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 3n8s_1_A DATA FIRST_RESID 43 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFKAPLVA DATA SEQUENCE AVLHQNPLTH LDKLITYTSD DIRSISPVAQ QHVQTGMTIG QLCDAAIRYS DATA SEQUENCE DGTAANLLLA DLGGPGGGTA AFTGYLRSLG DTVSRLDAEA PELNRDPPGD DATA SEQUENCE ERDTTTPHAI ALVLQQLVLG NALPPDKRAL LTDWMARNTT GAKRIRAGFP DATA SEQUENCE ADWKVIDKTG TGDYGRANDI AVVWSPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.179 176.300 -0.201 0.000 2.045 43 D CA 0.000 53.931 54.000 -0.116 0.000 0.868 43 D CB 0.000 40.757 40.800 -0.071 0.000 0.688 44 L N 2.418 123.491 121.223 -0.250 0.000 2.046 44 L HA -0.036 4.320 4.340 0.027 0.000 0.208 44 L C 2.359 178.872 176.870 -0.595 0.000 1.077 44 L CA 1.663 56.192 54.840 -0.518 0.000 0.747 44 L CB -0.352 41.446 42.059 -0.435 0.000 0.896 44 L HN 0.643 nan 8.230 nan 0.000 0.432 45 A N -0.345 122.373 122.820 -0.171 0.000 1.902 45 A HA -0.233 4.103 4.320 0.027 0.000 0.217 45 A C 1.850 179.425 177.584 -0.015 0.000 1.181 45 A CA 1.906 53.982 52.037 0.064 0.000 0.623 45 A CB -0.476 18.666 19.000 0.236 0.000 0.818 45 A HN 0.359 nan 8.150 nan 0.000 0.443 46 D N -0.441 119.921 120.400 -0.063 0.000 2.097 46 D HA -0.124 4.532 4.640 0.027 0.000 0.195 46 D C 2.193 178.426 176.300 -0.111 0.000 0.989 46 D CA 0.921 54.889 54.000 -0.053 0.000 0.827 46 D CB -0.288 40.479 40.800 -0.055 0.000 0.966 46 D HN 0.231 nan 8.370 nan 0.000 0.456 47 R N -0.009 120.350 120.500 -0.235 0.000 2.081 47 R HA -0.084 4.272 4.340 0.027 0.000 0.235 47 R C 2.349 178.518 176.300 -0.218 0.000 1.131 47 R CA 0.616 56.557 56.100 -0.265 0.000 0.960 47 R CB -0.873 29.189 30.300 -0.397 0.000 0.856 47 R HN 0.269 nan 8.270 nan 0.000 0.436 48 F N 0.830 120.593 119.950 -0.312 0.000 2.134 48 F HA -0.073 4.469 4.527 0.026 0.000 0.299 48 F C 2.586 178.154 175.800 -0.386 0.000 1.097 48 F CA 0.791 58.471 58.000 -0.534 0.000 1.264 48 F CB -1.216 37.044 39.000 -1.232 0.000 1.001 48 F HN 0.051 nan 8.300 nan 0.000 0.479 49 A N -0.212 122.574 122.820 -0.057 0.000 1.933 49 A HA -0.194 4.142 4.320 0.027 0.000 0.218 49 A C 2.159 179.796 177.584 0.087 0.000 1.175 49 A CA 1.671 53.783 52.037 0.125 0.000 0.628 49 A CB -0.796 18.313 19.000 0.182 0.000 0.814 49 A HN 0.431 nan 8.150 nan 0.000 0.444 50 E N -0.191 120.031 120.200 0.038 0.000 2.085 50 E HA -0.164 4.202 4.350 0.027 0.000 0.194 50 E C 1.907 178.551 176.600 0.073 0.000 0.994 50 E CA 1.231 57.652 56.400 0.036 0.000 0.801 50 E CB -0.280 29.420 29.700 -0.000 0.000 0.743 50 E HN 0.645 nan 8.360 nan 0.000 0.453 51 L N 0.816 122.102 121.223 0.106 0.000 2.093 51 L HA -0.172 4.184 4.340 0.027 0.000 0.208 51 L C 2.317 179.345 176.870 0.264 0.000 1.085 51 L CA 1.048 56.016 54.840 0.214 0.000 0.755 51 L CB -0.368 41.805 42.059 0.190 0.000 0.904 51 L HN 0.140 nan 8.230 nan 0.000 0.435 52 E N 0.106 120.416 120.200 0.183 0.000 2.085 52 E HA -0.225 4.141 4.350 0.027 0.000 0.194 52 E C 2.352 179.048 176.600 0.159 0.000 0.994 52 E CA 1.090 57.603 56.400 0.188 0.000 0.801 52 E CB -0.050 29.769 29.700 0.198 0.000 0.743 52 E HN 0.439 nan 8.360 nan 0.000 0.453 53 R N 0.461 121.031 120.500 0.117 0.000 2.081 53 R HA -0.109 4.247 4.340 0.027 0.000 0.235 53 R C 2.502 178.825 176.300 0.038 0.000 1.131 53 R CA 1.158 57.301 56.100 0.072 0.000 0.960 53 R CB -0.299 30.031 30.300 0.049 0.000 0.856 53 R HN 0.060 nan 8.270 nan 0.000 0.436 54 R N 0.092 120.603 120.500 0.018 0.000 2.091 54 R HA -0.163 4.193 4.340 0.027 0.000 0.238 54 R C 0.880 177.029 176.300 -0.250 0.000 1.136 54 R CA 1.623 57.635 56.100 -0.145 0.000 0.959 54 R CB -0.014 30.151 30.300 -0.226 0.000 0.856 54 R HN 0.265 nan 8.270 nan 0.000 0.437 55 Y N 0.023 120.342 120.300 0.032 0.000 2.507 55 Y HA 0.147 4.712 4.550 0.024 0.000 0.254 55 Y C -0.204 175.722 175.900 0.042 0.000 1.171 55 Y CA -0.195 57.925 58.100 0.034 0.000 1.238 55 Y CB 0.398 38.879 38.460 0.035 0.000 1.148 55 Y HN 0.143 nan 8.280 nan 0.000 0.525 56 D N 1.154 121.639 120.400 0.141 0.000 2.740 56 D HA -0.182 4.474 4.640 0.027 0.000 0.231 56 D C -0.360 176.022 176.300 0.136 0.000 1.194 56 D CA 0.870 54.938 54.000 0.113 0.000 0.673 56 D CB -0.720 40.128 40.800 0.080 0.000 0.995 56 D HN 0.397 nan 8.370 nan 0.000 0.411 57 A N 1.644 124.560 122.820 0.159 0.000 2.479 57 A HA 0.811 5.148 4.320 0.027 0.000 0.296 57 A C -0.259 177.421 177.584 0.160 0.000 1.121 57 A CA -0.763 51.368 52.037 0.156 0.000 0.743 57 A CB 1.524 20.620 19.000 0.160 0.000 1.323 57 A HN 0.273 nan 8.150 nan 0.000 0.415 58 R N 0.465 121.070 120.500 0.175 0.000 2.338 58 R HA 0.602 4.958 4.340 0.027 0.000 0.317 58 R C -1.746 174.753 176.300 0.332 0.000 0.968 58 R CA -0.495 55.741 56.100 0.226 0.000 0.849 58 R CB 0.977 31.365 30.300 0.147 0.000 1.128 58 R HN 0.661 nan 8.270 nan 0.000 0.448 59 L N 3.335 124.751 121.223 0.322 0.000 2.346 59 L HA 0.720 5.076 4.340 0.027 0.000 0.276 59 L C -0.818 176.179 176.870 0.212 0.000 1.006 59 L CA -0.098 54.848 54.840 0.177 0.000 0.817 59 L CB 2.153 44.242 42.059 0.051 0.000 1.272 59 L HN 0.712 nan 8.230 nan 0.000 0.421 60 G N 4.075 112.751 108.800 -0.207 0.000 2.530 60 G HA2 0.655 4.631 3.960 0.027 0.000 0.316 60 G HA3 0.655 4.631 3.960 0.027 0.000 0.316 60 G C -1.863 172.857 174.900 -0.300 0.000 1.298 60 G CA -0.489 44.467 45.100 -0.241 0.000 0.948 60 G HN 0.553 nan 8.290 nan 0.000 0.486 61 V N 1.963 121.776 119.914 -0.169 0.000 2.686 61 V HA 0.563 4.699 4.120 0.027 0.000 0.306 61 V C -1.529 174.581 176.094 0.027 0.000 1.065 61 V CA -0.844 61.339 62.300 -0.195 0.000 0.894 61 V CB 1.794 33.309 31.823 -0.514 0.000 1.004 61 V HN 0.768 nan 8.190 nan 0.000 0.424 62 Y N 3.490 123.736 120.300 -0.090 0.000 2.433 62 Y HA 0.749 5.314 4.550 0.026 0.000 0.337 62 Y C -1.006 174.890 175.900 -0.007 0.000 1.026 62 Y CA -0.735 57.342 58.100 -0.039 0.000 1.037 62 Y CB 2.218 40.665 38.460 -0.022 0.000 1.245 62 Y HN 0.397 nan 8.280 nan 0.000 0.443 63 V N 8.165 127.781 119.914 -0.496 0.000 2.443 63 V HA 0.424 4.560 4.120 0.027 0.000 0.293 63 V C -2.386 173.344 176.094 -0.608 0.000 1.021 63 V CA -2.170 59.935 62.300 -0.325 0.000 0.848 63 V CB 1.534 33.285 31.823 -0.120 0.000 0.998 63 V HN 0.650 nan 8.190 nan 0.000 0.424 64 P HA 0.177 nan 4.420 nan 0.000 0.269 64 P C -0.021 177.224 177.300 -0.090 0.000 1.215 64 P CA 0.135 63.137 63.100 -0.164 0.000 0.780 64 P CB 0.551 32.324 31.700 0.122 0.000 0.898 65 A N 2.299 125.090 122.820 -0.047 0.000 2.507 65 A HA 0.428 4.764 4.320 0.027 0.000 0.235 65 A C 0.852 178.446 177.584 0.016 0.000 1.070 65 A CA 0.743 52.779 52.037 -0.002 0.000 0.768 65 A CB -0.632 18.375 19.000 0.013 0.000 1.011 65 A HN 0.666 nan 8.150 nan 0.000 0.502 66 T N -1.554 113.017 114.554 0.029 0.000 2.678 66 T HA 0.605 4.971 4.350 0.027 0.000 0.260 66 T C 1.456 176.158 174.700 0.004 0.000 0.932 66 T CA 0.158 62.252 62.100 -0.010 0.000 1.043 66 T CB 0.679 69.518 68.868 -0.049 0.000 1.413 66 T HN 1.078 nan 8.240 nan 0.000 0.568 67 G N 0.537 109.330 108.800 -0.011 0.000 2.459 67 G HA2 -0.114 3.862 3.960 0.027 0.000 0.217 67 G HA3 -0.114 3.862 3.960 0.027 0.000 0.217 67 G C 1.411 176.325 174.900 0.023 0.000 1.183 67 G CA 1.810 46.911 45.100 0.003 0.000 0.776 67 G HN 1.092 nan 8.290 nan 0.000 0.552 68 T N -2.429 112.151 114.554 0.043 0.000 3.003 68 T HA 0.259 4.626 4.350 0.027 0.000 0.261 68 T C 0.846 175.589 174.700 0.072 0.000 1.003 68 T CA 0.690 62.822 62.100 0.055 0.000 0.917 68 T CB 0.345 69.249 68.868 0.060 0.000 1.084 68 T HN 0.434 nan 8.240 nan 0.000 0.522 69 T N 0.656 115.269 114.554 0.099 0.000 2.797 69 T HA 0.807 5.173 4.350 0.027 0.000 0.279 69 T C 0.169 174.903 174.700 0.058 0.000 0.991 69 T CA -0.677 61.482 62.100 0.098 0.000 0.979 69 T CB 1.589 70.565 68.868 0.180 0.000 0.943 69 T HN 0.397 nan 8.240 nan 0.000 0.444 70 A N 2.813 125.650 122.820 0.029 0.000 2.366 70 A HA 0.699 5.035 4.320 0.027 0.000 0.249 70 A C 1.008 178.576 177.584 -0.026 0.000 1.084 70 A CA -0.369 51.671 52.037 0.006 0.000 0.794 70 A CB -0.545 18.457 19.000 0.004 0.000 1.034 70 A HN 1.588 nan 8.150 nan 0.000 0.491 71 A N 0.916 123.698 122.820 -0.062 0.000 2.531 71 A HA 0.431 4.767 4.320 0.027 0.000 0.236 71 A C 0.060 177.544 177.584 -0.166 0.000 1.062 71 A CA 0.190 52.114 52.037 -0.189 0.000 0.760 71 A CB -0.385 18.481 19.000 -0.223 0.000 0.995 71 A HN 0.674 nan 8.150 nan 0.000 0.501 72 I N 2.328 122.755 120.570 -0.237 0.000 2.321 72 I HA 0.327 4.513 4.170 0.027 0.000 0.291 72 I C 0.213 176.261 176.117 -0.116 0.000 0.998 72 I CA -0.021 61.220 61.300 -0.098 0.000 1.227 72 I CB 1.052 39.037 38.000 -0.025 0.000 1.368 72 I HN 0.840 nan 8.210 nan 0.000 0.466 73 E N 7.164 127.402 120.200 0.063 0.000 2.290 73 E HA 0.395 4.761 4.350 0.027 0.000 0.274 73 E C -1.818 174.926 176.600 0.241 0.000 0.889 73 E CA -0.915 55.581 56.400 0.159 0.000 0.760 73 E CB 2.469 32.286 29.700 0.194 0.000 1.206 73 E HN 0.550 nan 8.360 nan 0.000 0.419 74 Y N 2.697 123.023 120.300 0.043 0.000 2.332 74 Y HA 0.295 4.861 4.550 0.027 0.000 0.325 74 Y C -0.083 175.829 175.900 0.020 0.000 1.054 74 Y CA -0.635 57.483 58.100 0.029 0.000 1.119 74 Y CB 1.346 39.769 38.460 -0.062 0.000 1.168 74 Y HN 0.768 nan 8.280 nan 0.000 0.439 75 R N 2.729 123.053 120.500 -0.295 0.000 3.741 75 R HA -0.289 4.067 4.340 0.027 0.000 0.292 75 R C 0.959 177.308 176.300 