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 2pbi_1_D DATA FIRST_RESID 0 DATA SEQUENCE GMATDGLHEN ETLASLKSEA ESLKGKLEEE RAKLHDVELH QVAERVEALG DATA SEQUENCE QFVMKTRRTL KGHGNKVLCM DWCKDKRRIV SSSQDGKVIV WDSFTTNKEH DATA SEQUENCE AVTMPCTWVM ACAYAPSGCA IACGGLDNKC SVYPLTFDKN ENMAAKKKSV DATA SEQUENCE AMHTNYLSAC SFTNSDMQIL TASGDGTCAL WDVESGQLLQ SFHGHGADVL DATA SEQUENCE CLDLAPSETG NTFVSGGCDK KAMVWDMRSG QCVQAFETHE SDVNSVRYYP DATA SEQUENCE SGDAFASGSD DATCRLYDLR ADREVAIYSK ESIIFGASSV DFSLSGRLLF DATA SEQUENCE AGYNDYTINV WDVLKGSRVS ILFGHENRVS TLRVSPDGTA FCSGSWDHTL DATA SEQUENCE RVWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.898 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 1 M N 0.466 120.066 119.600 -0.001 0.000 2.227 1 M HA 0.739 5.218 4.480 -0.001 0.000 0.226 1 M C 0.907 177.212 176.300 0.009 0.000 1.423 1 M CA 1.218 56.520 55.300 0.003 0.000 1.055 1 M CB 0.964 33.566 32.600 0.004 0.000 1.572 1 M HN 0.627 nan 8.290 nan 0.000 0.567 2 A N 0.503 123.329 122.820 0.010 0.000 2.354 2 A HA 0.487 4.806 4.320 -0.001 0.000 0.269 2 A C 0.728 178.323 177.584 0.018 0.000 1.109 2 A CA 0.245 52.294 52.037 0.020 0.000 0.800 2 A CB -0.135 18.875 19.000 0.018 0.000 1.045 2 A HN 0.600 nan 8.150 nan 0.000 0.489 3 T N -0.848 113.734 114.554 0.047 0.000 3.129 3 T HA 0.152 4.501 4.350 -0.001 0.000 0.267 3 T C -0.206 174.538 174.700 0.074 0.000 1.018 3 T CA -0.280 61.834 62.100 0.024 0.000 0.903 3 T CB -0.368 68.516 68.868 0.026 0.000 1.067 3 T HN 0.561 nan 8.240 nan 0.000 0.549 4 D N 2.426 122.884 120.400 0.097 0.000 2.533 4 D HA 0.328 4.967 4.640 -0.001 0.000 0.236 4 D C 1.545 177.889 176.300 0.074 0.000 1.137 4 D CA 1.717 55.781 54.000 0.107 0.000 0.867 4 D CB 0.318 41.153 40.800 0.057 0.000 1.170 4 D HN 0.524 nan 8.370 nan 0.000 0.474 5 G N 1.772 110.638 108.800 0.111 0.000 2.148 5 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 5 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 5 G C 0.595 175.504 174.900 0.015 0.000 0.981 5 G CA -0.145 44.991 45.100 0.059 0.000 0.670 5 G HN 0.431 nan 8.290 nan 0.000 0.528 6 L N 0.400 121.596 121.223 -0.045 0.000 2.857 6 L HA 0.401 4.741 4.340 -0.001 0.000 0.249 6 L C 1.542 178.253 176.870 -0.265 0.000 1.172 6 L CA 0.064 54.795 54.840 -0.182 0.000 0.980 6 L CB -0.010 41.895 42.059 -0.257 0.000 1.299 6 L HN 0.402 nan 8.230 nan 0.000 0.535 7 H N -0.832 118.235 119.070 -0.005 0.000 2.586 7 H HA 0.314 4.870 4.556 -0.001 0.000 0.273 7 H C -0.163 175.162 175.328 -0.004 0.000 0.997 7 H CA 0.011 56.057 56.048 -0.004 0.000 1.177 7 H CB 0.815 30.575 29.762 -0.004 0.000 1.471 7 H HN 0.349 nan 8.280 nan 0.000 0.538 8 E N 1.495 121.741 120.200 0.077 0.000 2.204 8 E HA 0.151 4.501 4.350 -0.001 0.000 0.276 8 E C -0.093 176.519 176.600 0.020 0.000 0.974 8 E CA -0.783 55.644 56.400 0.046 0.000 0.815 8 E CB 1.089 30.810 29.700 0.035 0.000 1.119 8 E HN 0.109 nan 8.360 nan 0.000 0.393 9 N N 2.062 120.772 118.700 0.017 0.000 2.479 9 N HA -0.026 4.714 4.740 -0.001 0.000 0.257 9 N C -0.231 175.281 175.510 0.003 0.000 1.232 9 N CA 0.093 53.147 53.050 0.007 0.000 0.920 9 N CB 0.523 39.014 38.487 0.008 0.000 1.105 9 N HN 0.527 nan 8.380 nan 0.000 0.444 10 E N 0.076 120.275 120.200 -0.002 0.000 2.414 10 E HA 0.066 4.416 4.350 -0.001 0.000 0.263 10 E C -0.311 176.288 176.600 -0.002 0.000 1.000 10 E CA 0.099 56.496 56.400 -0.004 0.000 0.914 10 E CB 0.483 30.178 29.700 -0.007 0.000 0.948 10 E HN 0.609 nan 8.360 nan 0.000 0.444 11 T N 1.236 115.789 114.554 -0.002 0.000 2.906 11 T HA 0.194 4.543 4.350 -0.001 0.000 0.295 11 T C 0.610 175.309 174.700 -0.002 0.000 1.061 11 T CA -0.970 61.130 62.100 -0.001 0.000 1.000 11 T CB 1.220 70.088 68.868 0.001 0.000 1.103 11 T HN 0.390 nan 8.240 nan 0.000 0.486 12 L N 2.047 123.269 121.223 -0.001 0.000 2.079 12 L HA 0.098 4.437 4.340 -0.001 0.000 0.210 12 L C 2.655 179.524 176.870 -0.001 0.000 1.081 12 L CA 2.604 57.444 54.840 -0.001 0.000 0.752 12 L CB -1.368 40.691 42.059 0.000 0.000 0.896 12 L HN 0.956 nan 8.230 nan 0.000 0.433 13 A N -0.916 121.903 122.820 -0.001 0.000 1.902 13 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 13 A C 2.502 180.084 177.584 -0.002 0.000 1.181 13 A CA 2.166 54.203 52.037 -0.001 0.000 0.623 13 A CB -1.138 17.862 19.000 0.000 0.000 0.818 13 A HN 0.669 nan 8.150 nan 0.000 0.443 14 S N -0.052 115.647 115.700 -0.002 0.000 2.383 14 S HA -0.067 4.403 4.470 -0.001 0.000 0.227 14 S C 1.908 176.504 174.600 -0.006 0.000 1.026 14 S CA 1.355 59.553 58.200 -0.003 0.000 0.981 14 S CB -0.725 62.473 63.200 -0.002 0.000 0.818 14 S HN 0.430 nan 8.310 nan 0.000 0.472 15 L N 0.975 122.194 121.223 -0.006 0.000 2.046 15 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 15 L C 2.853 179.718 176.870 -0.009 0.000 1.077 15 L CA 1.501 56.337 54.840 -0.008 0.000 0.747 15 L CB -0.448 41.606 42.059 -0.008 0.000 0.896 15 L HN 0.319 nan 8.230 nan 0.000 0.432 16 K N -0.625 119.771 120.400 -0.006 0.000 2.026 16 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 16 K C 2.404 178.999 176.600 -0.008 0.000 1.048 16 K CA 1.619 57.902 56.287 -0.007 0.000 0.929 16 K CB -0.292 32.205 32.500 -0.004 0.000 0.713 16 K HN 0.122 nan 8.250 nan 0.000 0.439 17 S N 1.129 116.825 115.700 -0.007 0.000 2.370 17 S HA -0.241 4.229 4.470 -0.001 0.000 0.226 17 S C 2.009 176.603 174.600 -0.010 0.000 1.033 17 S CA 1.714 59.910 58.200 -0.008 0.000 1.011 17 S CB -0.116 63.080 63.200 -0.006 0.000 0.852 17 S HN 0.355 nan 8.310 nan 0.000 0.457 18 E N 0.192 120.385 120.200 -0.011 0.000 2.072 18 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 18 E C 2.155 178.745 176.600 -0.017 0.000 0.985 18 E CA 0.980 57.371 56.400 -0.014 0.000 0.801 18 E CB -0.440 29.252 29.700 -0.014 0.000 0.750 18 E HN 0.619 nan 8.360 nan 0.000 0.452 19 A N 0.835 123.645 122.820 -0.018 0.000 1.902 19 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 19 A C 1.990 179.560 177.584 -0.023 0.000 1.181 19 A CA 1.741 53.765 52.037 -0.022 0.000 0.623 19 A CB -0.514 18.473 19.000 -0.021 0.000 0.818 19 A HN 0.204 nan 8.150 nan 0.000 0.443 20 E N 0.243 120.432 120.200 -0.018 0.000 2.077 20 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 20 E C 2.386 178.975 176.600 -0.018 0.000 0.989 20 E CA 1.376 57.766 56.400 -0.017 0.000 0.800 20 E CB -0.345 29.347 29.700 -0.012 0.000 0.746 20 E HN 0.565 nan 8.360 nan 0.000 0.452 21 S N 0.229 115.919 115.700 -0.017 0.000 2.356 21 S HA -0.113 4.357 4.470 -0.001 0.000 0.223 21 S C 1.959 176.547 174.600 -0.021 0.000 1.032 21 S CA 0.907 59.097 58.200 -0.017 0.000 1.005 21 S CB -0.271 62.919 63.200 -0.015 0.000 0.867 21 S HN 0.174 nan 8.310 nan 0.000 0.449 22 L N 1.269 122.478 121.223 -0.024 0.000 2.056 22 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 22 L C 2.569 179.418 176.870 -0.035 0.000 1.078 22 L CA 1.237 56.060 54.840 -0.030 0.000 0.749 22 L CB -0.428 41.612 42.059 -0.032 0.000 0.901 22 L HN 0.257 nan 8.230 nan 0.000 0.433 23 K N 0.265 120.644 120.400 -0.035 0.000 2.032 23 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 23 K C 2.046 178.627 176.600 -0.032 0.000 1.048 23 K CA 1.599 57.863 56.287 -0.038 0.000 0.927 23 K CB -0.360 32.119 32.500 -0.035 0.000 0.712 23 K HN 0.349 nan 8.250 nan 0.000 0.441 24 G N 1.118 109.903 108.800 -0.025 0.000 2.422 24 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 24 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 24 G C 1.474 176.359 174.900 -0.024 0.000 1.146 24 G CA 0.899 45.986 45.100 -0.021 0.000 0.769 24 G HN 0.325 nan 8.290 nan 0.000 0.547 25 K N -0.454 119.930 120.400 -0.027 0.000 2.057 25 K HA 0.006 4.326 4.320 -0.001 0.000 0.206 25 K C 2.387 178.967 176.600 -0.035 0.000 1.050 25 K CA 0.873 57.142 56.287 -0.029 0.000 0.935 25 K CB -0.253 32.230 32.500 -0.028 0.000 0.715 25 K HN 0.220 nan 8.250 nan 0.000 0.439 26 L N 2.128 123.328 121.223 -0.038 0.000 1.989 26 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 26 L C 1.814 178.661 176.870 -0.038 0.000 1.071 26 L CA 1.893 56.707 54.840 -0.044 0.000 0.749 26 L CB -0.531 41.496 42.059 -0.054 0.000 0.890 26 L HN 0.246 nan 8.230 nan 0.000 0.431 27 E N -0.702 119.482 120.200 -0.028 0.000 2.070 27 E HA -0.319 4.031 4.350 -0.001 0.000 0.197 27 E C 2.104 178.690 176.600 -0.024 0.000 1.004 27 E CA 1.645 58.038 56.400 -0.012 0.000 0.805 27 E CB -0.229 29.467 29.700 -0.006 0.000 0.744 27 E HN 0.637 nan 8.360 nan 0.000 0.451 28 E N 0.492 120.673 120.200 -0.031 0.000 2.051 28 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 28 E C 1.948 178.511 176.600 -0.063 0.000 0.991 28 E CA 0.997 57.373 56.400 -0.039 0.000 0.799 28 E CB 0.192 29.872 29.700 -0.032 0.000 0.748 28 E HN 0.150 nan 8.360 nan 0.000 0.449 29 E N 0.259 120.420 120.200 -0.065 0.000 2.107 29 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 29 E C 2.143 178.664 176.600 -0.131 0.000 0.982 29 E CA 0.585 56.937 56.400 -0.080 0.000 0.809 29 E CB -0.100 29.564 29.700 -0.060 0.000 0.756 29 E HN 0.179 nan 8.360 nan 0.000 0.459 30 R N 0.572 120.984 120.500 -0.147 0.000 2.090 30 R HA 0.060 4.400 4.340 -0.001 0.000 0.228 30 R C 2.157 178.054 176.300 -0.672 0.000 1.110 30 R CA 0.993 56.928 56.100 -0.275 0.000 0.973 30 R CB -0.769 29.490 30.300 -0.069 0.000 0.869 30 R HN 0.126 nan 8.270 nan 0.000 0.440 31 A N 1.836 124.436 122.820 -0.367 0.000 2.019 31 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 31 A C 1.855 179.291 177.584 -0.246 0.000 1.164 31 A CA 1.204 53.078 52.037 -0.272 0.000 0.644 31 A CB -0.200 18.765 19.000 -0.058 0.000 0.805 31 A HN 0.106 nan 8.150 nan 0.000 0.449 32 K N -0.669 119.604 120.400 -0.210 0.000 2.280 32 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 32 K C 1.017 177.539 176.600 -0.130 0.000 1.047 32 K CA 0.904 57.113 56.287 -0.131 0.000 0.942 32 K CB -0.266 32.175 32.500 -0.099 0.000 0.739 32 K HN 0.490 nan 8.250 nan 0.000 0.457 33 L N 0.171 121.263 121.223 -0.219 0.000 2.693 33 L HA 0.075 4.415 4.340 -0.001 0.000 0.235 33 L C 0.173 177.029 176.870 -0.023 0.000 1.127 33 L CA 0.117 54.883 54.840 -0.123 0.000 0.914 33 L CB -0.027 41.971 42.059 -0.100 0.000 1.193 33 L HN 0.025 nan 8.230 nan 0.000 0.502 34 H N 0.981 120.038 119.070 -0.021 0.000 3.045 34 H HA 0.098 4.653 4.556 -0.001 0.000 0.254 34 H C 0.538 175.843 175.328 -0.039 0.000 1.747 34 H CA -0.324 55.705 56.048 -0.031 0.000 1.444 34 H CB -0.275 29.470 29.762 -0.029 0.000 1.778 34 H HN 0.298 nan 8.280 nan 0.000 0.544 35 D N 0.425 120.867 120.400 0.069 0.000 2.346 35 D HA 0.021 4.660 4.640 -0.001 0.000 0.206 35 D C 0.628 176.920 176.300 -0.013 0.000 1.001 35 D CA 0.090 54.100 54.000 0.017 0.000 0.871 35 D CB 0.694 41.496 40.800 0.004 0.000 0.943 35 D HN 0.240 nan 8.370 nan 0.000 0.518 36 V N -0.217 119.676 119.914 -0.034 0.000 3.178 36 V HA 0.319 4.439 4.120 -0.001 0.000 0.302 36 V C -1.652 174.355 176.094 -0.144 0.000 1.262 36 V CA -0.812 61.437 62.300 -0.086 0.000 1.030 36 V CB 2.545 34.321 31.823 -0.078 0.000 1.074 36 V HN -0.106 nan 8.190 nan 0.000 0.438 37 E N 2.067 122.118 120.200 -0.247 0.000 2.227 37 E HA 0.312 4.662 4.350 -0.001 0.000 0.268 37 E C 0.447 176.844 176.600 -0.338 0.000 0.990 37 E CA -0.525 55.665 56.400 -0.349 0.000 0.856 37 E CB 1.945 31.300 29.700 -0.575 0.000 1.159 37 E HN 0.648 nan 8.360 nan 0.000 0.401 38 L N 3.045 124.110 121.223 -0.262 0.000 2.079 38 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 38 L C 2.300 179.097 176.870 -0.121 0.000 1.081 38 L CA 1.984 56.722 54.840 -0.171 0.000 0.752 38 L CB -0.677 41.296 42.059 -0.144 0.000 0.896 38 L HN 0.655 nan 8.230 nan 0.000 0.433 39 H N -1.632 117.395 119.070 -0.071 0.000 2.456 39 H HA -0.143 4.413 4.556 -0.001 0.000 0.296 39 H C 1.613 176.920 175.328 -0.035 0.000 1.079 39 H CA 1.358 57.377 56.048 -0.049 0.000 1.322 39 H CB -0.158 29.571 29.762 -0.055 0.000 1.388 39 H HN 0.570 nan 8.280 nan 0.000 0.538 40 Q N 0.854 120.534 119.800 -0.201 0.000 2.089 40 Q HA -0.003 4.337 4.340 -0.001 0.000 0.195 40 Q C 2.802 178.776 176.000 -0.043 0.000 0.963 40 Q CA 1.124 56.886 55.803 -0.070 0.000 0.834 40 Q CB 0.265 28.912 28.738 -0.151 0.000 0.906 40 Q HN 0.258 nan 8.270 nan 0.000 0.452 41 V N 1.076 120.945 119.914 -0.076 0.000 2.490 41 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 41 V C 1.865 177.948 176.094 -0.017 0.000 1.061 41 V CA 1.790 64.062 62.300 -0.046 0.000 1.064 41 V CB -0.598 31.189 31.823 -0.061 0.000 0.670 41 V HN 0.353 nan 8.190 nan 0.000 0.461 42 A N 0.207 123.023 122.820 -0.007 0.000 2.379 42 A HA 0.084 4.404 4.320 -0.001 0.000 0.236 42 A C 1.974 179.576 177.584 0.030 0.000 1.272 42 A CA 0.479 52.525 52.037 0.015 0.000 0.886 42 A CB -0.374 18.639 19.000 0.021 0.000 0.962 42 A HN 0.728 nan 8.150 