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 1zk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 N N 1.637 120.336 118.700 -0.003 0.000 2.708 2 N HA -0.163 4.626 4.740 0.082 0.000 0.249 2 N C 0.760 176.252 175.510 -0.030 0.000 1.097 2 N CA 1.413 54.452 53.050 -0.019 0.000 0.710 2 N CB -0.738 37.739 38.487 -0.016 0.000 1.032 2 N HN 0.666 nan 8.380 nan 0.000 0.551 3 R N -0.518 119.965 120.500 -0.028 0.000 2.235 3 R HA 0.070 4.459 4.340 0.082 0.000 0.213 3 R C 0.812 177.059 176.300 -0.087 0.000 1.059 3 R CA 0.911 56.988 56.100 -0.039 0.000 0.997 3 R CB 0.143 30.435 30.300 -0.012 0.000 0.884 3 R HN 0.349 nan 8.270 nan 0.000 0.462 4 L N 0.993 122.144 121.223 -0.119 0.000 3.141 4 L HA 0.185 4.573 4.340 0.082 0.000 0.267 4 L C -0.358 176.434 176.870 -0.131 0.000 1.281 4 L CA -0.627 54.106 54.840 -0.177 0.000 1.037 4 L CB 0.243 42.120 42.059 -0.304 0.000 1.407 4 L HN -0.039 nan 8.230 nan 0.000 0.566 5 D N 1.398 121.745 120.400 -0.088 0.000 2.581 5 D HA 0.106 4.795 4.640 0.082 0.000 0.238 5 D C 1.454 177.713 176.300 -0.069 0.000 1.145 5 D CA 1.811 55.772 54.000 -0.066 0.000 0.866 5 D CB 0.811 41.584 40.800 -0.046 0.000 1.151 5 D HN 0.458 nan 8.370 nan 0.000 0.500 6 G N 3.407 112.169 108.800 -0.065 0.000 2.212 6 G HA2 -0.281 3.727 3.960 0.082 0.000 0.266 6 G HA3 -0.281 3.727 3.960 0.082 0.000 0.266 6 G C 0.391 175.251 174.900 -0.067 0.000 0.978 6 G CA 0.459 45.526 45.100 -0.055 0.000 0.632 6 G HN 0.564 nan 8.290 nan 0.000 0.537 7 K N 0.197 120.539 120.400 -0.098 0.000 2.295 7 K HA 0.549 4.918 4.320 0.082 0.000 0.270 7 K C 0.131 176.667 176.600 -0.108 0.000 1.011 7 K CA -0.238 55.984 56.287 -0.108 0.000 0.953 7 K CB 1.872 34.271 32.500 -0.169 0.000 0.956 7 K HN 0.212 nan 8.250 nan 0.000 0.477 8 V N 1.582 121.453 119.914 -0.072 0.000 2.443 8 V HA 0.462 4.631 4.120 0.082 0.000 0.293 8 V C -0.478 175.598 176.094 -0.029 0.000 1.021 8 V CA -0.984 61.277 62.300 -0.064 0.000 0.848 8 V CB 1.523 33.350 31.823 0.007 0.000 0.998 8 V HN 0.839 nan 8.190 nan 0.000 0.424 9 A N 6.091 128.904 122.820 -0.013 0.000 2.342 9 A HA 0.910 5.279 4.320 0.082 0.000 0.323 9 A C -0.795 176.799 177.584 0.016 0.000 1.125 9 A CA -0.574 51.503 52.037 0.066 0.000 0.785 9 A CB 1.022 20.189 19.000 0.280 0.000 1.221 9 A HN 0.762 nan 8.150 nan 0.000 0.463 10 I N 2.383 122.933 120.570 -0.033 0.000 2.359 10 I HA 0.373 4.592 4.170 0.082 0.000 0.294 10 I C -0.771 175.341 176.117 -0.009 0.000 0.987 10 I CA -0.233 61.018 61.300 -0.081 0.000 1.225 10 I CB 1.437 39.295 38.000 -0.236 0.000 1.366 10 I HN 0.479 nan 8.210 nan 0.000 0.466 11 I N 5.502 126.058 120.570 -0.023 0.000 2.420 11 I HA 0.191 4.409 4.170 0.082 0.000 0.282 11 I C 0.336 176.452 176.117 -0.002 0.000 1.019 11 I CA -0.532 60.751 61.300 -0.028 0.000 1.130 11 I CB 1.789 39.724 38.000 -0.108 0.000 1.262 11 I HN 0.558 nan 8.210 nan 0.000 0.454 12 T N 1.584 116.160 114.554 0.036 0.000 2.913 12 T HA 0.428 4.827 4.350 0.082 0.000 0.297 12 T C 1.100 175.823 174.700 0.038 0.000 1.029 12 T CA 0.140 62.263 62.100 0.038 0.000 1.104 12 T CB 1.425 70.347 68.868 0.089 0.000 0.964 12 T HN 1.045 nan 8.240 nan 0.000 0.532 13 G N 1.464 110.289 108.800 0.041 0.000 2.323 13 G HA2 -0.116 3.893 3.960 0.082 0.000 0.292 13 G HA3 -0.116 3.893 3.960 0.082 0.000 0.292 13 G C 0.722 175.643 174.900 0.035 0.000 1.040 13 G CA 0.002 45.128 45.100 0.043 0.000 0.942 13 G HN 1.482 nan 8.290 nan 0.000 0.506 14 G N -0.894 107.935 108.800 0.049 0.000 3.141 14 G HA2 0.341 4.350 3.960 0.082 0.000 0.218 14 G HA3 0.341 4.350 3.960 0.082 0.000 0.218 14 G C 1.351 176.270 174.900 0.033 0.000 1.170 14 G CA 1.428 46.541 45.100 0.021 0.000 0.769 14 G HN 1.200 nan 8.290 nan 0.000 0.546 15 T N -1.794 112.790 114.554 0.049 0.000 3.060 15 T HA 0.470 4.869 4.350 0.082 0.000 0.249 15 T C 0.542 175.239 174.700 -0.004 0.000 1.079 15 T CA -0.048 62.064 62.100 0.020 0.000 1.013 15 T CB 0.150 69.021 68.868 0.005 0.000 0.975 15 T HN 0.057 nan 8.240 nan 0.000 0.518 16 L N -0.099 121.125 121.223 0.002 0.000 2.424 16 L HA 0.650 5.039 4.340 0.082 0.000 0.258 16 L C 1.249 178.116 176.870 -0.005 0.000 0.995 16 L CA -0.706 54.133 54.840 -0.002 0.000 0.821 16 L CB 1.667 43.732 42.059 0.010 0.000 1.383 16 L HN 0.313 nan 8.230 nan 0.000 0.410 17 G N 1.259 110.055 108.800 -0.006 0.000 2.651 17 G HA2 -0.356 3.653 3.960 0.082 0.000 0.315 17 G HA3 -0.356 3.653 3.960 0.082 0.000 0.315 17 G C 0.866 175.756 174.900 -0.016 0.000 1.258 17 G CA 0.832 45.930 45.100 -0.003 0.000 1.002 17 G HN 0.634 nan 8.290 nan 0.000 0.551 18 I N 1.649 122.213 120.570 -0.009 0.000 2.163 18 I HA -0.110 4.109 4.170 0.082 0.000 0.243 18 I C 3.156 179.237 176.117 -0.060 0.000 1.085 18 I CA 2.074 63.359 61.300 -0.025 0.000 1.347 18 I CB -0.769 37.228 38.000 -0.004 0.000 1.044 18 I HN 0.625 nan 8.210 nan 0.000 0.408 19 G N 0.753 109.524 108.800 -0.050 0.000 2.440 19 G HA2 -0.275 3.734 3.960 0.082 0.000 0.218 19 G HA3 -0.275 3.734 3.960 0.082 0.000 0.218 19 G C 1.650 176.493 174.900 -0.096 0.000 1.154 19 G CA 0.763 45.817 45.100 -0.076 0.000 0.767 19 G HN 0.284 nan 8.290 nan 0.000 0.552 20 L N 1.165 122.351 121.223 -0.061 0.000 2.093 20 L HA 0.231 4.620 4.340 0.082 0.000 0.208 20 L C 3.002 179.822 176.870 -0.083 0.000 1.085 20 L CA 2.024 56.829 54.840 -0.058 0.000 0.755 20 L CB -0.550 41.489 42.059 -0.034 0.000 0.904 20 L HN 0.216 nan 8.230 nan 0.000 0.435 21 A N -0.289 122.475 122.820 -0.092 0.000 1.930 21 A HA -0.138 4.231 4.320 0.082 0.000 0.217 21 A C 2.237 179.720 177.584 -0.168 0.000 1.175 21 A CA 1.878 53.846 52.037 -0.115 0.000 0.627 21 A CB -0.807 18.127 19.000 -0.109 0.000 0.815 21 A HN 0.496 nan 8.150 nan 0.000 0.443 22 I N -0.119 120.317 120.570 -0.222 0.000 2.179 22 I HA -0.303 3.916 4.170 0.082 0.000 0.242 22 I C 2.992 178.821 176.117 -0.481 0.000 1.088 22 I CA 1.126 62.184 61.300 -0.405 0.000 1.357 22 I CB -0.395 37.297 38.000 -0.512 0.000 1.051 22 I HN 0.354 nan 8.210 nan 0.000 0.409 23 A N 0.402 123.030 122.820 -0.319 0.000 1.883 23 A HA -0.227 4.142 4.320 0.082 0.000 0.217 23 A C 2.396 179.949 177.584 -0.053 0.000 1.186 23 A CA 2.597 54.527 52.037 -0.179 0.000 0.624 23 A CB -1.174 17.770 19.000 -0.094 0.000 0.822 23 A HN 0.404 nan 8.150 nan 0.000 0.444 24 T N 0.089 114.609 114.554 -0.058 0.000 2.708 24 T HA -0.117 4.282 4.350 0.082 0.000 0.266 24 T C 1.942 176.652 174.700 0.017 0.000 1.037 24 T CA 1.581 63.669 62.100 -0.019 0.000 1.146 24 T CB -0.149 68.696 68.868 -0.038 0.000 0.865 24 T HN 0.345 nan 8.240 nan 0.000 0.435 25 K N 0.638 121.043 120.400 0.010 0.000 2.155 25 K HA 0.129 4.498 4.320 0.082 0.000 0.203 25 K C 2.010 178.743 176.600 0.222 0.000 1.052 25 K CA 0.855 57.185 56.287 0.072 0.000 0.948 25 K CB -0.671 31.819 32.500 -0.017 0.000 0.728 25 K HN 0.455 nan 8.250 nan 0.000 0.448 26 F N 0.801 120.723 119.950 -0.047 0.000 2.102 26 F HA -0.238 4.337 4.527 0.080 0.000 0.298 26 F C 2.403 178.171 175.800 -0.054 0.000 1.105 26 F CA 0.501 58.473 58.000 -0.046 0.000 1.239 26 F CB -0.201 38.765 39.000 -0.056 0.000 0.991 26 F HN -0.245 nan 8.300 nan 0.000 0.474 27 V N 0.055 120.053 119.914 0.140 0.000 2.343 27 V HA -0.312 3.857 4.120 0.082 0.000 0.247 27 V C 2.167 178.277 176.094 0.026 0.000 1.051 27 V CA 2.142 64.466 62.300 0.039 0.000 1.036 27 V CB -0.608 31.227 31.823 0.020 0.000 0.654 27 V HN 0.362 nan 8.190 nan 0.000 0.451 28 E N -0.032 120.195 120.200 0.046 0.000 2.160 28 E HA -0.232 4.167 4.350 0.082 0.000 0.195 28 E C 1.714 178.332 176.600 0.030 0.000 0.991 28 E CA 1.145 57.569 56.400 0.039 0.000 0.810 28 E CB 0.063 29.797 29.700 0.056 0.000 0.742 28 E HN 0.551 nan 8.360 nan 0.000 0.466 29 E N -1.037 119.179 120.200 0.026 0.000 2.465 29 E HA 0.072 4.470 4.350 0.082 0.000 0.191 29 E C 0.864 177.437 176.600 -0.046 0.000 1.053 29 E CA 0.624 57.020 56.400 -0.005 0.000 0.869 29 E CB 1.026 30.717 29.700 -0.014 0.000 0.977 29 E HN 0.456 nan 8.360 nan 0.000 0.483 30 G N 0.912 109.686 108.800 -0.043 0.000 2.179 30 G HA2 -0.252 3.756 3.960 0.082 0.000 0.220 30 G HA3 -0.252 3.756 3.960 0.082 0.000 0.220 30 G C 0.519 175.362 174.900 -0.095 0.000 0.990 30 G CA 0.024 45.088 45.100 -0.060 0.000 0.646 30 G HN 0.482 nan 8.290 nan 0.000 0.517 31 A N 0.342 123.093 122.820 -0.115 0.000 2.371 31 A HA 0.648 5.017 4.320 0.082 0.000 0.257 31 A C 0.537 178.011 177.584 -0.184 0.000 1.089 31 A CA 0.031 51.979 52.037 -0.149 0.000 0.794 31 A CB 0.529 19.429 19.000 -0.166 0.000 1.029 31 A HN 0.191 nan 8.150 nan 0.000 0.488 32 K N 0.725 120.941 120.400 -0.307 0.000 2.174 32 K HA 0.572 4.941 4.320 0.082 0.000 0.275 32 K C -0.910 175.369 176.600 -0.535 0.000 1.015 32 K CA -0.355 55.537 56.287 -0.659 0.000 0.933 32 K CB 1.518 33.345 32.500 -1.121 0.000 1.025 32 K HN 0.347 nan 8.250 nan 0.000 0.463 33 V N 2.929 