0.081 0.000 1.176 75 R CA 0.771 56.807 56.100 -0.106 0.000 0.794 75 R CB -1.624 28.663 30.300 -0.022 0.000 1.213 75 R HN 0.684 nan 8.270 nan 0.000 0.494 76 A N 0.314 123.174 122.820 0.067 0.000 2.121 76 A HA -0.123 4.213 4.320 0.027 0.000 0.218 76 A C 1.357 178.985 177.584 0.074 0.000 1.154 76 A CA 1.310 53.405 52.037 0.097 0.000 0.679 76 A CB 0.095 19.195 19.000 0.168 0.000 0.795 76 A HN 0.306 nan 8.150 nan 0.000 0.458 77 D N -0.112 120.325 120.400 0.063 0.000 2.395 77 D HA 0.093 4.750 4.640 0.027 0.000 0.213 77 D C -0.172 176.142 176.300 0.022 0.000 1.110 77 D CA 0.010 54.037 54.000 0.045 0.000 0.835 77 D CB 0.259 41.085 40.800 0.043 0.000 0.965 77 D HN 0.578 nan 8.370 nan 0.000 0.505 78 E N 1.178 121.411 120.200 0.055 0.000 2.331 78 E HA 0.238 4.604 4.350 0.027 0.000 0.272 78 E C 0.243 176.837 176.600 -0.011 0.000 1.036 78 E CA -0.301 56.082 56.400 -0.028 0.000 0.864 78 E CB 1.531 31.170 29.700 -0.102 0.000 1.035 78 E HN -0.100 nan 8.360 nan 0.000 0.408 79 R N 1.998 122.411 120.500 -0.145 0.000 2.491 79 R HA 0.286 4.642 4.340 0.027 0.000 0.283 79 R C -0.720 175.406 176.300 -0.289 0.000 1.072 79 R CA 0.212 56.239 56.100 -0.122 0.000 1.048 79 R CB 0.373 30.596 30.300 -0.129 0.000 0.983 79 R HN 0.322 nan 8.270 nan 0.000 0.450 80 F N 0.172 120.056 119.950 -0.110 0.000 2.576 80 F HA 0.403 4.946 4.527 0.027 0.000 0.313 80 F C 0.272 176.010 175.800 -0.103 0.000 1.078 80 F CA -1.125 56.822 58.000 -0.087 0.000 0.921 80 F CB 1.489 40.447 39.000 -0.069 0.000 1.232 80 F HN 0.514 nan 8.300 nan 0.000 0.459 81 A N 2.201 125.098 122.820 0.129 0.000 2.540 81 A HA 0.141 4.477 4.320 0.027 0.000 0.239 81 A C 0.930 178.599 177.584 0.142 0.000 1.061 81 A CA 0.032 52.135 52.037 0.109 0.000 0.758 81 A CB -0.300 18.771 19.000 0.119 0.000 0.991 81 A HN 0.856 nan 8.150 nan 0.000 0.502 82 F N 1.767 121.784 119.950 0.111 0.000 2.091 82 F HA -0.255 4.287 4.527 0.025 0.000 0.299 82 F C 2.023 177.909 175.800 0.144 0.000 1.103 82 F CA 1.766 59.850 58.000 0.140 0.000 1.228 82 F CB -0.498 38.592 39.000 0.148 0.000 0.984 82 F HN 0.762 nan 8.300 nan 0.000 0.477 83 C N -1.468 118.040 119.300 0.345 0.000 0.168 83 C HA -0.336 4.140 4.460 0.027 0.000 0.017 83 C C 2.217 177.418 174.990 0.352 0.000 0.171 83 C CA 0.196 59.368 59.018 0.257 0.000 0.499 83 C CB -1.747 26.094 27.740 0.168 0.000 3.212 83 C HN 0.450 nan 8.230 nan 0.000 1.118 84 S N 0.996 116.829 115.700 0.222 0.000 2.547 84 S HA -0.095 4.391 4.470 0.027 0.000 0.235 84 S C 1.700 176.321 174.600 0.035 0.000 0.980 84 S CA 1.561 59.829 58.200 0.113 0.000 0.941 84 S CB -0.501 62.706 63.200 0.011 0.000 0.763 84 S HN 0.974 nan 8.310 nan 0.000 0.532 85 T N 0.603 115.273 114.554 0.194 0.000 2.897 85 T HA -0.175 4.191 4.350 0.027 0.000 0.271 85 T C 1.568 176.387 174.700 0.198 0.000 1.084 85 T CA 1.154 63.376 62.100 0.203 0.000 1.123 85 T CB -0.912 68.132 68.868 0.292 0.000 0.865 85 T HN 0.615 nan 8.240 nan 0.000 0.496 86 F N 1.844 121.797 119.950 0.005 0.000 2.333 86 F HA 0.228 4.771 4.527 0.027 0.000 0.300 86 F C 1.925 177.624 175.800 -0.168 0.000 1.083 86 F CA 0.332 58.134 58.000 -0.331 0.000 1.395 86 F CB -0.530 37.815 39.000 -1.092 0.000 1.056 86 F HN 0.041 nan 8.300 nan 0.000 0.529 87 K N 0.934 120.779 120.400 -0.926 0.000 2.283 87 K HA 0.008 4.344 4.320 0.027 0.000 0.202 87 K C 2.366 178.800 176.600 -0.278 0.000 1.048 87 K CA 0.853 56.663 56.287 -0.795 0.000 0.948 87 K CB -0.331 31.744 32.500 -0.708 0.000 0.742 87 K HN 0.441 nan 8.250 nan 0.000 0.458 88 A N 2.306 125.065 122.820 -0.102 0.000 1.840 88 A HA -0.055 4.281 4.320 0.027 0.000 0.214 88 A C -0.539 177.118 177.584 0.122 0.000 1.198 88 A CA 0.884 52.942 52.037 0.035 0.000 0.608 88 A CB -1.361 17.688 19.000 0.082 0.000 0.839 88 A HN 0.132 nan 8.150 nan 0.000 0.443 89 P HA -0.119 nan 4.420 nan 0.000 0.220 89 P C 1.604 179.092 177.300 0.314 0.000 1.148 89 P CA 0.878 64.161 63.100 0.306 0.000 0.803 89 P CB -0.149 31.760 31.700 0.349 0.000 0.782 90 L N 0.203 121.649 121.223 0.372 0.000 2.017 90 L HA -0.119 4.237 4.340 0.027 0.000 0.208 90 L C 2.379 179.276 176.870 0.044 0.000 1.073 90 L CA 1.811 56.809 54.840 0.264 0.000 0.745 90 L CB -1.325 40.740 42.059 0.010 0.000 0.894 90 L HN -0.236 nan 8.230 nan 0.000 0.432 91 V N 0.268 120.177 119.914 -0.008 0.000 2.407 91 V HA -0.300 3.836 4.120 0.027 0.000 0.248 91 V C 2.826 178.947 176.094 0.045 0.000 1.055 91 V CA 1.620 63.917 62.300 -0.005 0.000 1.049 91 V CB -1.360 30.450 31.823 -0.022 0.000 0.662 91 V HN 0.641 nan 8.190 nan 0.000 0.455 92 A N -0.086 122.764 122.820 0.052 0.000 1.902 92 A HA -0.116 4.220 4.320 0.027 0.000 0.217 92 A C 2.429 179.884 177.584 -0.215 0.000 1.181 92 A CA 2.060 54.121 52.037 0.040 0.000 0.623 92 A CB -0.719 18.380 19.000 0.166 0.000 0.818 92 A HN 0.569 nan 8.150 nan 0.000 0.443 93 A N -0.609 121.880 122.820 -0.552 0.000 1.902 93 A HA 0.008 4.344 4.320 0.027 0.000 0.217 93 A C 2.238 179.659 177.584 -0.271 0.000 1.181 93 A CA 1.781 53.271 52.037 -0.911 0.000 0.623 93 A CB -0.923 17.614 19.000 -0.771 0.000 0.818 93 A HN 0.378 nan 8.150 nan 0.000 0.443 94 V N 0.134 119.984 119.914 -0.106 0.000 2.295 94 V HA -0.252 3.884 4.120 0.027 0.000 0.246 94 V C 2.582 178.706 176.094 0.049 0.000 1.049 94 V CA 1.908 64.210 62.300 0.004 0.000 1.024 94 V CB -0.792 31.056 31.823 0.041 0.000 0.648 94 V HN 0.563 nan 8.190 nan 0.000 0.447 95 L N -0.380 120.885 121.223 0.070 0.000 1.989 95 L HA -0.272 4.085 4.340 0.027 0.000 0.211 95 L C 2.626 179.543 176.870 0.078 0.000 1.071 95 L CA 2.425 57.329 54.840 0.106 0.000 0.749 95 L CB -0.853 41.290 42.059 0.141 0.000 0.890 95 L HN 0.492 nan 8.230 nan 0.000 0.431 96 H N -0.382 118.677 119.070 -0.019 0.000 2.353 96 H HA -0.247 4.325 4.556 0.026 0.000 0.300 96 H C 2.241 177.567 175.328 -0.003 0.000 1.090 96 H CA 1.960 58.012 56.048 0.007 0.000 1.327 96 H CB 0.073 29.856 29.762 0.035 0.000 1.383 96 H HN 0.201 nan 8.280 nan 0.000 0.508 97 Q N 0.577 120.336 119.800 -0.069 0.000 2.291 97 Q HA 0.003 4.359 4.340 0.027 0.000 0.205 97 Q C -0.441 175.465 176.000 -0.157 0.000 0.970 97 Q CA 0.755 56.494 55.803 -0.107 0.000 0.876 97 Q CB 0.234 28.955 28.738 -0.028 0.000 0.935 97 Q HN 0.495 nan 8.270 nan 0.000 0.455 98 N N 0.384 119.008 118.700 -0.127 0.000 2.312 98 N HA 0.374 5.130 4.740 0.027 0.000 0.296 98 N C -2.833 172.644 175.510 -0.055 0.000 1.193 98 N CA -1.627 51.343 53.050 -0.134 0.000 0.773 98 N CB 1.646 40.004 38.487 -0.215 0.000 1.435 98 N HN -0.028 nan 8.380 nan 0.000 0.484 99 P HA 0.045 nan 4.420 nan 0.000 0.268 99 P C 1.099 178.434 177.300 0.058 0.000 1.208 99 P CA -0.261 62.843 63.100 0.006 0.000 0.777 99 P CB 1.205 32.910 31.700 0.009 0.000 0.875 100 L N 2.214 123.463 121.223 0.044 0.000 2.127 100 L HA -0.191 4.165 4.340 0.027 0.000 0.211 100 L C 2.206 179.119 176.870 0.072 0.000 1.089 100 L CA 2.314 57.188 54.840 0.057 0.000 0.757 100 L CB -0.788 41.288 42.059 0.028 0.000 0.899 100 L HN 0.507 nan 8.230 nan 0.000 0.434 101 T N -5.440 109.153 114.554 0.066 0.000 3.113 101 T HA -0.207 4.159 4.350 0.027 0.000 0.263 101 T C 1.634 176.389 174.700 0.091 0.000 1.143 101 T CA 0.887 63.024 62.100 0.062 0.000 1.090 101 T CB -0.523 68.371 68.868 0.044 0.000 0.922 101 T HN 0.451 nan 8.240 nan 0.000 0.521 102 H N 1.318 120.399 119.070 0.018 0.000 2.489 102 H HA 0.164 4.736 4.556 0.027 0.000 0.293 102 H C 1.701 177.048 175.328 0.031 0.000 1.066 102 H CA 0.885 56.944 56.048 0.019 0.000 1.305 102 H CB -0.681 29.089 29.762 0.014 0.000 1.386 102 H HN 0.372 nan 8.280 nan 0.000 0.551 103 L N -0.008 121.216 121.223 0.002 0.000 2.349 103 L HA -0.141 4.215 4.340 0.027 0.000 0.220 103 L C 1.080 177.921 176.870 -0.048 0.000 1.130 103 L CA 1.164 55.994 54.840 -0.017 0.000 0.791 103 L CB -0.169 41.943 42.059 0.088 0.000 0.918 103 L HN 0.371 nan 8.230 nan 0.000 0.444 104 D N -0.399 119.973 120.400 -0.046 0.000 2.349 104 D HA -0.002 4.654 4.640 0.027 0.000 0.214 104 D C 0.810 177.077 176.300 -0.054 0.000 1.063 104 D CA 0.188 54.169 54.000 -0.031 0.000 0.847 104 D CB 0.340 41.138 40.800 -0.003 0.000 0.933 104 D HN 0.212 nan 8.370 nan 0.000 0.513 105 K N 1.706 122.036 120.400 -0.117 0.000 2.379 105 K HA 0.090 4.426 4.320 0.027 0.000 0.284 105 K C -0.243 176.303 176.600 -0.090 0.000 1.044 105 K CA -0.486 55.736 56.287 -0.107 0.000 0.974 105 K CB 0.613 33.008 32.500 -0.175 0.000 0.962 105 K HN -0.099 nan 8.250 nan 0.000 0.474 106 L N 6.432 127.633 121.223 -0.038 0.000 2.319 106 L HA 0.251 4.607 4.340 0.027 0.000 0.280 106 L C -0.781 176.090 176.870 0.003 0.000 1.099 106 L CA -0.030 54.801 54.840 -0.016 0.000 0.828 106 L CB 0.568 42.624 42.059 -0.003 0.000 1.150 106 L HN 0.534 nan 8.230 nan 0.000 0.442 107 I N 4.255 124.841 120.570 0.027 0.000 2.354 107 I HA 0.338 4.524 4.170 0.027 0.000 0.292 107 I C 0.345 176.552 176.117 0.150 0.000 0.989 107 I CA -0.332 61.012 61.300 0.073 0.000 1.188 107 I CB 1.318 39.352 38.000 0.057 0.000 1.342 107 I HN 0.678 nan 8.210 nan 0.000 0.457 108 T N 4.364 118.990 114.554 0.119 0.000 2.902 108 T HA 0.792 5.158 4.350 0.027 0.000 0.283 108 T C -0.635 174.173 174.700 0.180 0.000 1.009 108 T CA -0.509 61.634 62.100 0.072 0.000 1.051 108 T CB 1.759 70.621 68.868 -0.010 0.000 0.999 108 T HN 0.526 nan 8.240 nan 0.000 0.474 109 Y N -1.373 118.927 120.300 -0.000 