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 1gdh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKKILITWPL PEAAMARARE SYDVIAHGDD PKITIDEMIE TAKSVDALLI DATA SEQUENCE TLNEKCRKEV IDRIPENIKC ISTYSIGFDH IDLDACKARG IKVGNAPHGV DATA SEQUENCE TVATAEIAML LLLGSARRAG EGEKMIRTRS WPGWEPLELV GEKLDNKTLG DATA SEQUENCE IYGFGSIGQA LAKRAQGFDM DIDYFDTHRA SSSDEASYQA TFHDSLDSLL DATA SEQUENCE SVSQFFSLNA PSTPETRYFF NKATIKSLPQ GAIVVNTARG DLVDNELVVA DATA SEQUENCE ALEAGRLAYA GFDVFAGEPN INEGYYDLPN TFLFPHIGSA ATQAREDMAH DATA SEQUENCE QANDLIDALF GGADMSYALA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.550 176.600 -0.084 0.000 0.988 2 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 2 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 3 K N 1.719 122.049 120.400 -0.116 0.000 2.276 3 K HA 0.378 4.709 4.320 0.019 0.000 0.259 3 K C 0.340 176.955 176.600 0.025 0.000 1.001 3 K CA -0.492 55.676 56.287 -0.198 0.000 0.927 3 K CB 0.585 32.669 32.500 -0.693 0.000 0.969 3 K HN 0.490 nan 8.250 nan 0.000 0.490 4 K N 0.948 121.331 120.400 -0.028 0.000 2.207 4 K HA 0.601 4.933 4.320 0.019 0.000 0.255 4 K C -0.112 176.506 176.600 0.030 0.000 0.941 4 K CA -0.701 55.608 56.287 0.036 0.000 0.825 4 K CB 1.273 33.785 32.500 0.019 0.000 1.119 4 K HN 0.650 nan 8.250 nan 0.000 0.430 5 I N -0.406 120.173 120.570 0.015 0.000 2.686 5 I HA 0.445 4.626 4.170 0.019 0.000 0.295 5 I C -1.315 174.805 176.117 0.005 0.000 1.114 5 I CA -1.416 59.872 61.300 -0.019 0.000 1.038 5 I CB 1.639 39.549 38.000 -0.151 0.000 1.238 5 I HN 0.387 nan 8.210 nan 0.000 0.420 6 L N 6.577 127.804 121.223 0.007 0.000 2.275 6 L HA 0.599 4.951 4.340 0.019 0.000 0.288 6 L C -0.971 175.912 176.870 0.022 0.000 1.046 6 L CA -0.047 54.800 54.840 0.013 0.000 0.805 6 L CB 0.936 42.997 42.059 0.004 0.000 1.193 6 L HN 0.561 nan 8.230 nan 0.000 0.426 7 I N 5.270 125.861 120.570 0.035 0.000 2.328 7 I HA 0.192 4.373 4.170 0.019 0.000 0.287 7 I C 1.039 177.204 176.117 0.080 0.000 1.012 7 I CA -0.290 61.040 61.300 0.050 0.000 1.195 7 I CB 1.692 39.715 38.000 0.037 0.000 1.350 7 I HN 0.801 nan 8.210 nan 0.000 0.464 8 T N 1.283 115.909 114.554 0.120 0.000 2.995 8 T HA -0.029 4.333 4.350 0.019 0.000 0.269 8 T C 0.027 174.752 174.700 0.041 0.000 1.091 8 T CA 0.661 62.832 62.100 0.117 0.000 1.128 8 T CB 0.010 69.002 68.868 0.206 0.000 0.891 8 T HN 0.460 nan 8.240 nan 0.000 0.492 9 W N 0.997 122.299 121.300 0.003 0.000 3.033 9 W HA 0.516 5.188 4.660 0.019 0.000 0.336 9 W C -2.893 173.572 176.519 -0.090 0.000 1.173 9 W CA -2.772 54.547 57.345 -0.044 0.000 1.185 9 W CB 1.147 30.569 29.460 -0.063 0.000 1.425 9 W HN -0.250 nan 8.180 nan 0.000 0.536 10 P HA 0.144 nan 4.420 nan 0.000 0.271 10 P C -0.606 176.699 177.300 0.009 0.000 1.226 10 P CA 0.379 63.516 63.100 0.060 0.000 0.765 10 P CB 0.435 32.163 31.700 0.046 0.000 0.835 11 L N 4.846 126.029 121.223 -0.067 0.000 2.376 11 L HA 0.570 4.922 4.340 0.019 0.000 0.267 11 L C -1.824 175.009 176.870 -0.061 0.000 1.035 11 L CA -2.688 52.060 54.840 -0.153 0.000 0.800 11 L CB 0.306 42.209 42.059 -0.259 0.000 1.290 11 L HN 0.186 nan 8.230 nan 0.000 0.462 12 P HA -0.055 nan 4.420 nan 0.000 0.266 12 P C 0.074 177.375 177.300 0.002 0.000 1.193 12 P CA 0.010 63.102 63.100 -0.012 0.000 0.770 12 P CB 0.444 32.139 31.700 -0.008 0.000 0.836 13 E N 2.394 122.602 120.200 0.013 0.000 2.171 13 E HA -0.244 4.117 4.350 0.019 0.000 0.197 13 E C 1.608 178.238 176.600 0.051 0.000 0.997 13 E CA 1.644 58.061 56.400 0.027 0.000 0.810 13 E CB -0.676 29.038 29.700 0.024 0.000 0.738 13 E HN 0.417 nan 8.360 nan 0.000 0.467 14 A N 1.156 124.013 122.820 0.062 0.000 1.968 14 A HA 0.146 4.477 4.320 0.019 0.000 0.217 14 A C 2.425 180.130 177.584 0.201 0.000 1.169 14 A CA 1.402 53.515 52.037 0.126 0.000 0.638 14 A CB -0.602 18.482 19.000 0.141 0.000 0.812 14 A HN 0.452 nan 8.150 nan 0.000 0.446 15 A N -0.432 122.459 122.820 0.119 0.000 1.840 15 A HA -0.053 4.279 4.320 0.019 0.000 0.214 15 A C 2.092 179.753 177.584 0.128 0.000 1.198 15 A CA 1.844 53.970 52.037 0.147 0.000 0.608 15 A CB -0.535 18.492 19.000 0.045 0.000 0.839 15 A HN 0.367 nan 8.150 nan 0.000 0.443 16 M N 0.049 119.691 119.600 0.071 0.000 2.144 16 M HA -0.188 4.304 4.480 0.019 0.000 0.260 16 M C 2.339 178.686 176.300 0.079 0.000 1.067 16 M CA 1.660 56.998 55.300 0.063 0.000 1.095 16 M CB -1.671 30.952 32.600 0.038 0.000 1.365 16 M HN 0.517 nan 8.290 nan 0.000 0.406 17 A N -0.594 122.275 122.820 0.082 0.000 1.930 17 A HA -0.122 4.210 4.320 0.019 0.000 0.215 17 A C 2.385 180.013 177.584 0.075 0.000 1.176 17 A CA 1.370 53.449 52.037 0.070 0.000 0.632 17 A CB -0.564 18.473 19.000 0.062 0.000 0.819 17 A HN 0.466 nan 8.150 nan 0.000 0.445 18 R N -0.172 120.388 120.500 0.101 0.000 2.073 18 R HA -0.099 4.252 4.340 0.019 0.000 0.234 18 R C 2.311 178.681 176.300 0.116 0.000 1.134 18 R CA 1.454 57.606 56.100 0.086 0.000 0.952 18 R CB -0.428 29.931 30.300 0.097 0.000 0.850 18 R HN 0.408 nan 8.270 nan 0.000 0.433 19 A N 1.310 124.229 122.820 0.165 0.000 1.892 19 A HA -0.182 4.149 4.320 0.019 0.000 0.218 19 A C 2.129 179.836 177.584 0.206 0.000 1.188 19 A CA 1.594 53.774 52.037 0.238 0.000 0.631 19 A CB -0.501 18.609 19.000 0.183 0.000 0.822 19 A HN 0.372 nan 8.150 nan 0.000 0.447 20 R N -0.664 119.907 120.500 0.120 0.000 2.276 20 R HA 0.010 4.361 4.340 0.019 0.000 0.203 20 R C 0.725 177.047 176.300 0.036 0.000 1.017 20 R CA 0.653 56.802 56.100 0.081 0.000 1.010 20 R CB 0.031 30.366 30.300 0.059 0.000 0.900 20 R HN 0.408 nan 8.270 nan 0.000 0.469 21 E N -0.378 119.835 120.200 0.021 0.000 2.437 21 E HA 0.097 4.458 4.350 0.019 0.000 0.189 21 E C 0.409 176.953 176.600 -0.093 0.000 1.054 21 E CA 0.270 56.655 56.400 -0.025 0.000 0.874 21 E CB 0.913 30.604 29.700 -0.015 0.000 1.011 21 E HN 0.094 nan 8.360 nan 0.000 0.474 22 S N -1.121 114.488 115.700 -0.153 0.000 2.648 22 S HA 0.202 4.683 4.470 0.019 0.000 0.270 22 S C -0.410 173.729 174.600 -0.768 0.000 1.082 22 S CA -0.241 57.681 58.200 -0.463 0.000 1.116 22 S CB 0.825 63.686 63.200 -0.564 0.000 1.040 22 S HN 0.089 nan 8.310 nan 0.000 0.572 23 Y N 1.027 121.330 120.300 0.004 0.000 2.644 23 Y HA 0.508 5.069 4.550 0.019 0.000 0.338 23 Y C -1.078 174.816 175.900 -0.009 0.000 1.119 23 Y CA -1.633 56.461 58.100 -0.010 0.000 1.060 23 Y CB 0.690 39.164 38.460 0.023 0.000 1.294 23 Y HN -0.153 nan 8.280 nan 0.000 0.472 24 D N 1.047 121.546 120.400 0.164 0.000 2.411 24 D HA 0.445 5.097 4.640 0.019 0.000 0.225 24 D C -1.198 175.162 176.300 0.100 0.000 1.156 24 D CA 0.067 54.121 54.000 0.090 0.000 0.874 24 D CB 0.674 41.502 40.800 0.046 0.000 1.034 24 D HN 0.228 nan 8.370 nan 0.000 0.502 25 V N 4.992 124.964 119.914 0.096 0.000 2.498 25 V HA 0.259 4.390 4.120 0.019 0.000 0.279 25 V C 0.673 176.798 176.094 0.051 0.000 1.048 25 V CA -0.606 61.742 62.300 0.081 0.000 0.967 25 V CB 1.373 33.249 31.823 0.088 0.000 0.988 25 V HN 0.451 nan 8.190 nan 0.000 0.473 26 I N 4.673 125.267 120.570 0.041 0.000 2.310 26 I HA 0.427 4.608 4.170 0.019 0.000 0.287 26 I C 0.654 176.797 176.117 0.042 0.000 1.073 26 I CA -0.191 61.130 61.300 0.033 0.000 1.216 26 I CB 0.980 38.992 38.000 0.019 0.000 1.415 26 I HN 0.690 nan 8.210 nan 0.000 0.480 27 A N 5.562 128.410 122.820 0.046 0.000 2.309 27 A HA 0.305 4.636 4.320 0.019 0.000 0.290 27 A C -0.441 177.186 177.584 0.072 0.000 1.206 27 A CA -0.180 51.887 52.037 0.049 0.000 0.850 27 A CB -0.040 18.979 19.000 0.032 0.000 1.118 27 A HN 0.697 nan 8.150 nan 0.000 0.523 28 H N 1.802 120.839 119.070 -0.055 0.000 2.481 28 H HA 0.561 5.128 4.556 0.018 0.000 0.339 28 H C 0.928 176.184 175.328 -0.120 0.000 1.131 28 H CA 0.613 56.599 56.048 -0.103 0.000 1.301 28 H CB 1.235 30.904 29.762 -0.155 0.000 1.476 28 H HN 0.726 nan 8.280 nan 0.000 0.529 29 G N 1.527 109.930 108.800 -0.662 0.000 2.489 29 G HA2 0.139 4.111 3.960 0.019 0.000 0.271 29 G HA3 0.139 4.111 3.960 0.019 0.000 0.271 29 G C -0.210 174.256 174.900 -0.724 0.000 1.427 29 G CA 0.193 44.984 45.100 -0.515 0.000 1.057 29 G HN 0.847 nan 8.290 nan 0.000 0.532 30 D N -3.116 117.014 120.400 -0.451 0.000 2.399 30 D HA 0.047 4.698 4.640 0.019 0.000 0.269 30 D C 1.189 177.329 176.300 -0.267 0.000 1.105 30 D CA 0.063 53.780 54.000 -0.472 0.000 0.844 30 D CB -0.078 40.706 40.800 -0.026 0.000 1.372 30 D HN 0.240 nan 8.370 nan 0.000 0.517 31 D N 1.629 121.922 120.400 -0.178 0.000 2.495 31 D HA -0.131 4.520 4.640 0.019 0.000 0.201 31 D C -1.231 175.009 176.300 -0.100 0.000 1.041 31 D CA 1.678 55.620 54.000 -0.097 0.000 0.890 31 D CB -0.779 39.968 40.800 -0.089 0.000 1.089 31 D HN 0.238 nan 8.370 nan 0.000 0.471 32 P HA 0.180 nan 4.420 nan 0.000 0.231 32 P C -0.660 176.574 177.300 -0.110 0.000 1.772 32 P CA -0.322 62.731 63.100 -0.077 0.000 1.167 32 P CB 0.275 31.957 31.700 -0.030 0.000 1.691 33 K N 2.326 122.589 120.400 -0.228 0.000 2.505 33 K HA -0.012 4.319 4.320 0.019 0.000 0.272 33 K C 0.359 176.897 176.600 -0.102 0.000 0.963 33 K CA -0.416 55.602 56.287 -0.448 0.000 0.932 33 K CB 0.208 32.368 32.500 -0.566 0.000 0.924 33 K HN 0.246 nan 8.250 nan 0.000 0.520 34 I N 2.057 122.563 120.570 -0.106 0.000 2.741 34 I HA -0.125 4.056 4.170 0.019 0.000 0.288 34 I C 0.459 176.525 176.117 -0.084 0.000 1.192 34 I CA 0.674 61.889 61.300 -0.141 0.000 1.426 34 I CB 0.444 38.339 38.000 -0.176 0.000 1.367 34 I HN 0.765 nan 8.210 nan 0.000 0.563 35 T N 4.455 118.960 114.554 -0.080 0.000 2.913 35 T HA 0.318 4.679 4.350 0.019 0.000 0.287 35 T C 1.485 176.164 174.700 -0.035 0.000 1.008 35 T CA -0.612 61.468 62.100 -0.032 0.000 1.067 35 T CB 1.167 70.018 68.868 -0.029 0.000 0.996 35 T HN 0.533 nan 8.240 nan 0.000 0.513 36 I N 0.784 121.354 120.570 0.000 0.000 2.208 36 I HA -0.198 3.983 4.170 0.019 0.000 0.245 36 I C 2.089 178.197 176.117 -0.016 0.000 1.097 36 I CA 1.467 62.770 61.300 0.005 0.000 1.363 36 I CB -0.275 37.740 38.000 0.024 0.000 1.051 36 I HN 0.721 nan 8.210 nan 0.000 0.413 37 D N 0.562 120.951 120.400 -0.019 0.000 2.178 37 D HA -0.191 4.460 4.640 0.019 0.000 0.201 37 D C 2.033 178.304 176.300 -0.047 0.000 0.980 37 D CA 1.133 55.117 54.000 -0.026 0.000 0.842 37 D CB -0.215 40.573 40.800 -0.020 0.000 0.948 37 D HN 0.460 nan 8.370 nan 0.000 0.472 38 E N 0.094 120.250 120.200 -0.075 0.000 2.110 38 E HA -0.144 4.217 4.350 0.019 0.000 0.193 38 E C 2.071 178.602 176.600 -0.116 0.000 0.988 38 E CA 0.498 56.826 56.400 -0.121 0.000 0.804 38 E CB -0.063 29.512 29.700 -0.208 0.000 0.745 38 E HN 0.264 nan 8.360 nan 0.000 0.458 39 M N 0.540 120.086 119.600 -0.091 0.000 2.123 39 M HA -0.148 4.344 4.480 0.019 0.000 0.263 39 M C 2.010 178.286 176.300 -0.039 0.000 1.069 39 M CA 1.131 56.392 55.300 -0.065 0.000 1.133 39 M CB 0.111 32.693 32.600 -0.031 0.000 1.356 39 M HN 0.055 nan 8.290 nan 0.000 0.415 40 I N 0.352 120.905 120.570 -0.029 0.000 2.127 40 I HA -0.272 3.909 4.170 0.019 0.000 0.241 40 I C 2.494 178.597 176.117 -0.022 0.000 1.075 40 I CA 1.713 63.002 61.300 -0.019 0.000 1.334 40 I CB -1.805 36.187 38.000 -0.014 0.000 1.040 40 I HN 0.397 nan 8.210 nan 0.000 0.405 41 E N 0.984 121.165 120.200 -0.031 0.000 2.007 41 E HA -0.254 4.107 4.350 0.019 0.000 0.203 41 E C 2.192 178.773 176.600 -0.033 0.000 1.020 41 E CA 2.477 58.857 56.400 -0.032 0.000 0.845 41 E CB -0.956 