122.534 119.914 -0.515 0.000 2.686 33 V HA 0.347 4.516 4.120 0.082 0.000 0.306 33 V C -0.843 175.296 176.094 0.075 0.000 1.065 33 V CA -0.930 61.298 62.300 -0.119 0.000 0.894 33 V CB 1.878 33.693 31.823 -0.012 0.000 1.004 33 V HN 0.719 nan 8.190 nan 0.000 0.424 34 M N 6.758 126.436 119.600 0.129 0.000 2.114 34 M HA 0.649 5.178 4.480 0.082 0.000 0.332 34 M C -0.693 175.640 176.300 0.055 0.000 1.014 34 M CA -0.303 55.082 55.300 0.141 0.000 0.956 34 M CB 1.019 33.659 32.600 0.066 0.000 1.551 34 M HN 0.661 nan 8.290 nan 0.000 0.427 35 I N 1.861 122.495 120.570 0.105 0.000 2.498 35 I HA 0.871 5.090 4.170 0.082 0.000 0.301 35 I C -0.339 175.856 176.117 0.130 0.000 0.984 35 I CA -0.512 60.857 61.300 0.114 0.000 1.204 35 I CB 1.829 39.922 38.000 0.156 0.000 1.362 35 I HN 0.742 nan 8.210 nan 0.000 0.471 36 T N 0.945 115.562 114.554 0.105 0.000 2.906 36 T HA 0.772 5.171 4.350 0.082 0.000 0.295 36 T C -1.052 173.779 174.700 0.217 0.000 1.075 36 T CA -0.556 61.589 62.100 0.076 0.000 1.005 36 T CB 2.135 70.999 68.868 -0.006 0.000 1.136 36 T HN 0.958 nan 8.240 nan 0.000 0.498 37 D N -0.246 120.332 120.400 0.297 0.000 2.671 37 D HA 0.237 4.926 4.640 0.082 0.000 0.273 37 D C 0.870 177.238 176.300 0.113 0.000 1.264 37 D CA -0.991 53.110 54.000 0.169 0.000 0.788 37 D CB 0.968 41.871 40.800 0.170 0.000 1.324 37 D HN 0.706 nan 8.370 nan 0.000 0.424 38 R N -0.599 119.864 120.500 -0.061 0.000 2.235 38 R HA 0.014 4.403 4.340 0.082 0.000 0.213 38 R C 0.202 176.449 176.300 -0.089 0.000 1.059 38 R CA 0.529 56.538 56.100 -0.152 0.000 0.997 38 R CB -0.466 29.668 30.300 -0.278 0.000 0.884 38 R HN 0.378 nan 8.270 nan 0.000 0.462 39 H N 0.537 119.661 119.070 0.090 0.000 2.505 39 H HA 0.195 4.800 4.556 0.082 0.000 0.358 39 H C 0.909 176.329 175.328 0.153 0.000 1.304 39 H CA -0.052 56.039 56.048 0.071 0.000 1.393 39 H CB 1.768 31.540 29.762 0.016 0.000 1.591 39 H HN 0.160 nan 8.280 nan 0.000 0.595 40 S N -0.827 114.987 115.700 0.189 0.000 2.564 40 S HA -0.082 4.437 4.470 0.082 0.000 0.231 40 S C 1.159 175.696 174.600 -0.106 0.000 1.067 40 S CA 0.194 58.469 58.200 0.125 0.000 0.908 40 S CB 0.143 63.414 63.200 0.119 0.000 0.809 40 S HN 0.738 nan 8.310 nan 0.000 0.491 41 D N 1.834 122.184 120.400 -0.084 0.000 2.264 41 D HA -0.046 4.643 4.640 0.082 0.000 0.208 41 D C 1.770 177.967 176.300 -0.172 0.000 0.966 41 D CA 0.897 54.824 54.000 -0.122 0.000 0.864 41 D CB -0.104 40.631 40.800 -0.108 0.000 0.933 41 D HN 0.417 nan 8.370 nan 0.000 0.499 42 V N 0.675 120.459 119.914 -0.217 0.000 2.949 42 V HA 0.182 4.351 4.120 0.082 0.000 0.245 42 V C 2.292 178.157 176.094 -0.381 0.000 1.086 42 V CA 1.439 63.607 62.300 -0.221 0.000 1.097 42 V CB 0.163 31.909 31.823 -0.129 0.000 0.762 42 V HN 0.241 nan 8.190 nan 0.000 0.470 43 G N -0.139 108.183 108.800 -0.796 0.000 2.418 43 G HA2 -0.190 3.819 3.960 0.082 0.000 0.217 43 G HA3 -0.190 3.819 3.960 0.082 0.000 0.217 43 G C 1.396 175.821 174.900 -0.792 0.000 1.158 43 G CA 0.937 45.184 45.100 -1.422 0.000 0.771 43 G HN 0.534 nan 8.290 nan 0.000 0.545 44 E N 0.935 120.797 120.200 -0.563 0.000 2.072 44 E HA -0.070 4.329 4.350 0.082 0.000 0.191 44 E C 2.479 179.011 176.600 -0.113 0.000 0.985 44 E CA 0.786 57.083 56.400 -0.173 0.000 0.801 44 E CB -0.256 29.394 29.700 -0.083 0.000 0.750 44 E HN 0.433 nan 8.360 nan 0.000 0.452 45 K N 0.920 121.234 120.400 -0.142 0.000 2.032 45 K HA -0.122 4.247 4.320 0.082 0.000 0.209 45 K C 2.239 178.794 176.600 -0.074 0.000 1.048 45 K CA 1.460 57.692 56.287 -0.092 0.000 0.927 45 K CB -0.223 32.219 32.500 -0.097 0.000 0.712 45 K HN 0.061 nan 8.250 nan 0.000 0.441 46 A N 1.490 124.248 122.820 -0.104 0.000 1.877 46 A HA -0.129 4.240 4.320 0.082 0.000 0.216 46 A C 2.400 179.971 177.584 -0.021 0.000 1.186 46 A CA 1.897 53.897 52.037 -0.063 0.000 0.620 46 A CB -0.824 18.130 19.000 -0.076 0.000 0.822 46 A HN 0.350 nan 8.150 nan 0.000 0.443 47 A N 0.016 122.834 122.820 -0.003 0.000 1.883 47 A HA -0.219 4.150 4.320 0.082 0.000 0.217 47 A C 2.126 179.732 177.584 0.037 0.000 1.186 47 A CA 2.301 54.369 52.037 0.052 0.000 0.624 47 A CB -0.502 18.567 19.000 0.116 0.000 0.822 47 A HN 0.567 nan 8.150 nan 0.000 0.444 48 K N 0.448 120.859 120.400 0.019 0.000 2.211 48 K HA -0.120 4.249 4.320 0.082 0.000 0.203 48 K C 2.099 178.704 176.600 0.009 0.000 1.050 48 K CA 1.689 57.986 56.287 0.017 0.000 0.945 48 K CB -0.231 32.273 32.500 0.007 0.000 0.732 48 K HN 0.569 nan 8.250 nan 0.000 0.451 49 S N -0.669 115.030 115.700 -0.001 0.000 2.423 49 S HA -0.077 4.442 4.470 0.082 0.000 0.231 49 S C 1.784 176.385 174.600 0.002 0.000 1.014 49 S CA 1.146 59.343 58.200 -0.004 0.000 0.965 49 S CB -0.112 63.079 63.200 -0.014 0.000 0.785 49 S HN 0.118 nan 8.310 nan 0.000 0.495 50 V N 0.598 120.516 119.914 0.008 0.000 2.575 50 V HA 0.466 4.635 4.120 0.082 0.000 0.242 50 V C 1.448 177.552 176.094 0.017 0.000 1.045 50 V CA 1.038 63.344 62.300 0.010 0.000 1.065 50 V CB -0.274 31.556 31.823 0.012 0.000 0.717 50 V HN 0.798 nan 8.190 nan 0.000 0.467 51 G N -0.534 108.280 108.800 0.025 0.000 2.427 51 G HA2 0.448 4.456 3.960 0.082 0.000 0.306 51 G HA3 0.448 4.456 3.960 0.082 0.000 0.306 51 G C -0.646 174.279 174.900 0.041 0.000 1.280 51 G CA 0.158 45.275 45.100 0.029 0.000 0.837 51 G HN 0.169 nan 8.290 nan 0.000 0.482 52 T N -0.992 113.590 114.554 0.046 0.000 2.847 52 T HA 0.550 4.949 4.350 0.082 0.000 0.279 52 T C -1.819 172.935 174.700 0.091 0.000 0.984 52 T CA -1.282 60.853 62.100 0.057 0.000 0.988 52 T CB 1.990 70.886 68.868 0.048 0.000 1.040 52 T HN 0.139 nan 8.240 nan 0.000 0.528 53 P HA -0.087 nan 4.420 nan 0.000 0.221 53 P C 1.143 178.577 177.300 0.223 0.000 1.145 53 P CA 0.939 64.124 63.100 0.141 0.000 0.795 53 P CB -0.083 31.670 31.700 0.088 0.000 0.775 54 D N -1.027 119.480 120.400 0.179 0.000 2.347 54 D HA -0.138 4.551 4.640 0.082 0.000 0.215 54 D C 1.514 177.933 176.300 0.200 0.000 0.976 54 D CA 1.019 55.157 54.000 0.230 0.000 0.884 54 D CB -0.483 40.393 40.800 0.126 0.000 0.915 54 D HN 0.263 nan 8.370 nan 0.000 0.526 55 Q N -0.461 119.405 119.800 0.111 0.000 2.462 55 Q HA 0.383 4.772 4.340 0.082 0.000 0.224 55 Q C 0.530 176.467 176.000 -0.105 0.000 0.911 55 Q CA 0.162 55.940 55.803 -0.043 0.000 0.925 55 Q CB 1.743 30.475 28.738 -0.009 0.000 1.063 55 Q HN 0.255 nan 8.270 nan 0.000 0.572 56 I N 0.536 121.170 120.570 0.107 0.000 2.680 56 I HA 0.238 4.457 4.170 0.082 0.000 0.291 56 I C -1.904 174.376 176.117 0.272 0.000 1.244 56 I CA -0.447 60.946 61.300 0.155 0.000 1.042 56 I CB 1.969 40.011 38.000 0.071 0.000 1.277 56 I HN 0.031 nan 8.210 nan 0.000 0.423 57 Q N 4.797 124.801 119.800 0.340 0.000 2.528 57 Q HA 0.502 4.891 4.340 0.082 0.000 0.289 57 Q C -1.807 174.355 176.000 0.270 0.000 1.091 57 Q CA -0.736 55.226 55.803 0.265 0.000 0.797 57 Q CB 3.321 32.174 28.738 0.190 0.000 1.466 57 Q HN 0.562 nan 8.270 nan 0.000 0.436 58 F N 1.016 121.025 119.950 0.098 0.000 2.480 58 F HA 0.679 5.254 4.527 0.081 0.000 0.329 58 F C -1.723 174.158 175.800 0.135 0.000 1.091 58 F CA -1.098 56.955 58.000 0.089 0.000 0.972 58 F CB 1.025 40.050 39.000 0.042 0.000 1.150 58 F HN 0.456 nan 8.300 nan 0.000 0.467 59 F N 5.727 124.998 119.950 -1.131 0.000 2.579 59 F HA 0.316 4.891 4.527 0.081 0.000 0.325 59 F C -0.701 174.381 175.800 -1.196 0.000 1.162 59 F CA -0.567 56.877 58.000 -0.926 0.000 0.946 59 F CB 1.297 40.014 39.000 -0.471 0.000 1.211 59 F HN 0.597 nan 8.300 nan 0.000 0.447 60 Q N 5.455 124.480 119.800 -1.291 0.000 2.286 60 Q HA 0.245 4.634 4.340 0.082 0.000 0.267 60 Q C -1.600 174.192 176.000 -0.346 0.000 1.028 60 Q CA 0.279 55.716 55.803 -0.609 0.000 0.901 60 Q CB 0.379 28.964 28.738 -0.255 0.000 1.183 60 Q HN 0.814 nan 8.270 nan 0.000 0.392 61 H N 2.206 121.141 119.070 -0.225 0.000 3.123 61 H HA 0.187 4.792 4.556 0.081 0.000 0.346 61 H C -2.061 173.187 175.328 -0.134 0.000 1.138 61 H CA -0.800 55.161 56.048 -0.146 0.000 1.273 61 H CB 1.314 31.024 29.762 -0.087 0.000 1.926 61 H HN 0.672 nan 8.280 nan 0.000 0.524 62 D N 2.478 122.540 120.400 -0.563 0.000 2.280 62 D HA 0.097 4.786 4.640 0.082 0.000 0.243 62 D C 0.864 176.681 176.300 -0.805 0.000 1.129 62 D CA 0.343 54.053 54.000 -0.484 0.000 0.848 62 D CB 1.333 41.984 40.800 -0.250 0.000 1.107 62 D HN 0.613 nan 8.370 nan 0.000 0.471 63 S N 1.800 117.227 115.700 -0.455 0.000 2.469 63 S HA -0.183 4.336 4.470 0.082 0.000 0.238 63 S C 1.702 176.487 174.600 0.308 0.000 0.998 63 S CA 1.048 59.177 58.200 -0.119 0.000 0.957 63 S CB -0.308 63.007 63.200 0.192 0.000 0.764 63 S HN 0.421 nan 8.310 nan 0.000 0.514 64 S N 0.682 116.466 115.700 0.141 0.000 2.561 64 S HA 0.012 4.531 4.470 0.082 0.000 0.225 64 S C 0.416 175.227 174.600 0.353 0.000 0.977 64 S CA 0.324 58.691 58.200 0.279 0.000 0.926 64 S CB -0.549 