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 1q7t_1_A DATA FIRST_RESID -12 DATA SEQUENCE DIPTTENLYF QGAMSETPRL LFVHAHPDDE SLSNGATIAH YTSRGAQVHV DATA SEQUENCE VTCTLGEEGE VIGDRWAQLT ADHADQLGGY RIGELTAALR ALGVSAPIYL DATA SEQUENCE GGAGRWRDSG MAGTDQRSQR RFVDADPRQT VGALVAIIRE LRPHVVVTYD DATA SEQUENCE PNGGYGHPDH VHTHTVTTAA VAAAGVGXXX XXXPGDPWTV PKFYWTVLGL DATA SEQUENCE SALISGARAL VPDDLRPEWV LPRADEIAFG YSDDGIDAVV EADEQARAAK DATA SEQUENCE VAALAAHATQ VVVGPTGRAA ALSNNLALPI LADEHYVLAG GSAGARDERG DATA SEQUENCE WETDLLAGLG FTASGT 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 -12 D HA 0.000 nan 4.640 nan 0.000 0.175 -12 D C 0.000 176.301 176.300 0.001 0.000 2.045 -12 D CA 0.000 54.001 54.000 0.001 0.000 0.868 -12 D CB 0.000 40.801 40.800 0.001 0.000 0.688 -11 I N 3.077 123.648 120.570 0.001 0.000 2.471 -11 I HA 0.128 4.298 4.170 0.000 0.000 0.286 -11 I C -1.353 174.766 176.117 0.002 0.000 1.079 -11 I CA -1.162 60.139 61.300 0.002 0.000 1.398 -11 I CB 0.137 38.138 38.000 0.002 0.000 1.403 -11 I HN 0.062 nan 8.210 nan 0.000 0.530 -10 P HA 0.036 nan 4.420 nan 0.000 0.265 -10 P C -0.322 176.980 177.300 0.004 0.000 1.193 -10 P CA -0.185 62.917 63.100 0.002 0.000 0.765 -10 P CB 0.319 32.020 31.700 0.001 0.000 0.823 -9 T N 2.811 117.367 114.554 0.004 0.000 2.902 -9 T HA 0.323 4.673 4.350 0.000 0.000 0.301 -9 T C 0.611 175.315 174.700 0.007 0.000 1.012 -9 T CA 0.273 62.376 62.100 0.006 0.000 1.151 -9 T CB -0.074 68.798 68.868 0.006 0.000 0.946 -9 T HN 0.676 nan 8.240 nan 0.000 0.542 -8 T N 0.496 115.056 114.554 0.010 0.000 2.883 -8 T HA 0.737 5.088 4.350 0.000 0.000 0.296 -8 T C -1.160 173.550 174.700 0.017 0.000 1.117 -8 T CA -1.076 61.031 62.100 0.011 0.000 1.006 -8 T CB 2.449 71.323 68.868 0.010 0.000 1.191 -8 T HN 0.424 nan 8.240 nan 0.000 0.508 -7 E N 0.330 120.542 120.200 0.020 0.000 2.292 -7 E HA 0.386 4.737 4.350 0.000 0.000 0.272 -7 E C -1.161 175.461 176.600 0.036 0.000 0.881 -7 E CA -0.546 55.874 56.400 0.032 0.000 0.754 -7 E CB 1.433 31.151 29.700 0.031 0.000 1.201 -7 E HN 0.709 nan 8.360 nan 0.000 0.425 -6 N N 4.025 122.752 118.700 0.044 0.000 2.475 -6 N HA 0.125 4.865 4.740 0.000 0.000 0.267 -6 N C 0.547 176.100 175.510 0.071 0.000 1.169 -6 N CA 0.038 53.106 53.050 0.030 0.000 0.947 -6 N CB 0.784 39.239 38.487 -0.053 0.000 1.061 -6 N HN 0.447 nan 8.380 nan 0.000 0.466 -5 L N 1.877 123.140 121.223 0.067 0.000 2.375 -5 L HA 0.105 4.445 4.340 0.000 0.000 0.215 -5 L C -0.299 176.497 176.870 -0.123 0.000 1.108 -5 L CA 0.593 55.407 54.840 -0.043 0.000 0.830 -5 L CB -0.102 41.882 42.059 -0.126 0.000 0.959 -5 L HN 0.541 nan 8.230 nan 0.000 0.457 -4 Y N -1.890 118.463 120.300 0.087 0.000 2.536 -4 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 -4 Y C -0.569 175.408 175.900 0.128 0.000 1.000 -4 Y CA -1.112 57.091 58.100 0.171 0.000 1.051 -4 Y CB 1.635 40.166 38.460 0.119 0.000 1.259 -4 Y HN -0.304 nan 8.280 nan 0.000 0.468 -3 F N 0.716 120.856 119.950 0.317 0.000 2.576 -3 F HA 0.477 5.004 4.527 0.000 0.000 0.313 -3 F C -0.479 175.428 175.800 0.177 0.000 1.078 -3 F CA -0.987 57.132 58.000 0.198 0.000 0.921 -3 F CB 2.378 41.443 39.000 0.108 0.000 1.232 -3 F HN 0.329 nan 8.300 nan 0.000 0.459 -2 Q N 2.375 122.289 119.800 0.190 0.000 2.616 -2 Q HA 0.524 4.864 4.340 0.000 0.000 0.250 -2 Q C 0.149 176.156 176.000 0.012 0.000 0.991 -2 Q CA 0.161 55.925 55.803 -0.066 0.000 0.707 -2 Q CB 1.062 29.587 28.738 -0.354 0.000 1.247 -2 Q HN 0.984 nan 8.270 nan 0.000 0.491 -1 G N 1.999 110.831 108.800 0.053 0.000 2.520 -1 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 -1 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 -1 G C 0.275 175.262 174.900 0.146 0.000 1.161 -1 G CA -0.029 45.106 45.100 0.058 0.000 0.946 -1 G HN 0.907 nan 8.290 nan 0.000 0.565 0 A N -0.309 122.594 122.820 0.138 0.000 2.345 0 A HA 0.710 5.030 4.320 0.000 0.000 0.225 0 A C 0.912 178.674 177.584 0.296 0.000 1.243 0 A CA 1.420 53.573 52.037 0.195 0.000 0.875 0 A CB -0.091 18.972 19.000 0.105 0.000 0.929 0 A HN 1.110 nan 8.150 nan 0.000 0.502 1 M N 0.709 120.447 119.600 0.230 0.000 2.364 1 M HA 0.404 4.884 4.480 0.000 0.000 0.334 1 M C -0.911 175.299 176.300 -0.149 0.000 1.107 1 M CA -0.342 55.010 55.300 0.087 0.000 0.988 1 M CB 1.688 34.313 32.600 0.041 0.000 1.673 1 M HN 0.081 nan 8.290 nan 0.000 0.441 2 S N 3.508 118.910 115.700 -0.496 0.000 2.498 2 S HA 0.195 4.665 4.470 0.000 0.000 0.281 2 S C -0.538 173.897 174.600 -0.275 0.000 1.265 2 S CA -0.032 57.666 58.200 -0.836 0.000 1.071 2 S CB 0.174 62.956 63.200 -0.696 0.000 0.894 2 S HN 0.598 nan 8.310 nan 0.000 0.491 3 E N 2.312 122.440 120.200 -0.119 0.000 2.307 3 E HA 0.272 4.622 4.350 0.000 0.000 0.280 3 E C -1.259 175.435 176.600 0.157 0.000 0.900 3 E CA -0.324 56.123 56.400 0.078 0.000 0.790 3 E CB 1.046 30.840 29.700 0.157 0.000 1.261 3 E HN 0.393 nan 8.360 nan 0.000 0.405 4 T N 6.264 120.848 114.554 0.051 0.000 2.817 4 T HA 0.420 4.770 4.350 0.000 0.000 0.293 4 T C -2.399 172.132 174.700 -0.281 0.000 0.964 4 T CA -1.309 60.712 62.100 -0.130 0.000 1.085 4 T CB 1.053 69.885 68.868 -0.060 0.000 0.921 4 T HN 0.338 nan 8.240 nan 0.000 0.502 5 P HA 0.209 nan 4.420 nan 0.000 0.266 5 P C -0.428 176.702 177.300 -0.284 0.000 1.195 5 P CA -0.164 62.380 63.100 -0.928 0.000 0.768 5 P CB 0.511 31.350 31.700 -1.435 0.000 0.838 6 R N 2.521 123.098 120.500 0.128 0.000 2.513 6 R HA 0.624 4.964 4.340 0.000 0.000 0.301 6 R C -0.988 175.294 176.300 -0.030 0.000 0.968 6 R CA -0.818 55.284 56.100 0.005 0.000 0.872 6 R CB 1.137 31.410 30.300 -0.044 0.000 1.177 6 R HN 0.335 nan 8.270 nan 0.000 0.444 7 L N 3.132 124.308 121.223 -0.079 0.000 2.381 7 L HA 0.570 4.910 4.340 0.000 0.000 0.268 7 L C -1.172 175.685 176.870 -0.022 0.000 0.997 7 L CA -0.804 53.969 54.840 -0.111 0.000 0.818 7 L CB 1.860 43.808 42.059 -0.186 0.000 1.310 7 L HN 0.403 nan 8.230 nan 0.000 0.416 8 L N 2.346 123.496 121.223 -0.121 0.000 2.376 8 L HA 0.678 5.018 4.340 0.000 0.000 0.275 8 L C -1.615 175.149 176.870 -0.177 0.000 0.987 8 L CA 0.032 54.859 54.840 -0.022 0.000 0.828 8 L CB 1.187 43.231 42.059 -0.024 0.000 1.249 8 L HN 0.274 nan 8.230 nan 0.000 0.409 9 F N 4.699 124.656 119.950 0.012 0.000 2.427 9 F HA 0.621 5.149 4.527 0.000 0.000 0.346 9 F C -0.075 175.672 175.800 -0.089 0.000 1.120 9 F CA -0.736 57.249 58.000 -0.025 0.000 1.033 9 F CB 1.976 41.025 39.000 0.082 0.000 1.126 9 F HN 0.108 nan 8.300 nan 0.000 0.462 10 V N 4.327 124.163 119.914 -0.130 0.000 2.357 10 V HA 0.390 4.510 4.120 0.000 0.000 0.284 10 V C -0.246 175.577 176.094 -0.453 0.000 1.018 10 V CA -0.640 61.561 62.300 -0.166 0.000 0.841 10 V CB 0.806 32.569 31.823 -0.100 0.000 0.991 10 V HN 0.691 nan 8.190 nan 0.000 0.437 11 H N 2.301 121.323 119.070 -0.080 0.000 2.771 11 H HA 0.615 5.171 4.556 0.000 0.000 0.367 11 H C 0.742 176.071 175.328 0.001 0.000 1.172 11 H CA -0.043 55.958 56.048 -0.078 0.000 1.186 11 H CB 2.575 32.312 29.762 -0.041 0.000 1.790 11 H HN 0.568 nan 8.280 nan 0.000 0.556 12 A N 1.262 124.182 122.820 0.167 0.000 1.861 12 A HA 0.012 4.332 4.320 0.000 0.000 0.212 12 A C 0.349 177.753 177.584 -0.300 0.000 1.199 12 A CA 0.994 52.924 52.037 -0.179 0.000 0.613 12 A CB 0.023 18.792 19.000 -0.386 0.000 0.846 12 A HN 0.612 nan 8.150 nan 0.000 0.446 13 H N -2.003 117.132 119.070 0.109 0.000 2.855 13 H HA 0.443 4.999 4.556 0.000 0.000 0.363 13 H C -2.959 172.385 175.328 0.027 0.000 1.185 13 H CA -2.728 53.355 56.048 0.058 0.000 1.174 13 H CB 0.183 29.947 29.762 0.003 0.000 1.857 13 H HN -0.033 nan 8.280 nan 0.000 0.565 14 P HA 0.066 nan 4.420 nan 0.000 0.271 14 P C 0.254 177.427 177.300 -0.212 0.000 1.226 14 P CA 0.721 63.862 63.100 0.068 0.000 0.765 14 P CB 0.483 32.290 31.700 0.178 0.000 0.835 15 D N 1.115 121.248 120.400 -0.445 0.000 2.225 15 D HA -0.162 4.478 4.640 0.000 0.000 0.166 15 D C 0.408 176.509 176.300 -0.331 0.000 0.952 15 D CA 0.796 54.313 54.000 -0.805 0.000 1.000 15 D CB -2.368 37.804 40.800 -1.046 0.000 1.087 15 D HN 0.229 nan 8.370 nan 0.000 0.509 16 D N 0.895 121.163 120.400 -0.220 0.000 2.144 16 D HA -0.137 4.503 4.640 0.000 0.000 0.199 16 D C 2.096 178.065 176.300 -0.553 0.000 0.984 16 D CA 1.910 55.794 54.000 -0.193 0.000 0.834 16 D CB -0.159 40.637 40.800 -0.006 0.000 0.955 16 D HN 0.750 nan 8.370 nan 0.000 0.465 17 E N 1.015 120.771 120.200 -0.739 0.000 2.110 17 E HA -0.113 4.237 4.350 0.000 0.000 0.193 17 E C 1.836 178.240 176.600 -0.327 0.000 0.988 17 E CA 1.014 56.956 56.400 -0.765 0.000 0.804 17 E CB -0.511 28.969 29.700 -0.367 0.000 0.745 17 E HN 0.030 nan 8.360 nan 0.000 0.458 18 S N 1.182 116.772 115.700 -0.184 0.000 2.357 18 S HA 0.066 4.536 4.470 0.000 0.000 0.221 18 S C 2.221 176.790 174.600 -0.052 0.000 1.031 18 S CA 0.920 59.078 58.200 -0.070 0.000 0.982 18 S CB -0.307 62.921 63.200 0.046 0.000 0.853 18 S HN 0.184 nan 8.310 nan 0.000 0.458 19 L N 1.098 122.289 121.223 -0.055 0.000 2.046 19 L HA -0.110 4.230 4.340 0.000 0.000 0.208 19 L C 2.504 179.397 176.870 0.039 0.000 1.077 19 L CA 1.095 55.940 54.840 0.007 0.000 0.747 19 L CB -0.497 41.579 42.059 0.028 0.000 0.896 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 S N -0.514 115.203 115.700 0.028 0.000 2.371 20 S HA 0.033 4.503 4.470 0.000 0.000 0.221 20 S C 1.182 175.820 174.600 0.065 0.000 1.036 20 S CA 0.776 59.033 58.200 0.095 0.000 0.965 20 S CB 0.030 63.367 63.200 0.228 0.000 0.845 20 S HN 0.443 nan 8.310 nan 0.000 0.475 21 N N 0.460 119.173 118.700 0.021 0.000 2.299 21 N HA 0.197 4.937 4.740 0.000 0.000 0.246 21 N C 1.200 176.642 175.510 -0.114 0.000 1.254 21 N CA 0.290 53.343 53.050 0.005 0.000 0.879 21 N CB 0.610 39.114 38.487 0.029 0.000 1.214 21 N HN 0.350 nan 8.380 nan 0.000 0.510 22 G N 1.478 110.227 108.800 -0.085 0.000 2.476 22 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 22 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 22 G C 1.550 176.416 174.900 -0.057 0.000 1.164 22 G CA 1.230 46.281 45.100 -0.082 0.000 0.768 22 G HN 0.376 nan 8.290 nan 0.000 0.560 23 A N -0.133 122.670 122.820 -0.027 0.000 1.930 23 A HA 0.037 4.357 4.320 0.000 0.000 0.217 23 A C 2.526 180.109 177.584 -0.001 0.000 1.175 23 A CA 2.366 54.395 52.037 -0.014 0.000 0.627 23 A CB -0.782 18.207 19.000 -0.018 0.000 0.815 23 A HN 0.307 nan 8.150 nan 0.000 0.443 24 T N 0.313 114.877 114.554 0.016 0.000 2.777 24 T HA -0.064 4.286 4.350 0.000 0.000 0.266 24 T C 1.796 176.573 174.700 0.128 0.000 1.040 24 T CA 1.470 63.626 62.100 0.093 0.000 1.141 24 T CB -0.380 68.647 68.868 0.265 0.000 0.868 24 T HN 0.424 nan 8.240 nan 0.000 0.444 25 I N 1.361 121.893 120.570 -0.064 0.000 2.179 25 I HA -0.189 3.981 4.170 0.000 0.000 0.242 25 I C 2.904 179.021 176.117 0.001 0.000 1.088 25 I CA 1.223 62.457 61.300 -0.109 0.000 1.357 25 I CB -0.452 37.361 38.000 -0.313 0.000 