0.000 2.670 109 Y HA 0.771 5.337 4.550 0.026 0.000 0.334 109 Y C -0.269 175.632 175.900 0.002 0.000 1.185 109 Y CA -1.307 56.793 58.100 0.000 0.000 1.053 109 Y CB 0.853 39.312 38.460 -0.001 0.000 1.298 109 Y HN 0.938 nan 8.280 nan 0.000 0.459 110 T N -2.675 111.950 114.554 0.118 0.000 2.807 110 T HA 0.377 4.743 4.350 0.027 0.000 0.277 110 T C 0.498 175.246 174.700 0.081 0.000 1.006 110 T CA -0.292 61.826 62.100 0.030 0.000 1.006 110 T CB 1.200 70.083 68.868 0.024 0.000 1.274 110 T HN 0.663 nan 8.240 nan 0.000 0.569 111 S N 1.442 117.164 115.700 0.036 0.000 2.374 111 S HA -0.156 4.330 4.470 0.027 0.000 0.227 111 S C 1.660 176.292 174.600 0.053 0.000 1.037 111 S CA 1.876 60.101 58.200 0.041 0.000 1.024 111 S CB -0.721 62.490 63.200 0.018 0.000 0.861 111 S HN 0.970 nan 8.310 nan 0.000 0.456 112 D N 0.973 121.401 120.400 0.047 0.000 2.363 112 D HA -0.066 4.590 4.640 0.027 0.000 0.226 112 D C 0.693 177.022 176.300 0.049 0.000 1.020 112 D CA 0.480 54.504 54.000 0.041 0.000 0.892 112 D CB -0.385 40.432 40.800 0.030 0.000 0.900 112 D HN 0.241 nan 8.370 nan 0.000 0.531 113 D N 0.075 120.522 120.400 0.077 0.000 2.348 113 D HA 0.091 4.747 4.640 0.027 0.000 0.211 113 D C 0.430 176.759 176.300 0.048 0.000 0.998 113 D CA 0.118 54.160 54.000 0.071 0.000 0.873 113 D CB 0.768 41.644 40.800 0.128 0.000 0.925 113 D HN 0.367 nan 8.370 nan 0.000 0.524 114 I N 1.247 121.855 120.570 0.063 0.000 2.287 114 I HA 0.228 4.414 4.170 0.027 0.000 0.290 114 I C 0.971 177.105 176.117 0.029 0.000 1.069 114 I CA -0.062 61.265 61.300 0.045 0.000 1.237 114 I CB 0.708 38.750 38.000 0.069 0.000 1.418 114 I HN -0.342 nan 8.210 nan 0.000 0.481 115 R N 3.162 123.673 120.500 0.018 0.000 2.541 115 R HA 0.230 4.586 4.340 0.027 0.000 0.332 115 R C -0.082 176.229 176.300 0.018 0.000 0.951 115 R CA -0.117 55.994 56.100 0.018 0.000 1.136 115 R CB 0.758 31.067 30.300 0.015 0.000 1.449 115 R HN 0.671 nan 8.270 nan 0.000 0.531 116 S N -0.794 114.915 115.700 0.015 0.000 2.643 116 S HA 0.433 4.919 4.470 0.027 0.000 0.270 116 S C -0.413 174.195 174.600 0.014 0.000 1.166 116 S CA -0.959 57.252 58.200 0.018 0.000 0.815 116 S CB 1.023 64.233 63.200 0.018 0.000 1.139 116 S HN 0.055 nan 8.310 nan 0.000 0.472 117 I N 2.179 122.759 120.570 0.018 0.000 2.742 117 I HA 0.145 4.331 4.170 0.027 0.000 0.287 117 I C -0.086 176.037 176.117 0.010 0.000 1.186 117 I CA 0.491 61.801 61.300 0.018 0.000 1.417 117 I CB 0.453 38.468 38.000 0.025 0.000 1.377 117 I HN 0.650 nan 8.210 nan 0.000 0.556 118 S N 7.414 123.117 115.700 0.006 0.000 2.486 118 S HA 0.232 4.718 4.470 0.027 0.000 0.144 118 S C -1.853 172.740 174.600 -0.011 0.000 1.542 118 S CA -0.636 57.558 58.200 -0.009 0.000 1.262 118 S CB 0.860 64.050 63.200 -0.017 0.000 1.462 118 S HN 0.437 nan 8.310 nan 0.000 0.381 119 P HA -0.081 nan 4.420 nan 0.000 0.218 119 P C 1.253 178.482 177.300 -0.118 0.000 1.148 119 P CA 0.781 63.846 63.100 -0.059 0.000 0.822 119 P CB 0.192 31.863 31.700 -0.047 0.000 0.784 120 V N -0.427 119.416 119.914 -0.118 0.000 2.436 120 V HA 0.024 4.160 4.120 0.027 0.000 0.240 120 V C 2.433 178.602 176.094 0.125 0.000 1.040 120 V CA 1.599 63.867 62.300 -0.053 0.000 1.052 120 V CB -1.671 30.077 31.823 -0.125 0.000 0.707 120 V HN 0.023 nan 8.190 nan 0.000 0.469 121 A N 1.245 124.101 122.820 0.059 0.000 1.972 121 A HA -0.286 4.050 4.320 0.027 0.000 0.219 121 A C 2.171 179.900 177.584 0.241 0.000 1.169 121 A CA 2.125 54.240 52.037 0.130 0.000 0.635 121 A CB -0.508 18.420 19.000 -0.119 0.000 0.810 121 A HN 0.759 nan 8.150 nan 0.000 0.446 122 Q N -0.470 119.401 119.800 0.118 0.000 2.170 122 Q HA -0.195 4.161 4.340 0.027 0.000 0.203 122 Q C 1.790 177.814 176.000 0.039 0.000 0.976 122 Q CA 2.066 57.920 55.803 0.086 0.000 0.858 122 Q CB -0.560 28.197 28.738 0.032 0.000 0.907 122 Q HN 0.700 nan 8.270 nan 0.000 0.433 123 Q N -0.868 118.930 119.800 -0.002 0.000 2.378 123 Q HA -0.049 4.307 4.340 0.027 0.000 0.205 123 Q C 0.370 176.162 176.000 -0.347 0.000 0.954 123 Q CA 0.988 56.680 55.803 -0.185 0.000 0.901 123 Q CB 0.324 28.894 28.738 -0.279 0.000 0.981 123 Q HN 0.698 nan 8.270 nan 0.000 0.483 124 H N -2.207 116.885 119.070 0.038 0.000 2.767 124 H HA 0.102 4.673 4.556 0.025 0.000 0.260 124 H C 1.028 176.318 175.328 -0.064 0.000 1.172 124 H CA -0.165 55.894 56.048 0.017 0.000 1.048 124 H CB 0.820 30.623 29.762 0.068 0.000 1.697 124 H HN -0.008 nan 8.280 nan 0.000 0.606 125 V N 0.586 120.488 119.914 -0.021 0.000 2.469 125 V HA -0.267 3.869 4.120 0.027 0.000 0.251 125 V C 1.631 177.515 176.094 -0.350 0.000 1.064 125 V CA 2.058 64.163 62.300 -0.324 0.000 1.066 125 V CB -0.001 31.769 31.823 -0.088 0.000 0.667 125 V HN 0.551 nan 8.190 nan 0.000 0.461 126 Q N -0.133 119.562 119.800 -0.176 0.000 2.245 126 Q HA -0.081 4.276 4.340 0.027 0.000 0.201 126 Q C 2.072 178.002 176.000 -0.116 0.000 0.955 126 Q CA 1.796 57.519 55.803 -0.134 0.000 0.870 126 Q CB -0.119 28.567 28.738 -0.087 0.000 0.945 126 Q HN 0.863 nan 8.270 nan 0.000 0.461 127 T N -3.497 111.002 114.554 -0.090 0.000 2.990 127 T HA 0.413 4.779 4.350 0.027 0.000 0.249 127 T C 0.928 175.597 174.700 -0.052 0.000 1.039 127 T CA 0.260 62.337 62.100 -0.039 0.000 1.036 127 T CB 0.651 69.540 68.868 0.035 0.000 0.994 127 T HN 0.391 nan 8.240 nan 0.000 0.489 128 G N 1.075 109.809 108.800 -0.111 0.000 2.756 128 G HA2 0.054 4.030 3.960 0.027 0.000 0.678 128 G HA3 0.054 4.030 3.960 0.027 0.000 0.678 128 G C -0.942 174.019 174.900 0.102 0.000 1.349 128 G CA -0.494 44.584 45.100 -0.037 0.000 0.847 128 G HN 0.591 nan 8.290 nan 0.000 0.548 129 M N 0.810 120.510 119.600 0.167 0.000 2.446 129 M HA 0.471 4.968 4.480 0.027 0.000 0.294 129 M C 0.711 177.014 176.300 0.004 0.000 1.158 129 M CA -0.447 54.884 55.300 0.051 0.000 0.899 129 M CB 2.647 35.272 32.600 0.041 0.000 1.687 129 M HN 1.118 nan 8.290 nan 0.000 0.455 130 T N -0.936 113.594 114.554 -0.041 0.000 2.860 130 T HA 0.275 4.641 4.350 0.027 0.000 0.299 130 T C 1.322 175.971 174.700 -0.086 0.000 1.045 130 T CA -0.792 61.274 62.100 -0.057 0.000 1.071 130 T CB 0.804 69.644 68.868 -0.045 0.000 0.985 130 T HN 0.518 nan 8.240 nan 0.000 0.537 131 I N 1.832 122.325 120.570 -0.128 0.000 2.248 131 I HA -0.127 4.059 4.170 0.027 0.000 0.248 131 I C 2.748 178.809 176.117 -0.093 0.000 1.107 131 I CA 1.985 63.197 61.300 -0.147 0.000 1.373 131 I CB -1.971 35.858 38.000 -0.284 0.000 1.055 131 I HN 0.988 nan 8.210 nan 0.000 0.418 132 G N 0.084 108.870 108.800 -0.024 0.000 2.446 132 G HA2 -0.267 3.709 3.960 0.027 0.000 0.217 132 G HA3 -0.267 3.709 3.960 0.027 0.000 0.217 132 G C 1.574 176.477 174.900 0.005 0.000 1.168 132 G CA 0.379 45.537 45.100 0.097 0.000 0.771 132 G HN 0.432 nan 8.290 nan 0.000 0.551 133 Q N -0.356 119.417 119.800 -0.046 0.000 2.124 133 Q HA 0.033 4.389 4.340 0.027 0.000 0.202 133 Q C 2.683 178.570 176.000 -0.188 0.000 0.977 133 Q CA 0.810 56.550 55.803 -0.104 0.000 0.850 133 Q CB -0.211 28.448 28.738 -0.131 0.000 0.901 133 Q HN 0.459 nan 8.270 nan 0.000 0.429 134 L N -0.494 120.612 121.223 -0.195 0.000 2.027 134 L HA -0.220 4.136 4.340 0.027 0.000 0.206 134 L C 2.578 179.250 176.870 -0.329 0.000 1.074 134 L CA 0.745 55.448 54.840 -0.228 0.000 0.745 134 L CB -0.476 41.472 42.059 -0.185 0.000 0.898 134 L HN 0.367 nan 8.230 nan 0.000 0.433 135 C N -0.468 118.567 119.300 -0.440 0.000 2.413 135 C HA -0.212 4.264 4.460 0.027 0.000 0.276 135 C C 2.611 176.940 174.990 -1.102 0.000 1.248 135 C CA 0.817 59.382 59.018 -0.756 0.000 1.742 135 C CB -0.799 26.350 27.740 -0.984 0.000 2.017 135 C HN 0.592 nan 8.230 nan 0.000 0.481 136 D N 0.806 120.547 120.400 -1.099 0.000 2.092 136 D HA -0.140 4.516 4.640 0.027 0.000 0.193 136 D C 2.287 178.370 176.300 -0.362 0.000 0.994 136 D CA 1.922 55.407 54.000 -0.858 0.000 0.828 136 D CB -0.145 40.523 40.800 -0.220 0.000 0.963 136 D HN 0.438 nan 8.370 nan 0.000 0.450 137 A N 1.059 123.746 122.820 -0.223 0.000 1.902 137 A HA -0.037 4.299 4.320 0.027 0.000 0.217 137 A C 2.446 179.973 177.584 -0.095 0.000 1.181 137 A CA 2.471 54.471 52.037 -0.061 0.000 0.623 137 A CB -0.862 18.076 19.000 -0.104 0.000 0.818 137 A HN 0.349 nan 8.150 nan 0.000 0.443 138 A N -0.290 122.398 122.820 -0.221 0.000 1.902 138 A HA -0.077 4.259 4.320 0.027 0.000 0.217 138 A C 2.147 179.599 177.584 -0.219 0.000 1.181 138 A CA 1.661 53.558 52.037 -0.232 0.000 0.623 138 A CB -0.522 18.299 19.000 -0.298 0.000 0.818 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 I N -1.595 118.824 120.570 -0.252 0.000 2.296 139 I HA -0.128 4.058 4.170 0.027 0.000 0.242 139 I C 2.706 178.748 176.117 -0.125 0.000 1.087 139 I CA 0.963 62.160 61.300 -0.172 0.000 1.393 139 I CB -0.237 37.681 38.000 -0.136 0.000 1.093 139 I HN 0.207 nan 8.210 nan 0.000 0.421 140 R N -0.574 119.845 120.500 -0.136 0.000 2.161 140 R HA -0.031 4.325 4.340 0.027 0.000 0.213 140 R C 1.045 177.087 176.300 -0.430 0.000 1.055 140 R CA 1.050 57.022 56.100 -0.214 0.000 0.996 140 R CB 0.108 30.309 30.300 -0.164 0.000 0.901 140 R HN 0.352 nan 8.270 nan 0.000 0.456 141 Y N -1.090 119.171 120.300 -0.064 0.000 2.527 141 Y HA 0.209 4.767 4.550 0.014 0.000 0.247 141 Y C 0.591 176.457 175.900 -0.057 0.000 1.138 141 Y CA -0.369 57.703 58.100 -0.046 0.000 1.228 141 Y CB 1.097 39.534 38.460 -0.038 0.000 