62.731 63.200 0.133 0.000 0.769 64 S HN 0.488 nan 8.310 nan 0.000 0.533 65 D N 2.170 122.682 120.400 0.186 0.000 2.422 65 D HA 0.176 4.865 4.640 0.082 0.000 0.227 65 D C 0.921 177.391 176.300 0.284 0.000 1.190 65 D CA -0.238 53.858 54.000 0.160 0.000 0.905 65 D CB 0.712 41.538 40.800 0.042 0.000 1.034 65 D HN 0.440 nan 8.370 nan 0.000 0.507 66 E N 2.717 122.912 120.200 -0.009 0.000 2.049 66 E HA -0.281 4.117 4.350 0.082 0.000 0.198 66 E C 0.849 177.409 176.600 -0.066 0.000 1.007 66 E CA 1.367 57.523 56.400 -0.407 0.000 0.809 66 E CB 0.159 29.277 29.700 -0.971 0.000 0.749 66 E HN 0.511 nan 8.360 nan 0.000 0.450 67 D N -0.886 119.499 120.400 -0.026 0.000 2.178 67 D HA -0.070 4.619 4.640 0.082 0.000 0.202 67 D C 1.855 178.202 176.300 0.078 0.000 0.974 67 D CA 1.359 55.367 54.000 0.012 0.000 0.841 67 D CB -0.441 40.363 40.800 0.005 0.000 0.953 67 D HN 0.298 nan 8.370 nan 0.000 0.478 68 G N -0.709 108.185 108.800 0.157 0.000 2.432 68 G HA2 -0.262 3.747 3.960 0.082 0.000 0.219 68 G HA3 -0.262 3.747 3.960 0.082 0.000 0.219 68 G C 1.389 176.192 174.900 -0.162 0.000 1.135 68 G CA 0.439 45.624 45.100 0.142 0.000 0.767 68 G HN 0.335 nan 8.290 nan 0.000 0.550 69 W N 1.216 122.466 121.300 -0.082 0.000 2.342 69 W HA -0.056 4.653 4.660 0.082 0.000 0.297 69 W C 3.004 179.466 176.519 -0.094 0.000 1.213 69 W CA 1.758 59.016 57.345 -0.145 0.000 1.251 69 W CB -0.293 29.187 29.460 0.034 0.000 1.136 69 W HN 0.090 nan 8.180 nan 0.000 0.526 70 T N -0.037 114.597 114.554 0.133 0.000 2.777 70 T HA -0.174 4.224 4.350 0.082 0.000 0.266 70 T C 1.559 176.253 174.700 -0.009 0.000 1.040 70 T CA 1.454 63.581 62.100 0.045 0.000 1.141 70 T CB -0.240 68.623 68.868 -0.008 0.000 0.868 70 T HN 0.140 nan 8.240 nan 0.000 0.444 71 K N 0.615 120.983 120.400 -0.053 0.000 2.148 71 K HA 0.016 4.385 4.320 0.082 0.000 0.204 71 K C 2.188 178.524 176.600 -0.439 0.000 1.050 71 K CA 0.732 56.963 56.287 -0.092 0.000 0.942 71 K CB -0.324 32.229 32.500 0.089 0.000 0.724 71 K HN 0.157 nan 8.250 nan 0.000 0.446 72 L N 0.435 121.252 121.223 -0.678 0.000 2.017 72 L HA -0.096 4.292 4.340 0.082 0.000 0.208 72 L C 1.885 178.376 176.870 -0.632 0.000 1.073 72 L CA 1.662 55.796 54.840 -1.176 0.000 0.745 72 L CB -0.530 40.938 42.059 -0.985 0.000 0.894 72 L HN -0.010 nan 8.230 nan 0.000 0.432 73 F N 0.384 120.127 119.950 -0.345 0.000 2.171 73 F HA -0.199 4.376 4.527 0.080 0.000 0.300 73 F C 2.321 178.004 175.800 -0.195 0.000 1.090 73 F CA 1.782 59.669 58.000 -0.187 0.000 1.293 73 F CB -0.515 38.440 39.000 -0.076 0.000 1.013 73 F HN 0.206 nan 8.300 nan 0.000 0.486 74 D N -0.188 120.187 120.400 -0.041 0.000 2.117 74 D HA -0.126 4.563 4.640 0.082 0.000 0.198 74 D C 2.339 178.555 176.300 -0.141 0.000 0.982 74 D CA 1.361 55.320 54.000 -0.068 0.000 0.828 74 D CB -0.546 40.221 40.800 -0.056 0.000 0.967 74 D HN 0.248 nan 8.370 nan 0.000 0.464 75 A N 0.297 122.958 122.820 -0.265 0.000 1.930 75 A HA -0.131 4.238 4.320 0.082 0.000 0.217 75 A C 2.346 179.769 177.584 -0.269 0.000 1.175 75 A CA 1.873 53.755 52.037 -0.258 0.000 0.627 75 A CB -0.756 18.034 19.000 -0.351 0.000 0.815 75 A HN 0.198 nan 8.150 nan 0.000 0.443 76 T N -0.595 113.780 114.554 -0.299 0.000 2.777 76 T HA -0.119 4.280 4.350 0.082 0.000 0.266 76 T C 1.849 176.476 174.700 -0.122 0.000 1.040 76 T CA 1.480 63.457 62.100 -0.205 0.000 1.141 76 T CB -0.176 68.563 68.868 -0.215 0.000 0.868 76 T HN 0.716 nan 8.240 nan 0.000 0.444 77 E N 1.100 121.246 120.200 -0.089 0.000 2.110 77 E HA -0.157 4.242 4.350 0.082 0.000 0.193 77 E C 2.231 178.792 176.600 -0.064 0.000 0.988 77 E CA 1.016 57.398 56.400 -0.030 0.000 0.804 77 E CB -0.035 29.668 29.700 0.004 0.000 0.745 77 E HN 0.392 nan 8.360 nan 0.000 0.458 78 K N -0.080 120.255 120.400 -0.109 0.000 2.057 78 K HA -0.138 4.231 4.320 0.082 0.000 0.207 78 K C 1.958 178.450 176.600 -0.181 0.000 1.049 78 K CA 1.206 57.423 56.287 -0.116 0.000 0.931 78 K CB -0.134 32.301 32.500 -0.109 0.000 0.714 78 K HN 0.167 nan 8.250 nan 0.000 0.440 79 A N -0.243 122.372 122.820 -0.342 0.000 1.897 79 A HA 0.009 4.378 4.320 0.082 0.000 0.215 79 A C 1.438 178.708 177.584 -0.523 0.000 1.181 79 A CA 1.064 52.716 52.037 -0.642 0.000 0.620 79 A CB -0.192 18.055 19.000 -1.255 0.000 0.821 79 A HN 0.405 nan 8.150 nan 0.000 0.443 80 F N -2.036 117.896 119.950 -0.029 0.000 2.871 80 F HA 0.439 5.015 4.527 0.082 0.000 0.344 80 F C 1.171 176.957 175.800 -0.023 0.000 1.078 80 F CA 0.204 58.190 58.000 -0.024 0.000 1.149 80 F CB 0.852 39.834 39.000 -0.030 0.000 1.087 80 F HN 0.501 nan 8.300 nan 0.000 0.557 81 G N 1.213 110.084 108.800 0.118 0.000 2.710 81 G HA2 -0.141 3.868 3.960 0.082 0.000 0.668 81 G HA3 -0.141 3.868 3.960 0.082 0.000 0.668 81 G C -3.034 171.907 174.900 0.070 0.000 1.320 81 G CA -1.533 43.610 45.100 0.072 0.000 0.860 81 G HN -0.137 nan 8.290 nan 0.000 0.538 82 P HA 0.310 nan 4.420 nan 0.000 0.264 82 P C 0.486 177.822 177.300 0.061 0.000 1.183 82 P CA -0.309 62.824 63.100 0.055 0.000 0.763 82 P CB 0.662 32.385 31.700 0.038 0.000 0.807 83 V N 3.209 123.173 119.914 0.083 0.000 2.572 83 V HA 0.041 4.210 4.120 0.082 0.000 0.291 83 V C 1.483 177.624 176.094 0.079 0.000 1.039 83 V CA 1.044 63.379 62.300 0.059 0.000 1.055 83 V CB 0.702 32.529 31.823 0.007 0.000 0.969 83 V HN 0.748 nan 8.190 nan 0.000 0.482 84 S N 1.985 117.709 115.700 0.039 0.000 2.520 84 S HA 0.178 4.697 4.470 0.082 0.000 0.219 84 S C 0.556 175.178 174.600 0.036 0.000 1.028 84 S CA -0.078 58.139 58.200 0.030 0.000 0.921 84 S CB 0.519 63.714 63.200 -0.008 0.000 0.844 84 S HN 0.683 nan 8.310 nan 0.000 0.495 85 T N 2.420 117.001 114.554 0.046 0.000 3.071 85 T HA 0.620 5.019 4.350 0.082 0.000 0.311 85 T C -1.894 172.865 174.700 0.098 0.000 1.042 85 T CA -0.459 61.681 62.100 0.066 0.000 1.028 85 T CB 1.910 70.805 68.868 0.046 0.000 1.068 85 T HN 0.235 nan 8.240 nan 0.000 0.451 86 L N 3.953 125.253 121.223 0.128 0.000 2.381 86 L HA 0.783 5.172 4.340 0.082 0.000 0.274 86 L C -1.336 175.620 176.870 0.142 0.000 0.988 86 L CA -0.630 54.298 54.840 0.146 0.000 0.824 86 L CB 1.715 43.906 42.059 0.219 0.000 1.263 86 L HN 0.496 nan 8.230 nan 0.000 0.410 87 V N 5.057 125.046 119.914 0.125 0.000 2.313 87 V HA 0.425 4.594 4.120 0.082 0.000 0.278 87 V C -0.034 176.127 176.094 0.112 0.000 1.017 87 V CA -0.694 61.659 62.300 0.088 0.000 0.823 87 V CB 0.972 32.798 31.823 0.005 0.000 1.010 87 V HN 0.701 nan 8.190 nan 0.000 0.443 88 N N 4.742 123.518 118.700 0.127 0.000 2.508 88 N HA 0.093 4.882 4.740 0.082 0.000 0.253 88 N C 0.829 176.392 175.510 0.088 0.000 1.145 88 N CA 0.160 53.306 53.050 0.160 0.000 0.973 88 N CB 0.531 39.099 38.487 0.135 0.000 1.305 88 N HN 0.730 nan 8.380 nan 0.000 0.506 89 N N 1.088 119.835 118.700 0.078 0.000 2.332 89 N HA 0.012 4.801 4.740 0.082 0.000 0.190 89 N C 0.011 175.548 175.510 0.045 0.000 1.117 89 N CA -0.183 52.890 53.050 0.037 0.000 0.883 89 N CB 0.547 39.038 38.487 0.007 0.000 1.089 89 N HN 0.317 nan 8.380 nan 0.000 0.480 90 A N 0.698 123.558 122.820 0.066 0.000 2.546 90 A HA 0.502 4.871 4.320 0.082 0.000 0.243 90 A C 0.473 178.087 177.584 0.049 0.000 1.063 90 A CA 0.623 52.693 52.037 0.055 0.000 0.757 90 A CB -0.096 18.937 19.000 0.056 0.000 0.991 90 A HN 0.378 nan 8.150 nan 0.000 0.503 91 G N 0.697 109.526 108.800 0.048 0.000 2.673 91 G HA2 0.599 4.608 3.960 0.082 0.000 0.292 91 G HA3 0.599 4.608 3.960 0.082 0.000 0.292 91 G C -0.777 174.174 174.900 0.086 0.000 1.450 91 G CA -0.105 45.028 45.100 0.056 0.000 0.837 91 G HN 1.473 nan 8.290 nan 0.000 0.505 92 I N -2.026 118.609 120.570 0.108 0.000 3.145 92 I HA 0.985 5.204 4.170 0.082 0.000 0.313 92 I C -0.221 176.029 176.117 0.221 0.000 1.122 92 I CA -1.594 59.779 61.300 0.121 0.000 0.987 92 I CB 2.373 40.412 38.000 0.065 0.000 1.236 92 I HN 0.903 nan 8.210 nan 0.000 0.453 93 A N 2.245 125.143 122.820 0.131 0.000 2.435 93 A HA 0.821 5.190 4.320 0.082 0.000 0.304 93 A C -1.270 176.341 177.584 0.046 0.000 1.064 93 A CA -0.643 51.443 52.037 0.081 0.000 0.727 93 A CB 1.929 20.823 19.000 -0.176 0.000 1.284 93 A HN 0.538 nan 8.150 nan 0.000 0.415 94 V N 2.532 122.481 119.914 0.059 0.000 2.448 94 V HA 0.305 4.474 4.120 0.082 0.000 0.295 94 V C -0.508 175.603 176.094 0.028 0.000 1.025 94 V CA -0.915 61.416 62.300 0.052 0.000 0.859 94 V CB 1.835 33.711 31.823 0.088 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.431 95 N N 5.418 124.125 118.700 0.012 0.000 3.188 95 N HA 0.299 5.088 4.740 0.082 0.000 0.279 95 N C -0.538 174.988 175.510 0.026 0.000 1.213 95 N CA -0.214 52.837 53.050 0.003 0.000 1.138 95 N CB 0.437 38.916 38.487 -0.013 0.000 1.417 95 N HN 0.503 nan 8.380 nan 0.000 0.526 96 K N 0.344 120.772 120.400 0.047 0.000 2.525 96 K HA 0.244 4.613 4.320 0.082 0.000 0.254 96 K C -0.014 176.628 