1.051 25 I HN 0.187 nan 8.210 nan 0.000 0.409 26 A N -0.042 122.767 122.820 -0.017 0.000 1.933 26 A HA -0.294 4.026 4.320 0.000 0.000 0.218 26 A C 2.160 179.744 177.584 -0.000 0.000 1.175 26 A CA 2.050 54.081 52.037 -0.010 0.000 0.628 26 A CB -0.974 18.018 19.000 -0.012 0.000 0.814 26 A HN 0.568 nan 8.150 nan 0.000 0.444 27 H N -1.771 117.237 119.070 -0.103 0.000 2.290 27 H HA -0.205 4.351 4.556 0.000 0.000 0.298 27 H C 1.774 176.979 175.328 -0.205 0.000 1.087 27 H CA 2.449 58.381 56.048 -0.195 0.000 1.291 27 H CB -0.446 29.118 29.762 -0.329 0.000 1.369 27 H HN 0.568 nan 8.280 nan 0.000 0.492 28 Y N 0.023 120.298 120.300 -0.043 0.000 2.200 28 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 28 Y C 3.086 178.924 175.900 -0.102 0.000 1.137 28 Y CA 1.514 59.551 58.100 -0.104 0.000 1.163 28 Y CB -0.325 38.142 38.460 0.012 0.000 0.988 28 Y HN 0.489 nan 8.280 nan 0.000 0.518 29 T N -2.655 111.938 114.554 0.064 0.000 2.788 29 T HA -0.210 4.140 4.350 0.000 0.000 0.268 29 T C 2.015 176.704 174.700 -0.017 0.000 1.044 29 T CA 1.315 63.418 62.100 0.006 0.000 1.139 29 T CB -0.862 67.994 68.868 -0.021 0.000 0.867 29 T HN 0.384 nan 8.240 nan 0.000 0.454 30 S N 1.450 117.121 115.700 -0.047 0.000 2.447 30 S HA 0.016 4.486 4.470 0.000 0.000 0.233 30 S C 1.979 176.542 174.600 -0.062 0.000 1.006 30 S CA 0.196 58.362 58.200 -0.056 0.000 0.957 30 S CB -0.472 62.686 63.200 -0.070 0.000 0.773 30 S HN 0.581 nan 8.310 nan 0.000 0.507 31 R N 0.473 120.929 120.500 -0.073 0.000 2.359 31 R HA 0.323 4.664 4.340 0.000 0.000 0.231 31 R C 1.435 177.806 176.300 0.118 0.000 0.913 31 R CA 0.412 56.497 56.100 -0.025 0.000 1.075 31 R CB 0.037 30.287 30.300 -0.084 0.000 1.087 31 R HN 0.573 nan 8.270 nan 0.000 0.515 32 G N 0.215 109.069 108.800 0.090 0.000 2.176 32 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 32 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 32 G C 0.243 175.209 174.900 0.109 0.000 0.979 32 G CA -0.007 45.174 45.100 0.135 0.000 0.641 32 G HN 0.489 nan 8.290 nan 0.000 0.530 33 A N -0.048 122.794 122.820 0.037 0.000 2.351 33 A HA 0.655 4.975 4.320 0.000 0.000 0.257 33 A C 0.458 177.976 177.584 -0.110 0.000 1.087 33 A CA 0.059 52.013 52.037 -0.139 0.000 0.798 33 A CB 0.398 19.311 19.000 -0.145 0.000 1.033 33 A HN 0.294 nan 8.150 nan 0.000 0.488 34 Q N 1.027 120.732 119.800 -0.158 0.000 2.349 34 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 34 Q C -0.856 174.997 176.000 -0.246 0.000 0.980 34 Q CA -0.092 55.600 55.803 -0.186 0.000 0.924 34 Q CB 1.178 29.840 28.738 -0.128 0.000 1.209 34 Q HN 0.396 nan 8.270 nan 0.000 0.445 35 V N 4.127 123.861 119.914 -0.300 0.000 2.459 35 V HA 0.425 4.545 4.120 0.000 0.000 0.295 35 V C -0.229 175.629 176.094 -0.394 0.000 1.029 35 V CA -0.757 61.425 62.300 -0.196 0.000 0.874 35 V CB 1.661 33.481 31.823 -0.006 0.000 0.985 35 V HN 0.682 nan 8.190 nan 0.000 0.438 36 H N 2.382 121.504 119.070 0.088 0.000 2.690 36 H HA 0.689 5.245 4.556 0.000 0.000 0.368 36 H C -1.174 174.224 175.328 0.117 0.000 1.150 36 H CA -0.536 55.543 56.048 0.052 0.000 1.174 36 H CB 2.563 32.325 29.762 -0.000 0.000 1.684 36 H HN 0.397 nan 8.280 nan 0.000 0.538 37 V N 3.034 123.058 119.914 0.183 0.000 2.487 37 V HA 0.224 4.344 4.120 0.000 0.000 0.298 37 V C -0.142 175.990 176.094 0.062 0.000 1.028 37 V CA -0.752 61.639 62.300 0.152 0.000 0.860 37 V CB 2.165 34.039 31.823 0.085 0.000 0.991 37 V HN 0.430 nan 8.190 nan 0.000 0.427 38 V N 3.912 123.862 119.914 0.060 0.000 2.398 38 V HA 0.512 4.632 4.120 0.000 0.000 0.286 38 V C 0.193 176.276 176.094 -0.018 0.000 1.026 38 V CA -0.218 62.077 62.300 -0.010 0.000 0.868 38 V CB 2.126 33.951 31.823 0.004 0.000 0.982 38 V HN 0.949 nan 8.190 nan 0.000 0.443 39 T N 3.791 118.283 114.554 -0.104 0.000 2.779 39 T HA 0.181 4.531 4.350 0.000 0.000 0.280 39 T C 0.843 175.549 174.700 0.009 0.000 0.987 39 T CA -0.356 61.707 62.100 -0.061 0.000 0.966 39 T CB 1.218 69.982 68.868 -0.173 0.000 0.933 39 T HN 0.773 nan 8.240 nan 0.000 0.442 40 C N 2.598 121.861 119.300 -0.062 0.000 2.446 40 C HA 0.116 4.576 4.460 0.000 0.000 0.279 40 C C 1.726 176.631 174.990 -0.142 0.000 1.366 40 C CA 0.316 59.183 59.018 -0.252 0.000 1.763 40 C CB -1.032 26.230 27.740 -0.797 0.000 1.929 40 C HN 1.002 nan 8.230 nan 0.000 0.509 41 T N -3.285 111.298 114.554 0.048 0.000 2.841 41 T HA 0.519 4.870 4.350 0.000 0.000 0.296 41 T C 0.265 175.115 174.700 0.249 0.000 1.166 41 T CA -0.632 61.562 62.100 0.155 0.000 1.007 41 T CB 0.917 69.897 68.868 0.187 0.000 1.253 41 T HN 0.038 nan 8.240 nan 0.000 0.511 42 L N 0.715 122.004 121.223 0.110 0.000 2.492 42 L HA 0.339 4.679 4.340 0.000 0.000 0.223 42 L C 1.884 178.818 176.870 0.107 0.000 1.132 42 L CA 0.610 55.478 54.840 0.048 0.000 0.850 42 L CB -0.706 41.282 42.059 -0.117 0.000 0.966 42 L HN 1.228 nan 8.230 nan 0.000 0.454 43 G N 0.790 109.662 108.800 0.120 0.000 2.248 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 43 G C 0.450 175.346 174.900 -0.006 0.000 1.082 43 G CA 0.343 45.455 45.100 0.020 0.000 0.863 43 G HN 0.397 nan 8.290 nan 0.000 0.495 44 E N -0.074 120.136 120.200 0.017 0.000 2.204 44 E HA -0.037 4.313 4.350 0.000 0.000 0.195 44 E C 2.005 178.608 176.600 0.005 0.000 0.990 44 E CA 1.237 57.646 56.400 0.015 0.000 0.821 44 E CB 0.080 29.794 29.700 0.023 0.000 0.750 44 E HN 0.541 nan 8.360 nan 0.000 0.477 45 E N 0.377 120.569 120.200 -0.013 0.000 2.465 45 E HA 0.113 4.463 4.350 0.000 0.000 0.191 45 E C 0.742 177.321 176.600 -0.035 0.000 1.053 45 E CA 0.085 56.475 56.400 -0.017 0.000 0.869 45 E CB 0.147 29.843 29.700 -0.007 0.000 0.977 45 E HN 0.174 nan 8.360 nan 0.000 0.483 46 G N 0.984 109.756 108.800 -0.047 0.000 2.667 46 G HA2 0.093 4.054 3.960 0.000 0.000 0.250 46 G HA3 0.093 4.054 3.960 0.000 0.000 0.250 46 G C 0.085 174.984 174.900 -0.003 0.000 1.212 46 G CA -0.381 44.693 45.100 -0.043 0.000 0.874 46 G HN 0.005 nan 8.290 nan 0.000 0.561 47 E N -1.697 118.505 120.200 0.002 0.000 2.292 47 E HA 0.512 4.862 4.350 0.000 0.000 0.258 47 E C -0.708 175.922 176.600 0.050 0.000 1.115 47 E CA -0.640 55.775 56.400 0.025 0.000 0.929 47 E CB 1.972 31.682 29.700 0.017 0.000 1.161 47 E HN 0.144 nan 8.360 nan 0.000 0.453 48 V N 1.869 121.824 119.914 0.069 0.000 2.588 48 V HA 0.318 4.438 4.120 0.000 0.000 0.304 48 V C -0.439 175.709 176.094 0.091 0.000 1.042 48 V CA -0.626 61.731 62.300 0.095 0.000 0.877 48 V CB 1.629 33.522 31.823 0.116 0.000 0.996 48 V HN 0.504 nan 8.190 nan 0.000 0.425 49 I N 4.337 124.971 120.570 0.107 0.000 2.342 49 I HA 0.687 4.857 4.170 0.000 0.000 0.291 49 I C 0.829 177.002 176.117 0.094 0.000 1.010 49 I CA 0.512 61.871 61.300 0.097 0.000 1.308 49 I CB 1.167 39.233 38.000 0.111 0.000 1.400 49 I HN 0.913 nan 8.210 nan 0.000 0.488 50 G N 5.179 114.013 108.800 0.056 0.000 2.663 50 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 50 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 50 G C -0.209 174.674 174.900 -0.028 0.000 1.288 50 G CA -0.571 44.537 45.100 0.014 0.000 0.836 50 G HN 0.625 nan 8.290 nan 0.000 0.584 51 D N -0.393 119.956 120.400 -0.085 0.000 2.338 51 D HA 0.004 4.644 4.640 0.000 0.000 0.208 51 D C 2.274 178.446 176.300 -0.214 0.000 0.997 51 D CA 0.460 54.390 54.000 -0.116 0.000 0.880 51 D CB 0.111 40.848 40.800 -0.104 0.000 0.980 51 D HN 0.493 nan 8.370 nan 0.000 0.509 52 R N 0.209 120.492 120.500 -0.362 0.000 2.096 52 R HA -0.167 4.173 4.340 0.000 0.000 0.240 52 R C 1.006 176.857 176.300 -0.749 0.000 1.139 52 R CA 1.560 57.244 56.100 -0.694 0.000 0.952 52 R CB -0.132 29.521 30.300 -1.079 0.000 0.854 52 R HN 0.224 nan 8.270 nan 0.000 0.436 53 W N -0.864 120.349 121.300 -0.146 0.000 3.123 53 W HA 0.399 5.059 4.660 -0.000 0.000 0.383 53 W C 1.602 178.041 176.519 -0.134 0.000 1.102 53 W CA -0.304 56.914 57.345 -0.212 0.000 1.865 53 W CB 0.448 29.680 29.460 -0.381 0.000 1.111 53 W HN 0.161 nan 8.180 nan 0.000 0.621 54 A N 0.675 123.513 122.820 0.030 0.000 1.940 54 A HA -0.266 4.055 4.320 0.000 0.000 0.219 54 A C 1.866 179.462 177.584 0.019 0.000 1.176 54 A CA 1.436 53.488 52.037 0.024 0.000 0.631 54 A CB -0.392 18.586 19.000 -0.036 0.000 0.814 54 A HN 0.442 nan 8.150 nan 0.000 0.446 55 Q N -0.612 119.161 119.800 -0.047 0.000 2.482 55 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 55 Q C 1.335 177.387 176.000 0.086 0.000 0.961 55 Q CA 0.147 55.901 55.803 -0.083 0.000 0.945 55 Q CB -0.115 28.546 28.738 -0.127 0.000 1.012 55 Q HN 0.680 nan 8.270 nan 0.000 0.515 56 L N 0.641 121.928 121.223 0.106 0.000 2.492 56 L HA 0.020 4.360 4.340 0.000 0.000 0.223 56 L C 1.274 178.206 176.870 0.104 0.000 1.132 56 L CA 0.124 55.021 54.840 0.095 0.000 0.850 56 L CB -0.652 41.438 42.059 0.051 0.000 0.966 56 L HN 0.215 nan 8.230 nan 0.000 0.454 57 T N -2.580 112.059 114.554 0.143 0.000 2.855 57 T HA 0.168 4.518 4.350 0.000 0.000 0.314 57 T C 1.482 176.221 174.700 0.064 0.000 1.077 57 T CA 0.060 62.224 62.100 0.106 0.000 1.095 57 T CB 1.617 70.559 68.868 0.123 0.000 0.987 57 T HN 0.162 nan 8.240 nan 0.000 0.546 58 A N 1.701 124.530 122.820 0.016 0.000 1.986 58 A HA -0.147 4.174 4.320 0.000 0.000 0.220 58 A C 2.044 179.596 177.584 -0.053 0.000 1.171 58 A CA 1.767 53.799 52.037 -0.009 0.000 0.640 58 A CB -0.877 18.116 19.000 -0.012 0.000 0.811 58 A HN 1.008 nan 8.150 nan 0.000 0.451 59 D N -2.222 118.094 120.400 -0.140 0.000 2.349 59 D HA -0.060 4.580 4.640 0.000 0.000 0.224 59 D C 0.935 177.004 176.300 -0.384 0.000 1.029 59 D CA 0.629 54.468 54.000 -0.267 0.000 0.879 59 D CB -0.247 40.339 40.800 -0.357 0.000 0.906 59 D HN 0.591 nan 8.370 nan 0.000 0.528 60 H N 0.568 119.644 119.070 0.011 0.000 5.104 60 H HA 0.484 5.040 4.556 0.000 0.000 0.167 60 H C 1.593 176.929 175.328 0.013 0.000 1.341 60 H CA 0.347 56.401 56.048 0.012 0.000 0.513 60 H CB -0.383 29.387 29.762 0.014 0.000 1.576 60 H HN 0.094 nan 8.280 nan 0.000 0.320 61 A N 0.442 123.372 122.820 0.184 0.000 2.067 61 A HA -0.101 4.220 4.320 0.000 0.000 0.219 61 A C 0.191 177.816 177.584 0.067 0.000 1.158 61 A CA 1.320 53.414 52.037 0.096 0.000 0.661 61 A CB -0.555 18.492 19.000 0.079 0.000 0.801 61 A HN 0.698 nan 8.150 nan 0.000 0.452 62 D N -1.512 118.930 120.400 0.069 0.000 2.746 62 D HA -0.123 4.518 4.640 0.000 0.000 0.241 62 D C 0.229 176.550 176.300 0.034 0.000 1.140 62 D CA 0.905 54.930 54.000 0.041 0.000 0.707 62 D CB -0.947 39.867 40.800 0.025 0.000 1.034 62 D HN 0.475 nan 8.370 nan 0.000 0.423 63 Q N -0.024 119.800 119.800 0.041 0.000 2.093 63 Q HA 0.141 4.481 4.340 0.000 0.000 0.217 63 Q C 1.621 177.644 176.000 0.039 0.000 0.785 63 Q CA -0.370 55.452 55.803 0.032 0.000 1.038 63 Q CB 0.355 29.114 28.738 0.036 0.000 1.190 63 Q HN 0.447 nan 8.270 nan 0.000 0.468 64 L N 0.764 122.014 121.223 0.045 0.000 2.083 64 L HA -0.021 4.319 4.340 0.000 0.000 0.209 64 L