28.720 29.700 -0.041 0.000 0.779 41 E HN 0.620 nan 8.360 nan 0.000 0.466 42 T N 0.483 115.008 114.554 -0.049 0.000 2.822 42 T HA -0.138 4.223 4.350 0.019 0.000 0.270 42 T C 1.974 176.659 174.700 -0.025 0.000 1.064 42 T CA 1.409 63.482 62.100 -0.045 0.000 1.131 42 T CB -0.718 68.108 68.868 -0.071 0.000 0.858 42 T HN 0.511 nan 8.240 nan 0.000 0.483 43 A N 1.562 124.369 122.820 -0.021 0.000 1.986 43 A HA -0.175 4.156 4.320 0.019 0.000 0.220 43 A C 2.484 180.069 177.584 0.002 0.000 1.171 43 A CA 1.602 53.636 52.037 -0.006 0.000 0.640 43 A CB -0.567 18.429 19.000 -0.006 0.000 0.811 43 A HN 0.446 nan 8.150 nan 0.000 0.451 44 K N -0.083 120.315 120.400 -0.003 0.000 2.283 44 K HA -0.007 4.324 4.320 0.019 0.000 0.202 44 K C 1.921 178.524 176.600 0.004 0.000 1.048 44 K CA 1.308 57.595 56.287 0.001 0.000 0.948 44 K CB -0.441 32.057 32.500 -0.003 0.000 0.742 44 K HN 0.703 nan 8.250 nan 0.000 0.458 45 S N 0.153 115.854 115.700 0.002 0.000 2.556 45 S HA 0.133 4.614 4.470 0.019 0.000 0.216 45 S C 0.588 175.194 174.600 0.010 0.000 0.970 45 S CA 0.084 58.286 58.200 0.004 0.000 0.912 45 S CB 0.135 63.334 63.200 -0.001 0.000 0.790 45 S HN 0.423 nan 8.310 nan 0.000 0.504 46 V N -0.639 119.285 119.914 0.017 0.000 2.919 46 V HA 0.587 4.719 4.120 0.019 0.000 0.316 46 V C -0.311 175.817 176.094 0.057 0.000 1.077 46 V CA -0.805 61.513 62.300 0.030 0.000 0.977 46 V CB 1.704 33.542 31.823 0.025 0.000 1.039 46 V HN -0.103 nan 8.190 nan 0.000 0.441 47 D N 1.948 122.408 120.400 0.099 0.000 2.327 47 D HA 0.473 5.124 4.640 0.019 0.000 0.205 47 D C 0.644 177.094 176.300 0.251 0.000 0.989 47 D CA 1.526 55.648 54.000 0.203 0.000 0.873 47 D CB 0.823 41.776 40.800 0.256 0.000 0.955 47 D HN 1.051 nan 8.370 nan 0.000 0.515 48 A N 0.183 123.104 122.820 0.168 0.000 2.589 48 A HA 0.603 4.934 4.320 0.019 0.000 0.296 48 A C -1.468 176.125 177.584 0.015 0.000 1.062 48 A CA -0.678 51.400 52.037 0.069 0.000 0.686 48 A CB 1.026 20.060 19.000 0.057 0.000 1.282 48 A HN 0.024 nan 8.150 nan 0.000 0.404 49 L N 1.524 122.741 121.223 -0.009 0.000 2.309 49 L HA 0.631 4.982 4.340 0.019 0.000 0.282 49 L C -0.694 176.181 176.870 0.007 0.000 1.036 49 L CA -0.615 54.228 54.840 0.004 0.000 0.806 49 L CB 1.644 43.711 42.059 0.013 0.000 1.220 49 L HN 0.688 nan 8.230 nan 0.000 0.429 50 L N 5.230 126.471 121.223 0.030 0.000 2.345 50 L HA 0.557 4.908 4.340 0.019 0.000 0.274 50 L C -0.411 176.520 176.870 0.102 0.000 0.999 50 L CA -0.355 54.520 54.840 0.058 0.000 0.849 50 L CB 1.258 43.342 42.059 0.041 0.000 1.220 50 L HN 0.564 nan 8.230 nan 0.000 0.422 51 I N 0.926 121.581 120.570 0.142 0.000 2.863 51 I HA 0.765 4.946 4.170 0.019 0.000 0.311 51 I C 0.246 176.510 176.117 0.245 0.000 1.026 51 I CA -0.375 61.046 61.300 0.201 0.000 1.077 51 I CB 2.184 40.300 38.000 0.193 0.000 1.262 51 I HN 0.522 nan 8.210 nan 0.000 0.461 52 T N 1.127 115.833 114.554 0.252 0.000 2.923 52 T HA 0.366 4.728 4.350 0.019 0.000 0.281 52 T C 1.194 175.917 174.700 0.037 0.000 0.995 52 T CA -0.813 61.365 62.100 0.130 0.000 0.985 52 T CB 1.289 70.102 68.868 -0.093 0.000 1.114 52 T HN 0.756 nan 8.240 nan 0.000 0.548 53 L N -0.242 120.830 121.223 -0.252 0.000 2.549 53 L HA 0.104 4.455 4.340 0.019 0.000 0.229 53 L C 1.400 178.114 176.870 -0.261 0.000 1.158 53 L CA 1.114 55.539 54.840 -0.692 0.000 0.842 53 L CB -2.077 39.604 42.059 -0.630 0.000 0.952 53 L HN 0.552 nan 8.230 nan 0.000 0.452 54 N N 1.007 119.668 118.700 -0.065 0.000 2.409 54 N HA -0.062 4.689 4.740 0.019 0.000 0.179 54 N C -0.107 175.536 175.510 0.221 0.000 1.032 54 N CA 0.496 53.596 53.050 0.084 0.000 0.898 54 N CB 0.220 38.791 38.487 0.141 0.000 0.971 54 N HN 0.509 nan 8.380 nan 0.000 0.441 55 E N 0.980 121.343 120.200 0.271 0.000 2.001 55 E HA 0.195 4.556 4.350 0.019 0.000 0.279 55 E C 0.093 176.853 176.600 0.266 0.000 1.045 55 E CA -0.049 56.503 56.400 0.254 0.000 0.833 55 E CB 0.352 30.197 29.700 0.242 0.000 1.077 55 E HN 0.097 nan 8.360 nan 0.000 0.397 56 K N 2.492 123.007 120.400 0.191 0.000 2.171 56 K HA 0.158 4.489 4.320 0.019 0.000 0.274 56 K C -0.084 176.576 176.600 0.099 0.000 1.110 56 K CA -0.461 55.926 56.287 0.167 0.000 0.952 56 K CB -0.682 31.894 32.500 0.127 0.000 1.309 56 K HN 0.663 nan 8.250 nan 0.000 0.414 57 C N 3.117 122.453 119.300 0.059 0.000 2.756 57 C HA 0.438 4.909 4.460 0.019 0.000 0.504 57 C C 1.467 176.460 174.990 0.006 0.000 1.028 57 C CA -0.355 58.671 59.018 0.014 0.000 1.167 57 C CB -2.109 25.615 27.740 -0.027 0.000 1.444 57 C HN 0.944 nan 8.230 nan 0.000 0.577 58 R N 1.050 121.566 120.500 0.027 0.000 2.774 58 R HA 0.491 4.842 4.340 0.019 0.000 0.269 58 R C 1.621 177.930 176.300 0.015 0.000 1.068 58 R CA 0.750 56.865 56.100 0.025 0.000 1.180 58 R CB -0.143 30.177 30.300 0.033 0.000 1.077 58 R HN 0.712 nan 8.270 nan 0.000 0.513 59 K N 0.591 121.000 120.400 0.014 0.000 2.097 59 K HA -0.272 4.059 4.320 0.019 0.000 0.214 59 K C 2.235 178.840 176.600 0.008 0.000 1.052 59 K CA 2.763 59.056 56.287 0.009 0.000 0.932 59 K CB -1.283 31.224 32.500 0.011 0.000 0.716 59 K HN 0.849 nan 8.250 nan 0.000 0.455 60 E N -0.096 120.111 120.200 0.012 0.000 2.070 60 E HA -0.145 4.216 4.350 0.019 0.000 0.197 60 E C 2.316 178.921 176.600 0.010 0.000 1.004 60 E CA 1.330 57.737 56.400 0.012 0.000 0.805 60 E CB -1.099 28.610 29.700 0.015 0.000 0.744 60 E HN 0.550 nan 8.360 nan 0.000 0.451 61 V N 0.728 120.649 119.914 0.012 0.000 2.488 61 V HA -0.133 3.998 4.120 0.019 0.000 0.246 61 V C 2.332 178.429 176.094 0.004 0.000 1.046 61 V CA 1.186 63.492 62.300 0.011 0.000 1.053 61 V CB -0.463 31.371 31.823 0.018 0.000 0.679 61 V HN 0.372 nan 8.190 nan 0.000 0.458 62 I N 0.378 120.948 120.570 0.000 0.000 2.286 62 I HA -0.205 3.976 4.170 0.019 0.000 0.248 62 I C 2.146 178.260 176.117 -0.005 0.000 1.115 62 I CA 1.661 62.957 61.300 -0.006 0.000 1.392 62 I CB -1.037 36.956 38.000 -0.012 0.000 1.065 62 I HN 0.354 nan 8.210 nan 0.000 0.418 63 D N 0.125 120.524 120.400 -0.002 0.000 2.312 63 D HA -0.126 4.525 4.640 0.019 0.000 0.211 63 D C 2.227 178.527 176.300 -0.001 0.000 0.964 63 D CA 0.596 54.595 54.000 -0.001 0.000 0.877 63 D CB -0.075 40.726 40.800 0.001 0.000 0.924 63 D HN 0.286 nan 8.370 nan 0.000 0.515 64 R N 0.071 120.571 120.500 0.001 0.000 2.297 64 R HA 0.151 4.502 4.340 0.019 0.000 0.197 64 R C 0.624 176.924 176.300 -0.001 0.000 0.943 64 R CA -0.070 56.031 56.100 0.000 0.000 1.038 64 R CB 0.221 30.522 30.300 0.002 0.000 0.957 64 R HN 0.059 nan 8.270 nan 0.000 0.484 65 I N 3.098 123.666 120.570 -0.002 0.000 2.496 65 I HA 0.109 4.290 4.170 0.019 0.000 0.285 65 I C -1.890 174.226 176.117 -0.002 0.000 1.080 65 I CA -2.083 59.215 61.300 -0.003 0.000 1.404 65 I CB 1.031 39.028 38.000 -0.005 0.000 1.403 65 I HN -0.042 nan 8.210 nan 0.000 0.539 66 P HA -0.131 nan 4.420 nan 0.000 0.263 66 P C 0.412 177.713 177.300 0.003 0.000 1.168 66 P CA 0.334 63.434 63.100 0.001 0.000 0.759 66 P CB 0.433 32.135 31.700 0.002 0.000 0.782 67 E N 2.492 122.695 120.200 0.004 0.000 2.418 67 E HA -0.199 4.162 4.350 0.019 0.000 0.197 67 E C 1.511 178.117 176.600 0.011 0.000 1.026 67 E CA 0.416 56.819 56.400 0.005 0.000 0.862 67 E CB -0.162 29.541 29.700 0.004 0.000 0.799 67 E HN 0.456 nan 8.360 nan 0.000 0.518 68 N N -0.186 118.523 118.700 0.015 0.000 2.094 68 N HA -0.157 4.594 4.740 0.019 0.000 0.191 68 N C 0.054 175.585 175.510 0.036 0.000 1.023 68 N CA 0.661 53.728 53.050 0.027 0.000 0.857 68 N CB 0.086 38.589 38.487 0.026 0.000 1.013 68 N HN 0.022 nan 8.380 nan 0.000 0.426 69 I N 0.714 121.297 120.570 0.022 0.000 2.337 69 I HA 0.046 4.227 4.170 0.019 0.000 0.291 69 I C 0.102 176.216 176.117 -0.005 0.000 1.046 69 I CA 0.052 61.361 61.300 0.016 0.000 1.324 69 I CB 1.787 39.791 38.000 0.007 0.000 1.409 69 I HN -0.176 nan 8.210 nan 0.000 0.494 70 K N 3.717 124.105 120.400 -0.020 0.000 2.758 70 K HA 0.367 4.698 4.320 0.019 0.000 0.208 70 K C -0.906 175.635 176.600 -0.099 0.000 1.091 70 K CA -0.302 55.956 56.287 -0.048 0.000 1.059 70 K CB 0.588 33.067 32.500 -0.035 0.000 0.801 70 K HN 0.707 nan 8.250 nan 0.000 0.470 71 C N 0.720 119.956 119.300 -0.106 0.000 2.832 71 C HA 0.594 5.065 4.460 0.019 0.000 0.383 71 C C -1.578 173.352 174.990 -0.100 0.000 1.046 71 C CA -0.768 58.158 59.018 -0.153 0.000 1.242 71 C CB 0.021 27.583 27.740 -0.297 0.000 1.693 71 C HN 0.665 nan 8.230 nan 0.000 0.497 72 I N 4.880 125.403 120.570 -0.079 0.000 2.468 72 I HA 0.293 4.474 4.170 0.019 0.000 0.284 72 I C 0.070 176.172 176.117 -0.025 0.000 1.038 72 I CA 0.098 61.374 61.300 -0.042 0.000 1.083 72 I CB 1.827 39.808 38.000 -0.032 0.000 1.223 72 I HN 0.571 nan 8.210 nan 0.000 0.443 73 S N 3.834 119.533 115.700 -0.002 0.000 2.480 73 S HA 0.394 4.875 4.470 0.019 0.000 0.286 73 S C -0.214 174.443 174.600 0.096 0.000 1.180 73 S CA -0.147 58.078 58.200 0.041 0.000 1.075 73 S CB 1.148 64.374 63.200 0.043 0.000 0.996 73 S HN 0.601 nan 8.310 nan 0.000 0.487 74 T N 4.157 118.787 114.554 0.126 0.000 2.771 74 T HA 0.331 4.692 4.350 0.019 0.000 0.281 74 T C -0.947 173.871 174.700 0.197 0.000 0.982 74 T CA -0.411 61.809 62.100 0.201 0.000 0.978 74 T CB 0.259 69.286 68.868 0.264 0.000 0.930 74 T HN 0.593 nan 8.240 nan 0.000 0.447 75 Y N 4.881 125.217 120.300 0.061 0.000 2.570 75 Y HA 0.514 5.076 4.550 0.020 0.000 0.336 75 Y C -0.178 175.693 175.900 -0.047 0.000 1.284 75 Y CA 0.106 58.206 58.100 0.000 0.000 1.761 75 Y CB -0.607 37.848 38.460 -0.008 0.000 1.724 75 Y HN 0.645 nan 8.280 nan 0.000 0.455 76 S N 2.916 118.511 115.700 -0.176 0.000 2.611 76 S HA 0.237 4.719 4.470 0.019 0.000 0.270 76 S C 0.084 174.602 174.600 -0.136 0.000 1.131 76 S CA -0.683 57.407 58.200 -0.183 0.000 0.826 76 S CB 0.704 63.854 63.200 -0.084 0.000 1.095 76 S HN 0.351 nan 8.310 nan 0.000 0.461 77 I N 1.354 121.839 120.570 -0.142 0.000 2.703 77 I HA 0.256 4.437 4.170 0.019 0.000 0.259 77 I C 1.498 177.601 176.117 -0.024 0.000 1.151 77 I CA 0.956 62.199 61.300 -0.095 0.000 1.470 77 I CB -0.336 37.596 38.000 -0.114 0.000 1.112 77 I HN 0.641 nan 8.210 nan 0.000 0.437 78 G N -0.177 108.580 108.800 -0.071 0.000 2.521 78 G HA2 0.504 4.475 3.960 0.019 0.000 0.323 78 G HA3 0.504 4.475 3.960 0.019 0.000 0.323 78 G C -0.570 174.343 174.900 0.023 0.000 1.211 78 G CA -0.358 44.637 45.100 -0.175 0.000 0.979 78 G HN 0.232 nan 8.290 nan 0.000 0.490 79 F N -1.963 118.065 119.950 0.130 0.000 2.671 79 F HA 0.369 4.906 4.527 0.016 0.000 0.384 79 F C 0.121 176.013 175.800 0.153 0.000 1.351 79 F CA -1.050 57.055 58.000 0.175 0.000 1.151 79 F CB 0.279 39.299 39.000 0.034 0.000 1.147 79 F HN 0.243 nan 8.300 nan 0.000 0.513 80 D N 0.033 120.451 120.400 0.031 0.000 2.348 80 D HA -0.122 4.529 4.640 0.019 0.000 0.216 80 D C 1.910 178.310 176.300 0.166 0.000 0.970 80 D CA 1.377 55.392 54.000 0.026 0.000 0.889 80 D CB -0.233 40.541 40.800 -0.045 0.000 0.912 80 D HN 0.594 nan 8.370 nan 0.000 0.524 81 H N -0.776 118.314 119.070 0.033 0.000 2.586 81 H HA 0.298 4.865 4.556 0.018 0.000 0.273 81 H C 0.097 175.469 175.328 0.074 0.000 0.997 81 H CA -0.237 55.841 56.048 0.049 0.000 1.177 81 H CB 0.034 29.822 29.762 0.043 0.000 1.471 81 H HN 0.076 nan 8.280 nan 0.000 0.538 82 I N 1.509 121.971 120.570 -0.181 0.000 2.498 82 I HA 0.130 4.311 4.170 0.019 0.000 0.290 82 I C -0.388 175.724 176.117 -0.007 0.000 1.032 82 I CA -0.842 60.359 61.300 -0.165 0.000 1.073 82 I CB 2.577 40.430 38.000 -0.245 0.000 1.251 82 I HN -0.079 nan 8.210 nan 0.000 0.426 83 D N 6.508 126.901 120.400 -0.010 0.000 2.374 83 D HA 0.122 4.773 4.640 0.019 0.000 0.240 83 D C 0.817 177.111 176.300 -0.011 0.000 1.229 83 D CA -0.136 53.870 54.000 0.010 0.000 0.895 83 D CB 1.207 42.011 40.800 0.007 0.000 1.046 83 D HN 0.414 nan 8.370 nan 0.000 0.498 84 L N 3.069 124.288 121.223 -0.007 0.000 2.240 84 L HA -0.085 4.266 4.340 0.019 0.000 0.211 84 L C 1.624 178.465 176.870 -0.048 0.000 1.106 84 L CA 0.912 55.717 54.840 -0.058 0.000 0.793 84 L CB -0.419 41.567 42.059 -0.121 0.000 0.927 84 L HN 0.388 nan 8.230 nan 0.000 0.446 85 D N 0.721 121.107 120.400 -0.022 0.000 2.088 85 D HA -0.186 4.466 4.640 0.019 0.000 0.191 85 D C 2.193 178.481 176.300 -0.020 0.000 0.992 85 D CA 1.605 55.595 54.000 -0.018 0.000 0.831 85 D CB -0.086 40.712 40.800 -0.003 0.000 0.973 85 D HN 0.209 nan 8.370 nan 0.000 0.447 86 A N 1.036 123.848 122.820 -0.014 0.000 1.884 86 A HA -0.276 4.055 4.320 0.019 0.000 0.219 86 A C 2.664 180.235 177.584 -0.022 0.000 1.197 86 A CA 2.094 54.123 52.037 -0.014 0.000 0.637 86 A CB -1.250 17.744 19.000 -0.009 0.000 0.827 86 A HN 0.413 nan 8.150 nan 0.000 0.450 87 C N -1.114 118.167 119.300 -0.032 0.000 2.413 87 C HA -0.005 4.466 4.460 0.019 0.000 0.277 87 C C 3.389 178.353 174.990 -0.042 0.000 1.265 87 C CA 1.865 60.859 59.018 -0.041 0.000 1.752 87 C CB -1.221 26.486 27.740 -0.056 0.000 1.998 87 C HN 0.792 nan 8.230 nan 0.000 0.489 88 K N 0.453 120.827 120.400 -0.043 0.000 2.025 88 K HA 0.130 4.461 4.320 0.019 0.000 0.207 88 K C 2.172 178.753 176.600 -0.032 0.000 1.049 88 K CA 1.693 57.954 56.287 -0.043 0.000 0.933 88 K CB -1.180 31.293 32.500 -0.045 0.000 0.714 88 K HN 0.557 nan 8.250 nan 0.000 0.438 89 A N 1.096 123.901 122.820 -0.025 0.000 1.883 89 A HA -0.179 4.153 4.320 0.019 0.000 0.217 89 A C 2.354 179.927 177.584 -0.018 0.000 1.186 89 A CA 2.220 54.246 52.037 -0.018 0.000 0.624 89 A CB -0.420 18.572 19.000 -0.013 0.000 0.822 89 A HN 0.548 nan 8.150 nan 0.000 0.444 90 R N -0.751 119.738 120.500 -0.019 0.000 2.316 90 R HA 0.119 4.470 4.340 0.019 0.000 0.202 90 R C 1.176 177.463 176.300 -0.022 0.000 1.029 90 R CA 1.048 57.138 56.100 -0.018 0.000 1.018 90 R CB -0.594 29.696 30.300 -0.017 0.000 0.888 90 R HN 0.847 nan 8.270 nan 0.000 0.471 91 G N 0.497 109.280 108.800 -0.027 0.000 2.179 91 G HA2 -0.277 3.694 3.960 0.019 0.000 0.257 91 G HA3 -0.277 3.694 3.960 0.019 0.000 0.257 91 G C -0.006 174.871 174.900 -0.039 0.000 1.010 91 G CA 0.374 45.455 45.100 -0.032 0.000 0.736 91 G HN 0.328 nan 8.290 nan 0.000 0.513 92 I N 0.779 121.324 120.570 -0.042 0.000 2.363 92 I HA 0.186 4.367 4.170 0.019 0.000 0.292 92 I C 0.825 176.903 176.117 -0.065 0.000 1.075 92 I CA -0.111 61.159 61.300 -0.051 0.000 1.333 92 I CB 0.705 38.678 38.000 -0.045 0.000 1.415 92 I HN -0.001 nan 8.210 nan 0.000 0.502 93 K N 5.708 126.062 120.400 -0.077 0.000 2.297 93 K HA 0.466 4.797 4.320 0.019 0.000 0.286 93 K C -0.747 175.798 176.600 -0.091 0.000 1.053 93 K CA -0.396 55.838 56.287 -0.088 0.000 0.940 93 K CB 1.431 33.872 32.500 -0.098 0.000 1.019 93 K HN 0.337 nan 8.250 nan 0.000 0.475 94 V N 1.782 121.640 119.914 -0.092 0.000 2.628 94 V HA 0.646 4.777 4.120 0.019 0.000 0.306 94 V C 0.446 176.493 176.094 -0.078 0.000 1.045 94 V CA -0.799 61.451 62.300 -0.083 0.000 0.905 94 V CB 1.913 33.680 31.823 -0.093 0.000 0.997 94 V HN 0.966 nan 8.190 nan 0.000 0.436 95 G N 2.332 111.109 108.800 -0.037 0.000 2.680 95 G HA2 0.743 4.714 3.960 0.019 0.000 0.290 95 G HA3 0.743 4.714 3.960 0.019 0.000 0.290 95 G C -1.304 173.633 174.900 0.062 0.000 1.355 95 G CA -0.658 44.444 45.100 0.004 0.000 0.903 95 G HN 0.789 nan 8.290 nan 0.000 0.474 96 N N -1.913 116.856 118.700 0.115 0.000 3.229 96 N HA 0.723 5.474 4.740 0.019 0.000 0.315 96 N C -1.045 174.477 175.510 0.021 0.000 1.520 96 N CA -0.473 52.636 53.050 0.098 0.000 0.769 96 N CB 1.629 40.192 38.487 0.126 0.000 1.766 96 N HN 0.981 nan 8.380 nan 0.000 0.618 97 A N 0.017 122.764 122.820 -0.120 0.000 2.893 97 A HA 0.509 4.840 4.320 0.019 0.000 0.333 97 A C -2.338 175.023 177.584 -0.371 0.000 1.152 97 A CA -1.029 50.810 52.037 -0.329 0.000 0.782 97 A CB 0.781 19.639 19.000 -0.236 0.000 1.108 97 A HN 0.629 nan 8.150 nan 0.000 0.469 98 P HA 0.223 nan 4.420 nan 0.000 0.263 98 P C -0.441 176.796 177.300 -0.105 0.000 1.448 98 P CA 0.424 63.350 63.100 -0.289 0.000 0.983 98 P CB 0.252 31.814 31.700 -0.230 0.000 1.481 99 H N -1.137 117.766 119.070 -0.279 0.000 2.834 99 H HA 0.565 5.132 4.556 0.018 0.000 0.369 99 H C 1.389 176.612 175.328 -0.175 0.000 1.174 99 H CA -0.065 55.861 56.048 -0.205 0.000 1.165 99 H CB 1.424 31.064 29.762 -0.204 0.000 1.820 99 H HN 0.017 nan 8.280 nan 0.000 0.558 100 G N 0.058 108.855 108.800 -0.005 0.000 2.157 100 G HA2 -0.267 3.704 3.960 0.019 0.000 0.239 100 G HA3 -0.267 3.704 3.960 0.019 0.000 0.239 100 G C 0.631 175.490 174.900 -0.070 0.000 0.982 100 G CA 0.668 45.741 45.100 -0.046 0.000 0.650 100 G HN 0.909 nan 8.290 nan 0.000 0.527 101 V N -2.959 116.909 119.914 -0.076 0.000 3.380 101 V HA 0.433 4.565 4.120 0.019 0.000 0.307 101 V C 1.828 177.875 176.094 -0.078 0.000 1.434 101 V CA 1.603 63.854 62.300 -0.083 0.000 1.075 101 V CB 0.104 31.868 31.823 -0.098 0.000 0.954 101 V HN 0.118 nan 8.190 nan 0.000 0.444 102 T N 1.277 115.781 114.554 -0.083 0.000 2.698 102 T HA -0.086 4.275 4.350 0.019 0.000 0.260 102 T C 1.924 176.574 174.700 -0.084 0.000 1.044 102 T CA 2.204 64.248 62.100 -0.093 0.000 1.149 102 T CB -0.104 68.698 68.868 -0.110 0.000 0.864 102 T HN 0.334 nan 8.240 nan 0.000 0.419 103 V N 1.835 121.706 119.914 -0.071 0.000 2.343 103 V HA -0.167 3.965 4.120 0.019 0.000 0.247 103 V C 2.861 178.928 176.094 -0.045 0.000 1.051 103 V CA 1.715 63.982 62.300 -0.056 0.000 1.036 103 V CB -1.163 30.634 31.823 -0.042 0.000 0.654 103 V HN 0.536 nan 8.190 nan 0.000 0.451 104 A N -0.540 122.252 122.820 -0.046 0.000 1.972 104 A HA -0.209 4.122 4.320 0.019 0.000 0.219 104 A C 2.350 179.914 177.584 -0.033 0.000 1.169 104 A CA 2.450 54.465 52.037 -0.037 0.000 0.635 104 A CB -0.683 18.290 19.000 -0.044 0.000 0.810 104 A HN 0.531 nan 8.150 nan 0.000 0.446 105 T N -0.465 114.061 114.554 -0.046 0.000 2.976 105 T HA 0.225 4.586 4.350 0.019 0.000 0.257 105 T C 2.257 176.928 174.700 -0.049 0.000 1.051 105 T CA 0.901 62.974 62.100 -0.044 0.000 1.141 105 T CB -0.252 68.580 68.868 -0.061 0.000 0.881 105 T HN 0.549 nan 8.240 nan 0.000 0.461 106 A N 2.143 124.927 122.820 -0.061 0.000 1.883 106 A HA -0.179 4.152 4.320 0.019 0.000 0.217 106 A C 2.172 179.735 177.584 -0.036 0.000 1.186 106 A CA 1.690 53.688 52.037 -0.065 0.000 0.624 106 A CB -0.628 18.325 19.000 -0.078 0.000 0.822 106 A HN 0.540 nan 8.150 nan 0.000 0.444 107 E N -0.498 119.692 120.200 -0.017 0.000 2.097 107 E HA -0.194 4.167 4.350 0.019 0.000 0.196 107 E C 1.877 178.493 176.600 0.028 0.000 1.000 107 E CA 1.305 57.711 56.400 0.010 0.000 0.804 107 E CB -0.262 29.445 29.700 0.013 0.000 0.740 107 E HN 0.575 nan 8.360 nan 0.000 0.454 108 I N 0.650 121.238 120.570 0.030 0.000 2.439 108 I HA -0.152 4.029 4.170 0.019 0.000 0.251 108 I C 2.462 178.603 176.117 0.040 0.000 1.139 108 I CA 0.724 62.074 61.300 0.082 0.000 1.438 108 I CB -0.982 37.074 38.000 0.092 0.000 1.085 108 I HN 0.025 nan 8.210 nan 0.000 0.427 109 A N 0.423 123.233 122.820 -0.017 0.000 1.902 109 A HA -0.256 4.075 4.320 0.019 0.000 0.217 109 A C 2.294 179.845 177.584 -0.055 0.000 1.181 109 A CA 1.674 53.679 52.037 -0.055 0.000 0.623 109 A CB -0.519 18.434 19.000 -0.077 0.000 0.818 109 A HN 0.302 nan 8.150 nan 0.000 0.443 110 M N -0.803 118.767 119.600 -0.051 0.000 2.067 110 M HA -0.084 4.407 4.480 0.019 0.000 0.260 110 M C 1.888 178.140 176.300 -0.081 0.000 1.069 110 M CA 1.484 56.727 55.300 -0.096 0.000 1.117 110 M CB -0.709 31.853 32.600 -0.063 0.000 1.334 110 M HN 0.343 nan 8.290 nan 0.000 0.407 111 L N -0.059 121.180 121.223 0.025 0.000 2.051 111 L HA -0.226 4.126 4.340 0.019 0.000 0.214 111 L C 2.113 179.085 176.870 0.170 0.000 1.076 111 L CA 2.016 56.936 54.840 0.133 0.000 0.758 111 L CB -1.003 41.200 42.059 0.240 0.000 0.890 111 L HN 0.433 nan 8.230 nan 0.000 0.433 112 L N -1.903 119.357 121.223 0.061 0.000 2.156 112 L HA -0.169 4.182 4.340 0.019 0.000 0.208 112 L C 2.431 179.338 176.870 0.061 0.000 1.095 112 L CA 0.667 55.520 54.840 0.021 0.000 0.770 112 L CB -0.282 41.666 42.059 -0.186 0.000 0.914 112 L HN 0.291 nan 8.230 nan 0.000 0.439 113 L N -1.065 120.149 121.223 -0.014 0.000 2.027 113 L HA -0.224 4.127 4.340 0.019 0.000 0.206 113 L C 2.460 179.272 176.870 -0.096 0.000 1.074 113 L CA 0.737 55.564 54.840 -0.022 0.000 0.745 113 L CB -0.360 41.630 42.059 -0.115 0.000 0.898 113 L HN 0.229 nan 8.230 nan 0.000 0.433 114 L N 0.206 121.315 121.223 -0.190 0.000 1.994 114 L HA -0.081 4.270 4.340 0.019 0.000 0.208 114 L C 2.363 179.138 176.870 -0.157 0.000 1.071 114 L CA 2.224 56.928 54.840 -0.227 0.000 0.745 114 L CB -1.318 40.590 42.059 -0.252 0.000 0.892 114 L HN 0.167 nan 8.230 nan 0.000 0.431 115 G N -2.034 106.716 108.800 -0.083 0.000 2.470 115 G HA2 -0.199 3.772 3.960 0.019 0.000 0.220 115 G HA3 -0.199 3.772 3.960 0.019 0.000 0.220 115 G C 1.502 176.101 174.900 -0.502 0.000 1.121 115 G CA 0.964 45.852 45.100 -0.353 0.000 0.766 115 G HN 0.501 nan 8.290 nan 0.000 0.553 116 S N 0.629 116.180 115.700 -0.247 0.000 2.404 116 S HA 0.218 4.700 4.470 0.019 0.000 0.223 116 S C 2.776 176.985 174.600 -0.652 0.000 1.040 116 S CA 0.671 58.607 58.200 -0.440 0.000 0.957 116 S CB -0.199 62.984 63.200 -0.027 0.000 0.826 116 S HN 0.508 nan 8.310 nan 0.000 0.491 117 A N 1.851 124.532 122.820 -0.233 0.000 1.940 117 A HA -0.072 4.259 4.320 0.019 0.000 0.219 117 A C 1.905 179.347 177.584 -0.236 0.000 1.176 117 A CA 1.319 53.283 52.037 -0.121 0.000 0.631 117 A CB -0.232 18.789 19.000 0.035 0.000 0.814 117 A HN 0.190 nan 8.150 nan 0.000 0.446 118 R N -1.255 119.077 120.500 -0.279 0.000 2.393 118 R HA 0.209 4.561 4.340 0.019 0.000 0.244 118 R C -0.079 176.038 176.300 -0.306 0.000 0.920 118 R CA 0.054 56.009 56.100 -0.243 0.000 1.076 118 R CB -0.410 29.790 30.300 -0.167 0.000 1.119 118 R HN 0.641 nan 8.270 nan 0.000 0.524 119 R N -0.498 119.722 120.500 -0.467 0.000 3.525 119 R HA -0.233 4.118 4.340 0.019 0.000 0.276 119 R C 0.984 177.115 176.300 -0.280 0.000 1.116 119 R CA 0.504 56.391 56.100 -0.356 0.000 0.745 119 R CB -2.204 27.981 30.300 -0.193 0.000 1.185 119 R HN 0.261 nan 8.270 nan 0.000 0.454 120 A N 0.240 122.777 122.820 -0.472 0.000 1.940 120 A HA -0.117 4.214 4.320 0.019 0.000 0.219 120 A C 2.332 179.733 177.584 -0.306 0.000 1.176 120 A CA 1.914 53.684 52.037 -0.445 0.000 0.631 120 A CB -0.568 18.043 19.000 -0.649 0.000 0.814 120 A HN 0.620 nan 8.150 nan 0.000 0.446 121 G N -0.137 108.464 108.800 -0.332 0.000 2.421 121 G HA2 -0.208 3.764 3.960 0.019 0.000 0.216 121 G HA3 -0.208 3.764 3.960 0.019 0.000 0.216 121 G C 1.379 176.308 174.900 0.049 0.000 1.171 121 G CA 0.928 46.067 45.100 0.065 0.000 0.775 121 G HN 0.698 nan 8.290 nan 0.000 0.543 122 E N 0.465 120.681 120.200 0.026 0.000 2.150 122 E HA -0.006 4.356 4.350 0.019 0.000 0.193 122 E