176.600 0.070 0.000 0.934 96 K CA -0.568 55.753 56.287 0.057 0.000 0.802 96 K CB 2.108 34.650 32.500 0.070 0.000 1.295 96 K HN 0.322 nan 8.250 nan 0.000 0.433 97 S N -0.070 115.664 115.700 0.058 0.000 2.580 97 S HA 0.049 4.568 4.470 0.082 0.000 0.266 97 S C 1.576 176.216 174.600 0.068 0.000 1.354 97 S CA -0.549 57.688 58.200 0.061 0.000 1.008 97 S CB 0.494 63.719 63.200 0.043 0.000 0.898 97 S HN 0.286 nan 8.310 nan 0.000 0.555 98 V N 1.510 121.465 119.914 0.068 0.000 2.282 98 V HA -0.232 3.937 4.120 0.082 0.000 0.249 98 V C 2.795 178.892 176.094 0.006 0.000 1.057 98 V CA 2.484 64.812 62.300 0.047 0.000 1.032 98 V CB -1.304 30.536 31.823 0.029 0.000 0.645 98 V HN 1.062 nan 8.190 nan 0.000 0.447 99 E N 0.056 120.260 120.200 0.006 0.000 2.118 99 E HA -0.261 4.138 4.350 0.082 0.000 0.195 99 E C 1.825 178.423 176.600 -0.003 0.000 0.992 99 E CA 1.689 58.085 56.400 -0.007 0.000 0.804 99 E CB -0.038 29.662 29.700 0.000 0.000 0.741 99 E HN 0.738 nan 8.360 nan 0.000 0.458 100 E N -0.052 120.157 120.200 0.015 0.000 2.476 100 E HA 0.067 4.466 4.350 0.082 0.000 0.196 100 E C -0.523 176.098 176.600 0.034 0.000 1.029 100 E CA -0.149 56.263 56.400 0.020 0.000 0.896 100 E CB 0.847 30.562 29.700 0.024 0.000 1.012 100 E HN 0.014 nan 8.360 nan 0.000 0.475 101 T N 2.298 116.878 114.554 0.043 0.000 2.779 101 T HA 0.071 4.470 4.350 0.082 0.000 0.296 101 T C 0.467 175.202 174.700 0.058 0.000 0.938 101 T CA -0.201 61.947 62.100 0.080 0.000 1.119 101 T CB 0.868 69.818 68.868 0.138 0.000 0.891 101 T HN 0.176 nan 8.240 nan 0.000 0.526 102 T N 1.266 115.864 114.554 0.073 0.000 2.860 102 T HA 0.107 4.506 4.350 0.082 0.000 0.299 102 T C 1.639 176.400 174.700 0.101 0.000 1.045 102 T CA -0.561 61.576 62.100 0.062 0.000 1.071 102 T CB 0.662 69.565 68.868 0.058 0.000 0.985 102 T HN 0.438 nan 8.240 nan 0.000 0.537 103 T N 1.688 116.285 114.554 0.071 0.000 2.788 103 T HA -0.015 4.384 4.350 0.082 0.000 0.268 103 T C 2.375 177.182 174.700 0.178 0.000 1.044 103 T CA 1.279 63.447 62.100 0.114 0.000 1.139 103 T CB -0.759 68.141 68.868 0.052 0.000 0.867 103 T HN 0.813 nan 8.240 nan 0.000 0.454 104 A N 1.622 124.514 122.820 0.120 0.000 1.902 104 A HA -0.141 4.228 4.320 0.082 0.000 0.217 104 A C 2.196 179.853 177.584 0.121 0.000 1.181 104 A CA 1.632 53.734 52.037 0.107 0.000 0.623 104 A CB -0.519 18.525 19.000 0.073 0.000 0.818 104 A HN 0.558 nan 8.150 nan 0.000 0.443 105 E N -1.161 119.118 120.200 0.132 0.000 2.051 105 E HA -0.209 4.190 4.350 0.082 0.000 0.192 105 E C 1.861 178.565 176.600 0.173 0.000 0.991 105 E CA 1.117 57.596 56.400 0.132 0.000 0.799 105 E CB -0.304 29.474 29.700 0.130 0.000 0.748 105 E HN 0.849 nan 8.360 nan 0.000 0.449 106 W N 2.131 123.447 121.300 0.025 0.000 2.317 106 W HA -0.246 4.460 4.660 0.078 0.000 0.318 106 W C 1.861 178.391 176.519 0.018 0.000 1.227 106 W CA 1.540 58.898 57.345 0.022 0.000 1.269 106 W CB -0.163 29.306 29.460 0.015 0.000 1.155 106 W HN -0.001 nan 8.180 nan 0.000 0.484 107 R N 0.221 120.803 120.500 0.136 0.000 2.092 107 R HA -0.157 4.232 4.340 0.082 0.000 0.231 107 R C 2.356 178.632 176.300 -0.040 0.000 1.119 107 R CA 1.537 57.643 56.100 0.011 0.000 0.970 107 R CB -0.658 29.706 30.300 0.107 0.000 0.864 107 R HN 0.195 nan 8.270 nan 0.000 0.440 108 K N 1.319 121.722 120.400 0.005 0.000 2.026 108 K HA -0.139 4.230 4.320 0.082 0.000 0.208 108 K C 2.160 178.739 176.600 -0.035 0.000 1.048 108 K CA 1.097 57.385 56.287 0.001 0.000 0.929 108 K CB -0.121 32.396 32.500 0.027 0.000 0.713 108 K HN 0.104 nan 8.250 nan 0.000 0.439 109 L N 1.180 122.369 121.223 -0.056 0.000 2.056 109 L HA -0.138 4.251 4.340 0.082 0.000 0.207 109 L C 2.169 178.939 176.870 -0.166 0.000 1.078 109 L CA 1.112 55.906 54.840 -0.078 0.000 0.749 109 L CB -0.138 41.890 42.059 -0.051 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 L N -0.423 120.623 121.223 -0.296 0.000 2.131 110 L HA -0.171 4.218 4.340 0.082 0.000 0.210 110 L C 2.788 179.536 176.870 -0.203 0.000 1.092 110 L CA 0.918 55.552 54.840 -0.344 0.000 0.759 110 L CB -0.854 40.885 42.059 -0.534 0.000 0.903 110 L HN 0.388 nan 8.230 nan 0.000 0.435 111 A N -0.254 122.491 122.820 -0.126 0.000 1.902 111 A HA -0.139 4.230 4.320 0.082 0.000 0.217 111 A C 2.284 179.856 177.584 -0.020 0.000 1.181 111 A CA 1.860 53.869 52.037 -0.047 0.000 0.623 111 A CB -0.602 18.404 19.000 0.010 0.000 0.818 111 A HN 0.210 nan 8.150 nan 0.000 0.443 112 V N 0.257 120.156 119.914 -0.025 0.000 2.331 112 V HA -0.131 4.038 4.120 0.082 0.000 0.242 112 V C 1.999 178.083 176.094 -0.017 0.000 1.034 112 V CA 1.981 64.284 62.300 0.005 0.000 1.027 112 V CB -0.887 30.937 31.823 0.002 0.000 0.667 112 V HN 0.510 nan 8.190 nan 0.000 0.457 113 N N -0.489 118.167 118.700 -0.074 0.000 2.416 113 N HA 0.019 4.808 4.740 0.082 0.000 0.177 113 N C 1.215 176.643 175.510 -0.138 0.000 1.036 113 N CA 0.685 53.669 53.050 -0.109 0.000 0.901 113 N CB 0.320 38.703 38.487 -0.172 0.000 0.976 113 N HN 0.368 nan 8.380 nan 0.000 0.444 114 L N -0.151 120.974 121.223 -0.163 0.000 2.675 114 L HA 0.276 4.664 4.340 0.082 0.000 0.178 114 L C 0.922 177.672 176.870 -0.200 0.000 1.135 114 L CA 1.166 55.896 54.840 -0.184 0.000 0.855 114 L CB -0.703 41.215 42.059 -0.234 0.000 1.235 114 L HN -0.198 nan 8.230 nan 0.000 0.499 115 D N 0.327 120.570 120.400 -0.262 0.000 2.116 115 D HA -0.152 4.537 4.640 0.082 0.000 0.193 115 D C 2.004 177.952 176.300 -0.587 0.000 0.998 115 D CA 1.676 55.383 54.000 -0.488 0.000 0.836 115 D CB -0.594 39.944 40.800 -0.436 0.000 0.951 115 D HN 0.529 nan 8.370 nan 0.000 0.449 116 G N 0.519 109.219 108.800 -0.167 0.000 2.422 116 G HA2 -0.198 3.811 3.960 0.082 0.000 0.218 116 G HA3 -0.198 3.811 3.960 0.082 0.000 0.218 116 G C 1.839 176.784 174.900 0.074 0.000 1.146 116 G CA 0.849 46.044 45.100 0.159 0.000 0.769 116 G HN 0.271 nan 8.290 nan 0.000 0.547 117 V N 0.409 120.312 119.914 -0.018 0.000 2.453 117 V HA -0.064 4.105 4.120 0.082 0.000 0.247 117 V C 2.286 178.307 176.094 -0.121 0.000 1.048 117 V CA 1.554 63.830 62.300 -0.040 0.000 1.049 117 V CB -0.622 31.183 31.823 -0.031 0.000 0.672 117 V HN 0.386 nan 8.190 nan 0.000 0.457 118 F N 0.971 120.740 119.950 -0.302 0.000 2.102 118 F HA -0.166 4.409 4.527 0.080 0.000 0.298 118 F C 2.105 177.733 175.800 -0.286 0.000 1.105 118 F CA 1.446 59.264 58.000 -0.302 0.000 1.239 118 F CB -0.664 38.117 39.000 -0.366 0.000 0.991 118 F HN 0.141 nan 8.300 nan 0.000 0.474 119 F N 0.486 120.082 119.950 -0.590 0.000 2.095 119 F HA -0.153 4.425 4.527 0.084 0.000 0.298 119 F C 2.716 177.796 175.800 -1.201 0.000 1.104 119 F CA 0.738 58.208 58.000 -0.882 0.000 1.232 119 F CB -1.190 37.427 39.000 -0.637 0.000 0.987 119 F HN 0.143 nan 8.300 nan 0.000 0.475 120 G N -0.601 107.430 108.800 -1.282 0.000 2.402 120 G HA2 -0.184 3.825 3.960 0.082 0.000 0.216 120 G HA3 -0.184 3.825 3.960 0.082 0.000 0.216 120 G C 1.606 176.154 174.900 -0.587 0.000 1.162 120 G CA 1.329 45.535 45.100 -1.491 0.000 0.777 120 G HN 0.235 nan 8.290 nan 0.000 0.539 121 T N 0.152 114.465 114.554 -0.401 0.000 2.737 121 T HA -0.070 4.329 4.350 0.082 0.000 0.265 121 T C 2.315 176.860 174.700 -0.258 0.000 1.038 121 T CA 1.230 63.198 62.100 -0.220 0.000 1.144 121 T CB -0.109 68.689 68.868 -0.117 0.000 0.866 121 T HN 0.295 nan 8.240 nan 0.000 0.434 122 R N 0.412 120.672 120.500 -0.400 0.000 2.083 122 R HA -0.081 4.308 4.340 0.082 0.000 0.237 122 R C 2.415 178.503 176.300 -0.354 0.000 1.137 122 R CA 1.366 57.237 56.100 -0.381 0.000 0.951 122 R CB -0.511 29.412 30.300 -0.628 0.000 0.851 122 R HN 0.289 nan 8.270 nan 0.000 0.434 123 L N 0.555 121.506 121.223 -0.453 0.000 2.093 123 L HA 0.058 4.447 4.340 0.082 0.000 0.208 123 L C 2.157 178.675 176.870 -0.587 0.000 1.085 123 L CA 2.261 56.795 54.840 -0.510 0.000 0.755 123 L CB -0.964 40.756 42.059 -0.564 0.000 0.904 123 L HN 0.305 nan 8.230 nan 0.000 0.435 124 G N -0.104 108.435 108.800 -0.435 0.000 2.440 124 G HA2 -0.265 3.744 3.960 0.082 0.000 0.218 124 G HA3 -0.265 3.744 3.960 0.082 0.000 0.218 124 G C 1.643 176.454 174.900 -0.147 0.000 1.154 124 G CA 1.234 46.220 45.100 -0.191 0.000 0.767 124 G HN 0.474 nan 8.290 nan 0.000 0.552 125 I N 0.310 120.795 120.570 -0.143 0.000 2.163 125 I HA -0.250 3.969 4.170 0.082 0.000 0.243 125 I C 3.061 179.057 176.117 -0.202 0.000 1.085 125 I CA 1.419 62.655 61.300 -0.106 0.000 1.347 125 I CB -0.296 37.685 38.000 -0.032 0.000 1.044 125 I HN 0.229 nan 8.210 nan 0.000 0.408 126 Q N 0.033 119.692 119.800 -0.235 0.000 2.124 126 Q HA -0.162 4.227 4.340 0.082 0.000 0.202 126 Q C 2.309 178.163 176.000 -0.245 0.000 0.977 126 Q CA 1.213 56.867 55.803 -0.249 0.000 0.850 126 Q CB -0.057 28.541 28.738 -0.233 0.000 0.901 126 Q HN 0.368 nan 8.270 nan 0.000 0.429 127 R N -0.427 119.914 120.500 -0.266 0.000 2.161 127 R HA 0.132 4.521 4.340 0.082 0.000 0.213 127 R C 1.711 177.961 176.300 -0.083 0.000 1.055 127 R CA 0.799 56.782 56.100 -0.195 0.000 0.996 127 R CB 0.186 30.303 30.300 -0.305 0.000 0.901 127 R HN 0.381 nan 8.270 nan 0.000 0.456 128 M N 0.852 120.406 119.600 -0.077 0.000 2.367 128 M HA 0.081 4.610 4.480 0.082 0.000 0.256 128 M C 0.413 176.674 176.300 -0.067 0.000 1.091 128 M CA 0.095 55.384 55.300 -0.018 0.000 1.049 128 M CB 0.387 33.015 32.600 0.046 0.000 1.406 128 M HN -0.095 nan 8.290 nan 0.000 0.498 129 K N 1.127 121.429 120.400 -0.163 0.000 2.319 129 K HA 0.151 4.519 4.320 0.082 0.000 0.265 129 K C -0.325 176.178 176.600 -0.162 0.000 1.000 129 K CA 0.069 56.218 56.287 -0.229 0.000 0.943 129 K CB 0.071 32.178 32.500 -0.654 0.000 0.950 129 K HN 0.244 nan 8.250 nan 0.000 0.485 130 N N 0.578 119.228 118.700 -0.083 0.000 2.741 130 N HA -0.191 4.598 4.740 0.082 0.000 0.250 130 N C -0.723 174.770 175.510 -0.029 0.000 1.115 130 N CA 0.913 53.940 53.050 -0.038 0.000 0.724 130 N CB -0.664 37.784 38.487 -0.065 0.000 1.090 130 N HN 0.652 nan 8.380 nan 0.000 0.558 131 K N -0.369 120.018 120.400 -0.022 0.000 2.447 131 K HA 0.224 4.593 4.320 0.082 0.000 0.205 131 K C 1.162 177.761 176.600 -0.003 0.000 1.059 131 K CA 0.448 56.726 56.287 -0.014 0.000 1.065 131 K CB 0.963 33.453 32.500 -0.016 0.000 0.885 131 K HN 0.310 nan 8.250 nan 0.000 0.545 132 G N 1.852 110.653 108.800 0.003 0.000 2.179 132 G HA2 -0.275 3.734 3.960 0.082 0.000 0.257 132 G HA3 -0.275 3.734 3.960 0.082 0.000 0.257 132 G C 0.552 175.452 174.900 0.002 0.000 1.010 132 G CA 0.249 45.352 45.100 0.005 0.000 0.736 132 G HN 0.282 nan 8.290 nan 0.000 0.513 133 L N 0.001 121.225 121.223 0.001 0.000 2.509 133 L HA 0.345 4.734 4.340 0.082 0.000 0.222 133 L C 2.095 178.959 176.870 -0.010 0.000 1.123 133 L CA 0.550 55.388 54.840 -0.003 0.000 0.856 133 L CB -0.134 41.927 42.059 0.003 0.000 0.985 133 L HN 0.911 nan 8.230 nan 0.000 0.456 134 G N 1.333 110.131 108.800 -0.004 0.000 2.333 134 G HA2 -0.229 3.779 3.960 0.082 0.000 0.296 134 G HA3 -0.229 3.779 3.960 0.082 0.000 0.296 134 G C 0.311 175.202 174.900 -0.015 0.000 1.059 134 G CA 0.148 45.241 45.100 -0.011 0.000 1.050 134 G HN 0.491 nan 8.290 nan 0.000 0.508 135 A N -0.318 122.504 122.820 0.004 0.000 2.407 135 A HA 0.813 5.182 4.320 0.082 0.000 0.248 135 A C 0.777 178.368 177.584 0.010 0.000 1.082 135 A CA 0.773 52.818 52.037 0.012 0.000 0.785 135 A CB 1.160 20.177 19.000 0.028 0.000 1.020 135 A HN 1.802 nan 8.150 nan 0.000 0.489 136 S N 1.172 116.880 115.700 0.014 0.000 2.614 136 S HA 0.588 5.107 4.470 0.082 0.000 0.275 136 S C -1.037 173.589 174.600 0.043 0.000 1.161 136 S CA -0.523 57.683 58.200 0.010 0.000 0.969 136 S CB 0.352 63.534 63.200 -0.031 0.000 1.059 136 S HN 0.541 nan 8.310 nan 0.000 0.482 137 I N 5.287 125.885 120.570 0.047 0.000 2.362 137 I HA 0.485 4.704 4.170 0.082 0.000 0.289 137 I C -0.725 175.425 176.117 0.056 0.000 0.994 137 I CA -0.613 60.725 61.300 0.064 0.000 1.158 137 I CB 1.564 39.597 38.000 0.055 0.000 1.315 137 I HN 0.544 nan 8.210 nan 0.000 0.451 138 I N 6.331 126.942 120.570 0.068 0.000 2.390 138 I HA 0.267 4.486 4.170 0.082 0.000 0.283 138 I C -0.557 175.590 176.117 0.049 0.000 1.016 138 I CA -0.517 60.818 61.300 0.059 0.000 1.151 138 I CB 0.947 38.990 38.000 0.072 0.000 1.293 138 I HN 0.479 nan 8.210 nan 0.000 0.458 139 N N 6.820 125.538 118.700 0.031 0.000 2.439 139 N HA 0.309 5.098 4.740 0.082 0.000 0.249 139 N C -0.370 175.115 175.510 -0.041 0.000 1.003 139 N CA -0.588 52.464 53.050 0.003 0.000 0.942 139 N CB 1.317 39.801 38.487 -0.006 0.000 1.115 139 N HN 0.474 nan 8.380 nan 0.000 0.505 140 M N 1.633 121.211 119.600 -0.036 0.000 2.245 140 M HA 0.137 4.666 4.480 0.082 0.000 0.344 140 M C 0.661 176.881 176.300 -0.133 0.000 1.170 140 M CA 0.636 55.895 55.300 -0.068 0.000 1.135 140 M CB 0.390 32.974 32.600 -0.026 0.000 1.574 140 M HN 0.512 nan 8.290 nan 0.000 0.452 141 S N 1.622 117.198 115.700 -0.206 0.000 3.939 141 S HA 0.939 5.458 4.470 0.082 0.000 0.302 141 S C -1.142 173.386 174.600 -0.120 0.000 1.108 141 S CA 0.058 58.110 58.200 -0.247 0.000 1.225 141 S CB 0.428 63.345 63.200 -0.471 0.000 1.467 141 S HN 1.195 nan 8.310 nan 0.000 0.735 142 S N -0.377 115.326 115.700 0.005 0.000 2.669 142 S HA 0.303 4.822 4.470 0.082 0.000 0.266 142 S C 0.930 175.706 174.600 0.293 0.000 1.149 142 S CA -0.204 58.079 58.200 0.138 0.000 0.842 142 S CB -0.455 62.837 63.200 0.153 0.000 1.160 142 S HN 1.272 nan 8.310 nan 0.000 0.487 143 I N -0.896 119.752 120.570 0.130 0.000 2.530 143 I HA -0.031 4.188 4.170 0.082 0.000 0.257 143 I C 1.671 177.874 176.117 0.143 0.000 1.179 143 I CA 1.372 62.721 61.300 0.081 0.000 1.440 143 I CB -0.602 37.205 38.000 -0.322 0.000 1.087 143 I HN 0.505 nan 8.210 nan 0.000 0.440 144 E N 1.912 122.191 120.200 0.133 0.000 2.409 144 E HA -0.051 4.348 4.350 0.082 0.000 0.198 144 E C 2.226 178.894 176.600 0.113 0.000 1.024 144 E CA 1.049 57.544 56.400 0.159 0.000 0.861 144 E CB -0.384 29.494 29.700 0.297 0.000 0.788 144 E HN 0.719 nan 8.360 nan 0.000 0.521 145 G N -0.947 107.925 108.800 0.120 0.000 2.650 145 G HA2 -0.096 3.913 3.960 0.082 0.000 0.214 145 G HA3 -0.096 3.913 3.960 0.082 0.000 0.214 145 G C 1.104 175.869 174.900 -0.225 0.000 1.136 145 G CA -0.001 45.084 45.100 -0.025 0.000 0.789 145 G HN 0.172 nan 8.290 nan 0.000 0.536 146 F N -0.498 119.460 119.950 0.012 0.000 2.592 146 F HA 0.286 4.786 4.527 -0.046 0.000 0.280 146 F C 0.798 176.608 175.800 0.017 0.000 1.083 146 F CA 0.010 57.997 58.000 -0.022 0.000 1.365 146 F CB 0.750 39.710 39.000 -0.066 0.000 1.100 146 F HN 0.016 nan 8.300 nan 0.000 0.633 147 V N -1.700 118.352 119.914 0.230 0.000 2.914 147 V HA 0.882 5.050 4.120 0.082 0.000 0.314 147 V C 0.153 176.337 176.094 0.150 0.000 1.084 147 V CA -1.092 61.316 62.300 0.180 0.000 0.963 147 V CB 0.843 32.796 31.823 0.217 0.000 1.025 147 V HN 0.102 nan 8.190 nan 0.000 0.432 148 G N 0.894 109.773 108.800 0.131 0.000 2.569 148 G HA2 0.462 4.471 3.960 0.082 0.000 0.249 148 G HA3 0.462 4.471 3.960 0.082 0.000 0.249 148 G C -0.955 174.031 174.900 0.143 0.000 1.216 148 G CA 0.022 45.197 45.100 0.124 0.000 0.845 148 G HN 0.966 nan 8.290 nan 0.000 0.568 149 D N 0.825 121.308 120.400 0.137 0.000 2.757 149 D HA 0.288 4.977 4.640 0.082 0.000 0.249 149 D C -1.540 174.824 176.300 0.107 0.000 1.168 149 D CA -1.819 52.262 54.000 0.135 0.000 0.870 149 D CB 2.676 43.559 40.800 0.139 0.000 1.411 149 D HN 0.095 nan 8.370 nan 0.000 0.525 150 P HA -0.031 nan 4.420 nan 0.000 0.222 150 P C 0.570 177.911 177.300 0.068 0.000 1.147 150 P CA 0.449 63.593 63.100 0.073 0.000 0.790 150 P CB 0.483 32.220 31.700 0.061 0.000 0.780 151 S N -0.687 115.053 115.700 0.066 0.000 2.601 151 S HA 0.317 4.836 4.470 0.082 0.000 0.244 151 S C 0.670 175.302 174.600 0.053 0.000 1.001 151 S CA -0.246 57.986 58.200 0.053 0.000 0.984 151 S CB -0.198 63.024 63.200 0.036 0.000 0.842 151 S HN 0.094 nan 8.310 nan 0.000 0.474 152 L N 0.856 122.128 121.223 0.082 0.000 3.025 152 L HA 0.353 4.742 4.340 0.082 0.000 0.307 152 L C 1.635 178.611 176.870 0.177 0.000 1.303 152 L CA -0.415 54.489 54.840 0.105 0.000 0.817 152 L CB 0.338 42.441 42.059 0.072 0.000 1.227 152 L HN 0.356 nan 8.230 nan 0.000 0.571 153 G N 0.480 109.378 108.800 0.163 0.000 2.480 153 G HA2 -0.271 3.738 3.960 0.082 0.000 0.216 153 G HA3 -0.271 3.738 3.960 0.082 0.000 0.216 153 G C 1.588 176.643 174.900 0.259 0.000 1.200 153 G CA 1.122 46.336 45.100 0.190 0.000 0.782 153 G HN 0.501 nan 8.290 nan 0.000 0.554 154 A N -0.422 122.576 122.820 0.296 0.000 1.930 154 A HA -0.002 4.367 4.320 0.082 0.000 0.217 154 A C 2.222 179.863 177.584 0.095 0.000 1.175 154 A CA 1.689 53.873 52.037 0.244 0.000 0.627 154 A CB -0.672 18.457 19.000 0.214 0.000 0.815 154 A HN 0.461 nan 8.150 nan 0.000 0.443 155 Y N 1.051 121.365 120.300 0.023 0.000 2.128 155 Y HA -0.282 4.317 4.550 0.080 0.000 0.284 155 Y C 2.216 178.119 175.900 0.004 0.000 1.154 155 Y CA 2.267 60.366 58.100 -0.001 0.000 1.149 155 Y CB -0.560 37.913 38.460 0.022 0.000 0.976 155 Y HN 0.470 nan 8.280 nan 0.000 0.505 156 N N -0.342 118.476 118.700 0.197 0.000 2.061 156 N HA -0.269 4.520 4.740 0.082 0.000 0.193 156 N C 1.993 177.515 175.510 0.021 0.000 1.030 156 N CA 1.310 54.423 53.050 0.106 0.000 0.856 156 N CB -0.417 38.152 38.487 0.136 0.000 1.023 156 N HN 0.476 nan 8.380 nan 0.000 0.424 157 A N 0.732 123.580 122.820 0.047 0.000 1.883 157 A HA -0.237 4.132 4.320 0.082 0.000 0.217 157 A C 2.314 179.835 177.584 -0.106 0.000 1.186 157 A CA 2.264 54.310 52.037 0.014 0.000 0.624 157 A CB -1.091 17.961 19.000 0.087 0.000 0.822 157 A HN 0.467 nan 8.150 nan 0.000 0.444 158 S N -0.483 115.104 115.700 -0.188 0.000 2.368 