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 3m6b_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 DTVSRLDAEE 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 0.000 176.181 176.300 -0.198 0.000 2.045 43 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 43 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 44 L N 2.569 123.642 121.223 -0.249 0.000 2.013 44 L HA -0.153 4.203 4.340 0.026 0.000 0.212 44 L C 2.430 178.972 176.870 -0.547 0.000 1.073 44 L CA 2.038 56.579 54.840 -0.499 0.000 0.753 44 L CB -0.577 41.223 42.059 -0.432 0.000 0.890 44 L HN 0.707 nan 8.230 nan 0.000 0.432 45 A N -0.321 122.409 122.820 -0.149 0.000 1.908 45 A HA -0.256 4.080 4.320 0.026 0.000 0.218 45 A C 1.856 179.434 177.584 -0.011 0.000 1.181 45 A CA 2.068 54.154 52.037 0.080 0.000 0.627 45 A CB -0.555 18.592 19.000 0.246 0.000 0.818 45 A HN 0.430 nan 8.150 nan 0.000 0.445 46 D N -0.547 119.818 120.400 -0.058 0.000 2.117 46 D HA -0.125 4.531 4.640 0.026 0.000 0.197 46 D C 2.144 178.376 176.300 -0.113 0.000 0.987 46 D CA 0.894 54.864 54.000 -0.050 0.000 0.829 46 D CB -0.306 40.465 40.800 -0.048 0.000 0.961 46 D HN 0.236 nan 8.370 nan 0.000 0.460 47 R N 0.128 120.484 120.500 -0.240 0.000 2.075 47 R HA -0.064 4.292 4.340 0.026 0.000 0.232 47 R C 2.334 178.505 176.300 -0.215 0.000 1.126 47 R CA 0.538 56.478 56.100 -0.266 0.000 0.963 47 R CB -0.947 29.114 30.300 -0.397 0.000 0.858 47 R HN 0.265 nan 8.270 nan 0.000 0.435 48 F N 0.872 120.631 119.950 -0.319 0.000 2.134 48 F HA -0.047 4.495 4.527 0.025 0.000 0.299 48 F C 2.541 178.118 175.800 -0.371 0.000 1.097 48 F CA 0.707 58.393 58.000 -0.524 0.000 1.264 48 F CB -1.193 37.080 39.000 -1.212 0.000 1.001 48 F HN 0.046 nan 8.300 nan 0.000 0.479 49 A N -0.161 122.628 122.820 -0.053 0.000 1.933 49 A HA -0.201 4.135 4.320 0.026 0.000 0.218 49 A C 2.182 179.818 177.584 0.088 0.000 1.175 49 A CA 1.718 53.831 52.037 0.125 0.000 0.628 49 A CB -0.800 18.304 19.000 0.174 0.000 0.814 49 A HN 0.421 nan 8.150 nan 0.000 0.444 50 E N -0.241 119.982 120.200 0.038 0.000 2.077 50 E HA -0.162 4.204 4.350 0.026 0.000 0.193 50 E C 1.928 178.570 176.600 0.070 0.000 0.989 50 E CA 1.164 57.584 56.400 0.034 0.000 0.800 50 E CB -0.278 29.421 29.700 -0.002 0.000 0.746 50 E HN 0.651 nan 8.360 nan 0.000 0.452 51 L N 0.806 122.093 121.223 0.106 0.000 2.093 51 L HA -0.188 4.168 4.340 0.026 0.000 0.208 51 L C 2.306 179.331 176.870 0.259 0.000 1.085 51 L CA 1.128 56.098 54.840 0.217 0.000 0.755 51 L CB -0.408 41.776 42.059 0.208 0.000 0.904 51 L HN 0.137 nan 8.230 nan 0.000 0.435 52 E N 0.105 120.416 120.200 0.185 0.000 2.085 52 E HA -0.232 4.133 4.350 0.026 0.000 0.194 52 E C 2.351 179.044 176.600 0.156 0.000 0.994 52 E CA 1.146 57.660 56.400 0.190 0.000 0.801 52 E CB -0.064 29.755 29.700 0.199 0.000 0.743 52 E HN 0.448 nan 8.360 nan 0.000 0.453 53 R N 0.409 120.976 120.500 0.112 0.000 2.092 53 R HA -0.082 4.274 4.340 0.026 0.000 0.231 53 R C 2.477 178.793 176.300 0.027 0.000 1.119 53 R CA 1.027 57.167 56.100 0.066 0.000 0.970 53 R CB -0.258 30.068 30.300 0.044 0.000 0.864 53 R HN 0.056 nan 8.270 nan 0.000 0.440 54 R N 0.138 120.639 120.500 0.001 0.000 2.081 54 R HA -0.159 4.197 4.340 0.026 0.000 0.235 54 R C 0.865 177.000 176.300 -0.274 0.000 1.131 54 R CA 1.602 57.597 56.100 -0.175 0.000 0.960 54 R CB -0.011 30.120 30.300 -0.281 0.000 0.856 54 R HN 0.250 nan 8.270 nan 0.000 0.436 55 Y N 0.013 120.333 120.300 0.034 0.000 2.485 55 Y HA 0.156 4.720 4.550 0.024 0.000 0.260 55 Y C -0.173 175.753 175.900 0.044 0.000 1.173 55 Y CA -0.117 58.005 58.100 0.036 0.000 1.252 55 Y CB 0.418 38.900 38.460 0.037 0.000 1.123 55 Y HN 0.148 nan 8.280 nan 0.000 0.524 56 D N 0.953 121.438 120.400 0.141 0.000 2.735 56 D HA -0.176 4.480 4.640 0.026 0.000 0.235 56 D C -0.379 176.002 176.300 0.134 0.000 1.175 56 D CA 0.853 54.921 54.000 0.112 0.000 0.683 56 D CB -0.781 40.068 40.800 0.081 0.000 1.008 56 D HN 0.391 nan 8.370 nan 0.000 0.416 57 A N 1.271 124.185 122.820 0.158 0.000 2.479 57 A HA 0.821 5.157 4.320 0.026 0.000 0.296 57 A C -0.321 177.359 177.584 0.159 0.000 1.121 57 A CA -0.736 51.395 52.037 0.156 0.000 0.743 57 A CB 1.589 20.688 19.000 0.165 0.000 1.323 57 A HN 0.255 nan 8.150 nan 0.000 0.415 58 R N 0.508 121.112 120.500 0.172 0.000 2.387 58 R HA 0.620 4.976 4.340 0.026 0.000 0.314 58 R C -1.906 174.590 176.300 0.327 0.000 0.958 58 R CA -0.528 55.704 56.100 0.220 0.000 0.846 58 R CB 1.089 31.469 30.300 0.134 0.000 1.147 58 R HN 0.647 nan 8.270 nan 0.000 0.447 59 L N 3.323 124.740 121.223 0.324 0.000 2.341 59 L HA 0.712 5.067 4.340 0.026 0.000 0.278 59 L C -0.852 176.149 176.870 0.218 0.000 1.005 59 L CA -0.116 54.833 54.840 0.182 0.000 0.818 59 L CB 2.135 44.236 42.059 0.070 0.000 1.259 59 L HN 0.727 nan 8.230 nan 0.000 0.418 60 G N 4.037 112.724 108.800 -0.188 0.000 2.513 60 G HA2 0.658 4.634 3.960 0.026 0.000 0.317 60 G HA3 0.658 4.634 3.960 0.026 0.000 0.317 60 G C -1.878 172.844 174.900 -0.297 0.000 1.277 60 G CA -0.490 44.470 45.100 -0.232 0.000 0.955 60 G HN 0.540 nan 8.290 nan 0.000 0.484 61 V N 1.918 121.732 119.914 -0.167 0.000 2.686 61 V HA 0.568 4.703 4.120 0.026 0.000 0.306 61 V C -1.514 174.597 176.094 0.028 0.000 1.065 61 V CA -0.836 61.352 62.300 -0.188 0.000 0.894 61 V CB 1.759 33.290 31.823 -0.486 0.000 1.004 61 V HN 0.773 nan 8.190 nan 0.000 0.424 62 Y N 3.423 123.668 120.300 -0.092 0.000 2.470 62 Y HA 0.764 5.329 4.550 0.025 0.000 0.341 62 Y C -1.020 174.871 175.900 -0.015 0.000 1.021 62 Y CA -0.748 57.323 58.100 -0.048 0.000 1.025 62 Y CB 2.262 40.697 38.460 -0.042 0.000 1.266 62 Y HN 0.394 nan 8.280 nan 0.000 0.448 63 V N 7.899 127.506 119.914 -0.512 0.000 2.443 63 V HA 0.421 4.557 4.120 0.026 0.000 0.293 63 V C -2.410 173.330 176.094 -0.588 0.000 1.021 63 V CA -2.150 59.960 62.300 -0.317 0.000 0.848 63 V CB 1.624 33.370 31.823 -0.128 0.000 0.998 63 V HN 0.648 nan 8.190 nan 0.000 0.424 64 P HA 0.183 nan 4.420 nan 0.000 0.269 64 P C -0.101 177.153 177.300 -0.076 0.000 1.215 64 P CA 0.107 63.135 63.100 -0.119 0.000 0.780 64 P CB 0.556 32.338 31.700 0.136 0.000 0.898 65 A N 2.147 124.944 