1.252 141 Y HN -0.146 nan 8.280 nan 0.000 0.531 142 S N 1.794 117.499 115.700 0.008 0.000 3.614 142 S HA -0.229 4.257 4.470 0.027 0.000 0.360 142 S C -0.166 174.422 174.600 -0.020 0.000 1.023 142 S CA 0.571 58.750 58.200 -0.035 0.000 1.114 142 S CB -1.225 61.963 63.200 -0.021 0.000 0.907 142 S HN 0.558 nan 8.310 nan 0.000 0.470 143 D N 0.228 120.614 120.400 -0.025 0.000 2.371 143 D HA 0.325 4.981 4.640 0.027 0.000 0.256 143 D C 1.389 177.648 176.300 -0.069 0.000 1.193 143 D CA 0.826 54.805 54.000 -0.034 0.000 0.881 143 D CB 0.867 41.638 40.800 -0.048 0.000 1.143 143 D HN 0.448 nan 8.370 nan 0.000 0.473 144 G N 2.929 111.705 108.800 -0.040 0.000 2.394 144 G HA2 -0.205 3.771 3.960 0.027 0.000 0.215 144 G HA3 -0.205 3.771 3.960 0.027 0.000 0.215 144 G C 1.444 176.312 174.900 -0.053 0.000 1.165 144 G CA 0.751 45.836 45.100 -0.025 0.000 0.784 144 G HN 0.528 nan 8.290 nan 0.000 0.535 145 T N 1.754 116.256 114.554 -0.086 0.000 2.777 145 T HA 0.047 4.413 4.350 0.027 0.000 0.266 145 T C 2.836 177.411 174.700 -0.209 0.000 1.040 145 T CA 1.392 63.404 62.100 -0.147 0.000 1.141 145 T CB -0.368 68.388 68.868 -0.187 0.000 0.868 145 T HN 0.347 nan 8.240 nan 0.000 0.444 146 A N 1.656 124.350 122.820 -0.209 0.000 1.883 146 A HA 0.039 4.375 4.320 0.027 0.000 0.217 146 A C 2.652 180.128 177.584 -0.180 0.000 1.186 146 A CA 2.042 53.946 52.037 -0.222 0.000 0.624 146 A CB -1.191 17.688 19.000 -0.201 0.000 0.822 146 A HN 0.518 nan 8.150 nan 0.000 0.444 147 A N 0.017 122.745 122.820 -0.153 0.000 1.902 147 A HA -0.196 4.141 4.320 0.027 0.000 0.217 147 A C 1.915 179.477 177.584 -0.036 0.000 1.181 147 A CA 1.862 53.823 52.037 -0.127 0.000 0.623 147 A CB -0.656 18.253 19.000 -0.152 0.000 0.818 147 A HN 0.544 nan 8.150 nan 0.000 0.443 148 N N 0.209 118.889 118.700 -0.034 0.000 2.166 148 N HA -0.099 4.657 4.740 0.027 0.000 0.186 148 N C 1.571 177.053 175.510 -0.047 0.000 1.019 148 N CA 1.358 54.391 53.050 -0.027 0.000 0.856 148 N CB -0.514 37.951 38.487 -0.037 0.000 0.993 148 N HN 0.523 nan 8.380 nan 0.000 0.426 149 L N 0.196 121.364 121.223 -0.092 0.000 2.141 149 L HA -0.040 4.316 4.340 0.027 0.000 0.209 149 L C 2.060 178.900 176.870 -0.051 0.000 1.094 149 L CA 0.586 55.374 54.840 -0.086 0.000 0.763 149 L CB -0.301 41.663 42.059 -0.159 0.000 0.908 149 L HN 0.121 nan 8.230 nan 0.000 0.437 150 L N -0.755 120.431 121.223 -0.061 0.000 2.109 150 L HA -0.184 4.172 4.340 0.027 0.000 0.207 150 L C 2.455 179.330 176.870 0.008 0.000 1.086 150 L CA 0.911 55.730 54.840 -0.035 0.000 0.760 150 L CB -0.331 41.683 42.059 -0.075 0.000 0.910 150 L HN 0.244 nan 8.230 nan 0.000 0.437 151 L N -0.307 120.923 121.223 0.013 0.000 2.046 151 L HA -0.214 4.143 4.340 0.027 0.000 0.208 151 L C 2.876 179.764 176.870 0.029 0.000 1.077 151 L CA 1.268 56.128 54.840 0.033 0.000 0.747 151 L CB -0.657 41.411 42.059 0.015 0.000 0.896 151 L HN 0.247 nan 8.230 nan 0.000 0.432 152 A N -0.334 122.495 122.820 0.015 0.000 1.933 152 A HA -0.304 4.032 4.320 0.027 0.000 0.218 152 A C 1.943 179.547 177.584 0.033 0.000 1.175 152 A CA 2.207 54.256 52.037 0.020 0.000 0.628 152 A CB -0.666 18.341 19.000 0.012 0.000 0.814 152 A HN 0.461 nan 8.150 nan 0.000 0.444 153 D N -0.960 119.465 120.400 0.041 0.000 2.117 153 D HA -0.125 4.531 4.640 0.027 0.000 0.198 153 D C 1.739 178.074 176.300 0.058 0.000 0.982 153 D CA 0.995 55.037 54.000 0.070 0.000 0.828 153 D CB -0.120 40.744 40.800 0.107 0.000 0.967 153 D HN 0.223 nan 8.370 nan 0.000 0.464 154 L N -0.056 121.198 121.223 0.051 0.000 2.046 154 L HA 0.125 4.481 4.340 0.027 0.000 0.208 154 L C 1.374 178.269 176.870 0.041 0.000 1.077 154 L CA 1.805 56.673 54.840 0.046 0.000 0.747 154 L CB -0.891 41.209 42.059 0.068 0.000 0.896 154 L HN 0.331 nan 8.230 nan 0.000 0.432 155 G N -2.342 106.483 108.800 0.042 0.000 2.725 155 G HA2 0.331 4.307 3.960 0.027 0.000 0.220 155 G HA3 0.331 4.307 3.960 0.027 0.000 0.220 155 G C 0.432 175.354 174.900 0.037 0.000 1.357 155 G CA -0.406 44.714 45.100 0.034 0.000 0.866 155 G HN 1.454 nan 8.290 nan 0.000 0.548 156 G N -1.251 107.567 108.800 0.030 0.000 2.725 156 G HA2 0.288 4.264 3.960 0.027 0.000 0.220 156 G HA3 0.288 4.264 3.960 0.027 0.000 0.220 156 G C -1.862 173.054 174.900 0.027 0.000 1.357 156 G CA 0.442 45.559 45.100 0.029 0.000 0.866 156 G HN 1.518 nan 8.290 nan 0.000 0.548 157 P HA 0.400 nan 4.420 nan 0.000 0.268 157 P C 0.967 178.280 177.300 0.021 0.000 1.208 157 P CA 1.903 65.016 63.100 0.021 0.000 0.777 157 P CB 0.390 32.103 31.700 0.021 0.000 0.875 158 G N 1.524 110.332 108.800 0.013 0.000 2.198 158 G HA2 -0.069 3.907 3.960 0.027 0.000 0.260 158 G HA3 -0.069 3.907 3.960 0.027 0.000 0.260 158 G C 0.841 175.741 174.900 -0.001 0.000 1.025 158 G CA 0.570 45.673 45.100 0.005 0.000 0.769 158 G HN 1.088 nan 8.290 nan 0.000 0.507 159 G N -1.489 107.314 108.800 0.005 0.000 2.203 159 G HA2 0.261 4.237 3.960 0.027 0.000 0.263 159 G HA3 0.261 4.237 3.960 0.027 0.000 0.263 159 G C 1.816 176.722 174.900 0.009 0.000 1.012 159 G CA 0.972 46.074 45.100 0.003 0.000 0.749 159 G HN 2.682 nan 8.290 nan 0.000 0.512 160 G N -2.365 106.451 108.800 0.025 0.000 2.195 160 G HA2 -0.074 3.902 3.960 0.027 0.000 0.224 160 G HA3 -0.074 3.902 3.960 0.027 0.000 0.224 160 G C 1.638 176.584 174.900 0.078 0.000 0.990 160 G CA 1.421 46.551 45.100 0.051 0.000 0.639 160 G HN 2.093 nan 8.290 nan 0.000 0.514 161 T N -1.178 113.398 114.554 0.037 0.000 2.821 161 T HA 0.315 4.681 4.350 0.027 0.000 0.267 161 T C 2.514 177.290 174.700 0.126 0.000 1.046 161 T CA 2.173 64.300 62.100 0.044 0.000 1.139 161 T CB -0.381 68.464 68.868 -0.040 0.000 0.871 161 T HN 1.397 nan 8.240 nan 0.000 0.454 162 A N 1.953 124.825 122.820 0.087 0.000 1.898 162 A HA 0.389 4.725 4.320 0.027 0.000 0.216 162 A C 2.839 180.483 177.584 0.100 0.000 1.181 162 A CA 1.747 53.834 52.037 0.084 0.000 0.620 162 A CB -1.404 17.628 19.000 0.053 0.000 0.819 162 A HN 0.733 nan 8.150 nan 0.000 0.442 163 A N -1.129 121.755 122.820 0.107 0.000 1.933 163 A HA -0.053 4.283 4.320 0.027 0.000 0.218 163 A C 2.054 179.730 177.584 0.154 0.000 1.175 163 A CA 1.549 53.653 52.037 0.112 0.000 0.628 163 A CB -0.743 18.315 19.000 0.097 0.000 0.814 163 A HN 0.713 nan 8.150 nan 0.000 0.444 164 F N 1.352 121.336 119.950 0.057 0.000 2.069 164 F HA -0.198 4.346 4.527 0.028 0.000 0.298 164 F C 2.453 178.322 175.800 0.116 0.000 1.113 164 F CA 2.437 60.485 58.000 0.082 0.000 1.214 164 F CB -0.577 38.443 39.000 0.033 0.000 0.978 164 F HN 0.207 nan 8.300 nan 0.000 0.474 165 T N -0.023 114.593 114.554 0.104 0.000 2.746 165 T HA -0.115 4.251 4.350 0.027 0.000 0.267 165 T C 2.122 176.791 174.700 -0.052 0.000 1.039 165 T CA 1.333 63.440 62.100 0.010 0.000 1.142 165 T CB -1.205 67.735 68.868 0.119 0.000 0.866 165 T HN 0.498 nan 8.240 nan 0.000 0.444 166 G N -0.136 108.666 108.800 0.003 0.000 2.442 166 G HA2 -0.259 3.717 3.960 0.027 0.000 0.219 166 G HA3 -0.259 3.717 3.960 0.027 0.000 0.219 166 G C 1.333 176.218 174.900 -0.024 0.000 1.141 166 G CA 0.771 45.871 45.100 -0.000 0.000 0.763 166 G HN 0.581 nan 8.290 nan 0.000 0.554 167 Y N 1.001 121.206 120.300 -0.158 0.000 2.145 167 Y HA -0.075 4.491 4.550 0.026 0.000 0.286 167 Y C 2.649 178.410 175.900 -0.231 0.000 1.145 167 Y CA 1.359 59.341 58.100 -0.197 0.000 1.148 167 Y CB -0.122 38.209 38.460 -0.214 0.000 0.981 167 Y HN 0.102 nan 8.280 nan 0.000 0.507 168 L N -0.176 120.836 121.223 -0.351 0.000 2.042 168 L HA -0.262 4.094 4.340 0.027 0.000 0.210 168 L C 2.594 179.311 176.870 -0.254 0.000 1.076 168 L CA 1.173 55.814 54.840 -0.333 0.000 0.749 168 L CB -0.618 41.303 42.059 -0.230 0.000 0.893 168 L HN 0.204 nan 8.230 nan 0.000 0.432 169 R N 0.261 120.652 120.500 -0.181 0.000 2.105 169 R HA -0.137 4.219 4.340 0.027 0.000 0.239 169 R C 2.518 178.722 176.300 -0.161 0.000 1.135 169 R CA 1.718 57.738 56.100 -0.133 0.000 0.967 169 R CB -1.009 29.242 30.300 -0.082 0.000 0.861 169 R HN 0.531 nan 8.270 nan 0.000 0.442 170 S N 0.469 116.039 115.700 -0.217 0.000 2.447 170 S HA -0.017 4.469 4.470 0.027 0.000 0.233 170 S C 1.805 176.249 174.600 -0.260 0.000 1.006 170 S CA 0.621 58.688 58.200 -0.221 0.000 0.957 170 S CB -0.231 62.826 63.200 -0.238 0.000 0.773 170 S HN 0.269 nan 8.310 nan 0.000 0.507 171 L N 0.973 122.000 121.223 -0.327 0.000 2.629 171 L HA 0.388 4.744 4.340 0.027 0.000 0.230 171 L C 1.704 178.471 176.870 -0.173 0.000 1.151 171 L CA 0.220 54.899 54.840 -0.269 0.000 0.924 171 L CB -0.552 41.305 42.059 -0.337 0.000 1.137 171 L HN 0.558 nan 8.230 nan 0.000 0.457 172 G N 0.286 108.995 108.800 -0.150 0.000 2.143 172 G HA2 -0.296 3.680 3.960 0.027 0.000 0.249 172 G HA3 -0.296 3.680 3.960 0.027 0.000 0.249 172 G C 0.045 174.876 174.900 -0.115 0.000 0.981 172 G CA 0.247 45.279 45.100 -0.113 0.000 0.665 172 G HN 0.421 nan 8.290 nan 0.000 0.528 173 D N 1.212 121.536 120.400 -0.126 0.000 2.365 173 D HA 0.463 5.119 4.640 0.027 0.000 0.237 173 D C 1.679 177.925 176.300 -0.091 0.000 1.190 173 D CA 0.484 54.416 54.000 -0.113 0.000 0.867 173 D CB 0.493 41.234 40.800 -0.097 0.000 1.050 173 D HN 0.290 nan 8.370 nan 0.000 0.491 174 T N 0.133 114.634 114.554 -0.089 0.000 3.105 174 T HA 0.128 4.494 4.350 0.027 0.000 0.253 174 T C 1.340 176.006 174.700 -0.057 0.000 1.047 174 T CA -0.112 61.948 62.100 -0.066 0.000 0.944 174 T CB 0.283 69.112 68.868 -0.064 0.000 1.016 174 T HN 0.146 nan 8.240 nan 0.000 0.544 175 V N 0.702 120.576 119.914 -0.067 0.000 2.627 175 V HA 0.175 4.311 4.120 0.027 0.000 0.239 175 V C 1.363 177.438 176.094 -0.031 0.000 1.077 175 V CA 0.355 62.617 62.300 -0.064 0.000 1.103 175 V CB -0.066 31.694 31.823 -0.105 0.000 0.802 175 V HN 0.420 nan 8.190 nan 0.000 0.482 176 S N 2.046 117.742 115.700 -0.007 0.000 2.579 176 S HA 0.462 4.948 4.470 0.027 0.000 0.275 176 S C -0.009 174.695 174.600 0.172 0.000 1.345 176 S CA -0.247 57.997 58.200 0.072 0.000 1.031 176 S CB 0.275 63.592 63.200 0.195 0.000 0.892 176 S HN 0.663 nan 8.310 nan 0.000 0.529 177 R N 0.363 121.035 120.500 0.287 0.000 2.566 177 R HA 0.675 5.031 4.340 0.027 0.000 0.271 177 R C -2.094 174.428 176.300 0.369 0.000 1.071 177 R CA -0.946 55.316 56.100 0.269 0.000 0.915 177 R CB 0.727 31.106 30.300 0.131 0.000 1.228 177 R HN 0.430 nan 8.270 nan 0.000 0.449 178 L N 1.803 123.192 121.223 0.277 0.000 2.341 178 L HA 0.473 4.829 4.340 0.027 0.000 0.278 178 L C -0.857 176.021 176.870 0.014 0.000 1.005 178 L CA 0.191 55.072 54.840 0.068 0.000 0.818 178 L CB 2.031 43.988 42.059 -0.171 0.000 1.259 178 L HN 0.873 nan 8.230 nan 0.000 0.418 179 D N 2.633 123.010 120.400 -0.039 0.000 2.473 179 D HA 0.458 5.114 4.640 0.027 0.000 0.242 179 D C -0.265 175.999 176.300 -0.060 0.000 1.106 179 D CA 0.461 54.445 54.000 -0.026 0.000 0.854 179 D CB 0.858 41.658 40.800 -0.001 0.000 1.192 179 D HN 0.586 nan 8.370 nan 0.000 0.503 180 A N 0.504 123.256 122.820 -0.113 0.000 2.532 180 A HA 0.639 4.975 4.320 0.027 0.000 0.290 180 A C -0.798 176.669 177.584 -0.195 0.000 1.143 180 A CA -0.810 51.161 52.037 -0.110 0.000 0.728 180 A CB 1.360 20.321 19.000 -0.066 0.000 1.317 180 A HN 0.061 nan 8.150 nan 0.000 0.414 181 E N 0.468 120.583 120.200 -0.141 0.000 2.601 181 E HA 0.725 5.091 4.350 0.027 0.000 0.250 181 E C 0.180 176.728 176.600 -0.086 0.000 1.099 181 E CA -0.652 55.657 56.400 -0.151 0.000 0.968 181 E CB 1.037 30.687 29.700 -0.084 0.000 1.290 181 E HN 0.890 nan 8.360 nan 0.000 0.505 182 A N 1.142 123.944 122.820 -0.030 0.000 2.425 182 A HA 0.226 4.562 4.320 0.027 0.000 0.249 182 A C -1.629 175.958 177.584 0.005 0.000 1.084 182 A CA -1.147 50.895 52.037 0.008 0.000 0.781 182 A CB -0.088 18.937 19.000 0.041 0.000 1.019 182 A HN 0.617 nan 8.150 nan 0.000 0.490 183 P HA 0.023 nan 4.420 nan 0.000 0.235 183 P C 0.550 177.871 177.300 0.035 0.000 1.177 183 P CA 0.596 63.715 63.100 0.031 0.000 0.785 183 P CB 0.355 32.079 31.700 0.040 0.000 0.885 184 E N 1.110 121.323 120.200 0.022 0.000 2.160 184 E HA -0.151 4.215 4.350 0.027 0.000 0.195 184 E C 1.985 178.602 176.600 0.027 0.000 0.991 184 E CA 0.994 57.412 56.400 0.031 0.000 0.810 184 E CB -0.974 28.733 29.700 0.012 0.000 0.742 184 E HN 0.211 nan 8.360 nan 0.000 0.466 185 L N -0.037 121.179 121.223 -0.012 0.000 2.265 185 L HA -0.033 4.323 4.340 0.027 0.000 0.215 185 L C 0.812 177.702 176.870 0.033 0.000 1.117 185 L CA 1.683 56.504 54.840 -0.031 0.000 0.782 185 L CB -1.081 40.884 42.059 -0.157 0.000 0.914 185 L HN 0.039 nan 8.230 nan 0.000 0.441 186 N N 1.150 119.884 118.700 0.057 0.000 2.412 186 N HA 0.014 4.770 4.740 0.027 0.000 0.184 186 N C 1.361 176.930 175.510 0.098 0.000 1.101 186 N CA 0.387 53.483 53.050 0.076 0.000 0.881 186 N CB 0.147 38.668 38.487 0.057 0.000 0.969 186 N HN 0.563 nan 8.380 nan 0.000 0.459 187 R N 0.227 120.805 120.500 0.131 0.000 2.397 187 R HA 0.149 4.505 4.340 0.027 0.000 0.241 187 R C -0.498 175.974 176.300 0.286 0.000 0.914 187 R CA -0.267 55.975 56.100 0.238 0.000 1.071 187 R CB 0.655 31.111 30.300 0.260 0.000 1.116 187 R HN 0.102 nan 8.270 nan 0.000 0.524 188 D N 2.967 123.461 120.400 0.157 0.000 2.424 188 D HA 0.064 4.720 4.640 0.027 0.000 0.244 188 D C -2.238 174.061 176.300 -0.002 0.000 1.134 188 D CA -1.106 52.944 54.000 0.082 0.000 0.881 188 D CB 0.819 41.636 40.800 0.028 0.000 1.191 188 D HN -0.118 nan 8.370 nan 0.000 0.445 189 P HA 0.070 nan 4.420 nan 0.000 0.266 189 P C -2.436 174.625 177.300 -0.398 0.000 1.193 189 P CA -0.742 62.178 63.100 -0.299 0.000 0.770 189 P CB -0.259 31.367 31.700 -0.124 0.000 0.836 190 P HA -0.015 nan 4.420 nan 0.000 0.263 190 P C 1.111 178.267 177.300 -0.240 0.000 1.175 190 P CA 1.635 64.502 63.100 -0.389 0.000 0.761 190 P CB 0.006 31.485 31.700 -0.369 0.000 0.794 191 G N 2.085 110.764 108.800 -0.203 0.000 2.299 191 G HA2 -0.240 3.736 3.960 0.027 0.000 0.237 191 G HA3 -0.240 3.736 3.960 0.027 0.000 0.237 191 G C 0.301 175.126 174.900 -0.125 0.000 1.027 191 G CA 0.031 45.035 45.100 -0.159 0.000 0.619 191 G HN 0.637 nan 8.290 nan 0.000 0.513 192 D N 1.319 121.649 120.400 -0.116 0.000 2.455 192 D HA 0.194 4.850 4.640 0.027 0.000 0.241 192 D C 1.357 177.617 176.300 -0.066 0.000 1.138 192 D CA 0.304 54.258 54.000 -0.077 0.000 0.877 192 D CB 0.471 41.234 40.800 -0.062 0.000 1.187 192 D HN 0.566 nan 8.370 nan 0.000 0.451 193 E N 2.507 122.679 120.200 -0.048 0.000 2.442 193 E HA -0.013 4.353 4.350 0.027 0.000 0.195 193 E C 0.325 176.920 176.600 -0.009 0.000 1.030 193 E CA 0.024 56.401 56.400 -0.038 0.000 0.869 193 E CB 0.417 30.096 29.700 -0.035 0.000 0.857 193 E HN 0.283 nan 8.360 nan 0.000 0.505 194 R N 1.989 122.488 120.500 -0.001 0.000 2.640 194 R HA -0.052 4.304 4.340 0.027 0.000 0.270 194 R C -0.102 176.223 176.300 0.042 0.000 1.024 194 R CA 0.398 56.510 56.100 0.020 0.000 1.085 194 R CB 0.145 30.452 30.300 0.012 0.000 0.963 194 R HN 0.064 nan 8.270 nan 0.000 0.426 195 D N 0.101 120.549 120.400 0.081 0.000 2.772 195 D HA -0.158 4.498 4.640 0.027 0.000 0.233 195 D C -0.225 176.205 176.300 0.218 0.000 1.143 195 D CA 1.778 55.872 54.000 0.155 0.000 0.700 195 D CB -1.195 39.645 40.800 0.067 0.000 1.076 195 D HN 0.729 nan 8.370 nan 0.000 0.430 196 T N -3.822 110.795 114.554 0.106 0.000 2.940 196 T HA 0.695 5.062 4.350 0.027 0.000 0.288 196 T C 0.173 174.667 174.700 -0.343 0.000 1.033 196 T CA -0.468 61.582 62.100 -0.083 0.000 1.033 196 T CB 3.332 72.160 68.868 -0.067 0.000 1.079 196 T HN 0.033 nan 8.240 nan 0.000 0.496 197 T N -0.007 114.218 114.554 -0.548 0.000 2.693 197 T HA 0.804 5.170 4.350 0.027 0.000 0.278 197 T C -0.821 173.756 174.700 -0.206 0.000 0.994 197 T CA -0.231 61.551 62.100 -0.530 0.000 1.033 197 T CB 1.424 69.694 68.868 -0.997 0.000 1.342 197 T HN 1.206 nan 8.240 nan 0.000 0.538 198 T N -0.521 113.950 114.554 -0.137 0.000 2.916 198 T HA 0.588 4.954 4.350 0.027 0.000 0.292 198 T C -2.305 172.372 174.700 -0.037 0.000 1.055 198 T CA -1.710 60.386 62.100 -0.007 0.000 1.009 198 T CB 1.420 70.283 68.868 -0.009 0.000 1.118 198 T HN 0.268 nan 8.240 nan 0.000 0.497 199 P HA -0.150 nan 4.420 nan 0.000 0.216 199 P C 1.257 178.555 177.300 -0.003 0.000 1.153 199 P CA 1.325 64.410 63.100 -0.025 0.000 0.858 199 P CB -0.138 31.544 31.700 -0.030 0.000 0.789 200 H N -0.640 118.253 119.070 -0.295 0.000 2.290 200 H HA -0.134 4.438 4.556 0.026 0.000 0.298 200 H C 1.859 176.950 175.328 -0.395 0.000 1.087 200 H CA 1.270 56.877 56.048 -0.735 0.000 1.291 200 H CB -0.175 29.155 29.762 -0.720 0.000 1.369 200 H HN -0.000 nan 8.280 nan 0.000 0.492 201 A N 0.811 123.500 122.820 -0.218 0.000 1.877 201 A HA -0.159 4.177 4.320 0.027 0.000 0.216 201 A C 2.339 179.877 177.584 -0.077 0.000 1.186 201 A CA 1.557 53.470 52.037 -0.206 0.000 0.620 201 A CB -0.656 18.240 19.000 -0.173 0.000 0.822 201 A HN 0.492 nan 8.150 nan 0.000 0.443 202 I N -0.196 120.357 120.570 -0.029 0.000 2.394 202 I HA -0.096 4.090 4.170 0.027 0.000 0.251 202 I C 2.537 178.703 176.117 0.082 0.000 1.136 202 I CA 1.041 62.376 61.300 0.059 0.000 1.425 202 I CB -0.477 37.571 38.000 0.080 0.000 1.079 202 I HN 0.286 nan 8.210 nan 0.000 0.425 203 A N 0.192 123.067 122.820 0.092 0.000 1.902 203 A HA -0.141 4.195 4.320 0.027 0.000 0.217 203 A C 2.280 179.945 177.584 0.134 0.000 1.181 203 A CA 1.702 53.832 52.037 0.155 0.000 0.623 203 A CB -0.896 18.299 19.000 0.325 0.000 0.818 203 A HN 0.475 nan 8.150 nan 0.000 0.443 204 L N -0.706 120.578 121.223 0.102 0.000 2.156 204 L HA -0.118 4.238 4.340 0.027 0.000 0.208 204 L C 2.492 179.378 176.870 0.027 0.000 1.095 204 L CA 0.720 55.600 54.840 0.067 0.000 0.770 204 L CB -0.584 41.484 42.059 0.015 0.000 0.914 204 L HN 0.233 nan 8.230 nan 0.000 0.439 205 V N 0.071 119.997 119.914 0.020 0.000 2.261 205 V HA -0.302 3.834 4.120 0.027 0.000 0.246 205 V C 2.414 178.539 176.094 0.052 0.000 1.047 205 V CA 1.733 64.044 62.300 0.019 0.000 1.015 205 V CB -0.397 31.454 31.823 0.046 0.000 0.642 205 V HN 0.291 nan 8.190 nan 0.000 0.446 206 L N -0.102 121.169 121.223 0.080 0.000 2.079 206 L HA -0.227 4.129 4.340 0.027 0.000 0.210 206 L C 2.507 179.412 176.870 0.058 0.000 1.081 206 L CA 2.239 57.129 54.840 0.083 0.000 0.752 206 L CB -0.825 41.285 42.059 0.086 0.000 0.896 206 L HN 0.440 nan 8.230 nan 0.000 0.433 207 Q N -1.067 118.760 119.800 0.045 0.000 2.061 207 Q HA -0.288 4.068 4.340 0.027 0.000 0.204 207 Q C 2.214 178.229 176.000 0.025 0.000 0.984 207 Q CA 2.251 58.069 55.803 0.024 0.000 0.846 207 Q CB -0.137 28.621 28.738 0.033 0.000 0.902 207 Q HN 0.655 nan 8.270 nan 0.000 0.421 208 Q N -0.116 119.698 119.800 0.024 0.000 2.084 208 Q HA -0.148 4.208 4.340 0.027 0.000 0.202 208 Q C 2.237 