nan 0.000 0.504 43 E N 0.607 120.826 120.200 0.033 0.000 2.130 43 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 43 E C 1.505 178.122 176.600 0.029 0.000 0.998 43 E CA 1.295 57.719 56.400 0.039 0.000 0.806 43 E CB -0.313 29.412 29.700 0.042 0.000 0.738 43 E HN 0.591 nan 8.360 nan 0.000 0.459 44 R N 0.877 121.391 120.500 0.024 0.000 2.317 44 R HA 0.175 4.515 4.340 -0.001 0.000 0.208 44 R C -0.069 176.246 176.300 0.025 0.000 0.914 44 R CA -0.105 56.008 56.100 0.022 0.000 1.060 44 R CB 0.615 30.926 30.300 0.018 0.000 1.015 44 R HN 0.006 nan 8.270 nan 0.000 0.498 45 V N 2.198 122.129 119.914 0.029 0.000 2.508 45 V HA -0.005 4.115 4.120 -0.001 0.000 0.281 45 V C 0.594 176.709 176.094 0.035 0.000 1.041 45 V CA -0.201 62.120 62.300 0.034 0.000 1.016 45 V CB 1.060 32.906 31.823 0.038 0.000 0.984 45 V HN 0.202 nan 8.190 nan 0.000 0.478 46 E N 3.290 123.512 120.200 0.036 0.000 2.376 46 E HA 0.381 4.731 4.350 -0.001 0.000 0.266 46 E C 0.400 177.025 176.600 0.040 0.000 1.009 46 E CA -0.291 56.131 56.400 0.036 0.000 0.902 46 E CB 0.803 30.526 29.700 0.039 0.000 0.972 46 E HN 0.890 nan 8.360 nan 0.000 0.439 47 A N 4.627 127.469 122.820 0.036 0.000 2.466 47 A HA 0.162 4.481 4.320 -0.001 0.000 0.238 47 A C -0.079 177.533 177.584 0.048 0.000 1.074 47 A CA -0.159 51.898 52.037 0.034 0.000 0.774 47 A CB 0.244 19.260 19.000 0.026 0.000 1.015 47 A HN 0.678 nan 8.150 nan 0.000 0.498 48 L N 2.013 123.265 121.223 0.049 0.000 2.371 48 L HA 0.429 4.769 4.340 -0.001 0.000 0.272 48 L C 1.362 178.305 176.870 0.121 0.000 1.124 48 L CA -0.394 54.506 54.840 0.101 0.000 0.816 48 L CB 0.670 42.783 42.059 0.090 0.000 1.129 48 L HN 0.908 nan 8.230 nan 0.000 0.448 49 G N 1.713 110.604 108.800 0.153 0.000 2.631 49 G HA2 0.130 4.090 3.960 -0.001 0.000 0.271 49 G HA3 0.130 4.090 3.960 -0.001 0.000 0.271 49 G C -0.296 174.725 174.900 0.202 0.000 1.302 49 G CA -0.514 44.663 45.100 0.128 0.000 1.002 49 G HN 0.650 nan 8.290 nan 0.000 0.519 50 Q N -1.051 118.830 119.800 0.135 0.000 2.349 50 Q HA 0.166 4.505 4.340 -0.001 0.000 0.287 50 Q C -1.148 174.977 176.000 0.209 0.000 1.044 50 Q CA 0.619 56.514 55.803 0.154 0.000 0.918 50 Q CB 0.626 29.411 28.738 0.079 0.000 1.242 50 Q HN 0.303 nan 8.270 nan 0.000 0.405 51 F N 1.096 121.051 119.950 0.008 0.000 2.458 51 F HA 0.336 4.863 4.527 -0.000 0.000 0.336 51 F C 0.035 175.863 175.800 0.046 0.000 1.114 51 F CA -0.903 57.114 58.000 0.027 0.000 0.987 51 F CB 1.706 40.711 39.000 0.007 0.000 1.130 51 F HN 0.293 nan 8.300 nan 0.000 0.458 52 V N 2.375 122.351 119.914 0.104 0.000 2.405 52 V HA 0.454 4.574 4.120 -0.001 0.000 0.253 52 V C -0.372 175.811 176.094 0.148 0.000 0.963 52 V CA -0.635 61.735 62.300 0.117 0.000 1.003 52 V CB -0.087 31.772 31.823 0.060 0.000 1.251 52 V HN 0.692 nan 8.190 nan 0.000 0.520 53 M N 2.262 122.009 119.600 0.246 0.000 2.235 53 M HA 0.563 5.042 4.480 -0.001 0.000 0.351 53 M C -0.082 176.431 176.300 0.355 0.000 1.178 53 M CA 0.290 55.774 55.300 0.308 0.000 1.143 53 M CB 1.430 34.296 32.600 0.443 0.000 1.530 53 M HN 0.446 nan 8.290 nan 0.000 0.461 54 K N 0.652 121.240 120.400 0.313 0.000 2.435 54 K HA 0.419 4.739 4.320 -0.001 0.000 0.251 54 K C -0.896 175.738 176.600 0.057 0.000 0.954 54 K CA -0.819 55.605 56.287 0.227 0.000 0.820 54 K CB 2.221 34.770 32.500 0.081 0.000 1.292 54 K HN 0.510 nan 8.250 nan 0.000 0.436 55 T N 2.783 117.132 114.554 -0.341 0.000 2.817 55 T HA 0.067 4.417 4.350 -0.001 0.000 0.295 55 T C 0.976 175.437 174.700 -0.398 0.000 0.958 55 T CA 0.005 61.638 62.100 -0.778 0.000 1.157 55 T CB 0.325 68.570 68.868 -1.038 0.000 0.898 55 T HN 0.328 nan 8.240 nan 0.000 0.536 56 R N 2.317 122.611 120.500 -0.344 0.000 2.225 56 R HA 0.216 4.556 4.340 -0.001 0.000 0.194 56 R C 0.391 176.552 176.300 -0.231 0.000 0.957 56 R CA 0.270 56.243 56.100 -0.212 0.000 1.042 56 R CB 0.405 30.634 30.300 -0.118 0.000 1.004 56 R HN 0.378 nan 8.270 nan 0.000 0.509 57 R N 0.492 120.821 120.500 -0.286 0.000 2.673 57 R HA 0.414 4.754 4.340 -0.001 0.000 0.281 57 R C -0.925 175.180 176.300 -0.324 0.000 0.991 57 R CA -0.389 55.551 56.100 -0.266 0.000 0.896 57 R CB 2.117 32.283 30.300 -0.223 0.000 1.201 57 R HN -0.181 nan 8.270 nan 0.000 0.457 58 T N 3.255 117.642 114.554 -0.278 0.000 2.809 58 T HA 0.464 4.814 4.350 -0.001 0.000 0.284 58 T C 0.085 174.627 174.700 -0.264 0.000 0.992 58 T CA -0.600 61.337 62.100 -0.272 0.000 0.957 58 T CB 1.023 69.758 68.868 -0.223 0.000 0.942 58 T HN 0.226 nan 8.240 nan 0.000 0.439 59 L N 4.178 125.176 121.223 -0.375 0.000 2.255 59 L HA 0.485 4.825 4.340 -0.001 0.000 0.289 59 L C 0.237 176.928 176.870 -0.297 0.000 1.046 59 L CA -0.607 53.873 54.840 -0.599 0.000 0.816 59 L CB 0.452 41.661 42.059 -1.417 0.000 1.197 59 L HN 0.384 nan 8.230 nan 0.000 0.427 60 K N 2.100 122.499 120.400 -0.001 0.000 2.221 60 K HA 0.741 5.061 4.320 -0.001 0.000 0.258 60 K C 0.557 177.351 176.600 0.323 0.000 0.944 60 K CA -0.338 56.040 56.287 0.152 0.000 0.823 60 K CB 2.259 34.803 32.500 0.073 0.000 1.113 60 K HN 0.706 nan 8.250 nan 0.000 0.431 61 G N 1.091 110.056 108.800 0.275 0.000 3.751 61 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.216 61 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.216 61 G C -0.345 174.553 174.900 -0.003 0.000 0.911 61 G CA -0.489 44.670 45.100 0.098 0.000 0.869 61 G HN 0.541 nan 8.290 nan 0.000 0.462 62 H N 0.828 119.992 119.070 0.157 0.000 2.815 62 H HA 0.376 4.932 4.556 -0.001 0.000 0.350 62 H C 1.491 176.787 175.328 -0.053 0.000 1.080 62 H CA 1.187 57.253 56.048 0.029 0.000 1.433 62 H CB 1.640 31.434 29.762 0.053 0.000 1.432 62 H HN 0.233 nan 8.280 nan 0.000 0.592 63 G N 2.234 111.024 108.800 -0.018 0.000 3.088 63 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.217 63 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.217 63 G C 0.606 175.230 174.900 -0.460 0.000 1.159 63 G CA 0.071 45.089 45.100 -0.137 0.000 0.760 63 G HN 0.591 nan 8.290 nan 0.000 0.550 64 N N -1.321 116.981 118.700 -0.664 0.000 3.344 64 N HA 0.284 5.024 4.740 -0.001 0.000 0.296 64 N C -0.938 174.124 175.510 -0.747 0.000 1.571 64 N CA -0.944 51.508 53.050 -0.996 0.000 0.844 64 N CB 1.083 39.219 38.487 -0.584 0.000 1.718 64 N HN -0.153 nan 8.380 nan 0.000 0.589 65 K N 0.771 120.854 120.400 -0.528 0.000 2.530 65 K HA 0.035 4.355 4.320 -0.001 0.000 0.280 65 K C -0.747 175.684 176.600 -0.281 0.000 1.004 65 K CA 0.126 56.230 56.287 -0.306 0.000 1.071 65 K CB 0.176 32.286 32.500 -0.651 0.000 0.876 65 K HN 0.146 nan 8.250 nan 0.000 0.487 66 V N 5.588 125.438 119.914 -0.106 0.000 2.555 66 V HA 0.003 4.123 4.120 -0.001 0.000 0.286 66 V C 1.248 177.341 176.094 -0.003 0.000 1.044 66 V CA 0.107 62.313 62.300 -0.155 0.000 1.026 66 V CB 0.745 32.529 31.823 -0.066 0.000 0.981 66 V HN 0.692 nan 8.190 nan 0.000 0.480 67 L N 3.357 124.557 121.223 -0.038 0.000 2.609 67 L HA 0.376 4.715 4.340 -0.001 0.000 0.230 67 L C 0.599 177.528 176.870 0.098 0.000 1.064 67 L CA 0.509 55.402 54.840 0.087 0.000 0.873 67 L CB 0.839 42.936 42.059 0.065 0.000 1.139 67 L HN 0.699 nan 8.230 nan 0.000 0.490 68 C N 0.859 120.193 119.300 0.057 0.000 3.284 68 C HA 0.667 5.127 4.460 -0.001 0.000 0.338 68 C C -1.325 173.714 174.990 0.082 0.000 1.237 68 C CA -0.811 58.256 59.018 0.083 0.000 1.276 68 C CB 1.609 29.405 27.740 0.095 0.000 1.601 68 C HN 0.308 nan 8.230 nan 0.000 0.494 69 M N 3.238 122.896 119.600 0.096 0.000 2.569 69 M HA 0.901 5.381 4.480 -0.001 0.000 0.279 69 M C -1.591 174.778 176.300 0.114 0.000 1.253 69 M CA -0.106 55.247 55.300 0.089 0.000 0.867 69 M CB 1.651 34.262 32.600 0.019 0.000 1.727 69 M HN 0.546 nan 8.290 nan 0.000 0.467 70 D N 0.302 120.779 120.400 0.128 0.000 2.837 70 D HA 0.518 5.158 4.640 -0.001 0.000 0.220 70 D C -2.128 174.297 176.300 0.209 0.000 1.236 70 D CA 0.090 54.218 54.000 0.214 0.000 0.838 70 D CB 1.478 42.456 40.800 0.296 0.000 1.647 70 D HN 0.690 nan 8.370 nan 0.000 0.486 71 W N 2.623 124.024 121.300 0.168 0.000 2.261 71 W HA 0.340 5.000 4.660 -0.001 0.000 0.323 71 W C 0.813 177.266 176.519 -0.110 0.000 1.243 71 W CA -0.553 56.828 57.345 0.060 0.000 1.210 71 W CB 0.777 30.259 29.460 0.035 0.000 1.149 71 W HN 0.295 nan 8.180 nan 0.000 0.562 72 C N 4.906 124.082 119.300 -0.206 0.000 2.644 72 C HA 0.083 4.543 4.460 -0.001 0.000 0.417 72 C C 1.703 176.600 174.990 -0.154 0.000 1.304 72 C CA -0.526 58.093 59.018 -0.666 0.000 2.035 72 C CB 0.315 27.431 27.740 -1.039 0.000 2.673 72 C HN 0.737 nan 8.230 nan 0.000 0.602 73 K N 2.669 122.993 120.400 -0.127 0.000 2.442 73 K HA -0.108 4.211 4.320 -0.001 0.000 0.198 73 K C 1.364 177.935 176.600 -0.048 0.000 1.044 73 K CA 1.437 57.696 56.287 -0.047 0.000 0.948 73 K CB -0.318 32.167 32.500 -0.025 0.000 0.762 73 K HN 0.922 nan 8.250 nan 0.000 0.472 74 D N 0.756 121.120 120.400 -0.060 0.000 2.371 74 D HA -0.144 4.495 4.640 -0.001 0.000 0.221 74 D C 0.173 176.464 176.300 -0.016 0.000 0.986 74 D CA 0.488 54.471 54.000 -0.029 0.000 0.899 74 D CB 0.055 40.848 40.800 -0.011 0.000 0.902 74 D HN 0.150 nan 8.370 nan 0.000 0.530 75 K N -1.769 118.632 120.400 0.002 0.000 3.533 75 K HA -0.225 4.095 4.320 -0.001 0.000 0.289 75 K C 1.332 178.005 176.600 0.122 0.000 1.317 75 K CA 1.433 57.704 56.287 -0.026 0.000 0.967 75 K CB -1.275 31.169 32.500 -0.093 0.000 1.323 75 K HN 0.487 nan 8.250 nan 0.000 0.477 76 R N 0.128 120.763 120.500 0.226 0.000 2.561 76 R HA 0.254 4.594 4.340 -0.001 0.000 0.213 76 R C 0.480 176.971 176.300 0.319 0.000 0.885 76 R CA -0.607 55.694 56.100 0.335 0.000 1.002 76 R CB 0.317 30.727 30.300 0.184 0.000 1.432 76 R HN -0.104 nan 8.270 nan 0.000 0.651 77 R N 1.289 121.911 120.500 0.203 0.000 2.539 77 R HA 0.456 4.796 4.340 -0.001 0.000 0.275 77 R C -0.490 175.888 176.300 0.130 0.000 1.077 77 R CA 0.087 56.291 56.100 0.173 0.000 1.097 77 R CB 0.964 31.359 30.300 0.158 0.000 1.018 77 R HN 0.077 nan 8.270 nan 0.000 0.483 78 I N 1.516 122.207 120.570 0.202 0.000 2.619 78 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 78 I C -0.934 175.446 176.117 0.437 0.000 1.100 78 I CA -1.011 60.368 61.300 0.132 0.000 1.043 78 I CB 2.317 40.173 38.000 -0.239 0.000 1.239 78 I HN 0.256 nan 8.210 nan 0.000 0.420 79 V N 5.672 125.838 119.914 0.419 0.000 2.472 79 V HA 0.751 4.871 4.120 -0.001 0.000 0.290 79 V C -0.255 176.000 176.094 0.268 0.000 1.037 79 V CA 0.077 62.549 62.300 0.287 0.000 0.908 79 V CB 1.839 33.720 31.823 0.097 0.000 0.985 79 V HN 0.876 nan 8.190 nan 0.000 0.454 80 S N 4.173 120.069 115.700 0.328 0.000 2.569 80 S HA 0.868 5.338 4.470 -0.001 0.000 0.280 80 S C -0.671 174.086 174.600 0.262 0.000 1.111 80 S CA -0.276 58.125 58.200 0.335 0.000 0.887 80 S CB 1.930 65.466 63.200 0.560 0.000 1.095 80 S HN 1.427 nan 8.310 nan 0.000 0.476 81 S N 0.377 116.107 115.700 0.050 0.000 2.570 81 S HA 0.861 5.330 4.470 -0.001 0.000 0.286 81 S C -0.606 173.818 174.600 -0.294 0.000 1.099 81 S CA -0.647 57.521 58.200 -0.052 0.000 0.913 81 S CB 1.648 64.850 63.200 0.003 0.000 1.085 81 S HN 1.127 nan 8.310 nan 0.000 0.480 82 S N -0.078 115.436 115.700 -0.309 0.000 2.634 82 S HA 0.364 4.834 4.470 -0.001 0.000 0.296 82 S C 0.746 175.133 174.600 -0.354 0.000 1.104 82 S CA -0.566 57.387 58.200 -0.412 0.000 0.920 82 S CB 1.819 64.766 63.200 -0.421 0.000 1.111 82 S HN 0.918 nan 8.310 nan 0.000 0.493 83 Q N 0.695 120.171 119.800 -0.540 0.000 2.234 83 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 83 Q C 0.689 176.340 176.000 -0.581 0.000 0.980 83 Q CA 2.263 57.566 55.803 -0.834 0.000 0.869 83 Q CB -0.295 27.651 28.738 -1.319 0.000 0.912 83 Q HN 0.822 nan 8.270 nan 0.000 0.436 84 D N -1.717 118.446 120.400 -0.394 0.000 2.336 84 D HA 0.046 4.685 4.640 -0.001 0.000 0.229 84 D C 1.048 177.253 176.300 -0.158 0.000 1.061 84 D CA 0.875 54.721 54.000 -0.256 0.000 0.875 84 D CB -0.008 40.665 40.800 -0.212 0.000 0.904 84 D HN 0.427 nan 8.370 nan 0.000 0.525 85 G N -0.221 108.492 108.800 -0.145 0.000 2.175 85 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 85 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 85 G C 0.104 174.970 174.900 -0.057 0.000 0.982 85 G CA 0.040 45.095 45.100 -0.075 0.000 0.641 85 G HN 0.471 nan 8.290 nan 0.000 0.527 86 K N 0.186 120.555 120.400 -0.052 0.000 2.156 86 K HA 0.661 4.981 4.320 -0.001 0.000 0.271 86 K C -0.223 176.402 176.600 0.042 0.000 0.995 86 K CA -0.638 55.635 56.287 -0.024 0.000 0.890 86 K CB 2.523 35.010 32.500 -0.021 0.000 1.073 86 K HN 0.043 nan 8.250 nan 0.000 0.454 87 V N 4.715 124.612 119.914 -0.029 0.000 2.604 87 V HA 0.493 4.613 4.120 -0.001 0.000 0.305 87 V C -0.419 175.607 176.094 -0.113 0.000 1.043 87 V CA -0.808 61.486 62.300 -0.011 0.000 0.888 87 V CB 1.526 33.285 31.823 -0.106 