122.820 -0.039 0.000 2.483 65 A HA 0.423 4.759 4.320 0.026 0.000 0.238 65 A C 0.934 178.531 177.584 0.023 0.000 1.070 65 A CA 0.780 52.819 52.037 0.004 0.000 0.770 65 A CB -0.608 18.403 19.000 0.017 0.000 1.008 65 A HN 0.669 nan 8.150 nan 0.000 0.497 66 T N -0.941 113.634 114.554 0.035 0.000 2.602 66 T HA 0.593 4.958 4.350 0.026 0.000 0.235 66 T C 1.498 176.203 174.700 0.007 0.000 0.882 66 T CA 0.374 62.471 62.100 -0.004 0.000 1.123 66 T CB 0.391 69.228 68.868 -0.051 0.000 1.662 66 T HN 0.991 nan 8.240 nan 0.000 0.536 67 G N 0.648 109.444 108.800 -0.007 0.000 2.433 67 G HA2 -0.018 3.958 3.960 0.026 0.000 0.216 67 G HA3 -0.018 3.958 3.960 0.026 0.000 0.216 67 G C 1.388 176.304 174.900 0.028 0.000 1.186 67 G CA 1.703 46.806 45.100 0.005 0.000 0.779 67 G HN 1.129 nan 8.290 nan 0.000 0.543 68 T N -2.052 112.533 114.554 0.052 0.000 3.091 68 T HA 0.336 4.702 4.350 0.026 0.000 0.277 68 T C 0.471 175.216 174.700 0.074 0.000 0.996 68 T CA 0.525 62.660 62.100 0.058 0.000 0.897 68 T CB 0.361 69.266 68.868 0.061 0.000 1.109 68 T HN 0.438 nan 8.240 nan 0.000 0.534 69 T N 0.079 114.689 114.554 0.094 0.000 2.841 69 T HA 0.823 5.189 4.350 0.026 0.000 0.283 69 T C 0.120 174.851 174.700 0.051 0.000 1.000 69 T CA -0.688 61.464 62.100 0.087 0.000 0.977 69 T CB 1.721 70.678 68.868 0.149 0.000 0.979 69 T HN 0.378 nan 8.240 nan 0.000 0.446 70 A N 2.518 125.351 122.820 0.022 0.000 2.366 70 A HA 0.717 5.053 4.320 0.026 0.000 0.249 70 A C 1.009 178.572 177.584 -0.034 0.000 1.084 70 A CA -0.326 51.711 52.037 0.001 0.000 0.794 70 A CB -0.564 18.436 19.000 -0.001 0.000 1.034 70 A HN 1.617 nan 8.150 nan 0.000 0.491 71 A N 0.748 123.525 122.820 -0.071 0.000 2.531 71 A HA 0.438 4.774 4.320 0.026 0.000 0.236 71 A C 0.074 177.547 177.584 -0.185 0.000 1.062 71 A CA 0.199 52.110 52.037 -0.210 0.000 0.760 71 A CB -0.328 18.524 19.000 -0.246 0.000 0.995 71 A HN 0.676 nan 8.150 nan 0.000 0.501 72 I N 2.005 122.417 120.570 -0.264 0.000 2.336 72 I HA 0.355 4.541 4.170 0.026 0.000 0.292 72 I C 0.145 176.178 176.117 -0.139 0.000 0.991 72 I CA -0.060 61.173 61.300 -0.111 0.000 1.227 72 I CB 1.218 39.196 38.000 -0.036 0.000 1.366 72 I HN 0.854 nan 8.210 nan 0.000 0.466 73 E N 7.000 127.233 120.200 0.056 0.000 2.291 73 E HA 0.372 4.738 4.350 0.026 0.000 0.276 73 E C -1.848 174.900 176.600 0.246 0.000 0.896 73 E CA -0.910 55.582 56.400 0.153 0.000 0.774 73 E CB 2.418 32.229 29.700 0.185 0.000 1.227 73 E HN 0.529 nan 8.360 nan 0.000 0.413 74 Y N 2.733 123.065 120.300 0.053 0.000 2.307 74 Y HA 0.302 4.868 4.550 0.026 0.000 0.323 74 Y C -0.144 175.773 175.900 0.029 0.000 1.100 74 Y CA -0.627 57.500 58.100 0.044 0.000 1.140 74 Y CB 1.294 39.736 38.460 -0.031 0.000 1.159 74 Y HN 0.770 nan 8.280 nan 0.000 0.436 75 R N 2.792 123.107 120.500 -0.308 0.000 3.627 75 R HA -0.279 4.077 4.340 0.026 0.000 0.281 75 R C 0.886 177.232 176.300 0.076 0.000 1.140 75 R CA 0.779 56.811 56.100 -0.113 0.000 0.761 75 R CB -1.632 28.646 30.300 -0.037 0.000 1.181 75 R HN 0.673 nan 8.270 nan 0.000 0.472 76 A N 0.249 123.109 122.820 0.068 0.000 2.119 76 A HA -0.105 4.231 4.320 0.026 0.000 0.217 76 A C 1.371 179.002 177.584 0.079 0.000 1.153 76 A CA 1.211 53.306 52.037 0.097 0.000 0.692 76 A CB 0.116 19.211 19.000 0.159 0.000 0.799 76 A HN 0.300 nan 8.150 nan 0.000 0.458 77 D N 0.050 120.492 120.400 0.070 0.000 2.363 77 D HA 0.086 4.742 4.640 0.026 0.000 0.214 77 D C -0.107 176.209 176.300 0.027 0.000 1.093 77 D CA 0.051 54.081 54.000 0.050 0.000 0.837 77 D CB 0.241 41.070 40.800 0.049 0.000 0.948 77 D HN 0.584 nan 8.370 nan 0.000 0.507 78 E N 1.106 121.341 120.200 0.060 0.000 2.343 78 E HA 0.259 4.625 4.350 0.026 0.000 0.269 78 E C 0.229 176.837 176.600 0.012 0.000 1.047 78 E CA -0.337 56.053 56.400 -0.016 0.000 0.874 78 E CB 1.525 31.174 29.700 -0.086 0.000 1.033 78 E HN -0.099 nan 8.360 nan 0.000 0.409 79 R N 1.801 122.229 120.500 -0.121 0.000 2.490 79 R HA 0.340 4.696 4.340 0.026 0.000 0.280 79 R C -0.686 175.472 176.300 -0.238 0.000 1.077 79 R CA 0.211 56.253 56.100 -0.096 0.000 1.065 79 R CB 0.457 30.689 30.300 -0.114 0.000 1.003 79 R HN 0.359 nan 8.270 nan 0.000 0.470 80 F N 0.077 119.965 119.950 -0.103 0.000 2.588 80 F HA 0.397 4.940 4.527 0.027 0.000 0.310 80 F C 0.162 175.909 175.800 -0.089 0.000 1.082 80 F CA -1.140 56.814 58.000 -0.076 0.000 0.929 80 F CB 1.650 40.613 39.000 -0.061 0.000 1.254 80 F HN 0.515 nan 8.300 nan 0.000 0.455 81 A N 2.018 124.922 122.820 0.140 0.000 2.546 81 A HA 0.119 4.455 4.320 0.026 0.000 0.243 81 A C 0.759 178.442 177.584 0.165 0.000 1.063 81 A CA 0.048 52.160 52.037 0.125 0.000 0.757 81 A CB -0.213 18.866 19.000 0.132 0.000 0.991 81 A HN 0.781 nan 8.150 nan 0.000 0.503 82 F N 1.892 121.910 119.950 0.113 0.000 2.091 82 F HA -0.211 4.331 4.527 0.024 0.000 0.299 82 F C 2.097 177.983 175.800 0.144 0.000 1.103 82 F CA 1.430 59.514 58.000 0.140 0.000 1.228 82 F CB -1.010 38.081 39.000 0.151 0.000 0.984 82 F HN 0.769 nan 8.300 nan 0.000 0.477 83 C N -1.492 118.011 119.300 0.338 0.000 0.168 83 C HA -0.335 4.140 4.460 0.026 0.000 0.017 83 C C 2.273 177.467 174.990 0.339 0.000 0.171 83 C CA 0.336 59.504 59.018 0.250 0.000 0.499 83 C CB -1.771 26.068 27.740 0.165 0.000 3.212 83 C HN 0.424 nan 8.230 nan 0.000 1.118 84 S N 0.909 116.741 115.700 0.220 0.000 2.607 84 S HA -0.038 4.448 4.470 0.026 0.000 0.224 84 S C 1.659 176.287 174.600 0.047 0.000 0.969 84 S CA 1.290 59.568 58.200 0.130 0.000 0.927 84 S CB -0.400 62.817 63.200 0.027 0.000 0.772 84 S HN 0.964 nan 8.310 nan 0.000 0.533 85 T N 0.569 115.237 114.554 0.190 0.000 2.929 85 T HA -0.156 4.210 4.350 0.026 0.000 0.271 85 T C 1.567 176.377 174.700 0.183 0.000 1.085 85 T CA 0.987 63.202 62.100 0.192 0.000 1.125 85 T CB -0.889 68.146 68.868 0.278 0.000 0.874 85 T HN 0.604 nan 8.240 nan 0.000 0.494 86 F N 1.660 121.596 119.950 -0.023 0.000 2.451 86 F HA 0.272 4.815 4.527 0.027 0.000 0.299 86 F C 1.917 177.614 175.800 -0.172 0.000 1.101 86 F CA 0.157 57.954 58.000 -0.338 0.000 1.436 86 F CB -0.498 37.840 39.000 -1.104 0.000 1.074 86 F HN 0.045 nan 8.300 nan 0.000 0.553 87 K N 1.067 120.918 120.400 -0.914 0.000 