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 2hg8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSFKAADLQL EMTQKPHKKP GPGEPLVFGK TFTDHMLMVE WNDKGWGQPR DATA SEQUENCE IQPFQNLTLH PASSSLHYSL QLFEGMKAFK GKDQQVRLFR PWLNMDRMLR DATA SEQUENCE SAMRLCLPSF DKLELLECIR RLIEVDKDWV PDAAGTSLYV RPVLIGNEPS DATA SEQUENCE LGVSQPRRAL LFVILCPVGA XXXXXXVTPV SLLADPAFIR AWVGGVGNYK DATA SEQUENCE LGGNYGPTVL VQQEALKRGC EQVLWLYGPD HQLTEVGTMN IFVYWTHEDG DATA SEQUENCE VLELVTPPLN GVILPGVVRQ SLLDMAQTWG EFRVVERTIT MKQLLRALEE DATA SEQUENCE GRVREVFGSG TAAQVCPVHR ILYKDRNLHI PTMENGPELI LRFQKELKEI DATA SEQUENCE QYGIRAHEWM FPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.840 174.600 0.400 0.000 1.055 3 S CA 0.000 58.354 58.200 0.257 0.000 1.107 3 S CB 0.000 63.354 63.200 0.257 0.000 0.593 4 S N 2.480 118.323 115.700 0.239 0.000 2.579 4 S HA 0.506 4.999 4.470 0.038 0.000 0.275 4 S C 0.084 174.682 174.600 -0.003 0.000 1.345 4 S CA -0.577 57.658 58.200 0.058 0.000 1.031 4 S CB -0.132 62.945 63.200 -0.205 0.000 0.892 4 S HN 0.290 nan 8.310 nan 0.000 0.529 5 F N 2.316 122.140 119.950 -0.210 0.000 2.459 5 F HA 0.599 5.148 4.527 0.037 0.000 0.346 5 F C 0.378 176.120 175.800 -0.096 0.000 1.128 5 F CA -0.744 57.178 58.000 -0.131 0.000 1.268 5 F CB 0.376 39.213 39.000 -0.272 0.000 1.161 5 F HN 0.178 nan 8.300 nan 0.000 0.583 6 K N 2.338 122.818 120.400 0.132 0.000 2.221 6 K HA 0.509 4.851 4.320 0.038 0.000 0.258 6 K C 0.443 177.108 176.600 0.109 0.000 0.944 6 K CA -0.381 55.937 56.287 0.051 0.000 0.823 6 K CB 1.778 34.304 32.500 0.044 0.000 1.113 6 K HN 0.807 nan 8.250 nan 0.000 0.431 7 A N 1.763 124.626 122.820 0.071 0.000 2.067 7 A HA -0.073 4.269 4.320 0.038 0.000 0.219 7 A C 1.781 179.402 177.584 0.060 0.000 1.158 7 A CA 1.848 53.934 52.037 0.081 0.000 0.661 7 A CB -0.353 18.683 19.000 0.061 0.000 0.801 7 A HN 0.727 nan 8.150 nan 0.000 0.452 8 A N -0.528 122.322 122.820 0.050 0.000 2.167 8 A HA 0.006 4.349 4.320 0.038 0.000 0.214 8 A C 1.110 178.721 177.584 0.045 0.000 1.151 8 A CA 1.304 53.367 52.037 0.042 0.000 0.735 8 A CB -0.170 18.851 19.000 0.035 0.000 0.802 8 A HN 0.356 nan 8.150 nan 0.000 0.467 9 D N -0.684 119.751 120.400 0.059 0.000 2.340 9 D HA 0.161 4.824 4.640 0.038 0.000 0.217 9 D C -0.022 176.311 176.300 0.054 0.000 1.081 9 D CA -0.250 53.786 54.000 0.060 0.000 0.842 9 D CB 0.012 40.861 40.800 0.081 0.000 0.934 9 D HN 0.255 nan 8.370 nan 0.000 0.511 10 L N 1.629 122.881 121.223 0.049 0.000 2.559 10 L HA 0.012 4.375 4.340 0.038 0.000 0.274 10 L C 0.314 177.198 176.870 0.023 0.000 1.205 10 L CA 0.572 55.432 54.840 0.034 0.000 0.907 10 L CB 0.327 42.405 42.059 0.031 0.000 1.153 10 L HN -0.061 nan 8.230 nan 0.000 0.490 11 Q N 4.354 124.164 119.800 0.016 0.000 2.290 11 Q HA 0.529 4.892 4.340 0.038 0.000 0.259 11 Q C -1.504 174.503 176.000 0.011 0.000 0.941 11 Q CA -0.573 55.239 55.803 0.015 0.000 0.912 11 Q CB 1.020 29.766 28.738 0.014 0.000 1.244 11 Q HN 0.661 nan 8.270 nan 0.000 0.441 12 L N 3.420 124.651 121.223 0.013 0.000 2.341 12 L HA 0.351 4.714 4.340 0.038 0.000 0.278 12 L C 0.585 177.471 176.870 0.026 0.000 1.005 12 L CA -0.342 54.505 54.840 0.011 0.000 0.818 12 L CB 1.738 43.796 42.059 -0.002 0.000 1.259 12 L HN 0.736 nan 8.230 nan 0.000 0.418 13 E N 2.291 122.520 120.200 0.049 0.000 2.332 13 E HA 0.190 4.563 4.350 0.038 0.000 0.202 13 E C -0.197 176.462 176.600 0.097 0.000 0.877 13 E CA -0.158 56.281 56.400 0.065 0.000 0.979 13 E CB 0.689 30.428 29.700 0.066 0.000 0.969 13 E HN 0.597 nan 8.360 nan 0.000 0.495 14 M N 1.120 120.816 119.600 0.160 0.000 4.047 14 M HA -0.171 4.332 4.480 0.038 0.000 0.157 14 M C -0.208 176.257 176.300 0.274 0.000 1.532 14 M CA 0.447 55.913 55.300 0.275 0.000 1.097 14 M CB -0.658 32.023 32.600 0.136 0.000 1.346 14 M HN 0.037 nan 8.290 nan 0.000 0.190 15 T N 5.257 120.029 114.554 0.364 0.000 2.919 15 T HA 0.364 4.737 4.350 0.038 0.000 0.302 15 T C -0.359 174.396 174.700 0.092 0.000 1.031 15 T CA -0.347 61.809 62.100 0.094 0.000 1.127 15 T CB 0.340 69.145 68.868 -0.106 0.000 0.952 15 T HN 0.494 nan 8.240 nan 0.000 0.540 16 Q N 3.881 123.712 119.800 0.051 0.000 2.340 16 Q HA 0.315 4.678 4.340 0.038 0.000 0.259 16 Q C -0.453 175.555 176.000 0.014 0.000 0.964 16 Q CA -0.356 55.468 55.803 0.036 0.000 0.900 16 Q CB 1.339 30.093 28.738 0.026 0.000 1.228 16 Q HN 0.766 nan 8.270 nan 0.000 0.449 17 K N 1.667 122.075 120.400 0.012 0.000 6.195 17 K HA -0.111 4.232 4.320 0.038 0.000 0.682 17 K C -2.582 174.002 176.600 -0.026 0.000 1.565 17 K CA -0.134 56.145 56.287 -0.015 0.000 1.637 17 K CB -0.920 31.555 32.500 -0.041 0.000 1.930 17 K HN 0.431 nan 8.250 nan 0.000 0.344 18 P HA 0.136 nan 4.420 nan 0.000 0.274 18 P C 0.054 177.386 177.300 0.055 0.000 1.237 18 P CA -0.309 62.846 63.100 0.091 0.000 0.793 18 P CB 0.520 32.303 31.700 0.137 0.000 0.977 19 H N 0.613 119.800 119.070 0.195 0.000 2.544 19 H HA 0.185 4.765 4.556 0.040 0.000 0.365 19 H C 0.297 175.725 175.328 0.167 0.000 1.268 19 H CA -0.029 56.140 56.048 0.200 0.000 1.400 19 H CB 0.758 30.667 29.762 0.245 0.000 1.538 19 H HN 0.284 nan 8.280 nan 0.000 0.597 20 K N 1.914 122.472 120.400 0.264 0.000 2.383 20 K HA 0.075 4.417 4.320 0.038 0.000 0.286 20 K C -0.260 176.341 176.600 0.001 0.000 1.051 20 K CA 0.018 56.356 56.287 0.085 0.000 0.974 20 K CB 0.424 32.971 32.500 0.079 0.000 0.968 20 K HN 0.206 nan 8.250 nan 0.000 0.475 21 K N 4.001 124.237 120.400 -0.273 0.000 2.248 21 K HA 0.238 4.581 4.320 0.038 0.000 0.281 21 K C -2.128 174.340 176.600 -0.222 0.000 1.054 21 K CA -1.267 54.710 56.287 -0.518 0.000 0.903 21 K CB 0.575 32.592 32.500 -0.806 0.000 1.077 21 K HN 0.353 nan 8.250 nan 0.000 0.474 22 P HA 0.596 nan 4.420 nan 0.000 0.328 22 P C -0.123 177.142 177.300 -0.058 0.000 1.305 22 P CA -0.718 62.351 63.100 -0.052 0.000 0.745 22 P CB 0.854 32.551 31.700 -0.005 0.000 1.462 23 G N -1.916 106.866 108.800 -0.031 0.000 2.623 23 G HA2 0.308 4.291 3.960 0.038 0.000 0.085 23 G HA3 0.308 4.291 3.960 0.038 0.000 0.085 23 G C -2.730 172.163 174.900 -0.011 0.000 1.116 23 G CA -0.365 44.722 45.100 -0.022 0.000 1.200 23 G HN 0.408 nan 8.290 nan 0.000 0.556 24 P HA 0.476 nan 4.420 nan 0.000 0.302 24 P C 1.292 178.587 177.300 -0.009 0.000 1.301 24 P CA 1.314 64.410 63.100 -0.007 0.000 0.745 24 P CB 0.206 31.900 31.700 -0.009 0.000 1.331 25 G N -0.775 108.021 108.800 -0.007 0.000 5.266 25 G HA2 -0.286 3.697 3.960 0.038 0.000 0.262 25 G HA3 -0.286 3.697 3.960 0.038 0.000 0.262 25 G C -0.051 174.846 174.900 -0.006 0.000 1.359 25 G CA 0.579 45.675 45.100 -0.007 0.000 0.955 25 G HN 0.823 nan 8.290 nan 0.000 0.754 26 E N 2.798 122.994 120.200 -0.007 0.000 2.324 26 E HA 0.470 4.843 4.350 0.038 0.000 0.271 26 E C -1.588 175.010 176.600 -0.005 0.000 1.028 26 E CA -1.115 55.281 56.400 -0.006 0.000 0.890 26 E CB 1.142 30.836 29.700 -0.009 0.000 1.004 26 E HN 0.288 nan 8.360 nan 0.000 0.431 27 P HA -0.179 nan 4.420 nan 0.000 0.218 27 P C -0.155 177.146 177.300 0.002 0.000 1.146 27 P CA 0.725 63.826 63.100 0.002 0.000 0.820 27 P CB 0.002 31.703 31.700 0.002 0.000 0.778 28 L N -1.452 119.766 121.223 -0.007 0.000 3.092 28 L HA -0.131 4.232 4.340 0.038 0.000 0.617 28 L C -0.093 176.769 176.870 -0.014 0.000 1.006 28 L CA 0.200 55.028 54.840 -0.020 0.000 1.302 28 L CB -1.183 40.864 42.059 -0.020 0.000 1.573 28 L HN -0.150 nan 8.230 nan 0.000 0.771 29 V N 6.936 126.837 119.914 -0.023 0.000 2.715 29 V HA 0.223 4.366 4.120 0.038 0.000 0.299 29 V C 0.687 176.769 176.094 -0.021 0.000 1.054 29 V CA -0.054 62.247 62.300 0.001 0.000 1.077 29 V CB 0.934 32.756 31.823 -0.002 0.000 0.972 29 V HN 0.641 nan 8.190 nan 0.000 0.484 30 F N 6.577 126.458 119.950 -0.115 0.000 2.612 30 F HA 0.420 4.923 4.527 -0.040 0.000 0.389 30 F C 1.342 177.031 175.800 -0.186 0.000 1.055 30 F CA 1.055 58.957 58.000 -0.164 0.000 1.232 30 F CB 0.129 39.026 39.000 -0.173 0.000 1.044 30 F HN 1.024 nan 8.300 nan 0.000 0.560 31 G N 5.268 113.454 108.800 -1.023 0.000 2.341 31 G HA2 -0.357 3.626 3.960 0.038 0.000 0.292 31 G HA3 -0.357 3.626 3.960 0.038 0.000 0.292 31 G C 0.790 175.351 174.900 -0.566 0.000 1.021 31 G CA 0.700 45.297 45.100 -0.840 0.000 0.905 31 G HN 0.760 nan 8.290 nan 0.000 0.508 32 K N -0.994 119.067 120.400 -0.566 0.000 2.402 32 K HA 0.112 4.455 4.320 0.038 0.000 0.203 32 K C 0.349 176.560 176.600 -0.648 0.000 1.077 32 K CA 0.376 56.415 56.287 -0.414 0.000 1.051 32 K CB 0.904 33.310 32.500 -0.156 0.000 0.907 32 K HN 0.318 nan 8.250 nan 0.000 0.554 33 T N 1.382 115.402 114.554 -0.889 0.000 2.792 33 T HA 0.496 4.869 4.350 0.038 0.000 0.280 33 T C -0.713 173.323 174.700 -1.106 0.000 0.990 33 T CA -0.449 61.228 62.100 -0.705 0.000 0.960 33 T CB 0.643 69.326 68.868 -0.308 0.000 0.939 33 T HN -0.139 nan 8.240 nan 0.000 0.439 34 F N 1.254 120.916 119.950 -0.479 0.000 2.556 34 F HA 0.581 5.149 4.527 0.067 0.000 0.327 34 F C 1.348 176.482 175.800 -1.110 0.000 1.059 34 F CA -1.133 56.403 58.000 -0.774 0.000 0.953 34 F CB 1.307 39.604 39.000 -1.172 0.000 1.227 34 F HN 0.548 nan 8.300 nan 0.000 0.478 35 T N -2.915 111.035 114.554 -1.007 0.000 2.732 35 T HA 0.130 4.503 4.350 0.038 0.000 0.287 35 T C 0.601 174.697 174.700 -1.008 0.000 0.993 35 T CA -0.501 60.629 62.100 -1.615 0.000 0.966 35 T CB 0.656 68.818 68.868 -1.177 0.000 1.047 35 T HN 0.507 nan 8.240 nan 0.000 0.527 36 D N -0.061 119.901 120.400 -0.730 0.000 2.183 36 D HA 0.056 4.719 4.640 0.038 0.000 0.203 36 D C 0.374 176.477 176.300 -0.327 0.000 0.969 36 D CA 1.309 55.162 54.000 -0.244 0.000 0.842 36 D CB -0.095 40.733 40.800 0.046 0.000 0.957 36 D HN 0.652 nan 8.370 nan 0.000 0.484 37 H N -1.379 117.689 119.070 -0.003 0.000 2.771 37 H HA 0.555 5.134 4.556 0.037 0.000 0.367 37 H C 0.087 175.469 175.328 0.090 0.000 1.172 37 H CA -0.853 55.234 56.048 0.065 0.000 1.186 37 H CB 1.801 31.589 29.762 0.044 0.000 1.790 37 H HN -0.169 nan 8.280 nan 0.000 0.556 38 M N 0.758 120.473 119.600 0.191 0.000 2.575 38 M HA 0.525 5.027 4.480 0.038 0.000 0.284 38 M C -1.851 174.486 176.300 0.060 0.000 1.253 38 M CA -1.269 54.099 55.300 0.112 0.000 0.861 38 M CB 2.438 35.045 32.600 0.011 0.000 1.733 38 M HN 0.402 nan 8.290 nan 0.000 0.462 39 L N 2.279 123.526 121.223 0.040 0.000 2.343 39 L HA 0.825 5.187 4.340 0.038 0.000 0.275 39 L C -1.326 175.538 176.870 -0.010 0.000 1.056 39 L CA -0.167 54.669 54.840 -0.008 0.000 0.804 39 L CB 1.882 43.915 42.059 -0.043 0.000 1.203 39 L HN 0.957 nan 8.230 nan 0.000 0.440 40 M N 4.629 124.195 119.600 -0.056 0.000 2.277 40 M HA 0.646 5.148 4.480 0.038 0.000 0.282 40 M C -1.962 174.274 176.300 -0.108 0.000 1.074 40 M CA -0.239 55.034 55.300 -0.045 0.000 0.954 40 M CB 1.888 34.461 32.600 -0.045 0.000 1.672 40 M HN 0.261 nan 8.290 nan 0.000 0.471 41 V N 2.990 122.836 119.914 -0.114 0.000 2.686 41 V HA 0.606 4.748 4.120 0.038 0.000 0.306 41 V C -0.880 175.319 176.094 0.175 0.000 1.065 41 V CA -0.793 61.428 62.300 -0.132 0.000 0.894 41 V CB 2.017 33.430 31.823 -0.684 0.000 1.004 41 V HN 0.818 nan 8.190 nan 0.000 0.424 42 E N 2.465 122.810 120.200 0.242 0.000 2.195 42 E HA 0.530 4.903 4.350 0.038 0.000 0.271 42 E C -1.575 175.214 176.600 0.316 0.000 0.923 42 E CA -0.473 56.075 56.400 0.246 0.000 0.790 42 E CB 2.617 32.385 29.700 0.112 0.000 1.155 42 E HN 0.680 nan 8.360 nan 0.000 0.402 43 W N 3.281 124.506 121.300 -0.125 0.000 2.761 43 W HA 0.374 5.057 4.660 0.038 0.000 0.340 43 W C -0.940 175.433 176.519 -0.244 0.000 1.072 43 W CA -0.269 56.833 57.345 -0.406 0.000 1.215 43 W CB 1.115 29.938 29.460 -1.062 0.000 1.420 43 W HN 0.676 nan 8.180 nan 0.000 0.519 44 N N 1.114 119.254 118.700 -0.933 0.000 3.278 44 N HA 0.253 5.016 4.740 0.038 0.000 0.307 44 N C 0.428 175.096 175.510 -1.403 0.000 1.551 44 N CA -0.134 52.403 53.050 -0.856 0.000 0.794 44 N CB 0.396 38.629 38.487 -0.423 0.000 1.770 44 N HN 0.421 nan 8.380 nan 0.000 0.612 45 D N -0.601 119.313 120.400 -0.809 0.000 2.218 45 D HA -0.172 4.490 4.640 0.038 0.000 0.204 45 D C 0.780 176.793 176.300 -0.478 0.000 0.976 45 D CA 1.312 54.938 54.000 -0.623 0.000 0.853 45 D CB 0.007 40.620 40.800 -0.312 0.000 0.939 45 D HN 0.435 nan 8.370 nan 0.000 0.481 46 K N 0.207 120.358 120.400 -0.416 0.000 2.404 46 K HA 0.314 4.657 4.320 0.038 0.000 0.194 46 K C 0.533 177.003 176.600 -0.218 0.000 1.023 46 K CA 0.482 56.624 56.287 -0.242 0.000 1.094 46 K CB 0.662 33.066 