158 S HA -0.167 4.352 4.470 0.082 0.000 0.225 158 S C 1.842 176.309 174.600 -0.223 0.000 1.030 158 S CA 1.466 59.520 58.200 -0.242 0.000 0.999 158 S CB -0.253 62.769 63.200 -0.297 0.000 0.844 158 S HN 0.450 nan 8.310 nan 0.000 0.459 159 K N 1.457 121.711 120.400 -0.243 0.000 2.103 159 K HA 0.164 4.533 4.320 0.082 0.000 0.204 159 K C 2.404 178.928 176.600 -0.126 0.000 1.052 159 K CA 1.179 57.343 56.287 -0.205 0.000 0.945 159 K CB -1.397 30.975 32.500 -0.214 0.000 0.722 159 K HN 0.527 nan 8.250 nan 0.000 0.443 160 G N 1.352 110.089 108.800 -0.105 0.000 2.422 160 G HA2 -0.218 3.791 3.960 0.082 0.000 0.218 160 G HA3 -0.218 3.791 3.960 0.082 0.000 0.218 160 G C 1.718 176.561 174.900 -0.095 0.000 1.146 160 G CA 1.142 46.183 45.100 -0.098 0.000 0.769 160 G HN 0.360 nan 8.290 nan 0.000 0.547 161 A N 0.212 122.974 122.820 -0.098 0.000 1.877 161 A HA 0.056 4.425 4.320 0.082 0.000 0.216 161 A C 2.592 180.120 177.584 -0.093 0.000 1.186 161 A CA 1.864 53.842 52.037 -0.098 0.000 0.620 161 A CB -0.731 18.196 19.000 -0.121 0.000 0.822 161 A HN 0.254 nan 8.150 nan 0.000 0.443 162 V N 0.142 119.994 119.914 -0.103 0.000 2.407 162 V HA -0.240 3.929 4.120 0.082 0.000 0.248 162 V C 2.639 178.698 176.094 -0.059 0.000 1.055 162 V CA 2.197 64.447 62.300 -0.084 0.000 1.049 162 V CB -0.845 30.916 31.823 -0.103 0.000 0.662 162 V HN 0.671 nan 8.190 nan 0.000 0.455 163 R N 0.020 120.482 120.500 -0.063 0.000 2.083 163 R HA -0.153 4.236 4.340 0.082 0.000 0.237 163 R C 2.100 178.374 176.300 -0.043 0.000 1.137 163 R CA 1.888 57.965 56.100 -0.038 0.000 0.951 163 R CB -0.082 30.154 30.300 -0.106 0.000 0.851 163 R HN 0.383 nan 8.270 nan 0.000 0.434 164 I N 0.467 121.001 120.570 -0.061 0.000 2.703 164 I HA -0.141 4.078 4.170 0.082 0.000 0.259 164 I C 2.417 178.513 176.117 -0.035 0.000 1.151 164 I CA 0.568 61.838 61.300 -0.050 0.000 1.470 164 I CB -0.976 36.989 38.000 -0.058 0.000 1.112 164 I HN 0.332 nan 8.210 nan 0.000 0.437 165 M N 1.051 120.628 119.600 -0.038 0.000 2.149 165 M HA -0.181 4.348 4.480 0.082 0.000 0.261 165 M C 2.160 178.458 176.300 -0.003 0.000 1.064 165 M CA 1.628 56.913 55.300 -0.024 0.000 1.102 165 M CB -0.289 32.292 32.600 -0.032 0.000 1.369 165 M HN 0.114 nan 8.290 nan 0.000 0.408 166 S N 0.783 116.482 115.700 -0.002 0.000 2.383 166 S HA -0.113 4.405 4.470 0.082 0.000 0.227 166 S C 1.727 176.339 174.600 0.019 0.000 1.026 166 S CA 1.189 59.398 58.200 0.015 0.000 0.981 166 S CB -0.159 63.056 63.200 0.025 0.000 0.818 166 S HN 0.531 nan 8.310 nan 0.000 0.472 167 K N 1.116 121.522 120.400 0.009 0.000 2.057 167 K HA -0.042 4.327 4.320 0.082 0.000 0.207 167 K C 2.525 179.123 176.600 -0.003 0.000 1.049 167 K CA 1.269 57.558 56.287 0.004 0.000 0.931 167 K CB -0.356 32.140 32.500 -0.007 0.000 0.714 167 K HN 0.248 nan 8.250 nan 0.000 0.440 168 S N 0.832 116.529 115.700 -0.005 0.000 2.353 168 S HA -0.208 4.311 4.470 0.082 0.000 0.222 168 S C 2.114 176.714 174.600 0.000 0.000 1.035 168 S CA 1.483 59.679 58.200 -0.006 0.000 1.025 168 S CB -0.249 62.948 63.200 -0.004 0.000 0.902 168 S HN 0.386 nan 8.310 nan 0.000 0.440 169 A N 1.363 124.191 122.820 0.013 0.000 1.902 169 A HA 0.202 4.571 4.320 0.082 0.000 0.217 169 A C 2.491 180.085 177.584 0.017 0.000 1.181 169 A CA 1.925 53.975 52.037 0.023 0.000 0.623 169 A CB -1.443 17.576 19.000 0.031 0.000 0.818 169 A HN 0.793 nan 8.150 nan 0.000 0.443 170 A N -0.151 122.677 122.820 0.014 0.000 1.883 170 A HA -0.108 4.260 4.320 0.082 0.000 0.217 170 A C 2.201 179.777 177.584 -0.015 0.000 1.186 170 A CA 1.644 53.687 52.037 0.009 0.000 0.624 170 A CB -0.667 18.341 19.000 0.015 0.000 0.822 170 A HN 0.482 nan 8.150 nan 0.000 0.444 171 L N -0.931 120.278 121.223 -0.023 0.000 2.017 171 L HA -0.203 4.186 4.340 0.082 0.000 0.208 171 L C 2.455 179.285 176.870 -0.066 0.000 1.073 171 L CA 1.870 56.686 54.840 -0.041 0.000 0.745 171 L CB -0.612 41.426 42.059 -0.035 0.000 0.894 171 L HN 0.457 nan 8.230 nan 0.000 0.432 172 D N -0.685 119.675 120.400 -0.067 0.000 2.117 172 D HA -0.189 4.500 4.640 0.082 0.000 0.197 172 D C 2.226 178.390 176.300 -0.228 0.000 0.987 172 D CA 1.301 55.228 54.000 -0.122 0.000 0.829 172 D CB 0.023 40.777 40.800 -0.076 0.000 0.961 172 D HN 0.302 nan 8.370 nan 0.000 0.460 173 C N 0.189 119.411 119.300 -0.130 0.000 2.429 173 C HA 0.039 4.548 4.460 0.082 0.000 0.277 173 C C 2.864 177.779 174.990 -0.125 0.000 1.262 173 C CA 0.866 59.817 59.018 -0.111 0.000 1.733 173 C CB -1.234 26.559 27.740 0.089 0.000 2.010 173 C HN 0.470 nan 8.230 nan 0.000 0.483 174 A N 0.438 123.210 122.820 -0.079 0.000 1.873 174 A HA -0.061 4.308 4.320 0.082 0.000 0.215 174 A C 2.078 179.613 177.584 -0.081 0.000 1.186 174 A CA 1.346 53.351 52.037 -0.054 0.000 0.616 174 A CB -0.640 18.335 19.000 -0.042 0.000 0.823 174 A HN 0.588 nan 8.150 nan 0.000 0.442 175 L N -0.912 120.244 121.223 -0.112 0.000 2.191 175 L HA -0.145 4.244 4.340 0.082 0.000 0.212 175 L C 2.031 178.812 176.870 -0.148 0.000 1.103 175 L CA 1.394 56.169 54.840 -0.108 0.000 0.769 175 L CB -0.281 41.717 42.059 -0.102 0.000 0.908 175 L HN 0.319 nan 8.230 nan 0.000 0.438 176 K N -0.729 119.504 120.400 -0.279 0.000 2.374 176 K HA 0.030 4.399 4.320 0.082 0.000 0.196 176 K C -0.402 176.084 176.600 -0.190 0.000 1.023 176 K CA -0.039 56.031 56.287 -0.360 0.000 1.103 176 K CB 0.352 32.338 32.500 -0.858 0.000 0.848 176 K HN 0.103 nan 8.250 nan 0.000 0.528 177 D N 0.037 120.382 120.400 -0.092 0.000 2.723 177 D HA -0.234 4.455 4.640 0.082 0.000 0.236 177 D C 0.031 176.426 176.300 0.160 0.000 1.138 177 D CA 0.903 54.922 54.000 0.033 0.000 0.676 177 D CB -1.639 39.185 40.800 0.040 0.000 1.069 177 D HN 0.494 nan 8.370 nan 0.000 0.430 178 Y N -0.162 120.139 120.300 0.002 0.000 2.571 178 Y HA -0.131 4.468 4.550 0.082 0.000 0.294 178 Y C 1.423 177.323 175.900 0.001 0.000 1.141 178 Y CA 0.350 58.449 58.100 -0.002 0.000 1.308 178 Y CB 0.317 38.773 38.460 -0.007 0.000 1.002 178 Y HN 0.078 nan 8.280 nan 0.000 0.551 179 D N 0.405 120.898 120.400 0.155 0.000 2.723 179 D HA -0.170 4.519 4.640 0.082 0.000 0.236 179 D C -1.529 174.818 176.300 0.077 0.000 1.138 179 D CA 0.346 54.399 54.000 0.088 0.000 0.676 179 D CB -1.199 39.636 40.800 0.059 0.000 1.069 179 D HN -0.028 nan 8.370 nan 0.000 0.430 180 V N 1.143 121.119 119.914 0.104 0.000 2.577 180 V HA 0.554 4.723 4.120 0.082 0.000 0.303 180 V C 0.583 176.716 176.094 0.065 0.000 1.042 180 V CA -0.797 61.551 62.300 0.080 0.000 0.872 180 V CB 2.019 33.904 31.823 0.102 0.000 0.998 180 V HN 0.115 nan 8.190 nan 0.000 0.423 181 R N 2.609 123.133 120.500 0.039 0.000 2.668 181 R HA 0.889 5.277 4.340 0.082 0.000 0.279 181 R C -1.434 174.886 176.300 0.034 0.000 0.976 181 R CA -0.767 55.350 56.100 0.028 0.000 0.978 181 R CB 2.349 32.654 30.300 0.007 0.000 1.133 181 R HN 0.506 nan 8.270 nan 0.000 0.484 182 V N 2.447 122.386 119.914 0.041 0.000 2.623 182 V HA 0.433 4.601 4.120 0.082 0.000 0.304 182 V C -0.662 175.479 176.094 0.078 0.000 1.054 182 V CA -0.945 61.385 62.300 0.050 0.000 0.882 182 V CB 1.798 33.646 31.823 0.043 0.000 1.002 182 V HN 0.796 nan 8.190 nan 0.000 0.424 183 N N 1.485 120.244 118.700 0.097 0.000 2.525 183 N HA 0.660 5.449 4.740 0.082 0.000 0.270 183 N C -0.845 174.766 175.510 0.169 0.000 1.321 183 N CA -0.541 52.620 53.050 0.184 0.000 0.797 183 N CB 2.904 41.537 38.487 0.244 0.000 1.529 183 N HN 0.768 nan 8.380 nan 0.000 0.491 184 T N -2.252 112.453 114.554 0.252 0.000 2.885 184 T HA 0.681 5.080 4.350 0.082 0.000 0.285 184 T C -0.351 174.483 174.700 0.222 0.000 1.019 184 T CA -0.619 61.565 62.100 0.140 0.000 1.010 184 T CB 1.449 70.357 68.868 0.068 0.000 1.022 184 T HN 0.108 nan 8.240 nan 0.000 0.466 185 V N 2.705 122.618 119.914 -0.002 0.000 2.555 185 V HA 0.425 4.594 4.120 0.082 0.000 0.302 185 V C -0.472 175.535 176.094 -0.144 0.000 1.038 185 V CA -0.829 61.531 62.300 0.099 0.000 0.887 185 V CB 1.514 33.396 31.823 0.098 0.000 0.991 185 V HN 0.964 nan 8.190 nan 0.000 0.434 186 H N 3.919 123.097 119.070 0.180 0.000 2.541 186 H HA 0.302 4.924 4.556 0.110 0.000 0.246 186 H C -2.695 172.687 175.328 0.090 0.000 1.341 186 H CA -1.803 54.337 56.048 0.153 0.000 1.469 186 H CB 1.549 31.467 29.762 0.260 0.000 1.472 186 H HN 0.415 nan 8.280 nan 0.000 0.503 187 P HA 0.019 nan 4.420 nan 0.000 0.271 187 P C 0.952 178.253 177.300 0.001 0.000 1.216 187 P CA 0.077 63.220 63.100 0.072 0.000 0.776 187 P CB 1.128 32.866 31.700 0.064 0.000 0.881 188 G N 1.679 110.443 108.800 -0.059 0.000 2.485 188 G HA2 0.178 4.187 3.960 0.082 0.000 0.260 188 G HA3 0.178 4.187 3.960 0.082 0.000 0.260 188 G C -0.757 174.068 174.900 -0.125 0.000 1.459 188 G CA -0.620 44.335 45.100 -0.242 0.000 1.060 188 G HN 0.407 nan 8.290 nan 0.000 0.546 189 Y N -0.414 119.883 120.300 -0.005 