2.211 87 K HA -0.009 4.326 4.320 0.026 0.000 0.203 87 K C 2.429 178.856 176.600 -0.287 0.000 1.050 87 K CA 0.949 56.755 56.287 -0.802 0.000 0.945 87 K CB -0.386 31.707 32.500 -0.678 0.000 0.732 87 K HN 0.419 nan 8.250 nan 0.000 0.451 88 A N 2.369 125.124 122.820 -0.108 0.000 1.845 88 A HA -0.090 4.246 4.320 0.026 0.000 0.215 88 A C -0.484 177.170 177.584 0.115 0.000 1.195 88 A CA 1.168 53.223 52.037 0.030 0.000 0.616 88 A CB -1.412 17.637 19.000 0.081 0.000 0.832 88 A HN 0.155 nan 8.150 nan 0.000 0.443 89 P HA -0.095 nan 4.420 nan 0.000 0.223 89 P C 1.590 179.076 177.300 0.310 0.000 1.151 89 P CA 0.811 64.093 63.100 0.304 0.000 0.787 89 P CB -0.138 31.781 31.700 0.366 0.000 0.788 90 L N 0.199 121.631 121.223 0.348 0.000 2.017 90 L HA -0.118 4.238 4.340 0.026 0.000 0.208 90 L C 2.363 179.257 176.870 0.039 0.000 1.073 90 L CA 1.784 56.770 54.840 0.244 0.000 0.745 90 L CB -1.297 40.755 42.059 -0.013 0.000 0.894 90 L HN -0.237 nan 8.230 nan 0.000 0.432 91 V N 0.193 120.104 119.914 -0.006 0.000 2.343 91 V HA -0.296 3.840 4.120 0.026 0.000 0.247 91 V C 2.834 178.953 176.094 0.042 0.000 1.051 91 V CA 1.614 63.914 62.300 -0.000 0.000 1.036 91 V CB -1.336 30.483 31.823 -0.006 0.000 0.654 91 V HN 0.636 nan 8.190 nan 0.000 0.451 92 A N 0.019 122.870 122.820 0.052 0.000 1.908 92 A HA -0.185 4.150 4.320 0.026 0.000 0.218 92 A C 2.436 179.871 177.584 -0.248 0.000 1.181 92 A CA 2.294 54.348 52.037 0.028 0.000 0.627 92 A CB -0.817 18.279 19.000 0.161 0.000 0.818 92 A HN 0.588 nan 8.150 nan 0.000 0.445 93 A N -0.682 121.795 122.820 -0.572 0.000 1.877 93 A HA -0.009 4.327 4.320 0.026 0.000 0.216 93 A C 2.245 179.654 177.584 -0.291 0.000 1.186 93 A CA 1.846 53.330 52.037 -0.922 0.000 0.620 93 A CB -0.957 17.619 19.000 -0.707 0.000 0.822 93 A HN 0.415 nan 8.150 nan 0.000 0.443 94 V N 0.073 119.918 119.914 -0.114 0.000 2.343 94 V HA -0.245 3.890 4.120 0.026 0.000 0.247 94 V C 2.572 178.692 176.094 0.043 0.000 1.051 94 V CA 1.882 64.181 62.300 -0.000 0.000 1.036 94 V CB -0.774 31.074 31.823 0.041 0.000 0.654 94 V HN 0.557 nan 8.190 nan 0.000 0.451 95 L N -0.513 120.747 121.223 0.062 0.000 2.012 95 L HA -0.235 4.121 4.340 0.026 0.000 0.210 95 L C 2.671 179.582 176.870 0.068 0.000 1.073 95 L CA 2.143 57.043 54.840 0.100 0.000 0.748 95 L CB -0.916 41.226 42.059 0.137 0.000 0.891 95 L HN 0.476 nan 8.230 nan 0.000 0.431 96 H N 0.001 119.053 119.070 -0.029 0.000 2.387 96 H HA -0.225 4.347 4.556 0.026 0.000 0.299 96 H C 2.170 177.493 175.328 -0.008 0.000 1.090 96 H CA 1.974 58.023 56.048 0.002 0.000 1.332 96 H CB 0.322 30.102 29.762 0.031 0.000 1.386 96 H HN 0.291 nan 8.280 nan 0.000 0.516 97 Q N 0.937 120.714 119.800 -0.037 0.000 2.369 97 Q HA 0.024 4.380 4.340 0.026 0.000 0.206 97 Q C -0.305 175.613 176.000 -0.138 0.000 0.963 97 Q CA 0.410 56.170 55.803 -0.072 0.000 0.894 97 Q CB 0.283 29.004 28.738 -0.027 0.000 0.965 97 Q HN 0.403 nan 8.270 nan 0.000 0.475 98 N N -0.008 118.614 118.700 -0.130 0.000 2.321 98 N HA 0.388 5.144 4.740 0.026 0.000 0.290 98 N C -2.863 172.605 175.510 -0.070 0.000 1.212 98 N CA -1.690 51.267 53.050 -0.155 0.000 0.767 98 N CB 1.628 39.943 38.487 -0.286 0.000 1.494 98 N HN -0.122 nan 8.380 nan 0.000 0.479 99 P HA 0.054 nan 4.420 nan 0.000 0.268 99 P C 1.166 178.497 177.300 0.051 0.000 1.208 99 P CA -0.234 62.864 63.100 -0.003 0.000 0.777 99 P CB 0.971 32.674 31.700 0.005 0.000 0.875 100 L N 2.328 123.575 121.223 0.041 0.000 2.079 100 L HA -0.190 4.166 4.340 0.026 0.000 0.210 100 L C 1.916 178.833 176.870 0.078 0.000 1.081 100 L CA 2.344 57.218 54.840 0.057 0.000 0.752 100 L CB -0.800 41.276 42.059 0.028 0.000 0.896 100 L HN 0.484 nan 8.230 nan 0.000 0.433 101 T N -5.130 109.464 114.554 0.068 0.000 3.163 101 T HA -0.195 4.171 4.350 0.026 0.000 0.260 101 T C 1.617 176.377 174.700 0.100 0.000 1.156 101 T CA 0.822 62.961 62.100 0.066 0.000 1.072 101 T CB -0.620 68.274 68.868 0.044 0.000 0.937 101 T HN 0.484 nan 8.240 nan 0.000 0.528 102 H N 1.329 120.410 119.070 0.018 0.000 2.489 102 H HA 0.086 4.658 4.556 0.027 0.000 0.295 102 H C 1.723 177.069 175.328 0.031 0.000 1.082 102 H CA 1.034 57.094 56.048 0.019 0.000 1.295 102 H CB -0.686 29.085 29.762 0.014 0.000 1.380 102 H HN 0.381 nan 8.280 nan 0.000 0.548 103 L N -0.067 121.182 121.223 0.044 0.000 2.261 103 L HA -0.170 4.186 4.340 0.026 0.000 0.216 103 L C 1.147 177.996 176.870 -0.035 0.000 1.114 103 L CA 1.329 56.175 54.840 0.010 0.000 0.777 103 L CB -0.215 41.906 42.059 0.102 0.000 0.910 103 L HN 0.377 nan 8.230 nan 0.000 0.440 104 D N -0.410 119.972 120.400 -0.030 0.000 2.339 104 D HA -0.005 4.651 4.640 0.026 0.000 0.217 104 D C 0.791 177.059 176.300 -0.053 0.000 1.050 104 D CA 0.260 54.245 54.000 -0.026 0.000 0.856 104 D CB 0.256 41.056 40.800 0.001 0.000 0.922 104 D HN 0.221 nan 8.370 nan 0.000 0.518 105 K N 1.535 121.866 120.400 -0.116 0.000 2.322 105 K HA 0.127 4.462 4.320 0.026 0.000 0.283 105 K C -0.332 176.209 176.600 -0.098 0.000 1.042 105 K CA -0.571 55.650 56.287 -0.111 0.000 0.958 105 K CB 0.712 33.099 32.500 -0.189 0.000 0.984 105 K HN -0.114 nan 8.250 nan 0.000 0.473 106 L N 6.468 127.664 121.223 -0.046 0.000 2.319 106 L HA 0.279 4.635 4.340 0.026 0.000 0.280 106 L C -0.861 176.006 176.870 -0.005 0.000 1.099 106 L CA -0.092 54.733 54.840 -0.025 0.000 0.828 106 L CB 0.611 42.664 42.059 -0.011 0.000 1.150 106 L HN 0.533 nan 8.230 nan 0.000 0.442 107 I N 4.363 124.944 120.570 0.017 0.000 2.354 107 I HA 0.332 4.518 4.170 0.026 0.000 0.292 107 I C 0.429 176.635 176.117 0.149 0.000 0.989 107 I CA -0.326 61.012 61.300 0.063 0.000 1.188 107 I CB 1.300 39.325 38.000 0.043 0.000 1.342 107 I HN 0.677 nan 8.210 nan 0.000 0.457 108 T N 4.381 119.008 114.554 0.122 0.000 2.929 108 T HA 0.788 5.154 4.350 0.026 0.000 0.284 108 T C -0.610 174.211 174.700 0.201 0.000 1.014 108 T CA -0.453 61.701 62.100 0.090 0.000 1.051 108 T CB 1.817 70.687 68.868 0.003 0.000 1.028 108 T HN 0.551 nan 8.240 nan 0.000 0.485 109 Y N -1.543 118.758 120.300 0.001 0.000 2.725 109 Y HA 0.754 5.319 4.550 0.026 0.000 0.333 109 Y C -0.432 175.470 175.900 0.003 0.000 1.242 109 Y CA -1.195 