32.500 -0.159 0.000 0.841 46 K HN 0.399 nan 8.250 nan 0.000 0.523 47 G N -0.943 107.594 108.800 -0.438 0.000 2.331 47 G HA2 -0.143 3.839 3.960 0.038 0.000 0.479 47 G HA3 -0.143 3.839 3.960 0.038 0.000 0.479 47 G C -1.476 173.319 174.900 -0.175 0.000 1.262 47 G CA -0.896 44.077 45.100 -0.211 0.000 1.029 47 G HN 0.126 nan 8.290 nan 0.000 0.487 48 W N 0.506 121.958 121.300 0.253 0.000 2.237 48 W HA 0.548 5.231 4.660 0.037 0.000 0.335 48 W C 1.102 177.716 176.519 0.158 0.000 1.230 48 W CA 0.723 58.261 57.345 0.321 0.000 1.253 48 W CB 1.156 30.907 29.460 0.485 0.000 1.129 48 W HN 0.885 nan 8.180 nan 0.000 0.590 49 G N 0.263 109.319 108.800 0.427 0.000 2.583 49 G HA2 0.302 4.285 3.960 0.038 0.000 0.280 49 G HA3 0.302 4.285 3.960 0.038 0.000 0.280 49 G C -0.995 174.034 174.900 0.214 0.000 1.376 49 G CA -0.802 44.436 45.100 0.229 0.000 1.043 49 G HN 0.448 nan 8.290 nan 0.000 0.538 50 Q N 0.976 120.849 119.800 0.121 0.000 2.314 50 Q HA 0.225 4.588 4.340 0.038 0.000 0.258 50 Q C -2.091 173.920 176.000 0.017 0.000 0.954 50 Q CA -1.346 54.508 55.803 0.084 0.000 0.890 50 Q CB 1.517 30.290 28.738 0.058 0.000 1.210 50 Q HN 0.293 nan 8.270 nan 0.000 0.410 51 P HA 0.151 nan 4.420 nan 0.000 0.280 51 P C -1.090 176.175 177.300 -0.059 0.000 1.244 51 P CA -0.035 62.984 63.100 -0.135 0.000 0.784 51 P CB 0.936 32.547 31.700 -0.148 0.000 0.913 52 R N 2.794 123.252 120.500 -0.069 0.000 2.599 52 R HA 0.615 4.977 4.340 0.038 0.000 0.295 52 R C -0.276 176.012 176.300 -0.020 0.000 0.963 52 R CA -0.933 55.150 56.100 -0.029 0.000 0.883 52 R CB 1.840 32.128 30.300 -0.020 0.000 1.171 52 R HN 0.475 nan 8.270 nan 0.000 0.450 53 I N 4.049 124.621 120.570 0.003 0.000 2.330 53 I HA 0.146 4.338 4.170 0.038 0.000 0.286 53 I C 0.020 176.180 176.117 0.072 0.000 1.025 53 I CA -0.311 61.006 61.300 0.028 0.000 1.197 53 I CB 1.216 39.213 38.000 -0.005 0.000 1.358 53 I HN 0.546 nan 8.210 nan 0.000 0.467 54 Q N 6.653 126.510 119.800 0.096 0.000 2.496 54 Q HA 0.681 5.044 4.340 0.038 0.000 0.286 54 Q C -2.883 173.195 176.000 0.129 0.000 1.103 54 Q CA -2.414 53.449 55.803 0.100 0.000 0.813 54 Q CB 1.677 30.425 28.738 0.016 0.000 1.444 54 Q HN 0.167 nan 8.270 nan 0.000 0.443 55 P HA -0.011 nan 4.420 nan 0.000 0.269 55 P C -1.093 176.197 177.300 -0.016 0.000 1.215 55 P CA -0.114 62.962 63.100 -0.040 0.000 0.780 55 P CB 0.238 31.924 31.700 -0.023 0.000 0.898 56 F N 3.580 123.436 119.950 -0.158 0.000 2.571 56 F HA 0.057 4.611 4.527 0.044 0.000 0.384 56 F C 0.805 176.525 175.800 -0.133 0.000 1.058 56 F CA 1.088 58.994 58.000 -0.157 0.000 1.200 56 F CB 0.006 38.883 39.000 -0.204 0.000 1.077 56 F HN 0.267 nan 8.300 nan 0.000 0.558 57 Q N 4.002 123.492 119.800 -0.517 0.000 2.534 57 Q HA 0.414 4.776 4.340 0.038 0.000 0.290 57 Q C -1.462 174.230 176.000 -0.514 0.000 0.991 57 Q CA -1.389 54.202 55.803 -0.354 0.000 0.783 57 Q CB 1.065 29.681 28.738 -0.202 0.000 1.470 57 Q HN 0.437 nan 8.270 nan 0.000 0.406 58 N N 0.710 119.210 118.700 -0.333 0.000 2.482 58 N HA 0.291 5.053 4.740 0.038 0.000 0.260 58 N C -0.434 174.882 175.510 -0.322 0.000 1.236 58 N CA 0.021 52.874 53.050 -0.327 0.000 0.938 58 N CB 0.531 38.897 38.487 -0.201 0.000 1.128 58 N HN 0.444 nan 8.380 nan 0.000 0.448 59 L N 0.822 121.836 121.223 -0.349 0.000 2.375 59 L HA 0.282 4.645 4.340 0.038 0.000 0.271 59 L C 0.503 177.256 176.870 -0.196 0.000 1.107 59 L CA -0.205 54.446 54.840 -0.315 0.000 0.806 59 L CB 0.718 42.538 42.059 -0.399 0.000 1.146 59 L HN 0.345 nan 8.230 nan 0.000 0.447 60 T N 4.263 118.729 114.554 -0.148 0.000 2.963 60 T HA 0.530 4.903 4.350 0.038 0.000 0.343 60 T C -0.190 174.475 174.700 -0.058 0.000 1.146 60 T CA -0.381 61.663 62.100 -0.093 0.000 1.016 60 T CB 0.234 69.057 68.868 -0.076 0.000 1.046 60 T HN 0.260 nan 8.240 nan 0.000 0.496 61 L N 2.664 123.860 121.223 -0.045 0.000 2.334 61 L HA 0.473 4.836 4.340 0.038 0.000 0.276 61 L C 0.649 177.541 176.870 0.037 0.000 1.014 61 L CA -1.274 53.570 54.840 0.006 0.000 0.815 61 L CB 1.285 43.346 42.059 0.002 0.000 1.268 61 L HN 0.567 nan 8.230 nan 0.000 0.428 62 H N 5.105 124.170 119.070 -0.009 0.000 2.848 62 H HA 0.075 4.653 4.556 0.038 0.000 0.341 62 H C -1.716 173.623 175.328 0.018 0.000 1.060 62 H CA -1.093 54.953 56.048 -0.002 0.000 1.444 62 H CB 1.754 31.513 29.762 -0.005 0.000 1.446 62 H HN 0.375 nan 8.280 nan 0.000 0.583 63 P HA -0.085 nan 4.420 nan 0.000 0.226 63 P C 0.538 177.974 177.300 0.227 0.000 1.146 63 P CA 1.065 64.164 63.100 -0.002 0.000 0.773 63 P CB 0.126 31.769 31.700 -0.094 0.000 0.772 64 A N -0.647 122.362 122.820 0.315 0.000 2.345 64 A HA 0.153 4.495 4.320 0.038 0.000 0.225 64 A C 1.119 178.716 177.584 0.021 0.000 1.243 64 A CA -0.072 52.010 52.037 0.074 0.000 0.875 64 A CB -0.658 18.405 19.000 0.105 0.000 0.929 64 A HN 0.161 nan 8.150 nan 0.000 0.502 65 S N 1.160 116.969 115.700 0.182 0.000 2.596 65 S HA 0.059 4.551 4.470 0.038 0.000 0.298 65 S C 1.652 176.333 174.600 0.136 0.000 1.255 65 S CA 0.423 58.702 58.200 0.132 0.000 1.083 65 S CB 0.171 63.448 63.200 0.128 0.000 0.837 65 S HN 0.835 nan 8.310 nan 0.000 0.499 66 S N 3.847 119.603 115.700 0.094 0.000 2.440 66 S HA -0.164 4.329 4.470 0.038 0.000 0.238 66 S C 1.979 176.645 174.600 0.110 0.000 1.010 66 S CA 1.249 59.520 58.200 0.120 0.000 0.972 66 S CB -0.833 62.486 63.200 0.199 0.000 0.774 66 S HN 0.993 nan 8.310 nan 0.000 0.501 67 S N 1.916 117.679 115.700 0.105 0.000 2.423 67 S HA 0.102 4.595 4.470 0.038 0.000 0.231 67 S C 1.670 176.303 174.600 0.054 0.000 1.014 67 S CA 0.871 59.126 58.200 0.091 0.000 0.965 67 S CB -0.656 62.604 63.200 0.100 0.000 0.785 67 S HN 0.578 nan 8.310 nan 0.000 0.495 68 L N -0.384 120.863 121.223 0.039 0.000 2.463 68 L HA 0.267 4.630 4.340 0.038 0.000 0.219 68 L C 2.544 179.271 176.870 -0.239 0.000 1.088 68 L CA 0.473 55.272 54.840 -0.069 0.000 0.849 68 L CB -0.267 41.745 42.059 -0.078 0.000 1.012 68 L HN 0.385 nan 8.230 nan 0.000 0.468 69 H N -1.573 117.325 119.070 -0.286 0.000 2.460 69 H HA 0.109 4.688 4.556 0.038 0.000 0.297 69 H C 0.658 175.610 175.328 -0.626 0.000 1.023 69 H CA 0.907 56.617 56.048 -0.564 0.000 1.321 69 H CB 0.723 29.902 29.762 -0.973 0.000 1.455 69 H HN 0.214 nan 8.280 nan 0.000 0.539 70 Y N 0.262 120.663 120.300 0.170 0.000 2.696 70 Y HA 0.248 4.821 4.550 0.038 0.000 0.260 70 Y C 0.976 176.926 175.900 0.082 0.000 1.165 70 Y CA -0.606 57.558 58.100 0.106 0.000 1.189 70 Y CB 0.546 39.058 38.460 0.088 0.000 1.180 70 Y HN -0.051 nan 8.280 nan 0.000 0.538 71 S N 0.872 116.649 115.700 0.129 0.000 3.614 71 S HA -0.210 4.283 4.470 0.038 0.000 0.360 71 S C -0.056 174.617 174.600 0.122 0.000 1.023 71 S CA 0.080 58.349 58.200 0.115 0.000 1.114 71 S CB -1.429 61.840 63.200 0.114 0.000 0.907 71 S HN 0.489 nan 8.310 nan 0.000 0.470 72 L N 2.429 123.729 121.223 0.128 0.000 2.384 72 L HA 0.296 4.659 4.340 0.038 0.000 0.258 72 L C 0.592 177.519 176.870 0.095 0.000 1.266 72 L CA 0.129 55.032 54.840 0.106 0.000 1.162 72 L CB -0.282 41.846 42.059 0.115 0.000 1.375 72 L HN 0.573 nan 8.230 nan 0.000 0.420 73 Q N 3.233 123.092 119.800 0.098 0.000 2.353 73 Q HA 0.752 5.115 4.340 0.038 0.000 0.275 73 Q C -1.431 174.652 176.000 0.137 0.000 1.029 73 Q CA -1.114 54.756 55.803 0.111 0.000 0.848 73 Q CB 2.562 31.374 28.738 0.124 0.000 1.390 73 Q HN 0.295 nan 8.270 nan 0.000 0.401 74 L N -1.090 120.214 121.223 0.136 0.000 2.469 74 L HA 0.934 5.296 4.340 0.038 0.000 0.256 74 L C -1.292 175.691 176.870 0.190 0.000 1.006 74 L CA -0.898 54.032 54.840 0.149 0.000 0.832 74 L CB 1.824 43.913 42.059 0.050 0.000 1.421 74 L HN 0.774 nan 8.230 nan 0.000 0.410 75 F N -1.948 117.976 119.950 -0.042 0.000 2.715 75 F HA 0.961 5.510 4.527 0.037 0.000 0.318 75 F C -0.853 174.904 175.800 -0.071 0.000 1.141 75 F CA -0.593 57.352 58.000 -0.093 0.000 0.950 75 F CB 1.440 40.380 39.000 -0.100 0.000 1.374 75 F HN 0.594 nan 8.300 nan 0.000 0.477 76 E N -0.298 119.895 120.200 -0.012 0.000 2.433 76 E HA 0.701 5.074 4.350 0.038 0.000 0.273 76 E C -1.334 175.260 176.600 -0.010 0.000 0.950 76 E CA -0.981 55.351 56.400 -0.113 0.000 0.796 76 E CB 2.145 31.775 29.700 -0.117 0.000 1.330 76 E HN 1.079 nan 8.360 nan 0.000 0.455 77 G N 1.268 110.020 108.800 -0.079 0.000 2.618 77 G HA2 0.575 4.558 3.960 0.038 0.000 0.280 77 G HA3 0.575 4.558 3.960 0.038 0.000 0.280 77 G C -0.623 174.171 174.900 -0.177 0.000 1.458 77 G CA -0.546 44.442 45.100 -0.187 0.000 1.224 77 G HN 0.266 nan 8.290 nan 0.000 0.576 78 M N 0.524 119.920 119.600 -0.339 0.000 2.593 78 M HA 0.720 5.223 4.480 0.038 0.000 0.290 78 M C -1.215 174.977 176.300 -0.180 0.000 1.244 78 M CA -1.094 54.117 55.300 -0.150 0.000 0.857 78 M CB 2.682 35.211 32.600 -0.119 0.000 1.738 78 M HN 0.157 nan 8.290 nan 0.000 0.461 79 K N 0.879 121.248 120.400 -0.052 0.000 2.259 79 K HA 0.845 5.188 4.320 0.038 0.000 0.252 79 K C -1.274 175.160 176.600 -0.277 0.000 0.936 79 K CA -0.710 55.445 56.287 -0.220 0.000 0.810 79 K CB 2.538 34.811 32.500 -0.377 0.000 1.143 79 K HN 0.832 nan 8.250 nan 0.000 0.427 80 A N 3.039 125.627 122.820 -0.387 0.000 2.318 80 A HA 0.702 5.045 4.320 0.038 0.000 0.324 80 A C -1.247 176.085 177.584 -0.422 0.000 1.170 80 A CA -0.545 51.363 52.037 -0.215 0.000 0.810 80 A CB 0.155 19.104 19.000 -0.085 0.000 1.198 80 A HN 0.559 nan 8.150 nan 0.000 0.484 81 F N 0.973 120.896 119.950 -0.046 0.000 2.522 81 F HA 0.578 5.128 4.527 0.038 0.000 0.324 81 F C 0.446 176.243 175.800 -0.005 0.000 1.077 81 F CA -0.539 57.387 58.000 -0.123 0.000 0.944 81 F CB 2.312 41.044 39.000 -0.448 0.000 1.175 81 F HN 0.520 nan 8.300 nan 0.000 0.468 82 K N 1.402 121.968 120.400 0.277 0.000 2.358 82 K HA 0.642 4.985 4.320 0.038 0.000 0.260 82 K C 0.060 176.858 176.600 0.330 0.000 0.956 82 K CA -0.435 55.996 56.287 0.240 0.000 0.834 82 K CB 1.260 33.866 32.500 0.177 0.000 1.102 82 K HN 0.860 nan 8.250 nan 0.000 0.431 83 G N 2.148 111.098 108.800 0.251 0.000 2.510 83 G HA2 0.049 4.031 3.960 0.038 0.000 0.280 83 G HA3 0.049 4.031 3.960 0.038 0.000 0.280 83 G C 0.365 175.354 174.900 0.148 0.000 1.386 83 G CA -0.467 44.776 45.100 0.238 0.000 1.047 83 G HN 0.787 nan 8.290 nan 0.000 0.527 84 K N -0.922 119.541 120.400 0.106 0.000 2.288 84 K HA -0.020 4.323 4.320 0.038 0.000 0.201 84 K C 1.041 177.675 176.600 0.055 0.000 1.048 84 K CA 1.509 57.835 56.287 0.064 0.000 0.956 84 K CB 0.077 32.603 32.500 0.043 0.000 0.746 84 K HN 0.413 nan 8.250 nan 0.000 0.461 85 D N 0.854 121.292 120.400 0.063 0.000 2.340 85 D HA -0.100 4.563 4.640 0.038 0.000 0.220 85 D C 0.085 176.415 176.300 0.050 0.000 1.039 85 D CA 0.088 54.118 54.000 0.050 0.000 0.866 85 D CB 0.044 40.874 40.800 0.049 0.000 0.913 85 D HN 0.118 nan 8.370 nan 0.000 0.523 86 Q N -0.651 119.186 119.800 0.062 0.000 2.452 86 Q HA -0.247 4.116 4.340 0.038 0.000 0.248 86 Q C -0.223 175.814 176.000 0.061 0.000 0.874 86 Q CA 0.760 56.599 55.803 0.061 0.000 1.208 86 Q CB -2.323 26.440 28.738 0.043 0.000 1.569 86 Q HN 0.680 nan 8.270 nan 0.000 0.579 87 Q N 0.363 120.204 119.800 0.067 0.000 2.257 87 Q HA 0.477 4.839 4.340 0.038 0.000 0.255 87 Q C -0.493 175.553 176.000 0.077 0.000 0.920 87 Q CA -0.370 55.467 55.803 0.057 0.000 0.927 87 Q CB 1.254 30.019 28.738 0.045 0.000 1.229 87 Q HN 0.071 nan 8.270 nan 0.000 0.433 88 V N 4.656 124.608 119.914 0.062 0.000 2.509 88 V HA 0.482 4.624 4.120 0.038 0.000 0.284 88 V C -0.095 176.040 176.094 0.068 0.000 1.047 88 V CA -0.317 62.029 62.300 0.076 0.000 0.952 88 V CB 1.290 33.150 31.823 0.061 0.000 0.988 88 V HN 0.781 nan 8.190 nan 0.000 0.469 89 R N 3.857 124.429 120.500 0.119 0.000 2.621 89 R HA 0.638 5.000 4.340 0.038 0.000 0.284 89 R C -1.487 174.944 176.300 0.219 0.000 0.998 89 R CA -0.790 55.396 56.100 0.143 0.000 0.895 89 R CB 2.238 32.635 30.300 0.162 0.000 1.195 89 R HN 0.560 nan 8.270 nan 0.000 0.450 90 L N 2.753 124.108 121.223 0.219 0.000 2.307 90 L HA 0.418 4.780 4.340 0.038 0.000 0.282 90 L C -0.512 176.504 176.870 0.244 0.000 1.051 90 L CA -0.639 54.324 54.840 0.206 0.000 0.804 90 L CB 0.818 42.954 42.059 0.127 0.000 1.197 90 L HN 0.477 nan 8.230 nan 0.000 0.431 91 F N 4.054 124.083 119.950 0.133 0.000 2.421 91 F HA 0.298 4.852 4.527 0.044 0.000 0.358 91 F C 0.756 176.535 175.800 -0.036 0.000 1.115 91 F CA -0.666 57.395 58.000 0.101 0.000 1.160 91 F CB 0.070 39.176 39.000 0.176 0.000 1.123 91 F HN 0.442 nan 8.300 nan 0.000 0.508 92 