C 0.328 176.421 176.094 -0.003 0.000 1.017 28 V CA -0.944 61.422 62.300 0.110 0.000 0.823 28 V CB 1.033 32.955 31.823 0.164 0.000 1.010 28 V HN 0.853 nan 8.190 nan 0.000 0.443 29 A N 7.886 130.685 122.820 -0.036 0.000 2.429 29 A HA 0.543 4.868 4.320 0.009 0.000 0.242 29 A C -2.290 175.258 177.584 -0.060 0.000 1.088 29 A CA -0.710 51.298 52.037 -0.049 0.000 0.784 29 A CB -0.233 18.733 19.000 -0.057 0.000 1.038 29 A HN 0.646 nan 8.150 nan 0.000 0.501 30 P HA 0.237 nan 4.420 nan 0.000 0.274 30 P C -2.529 174.745 177.300 -0.044 0.000 1.237 30 P CA -1.076 61.995 63.100 -0.048 0.000 0.793 30 P CB 0.019 31.694 31.700 -0.041 0.000 0.977 31 P HA 0.123 nan 4.420 nan 0.000 0.276 31 P C -0.320 176.963 177.300 -0.029 0.000 1.243 31 P CA 0.220 63.302 63.100 -0.029 0.000 0.768 31 P CB 0.845 32.536 31.700 -0.015 0.000 0.856 32 K N 1.280 121.660 120.400 -0.034 0.000 2.679 32 K HA 0.219 4.544 4.320 0.009 0.000 0.280 32 K C 0.563 177.148 176.600 -0.025 0.000 1.040 32 K CA -0.387 55.882 56.287 -0.031 0.000 1.002 32 K CB -0.204 32.274 32.500 -0.037 0.000 1.276 32 K HN 0.348 nan 8.250 nan 0.000 0.492 33 T N 2.363 116.903 114.554 -0.024 0.000 2.934 33 T HA 0.004 4.359 4.350 0.009 0.000 0.306 33 T C -0.040 174.648 174.700 -0.020 0.000 1.042 33 T CA 0.331 62.419 62.100 -0.020 0.000 1.145 33 T CB 0.073 68.930 68.868 -0.018 0.000 0.982 33 T HN 0.439 nan 8.240 nan 0.000 0.544 34 K N 0.660 121.051 120.400 -0.016 0.000 3.016 34 K HA -0.205 4.120 4.320 0.009 0.000 0.262 34 K C 0.023 176.614 176.600 -0.015 0.000 1.043 34 K CA 0.901 57.179 56.287 -0.014 0.000 0.761 34 K CB -1.072 31.419 32.500 -0.015 0.000 1.230 34 K HN 0.715 nan 8.250 nan 0.000 0.485 35 E N -0.346 119.846 120.200 -0.014 0.000 2.320 35 E HA 0.598 4.954 4.350 0.009 0.000 0.264 35 E C -0.778 175.820 176.600 -0.002 0.000 0.923 35 E CA -1.134 55.258 56.400 -0.012 0.000 0.796 35 E CB 2.502 32.188 29.700 -0.022 0.000 1.262 35 E HN -0.060 nan 8.360 nan 0.000 0.428 36 V N 1.621 121.540 119.914 0.008 0.000 2.686 36 V HA 0.368 4.493 4.120 0.009 0.000 0.306 36 V C -0.614 175.500 176.094 0.035 0.000 1.065 36 V CA -0.762 61.549 62.300 0.019 0.000 0.894 36 V CB 1.921 33.757 31.823 0.021 0.000 1.004 36 V HN 0.533 nan 8.190 nan 0.000 0.424 37 R N 4.027 124.553 120.500 0.042 0.000 2.312 37 R HA 0.773 5.118 4.340 0.009 0.000 0.311 37 R C -1.168 175.198 176.300 0.109 0.000 1.004 37 R CA -0.249 55.898 56.100 0.078 0.000 0.902 37 R CB 0.921 31.257 30.300 0.060 0.000 1.073 37 R HN 0.710 nan 8.270 nan 0.000 0.457 38 I N 3.034 123.681 120.570 0.127 0.000 2.608 38 I HA 0.311 4.486 4.170 0.009 0.000 0.295 38 I C -0.500 175.599 176.117 -0.030 0.000 1.049 38 I CA -0.975 60.364 61.300 0.064 0.000 1.063 38 I CB 2.198 40.209 38.000 0.020 0.000 1.248 38 I HN 0.458 nan 8.210 nan 0.000 0.424 39 K N 6.219 126.512 120.400 -0.178 0.000 2.262 39 K HA 0.398 4.723 4.320 0.009 0.000 0.282 39 K C -0.663 175.671 176.600 -0.443 0.000 1.066 39 K CA -0.633 55.287 56.287 -0.612 0.000 0.901 39 K CB 0.728 32.925 32.500 -0.505 0.000 1.089 39 K HN 0.444 nan 8.250 nan 0.000 0.476 40 I N 7.352 127.569 120.570 -0.589 0.000 2.436 40 I HA -0.046 4.129 4.170 0.009 0.000 0.289 40 I C 1.262 177.184 176.117 -0.324 0.000 1.083 40 I CA 0.301 61.345 61.300 -0.427 0.000 1.372 40 I CB 0.326 38.026 38.000 -0.501 0.000 1.408 40 I HN 0.772 nan 8.210 nan 0.000 0.516 41 L N 5.263 126.444 121.223 -0.070 0.000 2.130 41 L HA 0.238 4.583 4.340 0.009 0.000 0.200 41 L C 0.965 177.955 176.870 0.201 0.000 1.075 41 L CA 0.637 55.509 54.840 0.054 0.000 0.768 41 L CB -0.109 41.961 42.059 0.018 0.000 0.933 41 L HN 0.716 nan 8.230 nan 0.000 0.451 42 A N -0.980 121.936 122.820 0.160 0.000 2.520 42 A HA 0.634 4.959 4.320 0.009 0.000 0.298 42 A C -0.846 176.830 177.584 0.153 0.000 1.051 42 A CA -0.241 51.885 52.037 0.148 0.000 0.690 42 A CB 1.909 20.952 19.000 0.071 0.000 1.281 42 A HN -0.061 nan 8.150 nan 0.000 0.402 43 T N 0.737 115.390 114.554 0.165 0.000 2.971 43 T HA 0.625 4.980 4.350 0.009 0.000 0.304 43 T C 0.174 174.975 174.700 0.168 0.000 1.038 43 T CA 0.350 62.570 62.100 0.201 0.000 1.007 43 T CB 1.024 70.108 68.868 0.360 0.000 1.055 43 T HN 1.575 nan 8.240 nan 0.000 0.451 44 G N 3.038 111.913 108.800 0.126 0.000 2.476 44 G HA2 0.612 4.577 3.960 0.009 0.000 0.286 44 G HA3 0.612 4.577 3.960 0.009 0.000 0.286 44 G C -0.291 174.684 174.900 0.125 0.000 1.177 44 G CA -0.702 44.445 45.100 0.078 0.000 0.870 44 G HN 0.841 nan 8.290 nan 0.000 0.528 45 I N 1.163 121.752 120.570 0.032 0.000 2.282 45 I HA 0.162 4.337 4.170 0.009 0.000 0.290 45 I C 0.370 176.425 176.117 -0.105 0.000 1.090 45 I CA -0.437 60.853 61.300 -0.018 0.000 1.231 45 I CB 0.764 38.577 38.000 -0.311 0.000 1.434 45 I HN 0.314 nan 8.210 nan 0.000 0.487 46 C N 6.065 125.331 119.300 -0.056 0.000 2.463 46 C HA 0.277 4.742 4.460 0.009 0.000 0.380 46 C C 2.119 177.082 174.990 -0.045 0.000 1.264 46 C CA -0.529 58.465 59.018 -0.040 0.000 2.161 46 C CB 0.917 28.653 27.740 -0.006 0.000 2.515 46 C HN 0.936 nan 8.230 nan 0.000 0.565 47 R N 2.428 122.874 120.500 -0.090 0.000 2.170 47 R HA -0.088 4.257 4.340 0.009 0.000 0.242 47 R C 1.886 177.962 176.300 -0.372 0.000 1.145 47 R CA 2.647 58.633 56.100 -0.190 0.000 0.984 47 R CB -0.918 29.280 30.300 -0.170 0.000 0.869 47 R HN 0.916 nan 8.270 nan 0.000 0.455 48 T N 0.878 115.302 114.554 -0.216 0.000 2.788 48 T HA -0.105 4.250 4.350 0.009 0.000 0.268 48 T C 0.978 175.726 174.700 0.080 0.000 1.044 48 T CA 1.563 63.568 62.100 -0.158 0.000 1.139 48 T CB -0.298 68.590 68.868 0.033 0.000 0.867 48 T HN 0.374 nan 8.240 nan 0.000 0.454 49 D N 1.191 121.717 120.400 0.210 0.000 2.149 49 D HA -0.132 4.513 4.640 0.009 0.000 0.198 49 D C 1.896 178.347 176.300 0.252 0.000 0.990 49 D CA 0.944 55.068 54.000 0.206 0.000 0.839 49 D CB -0.317 40.694 40.800 0.352 0.000 0.948 49 D HN 0.404 nan 8.370 nan 0.000 0.460 50 D N -0.159 120.405 120.400 0.272 0.000 2.264 50 D HA -0.141 4.505 4.640 0.009 0.000 0.208 50 D C 1.655 178.085 176.300 0.217 0.000 0.966 50 D CA 0.551 54.734 54.000 0.305 0.000 0.864 50 D CB 0.207 41.142 40.800 0.224 0.000 0.933 50 D HN 0.218 nan 8.370 nan 0.000 0.499 51 H N 0.079 119.233 119.070 0.139 0.000 2.353 51 H HA -0.080 4.482 4.556 0.010 0.000 0.300 51 H C 2.387 177.765 175.328 0.084 0.000 1.090 51 H CA 0.636 56.745 56.048 0.102 0.000 1.327 51 H CB -0.435 29.387 29.762 0.100 0.000 1.383 51 H HN 0.067 nan 8.280 nan 0.000 0.508 52 V N 0.969 120.995 119.914 0.186 0.000 2.295 52 V HA -0.226 3.900 4.120 0.009 0.000 0.246 52 V C 2.630 178.795 176.094 0.119 0.000 1.049 52 V CA 1.669 64.028 62.300 0.099 0.000 1.024 52 V CB -0.582 31.180 31.823 -0.102 0.000 0.648 52 V HN 0.273 nan 8.190 nan 0.000 0.447 53 I N -0.523 120.074 120.570 0.045 0.000 2.142 53 I HA -0.212 3.963 4.170 0.009 0.000 0.240 53 I C 2.587 178.712 176.117 0.013 0.000 1.078 53 I CA 1.411 62.685 61.300 -0.043 0.000 1.343 53 I CB -0.479 37.449 38.000 -0.120 0.000 1.046 53 I HN 0.186 nan 8.210 nan 0.000 0.405 54 K N 0.691 121.137 120.400 0.076 0.000 2.209 54 K HA -0.079 4.246 4.320 0.009 0.000 0.204 54 K C 1.487 178.129 176.600 0.071 0.000 1.048 54 K CA 1.176 57.511 56.287 0.080 0.000 0.940 54 K CB -0.549 32.029 32.500 0.131 0.000 0.729 54 K HN 0.578 nan 8.250 nan 0.000 0.451 55 G N 1.070 109.928 108.800 0.096 0.000 2.141 55 G HA2 -0.258 3.707 3.960 0.009 0.000 0.231 55 G HA3 -0.258 3.707 3.960 0.009 0.000 0.231 55 G C 0.698 175.641 174.900 0.071 0.000 0.984 55 G CA 0.854 46.013 45.100 0.098 0.000 0.660 55 G HN 0.371 nan 8.290 nan 0.000 0.525 56 T N -2.414 112.175 114.554 0.058 0.000 3.188 56 T HA 0.641 4.996 4.350 0.009 0.000 0.250 56 T C 0.671 175.354 174.700 -0.028 0.000 1.077 56 T CA 0.618 62.713 62.100 -0.007 0.000 0.967 56 T CB 0.340 69.169 68.868 -0.066 0.000 1.006 56 T HN 0.506 nan 8.240 nan 0.000 0.552 57 M N 1.744 121.370 119.600 0.044 0.000 2.326 57 M HA 0.462 4.947 4.480 0.009 0.000 0.292 57 M C -1.026 175.309 176.300 0.059 0.000 1.081 57 M CA -0.954 54.381 55.300 0.058 0.000 0.919 57 M CB 2.680 35.366 32.600 0.144 0.000 1.634 57 M HN 0.012 nan 8.290 nan 0.000 0.451 58 V N 4.112 124.043 119.914 0.028 0.000 2.655 58 V HA 0.552 4.677 4.120 0.009 0.000 0.300 58 V C -0.451 175.621 176.094 -0.036 0.000 1.044 58 V CA 0.939 63.239 62.300 0.000 0.000 1.095 58 V CB 1.263 33.078 31.823 -0.012 0.000 0.952 58 V HN 0.925 nan 8.190 nan 0.000 0.485 59 S N 5.177 120.797 115.700 -0.134 0.000 2.565 59 S HA 0.480 4.955 4.470 0.009 0.000 0.274 59 S C -1.101 173.185 174.600 -0.524 0.000 1.144 59 S CA -0.929 57.095 58.200 -0.294 0.000 0.849 59 S CB 1.482 64.470 63.200 -0.353 0.000 1.103 59 S HN 0.860 nan 8.310 nan 0.000 0.455 60 K N 1.630 121.710 120.400 -0.533 0.000 2.118 60 K HA 0.568 4.893 4.320 0.009 0.000 0.264 60 K C -1.210 175.009 176.600 -0.635 0.000 1.000 60 K CA -0.184 55.774 56.287 -0.549 0.000 0.929 60 K CB 0.695 32.709 32.500 -0.811 0.000 1.021 60 K HN 0.449 nan 8.250 nan 0.000 0.463 61 F N 2.006 121.970 119.950 0.024 0.000 2.546 61 F HA 0.357 4.888 4.527 0.006 0.000 0.320 61 F C -1.696 174.245 175.800 0.235 0.000 1.076 61 F CA -2.062 56.008 58.000 0.117 0.000 0.928 61 F CB 1.554 40.595 39.000 0.070 0.000 1.189 61 F HN 0.419 nan 8.300 nan 0.000 0.465 62 P HA 0.373 nan 4.420 nan 0.000 0.274 62 P C -1.311 176.103 177.300 0.191 0.000 1.256 62 P CA -0.317 62.923 63.100 0.233 0.000 0.795 62 P CB 2.389 33.992 31.700 -0.161 0.000 1.038 63 V N 0.653 120.612 119.914 0.075 0.000 3.204 63 V HA 0.430 4.555 4.120 0.009 0.000 0.298 63 V C -1.259 174.810 176.094 -0.041 0.000 1.328 63 V CA -0.912 61.406 62.300 0.031 0.000 1.035 63 V CB 2.266 34.064 31.823 -0.041 0.000 1.095 63 V HN 0.356 nan 8.190 nan 0.000 0.442 64 I N 5.702 126.234 120.570 -0.064 0.000 2.390 64 I HA 0.459 4.634 4.170 0.009 0.000 0.283 64 I C 0.363 176.447 176.117 -0.055 0.000 1.016 64 I CA -0.642 60.604 61.300 -0.091 0.000 1.151 64 I CB 1.593 39.396 38.000 -0.327 0.000 1.293 64 I HN 0.628 nan 8.210 nan 0.000 0.458 65 V N 3.408 123.268 119.914 -0.091 0.000 3.781 65 V HA 0.924 5.049 4.120 0.009 0.000 0.271 65 V C 0.631 176.398 176.094 -0.545 0.000 0.951 65 V CA -0.090 61.988 62.300 -0.370 0.000 0.896 65 V CB 0.491 31.956 31.823 -0.597 0.000 1.224 65 V HN 1.002 nan 8.190 nan 0.000 0.403 66 G N 0.209 108.530 108.800 -0.798 0.000 2.895 66 G HA2 0.068 4.033 3.960 0.009 0.000 0.686 66 G HA3 0.068 4.033 3.960 0.009 0.000 0.686 66 G C -0.262 174.546 174.900 -0.152 0.000 1.108 66 G CA 0.280 44.662 45.100 -1.196 0.000 0.761 66 G HN 2.400 nan 8.290 nan 0.000 0.611 67 H N -0.188 118.837 119.070 -0.076 0.000 3.881 67 H HA 0.246 4.809 4.556 0.013 0.000 0.266 67 H C 0.281 175.666 175.328 0.095 0.000 1.153 67 H CA 0.435 56.505 56.048 0.038 0.000 1.181 67 H CB 0.649 30.397 29.762 -0.022 0.000 1.555 67 H HN 0.612 nan 8.280 nan 0.000 0.800 68 E N 1.770 121.835 120.200 -0.224 0.000 2.035 68 E HA 0.612 4.968 4.350 0.009 0.000 0.271 68 E C -0.963 175.668 176.600 0.051 0.000 0.953 68 E CA -0.453 55.929 56.400 -0.030 0.000 0.777 68 E CB 0.616 30.253 29.700 -0.106 0.000 1.104 68 E HN 0.503 nan 8.360 nan 0.000 0.408 69 A N 3.179 126.049 122.820 0.083 0.000 2.599 69 A HA 0.652 4.977 4.320 0.009 0.000 0.290 69 A C -0.906 176.716 177.584 0.064 0.000 1.101 69 A CA -0.760 51.328 52.037 0.085 0.000 0.674 69 A CB 2.102 21.163 19.000 0.101 0.000 1.277 69 A HN 0.418 nan 8.150 nan 0.000 0.419 70 T N 0.120 114.705 114.554 0.051 0.000 2.841 70 T HA 0.772 5.128 4.350 0.009 0.000 0.283 70 T C 0.139 174.846 174.700 0.013 0.000 1.000 70 T CA 0.112 62.230 62.100 0.031 0.000 0.977 70 T CB 1.766 70.648 68.868 0.022 0.000 0.979 70 T HN 1.561 nan 8.240 nan 0.000 0.446 71 G N 1.245 110.045 108.800 -0.001 0.000 2.727 71 G HA2 0.722 4.687 3.960 0.009 0.000 0.289 71 G HA3 0.722 4.687 3.960 0.009 0.000 0.289 71 G C -1.832 173.054 174.900 -0.024 0.000 1.418 71 G CA -0.635 44.445 45.100 -0.034 0.000 0.818 71 G HN 0.603 nan 8.290 nan 0.000 0.486 72 I N 0.739 121.284 120.570 -0.042 0.000 2.545 72 I HA 0.308 4.484 