C 2.686 179.263 176.600 -0.038 0.000 0.985 122 E CA 0.459 56.868 56.400 0.016 0.000 0.814 122 E CB -0.292 29.429 29.700 0.035 0.000 0.752 122 E HN 0.384 nan 8.360 nan 0.000 0.466 123 G N 2.101 110.850 108.800 -0.085 0.000 2.453 123 G HA2 -0.294 3.677 3.960 0.019 0.000 0.215 123 G HA3 -0.294 3.677 3.960 0.019 0.000 0.215 123 G C 1.484 176.313 174.900 -0.118 0.000 1.201 123 G CA 0.495 45.511 45.100 -0.140 0.000 0.784 123 G HN 0.079 nan 8.290 nan 0.000 0.545 124 E N 0.384 120.548 120.200 -0.060 0.000 2.086 124 E HA -0.205 4.156 4.350 0.019 0.000 0.200 124 E C 2.364 178.961 176.600 -0.004 0.000 1.012 124 E CA 1.313 57.704 56.400 -0.015 0.000 0.812 124 E CB -0.247 29.487 29.700 0.056 0.000 0.743 124 E HN 0.534 nan 8.360 nan 0.000 0.453 125 K N 0.367 120.775 120.400 0.013 0.000 2.057 125 K HA -0.132 4.199 4.320 0.019 0.000 0.207 125 K C 2.282 178.887 176.600 0.008 0.000 1.049 125 K CA 1.360 57.661 56.287 0.024 0.000 0.931 125 K CB -0.207 32.315 32.500 0.037 0.000 0.714 125 K HN 0.087 nan 8.250 nan 0.000 0.440 126 M N 0.762 120.348 119.600 -0.024 0.000 2.213 126 M HA -0.159 4.332 4.480 0.019 0.000 0.263 126 M C 1.817 178.118 176.300 0.001 0.000 1.062 126 M CA 1.404 56.694 55.300 -0.017 0.000 1.105 126 M CB 0.038 32.591 32.600 -0.078 0.000 1.385 126 M HN 0.212 nan 8.290 nan 0.000 0.417 127 I N -0.593 119.945 120.570 -0.054 0.000 2.206 127 I HA -0.237 3.944 4.170 0.019 0.000 0.239 127 I C 2.392 178.534 176.117 0.041 0.000 1.078 127 I CA 0.712 62.008 61.300 -0.007 0.000 1.367 127 I CB -0.540 37.416 38.000 -0.074 0.000 1.078 127 I HN 0.256 nan 8.210 nan 0.000 0.413 128 R N 0.158 120.673 120.500 0.026 0.000 2.103 128 R HA -0.176 4.175 4.340 0.019 0.000 0.242 128 R C 2.066 178.393 176.300 0.046 0.000 1.142 128 R CA 1.580 57.702 56.100 0.038 0.000 0.960 128 R CB -1.534 28.787 30.300 0.035 0.000 0.858 128 R HN 0.253 nan 8.270 nan 0.000 0.439 129 T N 0.274 114.856 114.554 0.046 0.000 3.160 129 T HA 0.038 4.399 4.350 0.019 0.000 0.257 129 T C 0.220 174.958 174.700 0.063 0.000 1.147 129 T CA 0.024 62.153 62.100 0.049 0.000 1.064 129 T CB -0.110 68.785 68.868 0.045 0.000 0.949 129 T HN 0.312 nan 8.240 nan 0.000 0.526 130 R N 0.141 120.690 120.500 0.082 0.000 3.641 130 R HA -0.122 4.229 4.340 0.019 0.000 0.286 130 R C 0.297 176.668 176.300 0.119 0.000 1.153 130 R CA 0.622 56.786 56.100 0.106 0.000 0.775 130 R CB -2.249 28.099 30.300 0.080 0.000 1.215 130 R HN 0.182 nan 8.270 nan 0.000 0.474 131 S N -0.582 115.197 115.700 0.132 0.000 2.574 131 S HA 0.047 4.528 4.470 0.019 0.000 0.242 131 S C -0.514 174.217 174.600 0.218 0.000 0.982 131 S CA -0.514 57.765 58.200 0.133 0.000 0.977 131 S CB 0.087 63.342 63.200 0.092 0.000 0.814 131 S HN 0.386 nan 8.310 nan 0.000 0.464 132 W N 4.641 125.955 121.300 0.023 0.000 2.342 132 W HA 0.467 5.139 4.660 0.019 0.000 0.310 132 W C -2.373 174.165 176.519 0.032 0.000 1.128 132 W CA -2.693 54.669 57.345 0.027 0.000 1.322 132 W CB 0.814 30.294 29.460 0.033 0.000 1.251 132 W HN 0.049 nan 8.180 nan 0.000 0.439 133 P HA 0.309 nan 4.420 nan 0.000 0.257 133 P C 0.272 177.353 177.300 -0.366 0.000 1.281 133 P CA 0.549 63.572 63.100 -0.128 0.000 0.826 133 P CB 0.253 31.951 31.700 -0.005 0.000 1.237 134 G N 0.043 108.271 108.800 -0.954 0.000 2.663 134 G HA2 -0.159 3.812 3.960 0.019 0.000 0.686 134 G HA3 -0.159 3.812 3.960 0.019 0.000 0.686 134 G C -1.327 173.503 174.900 -0.116 0.000 1.288 134 G CA -0.757 43.826 45.100 -0.861 0.000 0.836 134 G HN 0.266 nan 8.290 nan 0.000 0.584 135 W N 1.700 122.958 121.300 -0.070 0.000 2.264 135 W HA 0.543 5.214 4.660 0.019 0.000 0.331 135 W C 0.539 177.106 176.519 0.080 0.000 1.364 135 W CA 0.359 57.801 57.345 0.161 0.000 1.253 135 W CB 0.345 29.890 29.460 0.142 0.000 1.215 135 W HN 0.674 nan 8.180 nan 0.000 0.561 136 E N 6.692 126.750 120.200 -0.237 0.000 2.369 136 E HA 0.200 4.561 4.350 0.019 0.000 0.270 136 E C -1.824 174.178 176.600 -0.996 0.000 0.909 136 E CA -1.911 54.292 56.400 -0.327 0.000 0.775 136 E CB 2.001 31.632 29.700 -0.115 0.000 1.270 136 E HN 0.227 nan 8.360 nan 0.000 0.445 137 P HA -0.056 nan 4.420 nan 0.000 0.223 137 P C 0.765 177.850 177.300 -0.358 0.000 1.151 137 P CA 1.029 63.793 63.100 -0.560 0.000 0.787 137 P CB 0.438 32.084 31.700 -0.091 0.000 0.788 138 L N -0.361 120.706 121.223 -0.260 0.000 2.818 138 L HA 0.240 4.591 4.340 0.019 0.000 0.243 138 L C 0.963 177.741 176.870 -0.153 0.000 1.185 138 L CA -0.223 54.521 54.840 -0.160 0.000 0.988 138 L CB 0.013 42.019 42.059 -0.089 0.000 1.292 138 L HN -0.009 nan 8.230 nan 0.000 0.519 139 E N 1.466 121.533 120.200 -0.221 0.000 2.115 139 E HA 0.244 4.605 4.350 0.019 0.000 0.282 139 E C 0.287 176.809 176.600 -0.130 0.000 0.987 139 E CA -0.586 55.729 56.400 -0.142 0.000 0.797 139 E CB 0.691 30.321 29.700 -0.116 0.000 1.086 139 E HN 0.220 nan 8.360 nan 0.000 0.397 140 L N 3.266 124.439 121.223 -0.083 0.000 3.762 140 L HA -0.206 4.145 4.340 0.019 0.000 0.460 140 L C -0.643 176.173 176.870 -0.090 0.000 1.255 140 L CA -0.123 54.671 54.840 -0.077 0.000 0.783 140 L CB -1.538 40.467 42.059 -0.091 0.000 1.600 140 L HN 0.424 nan 8.230 nan 0.000 0.862 141 V N 0.574 120.439 119.914 -0.082 0.000 2.432 141 V HA 0.486 4.617 4.120 0.019 0.000 0.271 141 V C 1.350 177.405 176.094 -0.065 0.000 1.046 141 V CA 0.720 62.974 62.300 -0.077 0.000 0.945 141 V CB 1.194 32.975 31.823 -0.071 0.000 0.992 141 V HN 0.510 nan 8.190 nan 0.000 0.471 142 G N 4.293 113.049 108.800 -0.074 0.000 3.434 142 G HA2 0.612 4.583 3.960 0.019 0.000 0.192 142 G HA3 0.612 4.583 3.960 0.019 0.000 0.192 142 G C -0.183 174.692 174.900 -0.042 0.000 1.704 142 G CA 0.109 45.158 45.100 -0.084 0.000 0.936 142 G HN 0.746 nan 8.290 nan 0.000 0.623 143 E N -1.036 119.149 120.200 -0.026 0.000 2.401 143 E HA 0.375 4.736 4.350 0.019 0.000 0.280 143 E C -1.451 175.169 176.600 0.034 0.000 1.039 143 E CA -0.847 55.566 56.400 0.022 0.000 0.814 143 E CB 1.511 31.245 29.700 0.056 0.000 1.275 143 E HN 0.222 nan 8.360 nan 0.000 0.448 144 K N 1.604 122.030 120.400 0.043 0.000 2.098 144 K HA 0.333 4.664 4.320 0.019 0.000 0.257 144 K C 0.812 177.418 176.600 0.010 0.000 0.999 144 K CA -0.423 55.882 56.287 0.030 0.000 0.924 144 K CB 1.019 33.543 32.500 0.040 0.000 1.028 144 K HN 0.478 nan 8.250 nan 0.000 0.466 145 L N 0.590 121.783 121.223 -0.049 0.000 2.307 145 L HA -0.040 4.311 4.340 0.019 0.000 0.211 145 L C 0.874 177.702 176.870 -0.071 0.000 1.099 145 L CA 0.185 54.908 54.840 -0.195 0.000 0.816 145 L CB -0.370 41.507 42.059 -0.305 0.000 0.952 145 L HN 0.735 nan 8.230 nan 0.000 0.455 146 D N 0.386 120.802 120.400 0.026 0.000 2.424 146 D HA -0.118 4.533 4.640 0.019 0.000 0.244 146 D C 0.075 176.402 176.300 0.044 0.000 1.134 146 D CA -0.045 53.985 54.000 0.049 0.000 0.881 146 D CB 0.439 41.272 40.800 0.055 0.000 1.191 146 D HN 0.013 nan 8.370 nan 0.000 0.445 147 N N 0.633 119.363 118.700 0.049 0.000 2.696 147 N HA -0.175 4.576 4.740 0.019 0.000 0.249 147 N C -0.684 174.869 175.510 0.072 0.000 1.090 147 N CA 0.886 53.971 53.050 0.057 0.000 0.716 147 N CB -0.591 37.927 38.487 0.052 0.000 1.020 147 N HN 0.577 nan 8.380 nan 0.000 0.548 148 K N 0.275 120.719 120.400 0.073 0.000 2.123 148 K HA 0.423 4.755 4.320 0.019 0.000 0.248 148 K C 0.406 177.090 176.600 0.141 0.000 0.969 148 K CA -0.331 56.040 56.287 0.140 0.000 0.882 148 K CB 1.068 33.700 32.500 0.222 0.000 1.080 148 K HN -0.100 nan 8.250 nan 0.000 0.441 149 T N 2.100 116.771 114.554 0.196 0.000 2.771 149 T HA 0.254 4.615 4.350 0.019 0.000 0.291 149 T C -0.239 174.607 174.700 0.242 0.000 0.954 149 T CA -0.537 61.667 62.100 0.174 0.000 1.045 149 T CB 0.377 69.327 68.868 0.136 0.000 0.917 149 T HN 0.231 nan 8.240 nan 0.000 0.484 150 L N 4.040 125.371 121.223 0.180 0.000 2.265 150 L HA 0.659 5.010 4.340 0.019 0.000 0.289 150 L C 0.415 177.393 176.870 0.181 0.000 1.033 150 L CA -0.162 54.798 54.840 0.200 0.000 0.814 150 L CB 0.568 42.689 42.059 0.104 0.000 1.203 150 L HN 0.704 nan 8.230 nan 0.000 0.423 151 G N 6.482 115.425 108.800 0.239 0.000 2.350 151 G HA2 0.483 4.454 3.960 0.019 0.000 0.306 151 G HA3 0.483 4.454 3.960 0.019 0.000 0.306 151 G C -0.455 174.587 174.900 0.236 0.000 1.094 151 G CA -0.395 44.862 45.100 0.262 0.000 0.953 151 G HN 0.627 nan 8.290 nan 0.000 0.420 152 I N 2.869 123.558 120.570 0.199 0.000 2.312 152 I HA 0.116 4.297 4.170 0.019 0.000 0.290 152 I C -0.664 175.638 176.117 0.307 0.000 1.008 152 I CA -0.916 60.481 61.300 0.161 0.000 1.226 152 I CB 1.195 39.326 38.000 0.217 0.000 1.371 152 I HN 0.429 nan 8.210 nan 0.000 0.468 153 Y N 6.767 127.093 120.300 0.044 0.000 2.477 153 Y HA 0.576 5.135 4.550 0.015 0.000 0.349 153 Y C 0.429 176.393 175.900 0.107 0.000 0.977 153 Y CA -1.326 56.883 58.100 0.181 0.000 1.214 153 Y CB 0.398 38.998 38.460 0.234 0.000 1.124 153 Y HN 0.703 nan 8.280 nan 0.000 0.521 154 G N 6.078 115.023 108.800 0.242 0.000 3.035 154 G HA2 -0.176 3.795 3.960 0.019 0.000 0.674 154 G HA3 -0.176 3.795 3.960 0.019 0.000 0.674 154 G C -1.288 173.685 174.900 0.122 0.000 1.159 154 G CA -0.717 44.393 45.100 0.016 0.000 1.098 154 G HN 0.603 nan 8.290 nan 0.000 0.473 155 F N 3.633 123.546 119.950 -0.061 0.000 2.664 155 F HA 0.579 5.115 4.527 0.016 0.000 0.322 155 F C 1.013 176.713 175.800 -0.166 0.000 1.324 155 F CA -0.132 57.755 58.000 -0.187 0.000 1.154 155 F CB 0.256 38.966 39.000 -0.484 0.000 1.236 155 F HN 0.646 nan 8.300 nan 0.000 0.532 156 G N -0.014 108.637 108.800 -0.249 0.000 2.695 156 G HA2 0.176 4.147 3.960 0.019 0.000 0.213 156 G HA3 0.176 4.147 3.960 0.019 0.000 0.213 156 G C 0.968 175.661 174.900 -0.346 0.000 1.406 156 G CA 0.062 45.011 45.100 -0.252 0.000 1.049 156 G HN 0.209 nan 8.290 nan 0.000 0.573 157 S N -0.712 114.840 115.700 -0.247 0.000 2.372 157 S HA -0.171 4.310 4.470 0.019 0.000 0.227 157 S C 2.350 176.800 174.600 -0.251 0.000 1.044 157 S CA 1.592 59.652 58.200 -0.232 0.000 1.050 157 S CB -0.400 62.698 63.200 -0.170 0.000 0.901 157 S HN 0.396 nan 8.310 nan 0.000 0.447 158 I N 0.662 121.101 120.570 -0.219 0.000 2.353 158 I HA -0.063 4.118 4.170 0.019 0.000 0.248 158 I C 2.571 178.547 176.117 -0.234 0.000 1.119 158 I CA 0.960 62.144 61.300 -0.195 0.000 1.417 158 I CB -0.572 37.337 38.000 -0.150 0.000 1.078 158 I HN 0.368 nan 8.210 nan 0.000 0.421 159 G N -0.224 108.409 108.800 -0.279 0.000 2.408 159 G HA2 -0.215 3.756 3.960 0.019 0.000 0.217 159 G HA3 -0.215 3.756 3.960 0.019 0.000 0.217 159 G C 1.560 176.166 174.900 -0.490 0.000 1.150 159 G CA 0.282 45.230 45.100 -0.254 0.000 0.776 159 G HN 0.363 nan 8.290 nan 0.000 0.542 160 Q N 0.020 119.294 119.800 -0.876 0.000 2.119 160 Q HA 0.079 4.431 4.340 0.019 0.000 0.201 160 Q C 2.902 178.503 176.000 -0.664 0.000 0.972 160 Q CA 1.136 56.314 55.803 -1.040 0.000 0.847 160 Q CB -0.158 28.065 28.738 -0.859 0.000 0.903 160 Q HN 0.485 nan 8.270 nan 0.000 0.433 161 A N 0.424 123.014 122.820 -0.384 0.000 2.016 161 A HA -0.096 4.235 4.320 0.019 0.000 0.217 161 A C 1.942 179.415 177.584 -0.185 0.000 1.162 161 A CA 0.560 52.461 52.037 -0.227 0.000 0.662 161 A CB -0.321 18.588 19.000 -0.151 0.000 0.812 161 A HN 0.329 nan 8.150 nan 0.000 0.450 162 L N -0.017 121.089 121.223 -0.194 0.000 2.017 162 L HA -0.037 4.314 4.340 0.019 0.000 0.208 162 L C 2.614 179.415 176.870 -0.115 0.000 1.073 162 L CA 2.177 56.943 54.840 -0.124 0.000 0.745 162 L CB -0.860 41.137 42.059 -0.104 0.000 0.894 162 L HN 0.318 nan 8.230 nan 0.000 0.432 163 A N -0.602 122.101 122.820 -0.195 0.000 1.908 163 A HA -0.273 4.058 4.320 0.019 0.000 0.218 163 A C 2.458 179.966 177.584 -0.126 0.000 1.181 163 A CA 2.026 53.954 52.037 -0.182 0.000 0.627 163 A CB -0.687 18.115 19.000 -0.330 0.000 0.818 163 A HN 0.497 nan 8.150 nan 0.000 0.445 164 K N -0.492 119.781 120.400 -0.211 0.000 2.020 164 K HA -0.183 4.148 4.320 0.019 0.000 0.212 164 K C 2.252 178.912 176.600 0.101 0.000 1.050 164 K CA 1.844 58.187 56.287 0.093 0.000 0.929 164 K CB -0.187 32.372 32.500 0.097 0.000 0.714 164 K HN 0.446 nan 8.250 nan 0.000 0.443 165 R N -0.612 119.925 120.500 0.061 0.000 2.189 165 R HA -0.007 4.345 4.340 0.019 0.000 0.218 165 R C 2.126 178.559 176.300 0.221 0.000 1.074 165 R CA 0.853 57.030 56.100 0.129 0.000 0.991 165 R CB -0.009 30.347 30.300 0.093 0.000 0.883 165 R HN 0.215 nan 8.270 nan 0.000 0.457 166 A N 0.257 123.152 122.820 0.124 0.000 1.975 166 A HA -0.061 4.270 4.320 0.019 0.000 0.215 166 A C 1.873 179.564 177.584 0.177 0.000 1.170 166 A CA 0.611 52.718 52.037 0.118 0.000 0.656 166 A CB -0.005 19.004 19.000 0.014 0.000 0.821 166 A HN 0.114 nan 8.150 nan 0.000 0.449 167 Q N -0.269 119.629 119.800 0.163 0.000 2.364 167 Q HA -0.089 4.263 4.340 0.019 0.000 0.207 167 Q C 1.972 178.044 176.000 0.120 0.000 0.970 167 Q CA 1.104 56.999 55.803 0.153 0.000 0.888 167 Q CB -0.394 28.454 28.738 0.183 0.000 0.951 167 Q HN 0.667 nan 8.270 nan 0.000 0.469 168 G N -0.950 107.921 108.800 0.118 0.000 2.471 168 G HA2 -0.172 3.799 3.960 0.019 0.000 0.219 168 G HA3 -0.172 3.799 3.960 0.019 0.000 0.219 168 G C 0.730 175.546 174.900 -0.141 0.000 1.125 168 G CA 0.063 45.154 45.100 -0.014 0.000 0.775 168 G HN 0.246 nan 8.290 nan 0.000 0.548 169 F N 1.123 121.063 119.950 -0.018 0.000 2.692 169 F HA 0.226 4.764 4.527 0.019 0.000 0.303 169 F C 0.628 176.408 175.800 -0.033 0.000 1.114 169 F CA -0.671 57.306 58.000 -0.038 0.000 1.361 169 F CB 0.155 39.110 39.000 -0.075 0.000 1.063 169 F HN 0.038 nan 8.300 nan 0.000 0.550 170 D N 0.390 120.856 120.400 0.110 0.000 2.811 170 D HA -0.229 4.422 4.640 0.019 0.000 0.231 170 D C 0.296 176.644 176.300 0.079 0.000 1.157 170 D CA 0.686 54.734 54.000 0.080 0.000 0.716 170 D CB -1.124 39.707 40.800 0.052 0.000 1.077 170 D HN 0.297 nan 8.370 nan 0.000 0.428 171 M N 0.265 119.915 119.600 0.084 0.000 2.228 171 M HA 0.125 4.616 4.480 0.019 0.000 0.326 171 M C 0.611 176.956 176.300 0.074 0.000 1.122 171 M CA 0.174 55.500 55.300 0.044 0.000 1.161 171 M CB 0.725 33.316 32.600 -0.015 0.000 1.437 171 M HN -0.216 nan 8.290 nan 0.000 0.465 172 D N 2.530 122.978 120.400 0.080 0.000 2.274 172 D HA 0.419 5.070 4.640 0.019 0.000 0.239 172 D C -0.702 175.666 176.300 0.113 0.000 1.104 172 D CA -0.073 53.987 54.000 0.099 0.000 0.840 172 D CB 1.277 42.135 40.800 0.096 0.000 1.100 172 D HN 0.379 nan 8.370 nan 0.000 0.477 173 I N 2.456 123.104 120.570 0.130 0.000 2.312 173 I HA 0.130 4.311 4.170 0.019 0.000 0.290 173 I C -0.128 176.077 176.117 0.147 0.000 1.008 173 I CA -0.363 61.019 61.300 0.138 0.000 1.226 173 I CB 0.936 39.031 38.000 0.158 0.000 1.371 173 I HN 0.088 nan 8.210 nan 0.000 0.468 174 D N 5.458 125.941 120.400 0.137 0.000 2.340 174 D HA 0.563 5.215 4.640 0.019 0.000 0.240 174 D C -1.106 175.280 176.300 0.143 0.000 1.001 174 D CA -0.131 53.953 54.000 0.140 0.000 0.888 174 D CB 1.721 42.579 40.800 0.096 0.000 1.310 174 D HN 0.406 nan 8.370 nan 0.000 0.474 175 Y N -0.446 119.839 120.300 -0.024 0.000 2.615 175 Y HA 0.739 5.299 4.550 0.016 0.000 0.341 175 Y C -2.128 173.820 175.900 0.079 0.000 1.089 175 Y CA -1.615 56.466 58.100 -0.031 0.000 1.049 175 Y CB 1.207 39.483 38.460 -0.307 0.000 1.296 175 Y HN 0.331 nan 8.280 nan 0.000 0.470 176 F N 2.708 122.747 119.950 0.147 0.000 2.547 176 F HA 0.685 5.220 4.527 0.014 0.000 0.316 176 F C -1.754 174.335 175.800 0.482 0.000 1.121 176 F CA -0.644 57.401 58.000 0.075 0.000 0.911 176 F CB 1.666 40.628 39.000 -0.063 0.000 1.179 176 F HN 0.768 nan 8.300 nan 0.000 0.443 177 D N 2.212 122.412 120.400 -0.332 0.000 2.661 177 D HA 0.214 4.865 4.640 0.019 0.000 0.228 177 D C 0.501 176.490 176.300 -0.519 0.000 1.210 177 D CA -0.040 53.773 54.000 -0.312 0.000 0.826 177 D CB 2.503 43.439 40.800 0.228 0.000 1.542 177 D HN 0.595 nan 8.370 nan 0.000 0.447 178 T N -1.104 113.195 114.554 -0.426 0.000 3.072 178 T HA -0.013 4.348 4.350 0.019 0.000 0.266 178 T C 0.508 175.014 174.700 -0.323 0.000 1.127 178 T CA 0.925 62.844 62.100 -0.301 0.000 1.107 178 T CB -0.387 68.329 68.868 -0.253 0.000 0.910 178 T HN 0.338 nan 8.240 nan 0.000 0.513 179 H N 1.277 120.360 119.070 0.023 0.000 2.638 179 H HA 0.574 5.142 4.556 0.020 0.000 0.303 179 H C -0.040 175.362 175.328 0.125 0.000 1.034 179 H CA -0.982 55.098 56.048 0.053 0.000 1.225 179 H CB 0.873 30.656 29.762 0.034 0.000 1.394 179 H HN 0.153 nan 8.280 nan 0.000 0.477 180 R N 2.780 123.362 120.500 0.136 0.000 2.298 180 R HA 0.518 4.869 4.340 0.019 0.000 0.310 180 R C -0.361 176.016 176.300 0.129 0.000 1.068 180 R CA -0.400 55.735 56.100 0.058 0.000 0.957 180 R CB 0.444 30.464 30.300 -0.467 0.000 1.003 180 R HN 0.672 nan 8.270 nan 0.000 0.454 181 A N 3.628 126.608 122.820 0.267 0.000 2.327 181 A HA 0.302 4.633 4.320 0.019 0.000 0.255 181 A C -0.263 177.401 177.584 0.134 0.000 1.099 181 A CA -0.355 51.805 52.037 0.204 0.000 0.801 181 A CB 0.235 19.409 19.000 0.290 0.000 1.062 181 A HN 0.911 nan 8.150 nan 0.000 0.496 182 S N 0.546 116.304 115.700 0.097 0.000 2.563 182 S HA 0.115 4.596 4.470 0.019 0.000 0.284 182 S C 1.525 176.170 174.600 0.076 0.000 1.331 182 S CA 0.040 58.277 58.200 0.062 0.000 1.047 182 S CB 0.932 64.156 63.200 0.040 0.000 0.859 182 S HN 0.733 nan 8.310 nan 0.000 0.514 183 S N 2.705 118.433 115.700 0.047 0.000 2.383 183 S HA -0.142 4.339 4.470 0.019 0.000 0.229 183 S C 2.023 176.647 174.600 0.040 0.000 1.030 183 S CA 1.431 59.659 58.200 0.046 0.000 1.002 183 S CB -0.542 62.672 63.200 0.024 0.000 0.829 183 S HN 0.774 nan 8.310 nan 0.000 0.467 184 S N 1.448 117.162 115.700 0.023 0.000 2.440 184 S HA -0.146 4.335 4.470 0.019 0.000 0.240 184 S C 1.471 176.066 174.600 -0.009 0.000 1.014 184 S CA 1.267 59.469 58.200 0.003 0.000 0.980 184 S CB -0.254 62.944 63.200 -0.002 0.000 0.775 184 S HN 0.529 nan 8.310 nan 0.000 0.499 185 D N 0.707 121.127 120.400 0.034 0.000 2.490 185 D HA 0.033 4.685 4.640 0.019 0.000 0.244 185 D C 1.796 178.168 176.300 0.120 0.000 0.979 185 D CA 0.421 54.456 54.000 0.058 0.000 0.924 185 D CB 0.152 41.031 40.800 0.132 0.000 1.075 185 D HN 0.363 nan 8.370 nan 0.000 0.488 186 E N 0.790 121.108 120.200 0.196 0.000 2.118 186 E HA -0.167 4.194 4.350 0.019 0.000 0.195 186 E C 2.033 178.714 176.600 0.135 0.000 0.992 186 E CA 0.912 57.463 56.400 0.252 0.000 0.804 186 E CB 0.039 29.891 29.700 0.254 0.000 0.741 186 E HN 0.200 nan 8.360 nan 0.000 0.458 187 A N 0.834 123.683 122.820 0.049 0.000 1.877 187 A HA -0.198 4.133 4.320 0.019 0.000 0.216 187 A C 2.316 179.842 177.584 -0.095 0.000 1.186 187 A CA 1.537 53.572 52.037 -0.003 0.000 0.620 187 A CB -0.679 18.315 19.000 -0.010 0.000 0.822 187 A HN 0.151 nan 8.150 nan 0.000 0.443 188 S N -1.748 113.814 115.700 -0.231 0.000 2.413 188 S HA -0.216 4.265 4.470 0.019 0.000 0.237 188 S C 1.221 175.441 174.600 -0.632 0.000 1.044 188 S CA 2.053 59.950 58.200 -0.504 0.000 1.024 188 S CB -0.402 62.320 63.200 -0.796 0.000 0.829 188 S HN 0.709 nan 8.310 nan 0.000 0.475 189 Y N -0.577 119.796 120.300 0.123 0.000 2.500 189 Y HA 0.429 4.990 4.550 0.017 0.000 0.246 189 Y C 0.738 176.709 175.900 0.118 0.000 1.146 189 Y CA -0.625 57.556 58.100 0.134 0.000 1.230 189 Y CB -0.193 38.393 38.460 0.210 0.000 1.214 189 Y HN 0.016 nan 8.280 nan 0.000 0.526 190 Q N 0.094 119.979 119.800 0.142 0.000 2.457 190 Q HA -0.197 4.154 4.340 0.019 0.000 0.283 190 Q C 0.143 176.251 176.000 0.179 0.000 1.234 190 Q CA 0.753 56.636 55.803 0.134 0.000 0.877 190 Q CB -1.413 27.389 28.738 0.107 0.000 1.250 190 Q HN 0.468 nan 8.270 nan 0.000 0.481 191 A N 0.018 122.983 122.820 0.241 0.000 2.409 191 A HA 0.471 4.802 4.320 0.019 0.000 0.262 191 A C 0.377 178.101 177.584 0.232 0.000 1.113 191 A CA 0.133 52.315 52.037 0.242 0.000 0.790 191 A CB 0.596 19.717 19.000 0.202 0.000 1.046 191 A HN 0.201 nan 8.150 nan 0.000 0.496 192 T N 3.574 118.240 114.554 0.188 0.000 2.729 192 T HA 0.319 4.680 4.350 0.019 0.000 0.296 192 T C -0.200 174.532 174.700 0.053 0.000 0.928 192 T CA 0.169 62.349 62.100 0.132 0.000 1.045 192 T CB -0.194 68.746 68.868 0.120 0.000 0.902 192 T HN 0.429 nan 8.240 nan 0.000 0.500 193 F N 4.615 124.440 119.950 -0.208 0.000 2.443 193 F HA 0.228 4.764 4.527 0.015 0.000 0.353 193 F C 0.507 176.144 175.800 -0.272 0.000 1.101 193 F CA -0.407 57.270 58.000 -0.540 0.000 1.226 193 F CB 0.395 39.164 39.000 -0.385 0.000 1.140 193 F HN 0.552 nan 8.300 nan 0.000 0.557 194 H N 4.427 122.728 119.070 -1.282 0.000 2.489 194 H HA 0.150 4.716 4.556 0.017 0.000 0.343 194 H C -0.280 174.282 175.328 -1.276 0.000 1.086 194 H CA -0.369 55.138 56.048 -0.902 0.000 1.198 194 H CB 1.542 31.024 29.762 -0.467 0.000 1.490 194 H HN 0.639 nan 8.280 nan 0.000 0.504 195 D N 0.860 120.903 120.400 -0.595 0.000 2.352 195 D HA 0.044 4.695 4.640 0.019 0.000 0.236 195 D C 0.210 176.459 176.300 -0.086 0.000 1.148 195 D CA -0.182 53.749 54.000 -0.115 0.000 0.844 195 D CB 0.476 41.391 40.800 0.192 0.000 0.933 195 D HN 0.216 nan 8.370 nan 0.000 0.507 196 S N -0.881 114.575 115.700 -0.406 0.000 2.543 196 S HA 0.239 4.721 4.470 0.019 0.000 0.274 196 S C -0.099 173.856 174.600 -1.074 0.000 1.149 196 S CA -0.923 56.853 58.200 -0.707 0.000 0.866 196 S CB 1.023 64.018 63.200 -0.340 0.000 1.111 196 S HN 0.043 nan 8.310 nan 0.000 0.457 197 L N 2.731 123.191 121.223 -1.273 0.000 2.109 197 L HA 0.192 4.543 4.340 0.019 0.000 0.207 197 L C 1.824 178.411 176.870 -0.472 0.000 1.086 197 L CA 2.045 56.345 54.840 -0.900 0.000 0.760 197 L CB -0.564 41.043 42.059 -0.754 0.000 0.910 197 L HN 0.829 nan 8.230 nan 0.000 0.437 198 D N -1.211 118.964 120.400 -0.376 0.000 2.144 198 D HA -0.195 4.456 4.640 0.019 0.000 0.199 198 D C 2.230 178.410 176.300 -0.201 0.000 0.984 198 D CA 1.477 55.333 54.000 -0.241 0.000 0.834 198 D CB 0.075 40.764 40.800 -0.186 0.000 0.955 198 D HN 0.393 nan 8.370 nan 0.000 0.465 199 S N 0.111 115.695 115.700 -0.193 0.000 2.399 199 S HA -0.128 4.353 4.470 0.019 0.000 0.231 199 S C 1.884 176.431 174.600 -0.087 0.000 1.022 199 S CA 0.510 58.679 58.200 -0.050 0.000 0.983 199 S CB -0.056 63.166 63.200 0.037 0.000 0.803 199 S HN 0.157 nan 8.310 nan 0.000 0.480 200 L N 1.030 122.064 121.223 -0.315 0.000 2.127 200 L HA 0.271 4.622 4.340 0.019 0.000 0.203 200 L C 2.055 178.741 176.870 -0.307 0.000 1.080 200 L CA 1.255 55.789 54.840 -0.511 0.000 0.768 200 L CB -0.379 41.472 42.059 -0.346 0.000 0.924 200 L HN 0.318 nan 8.230 nan 0.000 0.444 201 L N -1.188 119.858 121.223 -0.296 0.000 2.127 201 L HA -0.217 4.134 4.340 0.019 0.000 0.211 201 L C 2.639 179.378 176.870 -0.218 0.000 1.089 201 L CA 1.229 55.862 54.840 -0.346 0.000 0.757 201 L CB -0.795 41.060 42.059 -0.339 0.000 0.899 201 L HN 