C 1.918 178.830 176.870 0.070 0.000 1.083 64 L CA 2.407 57.285 54.840 0.063 0.000 0.752 64 L CB -0.716 41.378 42.059 0.058 0.000 0.899 64 L HN 0.271 nan 8.230 nan 0.000 0.433 65 G N -1.065 107.754 108.800 0.031 0.000 2.440 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 65 G C 1.524 176.407 174.900 -0.028 0.000 1.154 65 G CA 0.609 45.710 45.100 0.002 0.000 0.767 65 G HN 0.583 nan 8.290 nan 0.000 0.552 66 G N -0.477 108.307 108.800 -0.027 0.000 2.408 66 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 66 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 66 G C 1.645 176.516 174.900 -0.047 0.000 1.150 66 G CA 1.031 46.100 45.100 -0.051 0.000 0.776 66 G HN 0.445 nan 8.290 nan 0.000 0.542 67 Y N 1.330 121.551 120.300 -0.131 0.000 2.263 67 Y HA 0.049 4.599 4.550 0.000 0.000 0.292 67 Y C 2.830 178.640 175.900 -0.150 0.000 1.130 67 Y CA 1.199 59.177 58.100 -0.204 0.000 1.179 67 Y CB 0.018 38.290 38.460 -0.313 0.000 0.998 67 Y HN 0.072 nan 8.280 nan 0.000 0.532 68 R N -0.086 120.381 120.500 -0.055 0.000 2.280 68 R HA -0.044 4.296 4.340 0.000 0.000 0.207 68 R C 2.029 178.308 176.300 -0.035 0.000 1.043 68 R CA 1.073 57.151 56.100 -0.036 0.000 1.006 68 R CB -0.270 30.086 30.300 0.093 0.000 0.885 68 R HN 0.436 nan 8.270 nan 0.000 0.467 69 I N -0.124 120.410 120.570 -0.060 0.000 2.286 69 I HA -0.187 3.983 4.170 0.000 0.000 0.248 69 I C 2.456 178.538 176.117 -0.058 0.000 1.115 69 I CA 1.445 62.761 61.300 0.027 0.000 1.392 69 I CB -0.484 37.503 38.000 -0.021 0.000 1.065 69 I HN 0.286 nan 8.210 nan 0.000 0.418 70 G N 0.273 108.942 108.800 -0.219 0.000 2.402 70 G HA2 -0.197 3.764 3.960 0.000 0.000 0.216 70 G HA3 -0.197 3.764 3.960 0.000 0.000 0.216 70 G C 1.505 176.256 174.900 -0.248 0.000 1.162 70 G CA 0.427 45.372 45.100 -0.259 0.000 0.777 70 G HN 0.404 nan 8.290 nan 0.000 0.539 71 E N -0.241 119.787 120.200 -0.287 0.000 2.077 71 E HA -0.098 4.252 4.350 0.000 0.000 0.193 71 E C 2.395 178.806 176.600 -0.315 0.000 0.989 71 E CA 0.761 56.995 56.400 -0.276 0.000 0.800 71 E CB -0.180 29.429 29.700 -0.152 0.000 0.746 71 E HN 0.347 nan 8.360 nan 0.000 0.452 72 L N 1.182 122.357 121.223 -0.081 0.000 2.046 72 L HA -0.137 4.203 4.340 0.000 0.000 0.208 72 L C 2.225 179.058 176.870 -0.062 0.000 1.077 72 L CA 1.913 56.767 54.840 0.024 0.000 0.747 72 L CB -0.743 41.396 42.059 0.134 0.000 0.896 72 L HN 0.009 nan 8.230 nan 0.000 0.432 73 T N -0.029 114.488 114.554 -0.061 0.000 2.720 73 T HA -0.186 4.165 4.350 0.000 0.000 0.268 73 T C 1.877 176.525 174.700 -0.086 0.000 1.037 73 T CA 1.494 63.558 62.100 -0.060 0.000 1.144 73 T CB -0.554 68.284 68.868 -0.050 0.000 0.864 73 T HN 0.533 nan 8.240 nan 0.000 0.444 74 A N 1.190 123.935 122.820 -0.125 0.000 1.929 74 A HA 0.280 4.600 4.320 0.000 0.000 0.216 74 A C 2.625 180.129 177.584 -0.134 0.000 1.176 74 A CA 1.622 53.585 52.037 -0.123 0.000 0.628 74 A CB -0.987 17.931 19.000 -0.137 0.000 0.816 74 A HN 0.496 nan 8.150 nan 0.000 0.444 75 A N -0.035 122.664 122.820 -0.201 0.000 1.877 75 A HA -0.039 4.282 4.320 0.000 0.000 0.216 75 A C 2.149 179.687 177.584 -0.077 0.000 1.186 75 A CA 1.469 53.405 52.037 -0.168 0.000 0.620 75 A CB -0.628 18.230 19.000 -0.238 0.000 0.822 75 A HN 0.461 nan 8.150 nan 0.000 0.443 76 L N -0.997 120.186 121.223 -0.065 0.000 2.083 76 L HA -0.195 4.145 4.340 0.000 0.000 0.209 76 L C 2.866 179.705 176.870 -0.052 0.000 1.083 76 L CA 1.322 56.130 54.840 -0.052 0.000 0.752 76 L CB -0.513 41.518 42.059 -0.047 0.000 0.899 76 L HN 0.367 nan 8.230 nan 0.000 0.433 77 R N 0.045 120.513 120.500 -0.053 0.000 2.081 77 R HA -0.144 4.196 4.340 0.000 0.000 0.235 77 R C 2.381 178.657 176.300 -0.041 0.000 1.131 77 R CA 1.373 57.447 56.100 -0.044 0.000 0.960 77 R CB -0.517 29.757 30.300 -0.043 0.000 0.856 77 R HN 0.354 nan 8.270 nan 0.000 0.436 78 A N 1.071 123.863 122.820 -0.046 0.000 2.019 78 A HA -0.079 4.241 4.320 0.000 0.000 0.219 78 A C 1.960 179.524 177.584 -0.033 0.000 1.164 78 A CA 1.061 53.077 52.037 -0.036 0.000 0.644 78 A CB -0.283 18.695 19.000 -0.037 0.000 0.805 78 A HN 0.194 nan 8.150 nan 0.000 0.449 79 L N -1.540 119.659 121.223 -0.041 0.000 2.592 79 L HA 0.252 4.592 4.340 0.000 0.000 0.227 79 L C 1.553 178.396 176.870 -0.046 0.000 1.127 79 L CA 0.461 55.273 54.840 -0.046 0.000 0.884 79 L CB -0.148 41.873 42.059 -0.064 0.000 1.065 79 L HN 0.542 nan 8.230 nan 0.000 0.457 80 G N 0.383 109.158 108.800 -0.042 0.000 2.141 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 80 G C 0.095 174.963 174.900 -0.052 0.000 0.982 80 G CA -0.029 45.046 45.100 -0.041 0.000 0.662 80 G HN 0.113 nan 8.290 nan 0.000 0.527 81 V N 1.066 120.947 119.914 -0.056 0.000 2.439 81 V HA 0.586 4.707 4.120 0.000 0.000 0.282 81 V C 1.691 177.762 176.094 -0.039 0.000 1.039 81 V CA 0.645 62.908 62.300 -0.061 0.000 0.913 81 V CB 1.393 33.180 31.823 -0.060 0.000 0.983 81 V HN 0.445 nan 8.190 nan 0.000 0.460 82 S N 3.803 119.486 115.700 -0.027 0.000 2.365 82 S HA -0.023 4.447 4.470 0.000 0.000 0.221 82 S C 0.671 175.270 174.600 -0.002 0.000 1.037 82 S CA 1.612 59.809 58.200 -0.006 0.000 1.060 82 S CB 0.031 63.243 63.200 0.019 0.000 0.974 82 S HN 1.258 nan 8.310 nan 0.000 0.427 83 A N -0.087 122.739 122.820 0.010 0.000 2.610 83 A HA 0.734 5.054 4.320 0.000 0.000 0.291 83 A C -3.124 174.450 177.584 -0.017 0.000 1.086 83 A CA -1.432 50.604 52.037 -0.002 0.000 0.677 83 A CB 0.489 19.493 19.000 0.007 0.000 1.278 83 A HN 0.344 nan 8.150 nan 0.000 0.414 84 P HA 0.616 nan 4.420 nan 0.000 0.274 84 P C -1.020 176.180 177.300 -0.166 0.000 1.237 84 P CA -0.080 62.921 63.100 -0.165 0.000 0.793 84 P CB 0.512 32.062 31.700 -0.251 0.000 0.977 85 I N 1.990 122.410 120.570 -0.251 0.000 2.468 85 I HA 0.266 4.436 4.170 0.000 0.000 0.284 85 I C -0.807 175.179 176.117 -0.218 0.000 1.038 85 I CA -0.665 60.549 61.300 -0.144 0.000 1.083 85 I CB 0.985 38.942 38.000 -0.072 0.000 1.223 85 I HN 0.282 nan 8.210 nan 0.000 0.443 86 Y N 5.641 125.949 120.300 0.014 0.000 2.326 86 Y HA 0.302 4.852 4.550 0.000 0.000 0.337 86 Y C 0.229 176.150 175.900 0.036 0.000 1.023 86 Y CA -0.755 57.357 58.100 0.019 0.000 1.143 86 Y CB 1.377 39.839 38.460 0.004 0.000 1.183 86 Y HN 0.421 nan 8.280 nan 0.000 0.485 87 L N 4.039 125.385 121.223 0.205 0.000 2.584 87 L HA 0.219 4.559 4.340 0.000 0.000 0.272 87 L C 1.134 178.187 176.870 0.305 0.000 1.195 87 L CA 1.251 56.235 54.840 0.241 0.000 0.920 87 L CB -0.304 41.905 42.059 0.249 0.000 1.173 87 L HN 0.933 nan 8.230 nan 0.000 0.489 88 G N 2.492 111.427 108.800 0.224 0.000 2.162 88 G HA2 0.039 3.999 3.960 0.000 0.000 0.260 88 G HA3 0.039 3.999 3.960 0.000 0.000 0.260 88 G C 0.830 175.672 174.900 -0.096 0.000 0.976 88 G CA 0.184 45.302 45.100 0.031 0.000 0.655 88 G HN 2.115 nan 8.290 nan 0.000 0.533 89 G N -1.449 107.355 108.800 0.006 0.000 2.697 89 G HA2 0.491 4.451 3.960 0.000 0.000 0.686 89 G HA3 0.491 4.451 3.960 0.000 0.000 0.686 89 G C 0.181 175.066 174.900 -0.025 0.000 1.179 89 G CA 0.750 45.842 45.100 -0.012 0.000 0.765 89 G HN 2.197 nan 8.290 nan 0.000 0.649 90 A N 0.592 123.393 122.820 -0.032 0.000 2.522 90 A HA 0.667 4.987 4.320 0.000 0.000 0.256 90 A C 1.975 179.409 177.584 -0.249 0.000 1.086 90 A CA 2.204 54.088 52.037 -0.255 0.000 0.763 90 A CB -0.169 18.630 19.000 -0.335 0.000 1.024 90 A HN 2.968 nan 8.150 nan 0.000 0.502 91 G N 2.135 110.777 108.800 -0.263 0.000 2.176 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.232 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.232 91 G C 1.152 175.946 174.900 -0.176 0.000 0.986 91 G CA 0.908 45.897 45.100 -0.185 0.000 0.643 91 G HN 1.002 nan 8.290 nan 0.000 0.522 92 R N -0.336 120.015 120.500 -0.248 0.000 2.082 92 R HA -0.005 4.335 4.340 0.000 0.000 0.234 92 R C 0.590 176.564 176.300 -0.544 0.000 1.136 92 R CA 1.911 57.702 56.100 -0.515 0.000 0.935 92 R CB -0.111 29.704 30.300 -0.808 0.000 0.842 92 R HN 0.436 nan 8.270 nan 0.000 0.430 93 W N 1.212 122.556 121.300 0.072 0.000 2.600 93 W HA 0.426 5.087 4.660 0.000 0.000 0.325 93 W C -0.117 176.463 176.519 0.101 0.000 1.034 93 W CA -1.111 56.313 57.345 0.131 0.000 1.226 93 W CB 0.734 30.361 29.460 0.278 0.000 1.379 93 W HN 0.091 nan 8.180 nan 0.000 0.466 94 R N 2.265 122.955 120.500 0.316 0.000 2.539 94 R HA 0.044 4.384 4.340 0.000 0.000 0.275 94 R C 0.276 176.727 176.300 0.251 0.000 1.077 94 R CA -0.399 55.827 56.100 0.211 0.000 1.097 94 R CB 0.648 31.034 30.300 0.144 0.000 1.018 94 R HN 0.340 nan 8.270 nan 0.000 0.483 95 D N 1.275 121.796 120.400 0.201 0.000 2.533 95 D HA -0.058 4.582 4.640 0.000 0.000 0.236 95 D C -0.017 176.413 176.300 0.216 0.000 1.137 95 D CA 0.678 54.818 54.000 0.233 0.000 0.867 95 D CB 1.002 41.855 40.800 0.087 0.000 1.170 95 D HN 0.455 nan 8.370 nan 0.000 0.474 96 S N 1.862 117.737 115.700 0.292 0.000 2.527 96 S HA 0.323 4.793 4.470 0.000 0.000 0.222 96 S C 1.035 175.703 174.600 0.113 0.000 0.985 96 S CA 0.220 58.534 58.200 0.190 0.000 0.921 96 S CB -0.309 63.003 63.200 0.186 0.000 0.772 96 S HN 0.961 nan 8.310 nan 0.000 0.529 97 G N 2.352 111.237 108.800 0.142 0.000 2.814 97 G HA2 -0.219 3.741 3.960 0.000 0.000 0.677 97 G HA3 -0.219 3.741 3.960 0.000 0.000 0.677 97 G C 0.177 174.995 174.900 -0.136 0.000 1.429 97 G CA -0.195 44.922 45.100 0.028 0.000 0.868 97 G HN 0.416 nan 8.290 nan 0.000 0.553 98 M N -0.409 119.078 119.600 -0.189 0.000 2.571 98 M HA 0.608 5.088 4.480 0.000 0.000 0.235 98 M C 0.867 177.048 176.300 -0.198 0.000 1.216 98 M CA 0.723 55.827 55.300 -0.327 0.000 0.979 98 M CB -0.515 31.947 32.600 -0.230 0.000 1.616 98 M HN 2.671 nan 8.290 nan 0.000 0.469 99 A N 0.247 122.984 122.820 -0.139 0.000 2.439 99 A HA 0.175 4.495 4.320 0.000 0.000 0.686 99 A C 0.827 178.370 177.584 -0.070 0.000 0.142 99 A CA 0.680 52.662 52.037 -0.091 0.000 0.040 99 A CB -1.813 17.130 19.000 -0.096 0.000 3.973 99 A HN 1.675 nan 8.150 nan 0.000 0.548 100 G N -0.147 108.623 108.800 -0.050 0.000 2.799 100 G HA2 0.264 4.224 3.960 0.000 0.000 0.200 100 G HA3 0.264 4.224 3.960 0.000 0.000 0.200 100 G C 1.499 176.379 174.900 -0.034 0.000 1.206 100 G CA 1.019 46.095 45.100 -0.040 0.000 0.827 100 G HN 3.010 nan 8.290 nan 0.000 0.511 101 T N 0.578 115.110 114.554 -0.036 0.000 2.771 101 T HA 0.512 4.862 4.350 0.000 0.000 0.290 101 T C 0.239 174.923 174.700 -0.027 0.000 1.005 101 T CA 0.329 62.410 62.100 -0.032 0.000 0.944 101 T CB 0.815 69.662 68.868 -0.035 0.000 1.147 101 T HN 0.317 nan 8.240 nan 0.000 0.534 102 D N 0.458 120.842 120.400 -0.027 0.000 2.383 102 D HA 0.056 4.696 4.640 0.000 0.000 0.233 102 D C 0.178 176.469 176.300 -0.014 0.000 1.233 102 D CA 0.527 54.514 54.000 -0.021 0.000 0.881 102 D CB 0.325 41.111 40.800 -0.024 0.000 1.212 102 D HN 0.632 nan 8.370 nan 0.000 0.467 103 Q N 0.252 120.047 119.800 -0.008 0.000 2.155 103 Q HA 0.064 4.404 4.340 0.000 0.000 