0.000 0.995 87 V HN 0.634 nan 8.190 nan 0.000 0.429 88 I N 4.097 124.602 120.570 -0.108 0.000 2.498 88 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 88 I C -0.847 175.083 176.117 -0.311 0.000 1.032 88 I CA -0.930 60.122 61.300 -0.414 0.000 1.073 88 I CB 2.383 39.811 38.000 -0.953 0.000 1.251 88 I HN 0.247 nan 8.210 nan 0.000 0.426 89 V N 4.986 124.738 119.914 -0.269 0.000 2.370 89 V HA 0.347 4.467 4.120 -0.001 0.000 0.283 89 V C -1.017 175.020 176.094 -0.095 0.000 1.023 89 V CA -0.381 61.905 62.300 -0.022 0.000 0.857 89 V CB 0.944 32.859 31.823 0.155 0.000 0.985 89 V HN 0.561 nan 8.190 nan 0.000 0.443 90 W N 1.869 123.205 121.300 0.060 0.000 2.627 90 W HA 0.521 5.181 4.660 -0.001 0.000 0.339 90 W C -0.075 176.475 176.519 0.052 0.000 1.058 90 W CA -1.119 56.235 57.345 0.015 0.000 1.223 90 W CB 0.586 30.030 29.460 -0.027 0.000 1.389 90 W HN 0.451 nan 8.180 nan 0.000 0.541 91 D N 0.893 121.454 120.400 0.268 0.000 2.422 91 D HA 0.071 4.711 4.640 -0.001 0.000 0.227 91 D C 1.298 177.732 176.300 0.224 0.000 1.190 91 D CA 0.087 54.220 54.000 0.221 0.000 0.905 91 D CB 0.832 41.729 40.800 0.162 0.000 1.034 91 D HN 0.358 nan 8.370 nan 0.000 0.507 92 S N 3.077 118.893 115.700 0.192 0.000 2.447 92 S HA -0.160 4.309 4.470 -0.001 0.000 0.233 92 S C 1.880 176.551 174.600 0.119 0.000 1.006 92 S CA 0.078 58.322 58.200 0.074 0.000 0.957 92 S CB -0.560 62.596 63.200 -0.073 0.000 0.773 92 S HN 0.544 nan 8.310 nan 0.000 0.507 93 F N 3.521 123.511 119.950 0.067 0.000 2.186 93 F HA -0.082 4.445 4.527 -0.001 0.000 0.299 93 F C 2.604 178.418 175.800 0.023 0.000 1.090 93 F CA 1.706 59.735 58.000 0.048 0.000 1.307 93 F CB -0.306 38.729 39.000 0.059 0.000 1.019 93 F HN 0.423 nan 8.300 nan 0.000 0.489 94 T N -4.265 110.332 114.554 0.070 0.000 3.037 94 T HA 0.085 4.435 4.350 -0.001 0.000 0.251 94 T C 1.260 175.946 174.700 -0.023 0.000 1.079 94 T CA 0.851 62.935 62.100 -0.028 0.000 1.067 94 T CB -0.410 68.499 68.868 0.067 0.000 0.948 94 T HN 0.482 nan 8.240 nan 0.000 0.496 95 T N -0.745 113.828 114.554 0.031 0.000 6.412 95 T HA -0.229 4.120 4.350 -0.001 0.000 0.279 95 T C -0.053 174.760 174.700 0.188 0.000 2.177 95 T CA 0.730 62.881 62.100 0.085 0.000 3.599 95 T CB -2.792 66.079 68.868 0.005 0.000 1.259 95 T HN 0.525 nan 8.240 nan 0.000 1.146 96 N N 2.895 121.664 118.700 0.115 0.000 2.411 96 N HA 0.265 5.004 4.740 -0.001 0.000 0.261 96 N C 0.090 175.637 175.510 0.063 0.000 1.248 96 N CA 0.317 53.406 53.050 0.065 0.000 0.885 96 N CB 0.542 39.042 38.487 0.020 0.000 1.062 96 N HN 0.639 nan 8.380 nan 0.000 0.471 97 K N 2.082 122.451 120.400 -0.051 0.000 2.339 97 K HA 0.084 4.404 4.320 -0.001 0.000 0.286 97 K C 0.710 177.176 176.600 -0.223 0.000 1.050 97 K CA -0.008 56.139 56.287 -0.234 0.000 0.956 97 K CB 1.136 33.403 32.500 -0.388 0.000 0.990 97 K HN 0.545 nan 8.250 nan 0.000 0.475 98 E N 1.398 121.450 120.200 -0.248 0.000 2.330 98 E HA 0.046 4.396 4.350 -0.001 0.000 0.200 98 E C -0.028 176.151 176.600 -0.702 0.000 0.922 98 E CA 0.379 56.541 56.400 -0.395 0.000 0.935 98 E CB 0.575 30.094 29.700 -0.302 0.000 0.917 98 E HN 0.516 nan 8.360 nan 0.000 0.491 99 H N -0.809 118.155 119.070 -0.176 0.000 2.961 99 H HA 0.665 5.220 4.556 -0.001 0.000 0.371 99 H C -1.123 174.051 175.328 -0.256 0.000 1.190 99 H CA -0.731 55.210 56.048 -0.179 0.000 1.138 99 H CB 2.218 31.896 29.762 -0.140 0.000 1.816 99 H HN 0.042 nan 8.280 nan 0.000 0.551 100 A N 1.616 124.366 122.820 -0.117 0.000 2.517 100 A HA 0.554 4.874 4.320 -0.001 0.000 0.297 100 A C -1.469 176.003 177.584 -0.187 0.000 1.050 100 A CA -0.590 51.326 52.037 -0.201 0.000 0.694 100 A CB 2.000 20.856 19.000 -0.240 0.000 1.277 100 A HN 0.374 nan 8.150 nan 0.000 0.400 101 V N 1.559 121.335 119.914 -0.230 0.000 2.888 101 V HA 0.757 4.876 4.120 -0.001 0.000 0.309 101 V C -0.629 175.349 176.094 -0.193 0.000 1.114 101 V CA -0.170 61.978 62.300 -0.253 0.000 0.940 101 V CB 2.502 34.027 31.823 -0.497 0.000 1.021 101 V HN 1.018 nan 8.190 nan 0.000 0.426 102 T N 7.877 122.355 114.554 -0.127 0.000 2.749 102 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 102 T C 0.024 174.700 174.700 -0.039 0.000 0.970 102 T CA -0.247 61.805 62.100 -0.079 0.000 0.980 102 T CB 0.865 69.698 68.868 -0.059 0.000 0.924 102 T HN 0.606 nan 8.240 nan 0.000 0.456 103 M N 3.812 123.401 119.600 -0.018 0.000 2.247 103 M HA 0.247 4.726 4.480 -0.001 0.000 0.326 103 M C -1.307 175.012 176.300 0.030 0.000 1.134 103 M CA -2.195 53.129 55.300 0.041 0.000 1.136 103 M CB 0.836 33.469 32.600 0.056 0.000 1.454 103 M HN 0.291 nan 8.290 nan 0.000 0.467 104 P HA 0.021 nan 4.420 nan 0.000 0.234 104 P C -0.068 177.247 177.300 0.026 0.000 1.167 104 P CA 0.676 63.793 63.100 0.028 0.000 0.763 104 P CB 0.135 31.851 31.700 0.028 0.000 0.835 105 C N -1.413 117.906 119.300 0.033 0.000 3.044 105 C HA 0.612 5.071 4.460 -0.001 0.000 0.315 105 C C 0.466 175.478 174.990 0.037 0.000 1.320 105 C CA -0.207 58.837 59.018 0.042 0.000 1.582 105 C CB 1.383 29.159 27.740 0.060 0.000 2.039 105 C HN 0.198 nan 8.230 nan 0.000 0.466 106 T N -1.622 112.968 114.554 0.060 0.000 2.810 106 T HA 0.476 4.825 4.350 -0.001 0.000 0.277 106 T C -0.435 174.349 174.700 0.141 0.000 0.973 106 T CA -0.064 62.053 62.100 0.027 0.000 0.949 106 T CB 0.101 68.984 68.868 0.026 0.000 1.075 106 T HN 0.969 nan 8.240 nan 0.000 0.537 107 W N -0.635 120.615 121.300 -0.083 0.000 6.199 107 W HA -0.104 4.556 4.660 -0.000 0.000 0.416 107 W C -0.433 176.055 176.519 -0.052 0.000 1.636 107 W CA -0.248 57.042 57.345 -0.091 0.000 1.040 107 W CB -2.182 27.211 29.460 -0.112 0.000 2.854 107 W HN 0.543 nan 8.180 nan 0.000 1.467 108 V N 3.412 123.372 119.914 0.077 0.000 2.302 108 V HA -0.083 4.036 4.120 -0.001 0.000 0.244 108 V C 1.698 177.840 176.094 0.080 0.000 1.160 108 V CA 0.771 63.113 62.300 0.070 0.000 1.127 108 V CB -0.177 31.660 31.823 0.023 0.000 1.253 108 V HN 0.395 nan 8.190 nan 0.000 0.496 109 M N 1.739 121.420 119.600 0.136 0.000 2.495 109 M HA 0.494 4.973 4.480 -0.001 0.000 0.237 109 M C 0.502 176.874 176.300 0.121 0.000 1.131 109 M CA 0.432 55.820 55.300 0.148 0.000 1.032 109 M CB 0.395 33.116 32.600 0.202 0.000 1.513 109 M HN 0.466 nan 8.290 nan 0.000 0.488 110 A N 1.551 124.431 122.820 0.101 0.000 2.374 110 A HA 0.703 5.023 4.320 -0.001 0.000 0.305 110 A C -0.551 177.081 177.584 0.080 0.000 1.053 110 A CA -0.664 51.426 52.037 0.089 0.000 0.726 110 A CB 1.141 20.187 19.000 0.076 0.000 1.229 110 A HN 0.682 nan 8.150 nan 0.000 0.431 111 C N 0.328 119.684 119.300 0.093 0.000 3.086 111 C HA 1.012 5.472 4.460 -0.001 0.000 0.311 111 C C -0.207 174.867 174.990 0.141 0.000 1.260 111 C CA -0.064 59.015 59.018 0.101 0.000 1.426 111 C CB 0.812 28.607 27.740 0.092 0.000 1.826 111 C HN 2.147 nan 8.230 nan 0.000 0.474 112 A N 1.136 124.061 122.820 0.174 0.000 2.572 112 A HA 0.784 5.103 4.320 -0.001 0.000 0.295 112 A C -1.979 175.828 177.584 0.371 0.000 1.072 112 A CA -0.382 51.823 52.037 0.279 0.000 0.691 112 A CB 1.124 20.283 19.000 0.264 0.000 1.291 112 A HN 1.117 nan 8.150 nan 0.000 0.404 113 Y N 1.173 121.646 120.300 0.287 0.000 2.323 113 Y HA 0.554 5.104 4.550 -0.001 0.000 0.331 113 Y C 0.776 176.713 175.900 0.062 0.000 1.092 113 Y CA 0.185 58.396 58.100 0.186 0.000 1.150 113 Y CB 1.586 40.133 38.460 0.145 0.000 1.200 113 Y HN 0.971 nan 8.280 nan 0.000 0.472 114 A N 7.346 130.094 122.820 -0.120 0.000 2.425 114 A HA 0.266 4.586 4.320 -0.001 0.000 0.249 114 A C -1.652 175.819 177.584 -0.189 0.000 1.084 114 A CA -1.177 50.377 52.037 -0.805 0.000 0.781 114 A CB -0.071 18.286 19.000 -1.071 0.000 1.019 114 A HN 0.681 nan 8.150 nan 0.000 0.490 115 P HA -0.163 nan 4.420 nan 0.000 0.222 115 P C 1.336 178.619 177.300 -0.028 0.000 1.147 115 P CA 1.801 64.880 63.100 -0.035 0.000 0.790 115 P CB -0.055 31.640 31.700 -0.007 0.000 0.780 116 S N -1.099 114.565 115.700 -0.060 0.000 2.481 116 S HA 0.111 4.581 4.470 -0.001 0.000 0.231 116 S C 1.820 176.439 174.600 0.031 0.000 0.996 116 S CA 0.858 59.047 58.200 -0.018 0.000 0.942 116 S CB -1.567 61.612 63.200 -0.035 0.000 0.768 116 S HN 0.312 nan 8.310 nan 0.000 0.520 117 G N -0.250 108.600 108.800 0.084 0.000 2.155 117 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 117 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 117 G C 0.477 175.519 174.900 0.237 0.000 0.983 117 G CA 0.206 45.438 45.100 0.220 0.000 0.676 117 G HN 0.664 nan 8.290 nan 0.000 0.528 118 C N 0.470 119.827 119.300 0.095 0.000 3.104 118 C HA 0.802 5.261 4.460 -0.001 0.000 0.284 118 C C 1.248 176.224 174.990 -0.024 0.000 1.326 118 C CA 0.520 59.566 59.018 0.047 0.000 1.725 118 C CB -1.133 26.623 27.740 0.026 0.000 2.156 118 C HN 1.373 nan 8.230 nan 0.000 0.638 119 A N 0.751 123.523 122.820 -0.079 0.000 2.601 119 A HA 0.836 5.155 4.320 -0.001 0.000 0.291 119 A C -1.282 176.208 177.584 -0.158 0.000 1.075 119 A CA -0.509 51.470 52.037 -0.097 0.000 0.671 119 A CB 0.864 19.840 19.000 -0.040 0.000 1.277 119 A HN 0.442 nan 8.150 nan 0.000 0.417 120 I N -2.220 118.342 120.570 -0.012 0.000 2.934 120 I HA 0.965 5.135 4.170 -0.001 0.000 0.306 120 I C -0.194 176.112 176.117 0.314 0.000 1.110 120 I CA -1.145 60.194 61.300 0.066 0.000 1.019 120 I CB 2.296 40.203 38.000 -0.155 0.000 1.227 120 I HN 1.083 nan 8.210 nan 0.000 0.434 121 A N 2.828 125.833 122.820 0.309 0.000 2.386 121 A HA 0.956 5.276 4.320 -0.001 0.000 0.311 121 A C -0.623 177.015 177.584 0.090 0.000 1.068 121 A CA -0.427 51.677 52.037 0.112 0.000 0.743 121 A CB 1.283 20.148 19.000 -0.225 0.000 1.258 121 A HN 1.292 nan 8.150 nan 0.000 0.429 122 C N -0.609 118.742 119.300 0.085 0.000 3.285 122 C HA 1.052 5.512 4.460 -0.001 0.000 0.325 122 C C 0.141 175.168 174.990 0.062 0.000 1.304 122 C CA -0.090 58.977 59.018 0.082 0.000 1.319 122 C CB 1.185 28.989 27.740 0.106 0.000 1.640 122 C HN 2.323 nan 8.230 nan 0.000 0.477 123 G N -0.842 107.993 108.800 0.058 0.000 2.342 123 G HA2 0.886 4.845 3.960 -0.001 0.000 0.297 123 G HA3 0.886 4.845 3.960 -0.001 0.000 0.297 123 G C -0.440 174.509 174.900 0.082 0.000 1.313 123 G CA 0.258 45.392 45.100 0.057 0.000 0.830 123 G HN 2.303 nan 8.290 nan 0.000 0.506 124 G N -1.655 107.203 108.800 0.097 0.000 3.091 124 G HA2 0.269 4.229 3.960 -0.001 0.000 0.137 124 G HA3 0.269 4.229 3.960 -0.001 0.000 0.137 124 G C 0.873 175.867 174.900 0.156 0.000 1.180 124 G CA 0.213 45.398 45.100 0.143 0.000 1.466 124 G HN 0.940 nan 8.290 nan 0.000 0.704 125 L N 2.265 123.577 121.223 0.149 0.000 2.450 125 L HA 0.034 4.374 4.340 -0.001 0.000 0.224 125 L C 2.247 179.176 176.870 0.098 0.000 1.149 125 L CA 1.679 56.593 54.840 0.123 0.000 0.816 125 L CB -0.337 41.788 42.059 0.110 0.000 0.932 125 L HN 0.628 nan 8.230 nan 0.000 0.449 126 D N -1.565 118.884 120.400 0.083 0.000 2.371 126 D HA -0.185 4.455 4.640 -0.001 0.000 0.221 126 D C 0.547 176.875 176.300 0.046 0.000 0.986 126 D CA 0.270 54.302 54.000 0.053 0.000 0.899 126 D CB -0.402 40.420 40.800 0.036 0.000 0.902 126 D HN 0.152 nan 8.370 nan 0.000 0.530 127 N N -0.448 118.295 118.700 0.071 0.000 2.741 127 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 127 N C -0.794 174.745 175.510 0.049 0.000 1.112 127 N CA 0.950 54.045 53.050 0.075 0.000 0.750 127 N CB -1.351 37.177 38.487 0.069 0.000 1.119 127 N HN 0.519 nan 8.380 nan 0.000 0.561 128 K N -0.853 119.552 120.400 0.009 0.000 2.480 128 K HA 0.681 5.001 4.320 -0.001 0.000 0.258 128 K C -0.903 175.642 176.600 -0.092 0.000 0.990 128 K CA -0.633 55.604 56.287 -0.082 0.000 0.857 128 K CB 2.669 35.105 32.500 -0.106 0.000 1.384 128 K HN 0.110 nan 8.250 nan 0.000 0.446 129 C N 1.061 120.235 119.300 -0.211 0.000 2.369 129 C HA 0.643 5.103 4.460 -0.001 0.000 0.322 129 C C -0.636 174.210 174.990 -0.240 0.000 1.258 129 C CA -0.097 58.803 59.018 -0.196 0.000 1.487 129 C CB 0.369 27.967 27.740 -0.236 0.000 2.165 129 C HN 0.757 nan 8.230 nan 0.000 0.483 130 S N 3.200 118.799 115.700 -0.169 0.000 2.532 130 S HA 0.729 5.199 4.470 -0.001 0.000 0.301 130 S C -0.808 173.666 174.600 -0.209 0.000 1.083 130 S CA -0.525 57.534 58.200 -0.235 0.000 1.025 130 S CB 1.812 64.838 63.200 -0.290 0.000 1.056 130 S HN 0.680 nan 8.310 nan 0.000 0.494 131 V N 2.943 122.706 119.914 -0.251 0.000 2.483 131 V HA 0.495 4.614 4.120 -0.001 0.000 0.295 131 V C -1.470 174.493 176.094 -0.218 0.000 1.035 131 V CA -0.549 61.697 62.300 -0.091 0.000 0.896 131 V CB 0.898 32.737 31.823 0.028 0.000 0.986 131 V HN 0.830 nan 8.190 nan 0.000 0.447 132 Y N 5.207 125.512 120.300 0.008 0.000 2.409 132 Y HA 0.543 5.093 4.550 -0.001 0.000 0.343 132 Y C -2.243 173.631 175.900 -0.043 0.000 0.973 132 Y CA -2.784 55.300 58.100 -0.027 0.000 1.064 132 Y CB 2.162 40.589 38.460 -0.054 0.000 1.207 132 Y HN 0.431 nan 8.280 nan 0.000 0.452 133 P HA 0.240 nan 4.420 nan 0.000 0.278 133 P C -0.981 176.301 177.300 -0.031 0.000 1.238 133 P CA -0.213 62.905 63.100 0.030 0.000 0.794 133 P CB 1.454 33.173 31.700 0.032 0.000 0.955 134 L N 2.360 123.524 121.223 -0.099 0.000 2.295 134 L HA 0.528 4.867 4.340 -0.001 0.000 0.285 134 L C 1.131 178.002 176.870 0.001 0.000 1.035 134 L CA -0.315 54.376 54.840 -0.248 0.000 0.806 134 L CB 1.554 43.361 42.059 -0.420 0.000 1.214 134 L HN 0.482 nan 8.230 nan 0.000 0.426 135 T N -2.126 112.503 114.554 0.125 0.000 2.888 135 T HA 0.463 4.813 4.350 -0.001 0.000 0.288 135 T C 0.287 175.251 174.700 0.440 0.000 1.063 135 T CA -0.537 61.726 62.100 0.272 0.000 1.010 135 T CB 1.295 70.265 68.868 0.170 0.000 1.214 135 T HN 0.200 nan 8.240 nan 0.000 0.533 136 F N 0.533 120.536 119.950 0.090 0.000 2.797 136 F HA 0.274 4.801 4.527 -0.001 0.000 0.302 136 F C 0.774 176.602 175.800 0.047 0.000 1.130 136 F CA -0.965 57.077 58.000 0.070 0.000 1.387 136 F CB -0.544 38.484 39.000 0.047 0.000 1.107 136 F HN 0.486 nan 8.300 nan 0.000 0.577 137 D N 1.481 122.007 120.400 0.209 0.000 2.525 137 D HA -0.086 4.554 4.640 -0.001 0.000 0.235 137 D C 0.549 176.888 176.300 0.066 0.000 1.137 137 D CA 0.373 54.444 54.000 0.118 0.000 0.868 137 D CB 0.633 41.490 40.800 0.094 0.000 1.180 137 D HN 0.084 nan 8.370 nan 0.000 0.465 138 K N 1.901 122.327 120.400 0.045 0.000 2.270 138 K HA -0.013 4.306 4.320 -0.001 0.000 0.276 138 K C -0.023 176.582 176.600 0.008 0.000 1.023 138 K CA -0.341 55.954 56.287 0.013 0.000 0.955 138 K CB 0.336 32.843 32.500 0.012 0.000 0.975 138 K HN 0.332 nan 8.250 nan 0.000 0.471 139 N N 2.694 121.388 118.700 -0.010 0.000 2.688 139 N HA -0.210 4.529 4.740 -0.001 0.000 0.258 139 N C -0.773 174.737 175.510 0.001 0.000 1.016 139 N CA 0.853 53.895 53.050 -0.013 0.000 0.747 139 N CB -0.757 37.724 38.487 -0.010 0.000 0.895 139 N HN 0.725 nan 8.380 nan 0.000 0.543 140 E N 0.738 120.942 120.200 0.007 0.000 2.465 140 E HA -0.028 4.321 4.350 -0.001 0.000 0.260 140 E C 0.184 176.797 176.600 0.022 0.000 0.980 140 E CA -0.063 56.357 56.400 0.034 0.000 0.927 140 E CB 0.404 30.147 29.700 0.071 0.000 0.934 140 E HN 0.149 nan 8.360 nan 0.000 0.459 141 N N 5.431 124.149 118.700 0.031 0.000 3.091 141 N HA 0.102 4.842 4.740 -0.001 0.000 0.255 141 N C 0.547 176.086 175.510 0.047 0.000 1.204 141 N CA -0.036 53.029 53.050 0.026 0.000 0.990 141 N CB 0.326 38.827 38.487 0.023 0.000 1.260 141 N HN 0.644 nan 8.380 nan 0.000 0.502 142 M N 0.445 120.069 119.600 0.040 0.000 2.108 142 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 142 M C 2.027 178.439 176.300 0.187 0.000 1.066 142 M CA 1.584 56.931 55.300 0.079 0.000 1.107 142 M CB -0.148 32.418 32.600 -0.056 0.000 1.356 142 M HN 0.494 nan 8.290 nan 0.000 0.406 143 A N 0.543 123.431 122.820 0.113 0.000 1.948 143 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 143 A C 2.313 179.978 177.584 0.135 0.000 1.177 143 A CA 2.073 54.209 52.037 0.165 0.000 0.636 143 A CB -0.921 18.120 19.000 0.069 0.000 0.815 143 A HN 0.548 nan 8.150 nan 0.000 0.449 144 A N -0.894 121.977 122.820 0.085 0.000 2.121 144 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 144 A C 1.778 179.386 177.584 0.040 0.000 1.154 144 A CA 1.590 53.656 52.037 0.049 0.000 0.679 144 A CB -0.209 18.812 19.000 0.035 0.000 0.795 144 A HN 0.526 nan 8.150 nan 0.000 0.458 145 K N -0.267 120.174 120.400 0.070 0.000 2.399 145 K HA 0.143 4.463 4.320 -0.001 0.000 0.204 145 K C 0.340 176.905 176.600 -0.058 0.000 1.023 145 K CA -0.194 56.112 56.287 0.031 0.000 1.127 145 K CB 0.444 32.982 32.500 0.064 0.000 0.856 145 K HN 0.341 nan 8.250 nan 0.000 0.514 146 K N 2.525 122.854 120.400 -0.118 0.000 2.491 146 K HA -0.052 4.267 4.320 -0.001 0.000 0.279 146 K C -0.535 175.866 176.600 -0.331 0.000 1.026 146 K CA 0.590 56.591 56.287 -0.476 0.000 1.070 146 K CB 0.391 32.702 32.500 -0.316 0.000 0.887 146 K HN -0.154 nan 8.250 nan 0.000 0.481 147 K N 3.506 123.672 120.400 -0.390 0.000 2.507 147 K HA 0.077 4.397 4.320 -0.001 0.000 0.253 147 K C -1.106 175.344 176.600 -0.249 0.000 0.969 147 K CA -0.350 55.796 56.287 -0.235 0.000 0.908 147 K CB 1.596 34.002 32.500 -0.156 0.000 1.127 147 K HN 0.574 nan 8.250 nan 0.000 0.437 148 S N 2.648 118.223 115.700 -0.208 0.000 2.498 148 S HA 0.109 4.579 4.470 -0.001 0.000 0.281 148 S C 0.902 175.367 174.600 -0.225 0.000 1.265 148 S CA -0.431 57.641 58.200 -0.213 0.000 1.071 148 S CB 0.571 63.668 63.200 -0.171 0.000 0.894 148 S HN 0.429 nan 8.310 nan 0.000 0.491 149 V N 4.527 124.258 119.914 -0.304 0.000 2.840 149 V HA 0.403 4.523 4.120 -0.001 0.000 0.234 149 V C 1.000 176.675 176.094 -0.699 0.000 1.159 149 V CA 0.773 62.864 62.300 -0.349 0.000 1.194 149 V CB -0.639 31.012 31.823 -0.287 0.000 0.971 149 V HN 0.872 nan 8.190 nan 0.000 0.494 150 A N 0.841 123.055 122.820 -1.011 0.000 2.303 150 A HA 0.808 5.127 4.320 -0.001 0.000 0.317 150 A C -0.570 176.423 177.584 -0.985 0.000 1.149 150 A CA -0.226 50.694 52.037 -1.862 0.000 0.822 150 A CB 0.999 18.965 19.000 -1.724 0.000 1.131 150 A HN 0.403 nan 8.150 nan 0.000 0.493 151 M N 1.889 120.938 119.600 -0.918 0.000 2.267 151 M HA 0.512 4.992 4.480 -0.001 0.000 0.289 151 M C -1.520 174.644 176.300 -0.226 0.000 1.043 151 M CA -0.213 54.886 55.300 -0.334 0.000 0.928 151 M CB 1.501 33.996 32.600 -0.176 0.000 1.613 151 M HN 0.992 nan 8.290 nan 0.000 0.450 152 H N 0.230 119.299 119.070 -0.000 0.000 2.754 152 H HA 0.492 5.048 4.556 -0.001 0.000 0.352 152 H C 0.599 175.937 175.328 0.018 0.000 1.213 152 H CA 0.015 56.089 56.048 0.044 0.000 1.244 152 H CB 1.776 31.545 29.762 0.011 0.000 1.843 152 H HN 0.685 nan 8.280 nan 0.000 0.587 153 T N -2.345 112.309 114.554 0.166 0.000 3.086 153 T HA 0.201 4.551 4.350 -0.001 0.000 0.250 153 T C 0.546 175.279 174.700 0.056 0.000 1.074 153 T CA 0.016 62.168 62.100 0.086 0.000 0.988 153 T CB -0.014 68.898 68.868 0.072 0.000 0.988 153 T HN 0.384 nan 8.240 nan 0.000 0.530 154 N N 0.206 118.928 118.700 0.038 0.000 3.344 154 N HA 0.232 4.972 4.740 -0.001 0.000 0.296 154 N C -1.462 174.015 175.510 -0.054 0.000 1.571 154 N CA -0.791 52.253 53.050 -0.010 0.000 0.844 154 N CB 1.289 39.732 38.487 -0.074 0.000 1.718 154 N HN 0.289 nan 8.380 nan 0.000 0.589 155 Y N 0.674 120.961 120.300 -0.023 0.000 2.683 155 Y HA 0.322 4.871 4.550 -0.001 0.000 0.340 155 Y C 0.271 176.131 175.900 -0.066 0.000 1.245 155 Y CA -0.660 57.421 58.100 -0.032 0.000 1.485 155 Y CB 0.188 38.620 38.460 -0.045 0.000 1.328 155 Y HN 0.296 nan 8.280 nan 0.000 0.603 156 L N 4.193 125.485 121.223 0.115 0.000 2.331 156 L HA 0.257 4.597 4.340 -0.001 0.000 0.278 156 L C 0.909 177.876 176.870 0.161 0.000 1.106 156 L CA 0.764 55.619 54.840 0.026 0.000 0.824 156 L CB 1.122 43.210 42.059 0.049 0.000 1.142 156 L HN 0.969 nan 8.230 nan 0.000 0.443 157 S N 2.997 118.748 115.700 0.086 0.000 2.506 157 S HA 0.658 5.128 4.470 -0.001 0.000 0.219 157 S C 0.413 175.076 174.600 0.105 0.000 1.031 157 S CA 0.198 58.501 58.200 0.171 0.000 0.911 157 S CB 0.267 63.570 63.200 0.171 0.000 0.812 157 S HN 0.887 nan 8.310 nan 0.000 0.497 158 A N 0.465 123.320 122.820 0.057 0.000 2.589 158 A HA 0.699 5.019 4.320 -0.001 0.000 0.296 158 A C -0.695 176.909 177.584 0.035 0.000 1.062 158 A CA -0.479 51.593 52.037 0.059 0.000 0.686 158 A CB 0.895 19.934 19.000 0.065 0.000 1.282 158 A HN 1.232 nan 8.150 nan 0.000 0.404 159 C N -0.205 119.117 119.300 0.037 0.000 3.239 159 C HA 0.982 5.442 4.460 -0.001 0.000 0.317 159 C C -0.496 174.500 174.990 0.009 0.000 1.310 159 C CA -0.398 58.617 59.018 -0.006 0.000 1.371 159 C CB 1.055 28.765 27.740 -0.050 0.000 1.714 159 C HN 1.923 nan 8.230 nan 0.000 0.473 160 S N 0.314 115.990 115.700 -0.041 0.000 2.537 160 S HA 0.742 5.212 4.470 -0.001 0.000 0.271 160 S C -1.147 173.422 174.600 -0.052 0.000 1.148 160 S CA -0.339 57.877 58.200 0.027 0.000 0.868 160 S CB 0.826 64.073 63.200 0.079 0.000 1.115 160 S HN 0.676 nan 8.310 nan 0.000 0.461 161 F N 2.309 122.302 119.950 0.072 0.000 2.440 161 F HA 0.315 4.841 4.527 -0.001 0.000 0.323 161 F C 1.942 177.773 175.800 0.051 0.000 1.192 161 F CA 0.491 58.530 58.000 0.065 0.000 1.252 161 F CB 0.849 39.897 39.000 0.081 0.000 1.214 161 F HN 0.770 nan 8.300 nan 0.000 0.578 162 T N -1.856 112.839 114.554 0.236 0.000 4.143 162 T HA 0.090 4.439 4.350 -0.001 0.000 0.317 162 T C 0.987 175.778 174.700 0.151 0.000 1.184 162 T CA -0.313 61.872 62.100 0.143 0.000 0.934 162 T CB -0.003 68.923 68.868 0.097 0.000 2.144 162 T HN 0.436 nan 8.240 nan 0.000 0.495 163 N N 1.478 120.242 118.700 0.107 0.000 2.461 163 N HA 0.152 4.892 4.740 -0.001 0.000 0.188 163 N C 0.362 175.918 175.510 0.078 0.000 1.134 163 N CA 0.248 53.348 53.050 0.084 0.000 0.878 163 N CB -0.076 38.447 38.487 0.059 0.000 0.972 163 N HN 0.729 nan 8.380 nan 0.000 0.456 164 S N -1.208 114.555 115.700 0.105 0.000 2.661 164 S HA 0.366 4.835 4.470 -0.001 0.000 0.285 164 S C 0.024 174.698 174.600 0.123 0.000 1.138 164 S CA -0.715 57.536 58.200 0.085 0.000 0.855 164 S CB 1.836 65.084 63.200 0.080 0.000 1.136 164 S HN -0.262 nan 8.310 nan 0.000 0.484 165 D N 0.348 120.776 120.400 0.047 0.000 2.371 165 D HA 0.120 4.759 4.640 -0.001 0.000 0.221 165 D C 0.962 177.417 176.300 0.257 0.000 0.986 165 D CA 0.974 54.993 54.000 0.032 0.000 0.899 165 D CB -0.373 40.392 40.800 -0.059 0.000 0.902 165 D HN 0.440 nan 8.370 nan 0.000 0.530 166 M N -0.381 119.337 119.600 0.197 0.000 2.428 166 M HA 0.170 4.650 4.480 -0.001 0.000 0.239 166 M C -0.225 176.174 176.300 0.164 0.000 1.121 166 M CA 0.446 55.843 55.300 0.161 0.000 1.019 166 M CB 0.506 33.166 32.600 0.100 0.000 1.485 166 M HN -0.225 nan 8.290 nan 0.000 0.484 167 Q N 0.535 120.458 119.800 0.204 0.000 2.345 167 Q HA 0.733 5.072 4.340 -0.001 0.000 0.275 167 Q C -1.096 174.965 176.000 0.101 0.000 1.063 167 Q CA -0.722 55.167 55.803 0.143 0.000 0.819 167 Q CB 3.028 31.833 28.738 0.111 0.000 1.356 167 Q HN 0.339 nan 8.270 nan 0.000 0.418 168 I N -1.406 119.181 120.570 0.028 0.000 2.730 168 I HA 0.622 4.792 4.170 -0.001 0.000 0.298 168 I C -1.354 174.789 176.117 0.045 0.000 1.089 168 I CA -1.186 60.051 61.300 -0.105 0.000 1.041 168 I CB 1.550 39.350 38.000 -0.334 0.000 1.235 168 I HN 0.431 nan 8.210 nan 0.000 0.423 169 L N 4.253 125.442 121.223 -0.055 0.000 2.322 169 L HA 0.702 5.042 4.340 -0.001 0.000 0.279 169 L C 0.052 176.914 176.870 -0.014 0.000 1.036 169 L CA -0.317 54.462 54.840 -0.101 0.000 0.807 169 L CB 2.124 43.951 42.059 -0.387 0.000 1.226 169 L HN 0.884 nan 8.230 nan 0.000 0.433 170 T N -0.091 114.532 114.554 0.114 0.000 2.906 170 T HA 0.880 5.229 4.350 -0.001 0.000 0.295 170 T C -0.734 174.027 174.700 0.102 0.000 1.075 170 T CA -0.821 61.377 62.100 0.164 0.000 1.005 170 T CB 2.213 71.328 68.868 0.411 0.000 1.136 170 T HN 0.668 nan 8.240 nan 0.000 0.498 171 A N 0.959 123.774 122.820 -0.009 0.000 2.435 171 A HA 0.895 5.214 4.320 -0.001 0.000 0.304 171 A C -0.279 177.124 177.584 -0.301 0.000 1.064 171 A CA -0.817 51.160 52.037 -0.099 0.000 0.727 171 A CB 1.880 20.866 19.000 -0.023 0.000 1.284 171 A HN 1.126 nan 8.150 nan 0.000 0.415 172 S N 0.064 115.506 115.700 -0.430 0.000 2.569 172 S HA 0.564 5.034 4.470 -0.001 0.000 0.280 172 S C 1.125 175.390 174.600 -0.559 0.000 1.111 172 S CA 0.192 58.031 58.200 -0.601 0.000 0.887 172 S CB 1.439 64.059 63.200 -0.966 0.000 1.095 172 S HN 1.674 nan 8.310 nan 0.000 0.476 173 G N 1.637 109.830 108.800 -1.011 0.000 2.501 173 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 173 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 173 G C 0.844 175.471 174.900 -0.455 0.000 1.114 173 G CA 1.215 45.671 45.100 -1.073 0.000 0.757 173 G HN 0.890 nan 8.290 nan 0.000 0.559 174 D N -0.618 119.576 120.400 -0.344 0.000 2.363 174 D HA 0.184 4.823 4.640 -0.001 0.000 0.226 174 D C 1.722 177.985 176.300 -0.063 0.000 1.020 174 D CA 0.787 54.708 54.000 -0.130 0.000 0.892 174 D CB -0.562 40.218 40.800 -0.034 0.000 0.900 174 D HN 0.498 nan 8.370 nan 0.000 0.531 175 G N -0.478 108.264 108.800 -0.096 0.000 2.175 175 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 175 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 175 G C 0.368 175.279 174.900 0.019 0.000 0.982 175 G CA 0.486 45.583 45.100 -0.004 0.000 0.641 175 G HN 0.884 nan 8.290 nan 0.000 0.527 176 T N -2.455 112.065 114.554 -0.057 0.000 2.930 176 T HA 0.729 5.079 4.350 -0.001 0.000 0.290 176 T C 0.073 174.748 174.700 -0.041 0.000 1.052 176 T CA -0.201 61.839 62.100 -0.100 0.000 1.017 176 T CB 2.721 71.462 68.868 -0.211 0.000 1.137 176 T HN 0.663 nan 8.240 nan 0.000 0.511 177 C N 1.012 120.298 119.300 -0.023 0.000 