4.170 0.009 0.000 0.292 72 I C 0.017 176.134 176.117 -0.000 0.000 1.040 72 I CA -0.768 60.522 61.300 -0.016 0.000 1.068 72 I CB 1.815 39.805 38.000 -0.017 0.000 1.251 72 I HN 0.134 nan 8.210 nan 0.000 0.424 73 V N 6.096 126.021 119.914 0.018 0.000 2.446 73 V HA 0.031 4.156 4.120 0.009 0.000 0.276 73 V C 1.460 177.587 176.094 0.054 0.000 1.030 73 V CA 0.114 62.435 62.300 0.035 0.000 1.033 73 V CB 0.713 32.552 31.823 0.027 0.000 0.993 73 V HN 0.819 nan 8.190 nan 0.000 0.477 74 E N 3.789 124.045 120.200 0.092 0.000 2.021 74 E HA -0.034 4.321 4.350 0.009 0.000 0.189 74 E C 0.759 177.390 176.600 0.053 0.000 0.980 74 E CA 1.255 57.723 56.400 0.113 0.000 0.803 74 E CB 0.540 30.374 29.700 0.223 0.000 0.766 74 E HN 0.797 nan 8.360 nan 0.000 0.449 75 S N 0.129 115.853 115.700 0.040 0.000 2.564 75 S HA 0.570 5.045 4.470 0.009 0.000 0.274 75 S C -0.165 174.444 174.600 0.014 0.000 1.124 75 S CA -1.014 57.196 58.200 0.016 0.000 0.869 75 S CB 1.444 64.642 63.200 -0.004 0.000 1.105 75 S HN 0.302 nan 8.310 nan 0.000 0.472 76 I N -0.038 120.536 120.570 0.007 0.000 2.404 76 I HA 0.869 5.044 4.170 0.009 0.000 0.293 76 I C 0.477 176.593 176.117 -0.002 0.000 0.992 76 I CA -0.851 60.452 61.300 0.005 0.000 1.149 76 I CB 1.164 39.167 38.000 0.005 0.000 1.315 76 I HN 0.822 nan 8.210 nan 0.000 0.446 77 G N 3.993 112.790 108.800 -0.005 0.000 2.653 77 G HA2 0.084 4.049 3.960 0.009 0.000 0.265 77 G HA3 0.084 4.049 3.960 0.009 0.000 0.265 77 G C -0.339 174.556 174.900 -0.009 0.000 1.237 77 G CA -0.482 44.612 45.100 -0.010 0.000 0.946 77 G HN 0.835 nan 8.290 nan 0.000 0.522 78 E N -0.157 120.037 120.200 -0.011 0.000 2.415 78 E HA 0.275 4.630 4.350 0.009 0.000 0.263 78 E C 1.301 177.895 176.600 -0.009 0.000 0.995 78 E CA 1.232 57.627 56.400 -0.009 0.000 0.915 78 E CB 0.500 30.194 29.700 -0.011 0.000 0.951 78 E HN 1.038 nan 8.360 nan 0.000 0.449 79 G N 3.150 111.946 108.800 -0.007 0.000 2.241 79 G HA2 -0.289 3.676 3.960 0.009 0.000 0.244 79 G HA3 -0.289 3.676 3.960 0.009 0.000 0.244 79 G C 0.337 175.234 174.900 -0.005 0.000 0.998 79 G CA 0.113 45.210 45.100 -0.006 0.000 0.621 79 G HN 0.541 nan 8.290 nan 0.000 0.519 80 V N 2.398 122.309 119.914 -0.004 0.000 2.557 80 V HA 0.357 4.482 4.120 0.009 0.000 0.301 80 V C 1.701 177.794 176.094 -0.000 0.000 1.026 80 V CA 1.782 64.081 62.300 -0.002 0.000 1.137 80 V CB 1.073 32.896 31.823 -0.001 0.000 0.917 80 V HN 0.821 nan 8.190 nan 0.000 0.484 81 T N -1.107 113.447 114.554 0.000 0.000 2.958 81 T HA -0.021 4.334 4.350 0.009 0.000 0.256 81 T C 1.438 176.141 174.700 0.004 0.000 0.983 81 T CA 0.461 62.562 62.100 0.002 0.000 0.924 81 T CB 0.196 69.064 68.868 0.001 0.000 1.136 81 T HN 0.720 nan 8.240 nan 0.000 0.506 82 T N 1.094 115.651 114.554 0.004 0.000 3.035 82 T HA 0.340 4.695 4.350 0.009 0.000 0.259 82 T C 0.706 175.411 174.700 0.009 0.000 1.078 82 T CA 0.496 62.600 62.100 0.007 0.000 1.132 82 T CB -0.465 68.407 68.868 0.007 0.000 0.900 82 T HN 0.571 nan 8.240 nan 0.000 0.480 83 V N -0.738 119.182 119.914 0.009 0.000 2.962 83 V HA 0.822 4.947 4.120 0.009 0.000 0.313 83 V C -1.133 174.967 176.094 0.010 0.000 1.099 83 V CA -1.519 60.788 62.300 0.011 0.000 0.971 83 V CB 2.374 34.205 31.823 0.013 0.000 1.028 83 V HN 0.568 nan 8.190 nan 0.000 0.430 84 K N 1.544 121.951 120.400 0.012 0.000 2.400 84 K HA 0.767 5.092 4.320 0.009 0.000 0.246 84 K C -3.195 173.413 176.600 0.014 0.000 0.995 84 K CA -2.135 54.158 56.287 0.011 0.000 0.840 84 K CB 2.126 34.632 32.500 0.010 0.000 1.293 84 K HN 0.441 nan 8.250 nan 0.000 0.445 85 P HA 0.000 nan 4.420 nan 0.000 0.265 85 P C 0.472 177.783 177.300 0.019 0.000 1.193 85 P CA 1.473 64.584 63.100 0.019 0.000 0.765 85 P CB 0.515 32.225 31.700 0.017 0.000 0.823 86 G N 1.681 110.494 108.800 0.022 0.000 2.241 86 G HA2 -0.196 3.769 3.960 0.009 0.000 0.244 86 G HA3 -0.196 3.769 3.960 0.009 0.000 0.244 86 G C 0.052 174.961 174.900 0.016 0.000 0.998 86 G CA -0.273 44.838 45.100 0.018 0.000 0.621 86 G HN 0.504 nan 8.290 nan 0.000 0.519 87 D N 0.978 121.388 120.400 0.016 0.000 2.414 87 D HA 0.419 5.064 4.640 0.009 0.000 0.242 87 D C 0.582 176.891 176.300 0.016 0.000 1.129 87 D CA 0.233 54.242 54.000 0.016 0.000 0.885 87 D CB 1.029 41.839 40.800 0.016 0.000 1.198 87 D HN 0.440 nan 8.370 nan 0.000 0.437 88 K N 1.355 121.765 120.400 0.017 0.000 2.205 88 K HA 0.454 4.779 4.320 0.009 0.000 0.279 88 K C -0.619 175.993 176.600 0.020 0.000 1.027 88 K CA -0.592 55.705 56.287 0.017 0.000 0.932 88 K CB 0.656 33.167 32.500 0.019 0.000 1.032 88 K HN 0.294 nan 8.250 nan 0.000 0.466 89 V N 1.080 121.005 119.914 0.019 0.000 3.181 89 V HA 0.614 4.739 4.120 0.009 0.000 0.308 89 V C -0.924 175.186 176.094 0.026 0.000 1.214 89 V CA -1.089 61.224 62.300 0.023 0.000 1.053 89 V CB 1.716 33.551 31.823 0.020 0.000 1.069 89 V HN 0.703 nan 8.190 nan 0.000 0.441 90 I N 2.908 123.498 120.570 0.033 0.000 2.439 90 I HA 0.475 4.650 4.170 0.009 0.000 0.285 90 I C -2.583 173.552 176.117 0.031 0.000 1.021 90 I CA -2.029 59.295 61.300 0.040 0.000 1.091 90 I CB 2.852 40.887 38.000 0.059 0.000 1.242 90 I HN 0.547 nan 8.210 nan 0.000 0.439 91 P HA 0.167 nan 4.420 nan 0.000 0.271 91 P C -1.060 176.239 177.300 -0.001 0.000 1.216 91 P CA -0.077 63.041 63.100 0.030 0.000 0.771 91 P CB 0.890 32.625 31.700 0.059 0.000 0.864 92 L N 4.716 125.907 121.223 -0.053 0.000 2.276 92 L HA 0.336 4.681 4.340 0.009 0.000 0.286 92 L C 1.696 178.439 176.870 -0.211 0.000 1.024 92 L CA -0.774 53.947 54.840 -0.198 0.000 0.826 92 L CB 0.494 42.434 42.059 -0.198 0.000 1.211 92 L HN 0.379 nan 8.230 nan 0.000 0.422 93 F N 2.198 122.012 119.950 -0.227 0.000 2.502 93 F HA 0.102 4.633 4.527 0.007 0.000 0.298 93 F C 0.417 176.069 175.800 -0.247 0.000 1.111 93 F CA 0.044 57.900 58.000 -0.240 0.000 1.445 93 F CB 0.029 38.847 39.000 -0.303 0.000 1.081 93 F HN 0.296 nan 8.300 nan 0.000 0.558 94 L N 3.207 123.949 121.223 -0.802 0.000 2.295 94 L HA 0.624 4.969 4.340 0.009 0.000 0.281 94 L C -2.813 173.880 176.870 -0.296 0.000 1.018 94 L CA -2.612 51.927 54.840 -0.502 0.000 0.841 94 L CB 0.785 42.454 42.059 -0.650 0.000 1.218 94 L HN -0.227 nan 8.230 nan 0.000 0.424 95 P HA 0.220 nan 4.420 nan 0.000 0.274 95 P C -1.510 175.752 177.300 -0.064 0.000 1.246 95 P CA -0.309 62.735 63.100 -0.094 0.000 0.795 95 P CB 0.461 32.122 31.700 -0.064 0.000 1.006 96 Q N 0.843 120.618 119.800 -0.042 0.000 3.394 96 Q HA 0.166 4.511 4.340 0.009 0.000 0.285 96 Q C 0.581 176.570 176.000 -0.017 0.000 0.866 96 Q CA -0.267 55.523 55.803 -0.023 0.000 0.844 96 Q CB -0.481 28.251 28.738 -0.011 0.000 1.472 96 Q HN 0.663 nan 8.270 nan 0.000 0.401 97 C N 0.962 120.251 119.300 -0.020 0.000 2.410 97 C HA 0.017 4.482 4.460 0.009 0.000 0.281 97 C C 1.188 176.172 174.990 -0.011 0.000 1.318 97 C CA 0.892 59.901 59.018 -0.016 0.000 1.776 97 C CB -0.757 26.973 27.740 -0.018 0.000 1.942 97 C HN 1.029 nan 8.230 nan 0.000 0.508 98 R N 0.331 120.826 120.500 -0.009 0.000 3.954 98 R HA -0.157 4.189 4.340 0.009 0.000 0.422 98 R C -0.567 175.730 176.300 -0.006 0.000 1.091 98 R CA 1.519 57.616 56.100 -0.006 0.000 1.168 98 R CB -2.341 27.957 30.300 -0.004 0.000 1.752 98 R HN 0.811 nan 8.270 nan 0.000 0.547 99 E N 0.358 120.554 120.200 -0.008 0.000 3.352 99 E HA 0.333 4.688 4.350 0.009 0.000 0.254 99 E C -0.576 176.019 176.600 -0.009 0.000 1.229 99 E CA -0.020 56.376 56.400 -0.008 0.000 0.949 99 E CB 1.073 30.768 29.700 -0.008 0.000 1.373 99 E HN 0.420 nan 8.360 nan 0.000 0.392 100 C N -1.353 117.942 119.300 -0.008 0.000 3.303 100 C HA 0.354 4.819 4.460 0.009 0.000 0.340 100 C C 1.107 176.093 174.990 -0.007 0.000 1.274 100 C CA -0.932 58.081 59.018 -0.008 0.000 1.234 100 C CB 1.055 28.789 27.740 -0.011 0.000 1.532 100 C HN 0.319 nan 8.230 nan 0.000 0.483 101 N N 1.337 120.033 118.700 -0.006 0.000 2.036 101 N HA -0.146 4.599 4.740 0.009 0.000 0.195 101 N C 2.030 177.538 175.510 -0.004 0.000 1.037 101 N CA 2.559 55.606 53.050 -0.005 0.000 0.855 101 N CB -0.758 37.726 38.487 -0.005 0.000 1.033 101 N HN 1.020 nan 8.380 nan 0.000 0.423 102 A N 0.951 123.768 122.820 -0.005 0.000 1.859 102 A HA -0.213 4.112 4.320 0.009 0.000 0.217 102 A C 2.772 180.354 177.584 -0.002 0.000 1.198 102 A CA 1.815 53.850 52.037 -0.003 0.000 0.629 102 A CB -1.289 17.709 19.000 -0.004 0.000 0.830 102 A HN 0.482 nan 8.150 nan 0.000 0.446 103 C N -1.217 118.081 119.300 -0.004 0.000 2.413 103 C HA -0.111 4.354 4.460 0.009 0.000 0.276 103 C C 2.897 177.886 174.990 -0.002 0.000 1.236 103 C CA 1.318 60.334 59.018 -0.003 0.000 1.735 103 C CB -1.352 26.385 27.740 -0.006 0.000 2.031 103 C HN 0.582 nan 8.230 nan 0.000 0.474 104 R N 0.171 120.669 120.500 -0.002 0.000 2.153 104 R HA -0.000 4.345 4.340 0.009 0.000 0.218 104 R C 0.696 176.996 176.300 -0.001 0.000 1.072 104 R CA 0.295 56.394 56.100 -0.001 0.000 0.990 104 R CB -0.278 30.021 30.300 -0.002 0.000 0.889 104 R HN 0.479 nan 8.270 nan 0.000 0.452 105 N N 1.576 120.275 118.700 -0.001 0.000 2.458 105 N HA 0.028 4.773 4.740 0.009 0.000 0.270 105 N C -1.750 173.760 175.510 0.000 0.000 1.102 105 N CA -1.957 51.093 53.050 -0.000 0.000 0.967 105 N CB 1.461 39.948 38.487 -0.000 0.000 1.078 105 N HN -0.122 nan 8.380 nan 0.000 0.471 106 P HA -0.096 nan 4.420 nan 0.000 0.219 106 P C -0.148 177.152 177.300 -0.000 0.000 1.146 106 P CA 1.233 64.333 63.100 0.000 0.000 0.808 106 P CB 0.475 32.175 31.700 0.001 0.000 0.779 107 D N -0.516 119.884 120.400 0.000 0.000 2.349 107 D HA 0.129 4.774 4.640 0.009 0.000 0.214 107 D C 1.311 177.612 176.300 0.001 0.000 1.063 107 D CA 0.315 54.315 54.000 0.000 0.000 0.847 107 D CB 0.394 41.195 40.800 0.001 0.000 0.933 107 D HN 0.177 nan 8.370 nan 0.000 0.513 108 G N 0.931 109.732 108.800 0.001 0.000 2.471 108 G HA2 0.353 4.318 3.960 0.009 0.000 0.332 108 G HA3 0.353 4.318 3.960 0.009 0.000 0.332 108 G C 0.616 175.519 174.900 0.005 0.000 1.176 108 G CA -0.423 44.679 45.100 0.002 0.000 0.949 108 G HN 0.071 nan 8.290 nan 0.000 0.488 109 N N -1.105 117.601 118.700 0.009 0.000 1.963 109 N HA -0.033 4.712 4.740 0.009 0.000 0.244 109 N C 0.264 175.783 175.510 0.015 0.000 1.288 109 N CA -0.288 52.772 53.050 0.016 0.000 0.800 109 N CB -0.145 38.359 38.487 0.028 0.000 1.293 109 N HN 0.393 nan 8.380 nan 0.000 0.483 110 L N 3.410 124.641 121.223 0.014 0.000 2.617 110 L HA 0.263 4.609 4.340 0.009 0.000 0.282 110 L C 0.376 177.243 176.870 -0.005 0.000 1.174 110 L CA -0.622 54.223 54.840 0.008 0.000 1.016 110 L CB -0.886 41.178 42.059 0.009 0.000 1.337 110 L HN 0.398 nan 8.230 nan 0.000 0.460 111 C N 4.635 123.927 119.300 -0.014 0.000 2.703 111 C HA 0.015 4.480 4.460 0.009 0.000 0.411 111 C C 2.205 177.183 174.990 -0.020 0.000 1.290 111 C CA -0.225 58.782 59.018 -0.019 0.000 2.054 111 C CB -0.271 27.452 27.740 -0.028 0.000 2.732 111 C HN 0.964 nan 8.230 nan 0.000 0.650 112 I N 2.909 123.467 120.570 -0.019 0.000 2.567 112 I HA -0.109 4.066 4.170 0.009 0.000 0.257 112 I C 2.221 178.323 176.117 -0.025 0.000 1.184 112 I CA 1.418 62.706 61.300 -0.020 0.000 1.451 112 I CB -0.231 37.759 38.000 -0.017 0.000 1.089 112 I HN 0.767 nan 8.210 nan 0.000 0.441 113 R N 0.255 120.738 120.500 -0.029 0.000 2.310 113 R HA 0.147 4.492 4.340 0.009 0.000 0.202 113 R C 0.543 176.819 176.300 -0.039 0.000 0.933 113 R CA -0.155 55.925 56.100 -0.034 0.000 1.054 113 R CB -0.012 30.266 30.300 -0.035 0.000 0.985 113 R HN 0.223 nan 8.270 nan 0.000 0.489 114 S N 1.526 117.204 115.700 -0.037 0.000 2.549 114 S HA -0.042 4.433 4.470 0.009 0.000 0.283 114 S C -0.007 174.567 174.600 -0.043 0.000 1.320 114 S CA -0.252 57.925 58.200 -0.037 0.000 1.058 114 S CB 0.861 64.046 63.200 -0.025 0.000 0.882 114 S HN 0.112 nan 8.310 nan 0.000 0.498 115 D N 2.949 123.315 120.400 -0.056 0.000 2.483 115 D HA 0.264 4.909 4.640 0.009 0.000 0.220 115 D C 0.233 176.481 176.300 -0.086 0.000 1.173 115 D CA -0.503 53.455 54.000 -0.071 0.000 0.964 115 D CB -0.427 40.322 40.800 -0.085 0.000 1.046 115 D HN 0.482 nan 8.370 nan 0.000 0.517 119 G N 2.266 111.032 108.800 -0.056 0.000 2.248 119 G HA2 -0.286 3.679 3.960 0.009 0.000 0.263 119 G HA3 -0.286 3.679 3.960 0.009 0.000 0.263 119 G C 0.760 175.621 174.900 -0.065 0.000 1.082 119 G CA 0.414 45.482 45.100 -0.054 0.000 0.863 119 G HN 0.605 nan 8.290 nan 0.000 0.495 120 R N 0.208 120.674 120.500 -0.055 0.000 2.057 120 R HA 0.209 4.554 4.340 0.009 0.000 0.229 120 R C 2.158 178.436 176.300 -0.035 0.000 1.136 120 R CA 1.198 57.267 56.100 -0.051 0.000 0.952 120 R CB -0.214 30.063 30.300 -0.038 0.000 0.848 120 R HN 1.560 nan 8.270 nan 0.000 0.430 121 G N 1.039 109.848 108.800 0.014 0.000 2.212 121 G HA2 -0.218 3.747 3.960 0.009 0.000 0.255 121 G HA3 -0.218 3.747 3.960 0.009 0.000 0.255 121 G C -0.048 174.944 174.900 0.154 0.000 1.062 121 G CA 0.303 45.479 45.100 0.126 0.000 0.815 121 G HN 0.390 nan 8.290 nan 0.000 0.497 122 V N -3.618 116.294 119.914 -0.004 0.000 3.156 122 V HA 0.905 5.030 4.120 0.009 0.000 0.310 122 V C 0.616 176.556 176.094 -0.257 0.000 1.234 122 V CA -1.573 60.631 62.300 -0.159 0.000 1.065 122 V CB 1.830 33.611 31.823 -0.071 0.000 1.088 122 V HN 0.308 nan 8.190 nan 0.000 0.451 123 L N 0.510 121.539 121.223 -0.323 0.000 2.440 123 L HA 0.659 5.005 4.340 0.009 0.000 0.262 123 L C 2.219 179.012 176.870 -0.129 0.000 1.072 123 L CA -0.203 54.499 54.840 -0.230 0.000 0.798 123 L CB 1.039 42.950 42.059 -0.247 0.000 1.307 123 L HN 0.945 nan 8.230 nan 0.000 0.475 124 A N 0.667 123.432 122.820 -0.093 0.000 1.927 124 A HA -0.250 4.075 4.320 0.009 0.000 0.220 124 A C 1.539 179.087 177.584 -0.059 0.000 1.185 124 A CA 2.220 54.219 52.037 -0.065 0.000 0.639 124 A CB -0.792 18.178 19.000 -0.051 0.000 0.820 124 A HN 0.924 nan 8.150 nan 0.000 0.451 125 D N -1.571 118.790 120.400 -0.065 0.000 2.338 125 D HA 0.242 4.887 4.640 0.009 0.000 0.239 125 D C 1.126 177.395 176.300 -0.052 0.000 1.095 125 D CA 0.935 54.903 54.000 -0.053 0.000 0.888 125 D CB -0.895 39.875 40.800 -0.050 0.000 0.899 125 D HN 0.929 nan 8.370 nan 0.000 0.525 126 G N 0.138 108.901 108.800 -0.061 0.000 2.168 126 G HA2 -0.277 3.688 3.960 0.009 0.000 0.263 126 G HA3 -0.277 3.688 3.960 0.009 0.000 0.263 126 G C 0.445 175.318 174.900 -0.046 0.000 0.977 126 G CA 0.887 45.958 45.100 -0.048 0.000 0.659 126 G HN 0.813 nan 8.290 nan 0.000 0.533 127 T N -1.918 112.592 114.554 -0.075 0.000 2.940 127 T HA 0.797 5.153 4.350 0.009 0.000 0.288 127 T C 0.325 174.950 174.700 -0.125 0.000 1.045 127 T CA 0.336 62.395 62.100 -0.067 0.000 1.018 127 T CB 2.136 70.971 68.868 -0.055 0.000 1.151 127 T HN 1.016 nan 8.240 nan 0.000 0.529 128 T N -0.813 113.700 114.554 -0.068 0.000 2.923 128 T HA 0.617 4.972 4.350 0.009 0.000 0.281 128 T C 0.499 175.180 174.700 -0.031 0.000 0.995 128 T CA -1.131 60.955 62.100 -0.024 0.000 0.985 128 T CB 1.344 70.263 68.868 0.085 0.000 1.114 128 T HN 0.549 nan 8.240 nan 0.000 0.548 129 R N -0.918 119.564 120.500 -0.030 0.000 2.531 129 R HA 0.286 4.631 4.340 0.009 0.000 0.316 129 R C -0.900 175.193 176.300 -0.344 0.000 0.955 129 R CA -0.058 55.880 56.100 -0.270 0.000 1.120 129 R CB 0.196 30.250 30.300 -0.408 0.000 1.361 129 R HN 0.564 nan 8.270 nan 0.000 0.534 130 F N 0.563 120.544 119.950 0.051 0.000 2.458 130 F HA 0.538 5.073 4.527 0.013 0.000 0.330 130 F C 0.582 176.375 175.800 -0.011 0.000 1.082 130 F CA -0.598 57.391 58.000 -0.019 0.000 0.995 130 F CB 1.718 40.665 39.000 -0.088 0.000 1.170 130 F HN -0.358 nan 8.300 nan 0.000 0.478 131 T N 1.000 115.674 114.554 0.201 0.000 2.909 131 T HA 0.554 4.909 4.350 0.009 0.000 0.299 131 T C -1.684 173.092 174.700 0.127 0.000 1.073 131 T CA -0.728 61.448 62.100 0.125 0.000 0.999 131 T CB 1.780 70.702 68.868 0.090 0.000 1.098 131 T HN 0.867 nan 8.240 nan 0.000 0.477 132 C N 3.817 123.200 119.300 0.139 0.000 2.871 132 C HA 0.550 5.015 4.460 0.009 0.000 0.378 132 C C -0.638 174.498 174.990 0.243 0.000 1.052 132 C CA -0.727 58.401 59.018 0.185 0.000 1.250 132 C CB -0.074 27.778 27.740 0.187 0.000 1.689 132 C HN 0.953 nan 8.230 nan 0.000 0.506 133 K N 4.289 124.804 120.400 0.192 0.000 3.035 133 K HA -0.210 4.115 4.320 0.009 0.000 0.262 133 K C 1.148 177.817 176.600 0.115 0.000 1.024 133 K CA 1.528 57.900 56.287 0.143 0.000 0.748 133 K CB -1.872 30.714 32.500 0.144 0.000 1.247 133 K HN 2.198 nan 8.250 nan 0.000 0.482 134 G N -0.462 108.400 108.800 0.104 0.000 2.640 134 G HA2 -0.382 3.583 3.960 0.009 0.000 0.226 134 G HA3 -0.382 3.583 3.960 0.009 0.000 0.226 134 G C 0.126 175.081 174.900 0.092 0.000 1.222 134 G CA 0.639 45.788 45.100 0.082 0.000 0.729 134 G HN 0.370 nan 8.290 nan 0.000 0.516 135 K N 2.735 123.210 120.400 0.126 0.000 2.202 135 K HA 0.452 4.777 4.320 0.009 0.000 0.264 135 K C -2.378 174.287 176.600 0.109 0.000 1.010 135 K CA -1.069 55.295 56.287 0.128 0.000 0.940 135 K CB 1.153 33.766 32.500 0.188 0.000 0.983 135 K HN 0.261 nan 8.250 nan 0.000 0.475 136 P HA 0.068 nan 4.420 nan 0.000 0.285 136 P C -0.693 176.561 177.300 -0.077 0.000 1.259 136 P CA -0.509 62.593 63.100 0.002 0.000 0.794 136 P CB 1.120 32.798 31.700 -0.036 0.000 0.940 137 V N 1.339 121.235 119.914 -0.030 0.000 2.472 137 V HA 0.464 4.589 4.120 0.009 0.000 0.290 137 V C 0.147 176.241 176.094 -0.001 0.000 1.037 137 V CA -0.828 61.436 62.300 -0.060 0.000 0.908 137 V CB 0.238 32.021 31.823 -0.066 0.000 0.985 137 V HN 0.462 nan 8.190 nan 0.000 0.454 138 H N 2.307 121.473 119.070 0.161 0.000 2.547 138 H HA 0.477 5.038 4.556 0.008 0.000 0.362 138 H C 0.323 175.839 175.328 0.313 0.000 1.181 138 H CA -0.176 56.020 56.048 0.245 0.000 1.376 138 H CB 0.438 30.273 29.762 0.121 0.000 1.488 138 H HN 0.749 nan 8.280 nan 0.000 0.583 139 H N 0.665 119.958 119.070 0.373 0.000 2.544 139 H HA 0.155 4.718 4.556 0.012 0.000 0.365 139 H C -0.788 174.721 175.328 0.301 0.000 1.268 139 H CA -0.228 56.039 56.048 0.366 0.000 1.400 139 H CB 1.195 31.126 29.762 0.282 0.000 1.538 139 H HN 0.434 nan 8.280 nan 0.000 0.597 140 F N 1.128 121.197 119.950 0.199 0.000 2.539 140 F HA 0.195 4.726 4.527 0.008 0.000 0.318 140 F C -0.084 175.751 175.800 0.058 0.000 1.135 140 F CA -0.883 57.159 58.000 0.070 0.000 0.915 140 F CB 0.866 39.871 39.000 0.008 0.000 1.176 140 F HN 0.581 nan 8.300 nan 0.000 0.440 141 M N 6.819 126.084 119.600 -0.558 0.000 2.405 141 M HA -0.371 4.114 4.480 0.009 0.000 0.181 141 M C 0.391 176.605 176.300 -0.143 0.000 0.878 141 M CA 0.668 55.669 55.300 -0.499 0.000 0.537 141 M CB -1.154 30.892 32.600 -0.923 0.000 1.090 141 M HN 0.824 nan 8.290 nan 0.000 0.874 142 N N -1.936 116.747 118.700 -0.028 0.000 2.690 142 N HA -0.234 4.512 4.740 0.009 0.000 0.249 142 N C 0.738 176.317 175.510 0.115 0.000 1.125 142 N CA 1.893 54.969 53.050 0.044 0.000 0.794 142 N CB -1.046 37.441 38.487 -0.001 0.000 1.152 142 N HN 0.910 nan 8.380 nan 0.000 0.571 143 T N -6.198 108.448 114.554 0.154 0.000 3.426 143 T HA 0.300 4.655 4.350 0.009 0.000 0.195 143 T C 0.141 174.975 174.700 0.223 0.000 0.963 143 T CA 0.706 62.916 62.100 0.183 0.000 1.154 143 T CB 0.599 69.574 68.868 0.178 0.000 1.377 143 T HN 0.172 nan 8.240 nan 0.000 0.342 144 S N 1.501 117.329 115.700 0.212 0.000 3.530 144 S HA -0.056 4.419 4.470 0.009 0.000 0.618 144 S C 0.514 175.148 174.600 0.057 0.000 0.591 144 S CA 0.533 58.806 58.200 0.121 0.000 1.420 144 S CB -1.419 61.825 63.200 0.072 0.000 0.954 144 S HN 1.270 nan 8.310 nan 0.000 0.956 145 T N -1.356 113.219 114.554 0.035 0.000 3.043 145 T HA 0.342 4.697 4.350 0.009 0.000 0.272 145 T C 0.368 175.238 174.700 0.283 0.000 0.990 145 T CA -0.251 61.905 62.100 0.093 0.000 0.897 145 T CB -0.044 68.894 68.868 0.116 0.000 1.111 145 T HN 0.569 nan 8.240 nan 0.000 0.529 146 F N 2.932 122.918 119.950 0.060 0.000 2.913 146 F HA 0.391 4.932 4.527 0.023 0.000 0.306 146 F C 0.992 176.783 175.800 -0.015 0.000 1.205 146 F CA -0.534 57.558 58.000 0.152 0.000 1.359 146 F CB 0.072 39.152 39.000 0.134 0.000 1.260 146 F HN 0.213 nan 8.300 nan 0.000 0.545 147 T N -1.530 113.001 114.554 -0.037 0.000 2.843 147 T HA 0.171 4.527 4.350 0.009 0.000 0.302 147 T C 0.713 175.030 174.700 -0.638 0.000 1.232 147 T CA -0.458 61.482 62.100 -0.266 0.000 1.009 147 T CB 1.829 70.547 68.868 -0.250 0.000 1.254 147 T HN 0.314 nan 8.240 nan 0.000 0.504 148 E N 0.206 120.022 120.200 -0.640 0.000 2.158 148 E HA 0.084 4.439 4.350 0.009 0.000 0.191 148 E C -0.581 175.512 176.600 -0.846 0.000 0.982 148 E CA 0.790 56.594 56.400 -0.994 0.000 0.823 148 E CB 0.308 29.713 29.700 -0.491 0.000 0.766 148 E HN 0.500 nan 8.360 nan 0.000 0.468 149 Y N -0.913 119.218 120.300 -0.281 0.000 2.492 149 Y HA 0.388 4.949 4.550 0.017 0.000 0.346 149 Y C -0.073 175.841 175.900 0.022 0.000 0.997 149 Y CA -0.622 57.405 58.100 -0.121 0.000 1.025 149 Y CB 2.613 41.038 38.460 -0.058 0.000 1.263 149 Y HN -0.304 nan 8.280 nan 0.000 0.454 150 T N 1.733 116.425 114.554 0.229 0.000 2.868 150 T HA 0.743 5.098 4.350 0.009 0.000 0.306 150 T C -1.994 172.827 174.700 0.202 0.000 1.224 150 T CA -0.551 61.746 62.100 0.328 0.000 1.012 150 T CB 1.131 70.152 68.868 0.255 0.000 1.221 150 T HN 0.335 nan 8.240 nan 0.000 0.499 151 V N 3.601 123.599 119.914 0.139 0.000 2.540 151 V HA 0.827 4.952 4.120 0.009 0.000 0.302 151 V C -0.002 176.162 176.094 0.117 0.000 1.035 151 V CA -0.692 61.648 62.300 0.068 0.000 0.873 151 V CB 1.251 33.056 31.823 -0.030 0.000 0.992 151 V HN 0.869 nan 8.190 nan 0.000 0.428 152 V N -0.095 119.866 119.914 0.078 0.000 3.141 152 V HA 0.691 4.816 4.120 0.009 0.000 0.312 152 V C -0.599 175.508 176.094 0.020 0.000 1.157 152 V CA -0.894 61.447 62.300 0.068 0.000 1.041 152 V CB 2.224 34.087 31.823 0.067 0.000 1.071 152 V HN 0.724 nan 8.190 nan 0.000 0.441 153 D N 0.776 121.177 120.400 0.002 0.000 2.344 153 D HA 0.148 4.793 4.640 0.009 0.000 0.244 153 D C 0.761 177.056 176.300 -0.008 0.000 1.134 153 D CA 0.109 54.100 54.000 -0.014 0.000 0.930 153 D CB 1.988 42.771 40.800 -0.027 0.000 1.175 153 D HN 0.932 nan 8.370 nan 0.000 0.437 154 E N 0.315 120.510 120.200 -0.010 0.000 2.333 154 E HA -0.156 4.199 4.350 0.009 0.000 0.198 154 E C 1.505 178.100 176.600 -0.009 0.000 1.007 154 E CA 0.680 57.076 56.400 -0.006 0.000 0.845 154 E CB 0.219 29.915 29.700 -0.006 0.000 0.766 154 E HN 0.391 nan 8.360 nan 0.000 0.507 155 S N -0.849 114.842 115.700 -0.016 0.000 2.489 155 S HA 0.035 4.510 4.470 0.009 0.000 0.228 155 S C 1.393 175.976 174.600 -0.029 0.000 0.995 155 S CA 0.328 58.515 58.200 -0.021 0.000 0.934 155 S CB 0.419 63.604 63.200 -0.025 0.000 0.771 155 S HN -0.010 nan 8.310 nan 0.000 0.522 156 S N 1.281 116.965 115.700 -0.026 0.000 2.484 156 S HA 0.520 4.995 4.470 0.009 0.000 0.242 156 S C -0.691 173.898 174.600 -0.018 0.000 1.158 156 S CA -0.527 57.652 58.200 -0.036 0.000 1.162 156 S CB 0.439 63.621 63.200 -0.030 0.000 0.850 156 S HN 0.320 nan 8.310 nan 0.000 0.477 157 V N 1.572 121.480 119.914 -0.011 0.000 2.612 157 V HA 0.716 4.841 4.120 0.009 0.000 0.301 157 V C -0.452 175.647 176.094 0.007 0.000 1.059 157 V CA -0.929 61.373 62.300 0.003 0.000 0.886 157 V CB 1.533 33.362 31.823 0.009 0.000 1.007 157 V HN 0.379 nan 8.190 nan 0.000 0.426 158 A N 4.159 126.988 122.820 0.015 0.000 2.273 158 A HA 0.664 4.989 4.320 0.009 0.000 0.315 158 A C -0.195 177.407 177.584 0.030 0.000 1.256 158 A CA -0.638 51.414 52.037 0.026 0.000 0.851 158 A CB 0.788 19.812 19.000 0.040 0.000 1.172 158 A HN 0.799 nan 8.150 nan 0.000 0.508 159 K N 3.847 124.264 120.400 0.027 0.000 2.312 159 K HA 0.475 4.800 4.320 0.009 0.000 0.287 159 K C -0.273 176.347 176.600 0.034 0.000 1.062 159 K CA -0.183 56.121 56.287 0.027 0.000 0.934 159 K CB 0.189 32.702 32.500 0.022 0.000 1.027 159 K HN 0.751 nan 8.250 nan 0.000 0.478 160 I N -0.517 120.074 120.570 0.035 0.000 3.237 160 I HA 0.401 4.576 4.170 0.009 0.000 0.308 160 I C -0.239 175.900 176.117 0.038 0.000 1.093 160 I CA -1.126 60.199 61.300 0.042 0.000 1.001 160 I CB 1.391 39.420 38.000 0.049 0.000 1.245 160 I HN 0.459 nan 8.210 nan 0.000 0.485 161 D N 2.112 122.538 120.400 0.044 0.000 2.450 161 D HA -0.036 4.609 4.640 0.009 0.000 0.247 161 D C 0.613 