0.000 2.526 189 Y HA 0.252 4.855 4.550 0.089 0.000 0.330 189 Y C 0.467 176.390 175.900 0.039 0.000 1.156 189 Y CA -0.394 57.715 58.100 0.015 0.000 1.419 189 Y CB 0.629 39.109 38.460 0.034 0.000 1.250 189 Y HN -0.069 nan 8.280 nan 0.000 0.540 190 I N 3.804 124.499 120.570 0.208 0.000 2.498 190 I HA 0.185 4.404 4.170 0.082 0.000 0.290 190 I C -0.255 175.923 176.117 0.103 0.000 1.032 190 I CA -1.473 59.908 61.300 0.134 0.000 1.073 190 I CB 1.782 39.840 38.000 0.098 0.000 1.251 190 I HN 0.560 nan 8.210 nan 0.000 0.426 191 K N 4.958 125.413 120.400 0.091 0.000 2.379 191 K HA 0.407 4.776 4.320 0.082 0.000 0.284 191 K C -0.219 176.407 176.600 0.043 0.000 1.044 191 K CA 0.154 56.478 56.287 0.062 0.000 0.974 191 K CB 0.561 33.099 32.500 0.063 0.000 0.962 191 K HN 0.891 nan 8.250 nan 0.000 0.474 192 T N 1.063 115.635 114.554 0.029 0.000 2.841 192 T HA 0.331 4.730 4.350 0.082 0.000 0.296 192 T C -2.289 172.418 174.700 0.011 0.000 1.166 192 T CA -1.773 60.339 62.100 0.019 0.000 1.007 192 T CB 1.570 70.450 68.868 0.020 0.000 1.253 192 T HN 0.241 nan 8.240 nan 0.000 0.511 193 P HA -0.037 nan 4.420 nan 0.000 0.217 193 P C 1.659 178.960 177.300 0.000 0.000 1.151 193 P CA 0.985 64.086 63.100 0.001 0.000 0.849 193 P CB -0.063 31.636 31.700 -0.001 0.000 0.787 194 L N -1.505 119.720 121.223 0.003 0.000 2.056 194 L HA -0.135 4.254 4.340 0.082 0.000 0.207 194 L C 2.344 179.210 176.870 -0.006 0.000 1.078 194 L CA 1.245 56.085 54.840 0.000 0.000 0.749 194 L CB -0.997 41.065 42.059 0.005 0.000 0.901 194 L HN -0.125 nan 8.230 nan 0.000 0.433 195 V N -0.297 119.614 119.914 -0.005 0.000 2.407 195 V HA -0.276 3.893 4.120 0.082 0.000 0.248 195 V C 2.017 178.103 176.094 -0.015 0.000 1.055 195 V CA 1.774 64.065 62.300 -0.016 0.000 1.049 195 V CB -0.547 31.270 31.823 -0.010 0.000 0.662 195 V HN 0.434 nan 8.190 nan 0.000 0.455 196 D N 0.085 120.481 120.400 -0.006 0.000 2.218 196 D HA -0.143 4.546 4.640 0.082 0.000 0.204 196 D C 1.697 177.992 176.300 -0.009 0.000 0.976 196 D CA 1.146 55.143 54.000 -0.005 0.000 0.853 196 D CB -0.276 40.523 40.800 -0.001 0.000 0.939 196 D HN 0.426 nan 8.370 nan 0.000 0.481 197 D N -0.165 120.230 120.400 -0.009 0.000 2.363 197 D HA 0.028 4.717 4.640 0.082 0.000 0.220 197 D C 0.417 176.709 176.300 -0.013 0.000 0.994 197 D CA 0.159 54.153 54.000 -0.010 0.000 0.890 197 D CB 0.325 41.120 40.800 -0.008 0.000 0.906 197 D HN 0.225 nan 8.370 nan 0.000 0.530 198 L N 2.217 123.429 121.223 -0.018 0.000 2.272 198 L HA 0.303 4.692 4.340 0.082 0.000 0.284 198 L C -2.264 174.592 176.870 -0.024 0.000 1.045 198 L CA -1.852 52.974 54.840 -0.023 0.000 0.842 198 L CB 1.248 43.287 42.059 -0.034 0.000 1.224 198 L HN -0.354 nan 8.230 nan 0.000 0.430 199 P HA 0.083 nan 4.420 nan 0.000 0.263 199 P C 0.912 178.199 177.300 -0.021 0.000 1.195 199 P CA 0.521 63.611 63.100 -0.017 0.000 0.762 199 P CB 0.906 32.599 31.700 -0.012 0.000 0.799 200 G N 2.721 111.509 108.800 -0.021 0.000 2.176 200 G HA2 -0.329 3.680 3.960 0.082 0.000 0.253 200 G HA3 -0.329 3.680 3.960 0.082 0.000 0.253 200 G C 1.123 176.000 174.900 -0.038 0.000 0.979 200 G CA 0.442 45.528 45.100 -0.023 0.000 0.641 200 G HN 0.667 nan 8.290 nan 0.000 0.530 201 A N 0.334 123.125 122.820 -0.049 0.000 1.854 201 A HA 0.207 4.576 4.320 0.082 0.000 0.214 201 A C 1.976 179.499 177.584 -0.100 0.000 1.192 201 A CA 2.290 54.276 52.037 -0.085 0.000 0.611 201 A CB -0.448 18.499 19.000 -0.089 0.000 0.832 201 A HN 0.756 nan 8.150 nan 0.000 0.442 202 E N -0.178 119.986 120.200 -0.061 0.000 2.085 202 E HA -0.268 4.131 4.350 0.082 0.000 0.194 202 E C 1.992 178.580 176.600 -0.019 0.000 0.994 202 E CA 1.471 57.849 56.400 -0.037 0.000 0.801 202 E CB -0.178 29.522 29.700 -0.000 0.000 0.743 202 E HN 0.741 nan 8.360 nan 0.000 0.453 203 E N -0.154 120.038 120.200 -0.014 0.000 2.077 203 E HA -0.223 4.176 4.350 0.082 0.000 0.193 203 E C 1.940 178.537 176.600 -0.005 0.000 0.989 203 E CA 1.110 57.511 56.400 0.000 0.000 0.800 203 E CB -0.184 29.516 29.700 -0.000 0.000 0.746 203 E HN 0.354 nan 8.360 nan 0.000 0.452 204 A N 0.746 123.548 122.820 -0.031 0.000 1.902 204 A HA -0.168 4.201 4.320 0.082 0.000 0.217 204 A C 2.171 179.736 177.584 -0.030 0.000 1.181 204 A CA 1.656 53.675 52.037 -0.032 0.000 0.623 204 A CB -0.496 18.473 19.000 -0.052 0.000 0.818 204 A HN 0.314 nan 8.150 nan 0.000 0.443 205 M N -0.313 119.224 119.600 -0.104 0.000 2.296 205 M HA -0.072 4.457 4.480 0.082 0.000 0.265 205 M C 1.766 178.147 176.300 0.135 0.000 1.064 205 M CA 1.314 56.545 55.300 -0.116 0.000 1.109 205 M CB -0.062 32.299 32.600 -0.398 0.000 1.396 205 M HN 0.316 nan 8.290 nan 0.000 0.430 206 S N -0.588 115.158 115.700 0.077 0.000 2.548 206 S HA 0.084 4.603 4.470 0.082 0.000 0.215 206 S C 0.589 175.229 174.600 0.067 0.000 0.976 206 S CA -0.021 58.234 58.200 0.090 0.000 0.908 206 S CB 0.035 63.286 63.200 0.084 0.000 0.781 206 S HN 0.359 nan 8.310 nan 0.000 0.519 207 Q N 1.652 121.485 119.800 0.056 0.000 2.361 207 Q HA 0.156 4.545 4.340 0.082 0.000 0.276 207 Q C 1.021 177.037 176.000 0.026 0.000 1.022 207 Q CA 0.122 55.947 55.803 0.035 0.000 0.898 207 Q CB 0.330 29.084 28.738 0.027 0.000 1.246 207 Q HN 0.161 nan 8.270 nan 0.000 0.410 208 R N 1.035 121.539 120.500 0.007 0.000 2.152 208 R HA -0.089 4.299 4.340 0.082 0.000 0.232 208 R C 1.871 178.147 176.300 -0.040 0.000 1.117 208 R CA 1.615 57.707 56.100 -0.012 0.000 0.981 208 R CB -0.954 29.339 30.300 -0.011 0.000 0.870 208 R HN 0.801 nan 8.270 nan 0.000 0.451 209 T N -1.130 113.401 114.554 -0.038 0.000 3.051 209 T HA 0.022 4.420 4.350 0.082 0.000 0.269 209 T C 1.533 176.158 174.700 -0.125 0.000 1.127 209 T CA 0.690 62.748 62.100 -0.069 0.000 1.107 209 T CB 0.181 69.024 68.868 -0.041 0.000 0.898 209 T HN 0.013 nan 8.240 nan 0.000 0.517 210 K N 1.215 121.572 120.400 -0.071 0.000 2.230 210 K HA 0.202 4.571 4.320 0.082 0.000 0.219 210 K C 0.600 177.140 176.600 -0.100 0.000 1.033 210 K CA 0.732 56.970 56.287 -0.081 0.000 0.937 210 K CB -0.346 32.303 32.500 0.248 0.000 1.018 210 K HN 0.214 nan 8.250 nan 0.000 0.463 211 T N 4.151 118.754 114.554 0.081 0.000 2.801 211 T HA 0.238 4.637 4.350 0.082 0.000 0.306 211 T C -2.232 172.457 174.700 -0.018 0.000 1.020 211 T CA -1.502 60.638 62.100 0.066 0.000 0.948 211 T CB 1.881 70.828 68.868 0.131 0.000 0.962 211 T HN -0.109 nan 8.240 nan 0.000 0.465 212 P HA -0.065 nan 4.420 nan 0.000 0.217 212 P C 1.510 178.781 177.300 -0.049 0.000 1.148 212 P CA 1.117 64.187 63.100 -0.049 0.000 0.828 212 P CB 0.008 31.677 31.700 -0.053 0.000 0.783 213 M N -2.518 117.026 119.600 -0.094 0.000 2.549 213 M HA 0.029 4.558 4.480 0.082 0.000 0.260 213 M C 1.286 177.529 176.300 -0.096 0.000 1.076 213 M CA 1.397 56.616 55.300 -0.136 0.000 1.090 213 M CB -0.841 31.563 32.600 -0.327 0.000 1.418 213 M HN 0.089 nan 8.290 nan 0.000 0.486 214 G N 1.519 110.280 108.800 -0.065 0.000 2.143 214 G HA2 -0.246 3.763 3.960 0.082 0.000 0.248 214 G HA3 -0.246 3.763 3.960 0.082 0.000 0.248 214 G C 0.025 174.990 174.900 0.108 0.000 0.991 214 G CA 0.584 45.703 45.100 0.032 0.000 0.689 214 G HN 0.745 nan 8.290 nan 0.000 0.522 215 H N -1.928 117.183 119.070 0.068 0.000 2.967 215 H HA 0.643 5.249 4.556 0.084 0.000 0.318 215 H C -0.114 175.274 175.328 0.099 0.000 1.375 215 H CA -0.679 55.411 56.048 0.070 0.000 1.132 215 H CB 1.092 30.886 29.762 0.053 0.000 1.848 215 H HN 0.644 nan 8.280 nan 0.000 0.524 216 I N -0.539 120.185 120.570 0.257 0.000 3.204 216 I HA 0.781 5.000 4.170 0.082 0.000 0.313 216 I C 0.501 176.796 176.117 0.296 0.000 1.082 216 I CA -0.902 60.524 61.300 0.211 0.000 1.033 216 I CB 1.602 39.725 38.000 0.205 0.000 1.304 216 I HN 0.650 nan 8.210 nan 0.000 0.536 217 G N 1.045 109.966 108.800 0.201 0.000 2.543 217 G HA2 0.513 4.522 3.960 0.082 0.000 0.290 217 G HA3 0.513 4.522 3.960 0.082 0.000 0.290 217 G C -0.997 173.989 174.900 0.143 0.000 1.310 217 G CA -0.599 44.611 45.100 0.183 0.000 1.025 217 G HN 0.928 nan 8.290 nan 0.000 0.502 218 E N -0.856 119.414 120.200 0.115 0.000 2.299 218 E HA 0.420 4.819 4.350 0.082 0.000 0.265 218 E C -2.347 174.287 176.600 0.057 0.000 0.911 218 E CA -1.868 54.578 56.400 0.078 0.000 0.789 218 E CB 2.550 32.290 29.700 0.067 0.000 1.246 218 E HN 0.072 nan 8.360 nan 0.000 0.427 219 P HA -0.175 nan 4.420 nan 0.000 0.216 219 P C 0.694 177.974 177.300 -0.033 0.000 1.150 219 P CA 1.205 64.305 63.100 0.001 0.000 0.843 219 P CB 0.102 31.793 31.700 -0.015 0.000 0.787 220 N N -0.715 117.954 118.700 -0.050 0.000 2.289 220 N HA -0.133 4.656 4.740 0.082 0.000 0.184 220 N C 1.212 176.684 175.510 -0.063 0.000 1.016 220 N CA 1.022 53.976 53.050 -0.161 0.000 0.872 220 N CB -0.853 37.544 38.487 -0.149 0.000 0.973 220 N HN 0.196 nan 8.380 nan 0.000 0.433 221 D N 0.629 121.079 