R N 5.046 125.213 120.500 -0.554 0.000 3.034 92 R HA -0.176 4.187 4.340 0.038 0.000 0.237 92 R C -2.045 173.994 176.300 -0.436 0.000 0.861 92 R CA 0.548 56.363 56.100 -0.474 0.000 0.588 92 R CB -1.335 28.498 30.300 -0.778 0.000 1.035 92 R HN 0.540 nan 8.270 nan 0.000 0.488 93 P HA -0.159 nan 4.420 nan 0.000 0.223 93 P C 0.797 177.804 177.300 -0.487 0.000 1.151 93 P CA 1.095 63.840 63.100 -0.592 0.000 0.787 93 P CB -0.062 31.203 31.700 -0.726 0.000 0.788 94 W N 0.301 121.454 121.300 -0.244 0.000 2.374 94 W HA 0.014 4.699 4.660 0.041 0.000 0.288 94 W C 2.253 178.673 176.519 -0.166 0.000 1.218 94 W CA 0.237 57.460 57.345 -0.203 0.000 1.245 94 W CB -1.995 27.361 29.460 -0.173 0.000 1.126 94 W HN -0.169 nan 8.180 nan 0.000 0.545 95 L N 0.860 122.132 121.223 0.081 0.000 2.156 95 L HA -0.129 4.234 4.340 0.038 0.000 0.208 95 L C 2.306 179.141 176.870 -0.058 0.000 1.095 95 L CA 1.102 55.933 54.840 -0.016 0.000 0.770 95 L CB -0.711 41.303 42.059 -0.074 0.000 0.914 95 L HN 0.127 nan 8.230 nan 0.000 0.439 96 N N -0.324 118.323 118.700 -0.089 0.000 2.216 96 N HA -0.111 4.651 4.740 0.038 0.000 0.183 96 N C 1.840 177.317 175.510 -0.056 0.000 1.017 96 N CA 1.115 54.111 53.050 -0.090 0.000 0.861 96 N CB 0.025 38.440 38.487 -0.120 0.000 0.986 96 N HN 0.263 nan 8.380 nan 0.000 0.428 97 M N 1.155 120.727 119.600 -0.047 0.000 2.175 97 M HA -0.077 4.425 4.480 0.038 0.000 0.264 97 M C 1.228 177.532 176.300 0.005 0.000 1.063 97 M CA 1.177 56.487 55.300 0.017 0.000 1.119 97 M CB -0.967 31.634 32.600 0.002 0.000 1.377 97 M HN -0.004 nan 8.290 nan 0.000 0.415 98 D N -0.164 120.222 120.400 -0.023 0.000 2.097 98 D HA -0.147 4.516 4.640 0.038 0.000 0.195 98 D C 2.128 178.400 176.300 -0.046 0.000 0.989 98 D CA 1.125 55.097 54.000 -0.047 0.000 0.827 98 D CB -0.292 40.483 40.800 -0.042 0.000 0.966 98 D HN 0.311 nan 8.370 nan 0.000 0.456 99 R N -0.030 120.445 120.500 -0.041 0.000 2.096 99 R HA -0.033 4.329 4.340 0.038 0.000 0.235 99 R C 2.311 178.609 176.300 -0.004 0.000 1.127 99 R CA 0.810 56.887 56.100 -0.039 0.000 0.968 99 R CB -0.172 30.086 30.300 -0.071 0.000 0.861 99 R HN 0.141 nan 8.270 nan 0.000 0.440 100 M N 0.037 119.649 119.600 0.019 0.000 2.132 100 M HA -0.159 4.344 4.480 0.038 0.000 0.263 100 M C 1.874 178.249 176.300 0.125 0.000 1.065 100 M CA 1.352 56.709 55.300 0.095 0.000 1.122 100 M CB 0.009 32.723 32.600 0.191 0.000 1.365 100 M HN 0.259 nan 8.290 nan 0.000 0.411 101 L N 0.370 121.592 121.223 -0.001 0.000 2.141 101 L HA -0.138 4.225 4.340 0.038 0.000 0.209 101 L C 2.310 179.123 176.870 -0.095 0.000 1.094 101 L CA 1.730 56.445 54.840 -0.208 0.000 0.763 101 L CB -0.484 41.329 42.059 -0.411 0.000 0.908 101 L HN 0.221 nan 8.230 nan 0.000 0.437 102 R N -1.527 118.961 120.500 -0.019 0.000 2.092 102 R HA -0.059 4.304 4.340 0.038 0.000 0.231 102 R C 2.258 178.613 176.300 0.091 0.000 1.119 102 R CA 1.347 57.486 56.100 0.065 0.000 0.970 102 R CB -0.429 29.948 30.300 0.129 0.000 0.864 102 R HN 0.333 nan 8.270 nan 0.000 0.440 103 S N 0.915 116.676 115.700 0.102 0.000 2.368 103 S HA -0.110 4.383 4.470 0.038 0.000 0.224 103 S C 2.078 176.642 174.600 -0.061 0.000 1.029 103 S CA 1.188 59.408 58.200 0.034 0.000 0.988 103 S CB -0.102 63.129 63.200 0.051 0.000 0.838 103 S HN 0.457 nan 8.310 nan 0.000 0.462 104 A N 1.859 124.678 122.820 -0.003 0.000 1.902 104 A HA -0.084 4.259 4.320 0.038 0.000 0.217 104 A C 2.105 179.642 177.584 -0.078 0.000 1.181 104 A CA 1.403 53.441 52.037 0.002 0.000 0.623 104 A CB -0.513 18.551 19.000 0.107 0.000 0.818 104 A HN 0.356 nan 8.150 nan 0.000 0.443 105 M N -1.072 118.466 119.600 -0.103 0.000 2.175 105 M HA -0.073 4.430 4.480 0.038 0.000 0.264 105 M C 2.117 178.316 176.300 -0.169 0.000 1.063 105 M CA 1.603 56.829 55.300 -0.123 0.000 1.119 105 M CB -1.228 31.312 32.600 -0.101 0.000 1.377 105 M HN 0.427 nan 8.290 nan 0.000 0.415 106 R N 0.831 121.163 120.500 -0.279 0.000 2.120 106 R HA 0.007 4.370 4.340 0.038 0.000 0.234 106 R C 1.587 177.729 176.300 -0.264 0.000 1.123 106 R CA 1.208 57.061 56.100 -0.413 0.000 0.975 106 R CB -0.533 29.185 30.300 -0.969 0.000 0.866 106 R HN 0.406 nan 8.270 nan 0.000 0.446 107 L N -0.769 120.340 121.223 -0.190 0.000 2.700 107 L HA 0.124 4.487 4.340 0.038 0.000 0.234 107 L C 0.045 176.867 176.870 -0.081 0.000 1.156 107 L CA -0.259 54.516 54.840 -0.109 0.000 0.946 107 L CB 0.093 42.111 42.059 -0.068 0.000 1.216 107 L HN 0.233 nan 8.230 nan 0.000 0.493 108 C N 0.568 119.809 119.300 -0.099 0.000 4.365 108 C HA -0.192 4.290 4.460 0.038 0.000 0.299 108 C C 0.917 175.834 174.990 -0.121 0.000 1.409 108 C CA -0.028 58.935 59.018 -0.092 0.000 2.007 108 C CB -3.189 24.514 27.740 -0.061 0.000 1.264 108 C HN 0.368 nan 8.230 nan 0.000 0.777 109 L N 1.931 123.073 121.223 -0.134 0.000 2.399 109 L HA 0.490 4.853 4.340 0.038 0.000 0.265 109 L C -1.301 175.391 176.870 -0.296 0.000 1.089 109 L CA -1.615 53.111 54.840 -0.190 0.000 0.802 109 L CB 0.663 42.675 42.059 -0.079 0.000 1.180 109 L HN 0.023 nan 8.230 nan 0.000 0.454 110 P HA 0.025 nan 4.420 nan 0.000 0.266 110 P C -0.738 176.538 177.300 -0.039 0.000 1.195 110 P CA -0.138 62.545 63.100 -0.695 0.000 0.768 110 P CB 0.756 31.365 31.700 -1.819 0.000 0.838 111 S N 2.201 117.897 115.700 -0.007 0.000 2.593 111 S HA 0.563 5.056 4.470 0.038 0.000 0.269 111 S C 0.153 174.980 174.600 0.378 0.000 1.334 111 S CA -0.085 58.144 58.200 0.048 0.000 1.015 111 S CB -0.231 62.952 63.200 -0.029 0.000 0.912 111 S HN 0.527 nan 8.310 nan 0.000 0.541 112 F N -1.210 118.801 119.950 0.102 0.000 2.686 112 F HA 0.525 5.075 4.527 0.038 0.000 0.311 112 F C -0.990 174.682 175.800 -0.213 0.000 1.128 112 F CA -1.382 56.553 58.000 -0.108 0.000 0.946 112 F CB 0.764 39.609 39.000 -0.257 0.000 1.336 112 F HN 0.325 nan 8.300 nan 0.000 0.457 113 D N 1.757 122.033 120.400 -0.207 0.000 2.325 113 D HA 0.186 4.849 4.640 0.038 0.000 0.251 113 D C 0.560 176.798 176.300 -0.102 0.000 1.196 113 D CA 0.015 53.895 54.000 -0.200 0.000 0.866 113 D CB 1.571 42.243 40.800 -0.213 0.000 1.101 113 D HN 0.706 nan 8.370 nan 0.000 0.476 114 K N 2.729 123.069 120.400 -0.100 0.000 2.103 114 K HA -0.113 4.230 4.320 0.038 0.000 0.207 114 K C 1.802 178.402 176.600 -0.002 0.000 1.048 114 K CA 1.045 57.335 56.287 0.005 0.000 0.930 114 K CB 0.182 32.647 32.500 -0.060 0.000 0.716 114 K HN 0.481 nan 8.250 nan 0.000 0.444 115 L N 0.647 121.848 121.223 -0.036 0.000 2.270 115 L HA -0.065 4.298 4.340 0.038 0.000 0.210 115 L C 2.152 178.997 176.870 -0.042 0.000 1.104 115 L CA 0.573 55.398 54.840 -0.024 0.000 0.804 115 L CB -0.155 41.912 42.059 0.013 0.000 0.937 115 L HN 0.098 nan 8.230 nan 0.000 0.450 116 E N 0.202 120.339 120.200 -0.105 0.000 2.158 116 E HA -0.147 4.226 4.350 0.038 0.000 0.191 116 E C 2.102 178.648 176.600 -0.091 0.000 0.982 116 E CA 0.845 57.158 56.400 -0.145 0.000 0.823 116 E CB -0.019 29.488 29.700 -0.322 0.000 0.766 116 E HN 0.278 nan 8.360 nan 0.000 0.468 117 L N 0.808 121.974 121.223 -0.095 0.000 2.109 117 L HA -0.069 4.293 4.340 0.038 0.000 0.207 117 L C 2.177 179.046 176.870 -0.002 0.000 1.086 117 L CA 1.004 55.871 54.840 0.045 0.000 0.760 117 L CB -0.500 41.573 42.059 0.023 0.000 0.910 117 L HN 0.066 nan 8.230 nan 0.000 0.437 118 L N -0.226 120.962 121.223 -0.058 0.000 2.083 118 L HA -0.170 4.193 4.340 0.038 0.000 0.209 118 L C 2.441 179.289 176.870 -0.036 0.000 1.083 118 L CA 1.980 56.731 54.840 -0.148 0.000 0.752 118 L CB -0.745 41.125 42.059 -0.315 0.000 0.899 118 L HN 0.456 nan 8.230 nan 0.000 0.433 119 E N -1.198 119.023 120.200 0.034 0.000 2.107 119 E HA -0.167 4.205 4.350 0.038 0.000 0.191 119 E C 2.226 178.874 176.600 0.081 0.000 0.982 119 E CA 1.628 58.090 56.400 0.104 0.000 0.809 119 E CB -0.548 29.207 29.700 0.092 0.000 0.756 119 E HN 0.573 nan 8.360 nan 0.000 0.459 120 C N 0.054 119.395 119.300 0.068 0.000 2.440 120 C HA 0.020 4.502 4.460 0.038 0.000 0.278 120 C C 2.577 177.584 174.990 0.029 0.000 1.295 120 C CA 0.479 59.533 59.018 0.060 0.000 1.738 120 C CB -0.913 26.886 27.740 0.099 0.000 1.987 120 C HN 0.471 nan 8.230 nan 0.000 0.492 121 I N 0.261 120.841 120.570 0.017 0.000 2.353 121 I HA -0.159 4.033 4.170 0.038 0.000 0.248 121 I C 2.883 179.022 176.117 0.036 0.000 1.119 121 I CA 1.181 62.480 61.300 -0.002 0.000 1.417 121 I CB -0.578 37.394 38.000 -0.047 0.000 1.078 121 I HN 0.317 nan 8.210 nan 0.000 0.421 122 R N 0.949 121.504 120.500 0.092 0.000 2.081 122 R HA -0.155 4.207 4.340 0.038 0.000 0.235 122 R C 2.444 178.781 176.300 0.063 0.000 1.131 122 R CA 1.295 57.477 56.100 0.136 0.000 0.960 122 R CB -0.041 30.403 30.300 0.240 0.000 0.856 122 R HN 0.197 nan 8.270 nan 0.000 0.436 123 R N 0.565 121.094 120.500 0.049 0.000 2.115 123 R HA -0.125 4.238 4.340 0.038 0.000 0.230 123 R C 2.219 178.522 176.300 0.004 0.000 1.111 123 R CA 0.760 56.874 56.100 0.022 0.000 0.976 123 R CB -0.731 29.581 30.300 0.021 0.000 0.870 123 R HN 0.258 nan 8.270 nan 0.000 0.445 124 L N 0.831 122.059 121.223 0.009 0.000 2.072 124 L HA -0.023 4.340 4.340 0.038 0.000 0.205 124 L C 2.077 178.956 176.870 0.015 0.000 1.079 124 L CA 1.489 56.331 54.840 0.004 0.000 0.752 124 L CB -0.289 41.776 42.059 0.011 0.000 0.906 124 L HN 0.013 nan 8.230 nan 0.000 0.436 125 I N -0.592 119.993 120.570 0.024 0.000 2.394 125 I HA -0.238 3.955 4.170 0.038 0.000 0.251 125 I C 2.453 178.597 176.117 0.044 0.000 1.136 125 I CA 1.290 62.611 61.300 0.035 0.000 1.425 125 I CB -0.364 37.656 38.000 0.033 0.000 1.079 125 I HN 0.416 nan 8.210 nan 0.000 0.425 126 E N 0.909 121.126 120.200 0.027 0.000 2.110 126 E HA -0.175 4.198 4.350 0.038 0.000 0.193 126 E C 2.290 178.903 176.600 0.021 0.000 0.988 126 E CA 1.150 57.563 56.400 0.021 0.000 0.804 126 E CB 0.231 29.935 29.700 0.007 0.000 0.745 126 E HN 0.273 nan 8.360 nan 0.000 0.458 127 V N 1.290 121.201 119.914 -0.005 0.000 2.379 127 V HA -0.164 3.979 4.120 0.038 0.000 0.245 127 V C 0.996 177.125 176.094 0.057 0.000 1.044 127 V CA 1.756 64.028 62.300 -0.045 0.000 1.036 127 V CB -0.150 31.550 31.823 -0.205 0.000 0.664 127 V HN 0.196 nan 8.190 nan 0.000 0.453 128 D N -0.071 120.400 120.400 0.118 0.000 2.561 128 D HA 0.196 4.859 4.640 0.038 0.000 0.232 128 D C 1.778 178.243 176.300 0.275 0.000 1.198 128 D CA 0.562 54.726 54.000 0.273 0.000 0.826 128 D CB 0.350 41.253 40.800 0.172 0.000 0.992 128 D HN 0.454 nan 8.370 nan 0.000 0.490 129 K N 0.446 120.947 120.400 0.169 0.000 2.152 129 K HA -0.162 4.180 4.320 0.038 0.000 0.206 129 K C 1.422 178.100 176.600 0.131 0.000 1.048 129 K CA 1.250 57.613 56.287 0.126 0.000 0.933 129 K CB -0.460 32.086 32.500 0.076 0.000 0.721 129 K HN 0.064 nan 8.250 nan 0.000 0.447 130 D N -1.600 118.880 120.400 0.133 0.000 2.363 130 D HA -0.030 4.633 4.640 0.038 0.000 0.220 130 D C 1.211 177.507 176.300 -0.008 0.000 0.994 130 D CA 0.286 54.306 54.000 0.032 0.000 0.890 130 D CB -0.148 40.629 40.800 -0.038 0.000 0.906 130 D HN 0.743 nan 8.370 nan 0.000 0.530 131 W N 0.729 122.040 121.300 0.019 0.000 2.863 131 W HA 0.063 4.737 4.660 0.022 0.000 0.258 131 W C 0.470 176.985 176.519 -0.006 0.000 1.298 131 W CA 0.025 57.372 57.345 0.004 0.000 1.451 131 W CB 0.244 29.706 29.460 0.003 0.000 1.107 131 W HN -0.317 nan 8.180 nan 0.000 0.641 132 V N 4.794 124.831 119.914 0.205 0.000 2.415 132 V HA 0.075 4.218 4.120 0.038 0.000 0.267 132 V C -1.371 174.781 176.094 0.098 0.000 1.042 132 V CA -1.664 60.710 62.300 0.124 0.000 1.000 132 V CB -0.426 31.453 31.823 0.093 0.000 1.015 132 V HN -0.217 nan 8.190 nan 0.000 0.478 133 P HA 0.234 nan 4.420 nan 0.000 0.274 133 P C -0.448 176.926 177.300 0.122 0.000 1.237 133 P CA -0.314 62.836 63.100 0.082 0.000 0.793 133 P CB 1.083 32.827 31.700 0.073 0.000 0.977 134 D N -1.418 119.041 120.400 0.100 0.000 2.433 134 D HA 0.282 4.945 4.640 0.038 0.000 0.211 134 D C 0.739 177.082 176.300 0.071 0.000 1.114 134 D CA -0.341 53.729 54.000 0.117 0.000 0.837 134 D CB -0.151 40.696 40.800 0.080 0.000 0.984 134 D HN 0.357 nan 8.370 nan 0.000 0.505 135 A N 0.760 123.612 122.820 0.054 0.000 2.346 135 A HA 0.607 4.950 4.320 0.038 0.000 0.252 135 A C 0.716 178.288 177.584 -0.020 0.000 1.089 135 A CA -0.202 51.841 52.037 0.009 0.000 0.797 135 A CB 0.080 19.089 19.000 0.015 0.000 1.047 135 A HN 0.383 nan 8.150 nan 0.000 0.494 136 A N 0.043 122.820 122.820 -0.073 0.000 2.522 136 A HA 0.482 4.825 4.320 0.038 0.000 0.256 136 