2.595 177 C HA 1.049 5.509 4.460 -0.001 0.000 0.338 177 C C 0.277 175.400 174.990 0.222 0.000 1.219 177 C CA -0.309 58.769 59.018 0.099 0.000 1.811 177 C CB 0.998 28.767 27.740 0.048 0.000 2.313 177 C HN 1.320 nan 8.230 nan 0.000 0.499 178 A N 0.929 123.897 122.820 0.247 0.000 2.589 178 A HA 0.741 5.061 4.320 -0.001 0.000 0.296 178 A C -1.808 175.697 177.584 -0.131 0.000 1.062 178 A CA -0.332 51.694 52.037 -0.018 0.000 0.686 178 A CB 1.010 19.822 19.000 -0.313 0.000 1.282 178 A HN 0.864 nan 8.150 nan 0.000 0.404 179 L N 0.841 121.878 121.223 -0.310 0.000 2.329 179 L HA 0.949 5.289 4.340 -0.001 0.000 0.279 179 L C -1.630 174.954 176.870 -0.475 0.000 1.014 179 L CA -0.233 54.483 54.840 -0.207 0.000 0.814 179 L CB 0.940 43.010 42.059 0.019 0.000 1.257 179 L HN 0.691 nan 8.230 nan 0.000 0.424 180 W N 2.624 123.896 121.300 -0.046 0.000 2.936 180 W HA 0.395 5.055 4.660 -0.001 0.000 0.338 180 W C -0.891 175.605 176.519 -0.038 0.000 1.121 180 W CA -0.650 56.661 57.345 -0.057 0.000 1.209 180 W CB 1.321 30.730 29.460 -0.084 0.000 1.420 180 W HN 0.496 nan 8.180 nan 0.000 0.516 181 D N 1.060 121.581 120.400 0.202 0.000 2.316 181 D HA 0.220 4.860 4.640 -0.001 0.000 0.245 181 D C 0.739 177.115 176.300 0.127 0.000 1.171 181 D CA -0.026 54.052 54.000 0.129 0.000 0.856 181 D CB 1.587 42.437 40.800 0.083 0.000 1.090 181 D HN 0.167 nan 8.370 nan 0.000 0.476 182 V N 4.177 124.154 119.914 0.105 0.000 2.255 182 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 182 V C 2.268 178.391 176.094 0.048 0.000 1.051 182 V CA 1.944 64.287 62.300 0.071 0.000 1.018 182 V CB -0.625 31.263 31.823 0.109 0.000 0.641 182 V HN 0.758 nan 8.190 nan 0.000 0.445 183 E N 0.571 120.802 120.200 0.053 0.000 2.097 183 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 183 E C 2.173 178.788 176.600 0.025 0.000 1.000 183 E CA 2.046 58.467 56.400 0.035 0.000 0.804 183 E CB -0.061 29.660 29.700 0.035 0.000 0.740 183 E HN 0.729 nan 8.360 nan 0.000 0.454 184 S N -1.851 113.870 115.700 0.035 0.000 2.512 184 S HA 0.233 4.703 4.470 -0.001 0.000 0.216 184 S C 1.474 176.097 174.600 0.039 0.000 1.006 184 S CA 0.594 58.813 58.200 0.031 0.000 0.915 184 S CB 0.787 64.008 63.200 0.034 0.000 0.824 184 S HN 0.470 nan 8.310 nan 0.000 0.497 185 G N 1.165 109.998 108.800 0.055 0.000 2.168 185 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 185 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 185 G C -0.168 174.848 174.900 0.193 0.000 0.997 185 G CA 0.428 45.573 45.100 0.074 0.000 0.708 185 G HN 0.634 nan 8.290 nan 0.000 0.520 186 Q N -0.870 119.029 119.800 0.165 0.000 2.293 186 Q HA 0.560 4.900 4.340 -0.001 0.000 0.251 186 Q C 0.402 176.487 176.000 0.142 0.000 0.930 186 Q CA -0.909 54.979 55.803 0.142 0.000 0.893 186 Q CB 1.507 30.277 28.738 0.054 0.000 1.215 186 Q HN 0.347 nan 8.270 nan 0.000 0.425 187 L N 3.483 124.703 121.223 -0.005 0.000 2.477 187 L HA -0.001 4.339 4.340 -0.001 0.000 0.272 187 L C -0.013 176.669 176.870 -0.314 0.000 1.157 187 L CA 0.887 55.463 54.840 -0.440 0.000 0.889 187 L CB 0.195 41.901 42.059 -0.589 0.000 1.158 187 L HN 0.776 nan 8.230 nan 0.000 0.473 188 L N 2.732 123.747 121.223 -0.346 0.000 2.253 188 L HA 0.240 4.580 4.340 -0.001 0.000 0.205 188 L C 0.246 176.961 176.870 -0.259 0.000 1.078 188 L CA 0.248 54.962 54.840 -0.210 0.000 0.805 188 L CB -0.023 41.965 42.059 -0.118 0.000 0.963 188 L HN 0.701 nan 8.230 nan 0.000 0.459 189 Q N -0.115 119.447 119.800 -0.397 0.000 2.403 189 Q HA 0.280 4.619 4.340 -0.001 0.000 0.267 189 Q C -1.067 174.470 176.000 -0.772 0.000 0.991 189 Q CA -0.505 54.987 55.803 -0.520 0.000 0.906 189 Q CB 1.904 30.362 28.738 -0.467 0.000 1.422 189 Q HN 0.144 nan 8.270 nan 0.000 0.400 190 S N 1.920 117.174 115.700 -0.744 0.000 2.593 190 S HA 0.875 5.345 4.470 -0.001 0.000 0.297 190 S C -0.848 173.209 174.600 -0.904 0.000 1.112 190 S CA -0.490 57.314 58.200 -0.659 0.000 1.043 190 S CB 0.789 63.829 63.200 -0.266 0.000 1.054 190 S HN 0.388 nan 8.310 nan 0.000 0.516 191 F N 1.357 121.072 119.950 -0.392 0.000 2.500 191 F HA 0.390 4.917 4.527 -0.001 0.000 0.349 191 F C 0.450 175.873 175.800 -0.629 0.000 1.127 191 F CA -0.585 57.033 58.000 -0.636 0.000 0.998 191 F CB 1.310 39.593 39.000 -1.195 0.000 1.237 191 F HN 0.594 nan 8.300 nan 0.000 0.439 192 H N 1.571 120.633 119.070 -0.014 0.000 2.466 192 H HA 0.642 5.197 4.556 -0.001 0.000 0.338 192 H C 0.607 176.157 175.328 0.371 0.000 1.091 192 H CA -0.134 56.000 56.048 0.143 0.000 1.207 192 H CB 2.081 31.890 29.762 0.078 0.000 1.466 192 H HN 0.862 nan 8.280 nan 0.000 0.493 193 G N 2.340 111.412 108.800 0.453 0.000 3.845 193 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.198 193 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.198 193 G C -0.083 174.936 174.900 0.199 0.000 0.890 193 G CA -0.448 44.856 45.100 0.340 0.000 0.885 193 G HN 0.537 nan 8.290 nan 0.000 0.407 194 H N 0.782 120.023 119.070 0.286 0.000 2.790 194 H HA 0.352 4.908 4.556 -0.001 0.000 0.358 194 H C 1.386 176.786 175.328 0.119 0.000 1.103 194 H CA 1.259 57.411 56.048 0.174 0.000 1.426 194 H CB 1.642 31.506 29.762 0.171 0.000 1.424 194 H HN 0.239 nan 8.280 nan 0.000 0.599 195 G N 0.614 109.543 108.800 0.215 0.000 3.371 195 G HA2 0.432 4.391 3.960 -0.001 0.000 0.248 195 G HA3 0.432 4.391 3.960 -0.001 0.000 0.248 195 G C 0.222 175.191 174.900 0.114 0.000 1.161 195 G CA 0.621 45.802 45.100 0.136 0.000 0.796 195 G HN 0.767 nan 8.290 nan 0.000 0.539 196 A N -0.256 122.639 122.820 0.125 0.000 2.438 196 A HA 0.514 4.833 4.320 -0.001 0.000 0.301 196 A C -1.637 175.964 177.584 0.027 0.000 1.101 196 A CA -0.860 51.219 52.037 0.071 0.000 0.621 196 A CB 0.060 19.101 19.000 0.068 0.000 1.350 196 A HN 0.024 nan 8.150 nan 0.000 0.496 197 D N 0.783 121.182 120.400 -0.002 0.000 2.586 197 D HA 0.330 4.970 4.640 -0.001 0.000 0.234 197 D C 0.070 176.309 176.300 -0.101 0.000 1.132 197 D CA 0.708 54.673 54.000 -0.059 0.000 0.860 197 D CB 0.274 41.096 40.800 0.037 0.000 1.159 197 D HN 0.400 nan 8.370 nan 0.000 0.490 198 V N 3.681 123.492 119.914 -0.172 0.000 2.509 198 V HA 0.165 4.285 4.120 -0.001 0.000 0.284 198 V C 1.221 177.250 176.094 -0.108 0.000 1.047 198 V CA -0.407 61.758 62.300 -0.223 0.000 0.952 198 V CB 1.369 33.061 31.823 -0.218 0.000 0.988 198 V HN 0.521 nan 8.190 nan 0.000 0.469 199 L N 3.279 124.464 121.223 -0.063 0.000 2.717 199 L HA 0.318 4.658 4.340 -0.001 0.000 0.239 199 L C 0.533 177.430 176.870 0.046 0.000 1.086 199 L CA 0.271 55.127 54.840 0.027 0.000 0.897 199 L CB 0.870 42.951 42.059 0.036 0.000 1.214 199 L HN 0.862 nan 8.230 nan 0.000 0.508 200 C N -0.478 118.844 119.300 0.037 0.000 3.285 200 C HA 0.791 5.251 4.460 -0.001 0.000 0.325 200 C C -1.154 173.904 174.990 0.114 0.000 1.304 200 C CA -1.298 57.766 59.018 0.077 0.000 1.319 200 C CB 1.104 28.890 27.740 0.077 0.000 1.640 200 C HN 0.157 nan 8.230 nan 0.000 0.477 201 L N -1.041 120.271 121.223 0.147 0.000 2.540 201 L HA 1.011 5.351 4.340 -0.001 0.000 0.256 201 L C -1.414 175.594 176.870 0.231 0.000 1.001 201 L CA -0.280 54.696 54.840 0.227 0.000 0.843 201 L CB 1.551 43.768 42.059 0.263 0.000 1.436 201 L HN 0.874 nan 8.230 nan 0.000 0.410 202 D N 0.456 121.045 120.400 0.315 0.000 2.990 202 D HA 0.539 5.179 4.640 -0.001 0.000 0.227 202 D C -1.620 174.949 176.300 0.448 0.000 1.249 202 D CA -0.234 53.972 54.000 0.342 0.000 0.891 202 D CB 2.165 43.189 40.800 0.372 0.000 1.647 202 D HN 0.901 nan 8.370 nan 0.000 0.530 203 L N 2.573 123.976 121.223 0.300 0.000 2.397 203 L HA 0.686 5.025 4.340 -0.001 0.000 0.271 203 L C -0.148 176.725 176.870 0.004 0.000 1.148 203 L CA -0.105 54.857 54.840 0.203 0.000 0.825 203 L CB 0.860 42.984 42.059 0.109 0.000 1.117 203 L HN 0.531 nan 8.230 nan 0.000 0.456 204 A N 6.651 129.308 122.820 -0.272 0.000 2.450 204 A HA 0.470 4.789 4.320 -0.001 0.000 0.255 204 A C -1.770 175.585 177.584 -0.382 0.000 1.096 204 A CA -0.870 50.626 52.037 -0.902 0.000 0.778 204 A CB -0.269 18.288 19.000 -0.739 0.000 1.031 204 A HN 0.739 nan 8.150 nan 0.000 0.494 205 P HA 0.076 nan 4.420 nan 0.000 0.256 205 P C -0.068 177.181 177.300 -0.084 0.000 1.384 205 P CA 0.001 63.029 63.100 -0.119 0.000 0.879 205 P CB 0.025 31.690 31.700 -0.059 0.000 1.403 206 S N 1.207 116.841 115.700 -0.110 0.000 2.572 206 S HA 0.009 4.479 4.470 -0.001 0.000 0.279 206 S C 1.586 176.176 174.600 -0.016 0.000 1.341 206 S CA -0.353 57.821 58.200 -0.043 0.000 1.043 206 S CB 0.717 63.898 63.200 -0.032 0.000 0.887 206 S HN 0.342 nan 8.310 nan 0.000 0.516 207 E N 0.795 120.996 120.200 0.002 0.000 2.208 207 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 207 E C 0.679 177.287 176.600 0.014 0.000 0.988 207 E CA 0.967 57.373 56.400 0.008 0.000 0.828 207 E CB -0.148 29.560 29.700 0.012 0.000 0.763 207 E HN 0.665 nan 8.360 nan 0.000 0.478 208 T N -3.078 111.487 114.554 0.018 0.000 2.831 208 T HA 0.615 4.965 4.350 -0.001 0.000 0.287 208 T C 0.381 175.098 174.700 0.029 0.000 1.070 208 T CA -0.389 61.726 62.100 0.024 0.000 1.010 208 T CB 1.772 70.657 68.868 0.027 0.000 1.264 208 T HN 0.532 nan 8.240 nan 0.000 0.532 209 G N 0.802 109.625 108.800 0.038 0.000 2.733 209 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.686 209 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.686 209 G C -1.019 173.916 174.900 0.058 0.000 1.373 209 G CA -0.742 44.388 45.100 0.050 0.000 0.838 209 G HN 0.991 nan 8.290 nan 0.000 0.588 210 N N 1.231 119.981 118.700 0.083 0.000 2.841 210 N HA 0.472 5.212 4.740 -0.001 0.000 0.257 210 N C 0.130 175.733 175.510 0.155 0.000 1.396 210 N CA 0.323 53.439 53.050 0.110 0.000 0.823 210 N CB 1.424 39.983 38.487 0.121 0.000 1.162 210 N HN 1.117 nan 8.380 nan 0.000 0.503 211 T N -1.804 112.834 114.554 0.140 0.000 2.906 211 T HA 0.831 5.181 4.350 -0.001 0.000 0.295 211 T C -0.491 174.371 174.700 0.270 0.000 1.075 211 T CA -0.732 61.478 62.100 0.183 0.000 1.005 211 T CB 1.883 70.830 68.868 0.131 0.000 1.136 211 T HN 0.172 nan 8.240 nan 0.000 0.498 212 F N -0.451 119.575 119.950 0.125 0.000 2.662 212 F HA 0.862 5.388 4.527 -0.001 0.000 0.312 212 F C -1.750 174.207 175.800 0.262 0.000 1.113 212 F CA -1.551 56.566 58.000 0.195 0.000 0.951 212 F CB 1.125 40.160 39.000 0.057 0.000 1.344 212 F HN 0.649 nan 8.300 nan 0.000 0.462 213 V N 1.887 121.927 119.914 0.209 0.000 2.715 213 V HA 0.876 4.995 4.120 -0.001 0.000 0.310 213 V C -0.861 175.275 176.094 0.071 0.000 1.054 213 V CA 0.186 62.386 62.300 -0.166 0.000 0.928 213 V CB 1.999 33.408 31.823 -0.691 0.000 1.007 213 V HN 1.331 nan 8.190 nan 0.000 0.437 214 S N 3.704 119.462 115.700 0.096 0.000 2.627 214 S HA 0.968 5.438 4.470 -0.001 0.000 0.283 214 S C -0.412 174.317 174.600 0.215 0.000 1.127 214 S CA -0.233 58.125 58.200 0.264 0.000 0.863 214 S CB 1.891 65.384 63.200 0.487 0.000 1.121 214 S HN 1.512 nan 8.310 nan 0.000 0.479 215 G N -1.086 107.776 108.800 0.103 0.000 2.667 215 G HA2 0.788 4.748 3.960 -0.001 0.000 0.298 215 G HA3 0.788 4.748 3.960 -0.001 0.000 0.298 215 G C -0.416 174.408 174.900 -0.126 0.000 1.377 215 G CA -0.378 44.760 45.100 0.065 0.000 0.964 215 G HN 1.214 nan 8.290 nan 0.000 0.493 216 G N -1.410 107.321 108.800 -0.116 0.000 2.782 216 G HA2 0.395 4.354 3.960 -0.001 0.000 0.304 216 G HA3 0.395 4.354 3.960 -0.001 0.000 0.304 216 G C 0.295 175.189 174.900 -0.010 0.000 1.315 216 G CA 0.151 45.161 45.100 -0.151 0.000 0.791 216 G HN 0.862 nan 8.290 nan 0.000 0.519 217 C N 0.915 120.216 119.300 0.003 0.000 2.576 217 C HA 0.149 4.608 4.460 -0.001 0.000 0.267 217 C C 1.757 176.788 174.990 0.068 0.000 1.364 217 C CA 0.516 59.558 59.018 0.040 0.000 1.723 217 C CB -1.123 26.643 27.740 0.044 0.000 1.778 217 C HN 0.739 nan 8.230 nan 0.000 0.572 218 D N 0.395 120.857 120.400 0.104 0.000 2.328 218 D HA -0.045 4.595 4.640 -0.001 0.000 0.226 218 D C 0.775 177.147 176.300 0.121 0.000 1.066 218 D CA 0.168 54.242 54.000 0.122 0.000 0.861 218 D CB -0.500 40.400 40.800 0.166 0.000 0.912 218 D HN 0.454 nan 8.370 nan 0.000 0.521 219 K N -0.973 119.498 120.400 0.118 0.000 3.391 219 K HA -0.178 4.141 4.320 -0.001 0.000 0.307 219 K C -0.277 176.427 176.600 0.174 0.000 1.304 219 K CA 0.753 57.120 56.287 0.132 0.000 0.904 219 K CB -1.504 31.069 32.500 0.121 0.000 1.293 219 K HN 0.301 nan 8.250 nan 0.000 0.470 220 K N 0.306 120.820 120.400 0.190 0.000 2.267 220 K HA 0.693 5.012 4.320 -0.001 0.000 0.246 220 K C -0.637 176.108 176.600 0.241 0.000 0.954 220 K CA -0.435 55.960 56.287 0.179 0.000 0.824 220 K CB 2.060 34.624 32.500 0.106 0.000 1.167 220 K HN 0.165 nan 8.250 nan 0.000 0.431 221 A N 3.227 126.149 122.820 0.171 0.000 2.303 221 A HA 0.639 4.959 4.320 -0.001 0.000 0.320 221 A C -0.708 176.870 