178.259 176.000 0.038 0.000 0.978 208 Q CA 1.399 57.211 55.803 0.015 0.000 0.844 208 Q CB -0.043 28.685 28.738 -0.017 0.000 0.898 208 Q HN 0.436 nan 8.270 nan 0.000 0.426 209 L N -0.485 120.774 121.223 0.060 0.000 2.056 209 L HA -0.147 4.209 4.340 0.027 0.000 0.207 209 L C 2.184 179.116 176.870 0.103 0.000 1.078 209 L CA 0.844 55.742 54.840 0.097 0.000 0.749 209 L CB -0.237 41.899 42.059 0.128 0.000 0.901 209 L HN 0.098 nan 8.230 nan 0.000 0.433 210 V N -0.950 119.023 119.914 0.099 0.000 2.672 210 V HA -0.051 4.085 4.120 0.027 0.000 0.242 210 V C 1.936 178.107 176.094 0.129 0.000 1.059 210 V CA 0.886 63.264 62.300 0.129 0.000 1.081 210 V CB 0.273 32.184 31.823 0.146 0.000 0.752 210 V HN 0.280 nan 8.190 nan 0.000 0.472 211 L N -0.626 120.644 121.223 0.077 0.000 2.470 211 L HA 0.401 4.757 4.340 0.027 0.000 0.219 211 L C 1.568 178.466 176.870 0.047 0.000 1.071 211 L CA 0.713 55.591 54.840 0.063 0.000 0.850 211 L CB -0.277 41.779 42.059 -0.006 0.000 1.040 211 L HN 0.424 nan 8.230 nan 0.000 0.475 212 G N -0.815 108.009 108.800 0.039 0.000 2.641 212 G HA2 0.111 4.087 3.960 0.027 0.000 0.239 212 G HA3 0.111 4.087 3.960 0.027 0.000 0.239 212 G C 0.167 175.089 174.900 0.037 0.000 1.402 212 G CA -0.376 44.742 45.100 0.029 0.000 1.046 212 G HN 0.031 nan 8.290 nan 0.000 0.565 213 N N 0.147 118.864 118.700 0.028 0.000 2.275 213 N HA 0.166 4.922 4.740 0.027 0.000 0.236 213 N C 1.644 177.178 175.510 0.040 0.000 1.154 213 N CA 0.357 53.428 53.050 0.035 0.000 0.866 213 N CB 1.071 39.575 38.487 0.027 0.000 1.093 213 N HN 0.431 nan 8.380 nan 0.000 0.515 214 A N 0.397 123.238 122.820 0.035 0.000 1.940 214 A HA -0.019 4.317 4.320 0.027 0.000 0.219 214 A C 0.956 178.598 177.584 0.097 0.000 1.176 214 A CA 1.028 53.084 52.037 0.031 0.000 0.631 214 A CB -0.065 18.943 19.000 0.013 0.000 0.814 214 A HN 0.237 nan 8.150 nan 0.000 0.446 215 L N -0.043 121.249 121.223 0.115 0.000 2.342 215 L HA 0.396 4.752 4.340 0.027 0.000 0.271 215 L C -2.404 174.527 176.870 0.102 0.000 1.008 215 L CA -2.592 52.334 54.840 0.144 0.000 0.818 215 L CB 1.887 44.031 42.059 0.141 0.000 1.296 215 L HN -0.004 nan 8.230 nan 0.000 0.427 216 P HA 0.115 nan 4.420 nan 0.000 0.269 216 P C -2.324 175.003 177.300 0.045 0.000 1.215 216 P CA -1.304 61.833 63.100 0.061 0.000 0.780 216 P CB 0.114 31.844 31.700 0.050 0.000 0.898 217 P HA -0.233 nan 4.420 nan 0.000 0.217 217 P C 1.101 178.402 177.300 0.002 0.000 1.151 217 P CA 1.778 64.888 63.100 0.016 0.000 0.849 217 P CB -0.172 31.532 31.700 0.007 0.000 0.787 218 D N -0.069 120.330 120.400 -0.002 0.000 2.117 218 D HA -0.167 4.489 4.640 0.027 0.000 0.198 218 D C 1.510 177.795 176.300 -0.026 0.000 0.982 218 D CA 1.510 55.497 54.000 -0.021 0.000 0.828 218 D CB -0.969 39.820 40.800 -0.019 0.000 0.967 218 D HN 0.176 nan 8.370 nan 0.000 0.464 219 K N -0.012 120.391 120.400 0.006 0.000 2.103 219 K HA -0.014 4.322 4.320 0.027 0.000 0.204 219 K C 2.428 179.047 176.600 0.031 0.000 1.052 219 K CA 0.574 56.876 56.287 0.025 0.000 0.945 219 K CB 0.017 32.558 32.500 0.068 0.000 0.722 219 K HN 0.056 nan 8.250 nan 0.000 0.443 220 R N 1.213 121.737 120.500 0.040 0.000 2.091 220 R HA -0.151 4.205 4.340 0.027 0.000 0.238 220 R C 2.221 178.530 176.300 0.016 0.000 1.136 220 R CA 1.525 57.656 56.100 0.051 0.000 0.959 220 R CB -0.249 30.085 30.300 0.057 0.000 0.856 220 R HN 0.191 nan 8.270 nan 0.000 0.437 221 A N 1.119 123.921 122.820 -0.029 0.000 1.902 221 A HA -0.138 4.198 4.320 0.027 0.000 0.217 221 A C 2.220 179.708 177.584 -0.159 0.000 1.181 221 A CA 1.207 53.197 52.037 -0.079 0.000 0.623 221 A CB -0.526 18.420 19.000 -0.090 0.000 0.818 221 A HN 0.350 nan 8.150 nan 0.000 0.443 222 L N -1.182 119.910 121.223 -0.217 0.000 1.989 222 L HA -0.208 4.148 4.340 0.027 0.000 0.211 222 L C 2.588 179.222 176.870 -0.393 0.000 1.071 222 L CA 1.525 56.074 54.840 -0.484 0.000 0.749 222 L CB -0.541 41.237 42.059 -0.467 0.000 0.890 222 L HN 0.505 nan 8.230 nan 0.000 0.431 223 L N -0.706 120.513 121.223 -0.008 0.000 2.012 223 L HA -0.212 4.144 4.340 0.027 0.000 0.210 223 L C 2.465 179.430 176.870 0.159 0.000 1.073 223 L CA 2.219 57.191 54.840 0.220 0.000 0.748 223 L CB -0.805 41.374 42.059 0.199 0.000 0.891 223 L HN 0.183 nan 8.230 nan 0.000 0.431 224 T N -0.483 114.116 114.554 0.075 0.000 2.684 224 T HA -0.186 4.180 4.350 0.027 0.000 0.267 224 T C 1.522 176.245 174.700 0.039 0.000 1.036 224 T CA 1.642 63.791 62.100 0.082 0.000 1.148 224 T CB -0.451 68.454 68.868 0.061 0.000 0.863 224 T HN 0.388 nan 8.240 nan 0.000 0.436 225 D N -0.070 120.291 120.400 -0.065 0.000 2.117 225 D HA -0.078 4.578 4.640 0.027 0.000 0.197 225 D C 1.883 178.180 176.300 -0.004 0.000 0.987 225 D CA 0.715 54.651 54.000 -0.107 0.000 0.829 225 D CB -0.233 40.414 40.800 -0.254 0.000 0.961 225 D HN 0.419 nan 8.370 nan 0.000 0.460 226 W N 0.761 122.063 121.300 0.003 0.000 2.335 226 W HA -0.054 4.621 4.660 0.026 0.000 0.311 226 W C 2.379 178.893 176.519 -0.008 0.000 1.213 226 W CA 0.626 57.968 57.345 -0.004 0.000 1.274 226 W CB -0.999 28.460 29.460 -0.003 0.000 1.148 226 W HN 0.103 nan 8.180 nan 0.000 0.498 227 M N -0.184 119.562 119.600 0.244 0.000 2.159 227 M HA -0.147 4.349 4.480 0.027 0.000 0.263 227 M C 2.273 178.638 176.300 0.108 0.000 1.063 227 M CA 1.891 57.279 55.300 0.147 0.000 1.110 227 M CB -0.763 31.924 32.600 0.145 0.000 1.374 227 M HN -0.091 nan 8.290 nan 0.000 0.411 228 A N 0.442 123.320 122.820 0.098 0.000 1.972 228 A HA -0.114 4.222 4.320 0.027 0.000 0.219 228 A C 1.978 179.590 177.584 0.046 0.000 1.169 228 A CA 1.364 53.438 52.037 0.062 0.000 0.635 228 A CB -0.444 18.566 19.000 0.018 0.000 0.810 228 A HN 0.471 nan 8.150 nan 0.000 0.446 229 R N -0.310 120.226 120.500 0.060 0.000 2.427 229 R HA 0.082 4.438 4.340 0.027 0.000 0.262 229 R C 0.026 176.328 176.300 0.003 0.000 0.943 229 R CA -0.241 55.885 56.100 0.043 0.000 1.081 229 R CB -0.220 30.127 30.300 0.078 0.000 1.166 229 R HN 0.518 nan 8.270 nan 0.000 0.534 230 N N 1.220 119.919 118.700 -0.002 0.000 2.412 230 N HA -0.091 4.665 4.740 0.027 0.000 0.254 230 N C 1.017 176.453 175.510 -0.122 0.000 1.232 230 N CA 0.697 53.705 53.050 -0.071 0.000 0.880 230 N CB 1.081 39.549 38.487 -0.032 0.000 1.076 230 N HN 0.083 nan 8.380 nan 0.000 0.458 231 T N -1.740 112.667 114.554 -0.245 0.000 3.069 231 T HA 0.014 4.380 4.350 0.027 0.000 0.252 231 T C 1.238 175.853 174.700 -0.142 0.000 1.053 231 T CA 0.725 62.684 62.100 -0.235 0.000 0.964 231 T CB -0.482 68.122 68.868 -0.441 0.000 1.005 231 T HN 0.575 nan 8.240 nan 0.000 0.532 232 T N -2.493 111.991 114.554 -0.117 0.000 3.040 232 T HA 0.369 4.735 4.350 0.027 0.000 0.250 232 T C 1.770 176.453 174.700 -0.029 0.000 1.058 232 T CA 0.377 62.441 62.100 -0.060 0.000 0.988 232 T CB 0.032 68.868 68.868 -0.053 0.000 0.993 232 T HN 0.355 nan 8.240 nan 0.000 0.519 233 G N 0.269 109.054 108.800 -0.025 0.000 3.393 233 G HA2 0.514 4.490 3.960 0.027 0.000 0.255 233 G HA3 0.514 4.490 3.960 0.027 0.000 0.255 233 G C 1.385 176.289 174.900 0.006 0.000 1.097 233 G CA 0.251 45.347 45.100 -0.005 0.000 0.780 233 G HN 0.551 nan 8.290 nan 0.000 0.540 234 A N 1.107 123.930 122.820 0.005 0.000 2.024 234 A HA 0.012 4.348 4.320 0.027 0.000 0.220 234 A C 1.999 179.595 177.584 0.020 0.000 1.164 234 A CA 1.204 53.251 52.037 0.016 0.000 0.643 234 A CB -0.108 18.900 19.000 0.013 0.000 0.806 234 A HN 0.326 nan 8.150 nan 0.000 0.451 235 K N -1.226 119.182 120.400 0.013 0.000 2.399 235 K HA 0.212 4.548 4.320 0.027 0.000 0.204 235 K C 0.998 177.600 176.600 0.003 0.000 1.023 235 K CA -0.155 56.139 56.287 0.011 0.000 1.127 235 K CB 0.538 33.044 32.500 0.009 0.000 0.856 235 K HN 0.388 nan 8.250 nan 0.000 0.514 236 R N 0.081 120.586 120.500 0.008 0.000 2.188 236 R HA 0.356 4.712 4.340 0.027 0.000 0.118 236 R C 1.740 178.056 176.300 0.027 0.000 1.695 236 R CA -0.582 55.519 56.100 0.001 0.000 1.482 236 R CB -0.282 30.013 30.300 -0.008 0.000 1.232 236 R HN -0.108 nan 8.270 nan 0.000 0.459 237 I N 1.553 122.147 120.570 0.041 0.000 2.208 237 I HA -0.273 3.913 4.170 0.027 0.000 0.245 237 I C 2.650 178.864 176.117 0.162 0.000 1.097 237 I CA 1.269 62.631 61.300 0.102 0.000 1.363 237 I CB -0.273 37.766 38.000 0.066 0.000 1.051 237 I HN 0.311 nan 8.210 nan 0.000 0.413 238 R N 1.850 122.407 120.500 0.095 0.000 2.119 238 R HA -0.221 4.135 4.340 0.027 0.000 0.246 238 R C 2.128 178.495 176.300 0.112 0.000 1.146 238 R CA 2.138 58.300 56.100 0.103 0.000 0.962 238 R CB -0.782 29.557 30.300 0.065 0.000 0.863 238 R HN 0.393 nan 8.270 nan 0.000 0.442 239 A N -1.010 121.853 122.820 0.072 0.000 2.067 239 A HA 0.050 4.386 4.320 0.027 0.000 0.219 239 A C 2.152 179.748 177.584 0.020 0.000 1.158 239 A CA 1.394 53.456 52.037 0.042 0.000 0.661 239 A CB -0.791 18.222 19.000 0.021 0.000 0.801 239 A HN 0.545 nan 8.150 nan 0.000 0.452 240 G N -2.115 106.703 108.800 0.031 0.000 2.838 240 G HA2 0.342 4.318 3.960 0.027 0.000 0.210 240 G HA3 0.342 4.318 3.960 0.027 0.000 0.210 240 G C 0.119 174.847 174.900 -0.287 0.000 1.153 240 G CA -0.149 44.890 45.100 -0.102 0.000 0.778 240 G HN 0.287 nan 8.290 nan 0.000 0.539 241 F N 0.850 120.700 119.950 -0.167 0.000 2.450 241 F HA 0.470 5.011 4.527 0.023 0.000 0.332 241 F C -1.990 173.718 175.800 -0.152 0.000 1.093 241 F CA -2.562 55.269 