176.934 176.300 0.035 0.000 1.162 161 D CA 0.367 54.390 54.000 0.038 0.000 0.879 161 D CB 0.944 41.770 40.800 0.045 0.000 1.163 161 D HN 0.530 nan 8.370 nan 0.000 0.472 162 D N 3.138 123.554 120.400 0.027 0.000 2.182 162 D HA -0.172 4.473 4.640 0.009 0.000 0.201 162 D C 1.368 177.683 176.300 0.026 0.000 0.986 162 D CA 1.026 55.040 54.000 0.023 0.000 0.847 162 D CB 0.109 40.920 40.800 0.018 0.000 0.942 162 D HN 0.534 nan 8.370 nan 0.000 0.467 163 A N 0.500 123.336 122.820 0.027 0.000 2.235 163 A HA 0.280 4.605 4.320 0.009 0.000 0.208 163 A C 1.133 178.745 177.584 0.046 0.000 1.172 163 A CA 0.383 52.436 52.037 0.028 0.000 0.786 163 A CB -0.170 18.841 19.000 0.018 0.000 0.804 163 A HN 0.160 nan 8.150 nan 0.000 0.479 164 A N 1.092 123.947 122.820 0.058 0.000 2.404 164 A HA 0.535 4.860 4.320 0.009 0.000 0.273 164 A C -2.580 175.045 177.584 0.068 0.000 1.144 164 A CA -1.391 50.697 52.037 0.086 0.000 0.806 164 A CB -0.224 18.822 19.000 0.077 0.000 1.080 164 A HN 0.158 nan 8.150 nan 0.000 0.509 165 P HA 0.081 nan 4.420 nan 0.000 0.263 165 P C -1.783 175.527 177.300 0.017 0.000 1.247 165 P CA -0.933 62.205 63.100 0.064 0.000 0.876 165 P CB 0.437 32.204 31.700 0.111 0.000 0.928 166 P HA -0.211 nan 4.420 nan 0.000 0.221 166 P C 1.031 178.331 177.300 -0.000 0.000 1.145 166 P CA 1.462 64.566 63.100 0.007 0.000 0.795 166 P CB 0.083 31.794 31.700 0.018 0.000 0.775 167 E N 0.741 120.942 120.200 0.002 0.000 2.481 167 E HA -0.064 4.291 4.350 0.009 0.000 0.195 167 E C 1.247 177.828 176.600 -0.031 0.000 1.047 167 E CA 0.682 57.081 56.400 -0.002 0.000 0.867 167 E CB -0.134 29.571 29.700 0.008 0.000 0.858 167 E HN 0.289 nan 8.360 nan 0.000 0.513 168 K N 0.385 120.741 120.400 -0.073 0.000 2.353 168 K HA 0.080 4.405 4.320 0.009 0.000 0.206 168 K C 2.057 178.477 176.600 -0.300 0.000 1.191 168 K CA 0.836 57.024 56.287 -0.166 0.000 0.897 168 K CB 0.286 32.698 32.500 -0.147 0.000 1.283 168 K HN 0.051 nan 8.250 nan 0.000 0.477 169 V N 0.958 120.681 119.914 -0.319 0.000 3.383 169 V HA -0.165 3.960 4.120 0.009 0.000 0.272 169 V C 2.208 178.235 176.094 -0.110 0.000 1.181 169 V CA 1.210 63.332 62.300 -0.297 0.000 1.171 169 V CB -1.767 29.942 31.823 -0.190 0.000 0.800 169 V HN 0.473 nan 8.190 nan 0.000 0.515 170 C N -0.943 118.318 119.300 -0.065 0.000 2.432 170 C HA 0.125 4.590 4.460 0.009 0.000 0.282 170 C C 2.313 177.326 174.990 0.040 0.000 1.388 170 C CA 0.179 59.202 59.018 0.008 0.000 1.777 170 C CB -1.715 26.040 27.740 0.026 0.000 1.882 170 C HN 0.563 nan 8.230 nan 0.000 0.520 171 L N 0.771 121.998 121.223 0.006 0.000 2.275 171 L HA 0.054 4.399 4.340 0.009 0.000 0.215 171 L C 2.401 179.375 176.870 0.174 0.000 1.119 171 L CA 1.151 56.032 54.840 0.068 0.000 0.790 171 L CB -0.449 41.618 42.059 0.012 0.000 0.919 171 L HN 0.342 nan 8.230 nan 0.000 0.443 172 I N -0.045 120.612 120.570 0.145 0.000 3.444 172 I HA -0.075 4.100 4.170 0.009 0.000 0.287 172 I C 1.976 178.293 176.117 0.333 0.000 1.302 172 I CA 0.595 62.043 61.300 0.247 0.000 1.368 172 I CB -0.402 37.697 38.000 0.165 0.000 1.048 172 I HN 0.200 nan 8.210 nan 0.000 0.487 173 G N -0.939 108.034 108.800 0.289 0.000 3.088 173 G HA2 0.090 4.055 3.960 0.009 0.000 0.217 173 G HA3 0.090 4.055 3.960 0.009 0.000 0.217 173 G C 0.467 175.616 174.900 0.415 0.000 1.159 173 G CA 0.448 45.716 45.100 0.281 0.000 0.760 173 G HN 0.470 nan 8.290 nan 0.000 0.550 174 C N -2.615 117.000 119.300 0.524 0.000 3.755 174 C HA 0.469 4.934 4.460 0.009 0.000 0.144 174 C C 2.709 177.965 174.990 0.444 0.000 3.662 174 C CA 1.523 60.908 59.018 0.612 0.000 1.099 174 C CB -0.330 27.664 27.740 0.424 0.000 3.107 174 C HN 0.515 nan 8.230 nan 0.000 0.499 175 G N 1.229 110.193 108.800 0.274 0.000 2.867 175 G HA2 -0.414 3.551 3.960 0.009 0.000 0.244 175 G HA3 -0.414 3.551 3.960 0.009 0.000 0.244 175 G C 1.304 176.309 174.900 0.174 0.000 1.151 175 G CA 2.131 47.346 45.100 0.193 0.000 0.750 175 G HN 0.911 nan 8.290 nan 0.000 0.652 176 F N 1.592 121.564 119.950 0.035 0.000 2.075 176 F HA -0.072 4.460 4.527 0.009 0.000 0.297 176 F C 3.073 178.831 175.800 -0.070 0.000 1.113 176 F CA 2.227 60.191 58.000 -0.060 0.000 1.218 176 F CB -0.340 38.567 39.000 -0.154 0.000 0.984 176 F HN 0.184 nan 8.300 nan 0.000 0.472 177 S N -0.143 115.470 115.700 -0.145 0.000 2.387 177 S HA -0.215 4.260 4.470 0.009 0.000 0.230 177 S C 1.857 176.222 174.600 -0.393 0.000 1.035 177 S CA 1.793 59.766 58.200 -0.379 0.000 1.014 177 S CB -0.662 62.344 63.200 -0.324 0.000 0.836 177 S HN 0.531 nan 8.310 nan 0.000 0.466 178 T N 1.343 115.829 114.554 -0.113 0.000 2.639 178 T HA -0.041 4.315 4.350 0.009 0.000 0.261 178 T C 2.100 176.736 174.700 -0.106 0.000 1.053 178 T CA 1.361 63.450 62.100 -0.018 0.000 1.158 178 T CB -1.033 67.944 68.868 0.182 0.000 0.863 178 T HN 0.523 nan 8.240 nan 0.000 0.413 179 G N -0.264 108.466 108.800 -0.116 0.000 2.459 179 G HA2 -0.251 3.714 3.960 0.009 0.000 0.217 179 G HA3 -0.251 3.714 3.960 0.009 0.000 0.217 179 G C 1.386 176.131 174.900 -0.259 0.000 1.183 179 G CA 0.856 45.861 45.100 -0.159 0.000 0.776 179 G HN 0.543 nan 8.290 nan 0.000 0.552 180 Y N 1.454 121.399 120.300 -0.593 0.000 2.097 180 Y HA -0.126 4.430 4.550 0.010 0.000 0.282 180 Y C 2.963 178.592 175.900 -0.452 0.000 1.152 180 Y CA 1.669 59.364 58.100 -0.675 0.000 1.136 180 Y CB -0.313 37.381 38.460 -1.277 0.000 0.975 180 Y HN 0.190 nan 8.280 nan 0.000 0.498 181 G N -0.676 107.940 108.800 -0.306 0.000 2.432 181 G HA2 -0.270 3.695 3.960 0.009 0.000 0.219 181 G HA3 -0.270 3.695 3.960 0.009 0.000 0.219 181 G C 1.753 176.535 174.900 -0.197 0.000 1.135 181 G CA 0.774 45.712 45.100 -0.268 0.000 0.767 181 G HN 0.590 nan 8.290 nan 0.000 0.550 182 A N 0.948 123.674 122.820 -0.156 0.000 1.948 182 A HA 0.178 4.503 4.320 0.009 0.000 0.220 182 A C 2.709 180.318 177.584 0.043 0.000 1.177 182 A CA 2.489 54.514 52.037 -0.019 0.000 0.636 182 A CB -0.544 18.449 19.000 -0.010 0.000 0.815 182 A HN 0.761 nan 8.150 nan 0.000 0.449 183 A N -1.403 121.297 122.820 -0.199 0.000 1.924 183 A HA 0.267 4.593 4.320 0.009 0.000 0.211 183 A C 2.153 179.620 177.584 -0.196 0.000 1.198 183 A CA 1.229 53.156 52.037 -0.182 0.000 0.657 183 A CB -0.490 18.256 19.000 -0.423 0.000 0.852 183 A HN 0.312 nan 8.150 nan 0.000 0.454 184 V N -0.055 119.671 119.914 -0.313 0.000 2.407 184 V HA -0.107 4.018 4.120 0.009 0.000 0.245 184 V C 2.314 178.302 176.094 -0.177 0.000 1.041 184 V CA 2.144 64.268 62.300 -0.295 0.000 1.040 184 V CB -0.376 31.169 31.823 -0.464 0.000 0.671 184 V HN 0.481 nan 8.190 nan 0.000 0.455 185 K N -1.125 119.183 120.400 -0.153 0.000 2.287 185 K HA 0.061 4.386 4.320 0.009 0.000 0.199 185 K C 2.133 178.706 176.600 -0.045 0.000 1.061 185 K CA 1.060 57.292 56.287 -0.092 0.000 0.976 185 K CB 0.137 32.578 32.500 -0.098 0.000 0.898 185 K HN 0.367 nan 8.250 nan 0.000 0.492 186 T N -0.077 114.464 114.554 -0.022 0.000 2.837 186 T HA -0.020 4.335 4.350 0.009 0.000 0.248 186 T C 1.861 176.592 174.700 0.053 0.000 1.033 186 T CA 1.219 63.333 62.100 0.024 0.000 1.150 186 T CB -0.223 68.674 68.868 0.049 0.000 0.865 186 T HN 0.344 nan 8.240 nan 0.000 0.425 187 G N 0.857 109.712 108.800 0.092 0.000 2.464 187 G HA2 -0.029 3.936 3.960 0.009 0.000 0.217 187 G HA3 -0.029 3.936 3.960 0.009 0.000 0.217 187 G C 0.374 175.286 174.900 0.020 0.000 1.138 187 G CA 0.187 45.342 45.100 0.092 0.000 0.793 187 G HN 0.524 nan 8.290 nan 0.000 0.539 188 K N -0.538 119.833 120.400 -0.048 0.000 3.096 188 K HA -0.146 4.179 4.320 0.009 0.000 0.266 188 K C 0.113 176.606 176.600 -0.179 0.000 1.043 188 K CA 0.095 56.336 56.287 -0.078 0.000 0.758 188 K CB -2.278 30.221 32.500 -0.002 0.000 1.260 188 K HN 0.213 nan 8.250 nan 0.000 0.481 189 V N 1.227 120.876 119.914 -0.442 0.000 2.872 189 V HA -0.182 3.943 4.120 0.009 0.000 0.302 189 V C 1.143 177.086 176.094 -0.253 0.000 1.166 189 V CA 0.928 62.773 62.300 -0.758 0.000 1.298 189 V CB 0.242 31.744 31.823 -0.534 0.000 0.894 189 V HN 0.209 nan 8.190 nan 0.000 0.509 190 K N 5.053 125.418 120.400 -0.057 0.000 2.156 190 K HA 0.466 4.791 4.320 0.009 0.000 0.250 190 K C -2.618 174.006 176.600 0.041 0.000 0.955 190 K CA -1.902 54.412 56.287 0.046 0.000 0.855 190 K CB 1.413 33.991 32.500 0.130 0.000 1.101 190 K HN 0.354 nan 8.250 nan 0.000 0.434 191 P HA -0.063 nan 4.420 nan 0.000 0.266 191 P C 0.517 177.839 177.300 0.037 0.000 1.195 191 P CA 0.873 63.985 63.100 0.020 0.000 0.768 191 P CB 0.393 32.099 31.700 0.011 0.000 0.838 192 G N 1.512 110.334 108.800 0.038 0.000 2.189 192 G HA2 -0.264 3.701 3.960 0.009 0.000 0.267 192 G HA3 -0.264 3.701 3.960 0.009 0.000 0.267 192 G C 0.486 175.427 174.900 0.068 0.000 0.975 192 G CA 0.499 45.624 45.100 0.043 0.000 0.644 192 G HN 0.778 nan 8.290 nan 0.000 0.537 193 S N -0.995 114.770 115.700 0.109 0.000 2.641 193 S HA 0.688 5.163 4.470 0.009 0.000 0.261 193 S C 0.081 174.782 174.600 0.169 0.000 1.257 193 S CA 0.482 58.788 58.200 0.176 0.000 0.983 193 S CB 1.787 65.204 63.200 0.363 0.000 0.990 193 S HN 0.554 nan 8.310 nan 0.000 0.572 194 T N 0.890 115.566 114.554 0.203 0.000 2.815 194 T HA 0.540 4.895 4.350 0.009 0.000 0.289 194 T C -0.618 174.228 174.700 0.243 0.000 1.000 194 T CA -0.481 61.722 62.100 0.172 0.000 0.958 194 T CB 0.015 68.958 68.868 0.125 0.000 0.944 194 T HN 0.784 nan 8.240 nan 0.000 0.442 195 C N 2.930 122.373 119.300 0.239 0.000 2.454 195 C HA 0.875 5.340 4.460 0.009 0.000 0.336 195 C C 0.002 175.134 174.990 0.236 0.000 1.189 195 C CA -0.795 58.414 59.018 0.318 0.000 1.877 195 C CB 1.108 29.065 27.740 0.362 0.000 2.348 195 C HN 0.626 nan 8.230 nan 0.000 0.508 196 V N 2.341 122.435 119.914 0.299 0.000 2.525 196 V HA 0.439 4.564 4.120 0.009 0.000 0.299 196 V C -0.579 175.724 176.094 0.348 0.000 1.034 196 V CA -0.319 62.113 62.300 0.219 0.000 0.863 196 V CB 1.750 33.696 31.823 0.206 0.000 0.999 196 V HN 0.730 nan 8.190 nan 0.000 0.423 197 V N 5.330 125.357 119.914 0.188 0.000 2.370 197 V HA 0.469 4.594 4.120 0.009 0.000 0.283 197 V C -0.502 175.667 176.094 0.125 0.000 1.023 197 V CA -0.413 62.029 62.300 0.237 0.000 0.857 197 V CB 1.323 33.200 31.823 0.089 0.000 0.985 197 V HN 0.691 nan 8.190 nan 0.000 0.443 198 F N 3.570 123.607 119.950 0.145 0.000 2.335 198 F HA 0.671 5.202 4.527 0.008 0.000 0.365 198 F C 0.929 176.793 175.800 0.107 0.000 1.122 198 F CA 0.144 58.215 58.000 0.119 0.000 1.151 198 F CB 1.245 40.318 39.000 0.122 0.000 1.282 198 F HN 0.764 nan 8.300 nan 0.000 0.513 199 G N 4.039 112.941 108.800 0.170 0.000 3.400 199 G HA2 -0.085 3.880 3.960 0.009 0.000 0.679 199 G HA3 -0.085 3.880 3.960 0.009 0.000 0.679 199 G C -0.796 174.168 174.900 0.106 0.000 1.239 199 G CA -1.118 44.067 45.100 0.141 0.000 1.049 199 G HN 0.597 nan 8.290 nan 0.000 0.539 200 L N 2.718 124.005 121.223 0.107 0.000 3.073 200 L HA 0.437 4.782 4.340 0.009 0.000 0.242 200 L C 1.602 178.522 176.870 0.083 0.000 1.317 200 L CA 0.178 55.078 54.840 0.100 0.000 1.081 200 L CB 0.029 42.178 42.059 0.149 0.000 1.456 200 L HN 0.709 nan 8.230 nan 0.000 0.525 201 G N -0.491 108.351 108.800 0.069 0.000 2.582 201 G HA2 0.332 4.297 3.960 0.009 0.000 0.232 201 G HA3 0.332 4.297 3.960 0.009 0.000 0.232 201 G C 1.025 175.956 174.900 0.052 0.000 1.458 201 G CA 0.309 45.441 45.100 0.054 0.000 1.062 201 G HN 0.230 nan 8.290 nan 0.000 0.566 202 G N -1.259 107.568 108.800 0.045 0.000 2.402 202 G HA2 -0.077 3.888 3.960 0.009 0.000 0.216 202 G HA3 -0.077 3.888 3.960 0.009 0.000 0.216 202 G C 1.610 176.549 174.900 0.065 0.000 1.162 202 G CA 1.392 46.525 45.100 0.055 0.000 0.777 202 G HN 0.394 nan 8.290 nan 0.000 0.539 203 V N 1.427 121.376 119.914 0.058 0.000 2.453 203 V HA 0.025 4.150 4.120 0.009 0.000 0.247 203 V C 3.092 179.201 176.094 0.025 0.000 1.048 203 V CA 1.675 64.006 62.300 0.051 0.000 1.049 203 V CB -0.786 31.074 31.823 0.061 0.000 0.672 203 V HN 0.417 nan 8.190 nan 0.000 0.457 204 G N 0.154 108.977 108.800 0.038 0.000 2.418 204 G HA2 -0.198 3.767 3.960 0.009 0.000 0.217 204 G HA3 -0.198 3.767 3.960 0.009 