177.584 -0.011 0.000 1.192 221 A CA -0.706 51.414 52.037 0.139 0.000 0.821 221 A CB 0.496 19.610 19.000 0.189 0.000 1.188 221 A HN 0.667 nan 8.150 nan 0.000 0.492 222 M N 2.839 122.344 119.600 -0.158 0.000 2.321 222 M HA 0.393 4.873 4.480 -0.001 0.000 0.315 222 M C -1.076 174.799 176.300 -0.709 0.000 1.052 222 M CA -0.696 54.282 55.300 -0.538 0.000 0.936 222 M CB 2.132 34.192 32.600 -0.900 0.000 1.639 222 M HN 0.352 nan 8.290 nan 0.000 0.433 223 V N 2.311 121.816 119.914 -0.681 0.000 2.427 223 V HA 0.422 4.542 4.120 -0.001 0.000 0.286 223 V C -1.142 174.542 176.094 -0.684 0.000 1.034 223 V CA -0.334 61.645 62.300 -0.534 0.000 0.893 223 V CB 1.037 32.748 31.823 -0.186 0.000 0.982 223 V HN 0.786 nan 8.190 nan 0.000 0.452 224 W N 1.593 122.624 121.300 -0.448 0.000 2.689 224 W HA 0.507 5.166 4.660 -0.001 0.000 0.340 224 W C -0.260 176.189 176.519 -0.118 0.000 1.060 224 W CA -0.665 56.471 57.345 -0.348 0.000 1.218 224 W CB 1.005 30.012 29.460 -0.755 0.000 1.410 224 W HN 0.412 nan 8.180 nan 0.000 0.528 225 D N 2.430 123.017 120.400 0.312 0.000 2.347 225 D HA 0.191 4.831 4.640 -0.001 0.000 0.235 225 D C 0.649 177.222 176.300 0.455 0.000 1.149 225 D CA -0.047 54.125 54.000 0.286 0.000 0.850 225 D CB 1.191 42.110 40.800 0.199 0.000 1.061 225 D HN 0.421 nan 8.370 nan 0.000 0.487 226 M N 2.707 122.561 119.600 0.423 0.000 2.374 226 M HA -0.061 4.419 4.480 -0.001 0.000 0.264 226 M C 2.007 178.513 176.300 0.342 0.000 1.067 226 M CA 0.779 56.402 55.300 0.539 0.000 1.103 226 M CB 0.189 33.017 32.600 0.379 0.000 1.402 226 M HN 0.330 nan 8.290 nan 0.000 0.444 227 R N 0.219 120.854 120.500 0.225 0.000 2.073 227 R HA -0.101 4.238 4.340 -0.001 0.000 0.229 227 R C 2.237 178.596 176.300 0.097 0.000 1.120 227 R CA 1.886 58.064 56.100 0.130 0.000 0.967 227 R CB 0.026 30.386 30.300 0.100 0.000 0.862 227 R HN 0.389 nan 8.270 nan 0.000 0.436 228 S N -1.882 113.896 115.700 0.130 0.000 2.492 228 S HA 0.186 4.655 4.470 -0.001 0.000 0.218 228 S C 1.366 176.016 174.600 0.082 0.000 1.016 228 S CA 0.375 58.628 58.200 0.089 0.000 0.916 228 S CB 0.851 64.109 63.200 0.096 0.000 0.791 228 S HN 0.577 nan 8.310 nan 0.000 0.513 229 G N 1.662 110.563 108.800 0.168 0.000 2.184 229 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 229 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 229 G C -0.091 175.046 174.900 0.395 0.000 0.975 229 G CA 0.375 45.531 45.100 0.092 0.000 0.642 229 G HN 0.984 nan 8.290 nan 0.000 0.536 230 Q N -0.512 119.510 119.800 0.370 0.000 2.230 230 Q HA 0.600 4.940 4.340 -0.001 0.000 0.248 230 Q C 0.513 176.703 176.000 0.316 0.000 0.915 230 Q CA -0.510 55.489 55.803 0.327 0.000 0.900 230 Q CB 1.657 30.481 28.738 0.143 0.000 1.229 230 Q HN 0.642 nan 8.270 nan 0.000 0.439 231 C N 3.762 123.080 119.300 0.031 0.000 2.566 231 C HA 0.297 4.756 4.460 -0.001 0.000 0.393 231 C C 1.466 176.278 174.990 -0.297 0.000 1.309 231 C CA 0.008 58.709 59.018 -0.528 0.000 1.801 231 C CB -0.599 26.587 27.740 -0.924 0.000 2.493 231 C HN 0.807 nan 8.230 nan 0.000 0.575 232 V N 3.147 122.899 119.914 -0.271 0.000 3.125 232 V HA 0.281 4.400 4.120 -0.001 0.000 0.249 232 V C 0.570 176.541 176.094 -0.205 0.000 1.113 232 V CA 0.847 63.049 62.300 -0.162 0.000 1.106 232 V CB -0.823 30.961 31.823 -0.065 0.000 0.768 232 V HN 0.893 nan 8.190 nan 0.000 0.468 233 Q N 0.074 119.697 119.800 -0.295 0.000 2.284 233 Q HA 0.802 5.141 4.340 -0.001 0.000 0.269 233 Q C -1.170 174.519 176.000 -0.518 0.000 1.026 233 Q CA -0.013 55.572 55.803 -0.364 0.000 0.831 233 Q CB 2.498 31.130 28.738 -0.176 0.000 1.322 233 Q HN 0.593 nan 8.270 nan 0.000 0.419 234 A N 2.290 124.696 122.820 -0.690 0.000 2.386 234 A HA 0.903 5.223 4.320 -0.001 0.000 0.311 234 A C -1.586 175.506 177.584 -0.820 0.000 1.068 234 A CA -0.419 51.263 52.037 -0.592 0.000 0.743 234 A CB 0.884 19.630 19.000 -0.423 0.000 1.258 234 A HN 0.572 nan 8.150 nan 0.000 0.429 235 F N 0.255 120.076 119.950 -0.214 0.000 2.529 235 F HA 0.564 5.090 4.527 -0.001 0.000 0.320 235 F C 0.402 176.113 175.800 -0.149 0.000 1.118 235 F CA -0.168 57.686 58.000 -0.243 0.000 0.915 235 F CB 2.543 41.173 39.000 -0.616 0.000 1.161 235 F HN 0.665 nan 8.300 nan 0.000 0.445 236 E N 1.456 121.705 120.200 0.081 0.000 3.386 236 E HA 0.177 4.527 4.350 -0.001 0.000 0.236 236 E C -0.196 176.462 176.600 0.097 0.000 1.227 236 E CA -0.010 56.438 56.400 0.080 0.000 0.970 236 E CB 0.589 30.304 29.700 0.026 0.000 1.343 236 E HN 0.822 nan 8.360 nan 0.000 0.397 237 T N -2.213 112.417 114.554 0.127 0.000 2.958 237 T HA 0.169 4.518 4.350 -0.001 0.000 0.256 237 T C 0.786 175.498 174.700 0.019 0.000 0.983 237 T CA -0.210 61.928 62.100 0.063 0.000 0.924 237 T CB -0.058 68.841 68.868 0.052 0.000 1.136 237 T HN 0.207 nan 8.240 nan 0.000 0.506 238 H N 1.985 121.125 119.070 0.117 0.000 2.771 238 H HA 0.256 4.812 4.556 -0.001 0.000 0.364 238 H C 0.742 176.100 175.328 0.051 0.000 1.133 238 H CA 0.549 56.643 56.048 0.076 0.000 1.423 238 H CB 0.921 30.739 29.762 0.094 0.000 1.425 238 H HN 0.465 nan 8.280 nan 0.000 0.606 239 E N 0.421 120.734 120.200 0.188 0.000 2.472 239 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 239 E C 0.278 176.930 176.600 0.086 0.000 1.033 239 E CA -0.007 56.454 56.400 0.102 0.000 0.886 239 E CB 0.763 30.502 29.700 0.065 0.000 0.944 239 E HN 0.281 nan 8.360 nan 0.000 0.492 240 S N -0.301 115.456 115.700 0.096 0.000 2.843 240 S HA 0.143 4.612 4.470 -0.001 0.000 0.301 240 S C -1.648 172.970 174.600 0.031 0.000 1.206 240 S CA -0.882 57.351 58.200 0.055 0.000 0.875 240 S CB 0.807 64.029 63.200 0.037 0.000 1.248 240 S HN -0.086 nan 8.310 nan 0.000 0.555 241 D N 1.634 122.041 120.400 0.012 0.000 2.506 241 D HA 0.155 4.795 4.640 -0.001 0.000 0.234 241 D C -0.345 175.913 176.300 -0.070 0.000 1.143 241 D CA 0.431 54.429 54.000 -0.002 0.000 0.871 241 D CB 0.423 41.228 40.800 0.009 0.000 1.190 241 D HN 0.240 nan 8.370 nan 0.000 0.459 242 V N 4.210 124.091 119.914 -0.055 0.000 2.353 242 V HA 0.036 4.156 4.120 -0.001 0.000 0.264 242 V C 1.276 177.340 176.094 -0.051 0.000 1.049 242 V CA -0.477 61.761 62.300 -0.104 0.000 0.896 242 V CB 0.703 32.530 31.823 0.006 0.000 1.025 242 V HN 0.387 nan 8.190 nan 0.000 0.475 243 N N 2.190 120.847 118.700 -0.071 0.000 2.395 243 N HA 0.029 4.769 4.740 -0.001 0.000 0.175 243 N C 0.647 176.157 175.510 0.001 0.000 1.029 243 N CA 0.452 53.486 53.050 -0.027 0.000 0.897 243 N CB 0.622 39.081 38.487 -0.045 0.000 0.991 243 N HN 0.593 nan 8.380 nan 0.000 0.441 244 S N -0.108 115.592 115.700 0.000 0.000 2.536 244 S HA 0.600 5.069 4.470 -0.001 0.000 0.271 244 S C -1.300 173.353 174.600 0.089 0.000 1.134 244 S CA -0.700 57.524 58.200 0.040 0.000 0.897 244 S CB 1.157 64.363 63.200 0.011 0.000 1.094 244 S HN -0.026 nan 8.310 nan 0.000 0.473 245 V N 1.845 121.835 119.914 0.126 0.000 2.925 245 V HA 0.999 5.118 4.120 -0.001 0.000 0.311 245 V C -0.996 175.218 176.094 0.201 0.000 1.104 245 V CA -0.954 61.457 62.300 0.185 0.000 0.954 245 V CB 1.915 33.801 31.823 0.104 0.000 1.022 245 V HN 0.940 nan 8.190 nan 0.000 0.427 246 R N 1.988 122.658 120.500 0.285 0.000 2.522 246 R HA 0.527 4.866 4.340 -0.001 0.000 0.273 246 R C -1.877 174.728 176.300 0.507 0.000 1.133 246 R CA -0.523 55.795 56.100 0.363 0.000 0.969 246 R CB 1.241 31.737 30.300 0.326 0.000 1.235 246 R HN 0.846 nan 8.270 nan 0.000 0.433 247 Y N 3.118 123.672 120.300 0.423 0.000 2.511 247 Y HA 0.041 4.591 4.550 -0.001 0.000 0.332 247 Y C 0.320 176.380 175.900 0.267 0.000 1.177 247 Y CA 0.724 59.052 58.100 0.380 0.000 1.422 247 Y CB 0.407 39.006 38.460 0.231 0.000 1.271 247 Y HN 0.534 nan 8.280 nan 0.000 0.550 248 Y N 6.999 127.303 120.300 0.007 0.000 2.497 248 Y HA 0.087 4.637 4.550 -0.001 0.000 0.334 248 Y C -1.349 174.416 175.900 -0.225 0.000 1.199 248 Y CA -2.118 55.562 58.100 -0.699 0.000 1.425 248 Y CB 0.838 38.951 38.460 -0.577 0.000 1.291 248 Y HN 0.454 nan 8.280 nan 0.000 0.562 249 P HA -0.222 nan 4.420 nan 0.000 0.219 249 P C 1.272 178.456 177.300 -0.193 0.000 1.146 249 P CA 2.150 65.025 63.100 -0.375 0.000 0.808 249 P CB -0.063 31.373 31.700 -0.439 0.000 0.779 250 S N -1.246 114.371 115.700 -0.139 0.000 2.453 250 S HA 0.121 4.591 4.470 -0.001 0.000 0.231 250 S C 1.830 176.501 174.600 0.118 0.000 1.005 250 S CA 1.035 59.277 58.200 0.071 0.000 0.949 250 S CB -1.393 61.945 63.200 0.229 0.000 0.774 250 S HN 0.318 nan 8.310 nan 0.000 0.510 251 G N 0.957 109.869 108.800 0.186 0.000 2.176 251 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.253 251 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.253 251 G C 0.325 175.408 174.900 0.306 0.000 0.979 251 G CA 0.372 45.595 45.100 0.205 0.000 0.641 251 G HN 0.551 nan 8.290 nan 0.000 0.530 252 D N 0.650 121.215 120.400 0.275 0.000 2.349 252 D HA 0.539 5.179 4.640 -0.001 0.000 0.214 252 D C 1.108 177.502 176.300 0.156 0.000 1.063 252 D CA 1.184 55.302 54.000 0.196 0.000 0.847 252 D CB 0.679 41.550 40.800 0.118 0.000 0.933 252 D HN 0.979 nan 8.370 nan 0.000 0.513 253 A N 0.294 123.241 122.820 0.211 0.000 2.609 253 A HA 0.680 5.000 4.320 -0.001 0.000 0.291 253 A C -1.557 176.169 177.584 0.236 0.000 1.096 253 A CA -0.885 51.200 52.037 0.080 0.000 0.684 253 A CB 1.266 20.154 19.000 -0.185 0.000 1.282 253 A HN 0.051 nan 8.150 nan 0.000 0.412 254 F N -1.335 118.619 119.950 0.008 0.000 2.645 254 F HA 0.910 5.437 4.527 -0.001 0.000 0.310 254 F C -0.269 175.647 175.800 0.194 0.000 1.102 254 F CA -0.698 57.327 58.000 0.040 0.000 0.952 254 F CB 1.285 40.061 39.000 -0.373 0.000 1.326 254 F HN 1.024 nan 8.300 nan 0.000 0.456 255 A N 1.403 124.457 122.820 0.390 0.000 2.337 255 A HA 0.882 5.202 4.320 -0.001 0.000 0.331 255 A C -0.737 177.028 177.584 0.301 0.000 1.137 255 A CA -0.191 51.956 52.037 0.183 0.000 0.807 255 A CB 1.111 20.133 19.000 0.038 0.000 1.250 255 A HN 1.380 nan 8.150 nan 0.000 0.468 256 S N -0.150 115.702 115.700 0.253 0.000 2.599 256 S HA 0.867 5.336 4.470 -0.001 0.000 0.294 256 S C -0.196 174.499 174.600 0.158 0.000 1.094 256 S CA -0.185 58.201 58.200 0.309 0.000 0.931 256 S CB 1.736 65.273 63.200 0.561 0.000 1.093 256 S HN 1.723 nan 8.310 nan 0.000 0.488 257 G N -0.084 108.728 108.800 0.020 0.000 2.566 257 G HA2 0.625 4.585 3.960 -0.001 0.000 0.311 257 G HA3 0.625 4.585 3.960 -0.001 0.000 0.311 257 G C -1.070 173.698 174.900 -0.220 0.000 1.322 257 G CA -0.649 44.393 45.100 -0.095 0.000 0.969 257 G HN 0.889 nan 8.290 nan 0.000 0.490 258 S N 0.296 115.838 115.700 -0.264 0.000 2.599 258 S HA 0.326 4.796 4.470 -0.001 0.000 0.287 258 S C 0.707 175.235 174.600 -0.120 0.000 1.105 258 S CA -0.372 57.634 58.200 -0.325 0.000 0.899 258 S CB 2.033 64.836 63.200 -0.661 0.000 1.100 258 S HN 0.607 nan 8.310 nan 0.000 0.482 259 D N 1.255 121.610 120.400 -0.076 0.000 2.271 259 D HA -0.167 4.473 4.640 -0.001 0.000 0.207 259 D C 1.091 177.407 176.300 0.025 0.000 0.983 259 D CA 1.865 55.863 54.000 -0.004 0.000 0.878 259 D CB 0.001 40.807 40.800 0.010 0.000 0.920 259 D HN 0.665 nan 8.370 nan 0.000 0.479 260 D N -0.587 119.827 120.400 0.023 0.000 2.352 260 D HA 0.042 4.682 4.640 -0.001 0.000 0.232 260 D C 1.165 177.505 176.300 0.067 0.000 1.055 260 D CA 0.838 54.870 54.000 0.054 0.000 0.891 260 D CB -0.388 40.469 40.800 0.094 0.000 0.897 260 D HN 0.207 nan 8.370 nan 0.000 0.529 261 A N -1.028 121.848 122.820 0.094 0.000 3.201 261 A HA -0.161 4.159 4.320 -0.001 0.000 0.260 261 A C 0.873 178.574 177.584 0.194 0.000 1.222 261 A CA 1.361 53.503 52.037 0.176 0.000 1.124 261 A CB -2.819 16.248 19.000 0.111 0.000 1.155 261 A HN 0.789 nan 8.150 nan 0.000 0.924 262 T N -2.374 112.255 114.554 0.124 0.000 2.925 262 T HA 0.653 5.003 4.350 -0.001 0.000 0.285 262 T C 0.038 174.783 174.700 0.075 0.000 1.021 262 T CA -0.240 61.899 62.100 0.065 0.000 1.042 262 T CB 1.934 70.812 68.868 0.016 0.000 1.037 262 T HN 0.917 nan 8.240 nan 0.000 0.481 263 C N 1.834 121.104 119.300 -0.051 0.000 2.454 263 C HA 0.826 5.285 4.460 -0.001 0.000 0.336 263 C C 0.408 175.370 174.990 -0.046 0.000 1.189 263 C CA -0.907 58.107 59.018 -0.007 0.000 1.877 263 C CB 0.814 28.479 27.740 -0.126 0.000 2.348 263 C HN 0.952 nan 8.230 nan 0.000 0.508 264 R N 0.895 121.362 120.500 -0.053 0.000 2.771 264 R HA 0.726 5.066 4.340 -0.001 0.000 0.274 264 R C -1.664 174.364 176.300 -0.453 0.000 0.987 264 R CA -0.791 55.057 56.100 -0.420 0.000 0.908 264 R CB 1.786 31.660 30.300 -0.710 0.000 1.213 264 R HN 0.502 nan 8.270 nan 0.000 0.468 265 L N 2.141 122.981 121.223 -0.639 0.000 2.322 265 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 265 L C -1.607 174.694 176.870 -0.948 0.000 1.014 265 L CA -0.370 54.151 54.840 -0.532 0.000 0.815 265 L CB 1.057 43.007 42.059 -0.181 0.000 