A C 1.516 179.088 177.584 -0.020 0.000 1.086 136 A CA 0.707 52.669 52.037 -0.125 0.000 0.763 136 A CB -1.084 17.850 19.000 -0.109 0.000 1.024 136 A HN 2.735 nan 8.150 nan 0.000 0.502 137 G N 2.067 110.889 108.800 0.038 0.000 2.159 137 G HA2 -0.157 3.826 3.960 0.038 0.000 0.256 137 G HA3 -0.157 3.826 3.960 0.038 0.000 0.256 137 G C 0.468 175.502 174.900 0.224 0.000 0.977 137 G CA 1.100 46.298 45.100 0.164 0.000 0.652 137 G HN 2.153 nan 8.290 nan 0.000 0.531 138 T N -1.770 112.937 114.554 0.255 0.000 2.940 138 T HA 0.902 5.275 4.350 0.038 0.000 0.288 138 T C 0.060 174.907 174.700 0.244 0.000 1.033 138 T CA 0.646 62.868 62.100 0.203 0.000 1.033 138 T CB 2.629 71.572 68.868 0.125 0.000 1.079 138 T HN 1.808 nan 8.240 nan 0.000 0.496 139 S N 0.999 116.742 115.700 0.071 0.000 2.703 139 S HA 0.623 5.116 4.470 0.038 0.000 0.273 139 S C -1.813 172.727 174.600 -0.100 0.000 1.178 139 S CA -1.095 57.030 58.200 -0.125 0.000 0.838 139 S CB 1.004 63.857 63.200 -0.578 0.000 1.178 139 S HN 0.980 nan 8.310 nan 0.000 0.494 140 L N 1.836 122.956 121.223 -0.171 0.000 2.298 140 L HA 0.612 4.975 4.340 0.038 0.000 0.284 140 L C -1.313 175.514 176.870 -0.071 0.000 1.013 140 L CA -0.529 54.266 54.840 -0.076 0.000 0.824 140 L CB 0.977 43.009 42.059 -0.045 0.000 1.221 140 L HN 0.789 nan 8.230 nan 0.000 0.418 141 Y N 4.900 125.113 120.300 -0.145 0.000 2.359 141 Y HA 0.504 5.090 4.550 0.061 0.000 0.334 141 Y C -0.562 175.291 175.900 -0.079 0.000 1.058 141 Y CA -0.243 57.796 58.100 -0.101 0.000 1.244 141 Y CB 0.987 39.382 38.460 -0.108 0.000 1.187 141 Y HN 0.375 nan 8.280 nan 0.000 0.510 142 V N 7.734 127.366 119.914 -0.470 0.000 2.394 142 V HA 0.401 4.544 4.120 0.038 0.000 0.282 142 V C -0.432 175.370 176.094 -0.486 0.000 1.031 142 V CA -0.825 61.269 62.300 -0.344 0.000 0.881 142 V CB 1.195 32.874 31.823 -0.239 0.000 0.982 142 V HN 0.587 nan 8.190 nan 0.000 0.451 143 R N 6.938 127.296 120.500 -0.237 0.000 2.402 143 R HA 0.503 4.866 4.340 0.038 0.000 0.290 143 R C -3.050 173.178 176.300 -0.120 0.000 1.321 143 R CA -2.123 53.892 56.100 -0.140 0.000 1.283 143 R CB 1.125 31.456 30.300 0.052 0.000 1.111 143 R HN 0.388 nan 8.270 nan 0.000 0.578 144 P HA 0.268 nan 4.420 nan 0.000 0.284 144 P C -1.130 176.024 177.300 -0.244 0.000 1.253 144 P CA -0.450 62.525 63.100 -0.207 0.000 0.800 144 P CB 1.592 33.188 31.700 -0.174 0.000 0.961 145 V N 3.552 123.191 119.914 -0.459 0.000 2.888 145 V HA 0.462 4.604 4.120 0.038 0.000 0.309 145 V C -0.919 174.916 176.094 -0.432 0.000 1.114 145 V CA -0.633 61.368 62.300 -0.498 0.000 0.940 145 V CB 2.255 33.495 31.823 -0.971 0.000 1.021 145 V HN 0.309 nan 8.190 nan 0.000 0.426 146 L N 6.345 127.460 121.223 -0.179 0.000 2.376 146 L HA 0.816 5.179 4.340 0.038 0.000 0.275 146 L C -0.728 176.156 176.870 0.022 0.000 0.987 146 L CA -0.125 54.687 54.840 -0.048 0.000 0.828 146 L CB 1.483 43.557 42.059 0.024 0.000 1.249 146 L HN 0.705 nan 8.230 nan 0.000 0.409 147 I N 1.070 121.687 120.570 0.079 0.000 2.785 147 I HA 0.894 5.087 4.170 0.038 0.000 0.302 147 I C 0.333 176.509 176.117 0.099 0.000 1.069 147 I CA -0.930 60.434 61.300 0.106 0.000 1.045 147 I CB 2.142 40.239 38.000 0.163 0.000 1.236 147 I HN 0.681 nan 8.210 nan 0.000 0.429 148 G N 1.622 110.476 108.800 0.090 0.000 2.432 148 G HA2 0.265 4.248 3.960 0.038 0.000 0.257 148 G HA3 0.265 4.248 3.960 0.038 0.000 0.257 148 G C -0.256 174.704 174.900 0.101 0.000 1.238 148 G CA -0.220 44.933 45.100 0.089 0.000 0.838 148 G HN 0.774 nan 8.290 nan 0.000 0.547 149 N N -0.159 118.600 118.700 0.097 0.000 2.475 149 N HA 0.022 4.785 4.740 0.038 0.000 0.272 149 N C -0.336 175.203 175.510 0.047 0.000 1.482 149 N CA -0.338 52.760 53.050 0.080 0.000 0.863 149 N CB 0.547 39.084 38.487 0.083 0.000 1.400 149 N HN 0.644 nan 8.380 nan 0.000 0.489 150 E N 1.275 121.501 120.200 0.043 0.000 2.289 150 E HA 0.176 4.549 4.350 0.038 0.000 0.278 150 E C -1.997 174.561 176.600 -0.069 0.000 1.032 150 E CA -1.892 54.503 56.400 -0.008 0.000 0.854 150 E CB 0.965 30.676 29.700 0.019 0.000 1.046 150 E HN 0.165 nan 8.360 nan 0.000 0.409 151 P HA 0.077 nan 4.420 nan 0.000 0.228 151 P C -1.212 175.934 177.300 -0.256 0.000 1.748 151 P CA 0.062 62.896 63.100 -0.443 0.000 0.909 151 P CB 0.059 31.263 31.700 -0.828 0.000 1.882 152 S N 0.361 115.994 115.700 -0.111 0.000 2.540 152 S HA 0.369 4.861 4.470 0.038 0.000 0.275 152 S C 0.747 175.343 174.600 -0.006 0.000 1.123 152 S CA -0.616 57.553 58.200 -0.051 0.000 0.907 152 S CB 1.640 64.823 63.200 -0.028 0.000 1.081 152 S HN 0.101 nan 8.310 nan 0.000 0.476 153 L N 1.659 122.886 121.223 0.007 0.000 2.629 153 L HA 0.281 4.643 4.340 0.038 0.000 0.230 153 L C 1.168 178.150 176.870 0.188 0.000 1.151 153 L CA -0.112 54.780 54.840 0.086 0.000 0.924 153 L CB -0.456 41.614 42.059 0.019 0.000 1.137 153 L HN 0.734 nan 8.230 nan 0.000 0.457 154 G N 0.055 108.904 108.800 0.082 0.000 2.356 154 G HA2 0.404 4.387 3.960 0.038 0.000 0.298 154 G HA3 0.404 4.387 3.960 0.038 0.000 0.298 154 G C -0.259 174.536 174.900 -0.175 0.000 1.145 154 G CA -0.320 44.756 45.100 -0.039 0.000 0.850 154 G HN -0.108 nan 8.290 nan 0.000 0.487 155 V N 2.649 122.305 119.914 -0.430 0.000 2.381 155 V HA 0.409 4.552 4.120 0.038 0.000 0.257 155 V C 0.480 176.437 176.094 -0.229 0.000 1.057 155 V CA 0.251 62.205 62.300 -0.577 0.000 1.013 155 V CB -0.872 30.598 31.823 -0.588 0.000 1.069 155 V HN 0.996 nan 8.190 nan 0.000 0.484 156 S N 2.983 118.609 115.700 -0.123 0.000 2.643 156 S HA 0.399 4.892 4.470 0.038 0.000 0.270 156 S C -0.854 173.741 174.600 -0.009 0.000 1.166 156 S CA -0.930 57.238 58.200 -0.054 0.000 0.815 156 S CB 1.692 64.870 63.200 -0.036 0.000 1.139 156 S HN 0.560 nan 8.310 nan 0.000 0.472 157 Q N 2.038 121.839 119.800 0.001 0.000 2.255 157 Q HA 0.213 4.576 4.340 0.038 0.000 0.280 157 Q C -2.145 173.888 176.000 0.056 0.000 1.068 157 Q CA -1.238 54.577 55.803 0.020 0.000 0.911 157 Q CB 0.257 29.007 28.738 0.020 0.000 1.157 157 Q HN 0.461 nan 8.270 nan 0.000 0.380 158 P HA 0.056 nan 4.420 nan 0.000 0.271 158 P C -0.582 176.856 177.300 0.230 0.000 1.216 158 P CA 0.121 63.292 63.100 0.119 0.000 0.771 158 P CB 0.618 32.383 31.700 0.108 0.000 0.864 159 R N 1.355 121.954 120.500 0.165 0.000 2.317 159 R HA 0.188 4.550 4.340 0.038 0.000 0.208 159 R C 0.935 177.259 176.300 0.041 0.000 0.914 159 R CA 0.165 56.332 56.100 0.113 0.000 1.060 159 R CB 0.297 30.586 30.300 -0.019 0.000 1.015 159 R HN 0.443 nan 8.270 nan 0.000 0.498 160 R N -0.318 120.294 120.500 0.185 0.000 2.626 160 R HA 0.615 4.978 4.340 0.038 0.000 0.274 160 R C -1.884 174.562 176.300 0.243 0.000 1.031 160 R CA -0.437 55.756 56.100 0.156 0.000 0.898 160 R CB 2.191 32.507 30.300 0.026 0.000 1.222 160 R HN 0.092 nan 8.270 nan 0.000 0.455 161 A N 2.497 125.467 122.820 0.250 0.000 2.609 161 A HA 0.733 5.075 4.320 0.038 0.000 0.291 161 A C -2.148 175.525 177.584 0.148 0.000 1.096 161 A CA -0.576 51.551 52.037 0.149 0.000 0.684 161 A CB 1.892 20.906 19.000 0.022 0.000 1.282 161 A HN 0.471 nan 8.150 nan 0.000 0.412 162 L N 0.753 122.074 121.223 0.164 0.000 2.438 162 L HA 0.743 5.106 4.340 0.038 0.000 0.270 162 L C -1.600 175.417 176.870 0.245 0.000 0.972 162 L CA -0.347 54.621 54.840 0.214 0.000 0.831 162 L CB 1.599 43.772 42.059 0.190 0.000 1.273 162 L HN 0.751 nan 8.230 nan 0.000 0.405 163 L N 6.016 127.380 121.223 0.235 0.000 2.313 163 L HA 0.722 5.085 4.340 0.038 0.000 0.283 163 L C -1.348 175.562 176.870 0.066 0.000 1.013 163 L CA -0.550 54.327 54.840 0.062 0.000 0.816 163 L CB 1.016 43.034 42.059 -0.068 0.000 1.236 163 L HN 0.720 nan 8.230 nan 0.000 0.419 164 F N 3.637 123.527 119.950 -0.100 0.000 2.599 164 F HA 0.834 5.382 4.527 0.035 0.000 0.311 164 F C -1.553 174.186 175.800 -0.102 0.000 1.076 164 F CA -1.087 56.843 58.000 -0.117 0.000 0.937 164 F CB 1.443 40.373 39.000 -0.117 0.000 1.282 164 F HN 0.004 nan 8.300 nan 0.000 0.460 165 V N 4.081 124.033 119.914 0.062 0.000 2.531 165 V HA 0.590 4.732 4.120 0.038 0.000 0.301 165 V C -0.178 175.982 176.094 0.109 0.000 1.034 165 V CA -0.726 61.569 62.300 -0.008 0.000 0.865 165 V CB 1.536 33.323 31.823 -0.060 0.000 0.995 165 V HN 0.891 nan 8.190 nan 0.000 0.424 166 I N 2.871 123.522 120.570 0.135 0.000 2.646 166 I HA 0.792 4.984 4.170 0.038 0.000 0.299 166 I C -1.114 175.088 176.117 0.143 0.000 1.036 166 I CA -0.918 60.516 61.300 0.224 0.000 1.074 166 I CB 2.138 40.360 38.000 0.369 0.000 1.258 166 I HN 0.384 nan 8.210 nan 0.000 0.430 167 L N 4.269 125.560 121.223 0.114 0.000 2.342 167 L HA 0.704 5.066 4.340 0.038 0.000 0.271 167 L C -1.101 175.737 176.870 -0.053 0.000 1.008 167 L CA -0.600 54.242 54.840 0.003 0.000 0.818 167 L CB 2.042 44.063 42.059 -0.064 0.000 1.296 167 L HN 0.689 nan 8.230 nan 0.000 0.427 168 C N 2.141 121.390 119.300 -0.086 0.000 2.446 168 C HA 0.423 4.906 4.460 0.038 0.000 0.329 168 C C -2.554 172.340 174.990 -0.160 0.000 1.166 168 C CA -1.360 57.517 59.018 -0.235 0.000 1.341 168 C CB 2.004 29.537 27.740 -0.344 0.000 1.970 168 C HN 0.445 nan 8.230 nan 0.000 0.452 169 P HA 0.295 nan 4.420 nan 0.000 0.276 169 P C -0.374 176.875 177.300 -0.085 0.000 1.253 169 P CA 0.449 63.535 63.100 -0.024 0.000 0.766 169 P CB 1.028 32.788 31.700 0.101 0.000 0.845 170 V N 0.825 120.711 119.914 -0.047 0.000 3.155 170 V HA 0.935 5.078 4.120 0.038 0.000 0.313 170 V C 0.439 176.561 176.094 0.046 0.000 1.162 170 V CA -0.984 61.299 62.300 -0.028 0.000 1.048 170 V CB 1.824 33.639 31.823 -0.012 0.000 1.092 170 V HN 0.487 nan 8.190 nan 0.000 0.447 171 G N -0.251 108.595 108.800 0.077 0.000 4.975 171 G HA2 0.880 4.863 3.960 0.038 0.000 0.312 171 G HA3 0.880 4.863 3.960 0.038 0.000 0.312 171 G C -0.228 174.732 174.900 0.100 0.000 1.425 171 G CA 0.325 45.474 45.100 0.083 0.000 1.076 171 G HN 1.702 nan 8.290 nan 0.000 0.586 180 T N 1.805 116.332 114.554 -0.046 0.000 2.884 180 T HA 0.625 4.997 4.350 0.038 0.000 0.298 180 T C -1.805 172.820 174.700 -0.125 0.000 0.998 180 T CA -0.688 61.367 62.100 -0.076 0.000 1.124 180 T CB 0.647 69.479 68.868 -0.060 0.000 0.931 180 T HN 0.863 nan 8.240 nan 0.000 0.531 181 P HA 0.353 nan 4.420 nan 0.000 0.274 181 P C -0.340 176.730 177.300 -0.383 0.000 1.246 181 P CA -0.586 62.325 63.100 -0.314 0.000 0.795 181 P CB 0.773 32.209 31.700 -0.439 0.000 1.006 182 V N -1.913 117.889 119.914 -0.187 0.000 2.815 182 V HA 0.699 4.842 4.120 0.038 0.000 0.314 182 V C -0.038 176.157 176.094 0.168 0.000 1.064 182 V CA -0.915 61.371 62.300 -0.023 0.000 0.952 182 V CB 1.352 33.179 31.823 0.008 0.000 1.020 182 V HN 0.688 nan 8.190 nan 0.000 0.439 183 S N 3.995 119.815 115.700 0.200 0.000 2.489 183 S HA 0.832 5.325 4.470 0.038 0.000 0.291 183 S C -0.623 174.022 174.600 0.075 0.000 1.151 183 S CA -0.779 57.528 58.200 0.179 0.000 1.082 183 S CB 1.084 64.372 63.200 0.146 0.000 1.019 183 S HN 0.789 nan 8.310 nan 0.000 0.492 184 L N 2.421 123.674 121.223 0.050 0.000 2.346 184 L HA 0.595 4.958 4.340 0.038 0.000 0.274 184 L C -0.845 176.024 176.870 -0.002 0.000 1.007 184 L CA -1.136 53.706 54.840 0.004 0.000 0.818 184 L CB 1.637 43.694 42.059 -0.003 0.000 1.284 184 L HN 0.582 nan 8.230 nan 0.000 0.424 185 L N 2.759 123.958 121.223 -0.040 0.000 2.272 185 L HA 0.666 5.028 4.340 0.038 0.000 0.289 185 L C -0.050 176.808 176.870 -0.019 0.000 1.032 185 L CA 0.023 54.853 54.840 -0.017 0.000 0.810 185 L CB 1.301 43.339 42.059 -0.035 0.000 1.205 185 L HN 0.702 nan 8.230 nan 0.000 0.422 186 A N 4.341 127.199 122.820 0.062 0.000 2.654 186 A HA 0.458 4.801 4.320 0.038 0.000 0.345 186 A C -0.875 176.802 177.584 0.155 0.000 1.368 186 A CA -0.532 51.567 52.037 0.103 0.000 0.895 186 A CB -0.157 18.928 19.000 0.141 0.000 1.143 186 A HN 0.651 nan 8.150 nan 0.000 0.490 187 D N 3.948 124.409 120.400 0.103 0.000 2.425 187 D HA 0.331 4.994 4.640 0.038 0.000 0.240 187 D C -1.747 174.531 176.300 -0.037 0.000 1.080 187 D CA -1.605 52.412 54.000 0.027 0.000 0.836 187 D CB 2.274 43.115 40.800 0.068 0.000 1.125 187 D HN 0.235 nan 8.370 nan 0.000 0.525 188 P HA -0.081 nan 4.420 nan 0.000 0.225 188 P C 0.967 178.203 177.300 -0.108 0.000 1.148 188 P CA 0.368 63.371 63.100 -0.162 0.000 0.779 188 P CB 0.334 31.827 31.700 -0.345 0.000 0.780 189 A N -0.615 122.032 122.820 -0.288 0.000 2.067 189 A HA -0.027 4.316 4.320 0.038 0.000 0.219 189 A C 0.896 178.275 177.584 -0.341 0.000 1.158 189 A CA 0.522 52.317 