0.000 0.217 204 G C 1.570 176.474 174.900 0.007 0.000 1.158 204 G CA 0.816 45.932 45.100 0.027 0.000 0.771 204 G HN 0.464 nan 8.290 nan 0.000 0.545 205 L N 1.007 122.251 121.223 0.036 0.000 2.131 205 L HA -0.080 4.265 4.340 0.009 0.000 0.210 205 L C 3.124 180.026 176.870 0.054 0.000 1.092 205 L CA 1.152 56.020 54.840 0.046 0.000 0.759 205 L CB -0.277 41.821 42.059 0.066 0.000 0.903 205 L HN 0.196 nan 8.230 nan 0.000 0.435 206 S N -0.629 115.104 115.700 0.055 0.000 2.387 206 S HA -0.109 4.366 4.470 0.009 0.000 0.226 206 S C 2.072 176.640 174.600 -0.053 0.000 1.026 206 S CA 0.848 59.085 58.200 0.062 0.000 0.972 206 S CB -0.216 62.999 63.200 0.026 0.000 0.814 206 S HN 0.140 nan 8.310 nan 0.000 0.477 207 V N 2.694 122.524 119.914 -0.139 0.000 2.255 207 V HA -0.206 3.919 4.120 0.009 0.000 0.247 207 V C 2.156 178.089 176.094 -0.267 0.000 1.051 207 V CA 1.675 63.784 62.300 -0.319 0.000 1.018 207 V CB -0.735 30.817 31.823 -0.452 0.000 0.641 207 V HN 0.451 nan 8.190 nan 0.000 0.445 208 I N -0.752 119.731 120.570 -0.145 0.000 2.151 208 I HA -0.390 3.785 4.170 0.009 0.000 0.243 208 I C 2.553 178.653 176.117 -0.028 0.000 1.080 208 I CA 2.104 63.358 61.300 -0.078 0.000 1.339 208 I CB -0.372 37.616 38.000 -0.020 0.000 1.039 208 I HN 0.312 nan 8.210 nan 0.000 0.409 209 M N 0.158 119.783 119.600 0.043 0.000 2.108 209 M HA -0.153 4.332 4.480 0.009 0.000 0.261 209 M C 2.395 178.777 176.300 0.136 0.000 1.066 209 M CA 2.116 57.508 55.300 0.153 0.000 1.107 209 M CB -0.892 31.875 32.600 0.278 0.000 1.356 209 M HN 0.392 nan 8.290 nan 0.000 0.406 210 G N -0.521 108.271 108.800 -0.013 0.000 2.418 210 G HA2 -0.205 3.760 3.960 0.009 0.000 0.217 210 G HA3 -0.205 3.760 3.960 0.009 0.000 0.217 210 G C 1.481 176.205 174.900 -0.293 0.000 1.158 210 G CA 1.028 45.896 45.100 -0.386 0.000 0.771 210 G HN 0.479 nan 8.290 nan 0.000 0.545 211 C N 0.068 119.235 119.300 -0.220 0.000 2.435 211 C HA 0.081 4.546 4.460 0.009 0.000 0.279 211 C C 2.698 177.643 174.990 -0.076 0.000 1.321 211 C CA 1.088 60.014 59.018 -0.154 0.000 1.752 211 C CB -0.531 27.139 27.740 -0.117 0.000 1.959 211 C HN 0.574 nan 8.230 nan 0.000 0.500 212 K N 1.531 121.911 120.400 -0.034 0.000 2.155 212 K HA -0.124 4.201 4.320 0.009 0.000 0.203 212 K C 2.097 178.709 176.600 0.020 0.000 1.052 212 K CA 1.790 58.084 56.287 0.012 0.000 0.948 212 K CB -0.111 32.417 32.500 0.047 0.000 0.728 212 K HN 0.605 nan 8.250 nan 0.000 0.448 213 S N -0.074 115.635 115.700 0.014 0.000 2.428 213 S HA 0.017 4.492 4.470 0.009 0.000 0.230 213 S C 2.046 176.628 174.600 -0.031 0.000 1.014 213 S CA 0.589 58.805 58.200 0.027 0.000 0.957 213 S CB 0.043 63.288 63.200 0.074 0.000 0.784 213 S HN 0.352 nan 8.310 nan 0.000 0.499 214 A N 1.095 123.864 122.820 -0.084 0.000 2.167 214 A HA 0.507 4.832 4.320 0.009 0.000 0.214 214 A C 1.832 179.392 177.584 -0.041 0.000 1.151 214 A CA 0.783 52.769 52.037 -0.086 0.000 0.735 214 A CB -1.073 17.844 19.000 -0.139 0.000 0.802 214 A HN 1.536 nan 8.150 nan 0.000 0.467 215 G N -2.260 106.528 108.800 -0.020 0.000 2.148 215 G HA2 0.169 4.134 3.960 0.009 0.000 0.203 215 G HA3 0.169 4.134 3.960 0.009 0.000 0.203 215 G C 0.450 175.356 174.900 0.011 0.000 0.993 215 G CA 0.188 45.288 45.100 0.001 0.000 0.661 215 G HN 1.588 nan 8.290 nan 0.000 0.518 216 A N 0.127 122.951 122.820 0.006 0.000 2.586 216 A HA 0.578 4.903 4.320 0.009 0.000 0.231 216 A C 1.608 179.214 177.584 0.037 0.000 1.055 216 A CA 1.708 53.765 52.037 0.033 0.000 0.756 216 A CB 0.480 19.500 19.000 0.034 0.000 0.988 216 A HN 1.412 nan 8.150 nan 0.000 0.509 217 S N 1.090 116.820 115.700 0.050 0.000 2.483 217 S HA 0.160 4.635 4.470 0.009 0.000 0.221 217 S C 0.792 175.416 174.600 0.039 0.000 1.030 217 S CA 0.269 58.493 58.200 0.040 0.000 0.925 217 S CB -0.085 63.141 63.200 0.042 0.000 0.795 217 S HN 0.685 nan 8.310 nan 0.000 0.511 218 R N 0.427 120.958 120.500 0.052 0.000 2.564 218 R HA 0.521 4.866 4.340 0.009 0.000 0.284 218 R C -1.748 174.586 176.300 0.057 0.000 1.031 218 R CA -0.340 55.787 56.100 0.045 0.000 0.904 218 R CB 1.764 32.092 30.300 0.048 0.000 1.199 218 R HN 0.230 nan 8.270 nan 0.000 0.443 219 I N 4.799 125.389 120.570 0.034 0.000 2.517 219 I HA 0.357 4.532 4.170 0.009 0.000 0.280 219 I C -0.386 175.729 176.117 -0.004 0.000 1.061 219 I CA -0.376 60.944 61.300 0.034 0.000 1.091 219 I CB 1.763 39.774 38.000 0.019 0.000 1.205 219 I HN 0.393 nan 8.210 nan 0.000 0.459 220 I N 5.085 125.651 120.570 -0.006 0.000 2.331 220 I HA 0.457 4.632 4.170 0.009 0.000 0.292 220 I C 0.876 176.927 176.117 -0.109 0.000 0.998 220 I CA -0.244 61.013 61.300 -0.072 0.000 1.267 220 I CB 1.421 39.379 38.000 -0.069 0.000 1.386 220 I HN 0.569 nan 8.210 nan 0.000 0.476 221 G N 7.092 115.787 108.800 -0.174 0.000 2.389 221 G HA2 0.771 4.736 3.960 0.009 0.000 0.317 221 G HA3 0.771 4.736 3.960 0.009 0.000 0.317 221 G C -0.693 174.042 174.900 -0.275 0.000 1.137 221 G CA -0.445 44.546 45.100 -0.182 0.000 0.870 221 G HN 0.504 nan 8.290 nan 0.000 0.496 222 I N 1.054 121.495 120.570 -0.215 0.000 2.619 222 I HA 0.463 4.639 4.170 0.009 0.000 0.292 222 I C -1.365 174.764 176.117 0.020 0.000 1.100 222 I CA -0.708 60.470 61.300 -0.203 0.000 1.043 222 I CB 2.682 40.370 38.000 -0.520 0.000 1.239 222 I HN 0.359 nan 8.210 nan 0.000 0.420 223 D N 4.211 124.731 120.400 0.201 0.000 2.685 223 D HA 0.274 4.920 4.640 0.009 0.000 0.236 223 D C -0.027 176.405 176.300 0.220 0.000 1.233 223 D CA -0.484 53.658 54.000 0.238 0.000 0.760 223 D CB 2.497 43.474 40.800 0.296 0.000 1.410 223 D HN 0.384 nan 8.370 nan 0.000 0.439 224 L N 1.423 122.724 121.223 0.130 0.000 2.240 224 L HA 0.074 4.419 4.340 0.009 0.000 0.211 224 L C 1.221 178.085 176.870 -0.010 0.000 1.106 224 L CA 0.572 55.460 54.840 0.080 0.000 0.793 224 L CB -0.079 42.029 42.059 0.081 0.000 0.927 224 L HN 0.283 nan 8.230 nan 0.000 0.446 225 N N 0.573 119.245 118.700 -0.046 0.000 2.500 225 N HA 0.049 4.794 4.740 0.009 0.000 0.236 225 N C 0.634 175.893 175.510 -0.418 0.000 1.022 225 N CA -0.249 52.710 53.050 -0.151 0.000 0.935 225 N CB 0.652 39.098 38.487 -0.068 0.000 1.147 225 N HN 0.085 nan 8.380 nan 0.000 0.512 226 K N 1.758 121.774 120.400 -0.640 0.000 2.442 226 K HA -0.083 4.242 4.320 0.009 0.000 0.198 226 K C 0.166 176.307 176.600 -0.764 0.000 1.042 226 K CA 0.692 56.206 56.287 -1.290 0.000 0.958 226 K CB 0.246 32.253 32.500 -0.822 0.000 0.766 226 K HN 0.577 nan 8.250 nan 0.000 0.474 227 D N 0.950 121.133 120.400 -0.361 0.000 2.312 227 D HA -0.080 4.565 4.640 0.009 0.000 0.211 227 D C 1.424 177.673 176.300 -0.085 0.000 0.964 227 D CA 0.794 54.694 54.000 -0.166 0.000 0.877 227 D CB 0.191 40.933 40.800 -0.095 0.000 0.924 227 D HN 0.060 nan 8.370 nan 0.000 0.515 228 K N 0.126 120.471 120.400 -0.091 0.000 2.366 228 K HA 0.005 4.330 4.320 0.009 0.000 0.198 228 K C 1.676 178.418 176.600 0.237 0.000 1.044 228 K CA 0.094 56.422 56.287 0.068 0.000 0.973 228 K CB -0.120 32.437 32.500 0.096 0.000 0.767 228 K HN 0.158 nan 8.250 nan 0.000 0.475 229 F N 1.918 121.873 119.950 0.009 0.000 2.134 229 F HA -0.133 4.399 4.527 0.008 0.000 0.299 229 F C 2.423 178.227 175.800 0.007 0.000 1.097 229 F CA 0.729 58.732 58.000 0.005 0.000 1.264 229 F CB -1.036 37.966 39.000 0.003 0.000 1.001 229 F HN 0.231 nan 8.300 nan 0.000 0.479 230 E N 0.580 120.900 120.200 0.200 0.000 2.085 230 E HA -0.277 4.078 4.350 0.009 0.000 0.194 230 E C 2.255 178.906 176.600 0.085 0.000 0.994 230 E CA 1.584 58.051 56.400 0.112 0.000 0.801 230 E CB -0.039 29.704 29.700 0.071 0.000 0.743 230 E HN 0.291 nan 8.360 nan 0.000 0.453 231 K N 0.130 120.580 120.400 0.085 0.000 2.057 231 K HA -0.074 4.251 4.320 0.009 0.000 0.206 231 K C 1.960 178.601 176.600 0.069 0.000 1.050 231 K CA 1.197 57.524 56.287 0.066 0.000 0.935 231 K CB -0.243 32.293 32.500 0.060 0.000 0.715 231 K HN 0.171 nan 8.250 nan 0.000 0.439 232 A N 1.022 123.895 122.820 0.087 0.000 1.892 232 A HA -0.210 4.115 4.320 0.009 0.000 0.218 232 A C 2.111 179.717 177.584 0.036 0.000 1.188 232 A CA 1.951 54.024 52.037 0.060 0.000 0.631 232 A CB -0.548 18.486 19.000 0.057 0.000 0.822 232 A HN 0.324 nan 8.150 nan 0.000 0.447 233 M N -0.575 119.048 119.600 0.038 0.000 2.213 233 M HA -0.095 4.390 4.480 0.009 0.000 0.263 233 M C 2.401 178.719 176.300 0.030 0.000 1.062 233 M CA 1.529 56.843 55.300 0.023 0.000 1.105 233 M CB -1.474 31.143 32.600 0.028 0.000 1.385 233 M HN 0.503 nan 8.290 nan 0.000 0.417 234 A N 0.221 123.064 122.820 0.038 0.000 2.014 234 A HA 0.011 4.336 4.320 0.009 0.000 0.218 234 A C 2.095 179.704 177.584 0.042 0.000 1.163 234 A CA 1.462 53.521 52.037 0.037 0.000 0.652 234 A CB -0.696 18.326 19.000 0.036 0.000 0.808 234 A HN 0.410 nan 8.150 nan 0.000 0.449 235 V N -4.587 115.355 119.914 0.048 0.000 3.608 235 V HA 0.563 4.688 4.120 0.009 0.000 0.269 235 V C 1.268 177.396 176.094 0.056 0.000 1.245 235 V CA 1.184 63.520 62.300 0.060 0.000 1.138 235 V CB -0.159 31.705 31.823 0.068 0.000 0.841 235 V HN 1.006 nan 8.190 nan 0.000 0.451 236 G N -0.501 108.323 108.800 0.039 0.000 3.259 236 G HA2 0.142 4.107 3.960 0.009 0.000 0.217 236 G HA3 0.142 4.107 3.960 0.009 0.000 0.217 236 G C 0.504 175.412 174.900 0.014 0.000 0.993 236 G CA 0.066 45.184 45.100 0.031 0.000 0.836 236 G HN 1.240 nan 8.290 nan 0.000 0.514 237 A N 1.060 123.883 122.820 0.004 0.000 2.531 237 A HA 0.517 4.842 4.320 0.009 0.000 0.236 237 A C 1.621 179.193 177.584 -0.019 0.000 1.062 237 A CA 1.712 53.738 52.037 -0.018 0.000 0.760 237 A CB 0.235 19.210 19.000 -0.042 0.000 0.995 237 A HN 1.216 nan 8.150 nan 0.000 0.501 238 T N -1.260 113.279 114.554 -0.024 0.000 3.044 238 T HA 0.312 4.667 4.350 0.009 0.000 0.250 238 T C 0.286 174.962 174.700 -0.040 0.000 1.081 238 T CA 0.658 62.746 62.100 -0.020 0.000 1.040 238 T CB -0.362 68.503 68.868 -0.006 0.000 0.962 238 T HN 0.997 nan 8.240 nan 0.000 0.506 239 E N -0.982 119.173 120.200 -0.076 0.000 2.398 239 E HA 0.462 4.817 4.350 0.009 0.000 0.280 239 E C -2.062 174.409 176.600 -0.216 0.000 1.122 239 E CA -1.127 55.203 56.400 -0.116 0.000 0.873 239 E CB 0.745 30.394 29.700 -0.085 0.000 1.294 239 E HN 0.139 nan 8.360 nan 0.000 0.435 240 C N 1.012 120.102 119.300 -0.349 0.000 2.994 240 C HA 0.884 5.349 4.460 0.009 0.000 0.305 240 C C -0.613 173.980 174.990 -0.662 0.000 1.251 240 C CA -0.418 58.194 59.018 -0.677 0.000 1.478 240 C CB 0.932 27.865 27.740 -1.345 0.000 1.922 240 C HN 0.769 nan 8.230 nan 0.000 0.472 241 I N -0.725 119.483 120.570 -0.603 0.000 3.181 241 I HA 0.838 5.013 4.170 0.009 0.000 0.311 241 I C -0.804 175.320 176.117 0.012 0.000 1.287 241 I CA -0.218 60.957 61.300 -0.209 0.000 0.958 241 I CB 1.973 39.908 38.000 -0.109 0.000 1.294 241 I HN 0.554 nan 8.210 nan 0.000 0.467 242 S N 1.607 117.413 115.700 0.175 0.000 2.513 242 S HA 0.636 5.111 4.470 0.009 0.000 0.299 242 S C -2.211 172.449 174.600 0.099 0.000 1.087 242 S CA -1.505 56.817 58.200 0.204 0.000 1.012 242 S CB 1.827 65.172 63.200 0.241 0.000 1.044 242 S HN 0.577 nan 8.310 nan 0.000 0.485 243 P HA -0.095 nan 4.420 nan 0.000 0.217 243 P C 0.742 178.084 177.300 0.069 0.000 1.148 243 P CA 1.150 64.297 63.100 0.079 0.000 0.828 243 P CB 0.157 31.920 31.700 0.104 0.000 0.783 244 K N -0.973 119.468 120.400 0.069 0.000 2.486 244 K HA -0.015 4.310 4.320 0.009 0.000 0.194 244 K C 0.975 177.605 176.600 0.050 0.000 1.033 244 K CA 0.727 57.047 56.287 0.054 0.000 1.004 244 K CB -0.721 31.808 32.500 0.048 0.000 0.798 244 K HN 0.197 nan 8.250 nan 0.000 0.495 245 D N 0.885 121.320 120.400 0.058 0.000 2.351 245 D HA -0.057 4.588 4.640 0.009 0.000 0.216 245 D C 0.528 176.850 176.300 0.038 0.000 0.968 245 D CA 0.762 54.793 54.000 0.052 0.000 0.899 245 D CB 0.232 41.068 40.800 0.060 0.000 0.907 245 D HN 0.027 nan 8.370 nan 0.000 0.514 246 S N -2.544 113.177 115.700 0.035 0.000 2.615 246 S HA 0.313 4.788 4.470 0.009 0.000 0.269 246 S C 0.719 175.337 174.600 0.029 0.000 1.161 246 S CA -0.305 57.912 58.200 0.028 0.000 0.817 246 S CB 1.163 64.377 63.200 0.024 0.000 1.131 