0.258 nan 8.230 nan 0.000 0.434 202 S N -0.189 115.412 115.700 -0.166 0.000 2.365 202 S HA -0.162 4.320 4.470 0.019 0.000 0.225 202 S C 1.702 176.261 174.600 -0.068 0.000 1.039 202 S CA 1.735 59.875 58.200 -0.101 0.000 1.033 202 S CB -0.138 63.022 63.200 -0.066 0.000 0.887 202 S HN 0.422 nan 8.310 nan 0.000 0.447 203 V N -1.022 118.852 119.914 -0.066 0.000 3.647 203 V HA 0.387 4.518 4.120 0.019 0.000 0.279 203 V C 0.267 176.362 176.094 0.002 0.000 1.314 203 V CA -0.014 62.277 62.300 -0.015 0.000 1.125 203 V CB 0.294 32.130 31.823 0.022 0.000 0.907 203 V HN 0.195 nan 8.190 nan 0.000 0.434 204 S N 1.964 117.652 115.700 -0.020 0.000 2.642 204 S HA 0.316 4.797 4.470 0.019 0.000 0.309 204 S C 0.973 175.597 174.600 0.040 0.000 1.125 204 S CA -0.283 57.952 58.200 0.058 0.000 1.055 204 S CB 0.961 64.221 63.200 0.100 0.000 1.157 204 S HN 0.715 nan 8.310 nan 0.000 0.513 205 Q N 1.444 121.275 119.800 0.052 0.000 2.123 205 Q HA 0.037 4.389 4.340 0.019 0.000 0.199 205 Q C -0.483 175.323 176.000 -0.323 0.000 0.966 205 Q CA 0.989 56.744 55.803 -0.079 0.000 0.845 205 Q CB 0.029 28.774 28.738 0.011 0.000 0.907 205 Q HN 0.564 nan 8.270 nan 0.000 0.439 206 F N 0.055 120.052 119.950 0.079 0.000 2.458 206 F HA 0.397 4.935 4.527 0.018 0.000 0.336 206 F C -0.620 175.290 175.800 0.182 0.000 1.114 206 F CA -1.231 56.822 58.000 0.088 0.000 0.987 206 F CB 1.247 40.264 39.000 0.028 0.000 1.130 206 F HN -0.117 nan 8.300 nan 0.000 0.458 207 F N 2.658 122.659 119.950 0.086 0.000 2.507 207 F HA 0.531 5.068 4.527 0.017 0.000 0.328 207 F C -0.463 175.364 175.800 0.044 0.000 1.136 207 F CA -0.905 57.134 58.000 0.066 0.000 0.930 207 F CB 1.619 40.639 39.000 0.034 0.000 1.166 207 F HN 0.261 nan 8.300 nan 0.000 0.436 208 S N 6.930 122.311 115.700 -0.532 0.000 2.530 208 S HA 0.602 5.083 4.470 0.019 0.000 0.322 208 S C -0.825 173.418 174.600 -0.595 0.000 1.085 208 S CA -0.640 57.306 58.200 -0.423 0.000 1.096 208 S CB 0.284 63.376 63.200 -0.181 0.000 0.988 208 S HN 0.593 nan 8.310 nan 0.000 0.466 209 L N 5.475 126.406 121.223 -0.487 0.000 2.342 209 L HA 0.402 4.753 4.340 0.019 0.000 0.285 209 L C 0.219 176.954 176.870 -0.226 0.000 1.095 209 L CA -0.236 54.432 54.840 -0.288 0.000 0.843 209 L CB 0.061 42.014 42.059 -0.178 0.000 1.201 209 L HN 0.652 nan 8.230 nan 0.000 0.445 210 N N 2.085 120.651 118.700 -0.224 0.000 2.433 210 N HA 0.291 5.042 4.740 0.019 0.000 0.270 210 N C -0.043 175.311 175.510 -0.261 0.000 1.354 210 N CA -0.214 52.715 53.050 -0.202 0.000 0.889 210 N CB 1.137 39.534 38.487 -0.150 0.000 1.285 210 N HN 0.663 nan 8.380 nan 0.000 0.503 211 A N 1.034 123.628 122.820 -0.377 0.000 2.286 211 A HA 0.617 4.949 4.320 0.019 0.000 0.286 211 A C -2.276 175.130 177.584 -0.296 0.000 1.097 211 A CA -1.092 50.613 52.037 -0.553 0.000 0.821 211 A CB 0.069 18.421 19.000 -1.080 0.000 1.076 211 A HN 0.009 nan 8.150 nan 0.000 0.490 212 P HA 0.280 nan 4.420 nan 0.000 0.281 212 P C -0.363 176.873 177.300 -0.106 0.000 1.252 212 P CA -0.159 62.860 63.100 -0.135 0.000 0.778 212 P CB 1.157 32.805 31.700 -0.087 0.000 0.895 213 S N 1.844 117.493 115.700 -0.085 0.000 2.549 213 S HA 0.385 4.867 4.470 0.019 0.000 0.279 213 S C -0.034 174.538 174.600 -0.048 0.000 1.321 213 S CA 0.441 58.604 58.200 -0.063 0.000 1.054 213 S CB -0.353 62.801 63.200 -0.075 0.000 0.899 213 S HN 0.442 nan 8.310 nan 0.000 0.497 214 T N 5.242 119.776 114.554 -0.032 0.000 2.894 214 T HA 0.401 4.762 4.350 0.019 0.000 0.309 214 T C -2.086 172.603 174.700 -0.017 0.000 1.208 214 T CA -1.111 60.980 62.100 -0.015 0.000 1.016 214 T CB 1.738 70.607 68.868 0.003 0.000 1.192 214 T HN 0.200 nan 8.240 nan 0.000 0.491 215 P HA -0.057 nan 4.420 nan 0.000 0.216 215 P C 0.901 178.206 177.300 0.008 0.000 1.150 215 P CA 1.095 64.189 63.100 -0.010 0.000 0.837 215 P CB 0.310 32.014 31.700 0.006 0.000 0.786 216 E N -1.514 118.701 120.200 0.024 0.000 2.274 216 E HA -0.081 4.280 4.350 0.019 0.000 0.194 216 E C 1.618 178.257 176.600 0.065 0.000 0.996 216 E CA 1.492 57.918 56.400 0.043 0.000 0.840 216 E CB -0.866 28.858 29.700 0.040 0.000 0.772 216 E HN 0.379 nan 8.360 nan 0.000 0.491 217 T N -2.536 112.052 114.554 0.056 0.000 3.069 217 T HA 0.186 4.548 4.350 0.019 0.000 0.252 217 T C 0.900 175.708 174.700 0.180 0.000 1.053 217 T CA -0.495 61.668 62.100 0.104 0.000 0.964 217 T CB 0.143 69.030 68.868 0.031 0.000 1.005 217 T HN -0.136 nan 8.240 nan 0.000 0.532 218 R N 0.911 121.424 120.500 0.021 0.000 2.522 218 R HA 0.111 4.463 4.340 0.019 0.000 0.284 218 R C -0.383 175.840 176.300 -0.129 0.000 1.032 218 R CA -0.070 55.911 56.100 -0.198 0.000 1.049 218 R CB -0.254 29.831 30.300 -0.358 0.000 0.956 218 R HN 0.365 nan 8.270 nan 0.000 0.422 219 Y N 2.178 122.578 120.300 0.167 0.000 4.324 219 Y HA -0.317 4.245 4.550 0.021 0.000 0.224 219 Y C 0.759 176.733 175.900 0.123 0.000 1.113 219 Y CA 0.845 59.010 58.100 0.107 0.000 1.887 219 Y CB -2.936 35.563 38.460 0.065 0.000 1.602 219 Y HN 0.753 nan 8.280 nan 0.000 0.654 220 F N -1.945 118.125 119.950 0.200 0.000 2.293 220 F HA 0.065 4.607 4.527 0.025 0.000 0.300 220 F C 0.894 176.803 175.800 0.182 0.000 1.086 220 F CA 0.173 58.279 58.000 0.177 0.000 1.375 220 F CB -0.468 38.649 39.000 0.195 0.000 1.045 220 F HN -0.017 nan 8.300 nan 0.000 0.516 221 F N 4.554 123.922 119.950 -0.969 0.000 2.509 221 F HA 0.267 4.804 4.527 0.017 0.000 0.350 221 F C 0.105 175.755 175.800 -0.251 0.000 1.220 221 F CA -1.121 56.420 58.000 -0.765 0.000 1.151 221 F CB -0.758 37.800 39.000 -0.737 0.000 1.379 221 F HN 0.369 nan 8.300 nan 0.000 0.610 222 N N 1.955 120.319 118.700 -0.561 0.000 3.278 222 N HA 0.275 5.026 4.740 0.019 0.000 0.307 222 N C 0.521 175.806 175.510 -0.376 0.000 1.551 222 N CA -1.003 51.847 53.050 -0.333 0.000 0.794 222 N CB 1.079 39.485 38.487 -0.134 0.000 1.770 222 N HN 0.211 nan 8.380 nan 0.000 0.612 223 K N -0.301 119.966 120.400 -0.221 0.000 2.034 223 K HA -0.235 4.096 4.320 0.019 0.000 0.214 223 K C 1.922 178.405 176.600 -0.194 0.000 1.051 223 K CA 2.266 58.442 56.287 -0.185 0.000 0.931 223 K CB -0.640 31.790 32.500 -0.117 0.000 0.715 223 K HN 0.578 nan 8.250 nan 0.000 0.446 224 A N 0.128 122.852 122.820 -0.160 0.000 1.933 224 A HA -0.123 4.208 4.320 0.019 0.000 0.218 224 A C 2.162 179.643 177.584 -0.171 0.000 1.175 224 A CA 2.134 54.091 52.037 -0.133 0.000 0.628 224 A CB -0.857 18.091 19.000 -0.087 0.000 0.814 224 A HN 0.498 nan 8.150 nan 0.000 0.444 225 T N 0.040 114.449 114.554 -0.242 0.000 2.857 225 T HA -0.008 4.353 4.350 0.019 0.000 0.266 225 T C 1.751 176.220 174.700 -0.385 0.000 1.048 225 T CA 1.280 63.207 62.100 -0.288 0.000 1.139 225 T CB -0.336 68.343 68.868 -0.316 0.000 0.874 225 T HN 0.409 nan 8.240 nan 0.000 0.455 226 I N 0.862 121.137 120.570 -0.490 0.000 2.179 226 I HA -0.137 4.044 4.170 0.019 0.000 0.242 226 I C 2.216 178.216 176.117 -0.194 0.000 1.088 226 I CA 1.057 62.138 61.300 -0.366 0.000 1.357 226 I CB -0.181 37.626 38.000 -0.321 0.000 1.051 226 I HN -0.008 nan 8.210 nan 0.000 0.409 227 K N 0.423 120.721 120.400 -0.171 0.000 2.585 227 K HA 0.002 4.333 4.320 0.019 0.000 0.194 227 K C 1.764 178.295 176.600 -0.114 0.000 1.037 227 K CA 0.648 56.863 56.287 -0.120 0.000 0.964 227 K CB -0.198 32.240 32.500 -0.103 0.000 0.787 227 K HN 0.253 nan 8.250 nan 0.000 0.488 228 S N 0.197 115.814 115.700 -0.138 0.000 2.502 228 S HA 0.178 4.659 4.470 0.019 0.000 0.215 228 S C 0.810 175.328 174.600 -0.136 0.000 1.009 228 S CA -0.302 57.819 58.200 -0.132 0.000 0.908 228 S CB 0.361 63.472 63.200 -0.148 0.000 0.801 228 S HN 0.162 nan 8.310 nan 0.000 0.505 229 L N 3.552 124.690 121.223 -0.141 0.000 2.467 229 L HA 0.215 4.566 4.340 0.019 0.000 0.270 229 L C -2.068 174.750 176.870 -0.086 0.000 1.205 229 L CA -1.858 52.907 54.840 -0.124 0.000 0.828 229 L CB 0.105 42.114 42.059 -0.085 0.000 1.101 229 L HN 0.026 nan 8.230 nan 0.000 0.479 230 P HA -0.017 nan 4.420 nan 0.000 0.269 230 P C -0.916 176.351 177.300 -0.055 0.000 1.209 230 P CA -0.343 62.723 63.100 -0.056 0.000 0.776 230 P CB 0.425 32.098 31.700 -0.045 0.000 0.876 231 Q N 0.917 120.689 119.800 -0.047 0.000 2.333 231 Q HA 0.096 4.447 4.340 0.019 0.000 0.299 231 Q C 1.462 177.433 176.000 -0.049 0.000 1.067 231 Q CA 1.606 57.383 55.803 -0.043 0.000 0.943 231 Q CB -0.233 28.484 28.738 -0.034 0.000 1.233 231 Q HN 0.913 nan 8.270 nan 0.000 0.401 232 G N 1.295 110.069 108.800 -0.044 0.000 2.225 232 G HA2 -0.296 3.675 3.960 0.019 0.000 0.267 232 G HA3 -0.296 3.675 3.960 0.019 0.000 0.267 232 G C 0.383 175.226 174.900 -0.096 0.000 1.024 232 G CA 0.344 45.413 45.100 -0.052 0.000 0.784 232 G HN 0.900 nan 8.290 nan 0.000 0.507 233 A N -0.820 121.945 122.820 -0.091 0.000 2.425 233 A HA 0.667 4.998 4.320 0.019 0.000 0.242 233 A C 0.494 177.996 177.584 -0.137 0.000 1.077 233 A CA 0.326 52.281 52.037 -0.136 0.000 0.781 233 A CB 0.450 19.414 19.000 -0.060 0.000 1.020 233 A HN 0.854 nan 8.150 nan 0.000 0.494 234 I N 1.355 121.772 120.570 -0.255 0.000 2.436 234 I HA 0.409 4.590 4.170 0.019 0.000 0.289 234 I C -0.577 175.510 176.117 -0.050 0.000 1.010 234 I CA -0.621 60.570 61.300 -0.183 0.000 1.098 234 I CB 1.889 39.677 38.000 -0.354 0.000 1.266 234 I HN 0.438 nan 8.210 nan 0.000 0.434 235 V N 8.209 128.127 119.914 0.008 0.000 2.495 235 V HA 0.694 4.826 4.120 0.019 0.000 0.298 235 V C -0.647 175.426 176.094 -0.034 0.000 1.031 235 V CA -0.385 61.932 62.300 0.028 0.000 0.871 235 V CB 2.043 33.865 31.823 -0.000 0.000 0.988 235 V HN 0.485 nan 8.190 nan 0.000 0.432 236 V N 3.893 123.784 119.914 -0.039 0.000 2.815 236 V HA 0.784 4.915 4.120 0.019 0.000 0.314 236 V C -0.758 175.309 176.094 -0.046 0.000 1.064 236 V CA -0.665 61.617 62.300 -0.030 0.000 0.952 236 V CB 1.994 33.782 31.823 -0.058 0.000 1.020 236 V HN 0.955 nan 8.190 nan 0.000 0.439 237 N N 1.642 120.347 118.700 0.008 0.000 2.480 237 N HA 0.512 5.263 4.740 0.019 0.000 0.289 237 N C 0.013 175.371 175.510 -0.253 0.000 1.073 237 N CA 0.248 53.180 53.050 -0.197 0.000 0.885 237 N CB 2.280 40.507 38.487 -0.435 0.000 1.421 237 N HN 1.042 nan 8.380 nan 0.000 0.503 238 T N -0.102 114.313 114.554 -0.233 0.000 3.091 238 T HA 0.460 4.821 4.350 0.019 0.000 0.277 238 T C 0.948 175.517 174.700 -0.218 0.000 0.996 238 T CA 0.356 62.322 62.100 -0.224 0.000 0.897 238 T CB 0.384 69.164 68.868 -0.147 0.000 1.109 238 T HN 0.307 nan 8.240 nan 0.000 0.534 239 A N 1.863 124.547 122.820 -0.227 0.000 1.972 239 A HA 0.615 4.946 4.320 0.019 0.000 0.219 239 A C 0.995 178.468 177.584 -0.186 0.000 1.467 239 A CA 0.023 51.950 52.037 -0.183 0.000 0.631 239 A CB 0.387 19.283 19.000 -0.173 0.000 1.143 239 A HN 0.294 nan 8.150 nan 0.000 0.502 240 R N -1.324 119.055 120.500 -0.202 0.000 2.508 240 R HA 0.304 4.655 4.340 0.019 0.000 0.283 240 R C 0.623 176.804 176.300 -0.200 0.000 1.120 240 R CA 0.381 56.381 56.100 -0.166 0.000 0.958 240 R CB 1.520 31.751 30.300 -0.115 0.000 1.215 240 R HN 0.458 nan 8.270 nan 0.000 0.427 241 G N 1.530 110.208 108.800 -0.203 0.000 2.498 241 G HA2 -0.232 3.739 3.960 0.019 0.000 0.219 241 G HA3 -0.232 3.739 3.960 0.019 0.000 0.219 241 G C 0.722 175.574 174.900 -0.080 0.000 1.119 241 G CA 0.884 45.856 45.100 -0.213 0.000 0.766 241 G HN 0.660 nan 8.290 nan 0.000 0.552 242 D N 0.220 120.592 120.400 -0.047 0.000 2.328 