0.278 103 Q C -0.695 175.309 176.000 0.006 0.000 0.851 103 Q CA -0.308 55.495 55.803 0.000 0.000 1.052 103 Q CB 0.267 29.004 28.738 -0.003 0.000 1.307 103 Q HN 0.094 nan 8.270 nan 0.000 0.403 104 R N 0.501 121.003 120.500 0.005 0.000 4.113 104 R HA 0.351 4.691 4.340 0.000 0.000 0.179 104 R C -1.111 175.198 176.300 0.016 0.000 1.781 104 R CA 0.265 56.370 56.100 0.008 0.000 1.402 104 R CB -0.579 29.723 30.300 0.003 0.000 1.375 104 R HN 0.103 nan 8.270 nan 0.000 0.786 105 S N 0.733 116.447 115.700 0.024 0.000 2.548 105 S HA 0.283 4.753 4.470 0.000 0.000 0.276 105 S C -0.429 174.198 174.600 0.046 0.000 1.129 105 S CA -0.737 57.486 58.200 0.037 0.000 0.931 105 S CB 1.309 64.539 63.200 0.050 0.000 1.068 105 S HN 0.494 nan 8.310 nan 0.000 0.480 106 Q N 2.938 122.769 119.800 0.051 0.000 2.189 106 Q HA 0.230 4.570 4.340 0.000 0.000 0.221 106 Q C 0.372 176.429 176.000 0.094 0.000 0.848 106 Q CA -0.013 55.826 55.803 0.059 0.000 1.007 106 Q CB 0.363 29.127 28.738 0.044 0.000 1.116 106 Q HN 0.785 nan 8.270 nan 0.000 0.481 107 R N -1.259 119.315 120.500 0.123 0.000 2.559 107 R HA 0.353 4.693 4.340 0.000 0.000 0.448 107 R C -0.403 176.078 176.300 0.302 0.000 0.953 107 R CA -0.412 55.816 56.100 0.213 0.000 1.086 107 R CB 0.372 30.753 30.300 0.135 0.000 1.491 107 R HN -0.114 nan 8.270 nan 0.000 0.597 108 R N 0.583 121.211 120.500 0.213 0.000 2.491 108 R HA 0.071 4.411 4.340 0.000 0.000 0.283 108 R C 0.538 176.979 176.300 0.235 0.000 1.072 108 R CA -0.355 55.872 56.100 0.211 0.000 1.048 108 R CB 0.339 30.703 30.300 0.106 0.000 0.983 108 R HN 0.071 nan 8.270 nan 0.000 0.450 109 F N 4.055 124.075 119.950 0.116 0.000 2.091 109 F HA -0.246 4.281 4.527 0.000 0.000 0.299 109 F C 1.927 177.540 175.800 -0.313 0.000 1.103 109 F CA 2.117 60.104 58.000 -0.022 0.000 1.228 109 F CB -0.351 38.722 39.000 0.123 0.000 0.984 109 F HN 0.395 nan 8.300 nan 0.000 0.477 110 V N -2.200 117.466 119.914 -0.414 0.000 2.720 110 V HA -0.181 3.939 4.120 0.000 0.000 0.256 110 V C 1.273 176.983 176.094 -0.641 0.000 1.082 110 V CA 2.214 63.992 62.300 -0.871 0.000 1.101 110 V CB -0.850 30.749 31.823 -0.373 0.000 0.693 110 V HN 0.277 nan 8.190 nan 0.000 0.479 111 D N 1.011 121.222 120.400 -0.314 0.000 2.369 111 D HA 0.390 5.030 4.640 0.000 0.000 0.211 111 D C 1.029 177.254 176.300 -0.126 0.000 1.077 111 D CA 0.760 54.658 54.000 -0.169 0.000 0.842 111 D CB 0.562 41.329 40.800 -0.054 0.000 0.947 111 D HN 0.647 nan 8.370 nan 0.000 0.509 112 A N 1.137 123.821 122.820 -0.227 0.000 2.425 112 A HA 0.108 4.428 4.320 0.000 0.000 0.249 112 A C 0.161 177.659 177.584 -0.143 0.000 1.084 112 A CA -0.298 51.621 52.037 -0.197 0.000 0.781 112 A CB 0.376 18.938 19.000 -0.731 0.000 1.019 112 A HN -0.066 nan 8.150 nan 0.000 0.490 113 D N 2.920 123.309 120.400 -0.018 0.000 2.382 113 D HA 0.127 4.767 4.640 0.000 0.000 0.259 113 D C -1.036 175.235 176.300 -0.050 0.000 1.224 113 D CA -1.456 52.543 54.000 -0.002 0.000 0.894 113 D CB 0.781 41.619 40.800 0.065 0.000 1.127 113 D HN 0.219 nan 8.370 nan 0.000 0.487 114 P HA -0.230 nan 4.420 nan 0.000 0.218 114 P C 1.329 178.600 177.300 -0.049 0.000 1.146 114 P CA 0.916 63.963 63.100 -0.089 0.000 0.813 114 P CB 0.196 31.853 31.700 -0.073 0.000 0.778 115 R N 0.349 120.845 120.500 -0.007 0.000 2.096 115 R HA -0.140 4.200 4.340 0.000 0.000 0.235 115 R C 2.381 178.714 176.300 0.056 0.000 1.127 115 R CA 1.556 57.668 56.100 0.020 0.000 0.968 115 R CB -0.287 30.032 30.300 0.032 0.000 0.861 115 R HN 0.214 nan 8.270 nan 0.000 0.440 116 Q N -0.816 119.041 119.800 0.095 0.000 2.123 116 Q HA -0.065 4.275 4.340 0.000 0.000 0.196 116 Q C 2.138 178.270 176.000 0.219 0.000 0.958 116 Q CA 1.857 57.792 55.803 0.220 0.000 0.841 116 Q CB 0.197 29.179 28.738 0.406 0.000 0.915 116 Q HN 0.508 nan 8.270 nan 0.000 0.455 117 T N -1.440 113.082 114.554 -0.053 0.000 2.770 117 T HA -0.070 4.280 4.350 0.000 0.000 0.263 117 T C 2.042 176.734 174.700 -0.013 0.000 1.039 117 T CA 1.136 63.121 62.100 -0.190 0.000 1.142 117 T CB -0.672 67.941 68.868 -0.424 0.000 0.868 117 T HN 0.006 nan 8.240 nan 0.000 0.435 118 V N 2.127 122.015 119.914 -0.043 0.000 2.343 118 V HA 0.011 4.131 4.120 0.000 0.000 0.247 118 V C 3.120 179.222 176.094 0.013 0.000 1.051 118 V CA 1.821 64.103 62.300 -0.030 0.000 1.036 118 V CB -1.532 30.260 31.823 -0.052 0.000 0.654 118 V HN 0.697 nan 8.190 nan 0.000 0.451 119 G N -0.323 108.501 108.800 0.040 0.000 2.440 119 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 119 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 119 G C 1.762 176.709 174.900 0.078 0.000 1.154 119 G CA 1.103 46.236 45.100 0.056 0.000 0.767 119 G HN 0.608 nan 8.290 nan 0.000 0.552 120 A N 0.255 123.156 122.820 0.136 0.000 1.898 120 A HA 0.094 4.414 4.320 0.000 0.000 0.216 120 A C 2.331 179.974 177.584 0.098 0.000 1.181 120 A CA 1.626 53.757 52.037 0.157 0.000 0.620 120 A CB -0.414 18.769 19.000 0.305 0.000 0.819 120 A HN 0.408 nan 8.150 nan 0.000 0.442 121 L N -0.199 121.072 121.223 0.080 0.000 2.141 121 L HA -0.042 4.298 4.340 0.000 0.000 0.209 121 L C 2.350 179.220 176.870 0.000 0.000 1.094 121 L CA 1.503 56.363 54.840 0.034 0.000 0.763 121 L CB -0.480 41.590 42.059 0.019 0.000 0.908 121 L HN 0.145 nan 8.230 nan 0.000 0.437 122 V N -0.050 119.865 119.914 0.002 0.000 2.343 122 V HA -0.291 3.829 4.120 0.000 0.000 0.247 122 V C 2.772 178.862 176.094 -0.006 0.000 1.051 122 V CA 1.565 63.861 62.300 -0.008 0.000 1.036 122 V CB -1.191 30.630 31.823 -0.003 0.000 0.654 122 V HN 0.587 nan 8.190 nan 0.000 0.451 123 A N -0.204 122.618 122.820 0.002 0.000 1.902 123 A HA -0.172 4.148 4.320 0.000 0.000 0.217 123 A C 2.168 179.730 177.584 -0.037 0.000 1.181 123 A CA 1.890 53.921 52.037 -0.009 0.000 0.623 123 A CB -0.498 18.506 19.000 0.006 0.000 0.818 123 A HN 0.517 nan 8.150 nan 0.000 0.443 124 I N -0.461 120.087 120.570 -0.036 0.000 2.202 124 I HA -0.233 3.938 4.170 0.000 0.000 0.242 124 I C 2.279 178.332 176.117 -0.107 0.000 1.091 124 I CA 1.237 62.494 61.300 -0.072 0.000 1.368 124 I CB -0.305 37.664 38.000 -0.052 0.000 1.058 124 I HN 0.290 nan 8.210 nan 0.000 0.410 125 I N 0.435 120.958 120.570 -0.078 0.000 2.286 125 I HA -0.277 3.894 4.170 0.000 0.000 0.248 125 I C 2.604 178.645 176.117 -0.126 0.000 1.115 125 I CA 1.410 62.659 61.300 -0.085 0.000 1.392 125 I CB -0.354 37.634 38.000 -0.019 0.000 1.065 125 I HN 0.166 nan 8.210 nan 0.000 0.418 126 R N 0.169 120.626 120.500 -0.071 0.000 2.148 126 R HA -0.145 4.195 4.340 0.000 0.000 0.223 126 R C 2.149 178.353 176.300 -0.160 0.000 1.088 126 R CA 0.926 56.986 56.100 -0.067 0.000 0.985 126 R CB -0.134 30.163 30.300 -0.005 0.000 0.880 126 R HN 0.459 nan 8.270 nan 0.000 0.451 127 E N 1.042 121.143 120.200 -0.165 0.000 2.033 127 E HA -0.100 4.250 4.350 0.000 0.000 0.189 127 E C 1.725 178.166 176.600 -0.266 0.000 0.979 127 E CA 0.694 56.984 56.400 -0.182 0.000 0.802 127 E CB 0.155 29.766 29.700 -0.148 0.000 0.763 127 E HN 0.236 nan 8.360 nan 0.000 0.449 128 L N 0.240 121.281 121.223 -0.302 0.000 2.418 128 L HA 0.127 4.467 4.340 0.000 0.000 0.218 128 L C 0.580 177.146 176.870 -0.507 0.000 1.125 128 L CA 0.182 54.816 54.840 -0.343 0.000 0.835 128 L CB -0.214 41.661 42.059 -0.305 0.000 0.953 128 L HN 0.108 nan 8.230 nan 0.000 0.454 129 R N -0.355 119.693 120.500 -0.753 0.000 3.188 129 R HA -0.135 4.205 4.340 0.000 0.000 0.247 129 R C -2.298 173.277 176.300 -1.209 0.000 0.918 129 R CA -0.248 54.856 56.100 -1.660 0.000 0.629 129 R CB -1.732 27.419 30.300 -1.915 0.000 1.087 129 R HN 0.277 nan 8.270 nan 0.000 0.462 130 P HA -0.050 nan 4.420 nan 0.000 0.271 130 P C 0.282 177.633 177.300 0.087 0.000 1.216 130 P CA 0.160 63.151 63.100 -0.181 0.000 0.771 130 P CB 0.537 32.194 31.700 -0.072 0.000 0.864 131 H N 0.812 120.000 119.070 0.197 0.000 2.470 131 H HA 0.099 4.655 4.556 0.000 0.000 0.289 131 H C 0.474 175.884 175.328 0.136 0.000 1.033 131 H CA 0.911 57.121 56.048 0.270 0.000 1.331 131 H CB 0.410 30.329 29.762 0.261 0.000 1.414 131 H HN 0.156 nan 8.280 nan 0.000 0.545 132 V N 1.587 121.582 119.914 0.135 0.000 2.686 132 V HA 0.262 4.382 4.120 0.000 0.000 0.306 132 V C -0.325 175.737 176.094 -0.053 0.000 1.065 132 V CA -0.739 61.586 62.300 0.042 0.000 0.894 132 V CB 2.888 34.680 31.823 -0.051 0.000 1.004 132 V HN -0.164 nan 8.190 nan 0.000 0.424 133 V N 5.033 124.957 119.914 0.017 0.000 2.555 133 V HA 0.666 4.786 4.120 0.000 0.000 0.302 133 V C -0.513 175.640 176.094 0.098 0.000 1.038 133 V CA -0.540 61.752 62.300 -0.012 0.000 0.887 133 V CB 2.195 33.999 31.823 -0.033 0.000 0.991 133 V HN 0.619 nan 8.190 nan 0.000 0.434 134 V N 3.572 123.411 119.914 -0.125 0.000 2.656 134 V HA 0.815 4.935 4.120 0.000 0.000 0.307 134 V C -0.102 175.965 176.094 -0.045 0.000 1.051 134 V CA -0.144 62.109 62.300 -0.078 0.000 0.893 134 V CB 2.135 33.719 31.823 -0.399 0.000 0.999 134 V HN 0.996 nan 8.190 nan 0.000 0.426 135 T N 2.204 116.781 114.554 0.038 0.000 2.645 135 T HA 0.569 4.919 4.350 0.000 0.000 0.300 135 T C -1.338 173.274 174.700 -0.147 0.000 1.210 135 T CA -0.412 61.570 62.100 -0.198 0.000 1.034 135 T CB 1.021 69.892 68.868 0.005 0.000 1.537 135 T HN 0.370 nan 8.240 nan 0.000 0.492 136 Y N 1.743 122.068 120.300 0.042 0.000 2.330 136 Y HA 0.341 4.891 4.550 0.000 0.000 0.341 136 Y C 1.247 177.058 175.900 -0.148 0.000 1.278 136 Y CA -0.398 57.697 58.100 -0.009 0.000 1.453 136 Y CB 0.289 38.728 38.460 -0.035 0.000 1.342 136 Y HN 0.707 nan 8.280 nan 0.000 0.590 137 D N 0.398 120.681 120.400 -0.195 0.000 2.398 137 D HA 0.122 4.762 4.640 0.000 0.000 0.247 137 D C -2.188 173.426 176.300 -1.144 0.000 1.227 137 D CA -1.921 51.508 54.000 -0.951 0.000 0.980 137 D CB 0.027 40.561 40.800 -0.442 0.000 1.106 137 D HN 0.153 nan 8.370 nan 0.000 0.493 138 P HA -0.141 nan 4.420 nan 0.000 0.217 138 P C 0.457 177.419 177.300 -0.563 0.000 1.148 138 P CA 1.124 63.459 63.100 -1.275 0.000 0.828 138 P CB 0.019 31.269 31.700 -0.750 0.000 0.783 139 N N -1.546 116.933 118.700 -0.368 0.000 2.398 139 N HA 0.060 4.800 4.740 0.000 0.000 0.188 139 N C 1.045 176.478 175.510 -0.129 0.000 1.122 139 N CA 0.979 53.923 53.050 -0.176 0.000 0.866 139 N CB -0.334 38.098 38.487 -0.093 0.000 0.970 139 N HN 0.076 nan 8.380 nan 0.000 0.462 140 G N 0.935 109.649 108.800 -0.143 0.000 2.323 140 G HA2 -0.209 3.751 3.960 0.000 0.000 0.292 140 G HA3 -0.209 3.751 3.960 0.000 0.000 0.292 140 G C 1.007 175.868 174.900 -0.065 0.000 1.040 140 G CA 0.881 45.942 45.100 -0.065 0.000 0.942 140 G HN 0.673 nan 8.290 nan 0.000 0.506 141 G N -0.192 108.567 108.800 -0.067 0.000 2.601 141 G HA2 -0.366 3.594 3.960 0.000 0.000 0.306 141 G HA3 -0.366 3.594 3.960 0.000 0.000 0.306 141 G C 0.964 175.453 174.900 -0.685 0.000 1.172 141 G CA 1.129 46.086 45.100 -0.239 0.000 0.966 141 G HN 1.083 nan 8.290 nan 0.000 0.542 