246 S HN 0.025 nan 8.310 nan 0.000 0.467 247 T N 0.197 114.765 114.554 0.024 0.000 3.044 247 T HA 0.193 4.548 4.350 0.009 0.000 0.255 247 T C 0.705 175.418 174.700 0.022 0.000 1.073 247 T CA 0.207 62.320 62.100 0.022 0.000 1.125 247 T CB -0.516 68.362 68.868 0.018 0.000 0.908 247 T HN 0.738 nan 8.240 nan 0.000 0.480 248 K N 2.343 122.754 120.400 0.019 0.000 2.355 248 K HA 0.318 4.643 4.320 0.009 0.000 0.270 248 K C -2.914 173.701 176.600 0.024 0.000 1.003 248 K CA -1.613 54.684 56.287 0.017 0.000 0.957 248 K CB -0.530 31.977 32.500 0.012 0.000 0.939 248 K HN -0.040 nan 8.250 nan 0.000 0.482 249 P HA -0.107 nan 4.420 nan 0.000 0.264 249 P C 0.510 177.836 177.300 0.043 0.000 1.179 249 P CA -0.175 62.944 63.100 0.032 0.000 0.763 249 P CB 0.295 32.006 31.700 0.019 0.000 0.806 250 I N 3.334 123.946 120.570 0.071 0.000 2.335 250 I HA -0.281 3.894 4.170 0.009 0.000 0.251 250 I C 1.835 178.009 176.117 0.094 0.000 1.129 250 I CA 1.947 63.305 61.300 0.097 0.000 1.402 250 I CB -0.777 37.327 38.000 0.174 0.000 1.069 250 I HN 0.349 nan 8.210 nan 0.000 0.424 251 S N -0.389 115.355 115.700 0.073 0.000 2.382 251 S HA -0.189 4.286 4.470 0.009 0.000 0.228 251 S C 1.837 176.445 174.600 0.013 0.000 1.027 251 S CA 1.269 59.494 58.200 0.041 0.000 0.991 251 S CB -0.750 62.449 63.200 -0.003 0.000 0.823 251 S HN 0.622 nan 8.310 nan 0.000 0.469 252 E N 1.049 121.254 120.200 0.008 0.000 2.072 252 E HA -0.034 4.321 4.350 0.009 0.000 0.190 252 E C 2.198 178.800 176.600 0.004 0.000 0.982 252 E CA 1.066 57.464 56.400 -0.003 0.000 0.803 252 E CB -0.410 29.288 29.700 -0.003 0.000 0.755 252 E HN 0.364 nan 8.360 nan 0.000 0.453 253 V N 1.862 121.785 119.914 0.015 0.000 2.255 253 V HA -0.283 3.842 4.120 0.009 0.000 0.247 253 V C 2.384 178.483 176.094 0.010 0.000 1.051 253 V CA 1.634 63.941 62.300 0.012 0.000 1.018 253 V CB -0.530 31.302 31.823 0.016 0.000 0.641 253 V HN 0.253 nan 8.190 nan 0.000 0.445 254 L N -0.075 121.160 121.223 0.020 0.000 2.046 254 L HA -0.186 4.159 4.340 0.009 0.000 0.208 254 L C 2.747 179.626 176.870 0.015 0.000 1.077 254 L CA 1.872 56.725 54.840 0.022 0.000 0.747 254 L CB -0.698 41.394 42.059 0.055 0.000 0.896 254 L HN 0.406 nan 8.230 nan 0.000 0.432 255 S N -0.313 115.388 115.700 0.003 0.000 2.359 255 S HA -0.263 4.212 4.470 0.009 0.000 0.224 255 S C 1.949 176.548 174.600 -0.001 0.000 1.035 255 S CA 1.712 59.905 58.200 -0.012 0.000 1.018 255 S CB -0.143 63.034 63.200 -0.038 0.000 0.876 255 S HN 0.416 nan 8.310 nan 0.000 0.448 256 E N -0.108 120.091 120.200 -0.001 0.000 2.085 256 E HA -0.154 4.201 4.350 0.009 0.000 0.194 256 E C 2.139 178.743 176.600 0.007 0.000 0.994 256 E CA 1.440 57.841 56.400 0.002 0.000 0.801 256 E CB -0.155 29.546 29.700 0.002 0.000 0.743 256 E HN 0.583 nan 8.360 nan 0.000 0.453 257 M N -0.347 119.257 119.600 0.007 0.000 2.159 257 M HA -0.123 4.362 4.480 0.009 0.000 0.263 257 M C 2.162 178.471 176.300 0.015 0.000 1.063 257 M CA 1.851 57.155 55.300 0.006 0.000 1.110 257 M CB 0.046 32.645 32.600 -0.000 0.000 1.374 257 M HN 0.174 nan 8.290 nan 0.000 0.411 258 T N -4.065 110.503 114.554 0.023 0.000 3.054 258 T HA 0.374 4.729 4.350 0.009 0.000 0.255 258 T C 1.153 175.878 174.700 0.043 0.000 1.035 258 T CA 0.323 62.444 62.100 0.036 0.000 0.941 258 T CB 0.334 69.231 68.868 0.050 0.000 1.026 258 T HN 0.541 nan 8.240 nan 0.000 0.533 259 G N 2.550 111.370 108.800 0.033 0.000 2.256 259 G HA2 -0.281 3.684 3.960 0.009 0.000 0.272 259 G HA3 -0.281 3.684 3.960 0.009 0.000 0.272 259 G C 0.113 175.044 174.900 0.053 0.000 1.076 259 G CA 0.113 45.235 45.100 0.037 0.000 0.882 259 G HN 1.002 nan 8.290 nan 0.000 0.497 260 N N -0.383 118.339 118.700 0.035 0.000 2.696 260 N HA -0.209 4.536 4.740 0.009 0.000 0.256 260 N C 0.078 175.672 175.510 0.140 0.000 1.031 260 N CA 1.636 54.702 53.050 0.027 0.000 0.730 260 N CB -1.394 37.081 38.487 -0.020 0.000 0.894 260 N HN 0.940 nan 8.380 nan 0.000 0.544 261 N N 0.077 118.854 118.700 0.129 0.000 2.598 261 N HA 0.108 4.853 4.740 0.009 0.000 0.295 261 N C -1.130 174.470 175.510 0.149 0.000 1.729 261 N CA -0.325 52.842 53.050 0.196 0.000 0.877 261 N CB 0.382 38.971 38.487 0.171 0.000 1.405 261 N HN 0.030 nan 8.380 nan 0.000 0.491 262 V N 1.534 121.503 119.914 0.092 0.000 2.338 262 V HA 0.219 4.345 4.120 0.009 0.000 0.255 262 V C 1.713 177.822 176.094 0.025 0.000 1.082 262 V CA -0.007 62.335 62.300 0.069 0.000 0.951 262 V CB 0.575 32.425 31.823 0.046 0.000 1.102 262 V HN 0.430 nan 8.190 nan 0.000 0.489 263 G N 4.149 112.965 108.800 0.027 0.000 2.402 263 G HA2 -0.109 3.856 3.960 0.009 0.000 0.216 263 G HA3 -0.109 3.856 3.960 0.009 0.000 0.216 263 G C 0.186 174.715 174.900 -0.617 0.000 1.162 263 G CA 0.751 45.701 45.100 -0.250 0.000 0.777 263 G HN 0.573 nan 8.290 nan 0.000 0.539 264 Y N -0.296 120.020 120.300 0.025 0.000 2.457 264 Y HA 0.543 5.099 4.550 0.009 0.000 0.343 264 Y C -0.065 175.772 175.900 -0.104 0.000 0.994 264 Y CA -1.161 56.870 58.100 -0.115 0.000 1.031 264 Y CB 1.991 40.363 38.460 -0.148 0.000 1.246 264 Y HN 0.065 nan 8.280 nan 0.000 0.449 265 T N -0.698 113.789 114.554 -0.112 0.000 2.893 265 T HA 0.831 5.186 4.350 0.009 0.000 0.291 265 T C -1.273 173.318 174.700 -0.182 0.000 1.028 265 T CA -0.786 61.340 62.100 0.043 0.000 0.995 265 T CB 1.169 70.071 68.868 0.058 0.000 1.051 265 T HN 0.291 nan 8.240 nan 0.000 0.470 266 F N 0.714 120.802 119.950 0.231 0.000 2.529 266 F HA 0.518 5.050 4.527 0.009 0.000 0.320 266 F C 0.274 176.192 175.800 0.198 0.000 1.118 266 F CA -0.976 57.128 58.000 0.174 0.000 0.915 266 F CB 2.161 41.245 39.000 0.139 0.000 1.161 266 F HN 0.563 nan 8.300 nan 0.000 0.445 267 E N 2.896 123.264 120.200 0.281 0.000 2.109 267 E HA 0.471 4.826 4.350 0.009 0.000 0.278 267 E C -1.087 175.638 176.600 0.209 0.000 0.954 267 E CA -0.234 56.290 56.400 0.207 0.000 0.779 267 E CB 1.676 31.428 29.700 0.087 0.000 1.093 267 E HN 0.515 nan 8.360 nan 0.000 0.401 268 V N 6.515 126.556 119.914 0.211 0.000 2.575 268 V HA 0.274 4.399 4.120 0.009 0.000 0.281 268 V C 0.632 176.793 176.094 0.111 0.000 1.087 268 V CA -0.147 62.241 62.300 0.147 0.000 1.193 268 V CB -0.288 31.614 31.823 0.132 0.000 1.426 268 V HN 0.663 nan 8.190 nan 0.000 0.623 269 I N 0.442 121.060 120.570 0.080 0.000 4.193 269 I HA 0.497 4.672 4.170 0.009 0.000 0.287 269 I C 1.670 177.727 176.117 -0.099 0.000 1.175 269 I CA 0.701 61.997 61.300 -0.006 0.000 1.320 269 I CB 1.010 39.007 38.000 -0.004 0.000 1.523 269 I HN 0.512 nan 8.210 nan 0.000 0.450 270 G N 1.634 110.400 108.800 -0.058 0.000 2.135 270 G HA2 -0.144 3.821 3.960 0.009 0.000 0.183 270 G HA3 -0.144 3.821 3.960 0.009 0.000 0.183 270 G C -0.205 174.667 174.900 -0.047 0.000 1.004 270 G CA -0.514 44.560 45.100 -0.043 0.000 0.677 270 G HN 0.308 nan 8.290 nan 0.000 0.512 271 H N -0.385 118.732 119.070 0.078 0.000 2.499 271 H HA 0.527 5.089 4.556 0.009 0.000 0.340 271 H C 1.649 177.008 175.328 0.051 0.000 1.148 271 H CA -0.626 55.458 56.048 0.061 0.000 1.215 271 H CB 1.556 31.362 29.762 0.074 0.000 1.529 271 H HN 0.026 nan 8.280 nan 0.000 0.510 272 L N 0.901 122.230 121.223 0.176 0.000 2.093 272 L HA -0.143 4.202 4.340 0.009 0.000 0.208 272 L C 1.761 178.696 176.870 0.108 0.000 1.085 272 L CA 1.201 56.109 54.840 0.114 0.000 0.755 272 L CB -0.092 42.017 42.059 0.083 0.000 0.904 272 L HN 0.531 nan 8.230 nan 0.000 0.435 273 E N 0.193 120.452 120.200 0.098 0.000 2.058 273 E HA -0.195 4.160 4.350 0.009 0.000 0.194 273 E C 2.152 178.794 176.600 0.070 0.000 0.997 273 E CA 2.082 58.524 56.400 0.070 0.000 0.801 273 E CB -0.593 29.131 29.700 0.039 0.000 0.746 273 E HN 0.515 nan 8.360 nan 0.000 0.450 274 T N -1.386 113.239 114.554 0.119 0.000 2.995 274 T HA -0.046 4.309 4.350 0.009 0.000 0.269 274 T C 1.882 176.538 174.700 -0.073 0.000 1.091 274 T CA 0.845 62.986 62.100 0.069 0.000 1.128 274 T CB -0.137 68.853 68.868 0.204 0.000 0.891 274 T HN 0.006 nan 8.240 nan 0.000 0.492 275 M N 0.374 119.985 119.600 0.020 0.000 2.132 275 M HA 0.139 4.624 4.480 0.009 0.000 0.263 275 M C 2.178 178.465 176.300 -0.021 0.000 1.065 275 M CA 1.496 56.823 55.300 0.045 0.000 1.122 275 M CB -0.404 32.288 32.600 0.154 0.000 1.365 275 M HN 0.232 nan 8.290 nan 0.000 0.411 276 I N -0.030 120.526 120.570 -0.023 0.000 2.202 276 I HA -0.309 3.866 4.170 0.009 0.000 0.242 276 I C 1.827 177.835 176.117 -0.182 0.000 1.091 276 I CA 1.118 62.356 61.300 -0.103 0.000 1.368 276 I CB -0.532 37.468 38.000 0.000 0.000 1.058 276 I HN 0.245 nan 8.210 nan 0.000 0.410 277 D N 1.062 121.368 120.400 -0.157 0.000 2.149 277 D HA -0.164 4.481 4.640 0.009 0.000 0.198 277 D C 2.225 178.288 176.300 -0.396 0.000 0.990 277 D CA 1.578 55.471 54.000 -0.178 0.000 0.839 277 D CB -0.103 40.654 40.800 -0.070 0.000 0.948 277 D HN 0.364 nan 8.370 nan 0.000 0.460 278 A N 0.616 123.047 122.820 -0.648 0.000 1.898 278 A HA -0.123 4.202 4.320 0.009 0.000 0.216 278 A C 2.157 179.488 177.584 -0.422 0.000 1.181 278 A CA 0.892 52.458 52.037 -0.785 0.000 0.620 278 A CB -0.629 17.974 19.000 -0.661 0.000 0.819 278 A HN 0.232 nan 8.150 nan 0.000 0.442 279 L N -0.096 120.858 121.223 -0.448 0.000 1.976 279 L HA -0.029 4.316 4.340 0.009 0.000 0.209 279 L C 2.661 179.307 176.870 -0.374 0.000 1.071 279 L CA 2.357 56.854 54.840 -0.571 0.000 0.746 279 L CB -0.856 40.609 42.059 -0.989 0.000 0.890 279 L HN 0.316 nan 8.230 nan 0.000 0.432 280 A N -1.611 121.034 122.820 -0.293 0.000 2.076 280 A HA -0.172 4.153 4.320 0.009 0.000 0.220 280 A C 2.320 179.820 177.584 -0.140 0.000 1.160 280 A CA 1.888 53.813 52.037 -0.186 0.000 0.653 280 A CB -0.794 18.130 19.000 -0.126 0.000 0.801 280 A HN 0.569 nan 8.150 nan 0.000 0.455 281 S N -0.949 114.677 115.700 -0.122 0.000 2.461 281 S HA -0.033 4.442 4.470 0.009 0.000 0.228 281 S C 1.151 175.724 174.600 -0.045 0.000 1.005 281 S CA 0.532 58.716 58.200 -0.025 0.000 0.942 281 S CB -0.843 62.435 63.200 0.131 0.000 0.776 281 S HN 0.862 nan 8.310 nan 0.000 0.514 282 C N 2.109 121.345 119.300 -0.107 0.000 2.520 282 C HA 0.445 4.910 4.460 0.009 0.000 0.376 282 C C 0.708 175.605 174.990 -0.156 0.000 1.268 282 C CA -1.424 57.526 59.018 -0.112 0.000 2.414 282 C CB -0.537 27.116 27.740 -0.146 0.000 2.521 282 C HN 0.512 nan 8.230 nan 0.000 0.618 283 H N 3.898 122.789 119.070 -0.297 0.000 3.157 283 H HA -0.039 4.522 4.556 0.008 0.000 0.299 283 H C 1.451 176.538 175.328 -0.401 0.000 0.961 283 H CA 1.173 56.950 56.048 -0.453 0.000 1.428 283 H CB 0.605 29.801 29.762 -0.944 0.000 1.459 283 H HN 0.973 nan 8.280 nan 0.000 0.566 284 M N 2.910 122.258 119.600 -0.421 0.000 2.331 284 M HA -0.227 4.258 4.480 0.009 0.000 0.260 284 M C 0.928 177.175 176.300 -0.088 0.000 1.072 284 M CA 2.135 57.295 55.300 -0.234 0.000 1.065 284 M CB -0.124 32.319 32.600 -0.261 0.000 1.392 284 M HN 0.575 nan 8.290 nan 0.000 0.427 285 N N 0.024 118.776 118.700 0.085 0.000 2.612 285 N HA -0.029 4.716 4.740 0.009 0.000 0.224 285 N C 0.935 176.463 175.510 0.029 0.000 1.051 285 N CA 0.416 53.499 53.050 0.055 0.000 0.889 285 N CB 0.323 38.888 38.487 0.130 0.000 1.449 285 N HN 0.611 nan 8.380 nan 0.000 0.442 286 Y N 0.128 120.413 120.300 -0.025 0.000 2.607 286 Y HA 0.616 5.171 4.550 0.008 0.000 0.266 286 Y C 0.457 176.246 175.900 -0.185 0.000 1.178 286 Y CA -1.126 56.873 58.100 -0.168 0.000 1.226 286 Y CB -0.391 37.897 38.460 -0.286 0.000 1.144 286 Y HN -0.140 nan 8.280 nan 0.000 0.528 287 G N 0.307 109.033 108.800 -0.122 0.000 2.451 287 G HA2 0.526 4.491 3.960 0.009 0.000 0.303 287 G HA3 0.526 4.491 3.960 0.009 0.000 0.303 287 G C -0.938 173.866 174.900 -0.159 0.000 1.166 287 G CA -0.639 44.361 45.100 -0.168 0.000 0.884 287 G HN 0.179 nan 8.290 nan 0.000 0.514 288 T N -0.115 114.311 114.554 -0.213 0.000 2.841 288 T HA 0.522 4.878 4.350 0.009 0.000 0.285 288 T C -0.404 174.220 174.700 -0.126 0.000 0.991 288 T CA -0.401 61.632 62.100 -0.112 0.000 0.966 288 T CB 1.593 70.446 68.868 -0.025 0.000 0.962 288 T HN 0.522 nan 8.240 nan 0.000 0.438 289 S N 2.663 118.318 115.700 -0.076 0.000 