242 D HA 0.039 4.690 4.640 0.019 0.000 0.221 242 D C 1.922 178.152 176.300 -0.117 0.000 1.072 242 D CA -0.280 53.703 54.000 -0.028 0.000 0.850 242 D CB -0.347 40.382 40.800 -0.120 0.000 0.922 242 D HN 0.341 nan 8.370 nan 0.000 0.516 243 L N -0.045 121.163 121.223 -0.025 0.000 2.552 243 L HA 0.142 4.493 4.340 0.019 0.000 0.227 243 L C 0.326 177.248 176.870 0.087 0.000 1.146 243 L CA 0.176 55.084 54.840 0.114 0.000 0.858 243 L CB 0.336 42.500 42.059 0.175 0.000 0.969 243 L HN -0.093 nan 8.230 nan 0.000 0.451 244 V N -0.520 119.437 119.914 0.072 0.000 2.604 244 V HA 0.226 4.357 4.120 0.019 0.000 0.305 244 V C -0.666 175.561 176.094 0.221 0.000 1.043 244 V CA -0.815 61.540 62.300 0.092 0.000 0.888 244 V CB 2.417 34.164 31.823 -0.127 0.000 0.995 244 V HN -0.085 nan 8.190 nan 0.000 0.429 245 D N 3.373 123.879 120.400 0.178 0.000 2.411 245 D HA 0.221 4.872 4.640 0.019 0.000 0.225 245 D C 1.098 177.432 176.300 0.056 0.000 1.156 245 D CA 0.222 54.262 54.000 0.066 0.000 0.874 245 D CB 0.500 41.299 40.800 -0.002 0.000 1.034 245 D HN 0.586 nan 8.370 nan 0.000 0.502 246 N N 2.334 121.072 118.700 0.064 0.000 2.060 246 N HA -0.199 4.552 4.740 0.019 0.000 0.195 246 N C 1.085 176.600 175.510 0.008 0.000 1.028 246 N CA 0.839 53.956 53.050 0.112 0.000 0.861 246 N CB 0.244 38.785 38.487 0.089 0.000 1.029 246 N HN 0.462 nan 8.380 nan 0.000 0.428 247 E N 0.962 121.132 120.200 -0.051 0.000 2.130 247 E HA -0.157 4.204 4.350 0.019 0.000 0.196 247 E C 2.073 178.643 176.600 -0.050 0.000 0.998 247 E CA 0.851 57.208 56.400 -0.072 0.000 0.806 247 E CB -0.220 29.431 29.700 -0.080 0.000 0.738 247 E HN 0.507 nan 8.360 nan 0.000 0.459 248 L N -0.051 121.153 121.223 -0.032 0.000 2.209 248 L HA -0.034 4.317 4.340 0.019 0.000 0.207 248 L C 2.448 179.320 176.870 0.003 0.000 1.094 248 L CA 0.309 55.125 54.840 -0.039 0.000 0.790 248 L CB -0.316 41.697 42.059 -0.077 0.000 0.932 248 L HN -0.035 nan 8.230 nan 0.000 0.447 249 V N -0.280 119.688 119.914 0.091 0.000 2.307 249 V HA -0.215 3.916 4.120 0.019 0.000 0.245 249 V C 2.501 178.672 176.094 0.128 0.000 1.045 249 V CA 1.378 63.802 62.300 0.206 0.000 1.024 249 V CB -0.242 31.846 31.823 0.442 0.000 0.651 249 V HN 0.170 nan 8.190 nan 0.000 0.449 250 V N 0.456 120.395 119.914 0.042 0.000 2.469 250 V HA -0.253 3.878 4.120 0.019 0.000 0.251 250 V C 2.650 178.720 176.094 -0.040 0.000 1.064 250 V CA 1.981 64.247 62.300 -0.057 0.000 1.066 250 V CB -1.068 30.634 31.823 -0.202 0.000 0.667 250 V HN 0.563 nan 8.190 nan 0.000 0.461 251 A N -0.440 122.359 122.820 -0.034 0.000 1.968 251 A HA 0.082 4.413 4.320 0.019 0.000 0.217 251 A C 2.305 179.872 177.584 -0.028 0.000 1.169 251 A CA 1.697 53.711 52.037 -0.037 0.000 0.638 251 A CB -0.409 18.565 19.000 -0.043 0.000 0.812 251 A HN 0.549 nan 8.150 nan 0.000 0.446 252 A N -0.593 122.219 122.820 -0.013 0.000 1.984 252 A HA 0.261 4.592 4.320 0.019 0.000 0.214 252 A C 2.017 179.596 177.584 -0.008 0.000 1.173 252 A CA 0.679 52.709 52.037 -0.012 0.000 0.673 252 A CB -0.382 18.614 19.000 -0.006 0.000 0.830 252 A HN 0.402 nan 8.150 nan 0.000 0.453 253 L N -0.312 120.910 121.223 -0.001 0.000 2.083 253 L HA -0.202 4.149 4.340 0.019 0.000 0.209 253 L C 2.548 179.396 176.870 -0.037 0.000 1.083 253 L CA 1.529 56.354 54.840 -0.025 0.000 0.752 253 L CB -0.505 41.536 42.059 -0.030 0.000 0.899 253 L HN 0.483 nan 8.230 nan 0.000 0.433 254 E N 0.124 120.304 120.200 -0.034 0.000 2.046 254 E HA -0.166 4.196 4.350 0.019 0.000 0.190 254 E C 2.226 178.808 176.600 -0.029 0.000 0.982 254 E CA 1.116 57.495 56.400 -0.035 0.000 0.800 254 E CB -0.123 29.555 29.700 -0.037 0.000 0.756 254 E HN 0.469 nan 8.360 nan 0.000 0.449 255 A N 0.400 123.203 122.820 -0.028 0.000 2.172 255 A HA 0.069 4.401 4.320 0.019 0.000 0.216 255 A C 1.910 179.480 177.584 -0.023 0.000 1.154 255 A CA 1.193 53.214 52.037 -0.026 0.000 0.701 255 A CB -0.544 18.439 19.000 -0.028 0.000 0.789 255 A HN 0.390 nan 8.150 nan 0.000 0.465 256 G N -0.936 107.850 108.800 -0.022 0.000 2.162 256 G HA2 -0.368 3.603 3.960 0.019 0.000 0.260 256 G HA3 -0.368 3.603 3.960 0.019 0.000 0.260 256 G C 1.051 175.940 174.900 -0.018 0.000 0.976 256 G CA 1.061 46.151 45.100 -0.018 0.000 0.655 256 G HN 0.624 nan 8.290 nan 0.000 0.533 257 R N -0.162 120.326 120.500 -0.021 0.000 2.127 257 R HA 0.184 4.535 4.340 0.019 0.000 0.238 257 R C 1.069 177.359 176.300 -0.016 0.000 1.134 257 R CA 1.345 57.430 56.100 -0.024 0.000 0.975 257 R CB -0.233 30.048 30.300 -0.032 0.000 0.865 257 R HN 0.507 nan 8.270 nan 0.000 0.447 258 L N -0.819 120.402 121.223 -0.003 0.000 2.346 258 L HA 0.454 4.806 4.340 0.019 0.000 0.276 258 L C 0.782 177.653 176.870 0.001 0.000 1.006 258 L CA -0.372 54.474 54.840 0.010 0.000 0.817 258 L CB 1.996 44.085 42.059 0.050 0.000 1.272 258 L HN 0.071 nan 8.230 nan 0.000 0.421 259 A N 3.183 126.005 122.820 0.004 0.000 1.855 259 A HA 0.039 4.370 4.320 0.019 0.000 0.213 259 A C 0.093 177.752 177.584 0.123 0.000 1.195 259 A CA 1.365 53.429 52.037 0.045 0.000 0.610 259 A CB 0.060 19.071 19.000 0.019 0.000 0.837 259 A HN 0.585 nan 8.150 nan 0.000 0.444 260 Y N -3.149 117.093 120.300 -0.097 0.000 2.625 260 Y HA 0.560 5.121 4.550 0.018 0.000 0.338 260 Y C -0.607 175.195 175.900 -0.163 0.000 1.123 260 Y CA -0.502 57.532 58.100 -0.110 0.000 1.046 260 Y CB 1.849 40.250 38.460 -0.099 0.000 1.299 260 Y HN 0.283 nan 8.280 nan 0.000 0.464 261 A N 0.979 123.712 122.820 -0.144 0.000 2.398 261 A HA 0.723 5.054 4.320 0.019 0.000 0.301 261 A C -0.965 176.352 177.584 -0.445 0.000 1.041 261 A CA -0.212 51.552 52.037 -0.456 0.000 0.711 261 A CB 0.973 19.448 19.000 -0.874 0.000 1.240 261 A HN 1.010 nan 8.150 nan 0.000 0.420 262 G N 1.422 109.978 108.800 -0.407 0.000 2.588 262 G HA2 0.594 4.565 3.960 0.019 0.000 0.312 262 G HA3 0.594 4.565 3.960 0.019 0.000 0.312 262 G C -1.257 173.460 174.900 -0.306 0.000 1.257 262 G CA -0.214 44.699 45.100 -0.311 0.000 0.994 262 G HN 0.314 nan 8.290 nan 0.000 0.498 263 F N 1.233 120.921 119.950 -0.436 0.000 2.482 263 F HA 0.401 4.940 4.527 0.019 0.000 0.331 263 F C 0.565 175.958 175.800 -0.678 0.000 1.115 263 F CA -1.883 55.730 58.000 -0.645 0.000 0.955 263 F CB 2.633 41.064 39.000 -0.948 0.000 1.136 263 F HN 0.491 nan 8.300 nan 0.000 0.452 264 D N 1.093 121.243 120.400 -0.417 0.000 2.392 264 D HA 0.142 4.793 4.640 0.019 0.000 0.206 264 D C -0.490 175.523 176.300 -0.479 0.000 1.046 264 D CA 0.789 54.609 54.000 -0.299 0.000 0.865 264 D CB 0.734 41.427 40.800 -0.180 0.000 0.969 264 D HN 0.150 nan 8.370 nan 0.000 0.509 265 V N -1.730 117.690 119.914 -0.824 0.000 2.841 265 V HA 0.701 4.833 4.120 0.019 0.000 0.310 265 V C -1.058 174.455 176.094 -0.969 0.000 1.090 265 V CA -1.023 60.823 62.300 -0.758 0.000 0.930 265 V CB 1.508 32.912 31.823 -0.698 0.000 1.014 265 V HN -0.140 nan 8.190 nan 0.000 0.425 266 F N 1.274 121.077 119.950 -0.244 0.000 2.588 266 F HA 0.865 5.404 4.527 0.020 0.000 0.314 266 F C 0.627 176.381 175.800 -0.076 0.000 1.069 266 F CA -0.713 57.179 58.000 -0.180 0.000 0.931 266 F CB 2.113 41.044 39.000 -0.114 0.000 1.260 266 F HN 0.865 nan 8.300 nan 0.000 0.465 267 A N 1.094 124.009 122.820 0.159 0.000 2.476 267 A HA 0.468 4.799 4.320 0.019 0.000 0.275 267 A C 0.997 178.674 177.584 0.155 0.000 1.133 267 A CA 0.704 52.832 52.037 0.151 0.000 0.797 267 A CB -1.095 18.016 19.000 0.186 0.000 1.081 267 A HN 1.740 nan 8.150 nan 0.000 0.510 268 G N 2.111 110.986 108.800 0.126 0.000 2.134 268 G HA2 -0.182 3.789 3.960 0.019 0.000 0.209 268 G HA3 -0.182 3.789 3.960 0.019 0.000 0.209 268 G C -0.112 174.849 174.900 0.102 0.000 0.993 268 G CA 0.034 45.197 45.100 0.105 0.000 0.669 268 G HN 1.148 nan 8.290 nan 0.000 0.519 269 E N 0.699 120.974 120.200 0.125 0.000 2.414 269 E HA 0.376 4.737 4.350 0.019 0.000 0.263 269 E C -1.256 175.399 176.600 0.092 0.000 1.000 269 E CA -0.754 55.720 56.400 0.123 0.000 0.914 269 E CB 1.004 30.819 29.700 0.192 0.000 0.948 269 E HN 0.256 nan 8.360 nan 0.000 0.444 270 P HA 0.060 nan 4.420 nan 0.000 0.262 270 P C -0.741 176.588 177.300 0.049 0.000 1.304 270 P CA -0.041 63.096 63.100 0.062 0.000 0.859 270 P CB 0.062 31.799 31.700 0.061 0.000 1.310 271 N N 1.542 120.277 118.700 0.060 0.000 3.298 271 N HA 0.187 4.938 4.740 0.019 0.000 0.292 271 N C 0.479 176.021 175.510 0.053 0.000 1.271 271 N CA -0.530 52.561 53.050 0.068 0.000 1.184 271 N CB -0.255 38.272 38.487 0.067 0.000 1.452 271 N HN 0.332 nan 8.380 nan 0.000 0.534 272 I N -2.329 118.235 120.570 -0.012 0.000 2.754 272 I HA 0.126 4.308 4.170 0.019 0.000 0.285 272 I C 0.720 176.824 176.117 -0.023 0.000 1.166 272 I CA -0.676 60.581 61.300 -0.073 0.000 1.417 272 I CB 0.604 38.303 38.000 -0.501 0.000 1.382 272 I HN 0.224 nan 8.210 nan 0.000 0.588 273 N N 4.561 123.294 118.700 0.055 0.000 2.217 273 N HA -0.124 4.627 4.740 0.019 0.000 0.268 273 N C 0.835 176.260 175.510 -0.142 0.000 1.290 273 N CA 0.520 53.549 53.050 -0.035 0.000 0.831 273 N CB 0.563 38.996 38.487 -0.089 0.000 1.057 273 N HN 0.726 nan 8.380 nan 0.000 0.481 274 E N 2.807 122.984 120.200 -0.039 0.000 2.265 274 E HA -0.138 4.223 4.350 0.019 0.000 0.196 274 E C 1.563 178.161 176.600 -0.004 0.000 0.996 274 E CA 0.917 57.373 56.400 0.093 0.000 0.832 274 E CB -0.146 29.634 29.700 0.133 0.000 0.756 274 E HN 0.810 nan 8.360 nan 0.000 0.491 275 G N 0.450 109.142 108.800 -0.178 0.000 2.450 275 G HA2 -0.265 3.706 3.960 0.019 0.000 0.220 275 G HA3 -0.265 3.706 3.960 0.019 0.000 0.220 275 G C 1.196 175.943 174.900 -0.255 0.000 1.130 275 G CA 0.547 45.508 45.100 -0.232 0.000 0.760 275 G HN 0.232 nan 8.290 nan 0.000 0.557 276 Y N -0.138 120.076 120.300 -0.144 0.000 2.224 276 Y HA -0.045 4.516 4.550 0.018 0.000 0.289 276 Y C 2.598 178.403 175.900 -0.157 0.000 1.146 276 Y CA 0.335 58.332 58.100 -0.171 0.000 1.182 276 Y CB -0.787 37.520 38.460 -0.255 0.000 0.983 276 Y HN 0.243 nan 8.280 nan 0.000 0.524 277 Y N 0.200 120.561 120.300 0.101 0.000 2.193 277 Y HA -0.244 4.318 4.550 0.019 0.000 0.285 277 Y C 1.778 177.699 175.900 0.035 0.000 1.166 277 Y CA 1.648 59.778 58.100 0.051 0.000 1.181 277 Y CB -0.441 38.028 38.460 0.015 0.000 0.976 277 Y HN 0.176 nan 8.280 nan 0.000 0.520 278 D N -0.993 119.506 120.400 0.164 0.000 2.398 278 D HA 0.109 4.760 4.640 0.019 0.000 0.210 278 D C 0.167 176.491 176.300 0.040 0.000 1.094 278 D CA 0.089 54.143 54.000 0.090 0.000 0.839 278 D CB 0.139 40.977 40.800 0.065 0.000 0.963 278 D HN 0.181 nan 8.370 nan 0.000 0.506 279 L N 3.442 124.681 121.223 0.028 0.000 2.500 279 L HA 0.044 4.395 4.340 0.019 0.000 0.272 279 L C -0.895 175.943 176.870 -0.053 0.000 1.149 279 L CA -0.761 54.068 54.840 -0.020 0.000 0.897 279 L CB 0.928 42.979 42.059 -0.014 0.000 1.178 279 L HN -0.164 nan 8.230 nan 0.000 0.473 280 P HA -0.092 nan 4.420 nan 0.000 0.222 280 P C 0.247 177.408 177.300 -0.232 0.000 1.153 280 P CA 0.750 63.801 63.100 -0.083 0.000 0.798 280 P CB 0.014 31.689 31.700 -0.042 0.000 0.796 281 N N 1.286 119.756 118.700 -0.383 0.000 3.091 281 N HA 0.045 4.796 4.740 0.019 0.000 0.301 281 N C -0.398 174.442 175.510 -1.117 0.000 1.325 281 N CA 0.097 52.560 53.050 -0.978 0.000 1.143 281 N CB -0.920 37.215 38.487 -0.588 0.000 1.450 281 N HN 0.113 nan 8.380 nan 0.000 0.542 282 T N -3.332 110.786 114.554 -0.726 0.000 2.916 