58.000 -0.280 0.000 1.003 241 F CB 1.908 40.743 39.000 -0.275 0.000 1.151 241 F HN -0.184 nan 8.300 nan 0.000 0.474 242 P HA 0.053 nan 4.420 nan 0.000 0.268 242 P C 0.123 177.574 177.300 0.252 0.000 1.208 242 P CA 0.123 63.293 63.100 0.116 0.000 0.777 242 P CB 0.718 32.525 31.700 0.179 0.000 0.875 243 A N 2.829 125.761 122.820 0.186 0.000 1.986 243 A HA -0.226 4.110 4.320 0.027 0.000 0.220 243 A C 1.511 179.220 177.584 0.208 0.000 1.171 243 A CA 2.151 54.290 52.037 0.171 0.000 0.640 243 A CB -1.191 17.876 19.000 0.112 0.000 0.811 243 A HN 0.684 nan 8.150 nan 0.000 0.451 244 D N -2.542 118.010 120.400 0.254 0.000 2.349 244 D HA -0.011 4.645 4.640 0.027 0.000 0.224 244 D C -0.077 176.358 176.300 0.226 0.000 1.029 244 D CA -0.146 53.974 54.000 0.200 0.000 0.879 244 D CB -0.400 40.481 40.800 0.136 0.000 0.906 244 D HN 0.518 nan 8.370 nan 0.000 0.528 245 W N 1.749 123.128 121.300 0.132 0.000 2.351 245 W HA 0.361 5.037 4.660 0.027 0.000 0.311 245 W C 0.864 177.460 176.519 0.129 0.000 1.168 245 W CA -0.978 56.463 57.345 0.160 0.000 1.200 245 W CB 0.898 30.492 29.460 0.224 0.000 1.221 245 W HN -0.337 nan 8.180 nan 0.000 0.519 246 K N 2.526 123.123 120.400 0.328 0.000 2.322 246 K HA 0.428 4.764 4.320 0.027 0.000 0.283 246 K C -1.090 175.705 176.600 0.325 0.000 1.042 246 K CA -0.196 56.250 56.287 0.266 0.000 0.958 246 K CB 0.607 33.211 32.500 0.173 0.000 0.984 246 K HN 0.346 nan 8.250 nan 0.000 0.473 247 V N 6.740 126.782 119.914 0.212 0.000 2.531 247 V HA 0.401 4.537 4.120 0.027 0.000 0.301 247 V C -0.153 176.034 176.094 0.155 0.000 1.034 247 V CA -0.911 61.475 62.300 0.143 0.000 0.865 247 V CB 1.297 33.149 31.823 0.049 0.000 0.995 247 V HN 0.734 nan 8.190 nan 0.000 0.424 248 I N 2.312 122.996 120.570 0.190 0.000 2.530 248 I HA 0.951 5.137 4.170 0.027 0.000 0.297 248 I C -1.131 175.046 176.117 0.101 0.000 1.011 248 I CA -0.245 61.151 61.300 0.160 0.000 1.107 248 I CB 2.258 40.401 38.000 0.239 0.000 1.285 248 I HN 0.747 nan 8.210 nan 0.000 0.436 249 D N 4.076 124.521 120.400 0.074 0.000 2.639 249 D HA 0.449 5.105 4.640 0.027 0.000 0.271 249 D C -1.693 174.632 176.300 0.040 0.000 1.254 249 D CA -0.736 53.294 54.000 0.049 0.000 0.810 249 D CB 2.435 43.252 40.800 0.028 0.000 1.351 249 D HN 0.575 nan 8.370 nan 0.000 0.427 250 K N 0.444 120.865 120.400 0.034 0.000 2.565 250 K HA 0.436 4.772 4.320 0.027 0.000 0.249 250 K C -0.901 175.712 176.600 0.021 0.000 0.958 250 K CA -0.310 55.989 56.287 0.019 0.000 0.806 250 K CB 1.547 34.061 32.500 0.023 0.000 1.194 250 K HN 0.600 nan 8.250 nan 0.000 0.434 251 T N -0.061 114.496 114.554 0.006 0.000 2.902 251 T HA 0.835 5.201 4.350 0.027 0.000 0.280 251 T C 0.313 175.030 174.700 0.029 0.000 0.992 251 T CA -0.709 61.399 62.100 0.013 0.000 1.015 251 T CB 1.603 70.472 68.868 0.001 0.000 1.044 251 T HN 0.577 nan 8.240 nan 0.000 0.520 252 G N 0.054 108.879 108.800 0.042 0.000 2.682 252 G HA2 0.602 4.578 3.960 0.027 0.000 0.300 252 G HA3 0.602 4.578 3.960 0.027 0.000 0.300 252 G C -1.227 173.705 174.900 0.053 0.000 1.391 252 G CA -0.795 44.346 45.100 0.069 0.000 0.990 252 G HN 0.868 nan 8.290 nan 0.000 0.501 253 T N -0.084 114.502 114.554 0.054 0.000 2.933 253 T HA 0.834 5.201 4.350 0.027 0.000 0.305 253 T C 0.169 174.894 174.700 0.042 0.000 1.092 253 T CA -0.078 62.045 62.100 0.039 0.000 1.008 253 T CB 2.039 70.920 68.868 0.022 0.000 1.102 253 T HN 1.187 nan 8.240 nan 0.000 0.469 254 G N 0.864 109.682 108.800 0.030 0.000 2.782 254 G HA2 0.613 4.589 3.960 0.027 0.000 0.304 254 G HA3 0.613 4.589 3.960 0.027 0.000 0.304 254 G C -1.557 173.312 174.900 -0.053 0.000 1.315 254 G CA -0.712 44.396 45.100 0.013 0.000 0.791 254 G HN 0.582 nan 8.290 nan 0.000 0.519 255 D N -1.060 119.269 120.400 -0.118 0.000 2.411 255 D HA 0.273 4.929 4.640 0.027 0.000 0.251 255 D C -0.176 176.055 176.300 -0.115 0.000 1.201 255 D CA 0.392 54.170 54.000 -0.369 0.000 0.996 255 D CB 0.521 40.783 40.800 -0.895 0.000 1.101 255 D HN 0.444 nan 8.370 nan 0.000 0.504 256 Y N -0.494 119.668 120.300 -0.231 0.000 3.825 256 Y HA -0.199 4.367 4.550 0.027 0.000 0.221 256 Y C 1.288 177.168 175.900 -0.032 0.000 1.195 256 Y CA 0.553 58.604 58.100 -0.082 0.000 1.699 256 Y CB -1.959 36.477 38.460 -0.041 0.000 1.531 256 Y HN 0.758 nan 8.280 nan 0.000 0.640 257 G N 0.246 109.065 108.800 0.032 0.000 2.249 257 G HA2 -0.372 3.604 3.960 0.027 0.000 0.273 257 G HA3 -0.372 3.604 3.960 0.027 0.000 0.273 257 G C 0.229 175.168 174.900 0.065 0.000 1.036 257 G CA 0.139 45.265 45.100 0.045 0.000 0.824 257 G HN 0.559 nan 8.290 nan 0.000 0.504 258 R N 0.014 120.555 120.500 0.068 0.000 2.347 258 R HA 0.557 4.913 4.340 0.027 0.000 0.304 258 R C 0.373 176.701 176.300 0.048 0.000 1.072 258 R CA 0.750 56.900 56.100 0.083 0.000 0.980 258 R CB 0.982 31.343 30.300 0.103 0.000 0.986 258 R HN 0.705 nan 8.270 nan 0.000 0.448 259 A N 4.089 126.930 122.820 0.035 0.000 2.414 259 A HA 0.442 4.778 4.320 0.027 0.000 0.286 259 A C -1.220 176.352 177.584 -0.020 0.000 1.073 259 A CA -1.008 51.031 52.037 0.003 0.000 0.727 259 A CB 1.063 20.050 19.000 -0.022 0.000 1.215 259 A HN 0.667 nan 8.150 nan 0.000 0.430 260 N N 1.089 119.784 118.700 -0.009 0.000 2.328 260 N HA 0.719 5.475 4.740 0.027 0.000 0.299 260 N C -1.832 173.667 175.510 -0.018 0.000 1.179 260 N CA -0.387 52.644 53.050 -0.031 0.000 0.793 260 N CB 2.189 40.680 38.487 0.007 0.000 1.366 260 N HN 0.643 nan 8.380 nan 0.000 0.493 261 D N 0.510 120.893 120.400 -0.029 0.000 2.977 261 D HA 0.404 5.060 4.640 0.027 0.000 0.220 261 D C -1.099 175.200 176.300 -0.002 0.000 1.267 261 D CA -0.473 53.523 54.000 -0.007 0.000 0.884 261 D CB 1.307 42.100 40.800 -0.011 0.000 1.667 261 D HN 0.487 nan 8.370 nan 0.000 0.536 262 I N 0.182 120.767 120.570 0.024 0.000 2.406 262 I HA 0.961 5.147 4.170 0.027 0.000 0.290 262 I C -0.789 175.345 176.117 0.028 0.000 0.999 262 I CA -0.820 60.500 61.300 0.033 0.000 1.124 262 I CB 1.892 39.933 38.000 0.069 0.000 1.289 262 I HN 0.358 nan 8.210 nan 0.000 0.441 263 A N 5.335 128.159 122.820 0.008 0.000 2.469 263 A HA 0.863 5.199 4.320 0.027 0.000 0.299 263 A C -1.086 176.469 177.584 -0.048 0.000 1.098 263 A CA -0.684 51.345 52.037 -0.013 0.000 0.737 263 A CB 2.095 21.064 19.000 -0.052 0.000 1.312 263 A HN 0.569 nan 8.150 nan 0.000 0.414 264 V N 1.412 121.288 119.914 -0.063 0.000 2.459 264 V HA 0.628 4.764 4.120 0.027 0.000 0.295 264 V C -0.015 175.925 176.094 -0.256 0.000 1.029 264 V CA -0.448 61.709 62.300 -0.238 0.000 0.874 264 V CB 1.242 32.860 31.823 -0.342 0.000 0.985 264 V HN 1.185 nan 8.190 nan 0.000 0.438 265 V N 0.886 120.590 119.914 -0.350 0.000 2.864 265 V HA 0.719 4.855 4.120 0.027 0.000 0.314 265 V C -1.271 174.763 176.094 -0.100 0.000 1.073 265 V CA -0.663 61.564 62.300 -0.121 0.000 0.956 265 V CB 2.482 34.096 31.823 -0.348 0.000 1.023 265 V HN 0.844 nan 8.190 nan 0.000 0.435 266 W N 2.265 123.651 121.300 0.143 0.000 2.739 266 W HA 0.559 5.233 4.660 0.024 0.000 0.331 266 W C 0.480 176.893 176.519 -0.177 0.000 1.049 266 W CA -0.257 57.107 57.345 0.033 0.000 1.234 266 W CB 2.470 31.909 29.460 -0.035 0.000 1.404 266 W HN 1.012 nan 8.180 nan 0.000 0.477 267 S N 2.315 117.792 115.700 -0.372 0.000 2.587 267 S HA 0.124 4.610 4.470 0.027 0.000 0.260 267 S C -1.560 172.654 174.600 -0.643 0.000 1.353 267 S CA -0.512 56.918 58.200 -1.283 0.000 0.995 267 S CB 1.003 63.668 63.200 -0.892 0.000 0.912 267 S HN 0.256 nan 8.310 nan 0.000 0.568 268 P HA -0.019 nan 4.420 nan 0.000 0.223 268 P C 1.009 178.210 177.300 -0.164 0.000 1.144 268 P CA 1.303 64.237 63.100 -0.278 0.000 0.783 268 P CB -0.344 31.240 31.700 -0.194 0.000 0.771 269 T N -5.926 108.526 114.554 -0.169 0.000 3.145 269 T HA 0.443 4.809 4.350 0.027 0.000 0.255 269 T C 1.317 175.988 174.700 -0.050 0.000 1.039 269 T CA 0.146 62.194 62.100 -0.086 0.000 0.928 269 T CB -0.601 68.229 68.868 -0.063 0.000 1.029 269 T HN 0.195 nan 8.240 nan 0.000 0.554 270 G N 0.948 109.729 108.800 -0.031 0.000 2.143 270 G HA2 -0.226 3.750 3.960 0.027 0.000 0.248 270 G HA3 -0.226 3.750 3.960 0.027 0.000 0.248 270 G C -0.024 174.972 174.900 0.159 0.000 0.991 270 G CA -0.103 45.054 45.100 0.096 0.000 0.689 270 G HN 0.686 nan 8.290 nan 0.000 0.522 271 V N 2.740 122.670 119.914 0.026 0.000 2.408 271 V HA 0.442 4.578 4.120 0.027 0.000 0.267 271 V C -1.171 174.795 176.094 -0.214 0.000 1.047 271 V CA -1.097 61.151 62.300 -0.087 0.000 0.937 271 V CB 1.299 33.072 31.823 -0.083 0.000 0.999 271 V HN 0.288 nan 8.190 nan 0.000 0.472 272 P HA 0.491 nan 4.420 nan 0.000 0.286 272 P C -1.607 175.242 177.300 -0.751 0.000 1.261 272 P CA -0.490 62.160 63.100 -0.750 0.000 0.821 272 P CB 1.014 32.195 31.700 -0.864 0.000 1.013 273 Y N -0.613 119.484 120.300 -0.339 0.000 2.534 273 Y HA 0.400 4.966 4.550 0.026 0.000 0.345 273 Y C -0.087 175.674 175.900 -0.232 0.000 1.031 273 Y CA -1.133 56.860 58.100 -0.178 0.000 1.022 273 Y CB 2.129 40.578 38.460 -0.018 0.000 1.292 273 Y HN 0.012 nan 8.280 nan 0.000 0.459 274 V N 3.440 123.355 119.914 0.003 0.000 2.427 274 V HA 0.562 4.698 4.120 0.027 0.000 0.286 274 V C -0.686 175.422 176.094 0.023 0.000 1.034 274 V CA -0.810 61.476 62.300 -0.023 0.000 0.893 274 V CB 1.411 33.237 31.823 0.006 0.000 0.982 274 V HN 0.526 nan 8.190 nan 0.000 0.452 275 V N 3.896 123.811 