52.037 -0.403 0.000 0.661 189 A CB -1.109 17.497 19.000 -0.656 0.000 0.801 189 A HN 0.176 nan 8.150 nan 0.000 0.452 190 F N 0.565 120.593 119.950 0.130 0.000 2.404 190 F HA 0.501 5.053 4.527 0.041 0.000 0.354 190 F C -0.128 175.917 175.800 0.408 0.000 1.122 190 F CA -0.921 57.229 58.000 0.250 0.000 1.080 190 F CB 1.235 40.352 39.000 0.194 0.000 1.131 190 F HN -0.089 nan 8.300 nan 0.000 0.471 191 I N 4.126 125.035 120.570 0.564 0.000 2.406 191 I HA 0.314 4.506 4.170 0.038 0.000 0.290 191 I C 0.763 177.058 176.117 0.297 0.000 0.999 191 I CA -0.440 61.140 61.300 0.467 0.000 1.124 191 I CB 1.721 39.955 38.000 0.390 0.000 1.289 191 I HN 0.762 nan 8.210 nan 0.000 0.441 192 R N 4.154 124.632 120.500 -0.036 0.000 2.090 192 R HA 0.385 4.747 4.340 0.038 0.000 0.219 192 R C 0.351 176.455 176.300 -0.327 0.000 1.100 192 R CA 0.754 56.498 56.100 -0.594 0.000 0.991 192 R CB 0.635 30.136 30.300 -1.333 0.000 0.893 192 R HN 0.767 nan 8.270 nan 0.000 0.443 193 A N -0.343 122.344 122.820 -0.222 0.000 2.587 193 A HA 0.538 4.881 4.320 0.038 0.000 0.293 193 A C -2.049 175.423 177.584 -0.187 0.000 1.087 193 A CA -0.816 50.973 52.037 -0.413 0.000 0.692 193 A CB 0.691 19.366 19.000 -0.543 0.000 1.291 193 A HN 0.384 nan 8.150 nan 0.000 0.407 194 W N -0.177 120.982 121.300 -0.235 0.000 3.033 194 W HA 0.661 5.343 4.660 0.038 0.000 0.336 194 W C -1.194 175.230 176.519 -0.157 0.000 1.173 194 W CA -1.268 55.964 57.345 -0.187 0.000 1.185 194 W CB 0.722 30.233 29.460 0.085 0.000 1.425 194 W HN 0.436 nan 8.180 nan 0.000 0.536 195 V N 3.803 123.784 119.914 0.111 0.000 2.485 195 V HA 0.384 4.527 4.120 0.038 0.000 0.287 195 V C 1.124 177.320 176.094 0.170 0.000 1.022 195 V CA 1.858 64.206 62.300 0.081 0.000 1.067 195 V CB 0.156 32.081 31.823 0.169 0.000 0.967 195 V HN 1.420 nan 8.190 nan 0.000 0.479 196 G N 3.557 112.397 108.800 0.068 0.000 2.179 196 G HA2 -0.129 3.854 3.960 0.038 0.000 0.220 196 G HA3 -0.129 3.854 3.960 0.038 0.000 0.220 196 G C 0.486 175.429 174.900 0.073 0.000 0.990 196 G CA 0.062 45.228 45.100 0.111 0.000 0.646 196 G HN 1.237 nan 8.290 nan 0.000 0.517 197 G N -0.831 107.869 108.800 -0.166 0.000 2.630 197 G HA2 0.646 4.628 3.960 0.038 0.000 0.223 197 G HA3 0.646 4.628 3.960 0.038 0.000 0.223 197 G C 0.976 175.685 174.900 -0.318 0.000 1.434 197 G CA 1.066 45.859 45.100 -0.511 0.000 1.057 197 G HN 1.353 nan 8.290 nan 0.000 0.570 198 V N -2.655 117.003 119.914 -0.427 0.000 3.078 198 V HA 0.473 4.616 4.120 0.038 0.000 0.344 198 V C 1.600 177.598 176.094 -0.159 0.000 1.409 198 V CA 0.516 62.752 62.300 -0.107 0.000 1.146 198 V CB 0.299 32.071 31.823 -0.086 0.000 1.126 198 V HN 0.775 nan 8.190 nan 0.000 0.513 199 G N 2.462 111.030 108.800 -0.386 0.000 2.509 199 G HA2 -0.212 3.771 3.960 0.038 0.000 0.218 199 G HA3 -0.212 3.771 3.960 0.038 0.000 0.218 199 G C 0.993 175.708 174.900 -0.307 0.000 1.124 199 G CA 0.946 45.813 45.100 -0.389 0.000 0.776 199 G HN 0.868 nan 8.290 nan 0.000 0.547 200 N N -1.698 116.794 118.700 -0.347 0.000 2.383 200 N HA 0.174 4.936 4.740 0.038 0.000 0.192 200 N C -0.578 174.570 175.510 -0.603 0.000 1.141 200 N CA -0.323 52.445 53.050 -0.470 0.000 0.851 200 N CB 0.009 38.172 38.487 -0.541 0.000 0.976 200 N HN 0.301 nan 8.380 nan 0.000 0.465 201 Y N 0.300 120.506 120.300 -0.157 0.000 2.446 201 Y HA 0.342 4.914 4.550 0.037 0.000 0.345 201 Y C 0.113 175.945 175.900 -0.113 0.000 0.984 201 Y CA -1.278 56.744 58.100 -0.129 0.000 1.058 201 Y CB 1.691 40.082 38.460 -0.115 0.000 1.220 201 Y HN -0.188 nan 8.280 nan 0.000 0.455 202 K N 3.721 124.116 120.400 -0.009 0.000 2.502 202 K HA 0.340 4.683 4.320 0.038 0.000 0.244 202 K C -1.260 175.257 176.600 -0.137 0.000 1.249 202 K CA 0.022 56.200 56.287 -0.182 0.000 1.193 202 K CB -0.467 31.718 32.500 -0.524 0.000 1.674 202 K HN 0.559 nan 8.250 nan 0.000 0.302 203 L N 0.191 121.510 121.223 0.160 0.000 2.309 203 L HA 0.286 4.649 4.340 0.038 0.000 0.282 203 L C 1.752 178.914 176.870 0.487 0.000 1.036 203 L CA -0.674 54.303 54.840 0.229 0.000 0.806 203 L CB 1.532 43.661 42.059 0.117 0.000 1.220 203 L HN 0.475 nan 8.230 nan 0.000 0.429 204 G N 1.940 111.031 108.800 0.486 0.000 2.503 204 G HA2 -0.255 3.728 3.960 0.038 0.000 0.221 204 G HA3 -0.255 3.728 3.960 0.038 0.000 0.221 204 G C 1.395 176.520 174.900 0.376 0.000 1.131 204 G CA 0.981 46.373 45.100 0.486 0.000 0.756 204 G HN 0.932 nan 8.290 nan 0.000 0.572 205 G N 0.565 109.494 108.800 0.215 0.000 2.485 205 G HA2 -0.245 3.738 3.960 0.038 0.000 0.221 205 G HA3 -0.245 3.738 3.960 0.038 0.000 0.221 205 G C 1.583 176.489 174.900 0.010 0.000 1.115 205 G CA 1.082 46.248 45.100 0.109 0.000 0.751 205 G HN 0.605 nan 8.290 nan 0.000 0.567 206 N N -1.179 117.453 118.700 -0.114 0.000 2.463 206 N HA 0.049 4.812 4.740 0.038 0.000 0.181 206 N C 1.322 176.414 175.510 -0.695 0.000 1.078 206 N CA 0.401 53.171 53.050 -0.467 0.000 0.902 206 N CB -0.007 38.056 38.487 -0.707 0.000 0.970 206 N HN 0.478 nan 8.380 nan 0.000 0.451 207 Y N -0.333 120.001 120.300 0.056 0.000 2.441 207 Y HA 0.276 4.850 4.550 0.041 0.000 0.288 207 Y C 2.518 178.454 175.900 0.060 0.000 1.118 207 Y CA 0.174 58.314 58.100 0.065 0.000 1.215 207 Y CB -0.583 37.940 38.460 0.105 0.000 1.118 207 Y HN -0.041 nan 8.280 nan 0.000 0.547 208 G N 1.515 110.407 108.800 0.153 0.000 2.476 208 G HA2 -0.224 3.759 3.960 0.038 0.000 0.218 208 G HA3 -0.224 3.759 3.960 0.038 0.000 0.218 208 G C -0.628 174.326 174.900 0.091 0.000 1.164 208 G CA 1.014 46.181 45.100 0.111 0.000 0.768 208 G HN 0.295 nan 8.290 nan 0.000 0.560 209 P HA -0.018 nan 4.420 nan 0.000 0.225 209 P C 2.117 179.494 177.300 0.129 0.000 1.148 209 P CA 1.731 64.887 63.100 0.094 0.000 0.779 209 P CB -0.135 31.620 31.700 0.091 0.000 0.780 210 T N -4.164 110.472 114.554 0.135 0.000 2.995 210 T HA -0.056 4.316 4.350 0.038 0.000 0.269 210 T C 1.729 176.538 174.700 0.181 0.000 1.091 210 T CA 0.650 62.907 62.100 0.261 0.000 1.128 210 T CB -1.274 67.770 68.868 0.293 0.000 0.891 210 T HN -0.126 nan 8.240 nan 0.000 0.492 211 V N 1.487 121.473 119.914 0.119 0.000 2.287 211 V HA -0.099 4.043 4.120 0.038 0.000 0.248 211 V C 2.579 178.688 176.094 0.026 0.000 1.053 211 V CA 1.720 64.064 62.300 0.073 0.000 1.027 211 V CB -0.937 30.925 31.823 0.066 0.000 0.646 211 V HN 0.421 nan 8.190 nan 0.000 0.447 212 L N 0.006 121.241 121.223 0.020 0.000 2.083 212 L HA -0.088 4.274 4.340 0.038 0.000 0.209 212 L C 2.319 179.117 176.870 -0.119 0.000 1.083 212 L CA 1.747 56.574 54.840 -0.021 0.000 0.752 212 L CB -0.434 41.630 42.059 0.009 0.000 0.899 212 L HN 0.152 nan 8.230 nan 0.000 0.433 213 V N -0.528 119.279 119.914 -0.178 0.000 2.427 213 V HA -0.274 3.869 4.120 0.038 0.000 0.248 213 V C 2.532 178.411 176.094 -0.359 0.000 1.051 213 V CA 1.660 63.674 62.300 -0.477 0.000 1.048 213 V CB -0.765 30.766 31.823 -0.487 0.000 0.666 213 V HN 0.568 nan 8.190 nan 0.000 0.456 214 Q N 0.543 120.244 119.800 -0.165 0.000 2.119 214 Q HA -0.205 4.158 4.340 0.038 0.000 0.201 214 Q C 2.158 178.102 176.000 -0.094 0.000 0.972 214 Q CA 1.793 57.529 55.803 -0.111 0.000 0.847 214 Q CB -0.380 28.348 28.738 -0.017 0.000 0.903 214 Q HN 0.692 nan 8.270 nan 0.000 0.433 215 Q N -0.511 119.243 119.800 -0.077 0.000 2.172 215 Q HA -0.150 4.213 4.340 0.038 0.000 0.200 215 Q C 1.728 177.690 176.000 -0.063 0.000 0.964 215 Q CA 1.294 57.066 55.803 -0.051 0.000 0.855 215 Q CB 0.016 28.736 28.738 -0.029 0.000 0.918 215 Q HN 0.348 nan 8.270 nan 0.000 0.444 216 E N 0.807 120.941 120.200 -0.111 0.000 2.152 216 E HA -0.094 4.279 4.350 0.038 0.000 0.192 216 E C 1.653 178.206 176.600 -0.078 0.000 0.983 216 E CA 1.130 57.474 56.400 -0.093 0.000 0.818 216 E CB -0.083 29.523 29.700 -0.156 0.000 0.758 216 E HN 0.328 nan 8.360 nan 0.000 0.467 217 A N 0.251 122.996 122.820 -0.125 0.000 1.897 217 A HA -0.068 4.275 4.320 0.038 0.000 0.215 217 A C 2.218 179.775 177.584 -0.046 0.000 1.181 217 A CA 1.095 53.076 52.037 -0.093 0.000 0.620 217 A CB -0.608 18.309 19.000 -0.138 0.000 0.821 217 A HN 0.323 nan 8.150 nan 0.000 0.443 218 L N -0.874 120.324 121.223 -0.042 0.000 2.141 218 L HA -0.166 4.197 4.340 0.038 0.000 0.209 218 L C 2.552 179.417 176.870 -0.008 0.000 1.094 218 L CA 1.692 56.522 54.840 -0.018 0.000 0.763 218 L CB -0.305 41.745 42.059 -0.015 0.000 0.908 218 L HN 0.334 nan 8.230 nan 0.000 0.437 219 K N 0.768 121.163 120.400 -0.009 0.000 2.097 219 K HA -0.121 4.222 4.320 0.038 0.000 0.205 219 K C 1.846 178.450 176.600 0.007 0.000 1.050 219 K CA 1.350 57.638 56.287 0.002 0.000 0.938 219 K CB 0.029 32.532 32.500 0.005 0.000 0.718 219 K HN 0.124 nan 8.250 nan 0.000 0.442 220 R N -1.055 119.449 120.500 0.006 0.000 2.356 220 R HA 0.179 4.542 4.340 0.038 0.000 0.234 220 R C 0.441 176.748 176.300 0.011 0.000 0.929 220 R CA 0.532 56.639 56.100 0.012 0.000 1.084 220 R CB 0.359 30.671 30.300 0.020 0.000 1.105 220 R HN 0.416 nan 8.270 nan 0.000 0.515 221 G N 0.488 109.293 108.800 0.009 0.000 2.136 221 G HA2 -0.275 3.708 3.960 0.038 0.000 0.242 221 G HA3 -0.275 3.708 3.960 0.038 0.000 0.242 221 G C 0.038 174.949 174.900 0.019 0.000 0.989 221 G CA -0.136 44.972 45.100 0.014 0.000 0.682 221 G HN 0.359 nan 8.290 nan 0.000 0.522 222 C N -0.258 119.048 119.300 0.010 0.000 2.435 222 C HA 0.601 5.084 4.460 0.038 0.000 0.333 222 C C 1.637 176.630 174.990 0.005 0.000 1.202 222 C CA -0.426 58.600 59.018 0.014 0.000 1.830 222 C CB 1.656 29.396 27.740 -0.001 0.000 2.326 222 C HN 0.568 nan 8.230 nan 0.000 0.507 223 E N 0.046 120.258 120.200 0.020 0.000 2.112 223 E HA -0.068 4.304 4.350 0.038 0.000 0.190 223 E C 0.538 177.131 176.600 -0.013 0.000 0.979 223 E CA 0.975 57.380 56.400 0.010 0.000 0.814 223 E CB 0.284 29.998 29.700 0.024 0.000 0.762 223 E HN 0.653 nan 8.360 nan 0.000 0.460 224 Q N -0.434 119.352 119.800 -0.023 0.000 2.683 224 Q HA 0.449 4.812 4.340 0.038 0.000 0.302 224 Q C -1.381 174.546 176.000 -0.122 0.000 1.042 224 Q CA -0.790 54.981 55.803 -0.052 0.000 0.773 224 Q CB 2.893 31.622 28.738 -0.016 0.000 1.508 224 Q HN -0.091 nan 8.270 nan 0.000 0.459 225 V N 1.768 121.552 119.914 -0.217 0.000 2.435 225 V HA 0.311 4.454 4.120 0.038 0.000 0.290 225 V C -0.860 174.970 176.094 -0.440 0.000 1.030 225 V CA -0.662 61.366 62.300 -0.453 0.000 0.881 225 V CB 1.377 32.643 31.823 -0.928 0.000 0.983 225 V HN 0.488 nan 8.190 nan 0.000 0.445 226 L N 5.762 126.793 121.223 -0.319 0.000 2.264 226 L HA 0.516 4.879 4.340 0.038 0.000 0.287 226 L C -0.841 175.946 176.870 -0.138 0.000 1.039 226 L CA -0.311 54.441 54.840 -0.147 0.000 0.829 226 L CB 0.470 42.496 42.059 -0.055 0.000 1.211 226 L HN 0.639 nan 8.230 nan 0.000 0.427 227 W N 6.652 127.984 121.300 0.053 0.000 2.419 227 W HA 0.417 5.097 4.660 0.033 0.000 0.312 227 W C -0.331 176.239 176.519 0.086 0.000 1.323 227 W CA -0.360 57.033 57.345 0.079 0.000 1.293 227 W CB 0.307 29.802 29.460 0.057 0.000 1.324 227 W HN 0.337 nan 8.180 nan 0.000 0.512 228 L N 3.907 125.329 121.223 0.332 0.000 2.344 228 L HA 0.543 4.906 4.340 0.038 0.000 0.272 228 L C -0.732 176.352 176.870 0.357 0.000 1.035 228 L CA -1.367 53.621 54.840 0.247 0.000 0.807 228 L CB 1.005 43.122 42.059 0.096 0.000 1.237 228 L HN 0.312 nan 8.230 nan 0.000 0.442 229 Y N 0.728 121.128 120.300 0.166 0.000 2.504 229 Y HA 0.631 5.204 4.550 0.038 0.000 0.344 229 Y C 0.220 176.220 175.900 0.167 0.000 1.023 229 Y CA 0.005 58.203 58.100 0.164 0.000 1.020 229 Y CB 1.959 40.496 38.460 0.129 0.000 1.282 229 Y HN 0.775 nan 8.280 nan 0.000 0.454 230 G N 5.147 113.564 108.800 -0.638 0.000 2.828 230 G HA2 -0.205 3.778 3.960 0.038 0.000 0.463 230 G HA3 -0.205 3.778 3.960 0.038 0.000 0.463 230 G C -2.361 172.477 174.900 -0.103 0.000 1.394 230 G CA -0.483 44.335 45.100 -0.471 0.000 0.862 230 G HN 0.530 nan 8.290 nan 0.000 0.540 231 P HA 0.069 nan 4.420 nan 0.000 0.219 231 P C 1.252 178.435 177.300 -0.196 0.000 1.150 231 P CA 1.684 64.722 63.100 -0.104 0.000 0.814 231 P CB 0.008 31.653 31.700 -0.092 0.000 0.787 232 D N -2.315 118.017 120.400 -0.113 0.000 2.328 232 D HA -0.097 4.566 4.640 0.038 0.000 0.226 232 D C -0.291 176.008 176.300 -0.002 0.000 1.066 232 D CA -0.214 53.730 54.000 -0.094 0.000 0.861 232 D CB -1.636 39.149 40.800 -0.026 0.000 0.912 232 D HN 0.316 nan 8.370 nan 0.000 0.521 233 H N 0.190 119.280 119.070 0.033 0.000 2.680 233 H HA -0.159 4.421 4.556 0.039 0.000 0.328 233 H C -0.528 174.822 175.328 