2.530 289 S HA 0.600 5.075 4.470 0.009 0.000 0.322 289 S C -0.443 174.201 174.600 0.073 0.000 1.085 289 S CA -0.585 57.566 58.200 -0.082 0.000 1.096 289 S CB 0.357 63.464 63.200 -0.156 0.000 0.988 289 S HN 0.491 nan 8.310 nan 0.000 0.466 290 V N 5.656 125.526 119.914 -0.074 0.000 2.407 290 V HA 0.423 4.548 4.120 0.009 0.000 0.278 290 V C -0.080 176.091 176.094 0.128 0.000 1.037 290 V CA -0.741 61.583 62.300 0.041 0.000 0.900 290 V CB 1.569 33.415 31.823 0.039 0.000 0.983 290 V HN 0.702 nan 8.190 nan 0.000 0.459 291 V N 6.146 126.120 119.914 0.099 0.000 2.334 291 V HA 0.186 4.312 4.120 0.009 0.000 0.267 291 V C 0.704 176.847 176.094 0.082 0.000 1.040 291 V CA 0.077 62.426 62.300 0.081 0.000 0.866 291 V CB 1.156 32.963 31.823 -0.025 0.000 1.019 291 V HN 0.763 nan 8.190 nan 0.000 0.468 292 V N 3.869 123.858 119.914 0.125 0.000 2.788 292 V HA 0.246 4.371 4.120 0.009 0.000 0.241 292 V C 1.662 177.813 176.094 0.095 0.000 1.083 292 V CA 0.903 63.273 62.300 0.118 0.000 1.103 292 V CB -0.431 31.479 31.823 0.145 0.000 0.800 292 V HN 0.855 nan 8.190 nan 0.000 0.476 293 G N 0.733 109.591 108.800 0.097 0.000 2.562 293 G HA2 0.292 4.258 3.960 0.009 0.000 0.233 293 G HA3 0.292 4.258 3.960 0.009 0.000 0.233 293 G C -0.479 174.462 174.900 0.070 0.000 1.266 293 G CA 0.084 45.235 45.100 0.085 0.000 0.852 293 G HN 0.150 nan 8.290 nan 0.000 0.581 294 V N 4.847 124.817 119.914 0.092 0.000 2.350 294 V HA 0.274 4.399 4.120 0.009 0.000 0.276 294 V C -1.536 174.565 176.094 0.011 0.000 1.028 294 V CA -1.332 61.005 62.300 0.062 0.000 0.860 294 V CB 1.489 33.374 31.823 0.103 0.000 0.990 294 V HN 0.711 nan 8.190 nan 0.000 0.453 295 P HA 0.206 nan 4.420 nan 0.000 0.271 295 P C -2.459 174.803 177.300 -0.064 0.000 1.216 295 P CA -1.236 61.851 63.100 -0.022 0.000 0.771 295 P CB 0.204 31.894 31.700 -0.017 0.000 0.864 296 P HA -0.032 nan 4.420 nan 0.000 0.264 296 P C 0.295 177.566 177.300 -0.049 0.000 1.193 296 P CA 0.252 63.298 63.100 -0.091 0.000 0.763 296 P CB 0.241 31.917 31.700 -0.040 0.000 0.810 297 S N 1.883 117.553 115.700 -0.050 0.000 2.566 297 S HA 0.303 4.778 4.470 0.009 0.000 0.280 297 S C 0.988 175.580 174.600 -0.013 0.000 1.343 297 S CA -0.031 58.153 58.200 -0.027 0.000 1.036 297 S CB -0.167 63.021 63.200 -0.021 0.000 0.866 297 S HN 0.862 nan 8.310 nan 0.000 0.526 298 A N -0.076 122.737 122.820 -0.010 0.000 2.872 298 A HA -0.124 4.201 4.320 0.009 0.000 0.273 298 A C 0.070 177.655 177.584 0.001 0.000 1.442 298 A CA 1.000 53.035 52.037 -0.004 0.000 0.801 298 A CB -2.120 16.881 19.000 0.000 0.000 1.031 298 A HN 0.675 nan 8.150 nan 0.000 0.582 299 K N -0.100 120.300 120.400 0.001 0.000 2.345 299 K HA 0.646 4.971 4.320 0.009 0.000 0.255 299 K C -0.030 176.578 176.600 0.013 0.000 0.934 299 K CA -0.580 55.713 56.287 0.010 0.000 0.801 299 K CB 1.185 33.693 32.500 0.013 0.000 1.137 299 K HN 0.409 nan 8.250 nan 0.000 0.424 300 M N 2.493 122.106 119.600 0.022 0.000 2.249 300 M HA 0.283 4.768 4.480 0.009 0.000 0.351 300 M C -0.143 176.188 176.300 0.052 0.000 1.180 300 M CA -1.120 54.200 55.300 0.032 0.000 1.127 300 M CB 0.489 33.109 32.600 0.034 0.000 1.546 300 M HN 0.358 nan 8.290 nan 0.000 0.461 301 L N 2.843 124.109 121.223 0.071 0.000 2.287 301 L HA 0.492 4.837 4.340 0.009 0.000 0.287 301 L C -0.583 176.403 176.870 0.193 0.000 1.022 301 L CA 0.289 55.200 54.840 0.117 0.000 0.814 301 L CB 1.376 43.496 42.059 0.101 0.000 1.217 301 L HN 0.672 nan 8.230 nan 0.000 0.420 302 T N 6.162 120.831 114.554 0.192 0.000 2.770 302 T HA 0.618 4.974 4.350 0.009 0.000 0.283 302 T C -1.118 173.743 174.700 0.268 0.000 0.988 302 T CA -0.093 62.124 62.100 0.194 0.000 0.957 302 T CB 0.569 69.495 68.868 0.096 0.000 0.930 302 T HN 0.531 nan 8.240 nan 0.000 0.443 303 Y N 0.577 120.915 120.300 0.063 0.000 2.689 303 Y HA 0.745 5.300 4.550 0.009 0.000 0.333 303 Y C -1.229 174.682 175.900 0.018 0.000 1.190 303 Y CA -1.945 56.177 58.100 0.037 0.000 1.063 303 Y CB 0.719 39.209 38.460 0.050 0.000 1.294 303 Y HN 0.369 nan 8.280 nan 0.000 0.466 304 D N 3.261 123.534 120.400 -0.213 0.000 2.339 304 D HA 0.327 4.972 4.640 0.009 0.000 0.241 304 D C -1.701 174.336 176.300 -0.438 0.000 1.183 304 D CA -2.723 51.109 54.000 -0.281 0.000 0.859 304 D CB 1.408 42.148 40.800 -0.100 0.000 1.067 304 D HN 0.403 nan 8.370 nan 0.000 0.484 305 P HA -0.169 nan 4.420 nan 0.000 0.221 305 P C 1.411 178.694 177.300 -0.029 0.000 1.145 305 P CA 0.614 63.520 63.100 -0.324 0.000 0.795 305 P CB 0.179 31.739 31.700 -0.233 0.000 0.775 306 M N -0.903 118.674 119.600 -0.039 0.000 2.358 306 M HA -0.038 4.447 4.480 0.009 0.000 0.264 306 M C 2.208 178.555 176.300 0.077 0.000 1.064 306 M CA 0.947 56.280 55.300 0.055 0.000 1.093 306 M CB -1.487 31.114 32.600 0.002 0.000 1.401 306 M HN 0.009 nan 8.290 nan 0.000 0.440 307 L N -0.962 120.283 121.223 0.037 0.000 2.093 307 L HA -0.209 4.136 4.340 0.009 0.000 0.208 307 L C 2.377 179.253 176.870 0.010 0.000 1.085 307 L CA 0.771 55.612 54.840 0.002 0.000 0.755 307 L CB -0.676 41.378 42.059 -0.009 0.000 0.904 307 L HN 0.237 nan 8.230 nan 0.000 0.435 308 L N -0.966 120.325 121.223 0.112 0.000 2.068 308 L HA -0.146 4.199 4.340 0.009 0.000 0.204 308 L C 2.373 179.299 176.870 0.093 0.000 1.076 308 L CA 1.300 56.212 54.840 0.120 0.000 0.753 308 L CB -0.514 41.712 42.059 0.279 0.000 0.910 308 L HN 0.059 nan 8.230 nan 0.000 0.439 309 F N 0.839 120.806 119.950 0.029 0.000 2.087 309 F HA -0.342 4.190 4.527 0.009 0.000 0.299 309 F C 2.524 178.327 175.800 0.006 0.000 1.100 309 F CA 2.339 60.348 58.000 0.015 0.000 1.226 309 F CB -0.912 38.087 39.000 -0.001 0.000 0.983 309 F HN 0.332 nan 8.300 nan 0.000 0.479 310 T N -2.497 112.002 114.554 -0.091 0.000 2.996 310 T HA 0.134 4.490 4.350 0.009 0.000 0.271 310 T C 1.674 176.252 174.700 -0.203 0.000 1.126 310 T CA 1.021 63.022 62.100 -0.164 0.000 1.103 310 T CB -0.671 68.179 68.868 -0.029 0.000 0.870 310 T HN 0.799 nan 8.240 nan 0.000 0.528 311 G N 0.603 109.291 108.800 -0.187 0.000 2.273 311 G HA2 -0.138 3.827 3.960 0.009 0.000 0.162 311 G HA3 -0.138 3.827 3.960 0.009 0.000 0.162 311 G C 0.146 175.005 174.900 -0.069 0.000 1.006 311 G CA -0.572 44.451 45.100 -0.128 0.000 0.704 311 G HN 0.579 nan 8.290 nan 0.000 0.487 312 R N 0.936 121.393 120.500 -0.071 0.000 2.679 312 R HA 0.432 4.777 4.340 0.009 0.000 0.268 312 R C -0.252 176.033 176.300 -0.024 0.000 1.044 312 R CA 0.862 56.918 56.100 -0.074 0.000 1.105 312 R CB 0.326 30.548 30.300 -0.131 0.000 0.989 312 R HN 0.140 nan 8.270 nan 0.000 0.447 313 T N 2.592 117.141 114.554 -0.009 0.000 2.771 313 T HA 0.191 4.546 4.350 0.009 0.000 0.281 313 T C -1.183 173.595 174.700 0.130 0.000 0.982 313 T CA -0.414 61.718 62.100 0.055 0.000 0.978 313 T CB 0.650 69.540 68.868 0.037 0.000 0.930 313 T HN 0.395 nan 8.240 nan 0.000 0.447 314 W N 6.072 127.340 121.300 -0.054 0.000 2.471 314 W HA 0.550 5.215 4.660 0.008 0.000 0.318 314 W C -0.604 175.881 176.519 -0.056 0.000 1.034 314 W CA -1.698 55.602 57.345 -0.075 0.000 1.224 314 W CB 0.791 30.192 29.460 -0.098 0.000 1.335 314 W HN 0.605 nan 8.180 nan 0.000 0.452 315 K N 3.818 124.284 120.400 0.110 0.000 2.512 315 K HA 0.868 5.193 4.320 0.009 0.000 0.263 315 K C -0.094 176.448 176.600 -0.096 0.000 0.966 315 K CA -0.968 55.295 56.287 -0.041 0.000 0.851 315 K CB 1.769 34.279 32.500 0.017 0.000 1.395 315 K HN 0.494 nan 8.250 nan 0.000 0.440 316 G N -0.095 108.635 108.800 -0.116 0.000 2.522 316 G HA2 0.494 4.459 3.960 0.009 0.000 0.304 316 G HA3 0.494 4.459 3.960 0.009 0.000 0.304 316 G C -1.217 173.676 174.900 -0.012 0.000 1.210 316 G CA -0.699 44.346 45.100 -0.091 0.000 0.960 316 G HN 0.625 nan 8.290 nan 0.000 0.497 317 C N 0.448 119.759 119.300 0.018 0.000 2.505 317 C HA 0.582 5.047 4.460 0.009 0.000 0.342 317 C C -0.735 174.305 174.990 0.085 0.000 1.121 317 C CA -0.499 58.553 59.018 0.056 0.000 1.306 317 C CB 0.199 27.990 27.740 0.085 0.000 1.897 317 C HN 0.495 nan 8.230 nan 0.000 0.446 318 V N 7.409 127.384 119.914 0.102 0.000 2.357 318 V HA 0.482 4.607 4.120 0.009 0.000 0.284 318 V C 0.266 176.525 176.094 0.275 0.000 1.018 318 V CA -0.278 62.126 62.300 0.175 0.000 0.841 318 V CB 1.131 33.036 31.823 0.137 0.000 0.991 318 V HN 0.921 nan 8.190 nan 0.000 0.437 319 F N 5.391 125.433 119.950 0.153 0.000 2.969 319 F HA -0.232 4.300 4.527 0.008 0.000 0.273 319 F C 1.359 177.185 175.800 0.042 0.000 0.986 319 F CA 1.140 59.224 58.000 0.139 0.000 0.926 319 F CB -0.903 38.101 39.000 0.005 0.000 0.887 319 F HN 1.041 nan 8.300 nan 0.000 0.816 320 G N 0.715 109.516 108.800 0.002 0.000 2.269 320 G HA2 0.072 4.037 3.960 0.009 0.000 0.277 320 G HA3 0.072 4.037 3.960 0.009 0.000 0.277 320 G C 2.051 176.878 174.900 -0.122 0.000 1.008 320 G CA 1.299 46.326 45.100 -0.122 0.000 0.774 320 G HN 2.499 nan 8.290 nan 0.000 0.511 321 G N -1.732 107.042 108.800 -0.043 0.000 2.198 321 G HA2 -0.237 3.728 3.960 0.009 0.000 0.260 321 G HA3 -0.237 3.728 3.960 0.009 0.000 0.260 321 G C 0.349 175.211 174.900 -0.064 0.000 1.025 321 G CA 0.579 45.661 45.100 -0.030 0.000 0.769 321 G HN 1.289 nan 8.290 nan 0.000 0.507 322 L N -0.534 120.614 121.223 -0.125 0.000 2.334 322 L HA 0.406 4.751 4.340 0.009 0.000 0.277 322 L C 0.842 177.715 176.870 0.005 0.000 1.075 322 L CA -0.631 54.131 54.840 -0.131 0.000 0.804 322 L CB 1.190 43.031 42.059 -0.364 0.000 1.174 322 L HN 0.005 nan 8.230 nan 0.000 0.438 323 K N 1.704 122.108 120.400 0.007 0.000 2.183 323 K HA 0.076 4.402 4.320 0.009 0.000 0.272 323 K C 1.219 177.852 176.600 0.055 0.000 1.113 323 K CA -0.117 56.189 56.287 0.030 0.000 0.949 323 K CB 0.865 33.373 32.500 0.014 0.000 1.365 323 K HN 0.782 nan 8.250 nan 0.000 0.420 324 S N 3.187 118.950 115.700 0.105 0.000 2.426 324 S HA -0.337 4.138 4.470 0.009 0.000 0.259 324 S C 1.681 176.328 174.600 0.079 0.000 1.096 324 S CA 1.305 59.588 58.200 0.138 0.000 1.219 324 S CB -0.289 62.924 63.200 0.022 0.000 1.124 324 S HN 0.628 nan 8.310 nan 0.000 0.436 325 R N 1.350 121.871 120.500 0.035 0.000 2.237 325 R HA 0.007 4.353 4.340 0.009 0.000 0.219 325 R C 1.483 177.803 176.300 0.034 0.000 1.080 325 R CA 1.546 57.663 56.100 0.028 0.000 0.995 325 R CB -0.434 29.873 30.300 0.012 0.000 0.875 325 R HN 0.642 nan 8.270 nan 0.000 0.462 326 D N -0.351 120.070 120.400 0.034 0.000 2.338 326 D HA -0.046 4.599 4.640 0.009 0.000 0.224 326 D C 1.166 177.490 176.300 0.040 0.000 0.967 326 D CA 0.588 54.607 54.000 0.032 0.000 0.896 326 D CB 0.180 40.994 40.800 0.023 0.000 1.028 326 D HN 0.019 nan 8.370 nan 0.000 0.493 327 D N 0.050 120.474 120.400 0.040 0.000 2.183 327 D HA -0.039 4.606 4.640 0.009 0.000 0.205 327 D C 2.202 178.539 176.300 0.062 0.000 0.962 327 D CA 0.361 54.382 54.000 0.035 0.000 0.849 327 D CB -0.145 40.647 40.800 -0.014 0.000 0.978 327 D HN 0.026 nan 8.370 nan 0.000 0.488 328 V N 1.917 121.885 119.914 0.090 0.000 2.287 328 V HA -0.192 3.933 4.120 0.009 0.000 0.248 328 V C -0.624 175.534 176.094 0.106 0.000 1.053 328 V CA 1.870 64.243 62.300 0.122 0.000 1.027 328 V CB -1.309 30.605 31.823 0.152 0.000 0.646 328 V HN 0.144 nan 8.190 nan 0.000 0.447 329 P HA -0.143 nan 4.420 nan 0.000 0.214 329 P C 1.660 179.014 177.300 0.090 0.000 1.163 329 P CA 1.438 64.584 63.100 0.077 0.000 0.883 329 P CB -0.067 31.668 31.700 0.058 0.000 0.788 330 K N -0.626 119.826 120.400 0.087 0.000 2.074 330 K HA -0.142 4.183 4.320 0.009 0.000 0.209 330 K C 2.126 178.815 176.600 0.148 0.000 1.048 330 K CA 1.207 57.553 56.287 0.099 0.000 0.926 330 K CB -0.849 31.703 32.500 0.086 0.000 0.713 330 K HN 0.129 nan 8.250 nan 0.000 0.444 331 L N 0.528 121.855 121.223 0.173 0.000 2.046 331 L HA -0.215 4.130 4.340 0.009 0.000 0.208 331 L C 2.319 179.377 176.870 0.314 0.000 1.077 331 L CA 0.978 55.983 54.840 0.276 0.000 0.747 331 L CB -0.316 41.888 42.059 0.241 0.000 0.896 331 L HN 0.035 nan 8.230 nan 0.000 0.432 332 V N -0.562 119.476 119.914 0.208 0.000 2.295 332 V HA -0.320 3.805 4.120 0.009 0.000 0.246 332 V C 2.513 178.713 176.094 0.177 0.000 1.049 332 V