120.400 0.083 0.000 2.149 221 D HA -0.119 4.570 4.640 0.082 0.000 0.198 221 D C 1.775 178.151 176.300 0.126 0.000 0.990 221 D CA 0.729 54.824 54.000 0.158 0.000 0.839 221 D CB 0.041 40.922 40.800 0.136 0.000 0.948 221 D HN 0.231 nan 8.370 nan 0.000 0.460 222 I N 0.917 121.525 120.570 0.063 0.000 2.480 222 I HA -0.040 4.179 4.170 0.082 0.000 0.251 222 I C 2.525 178.656 176.117 0.023 0.000 1.124 222 I CA 0.237 61.569 61.300 0.055 0.000 1.444 222 I CB -1.433 36.588 38.000 0.035 0.000 1.098 222 I HN -0.155 nan 8.210 nan 0.000 0.428 223 A N 0.637 123.417 122.820 -0.067 0.000 1.892 223 A HA -0.254 4.115 4.320 0.082 0.000 0.218 223 A C 2.299 179.876 177.584 -0.011 0.000 1.188 223 A CA 1.698 53.660 52.037 -0.124 0.000 0.631 223 A CB -1.191 17.642 19.000 -0.280 0.000 0.822 223 A HN 0.428 nan 8.150 nan 0.000 0.447 224 Y N -1.533 118.828 120.300 0.102 0.000 2.242 224 Y HA -0.137 4.461 4.550 0.080 0.000 0.291 224 Y C 2.268 178.248 175.900 0.133 0.000 1.137 224 Y CA 0.890 59.058 58.100 0.113 0.000 1.181 224 Y CB -0.185 38.323 38.460 0.080 0.000 0.989 224 Y HN 0.371 nan 8.280 nan 0.000 0.527 225 I N -0.567 120.162 120.570 0.265 0.000 2.394 225 I HA -0.259 3.960 4.170 0.082 0.000 0.251 225 I C 1.991 178.232 176.117 0.207 0.000 1.136 225 I CA 1.028 62.459 61.300 0.217 0.000 1.425 225 I CB -0.570 37.542 38.000 0.185 0.000 1.079 225 I HN 0.244 nan 8.210 nan 0.000 0.425 226 C N -0.777 118.641 119.300 0.196 0.000 2.440 226 C HA -0.096 4.413 4.460 0.082 0.000 0.278 226 C C 2.820 178.015 174.990 0.341 0.000 1.295 226 C CA 0.866 60.026 59.018 0.237 0.000 1.738 226 C CB -1.001 26.852 27.740 0.187 0.000 1.987 226 C HN 0.411 nan 8.230 nan 0.000 0.492 227 V N 0.194 120.326 119.914 0.363 0.000 2.287 227 V HA -0.271 3.897 4.120 0.082 0.000 0.248 227 V C 2.155 178.293 176.094 0.072 0.000 1.053 227 V CA 2.464 64.875 62.300 0.186 0.000 1.027 227 V CB -0.999 30.957 31.823 0.223 0.000 0.646 227 V HN 0.624 nan 8.190 nan 0.000 0.447 228 Y N 0.675 120.993 120.300 0.031 0.000 2.128 228 Y HA -0.240 4.357 4.550 0.078 0.000 0.284 228 Y C 2.151 178.002 175.900 -0.082 0.000 1.154 228 Y CA 1.805 59.890 58.100 -0.025 0.000 1.149 228 Y CB -0.371 38.077 38.460 -0.021 0.000 0.976 228 Y HN 0.169 nan 8.280 nan 0.000 0.505 229 L N -0.265 120.800 121.223 -0.264 0.000 2.156 229 L HA -0.102 4.287 4.340 0.082 0.000 0.208 229 L C 2.712 179.433 176.870 -0.249 0.000 1.095 229 L CA 0.937 55.545 54.840 -0.386 0.000 0.770 229 L CB -0.797 41.113 42.059 -0.248 0.000 0.914 229 L HN 0.354 nan 8.230 nan 0.000 0.439 230 A N -0.333 122.390 122.820 -0.162 0.000 2.016 230 A HA -0.040 4.329 4.320 0.082 0.000 0.217 230 A C 1.576 179.020 177.584 -0.232 0.000 1.162 230 A CA 0.845 52.769 52.037 -0.189 0.000 0.662 230 A CB -0.366 18.423 19.000 -0.351 0.000 0.812 230 A HN 0.450 nan 8.150 nan 0.000 0.450 231 S N -0.547 115.006 115.700 -0.245 0.000 2.614 231 S HA 0.164 4.683 4.470 0.082 0.000 0.265 231 S C 0.403 174.894 174.600 -0.182 0.000 1.303 231 S CA 0.096 58.176 58.200 -0.199 0.000 1.000 231 S CB 0.256 63.365 63.200 -0.151 0.000 0.935 231 S HN 0.453 nan 8.310 nan 0.000 0.551 232 N N 0.506 119.133 118.700 -0.121 0.000 2.550 232 N HA -0.018 4.771 4.740 0.082 0.000 0.186 232 N C 1.248 176.712 175.510 -0.077 0.000 1.110 232 N CA 0.491 53.489 53.050 -0.087 0.000 0.912 232 N CB -0.109 38.347 38.487 -0.052 0.000 0.968 232 N HN 0.709 nan 8.380 nan 0.000 0.448 233 E N 0.378 120.524 120.200 -0.090 0.000 2.209 233 E HA -0.132 4.267 4.350 0.082 0.000 0.196 233 E C 0.983 177.533 176.600 -0.083 0.000 0.993 233 E CA 1.153 57.533 56.400 -0.033 0.000 0.819 233 E CB 0.023 29.755 29.700 0.052 0.000 0.745 233 E HN 0.385 nan 8.360 nan 0.000 0.477 234 S N 0.481 115.991 115.700 -0.317 0.000 2.561 234 S HA 0.114 4.633 4.470 0.082 0.000 0.245 234 S C 1.186 175.718 174.600 -0.113 0.000 1.001 234 S CA -0.545 57.428 58.200 -0.379 0.000 1.002 234 S CB -0.007 62.613 63.200 -0.967 0.000 0.805 234 S HN 0.228 nan 8.310 nan 0.000 0.458 235 K N -0.079 120.309 120.400 -0.020 0.000 2.442 235 K HA -0.033 4.336 4.320 0.082 0.000 0.198 235 K C 0.937 177.638 176.600 0.168 0.000 1.044 235 K CA 0.913 57.228 56.287 0.047 0.000 0.948 235 K CB -0.378 32.150 32.500 0.046 0.000 0.762 235 K HN 0.430 nan 8.250 nan 0.000 0.472 236 F N 1.480 121.440 119.950 0.016 0.000 2.678 236 F HA 0.404 4.983 4.527 0.087 0.000 0.305 236 F C 0.033 175.880 175.800 0.080 0.000 1.090 236 F CA -1.366 56.662 58.000 0.046 0.000 1.272 236 F CB 0.597 39.630 39.000 0.055 0.000 1.060 236 F HN 0.009 nan 8.300 nan 0.000 0.576 237 A N 0.831 123.701 122.820 0.084 0.000 2.260 237 A HA 0.608 4.977 4.320 0.082 0.000 0.312 237 A C -0.105 177.512 177.584 0.055 0.000 1.321 237 A CA 0.002 52.101 52.037 0.103 0.000 0.928 237 A CB 0.232 19.384 19.000 0.254 0.000 1.158 237 A HN 0.191 nan 8.150 nan 0.000 0.542 238 T N 0.856 115.422 114.554 0.020 0.000 2.932 238 T HA 0.548 4.947 4.350 0.082 0.000 0.318 238 T C 0.613 175.336 174.700 0.037 0.000 1.265 238 T CA 0.799 62.920 62.100 0.035 0.000 1.036 238 T CB 1.023 69.883 68.868 -0.013 0.000 1.209 238 T HN 2.319 nan 8.240 nan 0.000 0.484 239 G N 2.108 110.948 108.800 0.066 0.000 2.143 239 G HA2 -0.180 3.829 3.960 0.082 0.000 0.248 239 G HA3 -0.180 3.829 3.960 0.082 0.000 0.248 239 G C 0.098 175.037 174.900 0.065 0.000 0.991 239 G CA 0.482 45.611 45.100 0.048 0.000 0.689 239 G HN 0.946 nan 8.290 nan 0.000 0.522 240 S N -0.663 115.121 115.700 0.140 0.000 2.638 240 S HA 0.688 5.207 4.470 0.082 0.000 0.302 240 S C -0.474 174.215 174.600 0.148 0.000 1.096 240 S CA -0.744 57.498 58.200 0.070 0.000 0.953 240 S CB 1.920 65.102 63.200 -0.032 0.000 1.107 240 S HN 0.358 nan 8.310 nan 0.000 0.503 241 E N 0.777 120.967 120.200 -0.017 0.000 2.151 241 E HA 0.470 4.869 4.350 0.082 0.000 0.275 241 E C -1.528 175.018 176.600 -0.089 0.000 0.936 241 E CA -0.173 56.342 56.400 0.192 0.000 0.777 241 E CB 0.876 30.698 29.700 0.205 0.000 1.108 241 E HN 0.343 nan 8.360 nan 0.000 0.401 242 F N 2.088 122.243 119.950 0.341 0.000 2.403 242 F HA 0.349 4.938 4.527 0.104 0.000 0.355 242 F C -0.459 175.485 175.800 0.241 0.000 1.119 242 F CA -0.980 57.155 58.000 0.226 0.000 1.007 242 F CB 1.103 40.227 39.000 0.206 0.000 1.194 242 F HN 0.152 nan 8.300 nan 0.000 0.443 243 V N 4.463 124.498 119.914 0.203 0.000 2.398 243 V HA 0.521 4.690 4.120 0.082 0.000 0.286 243 V C -0.401 175.753 176.094 0.099 0.000 1.026 243 V CA -0.751 61.625 62.300 0.126 0.000 0.868 243 V CB 1.791 33.551 31.823 -0.105 0.000 0.982 243 V HN 0.446 nan 8.190 nan 0.000 0.443 244 V N 4.748 124.728 119.914 0.109 0.000 2.380 244 V HA 0.388 4.557 4.120 0.082 0.000 0.268 244 V C -0.182 175.943 176.094 0.053 0.000 1.008 244 V CA -0.353 61.999 62.300 0.086 0.000 0.823 244 V CB 1.131 33.024 31.823 0.117 0.000 1.053 244 V HN 1.064 nan 8.190 nan 0.000 0.446 245 D N 1.870 122.283 120.400 0.021 0.000 2.562 245 D HA 0.179 4.867 4.640 0.082 0.000 0.246 245 D C 1.287 177.590 176.300 0.005 0.000 1.347 245 D CA 0.372 54.368 54.000 -0.007 0.000 0.800 245 D CB 0.618 41.397 40.800 -0.035 0.000 1.111 245 D HN 0.707 nan 8.370 nan 0.000 0.508 246 G N 0.357 109.157 108.800 -0.000 0.000 2.187 246 G HA2 -0.088 3.920 3.960 0.082 0.000 0.261 246 G HA3 -0.088 3.920 3.960 0.082 0.000 0.261 246 G C 1.259 176.143 174.900 -0.027 0.000 1.000 246 G CA 0.798 45.879 45.100 -0.033 0.000 0.718 246 G HN 1.492 nan 8.290 nan 0.000 0.519 247 G N -1.967 106.826 108.800 -0.011 0.000 2.175 247 G HA2 -0.292 3.717 3.960 0.082 0.000 0.244 247 G HA3 -0.292 3.717 3.960 0.082 0.000 0.244 247 G C 0.902 175.799 174.900 -0.005 0.000 0.982 247 G CA 1.281 46.368 45.100 -0.021 0.000 0.641 247 G HN 1.463 nan 8.290 nan 0.000 0.527 248 Y N 1.976 122.215 120.300 -0.103 0.000 2.069 248 Y HA -0.229 4.364 4.550 0.072 0.000 0.278 248 Y C 3.070 178.912 175.900 -0.098 0.000 1.175 248 Y CA 3.505 61.541 58.100 -0.108 0.000 1.134 248 Y CB -0.055 38.298 38.460 -0.178 0.000 0.965 248 Y HN 0.516 nan 8.280 nan 0.000 0.498 249 T N -2.381 112.264 114.554 0.152 0.000 3.100 249 T HA 0.230 4.628 4.350 0.082 0.000 0.253 249 T C 1.648 176.312 174.700 -0.060 0.000 1.118 249 T CA 0.384 62.511 62.100 0.044 0.000 1.058 249 T CB -0.220 68.595 68.868 -0.089 0.000 0.953 249 T HN 0.362 nan 8.240 nan 0.000 0.515 250 A N 1.386 124.166 122.820 -0.067 0.000 2.119 250 A HA 0.159 4.528 4.320 0.082 0.000 0.216 250 A C 1.396 178.939 177.584 -0.068 0.000 1.152 250 A CA 0.235 52.227 52.037 -0.075 0.000 0.708 250 A CB -0.309 18.651 19.000 -0.067 0.000 0.805 250 A HN 0.836 nan 8.150 nan 0.000 0.460 251 Q N 0.000 119.752 119.800 -0.080 0.000 2.315 251 Q HA 0.000 4.389 4.340 0.082 0.000 0.214 251 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 251 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481