0.037 0.000 1.139 233 H CA -0.042 56.039 56.048 0.056 0.000 1.124 233 H CB -1.687 28.134 29.762 0.098 0.000 1.584 233 H HN 0.379 nan 8.280 nan 0.000 0.410 234 Q N 1.418 121.327 119.800 0.181 0.000 2.332 234 Q HA 0.257 4.620 4.340 0.038 0.000 0.263 234 Q C 0.001 176.078 176.000 0.128 0.000 0.979 234 Q CA -0.604 55.283 55.803 0.140 0.000 0.885 234 Q CB 1.016 29.857 28.738 0.172 0.000 1.218 234 Q HN 0.227 nan 8.270 nan 0.000 0.405 235 L N 2.490 123.748 121.223 0.058 0.000 2.360 235 L HA 0.068 4.431 4.340 0.038 0.000 0.276 235 L C 1.291 178.185 176.870 0.038 0.000 1.121 235 L CA 0.671 55.530 54.840 0.031 0.000 0.845 235 L CB 0.844 42.877 42.059 -0.043 0.000 1.143 235 L HN 0.895 nan 8.230 nan 0.000 0.452 236 T N -0.959 113.645 114.554 0.083 0.000 3.205 236 T HA 0.344 4.717 4.350 0.038 0.000 0.238 236 T C 0.433 175.149 174.700 0.027 0.000 0.974 236 T CA -0.237 61.890 62.100 0.045 0.000 1.246 236 T CB 0.415 69.317 68.868 0.056 0.000 1.007 236 T HN 0.380 nan 8.240 nan 0.000 0.414 237 E N 0.270 120.551 120.200 0.135 0.000 2.416 237 E HA 0.620 4.992 4.350 0.038 0.000 0.273 237 E C -1.685 175.079 176.600 0.274 0.000 0.935 237 E CA -0.805 55.693 56.400 0.162 0.000 0.784 237 E CB 3.032 32.816 29.700 0.141 0.000 1.301 237 E HN 0.126 nan 8.360 nan 0.000 0.454 238 V N 2.044 122.080 119.914 0.204 0.000 2.293 238 V HA 0.415 4.558 4.120 0.038 0.000 0.275 238 V C 0.876 177.093 176.094 0.205 0.000 1.021 238 V CA 0.672 63.064 62.300 0.154 0.000 0.815 238 V CB 0.219 32.096 31.823 0.089 0.000 1.025 238 V HN 0.986 nan 8.190 nan 0.000 0.448 239 G N 5.444 114.410 108.800 0.276 0.000 2.602 239 G HA2 -0.329 3.654 3.960 0.038 0.000 0.310 239 G HA3 -0.329 3.654 3.960 0.038 0.000 0.310 239 G C 0.692 175.840 174.900 0.414 0.000 1.183 239 G CA 0.675 45.981 45.100 0.344 0.000 0.979 239 G HN 1.323 nan 8.290 nan 0.000 0.545 240 T N -1.823 112.883 114.554 0.253 0.000 3.313 240 T HA 0.741 5.113 4.350 0.038 0.000 0.263 240 T C 0.205 174.996 174.700 0.153 0.000 0.983 240 T CA 0.301 62.540 62.100 0.232 0.000 0.963 240 T CB -0.095 68.940 68.868 0.278 0.000 1.141 240 T HN 0.580 nan 8.240 nan 0.000 0.526 241 M N 1.267 120.950 119.600 0.138 0.000 2.619 241 M HA 0.467 4.969 4.480 0.038 0.000 0.297 241 M C -0.705 175.652 176.300 0.094 0.000 1.229 241 M CA -0.918 54.445 55.300 0.105 0.000 0.860 241 M CB 2.122 34.782 32.600 0.100 0.000 1.741 241 M HN 0.006 nan 8.290 nan 0.000 0.462 242 N N 1.378 120.129 118.700 0.084 0.000 2.513 242 N HA 0.481 5.244 4.740 0.038 0.000 0.274 242 N C -1.294 174.245 175.510 0.047 0.000 1.189 242 N CA -0.174 52.895 53.050 0.032 0.000 0.975 242 N CB 1.698 40.195 38.487 0.017 0.000 1.157 242 N HN 0.592 nan 8.380 nan 0.000 0.465 243 I N 1.089 121.607 120.570 -0.087 0.000 2.460 243 I HA 0.442 4.635 4.170 0.038 0.000 0.298 243 I C -1.280 174.631 176.117 -0.344 0.000 0.989 243 I CA -0.648 60.585 61.300 -0.113 0.000 1.173 243 I CB 0.703 38.646 38.000 -0.095 0.000 1.338 243 I HN 0.265 nan 8.210 nan 0.000 0.456 244 F N 5.534 125.182 119.950 -0.503 0.000 2.565 244 F HA 0.571 5.121 4.527 0.037 0.000 0.313 244 F C -0.591 174.826 175.800 -0.638 0.000 1.091 244 F CA -0.622 56.973 58.000 -0.674 0.000 0.915 244 F CB 2.160 40.421 39.000 -1.230 0.000 1.208 244 F HN -0.013 nan 8.300 nan 0.000 0.453 245 V N 3.170 122.904 119.914 -0.300 0.000 2.487 245 V HA 0.305 4.448 4.120 0.038 0.000 0.298 245 V C -1.515 174.491 176.094 -0.147 0.000 1.028 245 V CA -0.976 61.122 62.300 -0.338 0.000 0.860 245 V CB 1.826 33.200 31.823 -0.748 0.000 0.991 245 V HN 0.551 nan 8.190 nan 0.000 0.427 246 Y N 7.029 127.282 120.300 -0.078 0.000 2.356 246 Y HA 0.745 5.318 4.550 0.039 0.000 0.334 246 Y C -0.913 175.092 175.900 0.176 0.000 0.958 246 Y CA -1.502 56.644 58.100 0.077 0.000 1.196 246 Y CB 1.104 39.663 38.460 0.164 0.000 1.137 246 Y HN 0.781 nan 8.280 nan 0.000 0.485 247 W N 2.582 123.845 121.300 -0.061 0.000 2.961 247 W HA 0.659 5.343 4.660 0.041 0.000 0.368 247 W C -1.868 174.574 176.519 -0.129 0.000 1.213 247 W CA -1.791 55.485 57.345 -0.116 0.000 1.173 247 W CB 0.265 29.729 29.460 0.006 0.000 1.487 247 W HN 0.261 nan 8.180 nan 0.000 0.585 248 T N 2.537 117.111 114.554 0.032 0.000 2.753 248 T HA 0.159 4.532 4.350 0.038 0.000 0.297 248 T C 0.070 174.590 174.700 -0.301 0.000 0.981 248 T CA -0.152 61.894 62.100 -0.090 0.000 0.956 248 T CB -0.077 68.739 68.868 -0.086 0.000 0.936 248 T HN 0.449 nan 8.240 nan 0.000 0.463 249 H N 2.455 121.253 119.070 -0.453 0.000 2.767 249 H HA 0.050 4.629 4.556 0.038 0.000 0.380 249 H C 1.108 176.186 175.328 -0.417 0.000 1.409 249 H CA 0.533 56.188 56.048 -0.655 0.000 1.463 249 H CB 0.816 30.369 29.762 -0.349 0.000 1.514 249 H HN 0.717 nan 8.280 nan 0.000 0.619 250 E N -0.152 119.415 120.200 -1.054 0.000 2.333 250 E HA -0.157 4.216 4.350 0.038 0.000 0.198 250 E C 0.856 177.306 176.600 -0.250 0.000 1.007 250 E CA 1.084 57.125 56.400 -0.599 0.000 0.845 250 E CB 0.109 29.423 29.700 -0.643 0.000 0.766 250 E HN 0.556 nan 8.360 nan 0.000 0.507 251 D N -1.050 119.316 120.400 -0.057 0.000 2.339 251 D HA 0.040 4.702 4.640 0.038 0.000 0.217 251 D C 1.295 177.603 176.300 0.015 0.000 1.050 251 D CA 0.654 54.677 54.000 0.039 0.000 0.856 251 D CB 0.372 41.253 40.800 0.136 0.000 0.922 251 D HN 0.161 nan 8.370 nan 0.000 0.518 252 G N -0.339 108.449 108.800 -0.019 0.000 2.175 252 G HA2 -0.240 3.743 3.960 0.038 0.000 0.244 252 G HA3 -0.240 3.743 3.960 0.038 0.000 0.244 252 G C 0.087 174.994 174.900 0.012 0.000 0.982 252 G CA 0.201 45.289 45.100 -0.019 0.000 0.641 252 G HN 0.374 nan 8.290 nan 0.000 0.527 253 V N 1.495 121.437 119.914 0.047 0.000 2.509 253 V HA 0.636 4.779 4.120 0.038 0.000 0.284 253 V C 0.756 176.903 176.094 0.088 0.000 1.047 253 V CA -0.745 61.599 62.300 0.074 0.000 0.952 253 V CB 1.695 33.570 31.823 0.087 0.000 0.988 253 V HN 0.437 nan 8.190 nan 0.000 0.469 254 L N 5.740 127.025 121.223 0.102 0.000 2.361 254 L HA 0.450 4.813 4.340 0.038 0.000 0.278 254 L C 0.131 177.141 176.870 0.234 0.000 1.113 254 L CA 0.673 55.568 54.840 0.091 0.000 0.849 254 L CB 0.143 42.230 42.059 0.047 0.000 1.155 254 L HN 0.936 nan 8.230 nan 0.000 0.452 255 E N 4.020 124.392 120.200 0.287 0.000 2.413 255 E HA 0.560 4.932 4.350 0.038 0.000 0.277 255 E C -1.692 175.238 176.600 0.550 0.000 0.958 255 E CA -1.076 55.597 56.400 0.455 0.000 0.779 255 E CB 1.650 31.579 29.700 0.383 0.000 1.278 255 E HN 0.417 nan 8.360 nan 0.000 0.456 256 L N 2.231 123.803 121.223 0.580 0.000 2.305 256 L HA 0.626 4.988 4.340 0.038 0.000 0.284 256 L C -1.484 175.598 176.870 0.353 0.000 1.013 256 L CA -0.786 54.367 54.840 0.521 0.000 0.819 256 L CB 1.548 44.000 42.059 0.655 0.000 1.227 256 L HN 0.571 nan 8.230 nan 0.000 0.417 257 V N 4.847 124.861 119.914 0.166 0.000 2.680 257 V HA 0.781 4.924 4.120 0.038 0.000 0.309 257 V C -0.681 175.290 176.094 -0.205 0.000 1.052 257 V CA 0.014 62.327 62.300 0.021 0.000 0.908 257 V CB 2.329 34.186 31.823 0.057 0.000 1.001 257 V HN 0.924 nan 8.190 nan 0.000 0.431 258 T N 6.814 121.185 114.554 -0.304 0.000 2.909 258 T HA 0.615 4.988 4.350 0.038 0.000 0.299 258 T C -2.996 171.505 174.700 -0.332 0.000 1.073 258 T CA -1.558 60.196 62.100 -0.577 0.000 0.999 258 T CB 2.211 70.362 68.868 -1.195 0.000 1.098 258 T HN 0.562 nan 8.240 nan 0.000 0.477 259 P HA 0.204 nan 4.420 nan 0.000 0.266 259 P C -2.441 174.764 177.300 -0.157 0.000 1.195 259 P CA -0.796 62.203 63.100 -0.169 0.000 0.768 259 P CB 0.098 31.712 31.700 -0.143 0.000 0.838 260 P HA 0.133 nan 4.420 nan 0.000 0.276 260 P C -0.485 176.755 177.300 -0.101 0.000 1.252 260 P CA -0.161 62.885 63.100 -0.090 0.000 0.802 260 P CB 0.740 32.408 31.700 -0.053 0.000 1.035 261 L N 2.393 123.554 121.223 -0.104 0.000 2.391 261 L HA 0.123 4.486 4.340 0.038 0.000 0.249 261 L C 1.550 178.354 176.870 -0.110 0.000 1.308 261 L CA -0.103 54.663 54.840 -0.123 0.000 1.209 261 L CB -1.094 40.889 42.059 -0.128 0.000 1.401 261 L HN 0.434 nan 8.230 nan 0.000 0.416 262 N N 0.883 119.521 118.700 -0.103 0.000 2.270 262 N HA 0.054 4.817 4.740 0.038 0.000 0.198 262 N C 1.004 176.451 175.510 -0.105 0.000 1.117 262 N CA 0.663 53.667 53.050 -0.077 0.000 0.845 262 N CB 1.112 39.579 38.487 -0.033 0.000 0.980 262 N HN 0.546 nan 8.380 nan 0.000 0.486 263 G N -0.130 108.571 108.800 -0.165 0.000 2.316 263 G HA2 -0.280 3.703 3.960 0.038 0.000 0.203 263 G HA3 -0.280 3.703 3.960 0.038 0.000 0.203 263 G C 0.625 175.355 174.900 -0.283 0.000 0.999 263 G CA 0.196 45.173 45.100 -0.206 0.000 0.649 263 G HN 0.677 nan 8.290 nan 0.000 0.489 264 V N -0.904 118.829 119.914 -0.302 0.000 3.621 264 V HA 0.575 4.718 4.120 0.038 0.000 0.285 264 V C 0.680 176.591 176.094 -0.305 0.000 1.346 264 V CA -0.249 61.821 62.300 -0.384 0.000 1.104 264 V CB 0.079 31.570 31.823 -0.553 0.000 0.913 264 V HN 0.275 nan 8.190 nan 0.000 0.432 265 I N 2.391 122.812 120.570 -0.249 0.000 2.377 265 I HA 0.414 4.606 4.170 0.038 0.000 0.293 265 I C -0.286 175.702 176.117 -0.214 0.000 0.987 265 I CA -0.943 60.234 61.300 -0.206 0.000 1.185 265 I CB 1.660 39.556 38.000 -0.172 0.000 1.341 265 I HN 0.079 nan 8.210 nan 0.000 0.455 266 L N 9.098 130.213 121.223 -0.180 0.000 2.313 266 L HA 0.340 4.703 4.340 0.038 0.000 0.282 266 L C -1.970 174.816 176.870 -0.140 0.000 1.092 266 L CA -1.393 53.348 54.840 -0.165 0.000 0.831 266 L CB 1.000 42.999 42.059 -0.098 0.000 1.159 266 L HN 0.309 nan 8.230 nan 0.000 0.442 267 P HA 0.078 nan 4.420 nan 0.000 0.259 267 P C 0.268 177.511 177.300 -0.096 0.000 1.635 267 P CA -0.175 62.846 63.100 -0.131 0.000 1.199 267 P CB -0.144 31.465 31.700 -0.152 0.000 1.850 268 G N 1.856 110.618 108.800 -0.064 0.000 2.441 268 G HA2 0.154 4.137 3.960 0.038 0.000 0.243 268 G HA3 0.154 4.137 3.960 0.038 0.000 0.243 268 G C 1.186 176.066 174.900 -0.032 0.000 1.281 268 G CA -0.557 44.525 45.100 -0.030 0.000 0.854 268 G HN 0.188 nan 8.290 nan 0.000 0.560 269 V N 2.516 122.414 119.914 -0.026 0.000 2.453 269 V HA -0.141 4.002 4.120 0.038 0.000 0.247 269 V C 2.874 178.962 176.094 -0.010 0.000 1.048 269 V CA 1.304 63.575 62.300 -0.048 0.000 1.049 269 V CB -0.394 31.410 31.823 -0.032 0.000 0.672 269 V HN 0.539 nan 8.190 nan 0.000 0.457 270 V N 0.303 120.246 119.914 0.049 0.000 2.453 270 V HA -0.212 3.931 4.120 0.038 0.000 0.247 270 V C 2.558 178.642 176.094 -0.015 0.000 1.048 270 V CA 2.171 64.485 62.300 0.024 0.000 1.049 270 V CB -0.820 31.003 31.823 -0.000 0.000 0.672 270 V HN 0.516 nan 8.190 nan 0.000 0.457 271 R N 0.263 120.805 120.500 0.070 0.000 2.080 271 R HA -0.274 4.088 4.340 0.038 0.000 0.236 271 R C 2.396 178.783 176.300 0.145 0.000 1.137 271 R CA 2.319 58.553 56.100 0.223 0.000 0.943 271 R CB -0.301 30.080 30.300 0.135 0.000 0.846 271 R HN 0.461 nan 8.270 nan 0.000 0.431 272 Q N 0.344 120.149 119.800 0.009 0.000 2.124 272 Q HA -0.052 4.311 4.340 0.038 0.000 0.202 272 Q C 1.921 177.871 176.000 -0.083 0.000 0.977 272 Q CA 2.271 58.050 55.803 -0.041 0.000 0.850 272 Q CB -0.038 28.641 28.738 -0.099 0.000 0.901 272 Q HN 0.333 nan 8.270 nan 0.000 0.429 273 S N -0.198 115.400 115.700 -0.171 0.000 2.383 273 S HA -0.027 4.465 4.470 0.038 0.000 0.227 273 S C 1.747 176.303 174.600 -0.073 0.000 1.026 273 S CA 0.963 59.010 58.200 -0.256 0.000 0.981 273 S CB -0.206 62.820 63.200 -0.290 0.000 0.818 273 S HN 0.375 nan 8.310 nan 0.000 0.472 274 L N 0.902 121.993 121.223 -0.219 0.000 2.093 274 L HA -0.043 4.320 4.340 0.038 0.000 0.208 274 L C 2.215 178.991 176.870 -0.157 0.000 1.085 274 L CA 0.951 55.473 54.840 -0.529 0.000 0.755 274 L CB -0.604 40.810 42.059 -1.075 0.000 0.904 274 L HN 0.285 nan 8.230 nan 0.000 0.435 275 L N -0.424 120.827 121.223 0.047 0.000 2.027 275 L HA -0.212 4.151 4.340 0.038 0.000 0.206 275 L C 2.269 179.172 176.870 0.055 0.000 1.074 275 L CA 1.118 56.035 54.840 0.129 0.000 0.745 275 L CB -0.552 41.588 42.059 0.136 0.000 0.898 275 L HN 0.248 nan 8.230 nan 0.000 0.433 276 D N -0.442 120.002 120.400 0.074 0.000 2.117 276 D HA -0.228 4.435 4.640 0.038 0.000 0.197 276 D C 2.137 178.473 176.300 0.059 0.000 0.987 276 D CA 1.293 55.372 54.000 0.131 0.000 0.829 276 D CB -0.074 40.921 40.800 0.325 0.000 0.961 276 D HN 0.260 nan 8.370 nan 0.000 0.460 277 M N 0.323 119.941 119.600 0.030 0.000 2.099 277 M HA -0.099 4.404 4.480 0.038 0.000 0.262 277 M C 1.956 177.739 176.300 -0.862 0.000 1.067 277 M CA 1.489 56.644 55.300 -0.243 0.000 1.124 