56.906 58.100 0.002 0.000 1.059 109 Y CB 0.807 39.267 38.460 0.000 0.000 1.306 109 Y HN 0.975 nan 8.280 nan 0.000 0.454 110 T N -2.752 111.883 114.554 0.135 0.000 2.858 110 T HA 0.389 4.754 4.350 0.026 0.000 0.285 110 T C 0.392 175.141 174.700 0.081 0.000 1.052 110 T CA -0.266 61.853 62.100 0.031 0.000 1.009 110 T CB 1.291 70.173 68.868 0.023 0.000 1.241 110 T HN 0.679 nan 8.240 nan 0.000 0.542 111 S N 1.216 116.936 115.700 0.033 0.000 2.374 111 S HA -0.161 4.325 4.470 0.026 0.000 0.227 111 S C 1.582 176.215 174.600 0.054 0.000 1.037 111 S CA 2.038 60.262 58.200 0.040 0.000 1.024 111 S CB -0.750 62.459 63.200 0.015 0.000 0.861 111 S HN 0.975 nan 8.310 nan 0.000 0.456 112 D N 0.846 121.275 120.400 0.048 0.000 2.363 112 D HA -0.053 4.603 4.640 0.026 0.000 0.226 112 D C 0.726 177.057 176.300 0.052 0.000 1.020 112 D CA 0.444 54.469 54.000 0.042 0.000 0.892 112 D CB -0.367 40.451 40.800 0.030 0.000 0.900 112 D HN 0.253 nan 8.370 nan 0.000 0.531 113 D N 0.122 120.572 120.400 0.083 0.000 2.348 113 D HA 0.016 4.671 4.640 0.026 0.000 0.211 113 D C 0.422 176.753 176.300 0.052 0.000 0.998 113 D CA 0.126 54.171 54.000 0.076 0.000 0.873 113 D CB 0.651 41.529 40.800 0.129 0.000 0.925 113 D HN 0.279 nan 8.370 nan 0.000 0.524 114 I N 1.651 122.263 120.570 0.069 0.000 2.269 114 I HA 0.163 4.349 4.170 0.026 0.000 0.293 114 I C 0.993 177.127 176.117 0.029 0.000 1.106 114 I CA 0.244 61.572 61.300 0.047 0.000 1.248 114 I CB 0.351 38.391 38.000 0.066 0.000 1.444 114 I HN -0.205 nan 8.210 nan 0.000 0.497 115 R N 3.096 123.606 120.500 0.017 0.000 2.549 115 R HA 0.211 4.567 4.340 0.026 0.000 0.361 115 R C -0.001 176.309 176.300 0.017 0.000 0.969 115 R CA -0.105 56.005 56.100 0.017 0.000 1.158 115 R CB 0.728 31.037 30.300 0.015 0.000 1.456 115 R HN 0.699 nan 8.270 nan 0.000 0.540 116 S N -0.814 114.895 115.700 0.015 0.000 2.611 116 S HA 0.391 4.877 4.470 0.026 0.000 0.268 116 S C -0.480 174.128 174.600 0.013 0.000 1.156 116 S CA -0.980 57.231 58.200 0.017 0.000 0.817 116 S CB 0.893 64.104 63.200 0.018 0.000 1.122 116 S HN 0.071 nan 8.310 nan 0.000 0.466 117 I N 2.164 122.745 120.570 0.017 0.000 2.742 117 I HA 0.149 4.335 4.170 0.026 0.000 0.287 117 I C 0.035 176.158 176.117 0.009 0.000 1.186 117 I CA 0.654 61.963 61.300 0.016 0.000 1.417 117 I CB 0.394 38.407 38.000 0.023 0.000 1.377 117 I HN 0.648 nan 8.210 nan 0.000 0.556 118 S N 7.321 123.023 115.700 0.004 0.000 2.486 118 S HA 0.237 4.723 4.470 0.026 0.000 0.144 118 S C -1.867 172.725 174.600 -0.013 0.000 1.542 118 S CA -0.602 57.593 58.200 -0.009 0.000 1.262 118 S CB 0.839 64.031 63.200 -0.014 0.000 1.462 118 S HN 0.432 nan 8.310 nan 0.000 0.381 119 P HA -0.055 nan 4.420 nan 0.000 0.218 119 P C 1.245 178.475 177.300 -0.117 0.000 1.149 119 P CA 0.711 63.775 63.100 -0.061 0.000 0.817 119 P CB 0.203 31.870 31.700 -0.056 0.000 0.785 120 V N -0.350 119.499 119.914 -0.108 0.000 2.492 120 V HA 0.027 4.163 4.120 0.026 0.000 0.241 120 V C 2.433 178.590 176.094 0.105 0.000 1.041 120 V CA 1.619 63.885 62.300 -0.056 0.000 1.057 120 V CB -1.638 30.129 31.823 -0.093 0.000 0.711 120 V HN 0.023 nan 8.190 nan 0.000 0.468 121 A N 1.204 124.063 122.820 0.065 0.000 1.972 121 A HA -0.275 4.061 4.320 0.026 0.000 0.219 121 A C 2.166 179.880 177.584 0.217 0.000 1.169 121 A CA 1.974 54.098 52.037 0.144 0.000 0.635 121 A CB -0.515 18.432 19.000 -0.089 0.000 0.810 121 A HN 0.755 nan 8.150 nan 0.000 0.446 122 Q N -0.024 119.831 119.800 0.093 0.000 2.248 122 Q HA -0.229 4.127 4.340 0.026 0.000 0.208 122 Q C 1.597 177.599 176.000 0.003 0.000 0.984 122 Q CA 2.078 57.915 55.803 0.057 0.000 0.875 122 Q CB -0.627 28.116 28.738 0.009 0.000 0.910 122 Q HN 0.759 nan 8.270 nan 0.000 0.433 123 Q N -0.790 118.971 119.800 -0.066 0.000 2.425 123 Q HA 0.028 4.383 4.340 0.026 0.000 0.204 123 Q C 0.537 176.277 176.000 -0.434 0.000 0.933 123 Q CA 0.517 56.155 55.803 -0.274 0.000 0.939 123 Q CB 0.431 28.914 28.738 -0.424 0.000 1.044 123 Q HN 0.607 nan 8.270 nan 0.000 0.513 124 H N -0.957 118.140 119.070 0.045 0.000 2.767 124 H HA 0.159 4.730 4.556 0.025 0.000 0.260 124 H C 1.416 176.618 175.328 -0.210 0.000 1.172 124 H CA -0.053 55.998 56.048 0.005 0.000 1.048 124 H CB 0.865 30.689 29.762 0.103 0.000 1.697 124 H HN -0.009 nan 8.280 nan 0.000 0.606 125 V N 0.700 120.482 119.914 -0.220 0.000 2.392 125 V HA -0.243 3.893 4.120 0.026 0.000 0.249 125 V C 2.397 178.243 176.094 -0.414 0.000 1.059 125 V CA 1.638 63.595 62.300 -0.573 0.000 1.051 125 V CB -0.029 31.645 31.823 -0.248 0.000 0.658 125 V HN 0.345 nan 8.190 nan 0.000 0.455 126 Q N 0.287 119.960 119.800 -0.212 0.000 2.049 126 Q HA -0.122 4.234 4.340 0.026 0.000 0.198 126 Q C 2.580 178.513 176.000 -0.113 0.000 0.971 126 Q CA 2.279 57.999 55.803 -0.139 0.000 0.833 126 Q CB -0.843 27.842 28.738 -0.088 0.000 0.896 126 Q HN 0.841 nan 8.270 nan 0.000 0.434 127 T N -2.669 111.846 114.554 -0.064 0.000 2.942 127 T HA 0.285 4.651 4.350 0.026 0.000 0.265 127 T C 1.053 175.733 174.700 -0.033 0.000 1.062 127 T CA 0.710 62.805 62.100 -0.010 0.000 1.139 127 T CB -0.113 68.809 68.868 0.089 0.000 0.883 127 T HN 0.463 nan 8.240 nan 0.000 0.468 128 G N 0.971 109.717 108.800 -0.089 0.000 2.796 128 G HA2 -0.018 3.958 3.960 0.026 0.000 0.571 128 G HA3 -0.018 3.958 3.960 0.026 0.000 0.571 128 G C -0.788 174.172 174.900 0.101 0.000 1.370 128 G CA -0.340 44.752 45.100 -0.013 0.000 0.856 128 G HN 0.644 nan 8.290 nan 0.000 0.538 129 M N 0.741 120.436 119.600 0.158 0.000 2.446 129 M HA 0.477 4.973 4.480 0.026 0.000 0.294 129 M C 0.729 177.017 176.300 -0.020 0.000 1.158 129 M CA -0.378 54.929 55.300 0.012 0.000 0.899 129 M CB 2.635 35.237 32.600 0.003 0.000 1.687 129 M HN 1.121 nan 8.290 nan 0.000 0.455 130 T N -1.053 113.462 114.554 -0.064 0.000 2.813 130 T HA 0.290 4.656 4.350 0.026 0.000 0.297 130 T C 1.313 175.952 174.700 -0.101 0.000 1.036 130 T CA -0.796 61.260 62.100 -0.072 0.000 1.044 130 T CB 0.791 69.624 68.868 -0.059 0.000 0.993 130 T HN 0.517 nan 8.240 nan 0.000 0.535 131 I N 1.560 122.045 120.570 -0.142 0.000 2.208 131 I HA -0.114 4.072 4.170 0.026 0.000 0.245 131 I C 2.759 178.807 176.117 -0.115 