142 Y N 1.609 121.393 120.300 -0.861 0.000 2.293 142 Y HA 0.274 4.824 4.550 0.000 0.000 0.291 142 Y C 2.778 178.470 175.900 -0.347 0.000 1.137 142 Y CA 2.098 59.692 58.100 -0.843 0.000 1.202 142 Y CB -0.309 37.849 38.460 -0.504 0.000 0.990 142 Y HN 1.792 nan 8.280 nan 0.000 0.537 143 G N -1.813 106.933 108.800 -0.091 0.000 2.227 143 G HA2 -0.247 3.713 3.960 0.000 0.000 0.168 143 G HA3 -0.247 3.713 3.960 0.000 0.000 0.168 143 G C -0.152 174.710 174.900 -0.063 0.000 1.006 143 G CA -0.228 44.834 45.100 -0.062 0.000 0.684 143 G HN 0.531 nan 8.290 nan 0.000 0.489 144 H N 1.764 120.690 119.070 -0.240 0.000 3.064 144 H HA 0.274 4.830 4.556 0.000 0.000 0.329 144 H C -0.679 174.574 175.328 -0.126 0.000 1.020 144 H CA 0.305 56.196 56.048 -0.261 0.000 1.402 144 H CB 1.088 30.511 29.762 -0.566 0.000 1.379 144 H HN 0.075 nan 8.280 nan 0.000 0.594 145 P HA -0.198 nan 4.420 nan 0.000 0.216 145 P C 0.833 178.292 177.300 0.265 0.000 1.150 145 P CA 1.498 64.641 63.100 0.071 0.000 0.843 145 P CB 0.282 31.961 31.700 -0.035 0.000 0.787 146 D N -2.350 118.384 120.400 0.557 0.000 2.224 146 D HA -0.120 4.521 4.640 0.000 0.000 0.205 146 D C 1.861 178.381 176.300 0.366 0.000 0.965 146 D CA 0.996 55.279 54.000 0.472 0.000 0.852 146 D CB -0.512 40.527 40.800 0.397 0.000 0.947 146 D HN 0.430 nan 8.370 nan 0.000 0.494 147 H N -0.270 118.792 119.070 -0.014 0.000 2.363 147 H HA -0.010 4.546 4.556 0.000 0.000 0.301 147 H C 2.244 177.558 175.328 -0.022 0.000 1.074 147 H CA 0.369 56.226 56.048 -0.318 0.000 1.354 147 H CB 0.505 29.844 29.762 -0.705 0.000 1.397 147 H HN -0.059 nan 8.280 nan 0.000 0.516 148 V N 0.586 120.596 119.914 0.161 0.000 2.343 148 V HA -0.286 3.834 4.120 0.000 0.000 0.247 148 V C 2.205 178.417 176.094 0.197 0.000 1.051 148 V CA 2.152 64.528 62.300 0.127 0.000 1.036 148 V CB -0.553 31.311 31.823 0.069 0.000 0.654 148 V HN 0.451 nan 8.190 nan 0.000 0.451 149 H N 0.291 119.422 119.070 0.102 0.000 2.387 149 H HA -0.127 4.429 4.556 0.000 0.000 0.299 149 H C 2.371 177.763 175.328 0.108 0.000 1.090 149 H CA 2.130 58.178 56.048 -0.000 0.000 1.332 149 H CB -0.268 29.379 29.762 -0.192 0.000 1.386 149 H HN 0.367 nan 8.280 nan 0.000 0.516 150 T N -0.930 113.843 114.554 0.365 0.000 2.720 150 T HA -0.225 4.125 4.350 0.000 0.000 0.268 150 T C 1.688 176.518 174.700 0.217 0.000 1.037 150 T CA 1.759 64.089 62.100 0.383 0.000 1.144 150 T CB -0.497 68.655 68.868 0.474 0.000 0.864 150 T HN 0.605 nan 8.240 nan 0.000 0.444 151 H N 0.994 120.166 119.070 0.170 0.000 2.319 151 H HA -0.089 4.467 4.556 0.000 0.000 0.299 151 H C 2.216 177.573 175.328 0.048 0.000 1.092 151 H CA 2.151 58.261 56.048 0.103 0.000 1.302 151 H CB -0.498 29.274 29.762 0.017 0.000 1.373 151 H HN 0.197 nan 8.280 nan 0.000 0.497 152 T N -0.062 114.484 114.554 -0.013 0.000 2.652 152 T HA -0.158 4.192 4.350 0.000 0.000 0.267 152 T C 2.240 176.814 174.700 -0.210 0.000 1.039 152 T CA 1.641 63.667 62.100 -0.122 0.000 1.153 152 T CB -0.577 68.200 68.868 -0.152 0.000 0.863 152 T HN 0.167 nan 8.240 nan 0.000 0.428 153 V N 1.561 121.309 119.914 -0.277 0.000 2.343 153 V HA -0.179 3.941 4.120 0.000 0.000 0.247 153 V C 2.806 178.827 176.094 -0.122 0.000 1.051 153 V CA 2.038 64.206 62.300 -0.219 0.000 1.036 153 V CB -1.204 30.503 31.823 -0.192 0.000 0.654 153 V HN 0.533 nan 8.190 nan 0.000 0.451 154 T N -0.441 114.064 114.554 -0.081 0.000 2.746 154 T HA -0.188 4.163 4.350 0.000 0.000 0.267 154 T C 1.977 176.576 174.700 -0.169 0.000 1.039 154 T CA 2.045 64.093 62.100 -0.086 0.000 1.142 154 T CB -0.411 68.460 68.868 0.006 0.000 0.866 154 T HN 0.542 nan 8.240 nan 0.000 0.444 155 T N 2.090 116.572 114.554 -0.119 0.000 2.684 155 T HA -0.073 4.277 4.350 0.000 0.000 0.267 155 T C 2.394 177.022 174.700 -0.120 0.000 1.036 155 T CA 1.278 63.335 62.100 -0.072 0.000 1.148 155 T CB -0.559 68.267 68.868 -0.070 0.000 0.863 155 T HN 0.442 nan 8.240 nan 0.000 0.436 156 A N 1.229 123.982 122.820 -0.112 0.000 1.930 156 A HA 0.225 4.545 4.320 0.000 0.000 0.217 156 A C 2.615 180.135 177.584 -0.106 0.000 1.175 156 A CA 1.724 53.705 52.037 -0.093 0.000 0.627 156 A CB -0.985 17.961 19.000 -0.090 0.000 0.815 156 A HN 0.507 nan 8.150 nan 0.000 0.443 157 A N -0.566 122.178 122.820 -0.126 0.000 1.898 157 A HA 0.038 4.358 4.320 0.000 0.000 0.216 157 A C 2.203 179.696 177.584 -0.152 0.000 1.181 157 A CA 1.637 53.606 52.037 -0.114 0.000 0.620 157 A CB -0.886 18.055 19.000 -0.099 0.000 0.819 157 A HN 0.356 nan 8.150 nan 0.000 0.442 158 V N -0.041 119.717 119.914 -0.260 0.000 2.343 158 V HA -0.266 3.854 4.120 0.000 0.000 0.247 158 V C 3.047 179.012 176.094 -0.215 0.000 1.051 158 V CA 1.982 64.083 62.300 -0.332 0.000 1.036 158 V CB -1.180 30.213 31.823 -0.717 0.000 0.654 158 V HN 0.613 nan 8.190 nan 0.000 0.451 159 A N -0.227 122.491 122.820 -0.170 0.000 1.898 159 A HA -0.050 4.270 4.320 0.000 0.000 0.216 159 A C 2.322 179.856 177.584 -0.083 0.000 1.181 159 A CA 2.001 53.975 52.037 -0.105 0.000 0.620 159 A CB -0.606 18.353 19.000 -0.068 0.000 0.819 159 A HN 0.576 nan 8.150 nan 0.000 0.442 160 A N -0.621 122.154 122.820 -0.075 0.000 2.072 160 A HA 0.411 4.731 4.320 0.000 0.000 0.216 160 A C 2.354 179.913 177.584 -0.042 0.000 1.156 160 A CA 1.311 53.317 52.037 -0.052 0.000 0.701 160 A CB -0.737 18.238 19.000 -0.042 0.000 0.816 160 A HN 0.953 nan 8.150 nan 0.000 0.458 161 A N -0.221 122.570 122.820 -0.048 0.000 1.948 161 A HA 0.027 4.347 4.320 0.000 0.000 0.220 161 A C 2.127 179.711 177.584 -0.001 0.000 1.177 161 A CA 1.884 53.914 52.037 -0.011 0.000 0.636 161 A CB -0.999 18.007 19.000 0.010 0.000 0.815 161 A HN 0.803 nan 8.150 nan 0.000 0.449 162 G N -1.519 107.252 108.800 -0.049 0.000 3.088 162 G HA2 0.394 4.355 3.960 0.000 0.000 0.217 162 G HA3 0.394 4.355 3.960 0.000 0.000 0.217 162 G C 0.048 174.915 174.900 -0.055 0.000 1.159 162 G CA 0.306 45.365 45.100 -0.069 0.000 0.760 162 G HN 0.241 nan 8.290 nan 0.000 0.550 163 V N 0.880 120.770 119.914 -0.041 0.000 2.383 163 V HA 0.769 4.889 4.120 0.000 0.000 0.275 163 V C 0.783 176.865 176.094 -0.020 0.000 1.036 163 V CA 0.448 62.728 62.300 -0.034 0.000 0.889 163 V CB 0.224 32.026 31.823 -0.034 0.000 0.985 163 V HN 0.715 nan 8.190 nan 0.000 0.459 172 G N -0.897 107.892 108.800 -0.018 0.000 2.472 172 G HA2 0.048 4.009 3.960 0.000 0.000 0.212 172 G HA3 0.048 4.009 3.960 0.000 0.000 0.212 172 G C -0.217 174.688 174.900 0.010 0.000 1.484 172 G CA -0.173 44.925 45.100 -0.004 0.000 0.542 172 G HN 0.263 nan 8.290 nan 0.000 1.118 173 D N 2.890 123.300 120.400 0.017 0.000 2.399 173 D HA 0.260 4.900 4.640 0.000 0.000 0.241 173 D C -1.963 174.377 176.300 0.066 0.000 1.133 173 D CA -0.546 53.476 54.000 0.037 0.000 0.890 173 D CB 1.610 42.438 40.800 0.046 0.000 1.201 173 D HN 0.130 nan 8.370 nan 0.000 0.432 174 P HA 0.037 nan 4.420 nan 0.000 0.269 174 P C -0.581 176.819 177.300 0.167 0.000 1.215 174 P CA -0.430 62.716 63.100 0.077 0.000 0.780 174 P CB 0.996 32.711 31.700 0.025 0.000 0.898 175 W N 2.177 123.438 121.300 -0.065 0.000 2.968 175 W HA 0.233 4.894 4.660 0.000 0.000 0.337 175 W C -1.633 174.836 176.519 -0.084 0.000 1.060 175 W CA -0.522 56.777 57.345 -0.076 0.000 1.240 175 W CB 2.052 31.457 29.460 -0.091 0.000 1.370 175 W HN 0.130 nan 8.180 nan 0.000 0.459 176 T N 4.704 118.812 114.554 -0.743 0.000 2.728 176 T HA 0.195 4.545 4.350 0.000 0.000 0.296 176 T C 0.063 174.241 174.700 -0.870 0.000 0.940 176 T CA -0.256 61.479 62.100 -0.607 0.000 1.013 176 T CB 1.311 69.916 68.868 -0.439 0.000 0.912 176 T HN 0.198 nan 8.240 nan 0.000 0.484 177 V N 7.990 127.641 119.914 -0.438 0.000 2.450 177 V HA 0.061 4.182 4.120 0.000 0.000 0.281 177 V C -1.124 174.862 176.094 -0.180 0.000 1.019 177 V CA -1.072 61.109 62.300 -0.198 0.000 1.062 177 V CB 0.776 32.554 31.823 -0.075 0.000 0.979 177 V HN 0.744 nan 8.190 nan 0.000 0.477 178 P HA -0.070 nan 4.420 nan 0.000 0.215 178 P C -0.002 177.271 177.300 -0.044 0.000 1.157 178 P CA 1.327 64.386 63.100 -0.068 0.000 0.868 178 P CB 0.233 31.963 31.700 0.049 0.000 0.788 179 K N -1.433 118.968 120.400 0.003 0.000 2.427 179 K HA 0.450 4.770 4.320 0.000 0.000 0.252 179 K C -1.441 175.165 176.600 0.010 0.000 0.931 179 K CA -0.711 55.538 56.287 -0.063 0.000 0.793 179 K CB 2.046 34.516 32.500 -0.049 0.000 1.211 179 K HN -0.203 nan 8.250 nan 0.000 0.426 180 F N 3.469 123.226 119.950 -0.321 0.000 2.507 180 F HA 0.458 4.985 4.527 0.000 0.000 0.328 180 F C -1.616 173.958 175.800 -0.376 0.000 1.136 180 F CA -1.176 56.682 58.000 -0.237 0.000 0.930 180 F CB 0.702 39.596 39.000 -0.178 0.000 1.166 180 F HN 0.451 nan 8.300 nan 0.000 0.436 181 Y N 3.411 123.561 120.300 -0.250 0.000 2.562 181 Y HA 0.526 5.077 4.550 0.000 0.000 0.343 181 Y C -0.966 174.778 175.900 -0.260 0.000 1.025 181 Y CA -0.804 57.081 58.100 -0.358 0.000 1.082 181 Y CB 1.640 40.003 38.460 -0.161 0.000 1.264 181 Y HN 0.411 nan 8.280 nan 0.000 0.478 182 W N 1.011 122.288 121.300 -0.039 0.000 2.529 182 W HA 0.379 5.039 4.660 0.000 0.000 0.321 182 W C 0.016 176.562 176.519 0.044 0.000 1.047 182 W CA -1.505 55.806 57.345 -0.058 0.000 1.216 182 W CB 1.609 31.010 29.460 -0.098 0.000 1.357 182 W HN 0.281 nan 8.180 nan 0.000 0.489 183 T N 3.342 118.047 114.554 0.252 0.000 2.832 183 T HA 0.536 4.886 4.350 0.000 0.000 0.296 183 T C -0.430 174.243 174.700 -0.044 0.000 0.968 183 T CA -0.168 61.944 62.100 0.019 0.000 1.107 183 T CB 0.221 69.144 68.868 0.092 0.000 0.916 183 T HN 0.354 nan 8.240 nan 0.000 0.517 184 V N 3.465 123.251 119.914 -0.213 0.000 3.102 184 V HA 0.774 4.894 4.120 0.000 0.000 0.312 184 V C -0.750 175.294 176.094 -0.083 0.000 1.135 184 V CA -1.447 60.746 62.300 -0.179 0.000 1.022 184 V CB 1.716 33.170 31.823 -0.615 0.000 1.056 184 V HN 0.824 nan 8.190 nan 0.000 0.436 185 L N 3.041 124.307 121.223 0.072 0.000 2.281 185 L HA 0.772 5.112 4.340 0.000 0.000 0.285 185 L C 0.727 177.593 176.870 -0.007 0.000 1.074 185 L CA 0.546 55.433 54.840 0.078 0.000 0.817 185 L CB 0.522 42.676 42.059 0.159 0.000 1.168 185 L HN 1.071 nan 8.230 nan 0.000 0.434 186 G N 5.586 114.304 108.800 -0.136 0.000 2.391 186 G HA2 0.206 4.166 3.960 0.000 0.000 0.305 186 G HA3 0.206 4.166 3.960 0.000 0.000 0.305 186 G C 0.835 175.621 174.900 -0.189 0.000 1.072 186 G CA -0.475 44.391 45.100 -0.390 0.000 1.016 186 G HN 0.748 nan 8.290 nan 0.000 0.418 187 L N 3.545 124.705 121.223 -0.105 0.000 2.012 187 L HA -0.153 4.188 4.340 0.000 0.000 0.210 187 L C 2.857 179.695 176.870 -0.053 0.000 1.073 187 L CA 2.834 57.625 54.840 -0.081 0.000 0.748 187 L CB -0.909 41.108 42.059 -0.069 0.000 0.891 187 L HN 0.622 nan 8.230 nan 0.000 0.431 188 S N -0.162 115.519 115.700 -0.031 0.000 2.382 188 S HA -0.132 4.339 4.470 0.000 0.000 0.228 188 S C 2.153 176.765 174.600 0.020 0.000 1.027 188 S CA 1.047 59.251 58.200 0.006 0.000 0.991 188 S CB -0.681 62.545 63.200 0.042 0.000 0.823 188 S HN 0.497 nan 8.310 nan 0.000 0.469 189 A N 1.630 124.457 122.820 0.011 0.000 1.930 189 A HA 0.162 4.482 4.320 0.000 0.000 0.217 189 A C 2.211 179.827 177.584 0.053 0.000 1.175 189 A CA 1.361 53.443 52.037 0.075 0.000 0.627 189 A CB -0.794 18.311 19.000 0.175 0.000 0.815 189 A HN 0.498 nan 8.150 nan 0.000 0.443 190 L N -0.069 121.164 121.223 0.016 0.000 2.056 190 L HA -0.120 4.221 4.340 0.000 0.000 0.207 190 L C 2.114 178.990 176.870 0.010 0.000 1.078 190 L CA 1.549 56.396 54.840 0.012 0.000 0.749 190 L CB -0.400 41.647 42.059 -0.021 0.000 0.901 190 L HN 0.311 nan 8.230 nan 0.000 0.433 191 I N -0.145 120.424 120.570 -0.001 0.000 2.099 191 I HA -0.305 3.866 4.170 0.000 0.000 0.239 191 I C 2.741 178.869 176.117 0.017 0.000 1.066 191 I CA 1.909 63.210 61.300 0.002 0.000 1.324 191 I CB -1.778 36.219 38.000 -0.004 0.000 1.037 191 I HN 0.518 nan 8.210 nan 0.000 0.401 192 S N 0.774 116.490 115.700 0.026 0.000 2.399 192 S HA -0.101 4.369 4.470 0.000 0.000 0.231 192 S C 2.191 176.814 174.600 0.039 0.000 1.022 192 S CA 1.112 59.332 58.200 0.033 0.000 0.983 192 S CB -1.311 61.913 63.200 0.040 0.000 0.803 192 S HN 0.474 nan 8.310 nan 0.000 0.480 193 G N 1.545 110.371 108.800 0.044 0.000 2.402 193 G HA2 0.098 4.058 3.960 0.000 0.000 0.216 193 G HA3 0.098 4.058 3.960 0.000 0.000 0.216 193 G C 1.679 176.607 174.900 0.046 0.000 1.162 193 G CA 0.779 45.908 45.100 0.049 0.000 0.777 193 G HN 0.772 nan 8.290 nan 0.000 0.539 194 A N 0.825 123.669 122.820 0.040 0.000 1.898 194 A HA 0.029 4.349 4.320 0.000 0.000 0.216 194 A C 2.425 180.034 177.584 0.043 0.000 1.181 194 A CA 1.425 53.487 52.037 0.043 0.000 0.620 194 A CB -0.338 18.681 19.000 0.032 0.000 0.819 194 A HN 0.343 nan 8.150 nan 0.000 0.442 195 R N -0.489 120.032 120.500 0.034 0.000 2.148 195 R HA -0.023 4.318 4.340 0.000 0.000 0.227 195 R C 2.114 178.435 176.300 0.035 0.000 1.103 195 R CA 0.998 57.117 56.100 0.032 0.000 0.983 195 R CB -0.358 29.956 30.300 0.025 0.000 0.874 195 R HN 0.490 nan 8.270 nan 0.000 0.451 196 A N 1.076 123.919 122.820 0.038 0.000 2.206 196 A HA 0.086 4.406 4.320 0.000 0.000 0.211 196 A C 0.950 178.560 177.584 0.043 0.000 1.158 196 A CA 0.118 52.178 52.037 0.038 0.000 0.761 196 A CB -0.094 18.929 19.000 0.039 0.000 0.801 196 A HN 0.092 nan 8.150 nan 0.000 0.473 197 L N 1.132 122.386 121.223 0.052 0.000 2.416 197 L HA 0.291 4.631 4.340 0.000 0.000 0.272 197 L C 0.315 177.217 176.870 0.053 0.000 1.161 197 L CA -0.505 54.372 54.840 0.062 0.000 0.845 197 L CB 1.081 43.190 42.059 0.082 0.000 1.119 197 L HN 0.263 nan 8.230 nan 0.000 0.464 198 V N 0.834 120.777 119.914 0.049 0.000 2.975 198 V HA 0.432 4.552 4.120 0.000 0.000 0.318 198 V C -1.993 174.121 176.094 0.035 0.000 1.077 198 V CA -1.689 60.633 62.300 0.037 0.000 1.000 198 V CB 1.231 33.071 31.823 0.028 0.000 1.066 198 V HN 0.491 nan 8.190 nan 0.000 0.452 199 P HA -0.187 nan 4.420 nan 0.000 0.217 199 P C 0.911 178.207 177.300 -0.006 0.000 1.158 199 P CA 2.067 65.173 63.100 0.010 0.000 0.887 199 P CB 0.046 31.748 31.700 0.003 0.000 0.792 200 D N -1.294 119.103 120.400 -0.004 0.000 2.350 200 D HA -0.104 4.536 4.640 0.000 0.000 0.216 200 D C 1.069 177.361 176.300 -0.013 0.000 0.968 200 D CA 0.853 54.843 54.000 -0.017 0.000 0.894 200 D CB -0.466 40.328 40.800 -0.009 0.000 0.909 200 D HN 0.265 nan 8.370 nan 0.000 0.520 201 D N -0.145 120.266 120.400 0.018 0.000 2.323 201 D HA 0.055 4.695 4.640 0.000 0.000 0.209 201 D C 0.736 177.078 176.300 0.070 0.000 0.973 201 D CA 0.300 54.334 54.000 0.057 0.000 0.874 201 D CB 0.839 41.694 40.800 0.092 0.000 0.930 201 D HN 0.236 nan 8.370 nan 0.000 0.521 202 L N 0.358 121.582 121.223 0.002 0.000 2.333 202 L HA 0.444 4.784 4.340 0.000 0.000 0.269 202 L C 0.434 177.067 176.870 -0.396 0.000 1.010 202 L CA -0.968 53.827 54.840 -0.075 0.000 0.818 202 L CB 2.240 44.378 42.059 0.131 0.000 1.306 202 L HN -0.416 nan 8.230 nan 0.000 0.430 203 R N 2.057 121.968 120.500 -0.981 0.000 2.490 203 R HA 0.206 4.546 4.340 0.000 0.000 0.278 203 R C -1.470 174.550 176.300 -0.466 0.000 1.069 203 R CA -1.524 54.058 56.100 -0.862 0.000 1.080 203 R CB 0.714 30.197 30.300 -1.361 0.000 1.030 203 R HN 0.410 nan 8.270 nan 0.000 0.491 204 P HA -0.242 nan 4.420 nan 0.000 0.217 204 P C 0.554 177.826 177.300 -0.048 0.000 1.148 204 P CA 1.511 64.542 63.100 -0.115 0.000 0.828 204 P CB 0.225 31.873 31.700 -0.086 0.000 0.783 205 E N -1.758 118.408 120.200 -0.056 0.000 2.489 205 E HA -0.068 4.282 4.350 0.000 0.000 0.193 205 E C 0.124 176.879 176.600 0.258 0.000 1.057 205 E CA 0.007 56.455 56.400 0.080 0.000 0.866 205 E CB -0.506 29.247 29.700 0.089 0.000 0.916 205 E HN 0.213 nan 8.360 nan 0.000 0.500 206 W N 1.712 123.026 121.300 0.024 0.000 2.303 206 W HA 0.402 5.062 4.660 0.000 0.000 0.334 206 W C 0.353 176.888 176.519 0.027 0.000 1.197 206 W CA -1.314 56.048 57.345 0.028 0.000 1.262 206 W CB 0.952 30.430 29.460 0.031 0.000 1.153 206 W HN -0.148 nan 8.180 nan 0.000 0.596 207 V N 1.225 121.283 119.914 0.239 0.000 2.686 207 V HA 0.539 4.659 4.120 0.000 0.000 0.306 207 V C -0.761 175.392 176.094 0.098 0.000 1.065 207 V CA -1.442 60.942 62.300 0.141 0.000 0.894 207 V CB 1.128 33.008 31.823 0.096 0.000 1.004 207 V HN 0.230 nan 8.190 nan 0.000 0.424 208 L N 6.997 128.273 121.223 0.088 0.000 2.380 208 L HA 0.484 4.825 4.340 0.000 0.000 0.273 208 L C -1.571 175.323 176.870 0.039 0.000 1.138 208 L CA -0.903 53.972 54.840 0.060 0.000 0.832 208 L CB 0.032 42.127 42.059 0.060 0.000 1.124 208 L HN 0.628 nan 8.230 nan 0.000 0.454 209 P HA 0.179 nan 4.420 nan 0.000 0.270 209 P C -0.545 176.757 177.300 0.004 0.000 1.223 209 P CA -0.281 62.829 63.100 0.017 0.000 0.785 209 P CB 1.054 32.763 31.700 0.016 0.000 0.923 210 R N 0.149 120.648 120.500 -0.002 0.000 3.112 210 R HA 0.594 4.934 4.340 0.000 0.000 0.227 210 R C 1.673 177.953 176.300 -0.034 0.000 1.519 210 R CA -0.553 55.540 56.100 -0.012 0.000 1.051 210 R CB -0.040 30.258 30.300 -0.003 0.000 1.652 210 R HN 0.405 nan 8.270 nan 0.000 0.517 211 A N 1.308 124.106 122.820 -0.036 0.000 1.841 211 A HA -0.196 4.125 4.320 0.000 0.000 0.216 211 A C 1.322 178.873 177.584 -0.056 0.000 1.199 211 A CA 2.130 54.135 52.037 -0.054 0.000 0.621 211 A CB -0.931 18.044 19.000 -0.041 0.000 0.835 211 A HN 0.893 nan 8.150 nan 0.000 0.445 212 D N 0.042 120.423 120.400 -0.031 0.000 2.420 212 D HA -0.131 4.509 4.640 0.000 0.000 0.233 212 D C 0.623 176.920 176.300 -0.005 0.000 1.017 212 D CA 1.087 55.076 54.000 -0.018 0.000 0.951 212 D CB -0.430 40.367 40.800 -0.005 0.000 0.877 212 D HN 0.729 nan 8.370 nan 0.000 0.528 213 E N -0.193 119.996 120.200 -0.019 0.000 2.583 213 E HA 0.302 4.652 4.350 0.000 0.000 0.213 213 E C 0.237 176.812 176.600 -0.042 0.000 0.989 213 E CA -0.124 56.283 56.400 0.012 0.000 0.991 213 E CB 1.124 30.839 29.700 0.024 0.000 1.040 213 E HN 0.293 nan 8.360 nan 0.000 0.481 214 I N 1.082 121.557 120.570 -0.160 0.000 2.714 214 I HA 0.238 4.408 4.170 0.000 0.000 0.274 214 I C -0.013 175.864 176.117 -0.400 0.000 1.261 214 I CA -0.207 60.823 61.300 -0.450 0.000 1.008 214 I CB 1.586 39.336 38.000 -0.417 0.000 1.289 214 I HN -0.043 nan 8.210 nan 0.000 0.529 215 A N 3.953 126.602 122.820 -0.286 0.000 2.500 215 A HA 0.347 4.667 4.320 0.000 0.000 0.267 215 A C 0.678 178.222 177.584 -0.068 0.000 1.290 215 A CA -0.035 51.925 52.037 -0.129 0.000 0.928 215 A CB -0.333 18.662 19.000 -0.009 0.000 1.066 215 A HN 0.676 nan 8.150 nan 0.000 0.516 216 F N -2.935 116.963 119.950 -0.087 0.000 2.775 216 F HA 0.574 5.101 4.527 0.000 0.000 0.313 216 F C 0.566 176.347 175.800 -0.032 0.000 1.121 216 F CA -1.115 56.837 58.000 -0.081 0.000 1.206 216 F CB -0.497 38.448 39.000 -0.091 0.000 1.052 216 F HN 0.017 nan 8.300 nan 0.000 0.524 217 G N 0.321 108.965 108.800 -0.260 0.000 2.507 217 G HA2 0.380 4.340 3.960 0.000 0.000 0.271 217 G HA3 0.380 4.340 3.960 0.000 0.000 0.271 217 G C -1.744 173.160 174.900 0.008 0.000 1.189 217 G CA -0.256 44.785 45.100 -0.098 0.000 0.859 217 G HN 0.223 nan 8.290 nan 0.000 0.542 218 Y N 0.064 120.330 120.300 -0.058 0.000 2.420 218 Y HA 0.449 5.000 4.550 0.000 0.000 0.334 218 Y C 1.103 176.987 175.900 -0.028 0.000 1.094 218 Y CA -0.734 57.353 58.100 -0.021 0.000 1.126 218 Y CB 1.965 40.425 38.460 0.000 0.000 1.217 218 Y HN 0.676 nan 8.280 nan 0.000 0.462 219 S N 0.104 115.878 115.700 0.124 0.000 2.632 219 S HA 0.121 4.591 4.470 0.000 0.000 0.267 219 S C 0.422 175.144 174.600 0.203 0.000 1.276 219 S CA -0.640 57.625 58.200 0.109 0.000 0.998 219 S CB 0.888 64.131 63.200 0.072 0.000 0.953 219 S HN 0.639 nan 8.310 nan 0.000 0.547 220 D N 0.937 121.477 120.400 0.232 0.000 2.218 220 D HA -0.048 4.592 4.640 0.000 0.000 0.204 220 D C 1.115 177.688 176.300 0.454 0.000 0.976 220 D CA 1.394 55.663 54.000 0.448 0.000 0.853 220 D CB -0.500 40.474 40.800 0.289 0.000 0.939 220 D HN 0.711 nan 8.370 nan 0.000 0.481 221 D N -0.593 119.962 120.400 0.258 0.000 2.183 221 D HA -0.029 4.611 4.640 0.000 0.000 0.203 221 D C 2.096 178.542 176.300 0.245 0.000 0.969 221 D CA 1.230 55.360 54.000 0.217 0.000 0.842 221 D CB -0.371 40.504 40.800 0.125 0.000 0.957 221 D HN 0.243 nan 8.370 nan 0.000 0.484 222 G N -0.033 108.919 108.800 0.254 0.000 2.623 222 G HA2 0.045 4.005 3.960 0.000 0.000 0.214 222 G HA3 0.045 4.005 3.960 0.000 0.000 0.214 222 G C 0.609 175.677 174.900 0.279 0.000 1.138 222 G CA -0.169 45.106 45.100 0.292 0.000 0.794 222 G HN 0.182 nan 8.290 nan 0.000 0.535 223 I N 1.044 121.748 120.570 0.224 0.000 2.474 223 I HA 0.164 4.334 4.170 0.000 0.000 0.287 223 I C 0.381 176.459 176.117 -0.065 0.000 1.048 223 I CA -0.345 60.925 61.300 -0.050 0.000 1.383 223 I CB 1.537 39.320 38.000 -0.363 0.000 1.412 223 I HN -0.055 nan 8.210 nan 0.000 0.531 224 D N 4.218 124.550 120.400 -0.112 0.000 2.422 224 D HA 0.291 4.931 4.640 0.000 0.000 0.218 224 D C 0.177 176.492 176.300 0.024 0.000 1.047 224 D CA 0.461 54.482 54.000 0.034 0.000 0.885 224 D CB 0.981 41.821 40.800 0.068 0.000 1.035 224 D HN 0.574 nan 8.370 nan 0.000 0.502 225 A N 0.183 122.924 122.820 -0.131 0.000 2.606 225 A HA 0.624 4.944 4.320 0.000 0.000 0.293 225 A C -1.636 175.837 177.584 -0.185 0.000 1.082 225 A CA -0.578 51.428 52.037 -0.052 0.000 0.685 225 A CB 2.193 21.218 19.000 0.041 0.000 1.284 225 A HN -0.077 nan 8.150 nan 0.000 0.408 226 V N 0.838 120.703 119.914 -0.083 0.000 2.888 226 V HA 0.698 4.818 4.120 0.000 0.000 0.309 226 V C -1.534 174.523 176.094 -0.062 0.000 1.114 226 V CA -0.443 61.761 62.300 -0.159 0.000 0.940 226 V CB 2.180 33.905 31.823 -0.163 0.000 1.021 226 V HN 1.006 nan 8.190 nan 0.000 0.426 227 V N 5.845 125.706 119.914 -0.089 0.000 2.326 227 V HA 0.488 4.608 4.120 0.000 0.000 0.281 227 V C -0.183 175.781 176.094 -0.216 0.000 1.015 227 V CA -0.464 61.741 