1.247 265 L HN 0.484 nan 8.230 nan 0.000 0.421 266 Y N 2.687 122.529 120.300 -0.763 0.000 2.364 266 Y HA 0.377 4.927 4.550 -0.001 0.000 0.340 266 Y C -0.285 175.240 175.900 -0.624 0.000 0.975 266 Y CA -0.789 56.758 58.100 -0.921 0.000 1.089 266 Y CB 1.534 38.952 38.460 -1.738 0.000 1.192 266 Y HN 0.510 nan 8.280 nan 0.000 0.454 267 D N 3.718 123.960 120.400 -0.264 0.000 2.347 267 D HA 0.171 4.810 4.640 -0.001 0.000 0.235 267 D C 0.391 176.703 176.300 0.019 0.000 1.149 267 D CA 0.070 53.994 54.000 -0.127 0.000 0.850 267 D CB 1.110 41.838 40.800 -0.120 0.000 1.061 267 D HN 0.662 nan 8.370 nan 0.000 0.487 268 L N 3.370 124.646 121.223 0.088 0.000 2.313 268 L HA 0.041 4.381 4.340 -0.001 0.000 0.214 268 L C 2.333 179.312 176.870 0.182 0.000 1.119 268 L CA 0.476 55.449 54.840 0.223 0.000 0.809 268 L CB 0.011 42.233 42.059 0.272 0.000 0.933 268 L HN 0.281 nan 8.230 nan 0.000 0.449 269 R N -0.081 120.490 120.500 0.118 0.000 2.127 269 R HA 0.084 4.423 4.340 -0.001 0.000 0.217 269 R C 2.174 178.532 176.300 0.096 0.000 1.074 269 R CA 0.989 57.146 56.100 0.095 0.000 0.991 269 R CB -0.140 30.200 30.300 0.066 0.000 0.895 269 R HN 0.243 nan 8.270 nan 0.000 0.450 270 A N 0.648 123.529 122.820 0.102 0.000 2.195 270 A HA 0.008 4.327 4.320 -0.001 0.000 0.210 270 A C 0.001 177.730 177.584 0.241 0.000 1.165 270 A CA 0.236 52.362 52.037 0.149 0.000 0.806 270 A CB 0.266 19.337 19.000 0.118 0.000 0.847 270 A HN 0.307 nan 8.150 nan 0.000 0.482 271 D N -0.799 119.733 120.400 0.220 0.000 2.872 271 D HA -0.147 4.492 4.640 -0.001 0.000 0.248 271 D C 0.004 176.507 176.300 0.338 0.000 1.104 271 D CA 1.389 55.574 54.000 0.309 0.000 0.784 271 D CB -1.329 39.589 40.800 0.197 0.000 1.036 271 D HN 0.916 nan 8.370 nan 0.000 0.426 272 R N -0.665 119.999 120.500 0.274 0.000 2.709 272 R HA 0.446 4.786 4.340 -0.001 0.000 0.270 272 R C -0.810 175.496 176.300 0.010 0.000 1.038 272 R CA -1.134 55.047 56.100 0.134 0.000 0.872 272 R CB 0.793 30.915 30.300 -0.298 0.000 1.259 272 R HN 0.038 nan 8.270 nan 0.000 0.473 273 E N 1.065 121.270 120.200 0.009 0.000 2.415 273 E HA 0.087 4.437 4.350 -0.001 0.000 0.263 273 E C 0.346 176.728 176.600 -0.364 0.000 0.995 273 E CA 0.140 56.348 56.400 -0.321 0.000 0.915 273 E CB 1.140 30.668 29.700 -0.287 0.000 0.951 273 E HN 0.532 nan 8.360 nan 0.000 0.449 274 V N 0.883 120.523 119.914 -0.457 0.000 3.562 274 V HA 0.579 4.699 4.120 -0.001 0.000 0.270 274 V C 0.155 176.018 176.094 -0.385 0.000 1.418 274 V CA 0.368 62.452 62.300 -0.360 0.000 1.033 274 V CB 0.378 32.023 31.823 -0.296 0.000 0.820 274 V HN 0.538 nan 8.190 nan 0.000 0.441 275 A N 0.325 122.827 122.820 -0.530 0.000 2.549 275 A HA 0.873 5.192 4.320 -0.001 0.000 0.297 275 A C -1.290 175.782 177.584 -0.854 0.000 1.061 275 A CA -0.535 51.103 52.037 -0.665 0.000 0.690 275 A CB 1.734 20.276 19.000 -0.763 0.000 1.287 275 A HN 0.311 nan 8.150 nan 0.000 0.402 276 I N 1.678 121.759 120.570 -0.814 0.000 2.418 276 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 276 I C -1.490 174.110 176.117 -0.862 0.000 1.008 276 I CA -0.446 60.412 61.300 -0.737 0.000 1.104 276 I CB 1.586 39.325 38.000 -0.435 0.000 1.264 276 I HN 0.609 nan 8.210 nan 0.000 0.438 277 Y N 5.070 125.017 120.300 -0.589 0.000 2.434 277 Y HA 0.540 5.090 4.550 -0.001 0.000 0.341 277 Y C 0.549 175.826 175.900 -1.037 0.000 0.965 277 Y CA -0.540 56.916 58.100 -1.074 0.000 1.205 277 Y CB 1.088 38.524 38.460 -1.706 0.000 1.121 277 Y HN 0.570 nan 8.280 nan 0.000 0.507 278 S N 2.440 117.837 115.700 -0.505 0.000 2.625 278 S HA 0.828 5.298 4.470 -0.001 0.000 0.271 278 S C -1.432 173.275 174.600 0.177 0.000 1.161 278 S CA -1.171 56.975 58.200 -0.090 0.000 0.820 278 S CB 2.938 66.088 63.200 -0.083 0.000 1.137 278 S HN 0.546 nan 8.310 nan 0.000 0.470 279 K N -0.243 120.272 120.400 0.192 0.000 2.562 279 K HA 0.358 4.678 4.320 -0.001 0.000 0.267 279 K C 0.077 176.714 176.600 0.060 0.000 0.938 279 K CA -0.483 55.890 56.287 0.144 0.000 0.840 279 K CB 1.756 34.364 32.500 0.180 0.000 1.390 279 K HN 0.776 nan 8.250 nan 0.000 0.428 280 E N 0.057 120.273 120.200 0.026 0.000 2.204 280 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 280 E C 1.004 177.599 176.600 -0.009 0.000 0.990 280 E CA 1.656 58.056 56.400 0.000 0.000 0.821 280 E CB 0.136 29.832 29.700 -0.006 0.000 0.750 280 E HN 0.607 nan 8.360 nan 0.000 0.477 281 S N 0.137 115.837 115.700 -0.001 0.000 2.562 281 S HA 0.067 4.536 4.470 -0.001 0.000 0.221 281 S C 0.830 175.423 174.600 -0.011 0.000 0.975 281 S CA -0.047 58.149 58.200 -0.005 0.000 0.918 281 S CB -0.034 63.164 63.200 -0.003 0.000 0.772 281 S HN 0.054 nan 8.310 nan 0.000 0.531 282 I N 2.750 123.312 120.570 -0.014 0.000 2.337 282 I HA 0.374 4.543 4.170 -0.001 0.000 0.285 282 I C 0.626 176.729 176.117 -0.023 0.000 1.041 282 I CA -0.500 60.782 61.300 -0.031 0.000 1.199 282 I CB 1.259 39.235 38.000 -0.040 0.000 1.370 282 I HN 0.311 nan 8.210 nan 0.000 0.470 283 I N 0.938 121.452 120.570 -0.092 0.000 4.227 283 I HA 0.360 4.530 4.170 -0.001 0.000 0.334 283 I C -0.231 175.661 176.117 -0.375 0.000 1.341 283 I CA -0.024 61.121 61.300 -0.258 0.000 1.123 283 I CB 0.314 38.083 38.000 -0.386 0.000 1.097 283 I HN 0.090 nan 8.210 nan 0.000 0.399 284 F N 2.408 122.398 119.950 0.067 0.000 2.408 284 F HA 0.707 5.233 4.527 -0.001 0.000 0.325 284 F C 1.457 177.374 175.800 0.195 0.000 1.082 284 F CA -0.645 57.414 58.000 0.098 0.000 1.032 284 F CB 0.666 39.704 39.000 0.063 0.000 1.259 284 F HN -0.108 nan 8.300 nan 0.000 0.503 285 G N 0.273 109.261 108.800 0.314 0.000 2.432 285 G HA2 0.395 4.355 3.960 -0.001 0.000 0.239 285 G HA3 0.395 4.355 3.960 -0.001 0.000 0.239 285 G C -0.740 174.214 174.900 0.089 0.000 1.291 285 G CA -0.394 44.804 45.100 0.164 0.000 0.863 285 G HN 0.861 nan 8.290 nan 0.000 0.560 286 A N 1.428 124.174 122.820 -0.123 0.000 2.320 286 A HA 0.533 4.852 4.320 -0.001 0.000 0.287 286 A C 1.345 178.764 177.584 -0.274 0.000 1.181 286 A CA 0.204 51.930 52.037 -0.519 0.000 0.831 286 A CB 0.820 19.474 19.000 -0.576 0.000 1.102 286 A HN 1.344 nan 8.150 nan 0.000 0.513 287 S N 1.080 116.627 115.700 -0.255 0.000 2.492 287 S HA 0.266 4.736 4.470 -0.001 0.000 0.218 287 S C 0.471 175.015 174.600 -0.093 0.000 1.016 287 S CA 0.600 58.720 58.200 -0.133 0.000 0.916 287 S CB -0.281 62.848 63.200 -0.118 0.000 0.791 287 S HN 1.741 nan 8.310 nan 0.000 0.513 288 S N 0.318 115.941 115.700 -0.127 0.000 2.548 288 S HA 0.636 5.106 4.470 -0.001 0.000 0.278 288 S C -1.048 173.505 174.600 -0.078 0.000 1.150 288 S CA -0.370 57.797 58.200 -0.055 0.000 0.907 288 S CB 1.254 64.450 63.200 -0.007 0.000 1.108 288 S HN 1.220 nan 8.310 nan 0.000 0.459 289 V N -0.981 118.910 119.914 -0.038 0.000 2.925 289 V HA 0.985 5.104 4.120 -0.001 0.000 0.311 289 V C -1.642 174.433 176.094 -0.032 0.000 1.104 289 V CA -0.437 61.820 62.300 -0.072 0.000 0.954 289 V CB 1.942 33.690 31.823 -0.126 0.000 1.022 289 V HN 1.051 nan 8.190 nan 0.000 0.427 290 D N 1.488 121.851 120.400 -0.062 0.000 2.655 290 D HA 0.555 5.194 4.640 -0.001 0.000 0.229 290 D C -1.546 174.741 176.300 -0.021 0.000 1.229 290 D CA -0.302 53.707 54.000 0.015 0.000 0.807 290 D CB 2.195 43.064 40.800 0.115 0.000 1.514 290 D HN 0.475 nan 8.370 nan 0.000 0.444 291 F N 1.029 121.074 119.950 0.159 0.000 2.379 291 F HA 0.333 4.859 4.527 -0.001 0.000 0.332 291 F C 1.502 177.404 175.800 0.171 0.000 1.096 291 F CA -0.421 57.673 58.000 0.155 0.000 1.105 291 F CB 1.333 40.387 39.000 0.089 0.000 1.189 291 F HN 0.168 nan 8.300 nan 0.000 0.515 292 S N 2.756 118.719 115.700 0.439 0.000 2.596 292 S HA 0.068 4.538 4.470 -0.001 0.000 0.260 292 S C 1.239 175.948 174.600 0.182 0.000 1.336 292 S CA -0.679 57.712 58.200 0.318 0.000 0.993 292 S CB 0.502 63.924 63.200 0.370 0.000 0.923 292 S HN 0.836 nan 8.310 nan 0.000 0.567 293 L N 1.324 122.609 121.223 0.103 0.000 2.043 293 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 293 L C 2.582 179.437 176.870 -0.024 0.000 1.075 293 L CA 2.287 57.143 54.840 0.027 0.000 0.752 293 L CB -0.702 41.364 42.059 0.012 0.000 0.891 293 L HN 0.989 nan 8.230 nan 0.000 0.432 294 S N -1.233 114.471 115.700 0.008 0.000 2.522 294 S HA 0.128 4.597 4.470 -0.001 0.000 0.227 294 S C 1.554 176.086 174.600 -0.112 0.000 0.986 294 S CA 0.401 58.581 58.200 -0.032 0.000 0.929 294 S CB 0.031 63.254 63.200 0.037 0.000 0.769 294 S HN 0.792 nan 8.310 nan 0.000 0.529 295 G N 1.627 110.379 108.800 -0.081 0.000 2.179 295 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.260 295 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.260 295 G C 0.868 175.948 174.900 0.300 0.000 0.977 295 G CA 0.485 45.533 45.100 -0.086 0.000 0.641 295 G HN 0.590 nan 8.290 nan 0.000 0.533 296 R N -0.062 120.560 120.500 0.204 0.000 2.148 296 R HA 0.343 4.683 4.340 -0.001 0.000 0.223 296 R C 1.035 177.399 176.300 0.106 0.000 1.088 296 R CA 1.060 57.262 56.100 0.170 0.000 0.985 296 R CB -0.155 30.214 30.300 0.116 0.000 0.880 296 R HN 0.462 nan 8.270 nan 0.000 0.451 297 L N 0.805 122.085 121.223 0.095 0.000 2.346 297 L HA 0.465 4.804 4.340 -0.001 0.000 0.274 297 L C -1.194 175.612 176.870 -0.107 0.000 1.007 297 L CA -1.343 53.420 54.840 -0.129 0.000 0.818 297 L CB 1.984 43.866 42.059 -0.296 0.000 1.284 297 L HN -0.019 nan 8.230 nan 0.000 0.424 298 L N 2.641 123.656 121.223 -0.347 0.000 2.325 298 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 298 L C -1.143 175.475 176.870 -0.420 0.000 1.004 298 L CA 0.129 54.727 54.840 -0.403 0.000 0.823 298 L CB 1.092 42.810 42.059 -0.567 0.000 1.236 298 L HN 0.203 nan 8.230 nan 0.000 0.415 299 F N 4.319 124.092 119.950 -0.295 0.000 2.404 299 F HA 0.751 5.278 4.527 -0.001 0.000 0.345 299 F C 0.579 176.231 175.800 -0.246 0.000 1.110 299 F CA -0.152 57.633 58.000 -0.359 0.000 1.130 299 F CB 1.646 40.289 39.000 -0.595 0.000 1.129 299 F HN 0.603 nan 8.300 nan 0.000 0.500 300 A N 2.007 124.824 122.820 -0.006 0.000 2.422 300 A HA 0.771 5.090 4.320 -0.001 0.000 0.302 300 A C -0.419 177.150 177.584 -0.025 0.000 1.041 300 A CA -0.556 51.460 52.037 -0.036 0.000 0.708 300 A CB 1.072 20.075 19.000 0.004 0.000 1.257 300 A HN 0.896 nan 8.150 nan 0.000 0.414 301 G N 0.225 108.943 108.800 -0.136 0.000 2.389 301 G HA2 0.601 4.561 3.960 -0.001 0.000 0.328 301 G HA3 0.601 4.561 3.960 -0.001 0.000 0.328 301 G C -1.213 173.562 174.900 -0.208 0.000 1.133 301 G CA -0.265 44.819 45.100 -0.028 0.000 0.891 301 G HN 0.509 nan 8.290 nan 0.000 0.485 302 Y N -0.245 120.061 120.300 0.009 0.000 2.602 302 Y HA 0.314 4.864 4.550 -0.001 0.000 0.342 302 Y C 1.165 177.059 175.900 -0.010 0.000 1.029 302 Y CA -1.179 56.934 58.100 0.021 0.000 1.080 302 Y CB 2.006 40.501 38.460 0.058 0.000 1.284 302 Y HN 0.411 nan 8.280 nan 0.000 0.485 303 N N 0.788 119.575 118.700 0.144 0.000 2.520 303 N HA -0.116 4.623 4.740 -0.001 0.000 0.185 303 N C 0.525 175.995 175.510 -0.067 0.000 1.068 303 N CA 1.123 54.172 53.050 -0.002 0.000 0.911 303 N CB -0.185 38.315 38.487 0.021 0.000 0.961 303 N HN 0.691 nan 8.380 nan 0.000 0.446 304 D N -0.884 119.455 120.400 -0.101 0.000 2.336 304 D HA -0.083 4.557 4.640 -0.001 0.000 0.228 304 D C -0.037 176.126 176.300 -0.229 0.000 1.120 304 D CA -0.537 53.184 54.000 -0.465 0.000 0.839 304 D CB -0.733 39.794 40.800 -0.455 0.000 0.932 304 D HN 0.456 nan 8.370 nan 0.000 0.509 305 Y N -1.674 118.615 120.300 -0.019 0.000 4.936 305 Y HA -0.313 4.236 4.550 -0.001 0.000 0.266 305 Y C 0.704 176.679 175.900 0.125 0.000 0.909 305 Y CA 0.309 58.448 58.100 0.066 0.000 1.828 305 Y CB -2.422 36.097 38.460 0.099 0.000 1.283 305 Y HN 0.313 nan 8.280 nan 0.000 0.511 306 T N -0.509 114.158 114.554 0.188 0.000 2.944 306 T HA 0.797 5.147 4.350 -0.001 0.000 0.284 306 T C -0.407 174.334 174.700 0.069 0.000 1.010 306 T CA -0.727 61.379 62.100 0.009 0.000 1.025 306 T CB 2.695 71.420 68.868 -0.238 0.000 1.079 306 T HN 0.202 nan 8.240 nan 0.000 0.516 307 I N 2.111 122.630 120.570 -0.087 0.000 2.406 307 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 307 I C -0.172 175.823 176.117 -0.204 0.000 0.999 307 I CA -0.836 60.432 61.300 -0.054 0.000 1.124 307 I CB 1.667 39.565 38.000 -0.170 0.000 1.289 307 I HN 0.608 nan 8.210 nan 0.000 0.441 308 N N 5.322 123.960 118.700 -0.103 0.000 2.362 308 N HA 0.541 5.280 4.740 -0.001 0.000 0.298 308 N C -1.153 174.018 175.510 -0.564 0.000 1.048 308 N CA -0.449 52.352 53.050 -0.415 0.000 0.858 308 N CB 2.848 41.042 38.487 -0.489 0.000 1.218 308 N HN 0.141 nan 8.380 nan 0.000 0.488 309 V N 1.913 121.329 119.914 -0.831 0.000 2.448 309 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 309 V C -0.848 174.656 176.094 -0.983 0.000 1.025 309 V CA -0.765 60.990 62.300 -0.908 0.000 