0.000 1.097 131 I CA 2.033 63.236 61.300 -0.163 0.000 1.363 131 I CB -1.952 35.874 38.000 -0.291 0.000 1.051 131 I HN 0.981 nan 8.210 nan 0.000 0.413 132 G N -0.007 108.768 108.800 -0.043 0.000 2.418 132 G HA2 -0.245 3.731 3.960 0.026 0.000 0.217 132 G HA3 -0.245 3.731 3.960 0.026 0.000 0.217 132 G C 1.573 176.441 174.900 -0.052 0.000 1.158 132 G CA 0.273 45.408 45.100 0.058 0.000 0.771 132 G HN 0.431 nan 8.290 nan 0.000 0.545 133 Q N -0.289 119.468 119.800 -0.072 0.000 2.124 133 Q HA 0.023 4.379 4.340 0.026 0.000 0.202 133 Q C 2.655 178.536 176.000 -0.197 0.000 0.977 133 Q CA 0.860 56.592 55.803 -0.118 0.000 0.850 133 Q CB -0.243 28.414 28.738 -0.135 0.000 0.901 133 Q HN 0.446 nan 8.270 nan 0.000 0.429 134 L N -0.395 120.707 121.223 -0.202 0.000 2.046 134 L HA -0.235 4.121 4.340 0.026 0.000 0.208 134 L C 2.568 179.239 176.870 -0.332 0.000 1.077 134 L CA 0.767 55.468 54.840 -0.231 0.000 0.747 134 L CB -0.470 41.473 42.059 -0.194 0.000 0.896 134 L HN 0.375 nan 8.230 nan 0.000 0.432 135 C N -0.545 118.480 119.300 -0.459 0.000 2.432 135 C HA -0.195 4.280 4.460 0.026 0.000 0.277 135 C C 2.630 176.985 174.990 -1.059 0.000 1.249 135 C CA 0.790 59.354 59.018 -0.756 0.000 1.725 135 C CB -0.742 26.374 27.740 -1.039 0.000 2.028 135 C HN 0.590 nan 8.230 nan 0.000 0.477 136 D N 0.865 120.589 120.400 -1.127 0.000 2.092 136 D HA -0.140 4.516 4.640 0.026 0.000 0.193 136 D C 2.271 178.356 176.300 -0.358 0.000 0.994 136 D CA 1.970 55.439 54.000 -0.885 0.000 0.828 136 D CB -0.162 40.467 40.800 -0.285 0.000 0.963 136 D HN 0.432 nan 8.370 nan 0.000 0.450 137 A N 0.965 123.654 122.820 -0.218 0.000 1.902 137 A HA 0.001 4.337 4.320 0.026 0.000 0.217 137 A C 2.442 179.974 177.584 -0.087 0.000 1.181 137 A CA 2.354 54.364 52.037 -0.045 0.000 0.623 137 A CB -0.819 18.136 19.000 -0.074 0.000 0.818 137 A HN 0.345 nan 8.150 nan 0.000 0.443 138 A N -0.184 122.510 122.820 -0.211 0.000 1.902 138 A HA -0.081 4.255 4.320 0.026 0.000 0.217 138 A C 2.138 179.600 177.584 -0.203 0.000 1.181 138 A CA 1.655 53.560 52.037 -0.220 0.000 0.623 138 A CB -0.517 18.311 19.000 -0.286 0.000 0.818 138 A HN 0.508 nan 8.150 nan 0.000 0.443 139 I N -1.624 118.809 120.570 -0.229 0.000 2.296 139 I HA -0.128 4.058 4.170 0.026 0.000 0.242 139 I C 2.702 178.753 176.117 -0.111 0.000 1.087 139 I CA 0.972 62.183 61.300 -0.149 0.000 1.393 139 I CB -0.253 37.689 38.000 -0.097 0.000 1.093 139 I HN 0.214 nan 8.210 nan 0.000 0.421 140 R N -0.559 119.866 120.500 -0.125 0.000 2.161 140 R HA -0.026 4.330 4.340 0.026 0.000 0.213 140 R C 1.016 177.060 176.300 -0.427 0.000 1.055 140 R CA 1.008 56.978 56.100 -0.216 0.000 0.996 140 R CB 0.125 30.311 30.300 -0.190 0.000 0.901 140 R HN 0.337 nan 8.270 nan 0.000 0.456 141 Y N -0.968 119.299 120.300 -0.055 0.000 2.588 141 Y HA 0.225 4.783 4.550 0.013 0.000 0.247 141 Y C 0.533 176.402 175.900 -0.051 0.000 1.157 141 Y CA -0.434 57.642 58.100 -0.040 0.000 1.215 141 Y CB 1.053 39.493 38.460 -0.033 0.000 1.245 141 Y HN -0.153 nan 8.280 nan 0.000 0.534 142 S N 1.855 117.564 115.700 0.015 0.000 3.631 142 S HA -0.226 4.260 4.470 0.026 0.000 0.366 142 S C -0.181 174.411 174.600 -0.015 0.000 0.993 142 S CA 0.585 58.769 58.200 -0.028 0.000 1.167 142 S CB -1.199 61.991 63.200 -0.016 0.000 0.909 142 S HN 0.559 nan 8.310 nan 0.000 0.478 143 D N 0.233 120.621 120.400 -0.021 0.000 2.343 143 D HA 0.340 4.996 4.640 0.026 0.000 0.255 143 D C 1.389 177.648 176.300 -0.067 0.000 1.187 143 D CA 0.768 54.749 54.000 -0.031 0.000 0.875 143 D CB 0.906 41.682 40.800 -0.041 0.000 1.136 143 D HN 0.443 nan 8.370 nan 0.000 0.469 144 G N 2.926 111.703 108.800 -0.039 0.000 2.403 144 G HA2 -0.208 3.768 3.960 0.026 0.000 0.216 144 G HA3 -0.208 3.768 3.960 0.026 0.000 0.216 144 G C 1.439 176.308 174.900 -0.051 0.000 1.154 144 G CA 0.737 45.823 45.100 -0.025 0.000 0.784 144 G HN 0.529 nan 8.290 nan 0.000 0.538 145 T N 1.693 116.198 114.554 -0.082 0.000 2.777 145 T HA 0.046 4.412 4.350 0.026 0.000 0.266 145 T C 2.834 177.414 174.700 -0.200 0.000 1.040 145 T CA 1.379 63.395 62.100 -0.140 0.000 1.141 145 T CB -0.345 68.418 68.868 -0.175 0.000 0.868 145 T HN 0.350 nan 8.240 nan 0.000 0.444 146 A N 1.655 124.356 122.820 -0.198 0.000 1.883 146 A HA 0.044 4.379 4.320 0.026 0.000 0.217 146 A C 2.660 180.139 177.584 -0.174 0.000 1.186 146 A CA 2.031 53.941 52.037 -0.211 0.000 0.624 146 A CB -1.212 17.673 19.000 -0.192 0.000 0.822 146 A HN 0.514 nan 8.150 nan 0.000 0.444 147 A N 0.122 122.852 122.820 -0.150 0.000 1.883 147 A HA -0.225 4.111 4.320 0.026 0.000 0.217 147 A C 1.924 179.485 177.584 -0.038 0.000 1.186 147 A CA 1.981 53.943 52.037 -0.126 0.000 0.624 147 A CB -0.698 18.223 19.000 -0.131 0.000 0.822 147 A HN 0.549 nan 8.150 nan 0.000 0.444 148 N N 0.101 118.781 118.700 -0.034 0.000 2.166 148 N HA -0.089 4.667 4.740 0.026 0.000 0.186 148 N C 1.579 177.060 175.510 -0.048 0.000 1.019 148 N CA 1.348 54.382 53.050 -0.027 0.000 0.856 148 N CB -0.504 37.962 38.487 -0.036 0.000 0.993 148 N HN 0.526 nan 8.380 nan 0.000 0.426 149 L N 0.194 121.360 121.223 -0.096 0.000 2.109 149 L HA -0.037 4.319 4.340 0.026 0.000 0.207 149 L C 2.070 178.907 176.870 -0.056 0.000 1.086 149 L CA 0.570 55.355 54.840 -0.092 0.000 0.760 149 L CB -0.318 41.640 42.059 -0.168 0.000 0.910 149 L HN 0.121 nan 8.230 nan 0.000 0.437 150 L N -0.662 120.521 121.223 -0.067 0.000 2.093 150 L HA -0.210 4.146 4.340 0.026 0.000 0.208 150 L C 2.485 179.359 176.870 0.007 0.000 1.085 150 L CA 1.038 55.855 54.840 -0.038 0.000 0.755 150 L CB -0.385 41.628 42.059 -0.076 0.000 0.904 150 L HN 0.248 nan 8.230 nan 0.000 0.435 151 L N -0.327 120.904 121.223 0.014 0.000 2.042 151 L HA -0.225 4.131 4.340 0.026 0.000 0.210 151 L C 2.845 179.734 176.870 0.033 0.000 1.076 151 L CA 1.318 56.181 54.840 0.038 0.000 0.749 151 L CB -0.647 41.427 42.059 0.024 0.000 0.893 151 L HN 0.254 nan 8.230 nan 0.000 0.432 152 A N -0.550 122.280 122.820 0.017 0.000 1.969 152 A HA -0.273 4.063 4.320 0.026 0.000 0.218 152 A C 1.925 179.530 177.584 0.035 0.000 1.169 152 A CA 2.005 54.055 52.037 0.022 0.000 0.635 152 A CB -0.586 18.422 19.000 0.013 0.000 