62.300 -0.157 0.000 0.823 227 V CB 1.425 33.181 31.823 -0.112 0.000 1.009 227 V HN 0.940 nan 8.190 nan 0.000 0.436 228 E N 4.103 124.179 120.200 -0.207 0.000 2.042 228 E HA 0.573 4.923 4.350 0.000 0.000 0.260 228 E C 0.179 176.657 176.600 -0.203 0.000 0.975 228 E CA -0.249 56.063 56.400 -0.147 0.000 0.799 228 E CB 1.480 31.150 29.700 -0.049 0.000 1.131 228 E HN 0.780 nan 8.360 nan 0.000 0.423 229 A N 3.325 126.018 122.820 -0.212 0.000 2.332 229 A HA 0.176 4.496 4.320 0.000 0.000 0.258 229 A C 0.260 177.820 177.584 -0.041 0.000 1.087 229 A CA -0.724 51.216 52.037 -0.161 0.000 0.802 229 A CB 0.450 19.382 19.000 -0.112 0.000 1.042 229 A HN 0.631 nan 8.150 nan 0.000 0.489 230 D N -0.092 120.318 120.400 0.017 0.000 2.433 230 D HA 0.102 4.743 4.640 0.000 0.000 0.255 230 D C 0.757 177.067 176.300 0.016 0.000 1.226 230 D CA -0.226 53.786 54.000 0.020 0.000 1.015 230 D CB 0.304 41.124 40.800 0.033 0.000 1.091 230 D HN 0.479 nan 8.370 nan 0.000 0.527 231 E N -0.711 119.498 120.200 0.015 0.000 2.153 231 E HA -0.249 4.101 4.350 0.000 0.000 0.194 231 E C 1.777 178.385 176.600 0.014 0.000 0.988 231 E CA 1.453 57.862 56.400 0.015 0.000 0.811 231 E CB -0.232 29.477 29.700 0.015 0.000 0.746 231 E HN 0.489 nan 8.360 nan 0.000 0.466 232 Q N 0.084 119.892 119.800 0.013 0.000 2.084 232 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 232 Q C 1.982 177.988 176.000 0.009 0.000 0.978 232 Q CA 2.261 58.069 55.803 0.009 0.000 0.844 232 Q CB -0.715 28.026 28.738 0.005 0.000 0.898 232 Q HN 0.295 nan 8.270 nan 0.000 0.426 233 A N 0.333 123.162 122.820 0.016 0.000 1.930 233 A HA -0.147 4.173 4.320 0.000 0.000 0.217 233 A C 2.186 179.775 177.584 0.008 0.000 1.175 233 A CA 1.449 53.496 52.037 0.016 0.000 0.627 233 A CB -0.587 18.436 19.000 0.039 0.000 0.815 233 A HN 0.390 nan 8.150 nan 0.000 0.443 234 R N -0.450 120.056 120.500 0.009 0.000 2.092 234 R HA -0.083 4.257 4.340 0.000 0.000 0.231 234 R C 2.280 178.589 176.300 0.015 0.000 1.119 234 R CA 1.250 57.357 56.100 0.011 0.000 0.970 234 R CB -0.327 29.982 30.300 0.015 0.000 0.864 234 R HN 0.463 nan 8.270 nan 0.000 0.440 235 A N 0.578 123.406 122.820 0.015 0.000 1.930 235 A HA -0.079 4.241 4.320 0.000 0.000 0.217 235 A C 2.277 179.868 177.584 0.012 0.000 1.175 235 A CA 1.544 53.591 52.037 0.016 0.000 0.627 235 A CB -0.536 18.472 19.000 0.014 0.000 0.815 235 A HN 0.494 nan 8.150 nan 0.000 0.443 236 A N -0.085 122.738 122.820 0.005 0.000 1.898 236 A HA -0.153 4.167 4.320 0.000 0.000 0.216 236 A C 2.120 179.704 177.584 -0.000 0.000 1.181 236 A CA 1.927 53.963 52.037 -0.002 0.000 0.620 236 A CB -0.447 18.548 19.000 -0.009 0.000 0.819 236 A HN 0.554 nan 8.150 nan 0.000 0.442 237 K N -0.175 120.227 120.400 0.003 0.000 2.063 237 K HA -0.112 4.208 4.320 0.000 0.000 0.208 237 K C 1.797 178.411 176.600 0.023 0.000 1.048 237 K CA 1.665 57.956 56.287 0.007 0.000 0.928 237 K CB -0.289 32.215 32.500 0.006 0.000 0.713 237 K HN 0.225 nan 8.250 nan 0.000 0.442 238 V N 1.311 121.242 119.914 0.028 0.000 2.287 238 V HA -0.269 3.852 4.120 0.000 0.000 0.248 238 V C 2.465 178.582 176.094 0.038 0.000 1.053 238 V CA 2.056 64.380 62.300 0.040 0.000 1.027 238 V CB -0.759 31.089 31.823 0.042 0.000 0.646 238 V HN 0.522 nan 8.190 nan 0.000 0.447 239 A N -0.142 122.692 122.820 0.023 0.000 1.933 239 A HA -0.106 4.215 4.320 0.000 0.000 0.218 239 A C 2.416 180.002 177.584 0.003 0.000 1.175 239 A CA 2.070 54.115 52.037 0.013 0.000 0.628 239 A CB -0.748 18.253 19.000 0.002 0.000 0.814 239 A HN 0.577 nan 8.150 nan 0.000 0.444 240 A N -0.244 122.579 122.820 0.005 0.000 1.902 240 A HA -0.028 4.292 4.320 0.000 0.000 0.217 240 A C 2.163 179.782 177.584 0.058 0.000 1.181 240 A CA 1.456 53.493 52.037 0.001 0.000 0.623 240 A CB -0.581 18.427 19.000 0.013 0.000 0.818 240 A HN 0.471 nan 8.150 nan 0.000 0.443 241 L N -0.819 120.459 121.223 0.091 0.000 2.046 241 L HA -0.189 4.151 4.340 0.000 0.000 0.208 241 L C 3.068 180.011 176.870 0.121 0.000 1.077 241 L CA 1.013 55.937 54.840 0.140 0.000 0.747 241 L CB -0.547 41.567 42.059 0.092 0.000 0.896 241 L HN 0.444 nan 8.230 nan 0.000 0.432 242 A N 0.038 122.902 122.820 0.073 0.000 2.019 242 A HA -0.146 4.175 4.320 0.000 0.000 0.219 242 A C 2.474 180.080 177.584 0.037 0.000 1.164 242 A CA 1.577 53.654 52.037 0.067 0.000 0.644 242 A CB -0.555 18.477 19.000 0.052 0.000 0.805 242 A HN 0.411 nan 8.150 nan 0.000 0.449 243 A N -1.393 121.405 122.820 -0.037 0.000 2.067 243 A HA -0.087 4.233 4.320 0.000 0.000 0.219 243 A C 1.258 178.729 177.584 -0.188 0.000 1.158 243 A CA 0.734 52.687 52.037 -0.140 0.000 0.661 243 A CB -0.584 18.268 19.000 -0.248 0.000 0.801 243 A HN 0.594 nan 8.150 nan 0.000 0.452 244 H N 0.055 119.145 119.070 0.032 0.000 2.638 244 H HA 0.432 4.989 4.556 0.000 0.000 0.232 244 H C 1.628 177.004 175.328 0.080 0.000 1.756 244 H CA 0.302 56.376 56.048 0.043 0.000 1.234 244 H CB -0.179 29.599 29.762 0.028 0.000 1.616 244 H HN 0.480 nan 8.280 nan 0.000 0.510 245 A N 1.302 124.225 122.820 0.173 0.000 1.986 245 A HA -0.201 4.120 4.320 0.000 0.000 0.220 245 A C 2.510 180.224 177.584 0.216 0.000 1.171 245 A CA 2.119 54.271 52.037 0.191 0.000 0.640 245 A CB -0.525 18.599 19.000 0.208 0.000 0.811 245 A HN 0.568 nan 8.150 nan 0.000 0.451 246 T N -4.064 110.637 114.554 0.245 0.000 3.055 246 T HA 0.006 4.356 4.350 0.000 0.000 0.265 246 T C 1.544 176.336 174.700 0.154 0.000 1.111 246 T CA 1.216 63.449 62.100 0.222 0.000 1.118 246 T CB 0.027 69.038 68.868 0.239 0.000 0.909 246 T HN 0.437 nan 8.240 nan 0.000 0.501 247 Q N 0.059 119.945 119.800 0.143 0.000 2.431 247 Q HA 0.397 4.737 4.340 0.000 0.000 0.244 247 Q C 0.264 176.300 176.000 0.059 0.000 0.880 247 Q CA 0.330 56.181 55.803 0.079 0.000 0.954 247 Q CB 1.178 29.940 28.738 0.039 0.000 1.105 247 Q HN 0.446 nan 8.270 nan 0.000 0.558 248 V N 0.847 120.818 119.914 0.095 0.000 2.876 248 V HA 0.492 4.612 4.120 0.000 0.000 0.312 248 V C -0.579 175.582 176.094 0.112 0.000 1.085 248 V CA -0.904 61.438 62.300 0.070 0.000 0.945 248 V CB 2.620 34.484 31.823 0.067 0.000 1.017 248 V HN -0.210 nan 8.190 nan 0.000 0.428 249 V N 3.876 123.859 119.914 0.114 0.000 2.378 249 V HA 0.420 4.541 4.120 0.000 0.000 0.288 249 V C -0.189 176.080 176.094 0.292 0.000 1.016 249 V CA -0.617 61.822 62.300 0.233 0.000 0.840 249 V CB 1.754 33.802 31.823 0.375 0.000 0.994 249 V HN 0.618 nan 8.190 nan 0.000 0.431 250 V N 4.206 124.275 119.914 0.259 0.000 2.498 250 V HA 0.518 4.638 4.120 0.000 0.000 0.279 250 V C 1.208 177.509 176.094 0.345 0.000 1.048 250 V CA -0.072 62.388 62.300 0.266 0.000 0.967 250 V CB 1.408 33.327 31.823 0.159 0.000 0.988 250 V HN 0.960 nan 8.190 nan 0.000 0.473 251 G N 5.325 114.395 108.800 0.449 0.000 2.664 251 G HA2 0.198 4.158 3.960 0.000 0.000 0.242 251 G HA3 0.198 4.158 3.960 0.000 0.000 0.242 251 G C -0.764 174.194 174.900 0.097 0.000 1.225 251 G CA -0.521 44.729 45.100 0.250 0.000 0.849 251 G HN 0.640 nan 8.290 nan 0.000 0.581 252 P HA -0.139 nan 4.420 nan 0.000 0.218 252 P C 1.467 178.781 177.300 0.023 0.000 1.146 252 P CA 2.066 65.167 63.100 0.000 0.000 0.813 252 P CB 0.074 31.750 31.700 -0.041 0.000 0.778 253 T N -6.180 108.396 114.554 0.037 0.000 3.069 253 T HA 0.404 4.754 4.350 0.000 0.000 0.252 253 T C 1.415 176.149 174.700 0.057 0.000 1.053 253 T CA 0.462 62.586 62.100 0.041 0.000 0.964 253 T CB -0.674 68.216 68.868 0.037 0.000 1.005 253 T HN 0.220 nan 8.240 nan 0.000 0.532 254 G N 2.160 111.008 108.800 0.079 0.000 2.160 254 G HA2 -0.265 3.696 3.960 0.000 0.000 0.251 254 G HA3 -0.265 3.696 3.960 0.000 0.000 0.251 254 G C 0.977 175.928 174.900 0.085 0.000 1.008 254 G CA 0.235 45.386 45.100 0.085 0.000 0.724 254 G HN 0.469 nan 8.290 nan 0.000 0.514 255 R N -0.550 120.009 120.500 0.098 0.000 2.308 255 R HA 0.618 4.958 4.340 0.000 0.000 0.202 255 R C 1.021 177.389 176.300 0.113 0.000 0.898 255 R CA 1.148 57.302 56.100 0.091 0.000 1.046 255 R CB 0.313 30.661 30.300 0.080 0.000 1.026 255 R HN 1.135 nan 8.270 nan 0.000 0.512 256 A N -0.021 122.897 122.820 0.164 0.000 2.594 256 A HA 0.844 5.164 4.320 0.000 0.000 0.291 256 A C -1.534 176.171 177.584 0.202 0.000 1.105 256 A CA -0.154 51.991 52.037 0.180 0.000 0.694 256 A CB 1.774 20.929 19.000 0.258 0.000 1.291 256 A HN 0.122 nan 8.150 nan 0.000 0.410 257 A N -0.620 122.194 122.820 -0.010 0.000 2.594 257 A HA 1.036 5.356 4.320 0.000 0.000 0.291 257 A C -0.537 176.688 177.584 -0.599 0.000 1.105 257 A CA -0.024 51.905 52.037 -0.180 0.000 0.694 257 A CB 1.202 20.183 19.000 -0.032 0.000 1.291 257 A HN 2.655 nan 8.150 nan 0.000 0.410 258 A N 0.188 122.553 122.820 -0.757 0.000 2.539 258 A HA 0.776 5.096 4.320 0.000 0.000 0.296 258 A C -0.749 176.627 177.584 -0.346 0.000 1.073 258 A CA -0.487 51.091 52.037 -0.765 0.000 0.700 258 A CB 0.716 18.766 19.000 -1.584 0.000 1.296 258 A HN 0.903 nan 8.150 nan 0.000 0.405 259 L N 0.096 121.179 121.223 -0.233 0.000 2.770 259 L HA 0.353 4.693 4.340 0.000 0.000 0.229 259 L C 1.700 178.525 176.870 -0.076 0.000 1.173 259 L CA -0.533 54.240 54.840 -0.112 0.000 0.871 259 L CB 0.484 42.487 42.059 -0.093 0.000 1.682 259 L HN 0.791 nan 8.230 nan 0.000 0.523 260 S N 0.294 115.975 115.700 -0.031 0.000 2.419 260 S HA -0.144 4.326 4.470 0.000 0.000 0.233 260 S C 1.297 175.897 174.600 0.000 0.000 1.016 260 S CA 1.574 59.776 58.200 0.003 0.000 0.974 260 S CB -0.598 62.608 63.200 0.009 0.000 0.786 260 S HN 0.741 nan 8.310 nan 0.000 0.492 261 N N 1.723 120.408 118.700 -0.024 0.000 2.571 261 N HA -0.028 4.712 4.740 0.000 0.000 0.189 261 N C 0.026 175.528 175.510 -0.014 0.000 1.154 261 N CA 0.368 53.411 53.050 -0.012 0.000 0.907 261 N CB -0.753 37.726 38.487 -0.013 0.000 0.977 261 N HN 0.167 nan 8.380 nan 0.000 0.449 262 N N -1.003 117.667 118.700 -0.051 0.000 2.753 262 N HA -0.203 4.537 4.740 0.000 0.000 0.251 262 N C -0.886 174.538 175.510 -0.143 0.000 1.097 262 N CA 0.530 53.539 53.050 -0.069 0.000 0.786 262 N CB -1.397 37.162 38.487 0.120 0.000 1.137 262 N HN 0.517 nan 8.380 nan 0.000 0.566 263 L N 0.967 122.096 121.223 -0.155 0.000 2.295 263 L HA 0.426 4.766 4.340 0.000 0.000 0.288 263 L C 0.674 177.407 176.870 -0.229 0.000 1.079 263 L CA -0.322 54.453 54.840 -0.109 0.000 0.830 263 L CB 0.336 42.377 42.059 -0.031 0.000 1.200 263 L HN 0.185 nan 8.230 nan 0.000 0.438 264 A N 6.787 129.479 122.820 -0.214 0.000 2.401 264 A HA 0.572 4.892 4.320 0.000 0.000 0.259 264 A C -0.615 176.910 177.584 -0.099 0.000 1.103 264 A CA -0.205 51.672 52.037 -0.266 0.000 0.789 264 A CB 0.324 19.334 19.000 0.016 0.000 1.035 264 A HN 0.781 nan 8.150 nan 0.000 0.491 265 L N 3.991 125.150 121.223 -0.107 0.000 2.401 265 L HA 0.490 4.830 4.340 0.000 0.000 0.266 265 L C -2.273 174.606 176.870 0.015 0.000 0.991 265 L CA -2.183 52.648 54.840 -0.015 0.000 0.818 265 L CB 2.911 44.974 42.059 0.007 