282 T HA 0.544 4.905 4.350 0.019 0.000 0.305 282 T C -1.204 173.495 174.700 -0.002 0.000 1.119 282 T CA -0.872 61.008 62.100 -0.366 0.000 1.008 282 T CB 1.618 70.392 68.868 -0.156 0.000 1.129 282 T HN 0.055 nan 8.240 nan 0.000 0.480 283 F N 2.656 122.535 119.950 -0.118 0.000 2.499 283 F HA 0.736 5.274 4.527 0.019 0.000 0.333 283 F C -1.722 173.925 175.800 -0.256 0.000 1.138 283 F CA -2.063 55.887 58.000 -0.082 0.000 0.945 283 F CB 0.939 39.922 39.000 -0.028 0.000 1.181 283 F HN 0.618 nan 8.300 nan 0.000 0.435 284 L N 6.457 127.516 121.223 -0.273 0.000 2.410 284 L HA 0.527 4.878 4.340 0.019 0.000 0.270 284 L C -1.383 175.511 176.870 0.040 0.000 0.983 284 L CA -0.707 54.059 54.840 -0.123 0.000 0.822 284 L CB 2.070 44.202 42.059 0.122 0.000 1.285 284 L HN 0.305 nan 8.230 nan 0.000 0.409 285 F N 2.563 122.501 119.950 -0.019 0.000 2.522 285 F HA 0.492 5.030 4.527 0.018 0.000 0.324 285 F C -1.952 173.917 175.800 0.116 0.000 1.077 285 F CA -3.025 54.956 58.000 -0.031 0.000 0.944 285 F CB 1.350 40.276 39.000 -0.122 0.000 1.175 285 F HN 0.252 nan 8.300 nan 0.000 0.468 286 P HA 0.070 nan 4.420 nan 0.000 0.225 286 P C -0.353 177.090 177.300 0.238 0.000 1.813 286 P CA 0.252 63.482 63.100 0.215 0.000 1.013 286 P CB -0.714 31.055 31.700 0.116 0.000 1.961 287 H N 1.866 121.025 119.070 0.149 0.000 2.604 287 H HA -0.143 4.424 4.556 0.018 0.000 0.321 287 H C 0.504 175.838 175.328 0.010 0.000 1.132 287 H CA -0.241 55.842 56.048 0.058 0.000 1.129 287 H CB -0.831 28.946 29.762 0.025 0.000 1.526 287 H HN 0.419 nan 8.280 nan 0.000 0.415 288 I N -2.360 118.310 120.570 0.166 0.000 3.850 288 I HA 0.271 4.452 4.170 0.019 0.000 0.333 288 I C 1.933 178.075 176.117 0.041 0.000 1.511 288 I CA 0.217 61.543 61.300 0.043 0.000 1.199 288 I CB 0.192 38.138 38.000 -0.089 0.000 1.217 288 I HN 0.364 nan 8.210 nan 0.000 0.423 289 G N 2.447 111.314 108.800 0.111 0.000 2.529 289 G HA2 -0.341 3.630 3.960 0.019 0.000 0.219 289 G HA3 -0.341 3.630 3.960 0.019 0.000 0.219 289 G C 1.488 176.390 174.900 0.003 0.000 1.177 289 G CA 1.467 46.603 45.100 0.060 0.000 0.773 289 G HN 0.617 nan 8.290 nan 0.000 0.573 290 S N -0.519 115.168 115.700 -0.021 0.000 2.568 290 S HA 0.583 5.064 4.470 0.019 0.000 0.232 290 S C 1.381 175.943 174.600 -0.063 0.000 0.975 290 S CA 0.677 58.841 58.200 -0.059 0.000 0.949 290 S CB 0.627 63.768 63.200 -0.098 0.000 0.829 290 S HN 0.654 nan 8.310 nan 0.000 0.479 291 A N 1.457 124.245 122.820 -0.054 0.000 2.849 291 A HA 0.630 4.961 4.320 0.019 0.000 0.246 291 A C 0.735 178.288 177.584 -0.052 0.000 1.820 291 A CA 0.309 52.312 52.037 -0.056 0.000 1.512 291 A CB -1.417 17.544 19.000 -0.064 0.000 0.884 291 A HN 0.905 nan 8.150 nan 0.000 0.626 292 A N -0.542 122.250 122.820 -0.046 0.000 2.355 292 A HA 0.580 4.911 4.320 0.019 0.000 0.317 292 A C 1.099 178.663 177.584 -0.033 0.000 1.094 292 A CA 0.272 52.286 52.037 -0.038 0.000 0.764 292 A CB 0.743 19.722 19.000 -0.035 0.000 1.230 292 A HN 0.415 nan 8.150 nan 0.000 0.448 293 T N 0.667 115.206 114.554 -0.025 0.000 2.803 293 T HA -0.171 4.190 4.350 0.019 0.000 0.269 293 T C 1.672 176.355 174.700 -0.027 0.000 1.052 293 T CA 2.578 64.666 62.100 -0.020 0.000 1.136 293 T CB -0.207 68.653 68.868 -0.013 0.000 0.864 293 T HN 0.725 nan 8.240 nan 0.000 0.467 294 Q N 0.316 120.100 119.800 -0.026 0.000 2.172 294 Q HA 0.237 4.588 4.340 0.019 0.000 0.200 294 Q C 2.499 178.473 176.000 -0.044 0.000 0.964 294 Q CA 1.484 57.270 55.803 -0.027 0.000 0.855 294 Q CB -0.378 28.350 28.738 -0.016 0.000 0.918 294 Q HN 0.598 nan 8.270 nan 0.000 0.444 295 A N 0.577 123.367 122.820 -0.049 0.000 1.872 295 A HA -0.110 4.222 4.320 0.019 0.000 0.214 295 A C 1.865 179.398 177.584 -0.084 0.000 1.187 295 A CA 0.953 52.949 52.037 -0.069 0.000 0.614 295 A CB -0.183 18.774 19.000 -0.072 0.000 0.826 295 A HN 0.079 nan 8.150 nan 0.000 0.442 296 R N 0.356 120.823 120.500 -0.055 0.000 2.241 296 R HA -0.058 4.293 4.340 0.019 0.000 0.224 296 R C 1.461 177.776 176.300 0.026 0.000 1.101 296 R CA 1.241 57.341 56.100 0.001 0.000 0.995 296 R CB -0.431 29.898 30.300 0.049 0.000 0.870 296 R HN 0.738 nan 8.270 nan 0.000 0.463 297 E N -0.282 119.870 120.200 -0.080 0.000 2.166 297 E HA -0.068 4.293 4.350 0.019 0.000 0.192 297 E C 1.147 177.533 176.600 -0.356 0.000 0.967 297 E CA 0.193 56.449 56.400 -0.241 0.000 0.840 297 E CB 0.013 29.549 29.700 -0.275 0.000 0.795 297 E HN 0.131 nan 8.360 nan 0.000 0.470 298 D N 1.218 121.516 120.400 -0.169 0.000 2.104 298 D HA -0.151 4.500 4.640 0.019 0.000 0.194 298 D C 1.935 178.196 176.300 -0.065 0.000 0.994 298 D CA 1.308 55.267 54.000 -0.068 0.000 0.830 298 D CB 0.051 40.832 40.800 -0.032 0.000 0.959 298 D HN 0.055 nan 8.370 nan 0.000 0.452 299 M N -0.324 119.201 119.600 -0.125 0.000 2.149 299 M HA -0.154 4.338 4.480 0.019 0.000 0.261 299 M C 2.236 178.544 176.300 0.013 0.000 1.064 299 M CA 1.555 56.729 55.300 -0.210 0.000 1.102 299 M CB -0.161 32.110 32.600 -0.548 0.000 1.369 299 M HN 0.056 nan 8.290 nan 0.000 0.408 300 A N -0.638 122.302 122.820 0.200 0.000 1.898 300 A HA -0.135 4.196 4.320 0.019 0.000 0.214 300 A C 1.672 179.402 177.584 0.244 0.000 1.183 300 A CA 1.287 53.514 52.037 0.317 0.000 0.622 300 A CB -1.146 17.980 19.000 0.209 0.000 0.824 300 A HN 0.548 nan 8.150 nan 0.000 0.444 301 H N -0.661 118.491 119.070 0.138 0.000 2.421 301 H HA -0.126 4.441 4.556 0.018 0.000 0.298 301 H C 2.340 177.750 175.328 0.138 0.000 1.087 301 H CA 1.305 57.426 56.048 0.122 0.000 1.330 301 H CB 0.081 29.902 29.762 0.098 0.000 1.388 301 H HN 0.598 nan 8.280 nan 0.000 0.526 302 Q N 0.394 120.336 119.800 0.237 0.000 2.046 302 Q HA -0.091 4.260 4.340 0.019 0.000 0.200 302 Q C 2.642 178.785 176.000 0.237 0.000 0.975 302 Q CA 1.022 56.951 55.803 0.210 0.000 0.836 302 Q CB -0.046 28.642 28.738 -0.082 0.000 0.896 302 Q HN 0.457 nan 8.270 nan 0.000 0.428 303 A N 1.048 123.980 122.820 0.187 0.000 2.125 303 A HA -0.159 4.172 4.320 0.019 0.000 0.219 303 A C 1.666 179.352 177.584 0.170 0.000 1.156 303 A CA 1.157 53.307 52.037 0.188 0.000 0.671 303 A CB -0.238 18.904 19.000 0.238 0.000 0.794 303 A HN 0.256 nan 8.150 nan 0.000 0.459 304 N N 0.088 118.907 118.700 0.198 0.000 2.336 304 N HA -0.077 4.674 4.740 0.019 0.000 0.177 304 N C 0.876 176.495 175.510 0.183 0.000 1.018 304 N CA 1.003 54.168 53.050 0.192 0.000 0.878 304 N CB -0.260 38.367 38.487 0.233 0.000 0.997 304 N HN 0.347 nan 8.380 nan 0.000 0.433 305 D N 1.248 121.758 120.400 0.184 0.000 2.158 305 D HA -0.120 4.531 4.640 0.019 0.000 0.197 305 D C 2.098 178.448 176.300 0.084 0.000 0.995 305 D CA 0.553 54.638 54.000 0.140 0.000 0.846 305 D CB -0.134 40.769 40.800 0.171 0.000 0.941 305 D HN 0.254 nan 8.370 nan 0.000 0.456 306 L N 0.347 121.624 121.223 0.090 0.000 1.976 306 L HA -0.146 4.205 4.340 0.019 0.000 0.209 306 L C 2.625 179.478 176.870 -0.029 0.000 1.071 306 L CA 0.813 55.663 54.840 0.018 0.000 0.746 306 L CB -0.471 41.620 42.059 0.052 0.000 0.890 306 L HN 0.013 nan 8.230 nan 0.000 0.432 307 I N 0.127 120.682 120.570 -0.025 0.000 2.087 307 I HA -0.388 3.793 4.170 0.019 0.000 0.240 307 I C 2.200 178.342 176.117 0.042 0.000 1.054 307 I CA 1.639 62.883 61.300 -0.093 0.000 1.311 307 I CB -0.618 37.326 38.000 -0.093 0.000 1.024 307 I HN 0.318 nan 8.210 nan 0.000 0.402 308 D N 0.958 121.478 120.400 0.200 0.000 2.157 308 D HA -0.237 4.414 4.640 0.019 0.000 0.191 308 D C 2.106 178.490 176.300 0.140 0.000 1.004 308 D CA 1.970 56.122 54.000 0.254 0.000 0.854 308 D CB -0.222 40.690 40.800 0.187 0.000 0.936 308 D HN 0.454 nan 8.370 nan 0.000 0.446 309 A N 0.109 122.955 122.820 0.044 0.000 2.067 309 A HA -0.006 4.325 4.320 0.019 0.000 0.217 309 A C 2.001 179.562 177.584 -0.038 0.000 1.156 309 A CA 0.327 52.363 52.037 -0.000 0.000 0.683 309 A CB -0.329 18.646 19.000 -0.042 0.000 0.808 309 A HN 0.241 nan 8.150 nan 0.000 0.455 310 L N -1.089 120.064 121.223 -0.116 0.000 1.988 310 L HA -0.080 4.271 4.340 0.019 0.000 0.207 310 L C 2.071 178.869 176.870 -0.121 0.000 1.071 310 L CA 2.220 56.937 54.840 -0.204 0.000 0.744 310 L CB -1.108 40.699 42.059 -0.420 0.000 0.893 310 L HN 0.390 nan 8.230 nan 0.000 0.433 311 F N 0.653 120.632 119.950 0.049 0.000 2.408 311 F HA -0.027 4.512 4.527 0.020 0.000 0.300 311 F C 2.433 178.264 175.800 0.051 0.000 1.090 311 F CA 0.890 58.931 58.000 0.068 0.000 1.427 311 F CB -1.190 37.893 39.000 0.139 0.000 1.070 311 F HN 0.189 nan 8.300 nan 0.000 0.549 312 G N -1.254 107.658 108.800 0.187 0.000 2.880 312 G HA2 0.291 4.263 3.960 0.019 0.000 0.209 312 G HA3 0.291 4.263 3.960 0.019 0.000 0.209 312 G C 1.428 176.368 174.900 0.067 0.000 1.157 312 G CA 0.296 45.463 45.100 0.113 0.000 0.779 312 G HN 0.575 nan 8.290 nan 0.000 0.539 313 G N -0.940 107.892 108.800 0.054 0.000 2.225 313 G HA2 0.191 4.162 3.960 0.019 0.000 0.264 313 G HA3 0.191 4.162 3.960 0.019 0.000 0.264 313 G C 0.298 175.200 174.900 0.003 0.000 1.060 313 G CA 0.440 45.554 45.100 0.025 0.000 0.833 313 G HN 1.343 nan 8.290 nan 0.000 0.498 314 A N -0.922 121.893 122.820 -0.010 0.000 2.414 314 A HA 0.815 5.146 4.320 0.019 0.000 0.278 314 A C -0.216 177.341 177.584 -0.045 0.000 1.228 314 A CA -0.286 51.737 52.037 -0.024 0.000 0.857 314 A CB 0.899 19.887 19.000 -0.021 0.000 1.389 314 A HN 0.260 nan 8.150 nan 0.000 0.452 315 D N 0.961 121.328 120.400 -0.055 0.000 2.389 315 D HA 0.365 5.016 4.640 0.019 0.000 0.247 315 D C 0.097 176.337 176.300 -0.101 0.000 1.128 315 D CA 0.482 54.437 54.000 -0.074 0.000 0.884 315 D CB 0.413 41.170 40.800 -0.072 0.000 1.194 315 D HN 0.421 nan 8.370 nan 0.000 0.441 316 M N 1.739 121.271 119.600 -0.114 0.000 2.260 316 M HA -0.058 4.433 4.480 0.019 0.000 0.348 316 M C 1.115 177.279 176.300 -0.227 0.000 1.342 316 M CA 0.106 55.319 55.300 -0.146 0.000 1.040 316 M CB 0.739 33.265 32.600 -0.123 0.000 1.810 316 M HN 0.509 nan 8.290 nan 0.000 0.453 317 S N 2.716 118.205 115.700 -0.351 0.000 2.399 317 S HA -0.132 4.349 4.470 0.019 0.000 0.231 317 S C 0.161 174.163 174.600 -0.998 0.000 1.022 317 S CA 1.235 59.045 58.200 -0.649 0.000 0.983 317 S CB -0.161 62.571 63.200 -0.781 0.000 0.803 317 S HN 0.654 nan 8.310 nan 0.000 0.480 318 Y N 1.435 121.696 120.300 -0.065 0.000 2.553 318 Y HA 0.643 5.203 4.550 0.017 0.000 0.369 318 Y C 0.285 176.133 175.900 -0.086 0.000 0.964 318 Y CA -1.729 56.318 58.100 -0.088 0.000 1.156 318 Y CB -0.486 37.905 38.460 -0.116 0.000 1.218 318 Y HN 0.155 nan 8.280 nan 0.000 0.630 319 A N 1.888 124.651 122.820 -0.095 0.000 2.476 319 A HA 0.246 4.577 4.320 0.019 0.000 0.275 319 A C 0.862 178.382 177.584 -0.106 0.000 1.133 319 A CA 0.144 52.124 52.037 -0.095 0.000 0.797 319 A CB 0.055 18.992 19.000 -0.104 0.000 1.081 319 A HN 0.890 nan 8.150 nan 0.000 0.510 320 L N 1.617 122.756 121.223 -0.139 0.000 2.168 320 L HA 0.201 4.552 4.340 0.019 0.000 0.203 320 L C 1.444 178.177 176.870 -0.228 0.000 1.078 320 L CA 1.099 55.785 54.840 -0.256 0.000 0.780 320 L CB -0.233 41.611 42.059 -0.359 0.000 0.939 320 L HN 0.773 nan 8.230 nan 0.000 0.451 321 A N 0.000 122.723 122.820 -0.162 0.000 2.254 321 A HA 0.000 4.331 4.320 0.019 0.000 0.244 321 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 321 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 321 A HN 0.000 nan 8.150 nan 0.000 0.486