0.810 152 A HN 0.439 nan 8.150 nan 0.000 0.445 153 D N -0.792 119.632 120.400 0.041 0.000 2.117 153 D HA -0.133 4.523 4.640 0.026 0.000 0.197 153 D C 1.742 178.080 176.300 0.064 0.000 0.987 153 D CA 1.059 55.101 54.000 0.071 0.000 0.829 153 D CB -0.111 40.750 40.800 0.102 0.000 0.961 153 D HN 0.241 nan 8.370 nan 0.000 0.460 154 L N -0.169 121.087 121.223 0.055 0.000 2.046 154 L HA 0.138 4.493 4.340 0.026 0.000 0.208 154 L C 1.322 178.220 176.870 0.045 0.000 1.077 154 L CA 1.720 56.589 54.840 0.049 0.000 0.747 154 L CB -0.794 41.306 42.059 0.068 0.000 0.896 154 L HN 0.313 nan 8.230 nan 0.000 0.432 155 G N -2.192 106.636 108.800 0.046 0.000 2.725 155 G HA2 0.328 4.304 3.960 0.026 0.000 0.220 155 G HA3 0.328 4.304 3.960 0.026 0.000 0.220 155 G C 0.438 175.362 174.900 0.040 0.000 1.357 155 G CA -0.433 44.690 45.100 0.038 0.000 0.866 155 G HN 1.475 nan 8.290 nan 0.000 0.548 156 G N -1.291 107.528 108.800 0.032 0.000 2.725 156 G HA2 0.290 4.266 3.960 0.026 0.000 0.220 156 G HA3 0.290 4.266 3.960 0.026 0.000 0.220 156 G C -1.924 172.994 174.900 0.030 0.000 1.357 156 G CA 0.433 45.552 45.100 0.032 0.000 0.866 156 G HN 1.471 nan 8.290 nan 0.000 0.548 157 P HA 0.401 nan 4.420 nan 0.000 0.268 157 P C 0.998 178.313 177.300 0.025 0.000 1.208 157 P CA 1.848 64.963 63.100 0.024 0.000 0.777 157 P CB 0.375 32.089 31.700 0.024 0.000 0.875 158 G N 1.351 110.161 108.800 0.016 0.000 2.249 158 G HA2 -0.096 3.880 3.960 0.026 0.000 0.273 158 G HA3 -0.096 3.880 3.960 0.026 0.000 0.273 158 G C 0.849 175.752 174.900 0.005 0.000 1.036 158 G CA 0.662 45.767 45.100 0.009 0.000 0.824 158 G HN 1.076 nan 8.290 nan 0.000 0.504 159 G N -1.507 107.299 108.800 0.010 0.000 2.258 159 G HA2 0.248 4.224 3.960 0.026 0.000 0.274 159 G HA3 0.248 4.224 3.960 0.026 0.000 0.274 159 G C 1.865 176.775 174.900 0.016 0.000 1.021 159 G CA 0.954 46.059 45.100 0.009 0.000 0.798 159 G HN 2.664 nan 8.290 nan 0.000 0.507 160 G N -2.359 106.461 108.800 0.032 0.000 2.213 160 G HA2 -0.104 3.872 3.960 0.026 0.000 0.226 160 G HA3 -0.104 3.872 3.960 0.026 0.000 0.226 160 G C 1.699 176.650 174.900 0.085 0.000 0.992 160 G CA 1.427 46.562 45.100 0.058 0.000 0.632 160 G HN 2.109 nan 8.290 nan 0.000 0.511 161 T N -1.020 113.560 114.554 0.044 0.000 2.788 161 T HA 0.294 4.660 4.350 0.026 0.000 0.268 161 T C 2.518 177.296 174.700 0.130 0.000 1.044 161 T CA 2.262 64.394 62.100 0.052 0.000 1.139 161 T CB -0.434 68.415 68.868 -0.030 0.000 0.867 161 T HN 1.429 nan 8.240 nan 0.000 0.454 162 A N 1.892 124.767 122.820 0.090 0.000 1.898 162 A HA 0.385 4.721 4.320 0.026 0.000 0.216 162 A C 2.816 180.463 177.584 0.104 0.000 1.181 162 A CA 1.749 53.838 52.037 0.086 0.000 0.620 162 A CB -1.356 17.677 19.000 0.055 0.000 0.819 162 A HN 0.746 nan 8.150 nan 0.000 0.442 163 A N -1.255 121.633 122.820 0.112 0.000 1.930 163 A HA 0.013 4.348 4.320 0.026 0.000 0.217 163 A C 2.020 179.700 177.584 0.159 0.000 1.175 163 A CA 1.458 53.565 52.037 0.115 0.000 0.627 163 A CB -0.680 18.380 19.000 0.100 0.000 0.815 163 A HN 0.703 nan 8.150 nan 0.000 0.443 164 F N 1.440 121.430 119.950 0.066 0.000 2.102 164 F HA -0.159 4.384 4.527 0.027 0.000 0.298 164 F C 2.385 178.260 175.800 0.124 0.000 1.105 164 F CA 2.340 60.397 58.000 0.095 0.000 1.239 164 F CB -0.674 38.358 39.000 0.053 0.000 0.991 164 F HN 0.193 nan 8.300 nan 0.000 0.474 165 T N 0.059 114.690 114.554 0.130 0.000 2.746 165 T HA -0.128 4.238 4.350 0.026 0.000 0.267 165 T C 2.148 176.819 174.700 -0.048 0.000 1.039 165 T CA 1.395 63.511 62.100 0.025 0.000 1.142 165 T CB -1.227 67.716 68.868 0.125 0.000 0.866 165 T HN 0.492 nan 8.240 nan 0.000 0.444 166 G N -0.052 108.751 108.800 0.005 0.000 2.442 166 G HA2 -0.255 3.720 3.960 0.026 0.000 0.219 166 G HA3 -0.255 3.720 3.960 0.026 0.000 0.219 166 G C 1.363 176.247 174.900 -0.026 0.000 1.141 166 G CA 0.718 45.818 45.100 -0.001 0.000 0.763 166 G HN 0.532 nan 8.290 nan 0.000 0.554 167 Y N 1.212 121.419 120.300 -0.155 0.000 2.181 167 Y HA -0.039 4.526 4.550 0.026 0.000 0.288 167 Y C 2.586 178.351 175.900 -0.225 0.000 1.146 167 Y CA 1.296 59.282 58.100 -0.190 0.000 1.164 167 Y CB -0.253 38.084 38.460 -0.205 0.000 0.982 167 Y HN 0.113 nan 8.280 nan 0.000 0.515 168 L N -0.361 120.654 121.223 -0.348 0.000 2.083 168 L HA -0.235 4.121 4.340 0.026 0.000 0.209 168 L C 2.588 179.308 176.870 -0.250 0.000 1.083 168 L CA 1.153 55.795 54.840 -0.331 0.000 0.752 168 L CB -0.578 41.346 42.059 -0.225 0.000 0.899 168 L HN 0.139 nan 8.230 nan 0.000 0.433 169 R N 0.274 120.667 120.500 -0.178 0.000 2.105 169 R HA -0.136 4.220 4.340 0.026 0.000 0.239 169 R C 2.512 178.714 176.300 -0.164 0.000 1.135 169 R CA 1.695 57.715 56.100 -0.133 0.000 0.967 169 R CB -1.014 29.238 30.300 -0.081 0.000 0.861 169 R HN 0.519 nan 8.270 nan 0.000 0.442 170 S N 0.510 116.077 115.700 -0.222 0.000 2.474 170 S HA -0.025 4.461 4.470 0.026 0.000 0.235 170 S C 1.793 176.231 174.600 -0.270 0.000 0.997 170 S CA 0.668 58.730 58.200 -0.230 0.000 0.949 170 S CB -0.229 62.820 63.200 -0.251 0.000 0.766 170 S HN 0.276 nan 8.310 nan 0.000 0.517 171 L N 0.839 121.864 121.223 -0.331 0.000 2.653 171 L HA 0.392 4.748 4.340 0.026 0.000 0.231 171 L C 1.722 178.488 176.870 -0.172 0.000 1.153 171 L CA 0.231 54.909 54.840 -0.271 0.000 0.933 171 L CB -0.474 41.384 42.059 -0.335 0.000 1.175 171 L HN 0.564 nan 8.230 nan 0.000 0.473 172 G N 0.301 109.011 108.800 -0.150 0.000 2.159 172 G HA2 -0.294 3.681 3.960 0.026 0.000 0.256 172 G HA3 -0.294 3.681 3.960 0.026 0.000 0.256 172 G C 0.050 174.882 174.900 -0.114 0.000 0.977 172 G CA 0.231 45.263 45.100 -0.113 0.000 0.652 172 G HN 0.418 nan 8.290 nan 0.000 0.531 173 D N 1.300 121.625 120.400 -0.125 0.000 2.393 173 D HA 0.471 5.127 4.640 0.026 0.000 0.232 173 D C 1.688 177.934 176.300 -0.090 0.000 1.192 173 D CA 0.483 54.417 54.000 -0.111 0.000 0.882 173 D CB 0.504 41.248 40.800 -0.095 0.000 1.038 173 D HN 0.286 nan 8.370 nan 0.000 0.499 174 T N 0.136 114.637 114.554 -0.089 0.000 3.122 174 T HA 0.117 4.483 4.350 0.026 0.000 0.250 174 T C 1.341 176.007 174.700 -0.057 0.000 1.067 174 T CA -0.097 61.963 62.100 -0.066 0.000 0.966 174 T CB 