CA 2.418 64.826 62.300 0.181 0.000 1.024 332 V CB -0.726 31.166 31.823 0.115 0.000 0.648 332 V HN 0.507 nan 8.190 nan 0.000 0.447 333 T N -0.633 113.996 114.554 0.125 0.000 2.803 333 T HA -0.229 4.126 4.350 0.009 0.000 0.269 333 T C 1.774 176.502 174.700 0.046 0.000 1.052 333 T CA 1.698 63.843 62.100 0.076 0.000 1.136 333 T CB -0.230 68.676 68.868 0.064 0.000 0.864 333 T HN 0.591 nan 8.240 nan 0.000 0.467 334 E N -0.158 120.095 120.200 0.087 0.000 2.152 334 E HA 0.007 4.362 4.350 0.009 0.000 0.192 334 E C 1.763 178.223 176.600 -0.233 0.000 0.983 334 E CA 0.467 56.881 56.400 0.023 0.000 0.818 334 E CB -0.180 29.648 29.700 0.214 0.000 0.758 334 E HN 0.547 nan 8.360 nan 0.000 0.467 335 F N 1.306 121.017 119.950 -0.398 0.000 2.102 335 F HA -0.165 4.368 4.527 0.009 0.000 0.298 335 F C 1.806 177.375 175.800 -0.385 0.000 1.105 335 F CA 1.181 58.771 58.000 -0.683 0.000 1.239 335 F CB 0.064 38.861 39.000 -0.338 0.000 0.991 335 F HN -0.080 nan 8.300 nan 0.000 0.474 336 L N 0.025 121.128 121.223 -0.200 0.000 2.456 336 L HA -0.069 4.276 4.340 0.009 0.000 0.224 336 L C 2.131 178.855 176.870 -0.243 0.000 1.148 336 L CA 0.714 55.416 54.840 -0.229 0.000 0.825 336 L CB -0.884 41.145 42.059 -0.049 0.000 0.937 336 L HN 0.276 nan 8.230 nan 0.000 0.450 337 A N -0.584 122.095 122.820 -0.236 0.000 2.345 337 A HA 0.099 4.424 4.320 0.009 0.000 0.225 337 A C 0.979 178.415 177.584 -0.246 0.000 1.243 337 A CA -0.220 51.706 52.037 -0.184 0.000 0.875 337 A CB -0.099 18.838 19.000 -0.106 0.000 0.929 337 A HN 0.347 nan 8.150 nan 0.000 0.502 338 K N -0.716 119.441 120.400 -0.406 0.000 3.117 338 K HA -0.169 4.157 4.320 0.009 0.000 0.269 338 K C 0.507 176.907 176.600 -0.334 0.000 1.098 338 K CA 0.797 56.828 56.287 -0.428 0.000 0.785 338 K CB -0.944 31.383 32.500 -0.288 0.000 1.242 338 K HN 0.325 nan 8.250 nan 0.000 0.491 339 K N -0.105 120.051 120.400 -0.407 0.000 2.217 339 K HA 0.010 4.335 4.320 0.009 0.000 0.202 339 K C 0.880 177.477 176.600 -0.006 0.000 1.051 339 K CA 1.361 57.553 56.287 -0.157 0.000 0.952 339 K CB -0.102 32.402 32.500 0.005 0.000 0.736 339 K HN 0.461 nan 8.250 nan 0.000 0.453 340 F N -1.709 118.232 119.950 -0.015 0.000 2.686 340 F HA 0.463 4.994 4.527 0.007 0.000 0.311 340 F C -1.309 174.473 175.800 -0.029 0.000 1.128 340 F CA -1.922 56.075 58.000 -0.006 0.000 0.946 340 F CB 0.924 39.919 39.000 -0.008 0.000 1.336 340 F HN -0.311 nan 8.300 nan 0.000 0.457 341 D N 1.160 121.693 120.400 0.220 0.000 2.344 341 D HA 0.459 5.104 4.640 0.009 0.000 0.239 341 D C 0.123 176.526 176.300 0.173 0.000 1.064 341 D CA -0.463 53.632 54.000 0.158 0.000 0.829 341 D CB 1.563 42.406 40.800 0.071 0.000 1.129 341 D HN 0.685 nan 8.370 nan 0.000 0.506 342 L N 2.517 123.877 121.223 0.228 0.000 2.375 342 L HA 0.049 4.394 4.340 0.009 0.000 0.215 342 L C 1.294 178.175 176.870 0.019 0.000 1.108 342 L CA 0.156 54.999 54.840 0.004 0.000 0.830 342 L CB -0.055 41.875 42.059 -0.216 0.000 0.959 342 L HN 0.464 nan 8.230 nan 0.000 0.457 343 D N 0.423 120.865 120.400 0.070 0.000 2.158 343 D HA -0.275 4.370 4.640 0.009 0.000 0.197 343 D C 2.062 178.373 176.300 0.017 0.000 0.995 343 D CA 1.346 55.368 54.000 0.037 0.000 0.846 343 D CB 0.036 40.860 40.800 0.040 0.000 0.941 343 D HN 0.262 nan 8.370 nan 0.000 0.456 344 Q N -0.086 119.731 119.800 0.028 0.000 2.291 344 Q HA -0.020 4.325 4.340 0.009 0.000 0.206 344 Q C 2.036 178.050 176.000 0.022 0.000 0.976 344 Q CA 0.627 56.445 55.803 0.025 0.000 0.875 344 Q CB -0.015 28.747 28.738 0.040 0.000 0.927 344 Q HN 0.335 nan 8.270 nan 0.000 0.450 345 L N -0.604 120.632 121.223 0.021 0.000 2.446 345 L HA 0.170 4.516 4.340 0.009 0.000 0.219 345 L C 0.124 177.003 176.870 0.015 0.000 1.116 345 L CA -0.080 54.776 54.840 0.026 0.000 0.844 345 L CB 0.217 42.295 42.059 0.033 0.000 0.970 345 L HN 0.089 nan 8.230 nan 0.000 0.457 346 I N 0.403 120.974 120.570 0.001 0.000 2.306 346 I HA 0.044 4.220 4.170 0.009 0.000 0.288 346 I C 1.320 177.418 176.117 -0.033 0.000 1.036 346 I CA -0.064 61.233 61.300 -0.005 0.000 1.221 346 I CB 1.451 39.445 38.000 -0.010 0.000 1.385 346 I HN 0.035 nan 8.210 nan 0.000 0.472 347 T N 0.502 115.036 114.554 -0.033 0.000 3.037 347 T HA 0.174 4.529 4.350 0.009 0.000 0.251 347 T C 0.360 174.785 174.700 -0.457 0.000 1.079 347 T CA 0.431 62.422 62.100 -0.182 0.000 1.067 347 T CB -0.106 68.698 68.868 -0.106 0.000 0.948 347 T HN 0.517 nan 8.240 nan 0.000 0.496 348 H N -0.401 118.652 119.070 -0.028 0.000 2.947 348 H HA 0.647 5.206 4.556 0.004 0.000 0.354 348 H C -1.604 173.699 175.328 -0.041 0.000 1.085 348 H CA -0.771 55.256 56.048 -0.036 0.000 1.253 348 H CB 2.168 31.903 29.762 -0.044 0.000 1.757 348 H HN 0.018 nan 8.280 nan 0.000 0.523 349 V N 5.063 125.013 119.914 0.061 0.000 2.407 349 V HA 0.451 4.576 4.120 0.009 0.000 0.291 349 V C -0.516 175.581 176.094 0.004 0.000 1.018 349 V CA -0.498 61.811 62.300 0.016 0.000 0.842 349 V CB 1.029 32.851 31.823 -0.001 0.000 0.996 349 V HN 0.519 nan 8.190 nan 0.000 0.426 350 L N 6.188 127.394 121.223 -0.028 0.000 2.350 350 L HA 0.671 5.017 4.340 0.009 0.000 0.260 350 L C -2.580 174.231 176.870 -0.099 0.000 1.015 350 L CA -2.092 52.713 54.840 -0.059 0.000 0.821 350 L CB 3.234 45.246 42.059 -0.079 0.000 1.370 350 L HN 0.356 nan 8.230 nan 0.000 0.416 351 P HA 0.024 nan 4.420 nan 0.000 0.275 351 P C 0.564 177.744 177.300 -0.200 0.000 1.227 351 P CA -0.275 62.749 63.100 -0.126 0.000 0.781 351 P CB 0.808 32.458 31.700 -0.085 0.000 0.906 352 F N 3.912 123.589 119.950 -0.455 0.000 2.176 352 F HA -0.276 4.208 4.527 -0.073 0.000 0.301 352 F C 1.672 177.245 175.800 -0.379 0.000 1.071 352 F CA 1.981 59.631 58.000 -0.583 0.000 1.289 352 F CB -0.494 37.859 39.000 -1.079 0.000 1.028 352 F HN 0.228 nan 8.300 nan 0.000 0.494 353 K N 0.127 120.313 120.400 -0.357 0.000 2.280 353 K HA -0.128 4.197 4.320 0.009 0.000 0.202 353 K C 1.378 177.766 176.600 -0.352 0.000 1.047 353 K CA 1.241 57.325 56.287 -0.338 0.000 0.942 353 K CB -0.216 32.205 32.500 -0.133 0.000 0.739 353 K HN 0.155 nan 8.250 nan 0.000 0.457 354 K N 0.828 121.037 120.400 -0.319 0.000 2.520 354 K HA 0.204 4.530 4.320 0.009 0.000 0.205 354 K C 1.171 177.598 176.600 -0.288 0.000 1.035 354 K CA -0.117 56.024 56.287 -0.244 0.000 1.188 354 K CB -0.023 32.378 32.500 -0.164 0.000 0.894 354 K HN 0.128 nan 8.250 nan 0.000 0.497 355 I N -0.151 120.134 120.570 -0.475 0.000 2.315 355 I HA -0.381 3.794 4.170 0.009 0.000 0.251 355 I C 1.987 177.996 176.117 -0.179 0.000 1.125 355 I CA 1.350 62.359 61.300 -0.485 0.000 1.392 355 I CB 0.008 37.431 38.000 -0.963 0.000 1.065 355 I HN 0.210 nan 8.210 nan 0.000 0.424 356 S N 0.317 115.921 115.700 -0.160 0.000 2.382 356 S HA -0.269 4.206 4.470 0.009 0.000 0.228 356 S C 1.867 176.487 174.600 0.033 0.000 1.027 356 S CA 1.898 60.088 58.200 -0.017 0.000 0.991 356 S CB -0.275 62.900 63.200 -0.041 0.000 0.823 356 S HN 0.632 nan 8.310 nan 0.000 0.469 357 E N 0.776 120.952 120.200 -0.040 0.000 2.072 357 E HA 0.012 4.367 4.350 0.009 0.000 0.191 357 E C 2.067 178.628 176.600 -0.064 0.000 0.985 357 E CA 1.571 57.937 56.400 -0.056 0.000 0.801 357 E CB -1.128 28.517 29.700 -0.092 0.000 0.750 357 E HN 0.456 nan 8.360 nan 0.000 0.452 358 G N -0.524 108.233 108.800 -0.072 0.000 2.469 358 G HA2 -0.280 3.685 3.960 0.009 0.000 0.219 358 G HA3 -0.280 3.685 3.960 0.009 0.000 0.219 358 G C 1.355 176.189 174.900 -0.110 0.000 1.150 358 G CA 1.019 46.047 45.100 -0.119 0.000 0.763 358 G HN 0.306 nan 8.290 nan 0.000 0.561 359 F N 0.644 120.549 119.950 -0.075 0.000 2.206 359 F HA 0.102 4.628 4.527 -0.000 0.000 0.298 359 F C 2.546 178.332 175.800 -0.022 0.000 1.090 359 F CA 1.284 59.280 58.000 -0.007 0.000 1.323 359 F CB -0.159 38.885 39.000 0.073 0.000 1.028 359 F HN 0.251 nan 8.300 nan 0.000 0.492 360 E N 0.650 120.917 120.200 0.113 0.000 2.077 360 E HA -0.200 4.155 4.350 0.009 0.000 0.193 360 E C 2.146 178.735 176.600 -0.018 0.000 0.989 360 E CA 1.179 57.602 56.400 0.040 0.000 0.800 360 E CB -0.228 29.477 29.700 0.008 0.000 0.746 360 E HN 0.395 nan 8.360 nan 0.000 0.452 361 L N 0.618 121.793 121.223 -0.080 0.000 2.201 361 L HA -0.143 4.202 4.340 0.009 0.000 0.212 361 L C 2.538 179.353 176.870 -0.092 0.000 1.105 361 L CA 0.127 54.890 54.840 -0.128 0.000 0.775 361 L CB -0.299 41.588 42.059 -0.287 0.000 0.913 361 L HN 0.262 nan 8.230 nan 0.000 0.440 362 L N 0.211 121.374 121.223 -0.100 0.000 2.007 362 L HA -0.113 4.232 4.340 0.009 0.000 0.205 362 L C 2.067 178.916 176.870 -0.035 0.000 1.073 362 L CA 1.782 56.564 54.840 -0.096 0.000 0.744 362 L CB -0.663 41.281 42.059 -0.192 0.000 0.898 362 L HN 0.243 nan 8.230 nan 0.000 0.435 363 N N -0.555 118.144 118.700 -0.002 0.000 2.609 363 N HA -0.085 4.660 4.740 0.009 0.000 0.190 363 N C 1.457 176.980 175.510 0.022 0.000 1.157 363 N CA 1.039 54.107 53.050 0.030 0.000 0.918 363 N CB -0.066 38.458 38.487 0.063 0.000 0.978 363 N HN 0.595 nan 8.380 nan 0.000 0.448 364 S N -1.472 114.230 115.700 0.005 0.000 2.505 364 S HA 0.297 4.772 4.470 0.009 0.000 0.216 364 S C 1.403 176.004 174.600 0.002 0.000 1.018 364 S CA 0.425 58.627 58.200 0.003 0.000 0.911 364 S CB 0.737 63.934 63.200 -0.006 0.000 0.818 364 S HN 0.282 nan 8.310 nan 0.000 0.497 365 G N 1.243 110.043 108.800 -0.000 0.000 2.141 365 G HA2 -0.255 3.710 3.960 0.009 0.000 0.231 365 G HA3 -0.255 3.710 3.960 0.009 0.000 0.231 365 G C 0.567 175.471 174.900 0.007 0.000 0.984 365 G CA 0.347 45.449 45.100 0.003 0.000 0.660 365 G HN 0.504 nan 8.290 nan 0.000 0.525 366 Q N -0.039 119.763 119.800 0.004 0.000 2.432 366 Q HA 0.229 4.574 4.340 0.009 0.000 0.205 366 Q C 1.266 177.320 176.000 0.090 0.000 0.945 366 Q CA 1.097 56.919 55.803 0.030 0.000 0.924 366 Q CB 0.197 28.940 28.738 0.008 0.000 1.016 366 Q HN 0.826 nan 8.270 nan 0.000 0.503 367 S N -1.698 114.035 115.700 0.054 0.000 2.627 367 S HA 0.449 4.924 4.470 0.009 0.000 0.283 367 S C 0.134 174.769 174.600 0.058 0.000 1.127 367 S CA -0.894 57.372 58.200 0.111 0.000 0.863 367 S CB 1.290 64.538 63.200 0.080 0.000 1.121 367 S HN -0.106 nan 8.310 nan 0.000 0.479 368 I N 0.292 120.903 120.570 0.069 0.000 5.197 368 I HA 0.412 4.587 4.170 0.009 0.000 0.229 368 I C 0.793 176.927 176.117 0.028 0.000 0.946 368 I CA 0.261 61.586 61.300 0.042 0.000 1.629 368 I CB -0.597 37.429 38.000 0.044 0.000 1.444 368 I HN 0.561 nan 8.210 nan 0.000 0.457 369 R N 0.961 121.482 120.500 0.034 0.000 2.460 369 R HA 0.482 4.827 4.340 0.009 0.000 0.303 369 R C -0.977 175.343 176.300 0.034 0.000 0.968 369 R CA -0.225 55.885 56.100 0.017 0.000 0.889 369 R CB 1.297 31.608 30.300 0.018 0.000 1.123 369 R HN 0.261 nan 8.270 nan 0.000 0.455 370 T N 2.227 116.780 114.554 -0.002 0.000 2.786 370 T HA 0.350 4.705 4.350 0.009 0.000 0.283 370 T C -0.331 174.357 174.700 -0.020 0.000 0.992 370 T CA -0.440 61.663 62.100 0.006 0.000 0.954 370 T CB 1.599 70.429 68.868 -0.064 0.000 0.934 370 T HN 0.111 nan 8.240 nan 0.000 0.440 371 V N 5.357 125.268 119.914 -0.004 0.000 2.427 371 V HA 0.458 4.584 4.120 0.009 0.000 0.286 371 V C -0.050 176.022 176.094 -0.037 0.000 1.034 371 V CA -0.823 61.472 62.300 -0.008 0.000 0.893 371 V CB 1.381 33.205 31.823 0.002 0.000 0.982 371 V HN 0.718 nan 8.190 nan 0.000 0.452 372 L N 5.062 126.255 121.223 -0.050 0.000 2.282 372 L HA 0.557 4.902 4.340 0.009 0.000 0.288 372 L C 0.505 177.302 176.870 -0.122 0.000 1.033 372 L CA -0.252 54.518 54.840 -0.117 0.000 0.807 372 L CB 1.858 43.823 42.059 -0.156 0.000 1.209 372 L HN 0.783 nan 8.230 nan 0.000 0.423 373 T N -0.833 113.624 114.554 -0.161 0.000 2.943 373 T HA 0.689 5.045 4.350 0.009 0.000 0.284 373 T C -0.426 174.110 174.700 -0.273 0.000 1.015 373 T CA -0.560 61.469 62.100 -0.118 0.000 1.042 373 T CB 1.750 70.595 68.868 -0.038 0.000 1.055 373 T HN 0.147 nan 8.240 nan 0.000 0.500 374 F N 0.000 119.940 119.950 -0.017 0.000 2.286 374 F HA 0.000 4.554 4.527 0.046 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.918 39.000 -0.137 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574