119.914 0.002 0.000 2.443 275 V HA 0.774 4.910 4.120 0.027 0.000 0.293 275 V C 0.144 176.251 176.094 0.023 0.000 1.021 275 V CA -0.525 61.786 62.300 0.018 0.000 0.848 275 V CB 1.620 33.452 31.823 0.015 0.000 0.998 275 V HN 0.982 nan 8.190 nan 0.000 0.424 276 A N 4.943 127.785 122.820 0.038 0.000 2.304 276 A HA 0.879 5.215 4.320 0.027 0.000 0.314 276 A C -0.859 176.691 177.584 -0.057 0.000 1.187 276 A CA -0.524 51.520 52.037 0.012 0.000 0.810 276 A CB 1.415 20.446 19.000 0.053 0.000 1.183 276 A HN 0.674 nan 8.150 nan 0.000 0.487 277 V N 4.139 123.994 119.914 -0.099 0.000 2.531 277 V HA 0.579 4.715 4.120 0.027 0.000 0.301 277 V C -0.203 175.748 176.094 -0.238 0.000 1.034 277 V CA -0.164 62.028 62.300 -0.180 0.000 0.865 277 V CB 1.427 33.166 31.823 -0.140 0.000 0.995 277 V HN 0.979 nan 8.190 nan 0.000 0.424 278 M N 4.058 123.403 119.600 -0.425 0.000 2.518 278 M HA 0.763 5.259 4.480 0.027 0.000 0.300 278 M C -0.602 175.349 176.300 -0.581 0.000 1.175 278 M CA -0.454 54.511 55.300 -0.559 0.000 0.890 278 M CB 2.589 34.644 32.600 -0.909 0.000 1.710 278 M HN 0.699 nan 8.290 nan 0.000 0.453 279 S N 0.615 116.196 115.700 -0.198 0.000 2.550 279 S HA 0.868 5.354 4.470 0.027 0.000 0.270 279 S C -1.952 172.777 174.600 0.214 0.000 1.145 279 S CA -0.886 57.352 58.200 0.062 0.000 0.852 279 S CB 2.468 65.659 63.200 -0.015 0.000 1.119 279 S HN 0.763 nan 8.310 nan 0.000 0.465 280 D N -0.041 120.519 120.400 0.266 0.000 2.610 280 D HA 0.561 5.217 4.640 0.027 0.000 0.271 280 D C -0.930 175.456 176.300 0.143 0.000 1.174 280 D CA -0.942 53.165 54.000 0.179 0.000 0.949 280 D CB 0.832 41.727 40.800 0.159 0.000 1.430 280 D HN 0.587 nan 8.370 nan 0.000 0.467 281 R N -0.041 120.539 120.500 0.133 0.000 2.674 281 R HA 0.556 4.912 4.340 0.027 0.000 0.270 281 R C 0.355 176.738 176.300 0.139 0.000 1.492 281 R CA -0.428 55.746 56.100 0.125 0.000 1.624 281 R CB 1.132 31.501 30.300 0.115 0.000 1.307 281 R HN 0.509 nan 8.270 nan 0.000 0.683 282 A N 0.652 123.546 122.820 0.123 0.000 1.986 282 A HA -0.156 4.180 4.320 0.027 0.000 0.220 282 A C 2.095 179.765 177.584 0.144 0.000 1.171 282 A CA 2.055 54.175 52.037 0.139 0.000 0.640 282 A CB -0.509 18.506 19.000 0.025 0.000 0.811 282 A HN 0.617 nan 8.150 nan 0.000 0.451 283 G N -1.044 107.817 108.800 0.102 0.000 2.498 283 G HA2 0.105 4.081 3.960 0.027 0.000 0.219 283 G HA3 0.105 4.081 3.960 0.027 0.000 0.219 283 G C 1.202 176.156 174.900 0.089 0.000 1.119 283 G CA 1.053 46.205 45.100 0.086 0.000 0.766 283 G HN 0.761 nan 8.290 nan 0.000 0.552 284 G N -0.630 108.230 108.800 0.100 0.000 3.042 284 G HA2 0.451 4.427 3.960 0.027 0.000 0.212 284 G HA3 0.451 4.427 3.960 0.027 0.000 0.212 284 G C 0.984 175.936 174.900 0.088 0.000 1.166 284 G CA 0.515 45.663 45.100 0.081 0.000 0.767 284 G HN 1.158 nan 8.290 nan 0.000 0.546 285 G N -0.504 108.386 108.800 0.150 0.000 2.698 285 G HA2 -0.339 3.637 3.960 0.027 0.000 0.233 285 G HA3 -0.339 3.637 3.960 0.027 0.000 0.233 285 G C 0.538 175.421 174.900 -0.028 0.000 1.352 285 G CA 0.237 45.445 45.100 0.180 0.000 0.879 285 G HN 0.427 nan 8.290 nan 0.000 0.567 286 Y N 1.605 121.653 120.300 -0.421 0.000 2.193 286 Y HA -0.184 4.383 4.550 0.028 0.000 0.285 286 Y C 2.639 178.250 175.900 -0.481 0.000 1.166 286 Y CA 3.068 60.603 58.100 -0.942 0.000 1.181 286 Y CB 0.097 38.222 38.460 -0.559 0.000 0.976 286 Y HN 0.607 nan 8.280 nan 0.000 0.520 287 D N -0.081 120.258 120.400 -0.101 0.000 2.328 287 D HA 0.125 4.781 4.640 0.027 0.000 0.221 287 D C 0.563 176.826 176.300 -0.061 0.000 1.072 287 D CA 0.474 54.437 54.000 -0.062 0.000 0.850 287 D CB -0.769 40.053 40.800 0.036 0.000 0.922 287 D HN 0.294 nan 8.370 nan 0.000 0.516 288 A N 1.126 123.908 122.820 -0.063 0.000 2.584 288 A HA -0.017 4.319 4.320 0.027 0.000 0.239 288 A C 0.623 178.199 177.584 -0.013 0.000 1.043 288 A CA 0.138 52.171 52.037 -0.006 0.000 0.756 288 A CB 0.113 19.136 19.000 0.037 0.000 0.963 288 A HN 0.088 nan 8.150 nan 0.000 0.511 289 E N 2.836 123.045 120.200 0.014 0.000 2.324 289 E HA 0.194 4.560 4.350 0.027 0.000 0.271 289 E C -2.289 174.329 176.600 0.029 0.000 1.028 289 E CA -1.432 54.978 56.400 0.017 0.000 0.890 289 E CB 0.221 29.939 29.700 0.031 0.000 1.004 289 E HN 0.392 nan 8.360 nan 0.000 0.431 290 P HA 0.084 nan 4.420 nan 0.000 0.269 290 P C -0.347 176.967 177.300 0.023 0.000 1.209 290 P CA 0.005 63.117 63.100 0.019 0.000 0.776 290 P CB 0.590 32.295 31.700 0.008 0.000 0.876 291 R N 2.823 123.326 120.500 0.006 0.000 2.363 291 R HA 0.149 4.505 4.340 0.027 0.000 0.297 291 R C 0.830 177.072 176.300 -0.096 0.000 1.208 291 R CA -0.282 55.812 56.100 -0.009 0.000 1.121 291 R CB 0.400 30.721 30.300 0.035 0.000 1.124 291 R HN 0.560 nan 8.270 nan 0.000 0.561 292 E N 1.329 121.499 120.200 -0.049 0.000 2.160 292 E HA -0.192 4.174 4.350 0.027 0.000 0.195 292 E C 1.574 178.116 176.600 -0.098 0.000 0.991 292 E CA 1.595 57.959 56.400 -0.061 0.000 0.810 292 E CB 0.213 29.901 29.700 -0.020 0.000 0.742 292 E HN 0.559 nan 8.360 nan 0.000 0.466 293 A N 1.459 124.230 122.820 -0.081 0.000 1.940 293 A HA -0.194 4.142 4.320 0.027 0.000 0.219 293 A C 2.187 179.607 177.584 -0.273 0.000 1.176 293 A CA 1.147 53.145 52.037 -0.064 0.000 0.631 293 A CB -0.537 18.539 19.000 0.128 0.000 0.814 293 A HN 0.251 nan 8.150 nan 0.000 0.446 294 L N -0.125 120.674 121.223 -0.707 0.000 2.042 294 L HA -0.151 4.205 4.340 0.027 0.000 0.210 294 L C 2.218 178.884 176.870 -0.339 0.000 1.076 294 L CA 1.887 56.208 54.840 -0.865 0.000 0.749 294 L CB -0.452 41.037 42.059 -0.950 0.000 0.893 294 L HN 0.421 nan 8.230 nan 0.000 0.432 295 L N -0.786 120.296 121.223 -0.234 0.000 2.109 295 L HA -0.083 4.273 4.340 0.027 0.000 0.207 295 L C 2.696 179.516 176.870 -0.082 0.000 1.086 295 L CA 0.925 55.684 54.840 -0.135 0.000 0.760 295 L CB -1.106 40.892 42.059 -0.102 0.000 0.910 295 L HN 0.366 nan 8.230 nan 0.000 0.437 296 A N 0.184 122.958 122.820 -0.075 0.000 1.902 296 A HA -0.195 4.141 4.320 0.027 0.000 0.217 296 A C 2.217 179.774 177.584 -0.046 0.000 1.181 296 A CA 1.515 53.528 52.037 -0.040 0.000 0.623 296 A CB -0.356 18.629 19.000 -0.024 0.000 0.818 296 A HN 0.432 nan 8.150 nan 0.000 0.443 297 E N -0.286 119.886 120.200 -0.046 0.000 2.072 297 E HA -0.096 4.270 4.350 0.027 0.000 0.191 297 E C 2.389 178.984 176.600 -0.008 0.000 0.985 297 E CA 0.872 57.261 56.400 -0.018 0.000 0.801 297 E CB -0.302 29.422 29.700 0.040 0.000 0.750 297 E HN 0.600 nan 8.360 nan 0.000 0.452 298 A N 1.800 124.623 122.820 0.005 0.000 1.883 298 A HA -0.167 4.169 4.320 0.027 0.000 0.217 298 A C 2.440 180.062 177.584 0.063 0.000 1.186 298 A CA 1.902 53.996 52.037 0.095 0.000 0.624 298 A CB -0.687 18.290 19.000 -0.038 0.000 0.822 298 A HN 0.293 nan 8.150 nan 0.000 0.444 299 A N -1.043 121.771 122.820 -0.012 0.000 1.902 299 A HA -0.103 4.233 4.320 0.027 0.000 0.217 299 A C 2.300 179.731 177.584 -0.255 0.000 1.181 299 A CA 2.353 54.369 52.037 -0.034 0.000 0.623 299 A CB -1.341 17.695 19.000 0.061 0.000 0.818 299 A HN 0.451 nan 8.150 nan 0.000 0.443 300 T N -0.620 113.806 114.554 -0.214 0.000 2.720 300 T HA -0.208 4.158 4.350 0.027 0.000 0.268 300 T C 1.910 176.432 174.700 -0.297 0.000 1.037 300 T CA 1.648 63.575 62.100 -0.289 0.000 1.144 300 T CB -0.727 68.037 68.868 -0.173 0.000 0.864 300 T HN 0.598 nan 8.240 nan 0.000 0.444 301 C N 0.943 120.130 119.300 -0.189 0.000 2.429 301 C HA 0.002 4.478 4.460 0.027 0.000 0.277 301 C C 2.869 177.729 174.990 -0.217 0.000 1.262 301 C CA 0.067 58.963 59.018 -0.204 0.000 1.733 301 C CB -1.207 26.404 27.740 -0.215 0.000 2.010 301 C HN 0.363 nan 8.230 nan 0.000 0.483 302 V N 1.562 121.388 119.914 -0.147 0.000 2.295 302 V HA -0.219 3.917 4.120 0.027 0.000 0.246 302 V C 2.767 178.638 176.094 -0.372 0.000 1.049 302 V CA 2.271 64.484 62.300 -0.145 0.000 1.024 302 V CB -1.356 30.461 31.823 -0.010 0.000 0.648 302 V HN 0.586 nan 8.190 nan 0.000 0.447 303 A N 0.577 122.936 122.820 -0.768 0.000 1.940 303 A HA -0.149 4.187 4.320 0.027 0.000 0.219 303 A C 2.401 179.606 177.584 -0.632 0.000 1.176 303 A CA 2.046 53.377 52.037 -1.177 0.000 0.631 303 A CB -1.238 16.669 19.000 -1.821 0.000 0.814 303 A HN 0.560 nan 8.150 nan 0.000 0.446 304 G N -0.899 107.637 108.800 -0.439 0.000 2.432 304 G HA2 -0.077 3.899 3.960 0.027 0.000 0.219 304 G HA3 -0.077 3.899 3.960 0.027 0.000 0.219 304 G C 1.461 176.240 174.900 -0.201 0.000 1.135 304 G CA 1.212 46.148 45.100 -0.273 0.000 0.767 304 G HN 0.338 nan 8.290 nan 0.000 0.550 305 V N 0.645 120.435 119.914 -0.208 0.000 2.407 305 V HA 0.026 4.162 4.120 0.027 0.000 0.245 305 V C 2.740 178.759 176.094 -0.125 0.000 1.041 305 V CA 1.055 63.268 62.300 -0.144 0.000 1.040 305 V CB -0.177 31.567 31.823 -0.131 0.000 0.671 305 V HN 0.331 nan 8.190 nan 0.000 0.455 306 L N -0.155 120.954 121.223 -0.191 0.000 2.395 306 L HA 0.167 4.523 4.340 0.027 0.000 0.218 306 L C 1.536 178.443 176.870 0.062 0.000 1.130 306 L CA 0.319 55.053 54.840 -0.176 0.000 0.826 306 L CB -0.549 41.272 42.059 -0.397 0.000 0.941 306 L HN 0.319 nan 8.230 nan 0.000 0.451 307 A N 0.000 122.844 122.820 0.039 0.000 2.254 307 A HA 0.000 4.336 4.320 0.027 0.000 0.244 307 A CA 0.000 52.170 52.037 0.221 0.000 0.836 307 A CB 0.000 19.057 19.000 0.095 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486