0.260 69.090 68.868 -0.065 0.000 1.002 174 T HN 0.151 nan 8.240 nan 0.000 0.542 175 V N 0.574 120.448 119.914 -0.067 0.000 2.627 175 V HA 0.177 4.312 4.120 0.026 0.000 0.239 175 V C 1.387 177.461 176.094 -0.032 0.000 1.077 175 V CA 0.337 62.598 62.300 -0.065 0.000 1.103 175 V CB -0.011 31.749 31.823 -0.105 0.000 0.802 175 V HN 0.408 nan 8.190 nan 0.000 0.482 176 S N 1.879 117.573 115.700 -0.010 0.000 2.579 176 S HA 0.462 4.948 4.470 0.026 0.000 0.275 176 S C 0.001 174.703 174.600 0.169 0.000 1.345 176 S CA -0.226 58.011 58.200 0.062 0.000 1.031 176 S CB 0.272 63.579 63.200 0.179 0.000 0.892 176 S HN 0.661 nan 8.310 nan 0.000 0.529 177 R N 0.495 121.164 120.500 0.282 0.000 2.566 177 R HA 0.657 5.013 4.340 0.026 0.000 0.271 177 R C -2.108 174.405 176.300 0.354 0.000 1.071 177 R CA -0.928 55.329 56.100 0.263 0.000 0.915 177 R CB 0.684 31.061 30.300 0.127 0.000 1.228 177 R HN 0.420 nan 8.270 nan 0.000 0.449 178 L N 2.207 123.592 121.223 0.269 0.000 2.333 178 L HA 0.451 4.807 4.340 0.026 0.000 0.280 178 L C -0.419 176.459 176.870 0.014 0.000 1.004 178 L CA 0.091 54.971 54.840 0.066 0.000 0.820 178 L CB 1.766 43.737 42.059 -0.146 0.000 1.247 178 L HN 0.840 nan 8.230 nan 0.000 0.416 179 D N 3.514 123.892 120.400 -0.036 0.000 2.473 179 D HA 0.335 4.991 4.640 0.026 0.000 0.230 179 D C -0.114 176.153 176.300 -0.055 0.000 1.097 179 D CA 0.387 54.374 54.000 -0.023 0.000 0.861 179 D CB 1.444 42.245 40.800 0.001 0.000 1.114 179 D HN 0.532 nan 8.370 nan 0.000 0.500 180 A N 1.075 123.829 122.820 -0.109 0.000 2.569 180 A HA 0.550 4.886 4.320 0.026 0.000 0.290 180 A C -0.521 176.951 177.584 -0.187 0.000 1.136 180 A CA -0.686 51.287 52.037 -0.106 0.000 0.710 180 A CB 1.905 20.866 19.000 -0.066 0.000 1.303 180 A HN 0.011 nan 8.150 nan 0.000 0.413 181 E N 0.246 120.366 120.200 -0.134 0.000 2.664 181 E HA 0.543 4.909 4.350 0.026 0.000 0.245 181 E C -0.890 175.659 176.600 -0.085 0.000 1.016 181 E CA -0.866 55.447 56.400 -0.146 0.000 0.963 181 E CB 0.446 30.097 29.700 -0.081 0.000 1.360 181 E HN 0.439 nan 8.360 nan 0.000 0.472 182 E N 1.253 121.436 120.200 -0.028 0.000 2.373 182 E HA 0.072 4.438 4.350 0.026 0.000 0.267 182 E C -1.611 174.993 176.600 0.005 0.000 1.032 182 E CA -1.786 54.619 56.400 0.009 0.000 0.889 182 E CB 1.061 30.785 29.700 0.040 0.000 0.984 182 E HN 0.400 nan 8.360 nan 0.000 0.425 183 P HA 0.097 nan 4.420 nan 0.000 0.261 183 P C 0.368 177.689 177.300 0.034 0.000 1.268 183 P CA 0.290 63.408 63.100 0.031 0.000 0.833 183 P CB 0.617 32.341 31.700 0.040 0.000 1.231 184 E N 0.855 121.067 120.200 0.020 0.000 2.204 184 E HA -0.127 4.239 4.350 0.026 0.000 0.195 184 E C 1.838 178.453 176.600 0.025 0.000 0.990 184 E CA 0.978 57.396 56.400 0.030 0.000 0.821 184 E CB -1.062 28.646 29.700 0.014 0.000 0.750 184 E HN 0.304 nan 8.360 nan 0.000 0.477 185 L N -0.659 120.553 121.223 -0.018 0.000 2.456 185 L HA 0.014 4.370 4.340 0.026 0.000 0.224 185 L C 1.057 177.943 176.870 0.027 0.000 1.148 185 L CA 1.370 56.186 54.840 -0.040 0.000 0.825 185 L CB -0.288 41.663 42.059 -0.181 0.000 0.937 185 L HN -0.033 nan 8.230 nan 0.000 0.450 186 N N 0.815 119.548 118.700 0.055 0.000 2.398 186 N HA 0.041 4.797 4.740 0.026 0.000 0.188 186 N C 1.165 176.740 175.510 0.109 0.000 1.122 186 N CA 0.401 53.498 53.050 0.079 0.000 0.866 186 N CB 0.126 38.648 38.487 0.058 0.000 0.970 186 N HN 0.571 nan 8.380 nan 0.000 0.462 187 R N 0.302 120.890 120.500 0.146 0.000 2.437 187 R HA 0.147 4.503 4.340 0.026 0.000 0.257 187 R C -0.465 176.018 176.300 0.304 0.000 0.927 187 R CA -0.276 55.983 56.100 0.265 0.000 1.078 187 R CB 0.674 31.140 30.300 0.276 0.000 1.161 187 R HN 0.116 nan 8.270 nan 0.000 0.529 188 D N 2.935 123.437 120.400 0.170 0.000 2.443 188 D HA 0.062 4.718 4.640 0.026 0.000 0.239 188 D C -2.216 174.102 176.300 0.031 0.000 1.136 188 D CA -1.030 53.029 54.000 0.097 0.000 0.879 188 D CB 0.794 41.617 40.800 0.038 0.000 1.195 188 D HN -0.098 nan 8.370 nan 0.000 0.443 189 P HA 0.126 nan 4.420 nan 0.000 0.269 189 P C -2.478 174.583 177.300 -0.398 0.000 1.215 189 P CA -0.974 61.937 63.100 -0.316 0.000 0.780 189 P CB -0.350 31.261 31.700 -0.149 0.000 0.898 190 P HA 0.006 nan 4.420 nan 0.000 0.264 190 P C 1.089 178.246 177.300 -0.237 0.000 1.183 190 P CA 1.585 64.457 63.100 -0.380 0.000 0.763 190 P CB -0.067 31.411 31.700 -0.370 0.000 0.807 191 G N 1.965 110.646 108.800 -0.199 0.000 2.268 191 G HA2 -0.240 3.736 3.960 0.026 0.000 0.240 191 G HA3 -0.240 3.736 3.960 0.026 0.000 0.240 191 G C 0.301 175.128 174.900 -0.122 0.000 1.010 191 G CA 0.030 45.035 45.100 -0.158 0.000 0.618 191 G HN 0.637 nan 8.290 nan 0.000 0.516 192 D N 1.152 121.485 120.400 -0.112 0.000 2.443 192 D HA 0.197 4.852 4.640 0.026 0.000 0.239 192 D C 1.350 177.613 176.300 -0.061 0.000 1.136 192 D CA 0.261 54.218 54.000 -0.072 0.000 0.879 192 D CB 0.468 41.234 40.800 -0.056 0.000 1.195 192 D HN 0.549 nan 8.370 nan 0.000 0.443 193 E N 2.321 122.494 120.200 -0.044 0.000 2.435 193 E HA -0.015 4.351 4.350 0.026 0.000 0.195 193 E C 0.325 176.921 176.600 -0.007 0.000 1.029 193 E CA 0.055 56.434 56.400 -0.034 0.000 0.865 193 E CB 0.414 30.095 29.700 -0.032 0.000 0.833 193 E HN 0.265 nan 8.360 nan 0.000 0.510 194 R N 1.932 122.433 120.500 0.001 0.000 2.640 194 R HA -0.047 4.309 4.340 0.026 0.000 0.270 194 R C -0.125 176.201 176.300 0.044 0.000 1.024 194 R CA 0.379 56.492 56.100 0.021 0.000 1.085 194 R CB 0.176 30.484 30.300 0.014 0.000 0.963 194 R HN 0.065 nan 8.270 nan 0.000 0.426 195 D N 0.036 120.485 120.400 0.082 0.000 2.870 195 D HA -0.152 4.504 4.640 0.026 0.000 0.228 195 D C -0.225 176.209 176.300 0.223 0.000 1.147 195 D CA 1.781 55.872 54.000 0.152 0.000 0.757 195 D CB -1.190 39.649 40.800 0.065 0.000 1.091 195 D HN 0.734 nan 8.370 nan 0.000 0.429 196 T N -3.819 110.805 114.554 0.115 0.000 2.940 196 T HA 0.693 5.059 4.350 0.026 0.000 0.288 196 T C 0.176 174.671 174.700 -0.341 0.000 1.033 196 T CA -0.422 61.635 62.100 -0.072 0.000 1.033 196 T CB 3.342 72.174 68.868 -0.059 0.000 1.079 196 T HN 0.023 nan 8.240 nan 0.000 0.496 197 T N 0.009 114.229 114.554 -0.556 0.000 2.645 197 T HA 0.818 5.184 