277 M CB 0.100 32.657 32.600 -0.071 0.000 1.353 277 M HN -0.005 nan 8.290 nan 0.000 0.410 278 A N -0.597 121.810 122.820 -0.689 0.000 2.067 278 A HA -0.194 4.149 4.320 0.038 0.000 0.219 278 A C 1.840 179.183 177.584 -0.402 0.000 1.158 278 A CA 1.596 53.171 52.037 -0.769 0.000 0.661 278 A CB -0.592 18.319 19.000 -0.148 0.000 0.801 278 A HN 0.628 nan 8.150 nan 0.000 0.452 279 Q N -0.350 119.319 119.800 -0.218 0.000 2.083 279 Q HA -0.079 4.283 4.340 0.038 0.000 0.198 279 Q C 1.964 177.915 176.000 -0.082 0.000 0.969 279 Q CA 2.374 58.119 55.803 -0.097 0.000 0.838 279 Q CB -0.682 28.040 28.738 -0.026 0.000 0.900 279 Q HN 0.528 nan 8.270 nan 0.000 0.436 280 T N -0.088 114.401 114.554 -0.108 0.000 2.788 280 T HA -0.138 4.235 4.350 0.038 0.000 0.268 280 T C 0.944 175.694 174.700 0.083 0.000 1.044 280 T CA 1.222 63.306 62.100 -0.027 0.000 1.139 280 T CB -0.341 68.508 68.868 -0.031 0.000 0.867 280 T HN 0.385 nan 8.240 nan 0.000 0.454 281 W N 0.998 122.261 121.300 -0.061 0.000 2.358 281 W HA 0.177 4.858 4.660 0.035 0.000 0.303 281 W C 2.125 178.571 176.519 -0.120 0.000 1.208 281 W CA 0.805 58.090 57.345 -0.099 0.000 1.274 281 W CB -1.416 27.946 29.460 -0.164 0.000 1.138 281 W HN 0.458 nan 8.180 nan 0.000 0.515 282 G N 0.439 109.278 108.800 0.064 0.000 2.249 282 G HA2 -0.358 3.625 3.960 0.038 0.000 0.273 282 G HA3 -0.358 3.625 3.960 0.038 0.000 0.273 282 G C 0.828 175.727 174.900 -0.001 0.000 1.036 282 G CA 0.754 45.855 45.100 0.002 0.000 0.824 282 G HN 0.414 nan 8.290 nan 0.000 0.504 283 E N -1.470 118.693 120.200 -0.061 0.000 2.276 283 E HA 0.335 4.708 4.350 0.038 0.000 0.193 283 E C 0.838 177.547 176.600 0.181 0.000 0.983 283 E CA 0.862 57.289 56.400 0.045 0.000 0.861 283 E CB 0.217 29.983 29.700 0.111 0.000 0.817 283 E HN 0.812 nan 8.360 nan 0.000 0.485 284 F N -1.705 118.377 119.950 0.219 0.000 2.715 284 F HA 0.513 5.062 4.527 0.037 0.000 0.318 284 F C -0.516 175.406 175.800 0.203 0.000 1.141 284 F CA -1.698 56.434 58.000 0.218 0.000 0.950 284 F CB 0.843 40.024 39.000 0.302 0.000 1.374 284 F HN -0.435 nan 8.300 nan 0.000 0.477 285 R N 1.283 122.048 120.500 0.442 0.000 2.438 285 R HA 0.616 4.979 4.340 0.038 0.000 0.287 285 R C -1.333 175.202 176.300 0.393 0.000 1.077 285 R CA -0.426 55.852 56.100 0.298 0.000 1.034 285 R CB 1.001 31.434 30.300 0.222 0.000 0.993 285 R HN 0.793 nan 8.270 nan 0.000 0.459 286 V N 3.516 123.580 119.914 0.250 0.000 2.409 286 V HA 0.592 4.735 4.120 0.038 0.000 0.290 286 V C -0.357 175.837 176.094 0.167 0.000 1.017 286 V CA -0.853 61.604 62.300 0.262 0.000 0.841 286 V CB 1.121 33.066 31.823 0.202 0.000 1.003 286 V HN 0.554 nan 8.190 nan 0.000 0.426 287 V N 1.160 121.170 119.914 0.160 0.000 3.040 287 V HA 0.746 4.889 4.120 0.038 0.000 0.312 287 V C -0.544 175.572 176.094 0.037 0.000 1.115 287 V CA -0.788 61.564 62.300 0.086 0.000 0.998 287 V CB 2.301 34.166 31.823 0.070 0.000 1.042 287 V HN 0.871 nan 8.190 nan 0.000 0.433 288 E N 2.342 122.544 120.200 0.003 0.000 2.073 288 E HA 0.662 5.034 4.350 0.038 0.000 0.269 288 E C -0.625 175.960 176.600 -0.025 0.000 0.917 288 E CA -0.451 55.922 56.400 -0.045 0.000 0.757 288 E CB 1.726 31.396 29.700 -0.051 0.000 1.111 288 E HN 0.640 nan 8.360 nan 0.000 0.410 289 R N 1.820 122.304 120.500 -0.027 0.000 2.663 289 R HA 0.243 4.606 4.340 0.038 0.000 0.267 289 R C -1.009 175.298 176.300 0.011 0.000 1.038 289 R CA -0.550 55.556 56.100 0.009 0.000 0.886 289 R CB 1.819 32.148 30.300 0.047 0.000 1.249 289 R HN 0.367 nan 8.270 nan 0.000 0.463 290 T N 3.893 118.468 114.554 0.035 0.000 2.902 290 T HA 0.223 4.595 4.350 0.038 0.000 0.301 290 T C 0.172 174.921 174.700 0.081 0.000 1.012 290 T CA 0.482 62.610 62.100 0.047 0.000 1.151 290 T CB -0.099 68.807 68.868 0.064 0.000 0.946 290 T HN 0.251 nan 8.240 nan 0.000 0.542 291 I N 3.708 124.308 120.570 0.050 0.000 2.389 291 I HA 0.336 4.529 4.170 0.038 0.000 0.288 291 I C 0.800 176.955 176.117 0.063 0.000 0.999 291 I CA -0.836 60.503 61.300 0.065 0.000 1.129 291 I CB 1.834 39.785 38.000 -0.082 0.000 1.288 291 I HN 0.619 nan 8.210 nan 0.000 0.444 292 T N 2.453 117.070 114.554 0.105 0.000 2.945 292 T HA 0.366 4.738 4.350 0.038 0.000 0.286 292 T C 1.004 175.728 174.700 0.039 0.000 1.025 292 T CA -0.903 61.241 62.100 0.073 0.000 1.039 292 T CB 1.771 70.685 68.868 0.077 0.000 1.068 292 T HN 0.349 nan 8.240 nan 0.000 0.497 293 M N 0.541 120.127 119.600 -0.024 0.000 2.229 293 M HA 0.034 4.536 4.480 0.038 0.000 0.264 293 M C 2.132 178.406 176.300 -0.043 0.000 1.063 293 M CA 1.445 56.649 55.300 -0.161 0.000 1.114 293 M CB -1.239 31.051 32.600 -0.517 0.000 1.387 293 M HN 0.842 nan 8.290 nan 0.000 0.420 294 K N 0.199 120.619 120.400 0.034 0.000 2.057 294 K HA -0.187 4.155 4.320 0.038 0.000 0.207 294 K C 1.917 178.559 176.600 0.070 0.000 1.049 294 K CA 1.363 57.687 56.287 0.063 0.000 0.931 294 K CB 0.072 32.603 32.500 0.051 0.000 0.714 294 K HN 0.407 nan 8.250 nan 0.000 0.440 295 Q N 0.200 120.060 119.800 0.100 0.000 2.119 295 Q HA -0.143 4.220 4.340 0.038 0.000 0.201 295 Q C 2.099 178.251 176.000 0.253 0.000 0.972 295 Q CA 1.017 56.909 55.803 0.148 0.000 0.847 295 Q CB 0.001 28.894 28.738 0.258 0.000 0.903 295 Q HN 0.217 nan 8.270 nan 0.000 0.433 296 L N 0.346 121.717 121.223 0.247 0.000 2.072 296 L HA -0.107 4.256 4.340 0.038 0.000 0.205 296 L C 1.892 178.852 176.870 0.149 0.000 1.079 296 L CA 1.406 56.392 54.840 0.243 0.000 0.752 296 L CB -0.291 41.809 42.059 0.067 0.000 0.906 296 L HN 0.177 nan 8.230 nan 0.000 0.436 297 L N -0.649 120.627 121.223 0.089 0.000 2.046 297 L HA -0.223 4.139 4.340 0.038 0.000 0.208 297 L C 2.827 179.745 176.870 0.080 0.000 1.077 297 L CA 1.620 56.513 54.840 0.088 0.000 0.747 297 L CB -0.501 41.621 42.059 0.106 0.000 0.896 297 L HN 0.300 nan 8.230 nan 0.000 0.432 298 R N 0.108 120.647 120.500 0.065 0.000 2.075 298 R HA -0.163 4.200 4.340 0.038 0.000 0.232 298 R C 2.244 178.555 176.300 0.018 0.000 1.126 298 R CA 1.426 57.542 56.100 0.027 0.000 0.963 298 R CB -0.226 30.070 30.300 -0.007 0.000 0.858 298 R HN 0.343 nan 8.270 nan 0.000 0.435 299 A N 0.763 123.611 122.820 0.046 0.000 2.015 299 A HA -0.066 4.277 4.320 0.038 0.000 0.219 299 A C 2.111 179.752 177.584 0.095 0.000 1.163 299 A CA 0.896 52.966 52.037 0.054 0.000 0.646 299 A CB -0.272 18.826 19.000 0.163 0.000 0.806 299 A HN 0.334 nan 8.150 nan 0.000 0.448 300 L N -1.128 120.159 121.223 0.107 0.000 2.131 300 L HA -0.085 4.277 4.340 0.038 0.000 0.206 300 L C 2.418 179.330 176.870 0.071 0.000 1.087 300 L CA 1.130 56.026 54.840 0.094 0.000 0.767 300 L CB -0.358 41.756 42.059 0.093 0.000 0.917 300 L HN 0.410 nan 8.230 nan 0.000 0.441 301 E N -0.044 120.190 120.200 0.058 0.000 2.274 301 E HA -0.168 4.205 4.350 0.038 0.000 0.194 301 E C 1.506 178.123 176.600 0.028 0.000 0.996 301 E CA 0.684 57.111 56.400 0.044 0.000 0.840 301 E CB 0.166 29.890 29.700 0.039 0.000 0.772 301 E HN 0.498 nan 8.360 nan 0.000 0.491 302 E N -0.496 119.715 120.200 0.018 0.000 2.479 302 E HA 0.067 4.440 4.350 0.038 0.000 0.193 302 E C 0.716 177.319 176.600 0.005 0.000 1.049 302 E CA 0.209 56.608 56.400 -0.001 0.000 0.870 302 E CB 0.701 30.384 29.700 -0.028 0.000 0.944 302 E HN 0.292 nan 8.360 nan 0.000 0.492 303 G N 2.218 111.034 108.800 0.027 0.000 2.198 303 G HA2 -0.351 3.632 3.960 0.038 0.000 0.260 303 G HA3 -0.351 3.632 3.960 0.038 0.000 0.260 303 G C 0.750 175.667 174.900 0.029 0.000 1.025 303 G CA 0.479 45.600 45.100 0.036 0.000 0.769 303 G HN 0.253 nan 8.290 nan 0.000 0.507 304 R N -1.131 119.386 120.500 0.029 0.000 2.246 304 R HA 0.202 4.565 4.340 0.038 0.000 0.199 304 R C 1.014 177.373 176.300 0.098 0.000 0.984 304 R CA 0.396 56.506 56.100 0.018 0.000 1.015 304 R CB 0.507 30.772 30.300 -0.058 0.000 0.930 304 R HN 0.354 nan 8.270 nan 0.000 0.475 305 V N 1.771 121.777 119.914 0.152 0.000 2.488 305 V HA 0.096 4.238 4.120 0.038 0.000 0.277 305 V C 1.132 177.294 176.094 0.113 0.000 1.046 305 V CA 0.188 62.609 62.300 0.201 0.000 0.986 305 V CB 1.419 33.360 31.823 0.196 0.000 0.989 305 V HN 0.233 nan 8.190 nan 0.000 0.475 306 R N 2.441 122.999 120.500 0.097 0.000 2.087 306 R HA 0.300 4.662 4.340 0.038 0.000 0.213 306 R C 0.061 176.460 176.300 0.164 0.000 1.137 306 R CA 0.431 56.575 56.100 0.073 0.000 1.022 306 R CB 0.470 30.725 30.300 -0.076 0.000 0.920 306 R HN 0.722 nan 8.270 nan 0.000 0.451 307 E N -0.141 120.217 120.200 0.262 0.000 2.366 307 E HA 0.398 4.771 4.350 0.038 0.000 0.278 307 E C -1.737 175.052 176.600 0.316 0.000 0.923 307 E CA -0.587 55.998 56.400 0.309 0.000 0.761 307 E CB 3.437 33.382 29.700 0.408 0.000 1.231 307 E HN -0.200 nan 8.360 nan 0.000 0.443 308 V N 2.942 123.027 119.914 0.284 0.000 2.638 308 V HA 0.656 4.799 4.120 0.038 0.000 0.306 308 V C -1.176 175.126 176.094 0.347 0.000 1.052 308 V CA -0.773 61.641 62.300 0.189 0.000 0.885 308 V CB 0.929 32.782 31.823 0.050 0.000 0.999 308 V HN 0.639 nan 8.190 nan 0.000 0.424 309 F N 1.506 121.513 119.950 0.095 0.000 2.686 309 F HA 0.966 5.515 4.527 0.036 0.000 0.311 309 F C 0.074 175.950 175.800 0.127 0.000 1.128 309 F CA -1.027 57.026 58.000 0.088 0.000 0.946 309 F CB 1.420 40.460 39.000 0.066 0.000 1.336 309 F HN 0.640 nan 8.300 nan 0.000 0.457 310 G N 0.021 109.009 108.800 0.313 0.000 2.441 310 G HA2 0.600 4.583 3.960 0.038 0.000 0.334 310 G HA3 0.600 4.583 3.960 0.038 0.000 0.334 310 G C -1.500 173.551 174.900 0.252 0.000 1.161 310 G CA -0.627 44.601 45.100 0.213 0.000 0.935 310 G HN 1.178 nan 8.290 nan 0.000 0.488 311 S N -0.605 115.219 115.700 0.205 0.000 2.541 311 S HA 0.918 5.410 4.470 0.038 0.000 0.280 311 S C -0.304 174.356 174.600 0.099 0.000 1.112 311 S CA -0.145 58.144 58.200 0.149 0.000 0.925 311 S CB 2.061 65.359 63.200 0.162 0.000 1.067 311 S HN 1.956 nan 8.310 nan 0.000 0.479 312 G N 0.632 109.466 108.800 0.056 0.000 2.489 312 G HA2 0.456 4.439 3.960 0.038 0.000 0.291 312 G HA3 0.456 4.439 3.960 0.038 0.000 0.291 312 G C 0.106 175.034 174.900 0.047 0.000 1.487 312 G CA -0.179 44.952 45.100 0.052 0.000 0.795 312 G HN 0.580 nan 8.290 nan 0.000 0.513 313 T N 0.986 115.592 114.554 0.088 0.000 2.708 313 T HA -0.049 4.324 4.350 0.038 0.000 0.266 313 T C 2.751 177.527 174.700 0.128 0.000 1.037 313 T CA 2.715 64.897 62.100 0.137 0.000 1.146 313 T CB -0.300 68.699 68.868 0.219 0.000 0.865 313 T HN 0.907 nan 8.240 nan 0.000 0.435 314 A N 1.110 123.966 122.820 0.061 0.000 1.897 314 A HA 0.346 4.688 4.320 0.038 0.000 0.215 314 A C 2.471 179.955 177.584 -0.166 0.000 1.181 314 A CA 1.524 53.474 52.037 -0.145 0.000 0.620 314 A CB -0.818 17.832 19.000 -0.583 0.000 0.821 314 A HN 0.493 nan 8.150 nan 0.000 0.443 315 A N -2.715 120.032 122.820 -0.122 0.000 2.178 315 A HA 0.251 4.593 4.320 0.038 0.000 0.211 315 A C 1.273 178.843 177.584 -0.024 0.000 1.157 315 A CA 1.096 53.083 52.037 -0.083 0.000 0.780 315 A CB -0.140 18.822 19.000 -0.063 0.000 0.828 315 A HN 0.453 nan 8.150 nan 0.000 0.476 316 Q N -2.037 117.760 119.800 -0.005 0.000 1.748 316 Q HA -0.226 4.137 4.340 0.038 0.000 0.350 316 Q C -0.164 175.831 176.000 -0.009 0.000 0.773 316 Q CA 1.921 57.721 55.803 -0.006 0.000 0.909 316 Q CB -1.591 27.151 28.738 0.007 0.000 3.006 316 Q HN 0.578 nan 8.270 nan 0.000 0.690 317 V N 0.835 120.740 119.914 -0.014 0.000 2.376 317 V HA 0.382 4.525 4.120 0.038 0.000 0.287 317 V C -0.154 175.946 176.094 0.010 0.000 1.015 317 V CA -0.574 61.722 62.300 -0.006 0.000 0.834 317 V CB 1.504 33.264 31.823 -0.105 0.000 1.001 317 V HN 0.652 nan 8.190 nan 0.000 0.428 318 C N 8.725 128.073 119.300 0.080 0.000 2.251 318 C HA 0.639 5.122 4.460 0.038 0.000 0.323 318 C C -2.377 172.679 174.990 0.110 0.000 1.241 318 C CA -1.954 57.103 59.018 0.065 0.000 1.601 318 C CB 0.726 28.499 27.740 0.055 0.000 2.251 318 C HN 0.709 nan 8.230 nan 0.000 0.488 319 P HA 0.252 nan 4.420 nan 0.000 0.271 319 P C -1.006 176.328 177.300 0.057 0.000 1.218 319 P CA -0.007 63.134 63.100 0.068 0.000 0.780 319 P CB 0.648 32.346 31.700 -0.003 0.000 0.901 320 V N 3.055 123.030 119.914 0.102 0.000 2.448 320 V HA 0.243 4.386 4.120 0.038 0.000 0.295 320 V C 1.035 177.208 176.094 0.131 0.000 1.025 320 V CA -0.127 62.234 62.300 0.102 0.000 0.859 320 V CB 0.911 32.794 31.823 0.100 0.000 0.988 320 V HN 0.781 nan 8.190 nan 0.000 0.431 321 H N 3.247 122.315 119.070 -0.004 0.000 2.874 321 H HA 0.515 5.097 4.556 0.042 0.000 0.264 321 H C 0.712 