0.859 309 V CB 1.026 32.303 31.823 -0.910 0.000 0.988 309 V HN 0.571 nan 8.190 nan 0.000 0.431 310 W N 1.570 122.533 121.300 -0.561 0.000 2.573 310 W HA 0.461 5.121 4.660 -0.000 0.000 0.326 310 W C 0.043 176.286 176.519 -0.461 0.000 1.049 310 W CA -0.565 56.498 57.345 -0.469 0.000 1.220 310 W CB 1.094 30.181 29.460 -0.621 0.000 1.373 310 W HN 0.460 nan 8.180 nan 0.000 0.507 311 D N 2.141 122.506 120.400 -0.059 0.000 2.344 311 D HA 0.030 4.670 4.640 -0.001 0.000 0.253 311 D C 0.971 177.299 176.300 0.046 0.000 1.255 311 D CA 0.257 54.230 54.000 -0.045 0.000 0.894 311 D CB 1.624 42.416 40.800 -0.012 0.000 1.067 311 D HN 0.217 nan 8.370 nan 0.000 0.492 312 V N 4.870 124.787 119.914 0.004 0.000 2.392 312 V HA -0.240 3.879 4.120 -0.001 0.000 0.249 312 V C 2.328 178.557 176.094 0.225 0.000 1.059 312 V CA 1.410 63.767 62.300 0.096 0.000 1.051 312 V CB -0.306 31.645 31.823 0.214 0.000 0.658 312 V HN 0.622 nan 8.190 nan 0.000 0.455 313 L N -1.095 120.212 121.223 0.139 0.000 2.202 313 L HA 0.007 4.347 4.340 -0.001 0.000 0.205 313 L C 2.324 179.249 176.870 0.092 0.000 1.083 313 L CA 1.183 56.080 54.840 0.095 0.000 0.790 313 L CB -0.403 41.698 42.059 0.069 0.000 0.942 313 L HN 0.226 nan 8.230 nan 0.000 0.452 314 K N -0.492 119.972 120.400 0.106 0.000 2.348 314 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 314 K C 1.336 178.006 176.600 0.116 0.000 1.052 314 K CA 0.690 57.031 56.287 0.090 0.000 1.004 314 K CB 0.877 33.415 32.500 0.064 0.000 0.873 314 K HN 0.325 nan 8.250 nan 0.000 0.523 315 G N 1.433 110.358 108.800 0.208 0.000 2.241 315 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 315 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 315 G C 0.169 175.279 174.900 0.350 0.000 0.998 315 G CA 0.219 45.483 45.100 0.274 0.000 0.621 315 G HN 0.278 nan 8.290 nan 0.000 0.519 316 S N 1.468 117.303 115.700 0.224 0.000 2.564 316 S HA 0.496 4.965 4.470 -0.001 0.000 0.278 316 S C 0.598 175.282 174.600 0.139 0.000 1.333 316 S CA -0.452 57.846 58.200 0.164 0.000 1.048 316 S CB 1.578 64.805 63.200 0.044 0.000 0.900 316 S HN 0.492 nan 8.310 nan 0.000 0.505 317 R N 1.993 122.468 120.500 -0.043 0.000 2.316 317 R HA 0.189 4.528 4.340 -0.001 0.000 0.314 317 R C 0.300 176.365 176.300 -0.391 0.000 1.069 317 R CA 0.029 55.791 56.100 -0.563 0.000 0.959 317 R CB 0.398 30.245 30.300 -0.754 0.000 0.987 317 R HN 0.573 nan 8.270 nan 0.000 0.446 318 V N 1.923 121.555 119.914 -0.471 0.000 2.825 318 V HA 0.062 4.182 4.120 -0.001 0.000 0.246 318 V C 0.292 176.191 176.094 -0.324 0.000 1.068 318 V CA 1.093 63.170 62.300 -0.372 0.000 1.088 318 V CB 0.461 31.981 31.823 -0.505 0.000 0.733 318 V HN 0.670 nan 8.190 nan 0.000 0.468 319 S N -0.950 114.501 115.700 -0.415 0.000 2.537 319 S HA 0.633 5.102 4.470 -0.001 0.000 0.270 319 S C -1.040 173.334 174.600 -0.377 0.000 1.142 319 S CA -0.305 57.720 58.200 -0.291 0.000 0.870 319 S CB 2.800 65.885 63.200 -0.192 0.000 1.112 319 S HN 0.230 nan 8.310 nan 0.000 0.466 320 I N 2.782 123.178 120.570 -0.290 0.000 2.465 320 I HA 0.596 4.766 4.170 -0.001 0.000 0.291 320 I C -1.850 174.024 176.117 -0.405 0.000 1.014 320 I CA -1.045 60.014 61.300 -0.402 0.000 1.093 320 I CB 0.800 38.551 38.000 -0.414 0.000 1.267 320 I HN 0.551 nan 8.210 nan 0.000 0.431 321 L N 7.626 128.552 121.223 -0.495 0.000 2.341 321 L HA 0.541 4.881 4.340 -0.001 0.000 0.278 321 L C -1.181 175.447 176.870 -0.404 0.000 1.005 321 L CA -0.481 54.155 54.840 -0.339 0.000 0.818 321 L CB 1.588 43.416 42.059 -0.384 0.000 1.259 321 L HN 0.455 nan 8.230 nan 0.000 0.418 322 F N 0.551 120.603 119.950 0.170 0.000 2.507 322 F HA 0.806 5.332 4.527 -0.001 0.000 0.327 322 F C 0.987 176.981 175.800 0.323 0.000 1.068 322 F CA -0.100 58.026 58.000 0.210 0.000 0.965 322 F CB 2.069 41.149 39.000 0.133 0.000 1.192 322 F HN 0.568 nan 8.300 nan 0.000 0.476 323 G N -0.449 108.614 108.800 0.439 0.000 4.203 323 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.197 323 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.197 323 G C -0.230 174.746 174.900 0.127 0.000 1.112 323 G CA -0.556 44.688 45.100 0.238 0.000 0.856 323 G HN 0.528 nan 8.290 nan 0.000 0.317 324 H N 1.348 120.585 119.070 0.278 0.000 2.771 324 H HA 0.338 4.894 4.556 -0.001 0.000 0.364 324 H C 0.477 175.862 175.328 0.094 0.000 1.133 324 H CA 0.759 56.903 56.048 0.159 0.000 1.423 324 H CB 1.226 31.087 29.762 0.166 0.000 1.425 324 H HN 0.449 nan 8.280 nan 0.000 0.606 325 E N 0.690 120.945 120.200 0.091 0.000 2.501 325 E HA 0.082 4.432 4.350 -0.001 0.000 0.201 325 E C 0.133 176.396 176.600 -0.561 0.000 1.016 325 E CA -0.108 56.248 56.400 -0.074 0.000 0.920 325 E CB 0.662 30.348 29.700 -0.024 0.000 1.023 325 E HN 0.387 nan 8.360 nan 0.000 0.474 326 N N 0.335 118.556 118.700 -0.798 0.000 3.277 326 N HA 0.184 4.924 4.740 -0.001 0.000 0.278 326 N C -1.193 173.900 175.510 -0.696 0.000 1.544 326 N CA -0.666 51.659 53.050 -1.207 0.000 0.869 326 N CB 1.139 39.424 38.487 -0.337 0.000 1.584 326 N HN -0.147 nan 8.380 nan 0.000 0.564 327 R N 0.381 120.653 120.500 -0.380 0.000 2.566 327 R HA 0.074 4.413 4.340 -0.001 0.000 0.273 327 R C -0.305 175.827 176.300 -0.281 0.000 0.981 327 R CA 0.105 56.029 56.100 -0.293 0.000 1.091 327 R CB 0.063 29.817 30.300 -0.910 0.000 0.924 327 R HN 0.207 nan 8.270 nan 0.000 0.411 328 V N 3.262 123.091 119.914 -0.141 0.000 2.427 328 V HA -0.023 4.097 4.120 -0.001 0.000 0.268 328 V C 1.306 177.306 176.094 -0.156 0.000 1.046 328 V CA 0.410 62.625 62.300 -0.142 0.000 0.970 328 V CB 1.284 33.111 31.823 0.008 0.000 1.001 328 V HN 0.973 nan 8.190 nan 0.000 0.476 329 S N 2.195 117.824 115.700 -0.118 0.000 2.502 329 S HA 0.173 4.643 4.470 -0.001 0.000 0.215 329 S C 0.692 175.306 174.600 0.024 0.000 1.009 329 S CA 0.252 58.423 58.200 -0.048 0.000 0.908 329 S CB 0.598 63.866 63.200 0.113 0.000 0.801 329 S HN 0.720 nan 8.310 nan 0.000 0.505 330 T N 0.498 115.072 114.554 0.034 0.000 2.942 330 T HA 0.622 4.972 4.350 -0.001 0.000 0.327 330 T C -2.324 172.440 174.700 0.106 0.000 1.360 330 T CA -0.626 61.518 62.100 0.073 0.000 1.055 330 T CB 1.648 70.569 68.868 0.088 0.000 1.261 330 T HN 0.357 nan 8.240 nan 0.000 0.485 331 L N 3.934 125.236 121.223 0.131 0.000 2.614 331 L HA 0.741 5.080 4.340 -0.001 0.000 0.264 331 L C -1.567 175.431 176.870 0.213 0.000 0.940 331 L CA -0.603 54.354 54.840 0.195 0.000 0.903 331 L CB 1.377 43.514 42.059 0.132 0.000 1.306 331 L HN 0.579 nan 8.230 nan 0.000 0.410 332 R N 3.651 124.346 120.500 0.323 0.000 2.621 332 R HA 0.563 4.903 4.340 -0.001 0.000 0.284 332 R C -1.215 175.374 176.300 0.482 0.000 0.998 332 R CA -0.777 55.550 56.100 0.378 0.000 0.895 332 R CB 2.355 32.934 30.300 0.465 0.000 1.195 332 R HN 0.371 nan 8.270 nan 0.000 0.450 333 V N 2.252 122.305 119.914 0.232 0.000 2.686 333 V HA 0.122 4.242 4.120 -0.001 0.000 0.295 333 V C 1.055 177.017 176.094 -0.219 0.000 1.055 333 V CA -0.247 62.081 62.300 0.047 0.000 1.050 333 V CB 1.463 33.265 31.823 -0.035 0.000 0.984 333 V HN 0.952 nan 8.190 nan 0.000 0.482 334 S N 4.977 120.288 115.700 -0.648 0.000 2.584 334 S HA 0.204 4.674 4.470 -0.001 0.000 0.270 334 S C -1.687 172.519 174.600 -0.658 0.000 1.346 334 S CA -0.782 56.538 58.200 -1.466 0.000 1.018 334 S CB 0.700 62.888 63.200 -1.687 0.000 0.899 334 S HN 0.575 nan 8.310 nan 0.000 0.542 335 P HA -0.091 nan 4.420 nan 0.000 0.219 335 P C 0.589 177.785 177.300 -0.173 0.000 1.146 335 P CA 1.398 64.366 63.100 -0.221 0.000 0.808 335 P CB -0.105 31.510 31.700 -0.142 0.000 0.779 336 D N -2.470 117.801 120.400 -0.215 0.000 2.363 336 D HA 0.135 4.774 4.640 -0.001 0.000 0.214 336 D C 1.214 177.441 176.300 -0.122 0.000 1.093 336 D CA 0.148 54.063 54.000 -0.140 0.000 0.837 336 D CB -0.951 39.776 40.800 -0.122 0.000 0.948 336 D HN 0.132 nan 8.370 nan 0.000 0.507 337 G N 0.830 109.538 108.800 -0.154 0.000 2.179 337 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.257 337 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.257 337 G C 0.976 175.841 174.900 -0.058 0.000 1.010 337 G CA 1.073 46.121 45.100 -0.087 0.000 0.736 337 G HN 0.592 nan 8.290 nan 0.000 0.513 338 T N -3.818 110.671 114.554 -0.108 0.000 3.065 338 T HA 0.699 5.048 4.350 -0.001 0.000 0.252 338 T C 0.952 175.638 174.700 -0.023 0.000 1.099 338 T CA 1.367 63.436 62.100 -0.051 0.000 1.063 338 T CB 0.632 69.464 68.868 -0.059 0.000 0.948 338 T HN 1.860 nan 8.240 nan 0.000 0.506 339 A N 0.954 123.730 122.820 -0.072 0.000 2.581 339 A HA 0.730 5.050 4.320 -0.001 0.000 0.290 339 A C -1.689 175.926 177.584 0.052 0.000 1.119 339 A CA -1.299 50.742 52.037 0.008 0.000 0.670 339 A CB 0.847 19.869 19.000 0.037 0.000 1.280 339 A HN 0.611 nan 8.150 nan 0.000 0.425 340 F N -1.167 118.814 119.950 0.052 0.000 2.603 340 F HA 0.784 5.311 4.527 -0.001 0.000 0.317 340 F C -0.612 175.445 175.800 0.429 0.000 1.066 340 F CA -1.240 56.829 58.000 0.116 0.000 0.941 340 F CB 1.108 39.926 39.000 -0.304 0.000 1.291 340 F HN 0.808 nan 8.300 nan 0.000 0.472 341 C N 2.885 122.552 119.300 0.611 0.000 2.417 341 C HA 0.863 5.322 4.460 -0.001 0.000 0.324 341 C C -0.449 174.800 174.990 0.431 0.000 1.240 341 C CA 0.033 59.262 59.018 0.351 0.000 1.632 341 C CB 0.446 28.200 27.740 0.024 0.000 2.241 341 C HN 1.072 nan 8.230 nan 0.000 0.499 342 S N 4.288 120.261 115.700 0.455 0.000 2.482 342 S HA 0.840 5.310 4.470 -0.001 0.000 0.303 342 S C -0.199 174.555 174.600 0.256 0.000 1.091 342 S CA -0.324 58.140 58.200 0.439 0.000 1.057 342 S CB 1.604 65.218 63.200 0.691 0.000 1.031 342 S HN 1.389 nan 8.310 nan 0.000 0.485 343 G N 0.312 109.170 108.800 0.096 0.000 2.432 343 G HA2 0.641 4.601 3.960 -0.001 0.000 0.331 343 G HA3 0.641 4.601 3.960 -0.001 0.000 0.331 343 G C -0.931 173.891 174.900 -0.130 0.000 1.170 343 G CA -0.761 44.343 45.100 0.007 0.000 0.943 343 G HN 0.927 nan 8.290 nan 0.000 0.483 344 S N -0.413 115.208 115.700 -0.132 0.000 2.564 344 S HA 0.392 4.861 4.470 -0.001 0.000 0.274 344 S C -0.222 174.464 174.600 0.144 0.000 1.124 344 S CA -0.674 57.426 58.200 -0.165 0.000 0.869 344 S CB 0.848 63.721 63.200 -0.544 0.000 1.105 344 S HN 0.507 nan 8.310 nan 0.000 0.472 345 W N 2.017 123.257 121.300 -0.100 0.000 2.632 345 W HA 0.048 4.707 4.660 -0.001 0.000 0.248 345 W C 1.449 177.979 176.519 0.018 0.000 1.259 345 W CA 0.812 58.136 57.345 -0.036 0.000 1.288 345 W CB -0.746 28.689 29.460 -0.041 0.000 1.136 345 W HN 0.857 nan 8.180 nan 0.000 0.640 346 D N -2.025 118.465 120.400 0.150 0.000 2.352 346 D HA -0.149 4.490 4.640 -0.001 0.000 0.232 346 D C 0.543 176.884 176.300 0.067 0.000 1.055 346 D CA 0.797 54.804 54.000 0.013 0.000 0.891 346 D CB -1.080 39.713 40.800 -0.012 0.000 0.897 346 D HN 0.488 nan 8.370 nan 0.000 0.529 347 H N -2.349 116.748 119.070 0.045 0.000 3.628 347 H HA -0.146 4.410 4.556 -0.001 0.000 0.173 347 H C -0.082 175.315 175.328 0.116 0.000 0.941 347 H CA 0.660 56.742 56.048 0.057 0.000 1.224 347 H CB -1.957 27.833 29.762 0.046 0.000 0.992 347 H HN 0.492 nan 8.280 nan 0.000 0.383 348 T N -0.678 114.005 114.554 0.217 0.000 2.930 348 T HA 0.732 5.081 4.350 -0.001 0.000 0.290 348 T C -0.288 174.495 174.700 0.139 0.000 1.052 348 T CA -1.052 61.145 62.100 0.162 0.000 1.017 348 T CB 2.951 71.889 68.868 0.116 0.000 1.137 348 T HN 0.128 nan 8.240 nan 0.000 0.511 349 L N 0.615 121.845 121.223 0.012 0.000 2.354 349 L HA 0.714 5.054 4.340 -0.001 0.000 0.269 349 L C 0.299 177.121 176.870 -0.080 0.000 1.005 349 L CA -0.904 53.930 54.840 -0.010 0.000 0.819 349 L CB 2.032 43.974 42.059 -0.196 0.000 1.311 349 L HN 0.639 nan 8.230 nan 0.000 0.423 350 R N 0.796 121.295 120.500 -0.002 0.000 2.599 350 R HA 0.757 5.097 4.340 -0.001 0.000 0.295 350 R C -1.491 174.640 176.300 -0.282 0.000 0.963 350 R CA -0.881 55.043 56.100 -0.294 0.000 0.883 350 R CB 2.467 32.422 30.300 -0.575 0.000 1.171 350 R HN 0.300 nan 8.270 nan 0.000 0.450 351 V N 2.982 122.668 119.914 -0.380 0.000 2.398 351 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 351 V C -0.945 174.938 176.094 -0.352 0.000 1.026 351 V CA -0.684 61.494 62.300 -0.204 0.000 0.868 351 V CB 0.932 32.726 31.823 -0.048 0.000 0.982 351 V HN 0.637 nan 8.190 nan 0.000 0.443 352 W N 3.099 124.127 121.300 -0.453 0.000 2.666 352 W HA 0.856 5.516 4.660 -0.000 0.000 0.334 352 W C 0.083 176.448 176.519 -0.256 0.000 1.051 352 W CA -0.317 56.761 57.345 -0.446 0.000 1.224 352 W CB 1.907 30.850 29.460 -0.861 0.000 1.405 352 W HN 0.745 nan 8.180 nan 0.000 0.513 353 A N 0.000 122.906 122.820 0.144 0.000 2.254 353 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 353 A CA 0.000 52.123 52.037 0.143 0.000 0.836 353 A CB 0.000 19.050 19.000 0.083 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486