0.000 1.321 265 L HN 0.530 nan 8.230 nan 0.000 0.413 266 P HA 0.193 nan 4.420 nan 0.000 0.275 266 P C -0.760 176.572 177.300 0.054 0.000 1.228 266 P CA -0.130 63.005 63.100 0.058 0.000 0.786 266 P CB 1.115 32.850 31.700 0.058 0.000 0.927 267 I N 3.361 123.966 120.570 0.058 0.000 2.282 267 I HA 0.212 4.382 4.170 0.000 0.000 0.290 267 I C 0.522 176.667 176.117 0.047 0.000 1.090 267 I CA -0.428 60.902 61.300 0.051 0.000 1.231 267 I CB -0.011 38.022 38.000 0.055 0.000 1.434 267 I HN 0.102 nan 8.210 nan 0.000 0.487 268 L N 4.252 125.502 121.223 0.045 0.000 2.375 268 L HA 0.512 4.852 4.340 0.000 0.000 0.268 268 L C 1.372 178.256 176.870 0.023 0.000 1.058 268 L CA -0.286 54.578 54.840 0.041 0.000 0.803 268 L CB 1.526 43.619 42.059 0.057 0.000 1.212 268 L HN 0.585 nan 8.230 nan 0.000 0.451 269 A N 0.007 122.836 122.820 0.014 0.000 2.081 269 A HA 0.036 4.356 4.320 0.000 0.000 0.214 269 A C 0.326 177.884 177.584 -0.043 0.000 1.158 269 A CA 0.399 52.430 52.037 -0.010 0.000 0.724 269 A CB -0.184 18.812 19.000 -0.007 0.000 0.826 269 A HN 0.720 nan 8.150 nan 0.000 0.463 270 D N 1.053 121.430 120.400 -0.039 0.000 2.198 270 D HA 0.458 5.098 4.640 0.000 0.000 0.245 270 D C -0.527 175.653 176.300 -0.200 0.000 1.079 270 D CA 0.118 54.044 54.000 -0.125 0.000 0.854 270 D CB 1.111 41.861 40.800 -0.084 0.000 1.148 270 D HN 0.406 nan 8.370 nan 0.000 0.456 271 E N 1.057 121.069 120.200 -0.314 0.000 2.248 271 E HA 0.374 4.724 4.350 0.000 0.000 0.267 271 E C -0.866 175.349 176.600 -0.640 0.000 0.877 271 E CA -0.759 55.443 56.400 -0.331 0.000 0.759 271 E CB 1.689 31.312 29.700 -0.128 0.000 1.182 271 E HN 0.375 nan 8.360 nan 0.000 0.418 272 H N 0.651 119.424 119.070 -0.495 0.000 2.533 272 H HA 0.516 5.072 4.556 0.000 0.000 0.343 272 H C -1.113 173.684 175.328 -0.884 0.000 1.160 272 H CA -0.324 55.388 56.048 -0.559 0.000 1.218 272 H CB 0.920 30.412 29.762 -0.449 0.000 1.566 272 H HN 0.399 nan 8.280 nan 0.000 0.522 273 Y N -0.639 119.557 120.300 -0.173 0.000 2.588 273 Y HA 0.517 5.068 4.550 0.000 0.000 0.343 273 Y C -0.970 174.869 175.900 -0.102 0.000 1.065 273 Y CA -1.146 56.878 58.100 -0.128 0.000 1.038 273 Y CB 1.642 39.977 38.460 -0.209 0.000 1.297 273 Y HN 0.305 nan 8.280 nan 0.000 0.467 274 V N 2.834 122.821 119.914 0.122 0.000 2.487 274 V HA 0.311 4.431 4.120 0.000 0.000 0.298 274 V C -0.877 175.137 176.094 -0.134 0.000 1.028 274 V CA -0.806 61.478 62.300 -0.027 0.000 0.860 274 V CB 1.811 33.590 31.823 -0.074 0.000 0.991 274 V HN 0.551 nan 8.190 nan 0.000 0.427 275 L N 4.947 126.044 121.223 -0.210 0.000 2.369 275 L HA 0.501 4.841 4.340 0.000 0.000 0.279 275 L C 1.033 177.493 176.870 -0.683 0.000 1.108 275 L CA 0.862 55.379 54.840 -0.539 0.000 0.852 275 L CB 0.987 42.793 42.059 -0.421 0.000 1.169 275 L HN 0.768 nan 8.230 nan 0.000 0.452 276 A N 3.765 126.035 122.820 -0.918 0.000 2.140 276 A HA 0.638 4.958 4.320 0.000 0.000 0.209 276 A C 0.826 178.136 177.584 -0.457 0.000 1.181 276 A CA 0.639 52.073 52.037 -1.004 0.000 0.824 276 A CB -0.093 17.884 19.000 -1.706 0.000 0.879 276 A HN 0.793 nan 8.150 nan 0.000 0.480 277 G N -1.950 106.650 108.800 -0.332 0.000 2.766 277 G HA2 0.625 4.586 3.960 0.000 0.000 0.297 277 G HA3 0.625 4.586 3.960 0.000 0.000 0.297 277 G C -0.149 174.649 174.900 -0.169 0.000 1.431 277 G CA 0.079 45.109 45.100 -0.117 0.000 1.042 277 G HN 1.614 nan 8.290 nan 0.000 0.542 278 G N -0.157 108.562 108.800 -0.137 0.000 2.603 278 G HA2 0.418 4.378 3.960 0.000 0.000 0.686 278 G HA3 0.418 4.378 3.960 0.000 0.000 0.686 278 G C 0.004 174.822 174.900 -0.137 0.000 1.286 278 G CA 0.196 45.216 45.100 -0.133 0.000 0.871 278 G HN 2.169 nan 8.290 nan 0.000 0.568 279 S N -0.206 115.435 115.700 -0.100 0.000 2.541 279 S HA 0.870 5.340 4.470 0.000 0.000 0.283 279 S C 0.595 175.159 174.600 -0.059 0.000 1.196 279 S CA 0.521 58.677 58.200 -0.074 0.000 1.062 279 S CB 1.801 64.972 63.200 -0.049 0.000 1.009 279 S HN 2.338 nan 8.310 nan 0.000 0.502 280 A N 2.639 125.434 122.820 -0.040 0.000 2.351 280 A HA 0.696 5.017 4.320 0.000 0.000 0.257 280 A C 0.890 178.495 177.584 0.036 0.000 1.087 280 A CA -0.110 51.930 52.037 0.005 0.000 0.798 280 A CB -0.346 18.669 19.000 0.026 0.000 1.033 280 A HN 1.213 nan 8.150 nan 0.000 0.488 281 G N -0.555 108.288 108.800 0.072 0.000 2.574 281 G HA2 0.560 4.520 3.960 0.000 0.000 0.248 281 G HA3 0.560 4.520 3.960 0.000 0.000 0.248 281 G C 0.472 175.419 174.900 0.078 0.000 1.422 281 G CA -0.060 45.085 45.100 0.074 0.000 1.051 281 G HN 1.530 nan 8.290 nan 0.000 0.560 282 A N -0.638 122.230 122.820 0.080 0.000 2.511 282 A HA 0.491 4.811 4.320 0.000 0.000 0.242 282 A C 0.577 178.219 177.584 0.097 0.000 1.069 282 A CA 0.251 52.335 52.037 0.077 0.000 0.763 282 A CB 0.059 19.102 19.000 0.071 0.000 1.001 282 A HN 0.555 nan 8.150 nan 0.000 0.498 283 R N 1.122 121.677 120.500 0.092 0.000 2.664 283 R HA 0.425 4.765 4.340 0.000 0.000 0.286 283 R C -0.619 175.734 176.300 0.088 0.000 0.967 283 R CA -0.743 55.426 56.100 0.116 0.000 0.933 283 R CB 1.341 31.712 30.300 0.117 0.000 1.146 283 R HN 0.907 nan 8.270 nan 0.000 0.468 284 D N 0.654 121.111 120.400 0.096 0.000 2.507 284 D HA 0.022 4.662 4.640 0.000 0.000 0.280 284 D C 0.379 176.673 176.300 -0.010 0.000 1.219 284 D CA -0.461 53.566 54.000 0.045 0.000 1.085 284 D CB 0.360 41.191 40.800 0.053 0.000 1.134 284 D HN 0.329 nan 8.370 nan 0.000 0.583 285 E N -1.207 118.967 120.200 -0.044 0.000 2.265 285 E HA -0.085 4.265 4.350 0.000 0.000 0.196 285 E C 1.800 178.309 176.600 -0.151 0.000 0.996 285 E CA 0.999 57.353 56.400 -0.076 0.000 0.832 285 E CB -0.141 29.516 29.700 -0.071 0.000 0.756 285 E HN 0.341 nan 8.360 nan 0.000 0.491 286 R N -0.969 119.374 120.500 -0.262 0.000 2.297 286 R HA 0.163 4.503 4.340 0.000 0.000 0.197 286 R C 0.916 176.951 176.300 -0.440 0.000 0.943 286 R CA 0.559 56.341 56.100 -0.531 0.000 1.038 286 R CB 0.385 30.023 30.300 -1.104 0.000 0.957 286 R HN 0.221 nan 8.270 nan 0.000 0.484 287 G N 0.206 108.922 108.800 -0.140 0.000 2.137 287 G HA2 -0.187 3.774 3.960 0.000 0.000 0.237 287 G HA3 -0.187 3.774 3.960 0.000 0.000 0.237 287 G C -0.638 174.443 174.900 0.302 0.000 1.002 287 G CA -0.266 44.867 45.100 0.056 0.000 0.702 287 G HN 0.128 nan 8.290 nan 0.000 0.515 288 W N 0.830 122.171 121.300 0.068 0.000 2.606 288 W HA 0.661 5.321 4.660 0.000 0.000 0.332 288 W C 0.449 177.015 176.519 0.079 0.000 1.052 288 W CA -1.924 55.472 57.345 0.085 0.000 1.223 288 W CB 0.681 30.200 29.460 0.099 0.000 1.383 288 W HN 0.196 nan 8.180 nan 0.000 0.524 289 E N 0.211 120.592 120.200 0.302 0.000 2.374 289 E HA 0.225 4.576 4.350 0.000 0.000 0.260 289 E C 0.719 177.434 176.600 0.192 0.000 1.101 289 E CA 0.181 56.704 56.400 0.205 0.000 0.907 289 E CB 0.992 30.800 29.700 0.180 0.000 1.014 289 E HN 0.353 nan 8.360 nan 0.000 0.427 290 T N -2.282 112.361 114.554 0.147 0.000 3.132 290 T HA 0.145 4.495 4.350 0.000 0.000 0.274 290 T C -0.302 174.443 174.700 0.075 0.000 1.011 290 T CA -0.482 61.686 62.100 0.113 0.000 0.899 290 T CB 0.256 69.190 68.868 0.110 0.000 1.089 290 T HN 0.279 nan 8.240 nan 0.000 0.543 291 D N 0.409 120.867 120.400 0.097 0.000 2.966 291 D HA 0.285 4.925 4.640 0.000 0.000 0.222 291 D C 0.827 177.189 176.300 0.103 0.000 1.292 291 D CA -0.609 53.479 54.000 0.148 0.000 0.907 291 D CB 1.729 42.644 40.800 0.191 0.000 1.621 291 D HN 0.026 nan 8.370 nan 0.000 0.557 292 L N 2.686 123.935 121.223 0.043 0.000 2.265 292 L HA -0.031 4.310 4.340 0.000 0.000 0.215 292 L C 1.934 178.829 176.870 0.042 0.000 1.117 292 L CA 0.785 55.523 54.840 -0.169 0.000 0.782 292 L CB -0.060 41.717 42.059 -0.471 0.000 0.914 292 L HN 0.432 nan 8.230 nan 0.000 0.441 293 L N -0.107 121.150 121.223 0.057 0.000 2.591 293 L HA 0.183 4.523 4.340 0.000 0.000 0.228 293 L C 1.315 178.294 176.870 0.181 0.000 1.133 293 L CA -0.611 54.290 54.840 0.102 0.000 0.880 293 L CB -0.388 41.689 42.059 0.030 0.000 1.033 293 L HN 0.093 nan 8.230 nan 0.000 0.450 294 A N 0.425 123.343 122.820 0.164 0.000 2.567 294 A HA 0.327 4.647 4.320 0.000 0.000 0.240 294 A C 1.513 179.170 177.584 0.121 0.000 1.053 294 A CA 0.823 52.949 52.037 0.148 0.000 0.755 294 A CB -0.294 18.790 19.000 0.140 0.000 0.978 294 A HN 0.612 nan 8.150 nan 0.000 0.507 295 G N 1.101 109.960 108.800 0.097 0.000 2.179 295 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 295 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 295 G C 0.562 175.478 174.900 0.027 0.000 0.977 295 G CA 0.566 45.699 45.100 0.056 0.000 0.641 295 G HN 0.881 nan 8.290 nan 0.000 0.533 296 L N 0.240 121.491 121.223 0.046 0.000 2.592 296 L HA 0.405 4.745 4.340 0.000 0.000 0.227 296 L C 2.121 178.848 176.870 -0.238 0.000 1.127 296 L CA 0.702 55.509 54.840 -0.055 0.000 0.884 296 L CB -0.086 42.001 42.059 0.048 0.000 1.065 296 L HN 0.987 nan 8.230 nan 0.000 0.457 297 G N 0.031 108.763 108.800 -0.113 0.000 2.137 297 G HA2 -0.295 3.666 3.960 0.000 0.000 0.237 297 G HA3 -0.295 3.666 3.960 0.000 0.000 0.237 297 G C -0.020 174.787 174.900 -0.154 0.000 1.002 297 G CA -0.409 44.611 45.100 -0.133 0.000 0.702 297 G HN 0.147 nan 8.290 nan 0.000 0.515 298 F N 1.756 121.735 119.950 0.048 0.000 2.412 298 F HA 0.599 5.126 4.527 0.000 0.000 0.348 298 F C 1.181 177.083 175.800 0.171 0.000 1.102 298 F CA 0.544 58.606 58.000 0.103 0.000 1.196 298 F CB 1.615 40.651 39.000 0.059 0.000 1.144 298 F HN 0.244 nan 8.300 nan 0.000 0.541 299 T N 0.043 114.845 114.554 0.413 0.000 2.906 299 T HA 0.812 5.162 4.350 0.000 0.000 0.295 299 T C -0.547 174.305 174.700 0.253 0.000 1.061 299 T CA -1.162 61.100 62.100 0.270 0.000 1.000 299 T CB 1.554 70.517 68.868 0.159 0.000 1.103 299 T HN 0.757 nan 8.240 nan 0.000 0.486 300 A N 1.988 124.863 122.820 0.092 0.000 2.425 300 A HA 0.572 4.892 4.320 0.000 0.000 0.249 300 A C 0.737 178.346 177.584 0.042 0.000 1.084 300 A CA -0.535 51.474 52.037 -0.046 0.000 0.781 300 A CB -0.388 18.553 19.000 -0.098 0.000 1.019 300 A HN 0.924 nan 8.150 nan 0.000 0.490 301 S N 0.755 116.515 115.700 0.099 0.000 2.563 301 S HA 0.379 4.849 4.470 0.000 0.000 0.294 301 S C 1.443 176.018 174.600 -0.042 0.000 1.279 301 S CA 0.989 59.268 58.200 0.132 0.000 1.069 301 S CB 0.342 63.713 63.200 0.285 0.000 0.828 301 S HN 2.199 nan 8.310 nan 0.000 0.497 302 G N 2.034 110.733 108.800 -0.169 0.000 2.176 302 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 302 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 302 G C 0.235 175.079 174.900 -0.094 0.000 0.979 302 G CA 0.342 45.365 45.100 -0.129 0.000 0.641 302 G HN 1.114 nan 8.290 nan 0.000 0.530 303 T N 0.000 114.505 114.554 -0.081 0.000 3.816 303 T HA 0.000 4.350 4.350 0.000 0.000 0.228 303 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 303 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 303 T HN 0.000 nan 8.240 nan 0.000 0.658