175.988 175.328 -0.088 0.000 1.007 321 H CA -0.601 55.410 56.048 -0.061 0.000 1.207 321 H CB 1.003 30.775 29.762 0.017 0.000 1.487 321 H HN 0.472 nan 8.280 nan 0.000 0.505 322 R N 1.044 121.589 120.500 0.074 0.000 2.604 322 R HA 0.479 4.842 4.340 0.038 0.000 0.270 322 R C -2.164 174.157 176.300 0.036 0.000 1.052 322 R CA -0.656 55.432 56.100 -0.019 0.000 0.902 322 R CB 2.137 32.364 30.300 -0.122 0.000 1.233 322 R HN 0.210 nan 8.270 nan 0.000 0.455 323 I N 4.514 125.103 120.570 0.032 0.000 2.466 323 I HA 0.282 4.475 4.170 0.038 0.000 0.289 323 I C -1.050 175.112 176.117 0.074 0.000 1.026 323 I CA -1.062 60.267 61.300 0.047 0.000 1.078 323 I CB 2.069 40.089 38.000 0.033 0.000 1.249 323 I HN 0.416 nan 8.210 nan 0.000 0.429 324 L N 8.465 129.734 121.223 0.077 0.000 2.272 324 L HA 0.380 4.742 4.340 0.038 0.000 0.284 324 L C -1.417 175.541 176.870 0.147 0.000 1.045 324 L CA -0.144 54.748 54.840 0.087 0.000 0.842 324 L CB 0.141 42.230 42.059 0.050 0.000 1.224 324 L HN 0.475 nan 8.230 nan 0.000 0.430 325 Y N 4.848 125.154 120.300 0.010 0.000 2.350 325 Y HA 0.344 4.916 4.550 0.037 0.000 0.338 325 Y C 0.400 176.310 175.900 0.017 0.000 0.961 325 Y CA -0.875 57.231 58.100 0.010 0.000 1.100 325 Y CB 0.912 39.386 38.460 0.023 0.000 1.179 325 Y HN 0.551 nan 8.280 nan 0.000 0.454 326 K N 6.017 126.140 120.400 -0.461 0.000 3.156 326 K HA -0.276 4.067 4.320 0.038 0.000 0.266 326 K C -0.632 175.862 176.600 -0.177 0.000 0.966 326 K CA 1.468 57.510 56.287 -0.407 0.000 0.719 326 K CB -1.057 31.073 32.500 -0.617 0.000 1.333 326 K HN 1.074 nan 8.250 nan 0.000 0.468 327 D N -1.261 119.082 120.400 -0.096 0.000 3.012 327 D HA -0.203 4.460 4.640 0.038 0.000 0.222 327 D C -0.161 176.127 176.300 -0.019 0.000 1.167 327 D CA 1.297 55.271 54.000 -0.043 0.000 0.854 327 D CB -0.464 40.310 40.800 -0.043 0.000 1.107 327 D HN 0.522 nan 8.370 nan 0.000 0.421 328 R N 0.313 120.811 120.500 -0.004 0.000 2.561 328 R HA 0.321 4.683 4.340 0.038 0.000 0.297 328 R C -0.128 176.207 176.300 0.058 0.000 0.969 328 R CA -0.750 55.367 56.100 0.028 0.000 0.879 328 R CB 1.325 31.649 30.300 0.039 0.000 1.178 328 R HN -0.104 nan 8.270 nan 0.000 0.445 329 N N 3.259 121.988 118.700 0.049 0.000 2.488 329 N HA 0.213 4.976 4.740 0.038 0.000 0.274 329 N C -0.780 174.774 175.510 0.074 0.000 1.111 329 N CA 0.129 53.212 53.050 0.054 0.000 0.974 329 N CB 1.107 39.616 38.487 0.036 0.000 1.089 329 N HN 0.365 nan 8.380 nan 0.000 0.465 330 L N 2.789 124.061 121.223 0.083 0.000 2.345 330 L HA 0.215 4.578 4.340 0.038 0.000 0.274 330 L C -0.075 176.845 176.870 0.083 0.000 0.999 330 L CA -0.825 54.070 54.840 0.091 0.000 0.849 330 L CB 0.957 43.071 42.059 0.092 0.000 1.220 330 L HN 0.495 nan 8.230 nan 0.000 0.422 331 H N 4.643 123.726 119.070 0.021 0.000 2.767 331 H HA 0.316 4.895 4.556 0.037 0.000 0.316 331 H C -0.515 174.839 175.328 0.045 0.000 1.059 331 H CA -0.141 55.915 56.048 0.012 0.000 1.461 331 H CB 0.718 30.482 29.762 0.004 0.000 1.475 331 H HN 0.284 nan 8.280 nan 0.000 0.531 332 I N 8.621 128.888 120.570 -0.505 0.000 2.328 332 I HA 0.168 4.360 4.170 0.038 0.000 0.287 332 I C -2.031 173.805 176.117 -0.468 0.000 1.012 332 I CA -2.846 58.280 61.300 -0.289 0.000 1.195 332 I CB 1.316 39.253 38.000 -0.105 0.000 1.350 332 I HN 0.665 nan 8.210 nan 0.000 0.464 333 P HA 0.043 nan 4.420 nan 0.000 0.261 333 P C 0.861 178.192 177.300 0.050 0.000 1.650 333 P CA 0.182 63.279 63.100 -0.004 0.000 0.846 333 P CB -0.158 31.610 31.700 0.114 0.000 1.758 334 T N 0.120 114.691 114.554 0.028 0.000 2.674 334 T HA -0.089 4.283 4.350 0.038 0.000 0.265 334 T C 1.770 176.520 174.700 0.082 0.000 1.039 334 T CA 1.360 63.509 62.100 0.081 0.000 1.150 334 T CB -0.266 68.656 68.868 0.091 0.000 0.864 334 T HN 0.109 nan 8.240 nan 0.000 0.427 335 M N 0.881 120.536 119.600 0.091 0.000 2.492 335 M HA 0.141 4.644 4.480 0.038 0.000 0.262 335 M C 1.655 178.008 176.300 0.090 0.000 1.090 335 M CA 0.976 56.326 55.300 0.084 0.000 1.110 335 M CB -0.991 31.667 32.600 0.097 0.000 1.407 335 M HN 0.182 nan 8.290 nan 0.000 0.470 336 E N 0.468 120.736 120.200 0.114 0.000 2.385 336 E HA -0.006 4.367 4.350 0.038 0.000 0.194 336 E C 0.646 177.292 176.600 0.076 0.000 1.013 336 E CA 0.457 56.918 56.400 0.102 0.000 0.866 336 E CB -0.171 29.611 29.700 0.136 0.000 0.832 336 E HN 0.526 nan 8.360 nan 0.000 0.500 337 N N -0.569 118.177 118.700 0.077 0.000 2.279 337 N HA 0.283 5.046 4.740 0.038 0.000 0.226 337 N C 0.388 175.933 175.510 0.059 0.000 1.126 337 N CA 0.293 53.383 53.050 0.068 0.000 0.846 337 N CB 1.292 39.829 38.487 0.083 0.000 1.050 337 N HN 0.195 nan 8.380 nan 0.000 0.502 338 G N 1.049 109.876 108.800 0.044 0.000 1.929 338 G HA2 -0.173 3.810 3.960 0.038 0.000 0.219 338 G HA3 -0.173 3.810 3.960 0.038 0.000 0.219 338 G C -2.301 172.607 174.900 0.013 0.000 2.200 338 G CA -0.723 44.391 45.100 0.023 0.000 1.552 338 G HN 0.187 nan 8.290 nan 0.000 0.498 339 P HA 0.333 nan 4.420 nan 0.000 0.274 339 P C 0.488 177.765 177.300 -0.039 0.000 1.470 339 P CA 0.245 63.343 63.100 -0.003 0.000 1.001 339 P CB 1.478 33.166 31.700 -0.021 0.000 1.332 340 E N 1.875 122.068 120.200 -0.012 0.000 2.065 340 E HA -0.237 4.136 4.350 0.038 0.000 0.201 340 E C 1.437 177.961 176.600 -0.128 0.000 1.016 340 E CA 1.232 57.608 56.400 -0.040 0.000 0.818 340 E CB -0.077 29.632 29.700 0.016 0.000 0.749 340 E HN 0.265 nan 8.360 nan 0.000 0.453 341 L N 0.717 121.826 121.223 -0.191 0.000 2.056 341 L HA -0.098 4.264 4.340 0.038 0.000 0.207 341 L C 2.139 178.761 176.870 -0.413 0.000 1.078 341 L CA 1.381 55.971 54.840 -0.416 0.000 0.749 341 L CB -0.308 41.323 42.059 -0.713 0.000 0.901 341 L HN 0.246 nan 8.230 nan 0.000 0.433 342 I N -1.026 119.318 120.570 -0.376 0.000 2.163 342 I HA -0.353 3.840 4.170 0.038 0.000 0.243 342 I C 2.329 178.353 176.117 -0.155 0.000 1.085 342 I CA 1.477 62.557 61.300 -0.367 0.000 1.347 342 I CB -0.347 37.423 38.000 -0.383 0.000 1.044 342 I HN 0.244 nan 8.210 nan 0.000 0.408 343 L N 0.027 121.175 121.223 -0.125 0.000 2.131 343 L HA -0.195 4.167 4.340 0.038 0.000 0.210 343 L C 2.739 179.580 176.870 -0.047 0.000 1.092 343 L CA 1.177 55.976 54.840 -0.069 0.000 0.759 343 L CB -0.535 41.486 42.059 -0.063 0.000 0.903 343 L HN 0.215 nan 8.230 nan 0.000 0.435 344 R N -0.140 120.305 120.500 -0.091 0.000 2.073 344 R HA -0.121 4.242 4.340 0.038 0.000 0.229 344 R C 2.369 178.732 176.300 0.105 0.000 1.120 344 R CA 1.303 57.355 56.100 -0.079 0.000 0.967 344 R CB -0.212 29.943 30.300 -0.242 0.000 0.862 344 R HN 0.212 nan 8.270 nan 0.000 0.436 345 F N 0.937 120.935 119.950 0.080 0.000 2.134 345 F HA -0.222 4.328 4.527 0.037 0.000 0.299 345 F C 2.641 178.448 175.800 0.013 0.000 1.097 345 F CA 1.083 59.130 58.000 0.079 0.000 1.264 345 F CB 0.009 38.964 39.000 -0.075 0.000 1.001 345 F HN 0.161 nan 8.300 nan 0.000 0.479 346 Q N 0.564 120.460 119.800 0.160 0.000 2.050 346 Q HA -0.249 4.114 4.340 0.038 0.000 0.202 346 Q C 2.184 178.225 176.000 0.067 0.000 0.980 346 Q CA 2.032 57.874 55.803 0.066 0.000 0.840 346 Q CB -0.241 28.507 28.738 0.017 0.000 0.898 346 Q HN 0.481 nan 8.270 nan 0.000 0.424 347 K N 0.472 120.912 120.400 0.067 0.000 2.097 347 K HA -0.132 4.211 4.320 0.038 0.000 0.205 347 K C 1.580 178.233 176.600 0.089 0.000 1.050 347 K CA 1.433 57.753 56.287 0.056 0.000 0.938 347 K CB -0.057 32.458 32.500 0.025 0.000 0.718 347 K HN 0.144 nan 8.250 nan 0.000 0.442 348 E N 0.991 121.280 120.200 0.148 0.000 2.107 348 E HA -0.052 4.321 4.350 0.038 0.000 0.191 348 E C 2.140 178.836 176.600 0.160 0.000 0.982 348 E CA 0.724 57.239 56.400 0.192 0.000 0.809 348 E CB -0.036 29.865 29.700 0.335 0.000 0.756 348 E HN 0.300 nan 8.360 nan 0.000 0.459 349 L N 0.886 122.184 121.223 0.125 0.000 2.056 349 L HA -0.176 4.187 4.340 0.038 0.000 0.207 349 L C 2.314 179.136 176.870 -0.079 0.000 1.078 349 L CA 1.197 56.039 54.840 0.004 0.000 0.749 349 L CB -0.141 41.865 42.059 -0.089 0.000 0.901 349 L HN 0.022 nan 8.230 nan 0.000 0.433 350 K N -0.203 120.198 120.400 0.002 0.000 2.148 350 K HA -0.179 4.164 4.320 0.038 0.000 0.204 350 K C 1.916 178.599 176.600 0.138 0.000 1.050 350 K CA 1.185 57.530 56.287 0.097 0.000 0.942 350 K CB -0.007 32.574 32.500 0.136 0.000 0.724 350 K HN 0.352 nan 8.250 nan 0.000 0.446 351 E N 0.587 120.843 120.200 0.093 0.000 2.106 351 E HA -0.125 4.248 4.350 0.038 0.000 0.192 351 E C 1.929 178.589 176.600 0.101 0.000 0.984 351 E CA 0.881 57.341 56.400 0.100 0.000 0.806 351 E CB 0.033 29.788 29.700 0.093 0.000 0.750 351 E HN 0.260 nan 8.360 nan 0.000 0.458 352 I N 0.861 121.483 120.570 0.087 0.000 2.277 352 I HA -0.254 3.939 4.170 0.038 0.000 0.243 352 I C 2.402 178.545 176.117 0.044 0.000 1.094 352 I CA 1.048 62.419 61.300 0.119 0.000 1.393 352 I CB -0.135 37.964 38.000 0.165 0.000 1.078 352 I HN 0.071 nan 8.210 nan 0.000 0.417 353 Q N -0.074 119.615 119.800 -0.184 0.000 2.050 353 Q HA -0.188 4.175 4.340 0.038 0.000 0.202 353 Q C 1.376 177.066 176.000 -0.517 0.000 0.980 353 Q CA 1.663 57.096 55.803 -0.617 0.000 0.840 353 Q CB -0.118 27.687 28.738 -1.555 0.000 0.898 353 Q HN 0.541 nan 8.270 nan 0.000 0.424 354 Y N -0.502 119.704 120.300 -0.156 0.000 2.470 354 Y HA 0.213 4.780 4.550 0.027 0.000 0.302 354 Y C 1.227 177.152 175.900 0.043 0.000 1.194 354 Y CA 0.220 58.318 58.100 -0.003 0.000 1.271 354 Y CB 0.393 38.856 38.460 0.006 0.000 1.092 354 Y HN 0.213 nan 8.280 nan 0.000 0.513 355 G N 0.680 109.564 108.800 0.140 0.000 2.225 355 G HA2 -0.325 3.658 3.960 0.038 0.000 0.267 355 G HA3 -0.325 3.658 3.960 0.038 0.000 0.267 355 G C 0.841 175.808 174.900 0.112 0.000 1.024 355 G CA 0.821 45.996 45.100 0.126 0.000 0.784 355 G HN 0.578 nan 8.290 nan 0.000 0.507 356 I N -1.187 119.450 120.570 0.113 0.000 2.617 356 I HA 0.146 4.339 4.170 0.038 0.000 0.256 356 I C 1.521 177.681 176.117 0.073 0.000 1.167 356 I CA 0.836 62.186 61.300 0.084 0.000 1.469 356 I CB 0.093 38.139 38.000 0.077 0.000 1.098 356 I HN 0.212 nan 8.210 nan 0.000 0.436 357 R N 1.137 121.689 120.500 0.088 0.000 2.538 357 R HA 0.623 4.986 4.340 0.038 0.000 0.292 357 R C -0.919 175.442 176.300 0.103 0.000 1.008 357 R CA -0.537 55.612 56.100 0.082 0.000 0.896 357 R CB 1.647 32.001 30.300 0.090 0.000 1.187 357 R HN 0.062 nan 8.270 nan 0.000 0.440 358 A N 3.126 125.989 122.820 0.071 0.000 2.401 358 A HA 0.316 4.659 4.320 0.038 0.000 0.259 358 A C -0.940 176.685 177.584 0.068 0.000 1.103 358 A CA 0.198 52.281 52.037 0.077 0.000 0.789 358 A CB 0.253 19.276 19.000 0.038 0.000 1.035 358 A HN 0.880 nan 8.150 nan 0.000 0.491 359 H N -0.339 118.755 119.070 0.040 0.000 2.980 359 H HA 0.331 4.911 4.556 0.039 0.000 0.367 359 H C 0.580 175.950 175.328 0.069 0.000 1.206 359 H CA -0.406 55.639 56.048 -0.005 0.000 1.126 359 H CB 1.690 31.436 29.762 -0.027 0.000 1.838 359 H HN 0.773 nan 8.280 nan 0.000 0.552 360 E N 2.090 122.410 120.200 0.200 0.000 2.347 360 E HA -0.115 4.258 4.350 0.038 0.000 0.196 360 E C 0.637 177.520 176.600 0.471 0.000 1.008 360 E CA 0.614 57.154 56.400 0.234 0.000 0.852 360 E CB 0.219 29.977 29.700 0.096 0.000 0.783 360 E HN 0.592 nan 8.360 nan 0.000 0.505 361 W N 0.178 121.660 121.300 0.303 0.000 2.519 361 W HA 0.038 4.721 4.660 0.037 0.000 0.266 361 W C 0.511 177.143 176.519 0.189 0.000 1.253 361 W CA 0.130 57.560 57.345 0.141 0.000 1.274 361 W CB -0.155 29.211 29.460 -0.155 0.000 1.114 361 W HN 0.043 nan 8.180 nan 0.000 0.596 362 M N 0.069 119.951 119.600 0.472 0.000 2.233 362 M HA 0.162 4.665 4.480 0.038 0.000 0.355 362 M C -0.830 175.705 176.300 0.391 0.000 1.191 362 M CA -1.111 54.409 55.300 0.367 0.000 1.101 362 M CB 0.162 32.943 32.600 0.300 0.000 1.592 362 M HN -0.181 nan 8.290 nan 0.000 0.461 363 F N 5.804 125.799 119.950 0.076 0.000 2.375 363 F HA 0.570 5.118 4.527 0.036 0.000 0.361 363 F C -2.393 173.410 175.800 0.006 0.000 1.117 363 F CA -2.425 55.556 58.000 -0.031 0.000 1.037 363 F CB 1.221 39.962 39.000 -0.432 0.000 1.192 363 F HN 0.337 nan 8.300 nan 0.000 0.452 364 P HA 0.182 nan 4.420 nan 0.000 0.276 364 P C -0.688 176.306 177.300 -0.509 0.000 1.230 364 P CA -0.046 62.869 63.100 -0.307 0.000 0.776 364 P CB 1.260 32.844 31.700 -0.194 0.000 0.888 365 V N 0.000 119.772 119.914 -0.236 0.000 2.409 365 V HA 0.000 4.143 4.120 0.038 0.000 0.244 365 V CA 0.000 62.201 62.300 -0.166 0.000 1.235 365 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556