4.350 0.026 0.000 0.273 197 T C -0.783 173.795 174.700 -0.204 0.000 0.960 197 T CA -0.180 61.597 62.100 -0.539 0.000 1.051 197 T CB 1.389 69.640 68.868 -1.028 0.000 1.366 197 T HN 1.220 nan 8.240 nan 0.000 0.536 198 T N -0.694 113.776 114.554 -0.140 0.000 2.906 198 T HA 0.582 4.948 4.350 0.026 0.000 0.295 198 T C -2.352 172.324 174.700 -0.040 0.000 1.075 198 T CA -1.645 60.450 62.100 -0.009 0.000 1.005 198 T CB 1.415 70.278 68.868 -0.008 0.000 1.136 198 T HN 0.257 nan 8.240 nan 0.000 0.498 199 P HA -0.136 nan 4.420 nan 0.000 0.216 199 P C 1.242 178.539 177.300 -0.005 0.000 1.153 199 P CA 1.340 64.421 63.100 -0.032 0.000 0.858 199 P CB -0.133 31.545 31.700 -0.037 0.000 0.789 200 H N -0.731 118.166 119.070 -0.288 0.000 2.293 200 H HA -0.116 4.456 4.556 0.026 0.000 0.300 200 H C 1.851 176.952 175.328 -0.378 0.000 1.082 200 H CA 1.238 56.860 56.048 -0.710 0.000 1.308 200 H CB -0.140 29.199 29.762 -0.706 0.000 1.375 200 H HN -0.001 nan 8.280 nan 0.000 0.495 201 A N 0.710 123.427 122.820 -0.172 0.000 1.873 201 A HA -0.141 4.194 4.320 0.026 0.000 0.215 201 A C 2.324 179.869 177.584 -0.065 0.000 1.186 201 A CA 1.481 53.410 52.037 -0.179 0.000 0.616 201 A CB -0.611 18.292 19.000 -0.162 0.000 0.823 201 A HN 0.493 nan 8.150 nan 0.000 0.442 202 I N -0.239 120.315 120.570 -0.027 0.000 2.439 202 I HA -0.080 4.106 4.170 0.026 0.000 0.251 202 I C 2.529 178.693 176.117 0.078 0.000 1.139 202 I CA 1.057 62.389 61.300 0.053 0.000 1.438 202 I CB -0.394 37.647 38.000 0.068 0.000 1.085 202 I HN 0.282 nan 8.210 nan 0.000 0.427 203 A N 0.294 123.167 122.820 0.087 0.000 1.902 203 A HA -0.160 4.176 4.320 0.026 0.000 0.217 203 A C 2.279 179.940 177.584 0.128 0.000 1.181 203 A CA 1.825 53.950 52.037 0.148 0.000 0.623 203 A CB -0.964 18.223 19.000 0.311 0.000 0.818 203 A HN 0.479 nan 8.150 nan 0.000 0.443 204 L N -0.702 120.580 121.223 0.098 0.000 2.093 204 L HA -0.126 4.230 4.340 0.026 0.000 0.208 204 L C 2.493 179.381 176.870 0.030 0.000 1.085 204 L CA 0.762 55.643 54.840 0.068 0.000 0.755 204 L CB -0.538 41.534 42.059 0.022 0.000 0.904 204 L HN 0.239 nan 8.230 nan 0.000 0.435 205 V N -0.035 119.893 119.914 0.024 0.000 2.295 205 V HA -0.285 3.851 4.120 0.026 0.000 0.246 205 V C 2.381 178.507 176.094 0.053 0.000 1.049 205 V CA 1.627 63.939 62.300 0.021 0.000 1.024 205 V CB -0.338 31.513 31.823 0.047 0.000 0.648 205 V HN 0.297 nan 8.190 nan 0.000 0.447 206 L N -0.090 121.180 121.223 0.079 0.000 2.083 206 L HA -0.202 4.154 4.340 0.026 0.000 0.209 206 L C 2.483 179.386 176.870 0.055 0.000 1.083 206 L CA 2.146 57.035 54.840 0.082 0.000 0.752 206 L CB -0.794 41.316 42.059 0.085 0.000 0.899 206 L HN 0.414 nan 8.230 nan 0.000 0.433 207 Q N -1.017 118.809 119.800 0.043 0.000 2.061 207 Q HA -0.285 4.071 4.340 0.026 0.000 0.204 207 Q C 2.197 178.210 176.000 0.022 0.000 0.984 207 Q CA 2.222 58.038 55.803 0.021 0.000 0.846 207 Q CB -0.118 28.639 28.738 0.032 0.000 0.902 207 Q HN 0.659 nan 8.270 nan 0.000 0.421 208 Q N -0.120 119.693 119.800 0.022 0.000 2.124 208 Q HA -0.132 4.224 4.340 0.026 0.000 0.202 208 Q C 2.225 178.247 176.000 0.037 0.000 0.977 208 Q CA 1.283 57.094 55.803 0.014 0.000 0.850 208 Q CB -0.014 28.714 28.738 -0.016 0.000 0.901 208 Q HN 0.429 nan 8.270 nan 0.000 0.429 209 L N -0.490 120.769 121.223 0.059 0.000 2.056 209 L HA -0.144 4.212 4.340 0.026 0.000 0.207 209 L C 2.144 179.073 176.870 0.098 0.000 1.078 209 L CA 0.826 55.724 54.840 0.095 0.000 0.749 209 L CB -0.186 41.949 42.059 0.127 0.000 0.901 209 L HN 0.095 nan 8.230 nan 0.000 0.433 210 V N -0.989 118.980 119.914 0.091 0.000 2.672 210 V HA -0.032 4.104 4.120 0.026 0.000 0.242 210 V C 1.884 178.046 176.094 0.114 0.000 1.059 210 V CA 0.805 63.176 62.300 0.118 0.000 1.081 210 V CB 0.413 32.315 31.823 0.132 0.000 0.752 210 V HN 0.279 nan 8.190 nan 0.000 0.472 211 L N -0.665 120.595 121.223 0.062 0.000 2.515 211 L HA 0.408 4.764 4.340 0.026 0.000 0.223 211 L C 1.490 178.382 176.870 0.037 0.000 1.079 211 L CA 0.666 55.534 54.840 0.046 0.000 0.857 211 L CB -0.171 41.873 42.059 -0.025 0.000 1.050 211 L HN 0.421 nan 8.230 nan 0.000 0.476 212 G N -0.767 108.053 108.800 0.034 0.000 2.736 212 G HA2 0.140 4.116 3.960 0.026 0.000 0.229 212 G HA3 0.140 4.116 3.960 0.026 0.000 0.229 212 G C 0.134 175.056 174.900 0.036 0.000 1.380 212 G CA -0.375 44.740 45.100 0.026 0.000 1.040 212 G HN 0.030 nan 8.290 nan 0.000 0.568 213 N N 0.221 118.938 118.700 0.028 0.000 2.328 213 N HA 0.180 4.936 4.740 0.026 0.000 0.247 213 N C 1.544 177.080 175.510 0.044 0.000 1.165 213 N CA 0.329 53.401 53.050 0.037 0.000 0.873 213 N CB 1.165 39.669 38.487 0.029 0.000 1.125 213 N HN 0.428 nan 8.380 nan 0.000 0.513 214 A N 0.379 123.222 122.820 0.039 0.000 1.940 214 A HA -0.002 4.334 4.320 0.026 0.000 0.219 214 A C 0.961 178.612 177.584 0.111 0.000 1.176 214 A CA 1.002 53.061 52.037 0.036 0.000 0.631 214 A CB -0.039 18.969 19.000 0.014 0.000 0.814 214 A HN 0.240 nan 8.150 nan 0.000 0.446 215 L N 0.046 121.346 121.223 0.128 0.000 2.342 215 L HA 0.393 4.749 4.340 0.026 0.000 0.271 215 L C -2.318 174.619 176.870 0.112 0.000 1.008 215 L CA -2.589 52.349 54.840 0.163 0.000 0.818 215 L CB 1.970 44.120 42.059 0.150 0.000 1.296 215 L HN 0.028 nan 8.230 nan 0.000 0.427 216 P HA 0.149 nan 4.420 nan 0.000 0.272 216 P C -2.407 174.919 177.300 0.044 0.000 1.230 216 P CA -1.366 61.770 63.100 0.060 0.000 0.788 216 P CB 0.249 31.976 31.700 0.045 0.000 0.949 217 P HA -0.216 nan 4.420 nan 0.000 0.216 217 P C 1.115 178.414 177.300 -0.001 0.000 1.153 217 P CA 1.809 64.917 63.100 0.014 0.000 0.858 217 P CB -0.220 31.483 31.700 0.005 0.000 0.789 218 D N -0.031 120.365 120.400 -0.006 0.000 2.117 218 D HA -0.179 4.477 4.640 0.026 0.000 0.198 218 D C 1.514 177.796 176.300 -0.030 0.000 0.982 218 D CA 1.564 55.549 54.000 -0.025 0.000 0.828 218 D CB -1.004 39.783 40.800 -0.022 0.000 0.967 218 D HN 0.169 nan 8.370 nan 0.000 0.464 219 K N -0.155 120.246 120.400 0.003 0.000 2.103 219 K HA 0.005 4.341 4.320 0.026 0.000 0.204 219 K C 2.397 179.011 176.600 0.024 0.000 1.052 219 K CA 0.563 56.862 56.287 0.021 0.000 0.945 219 K CB -0.008 32.531 32.500 0.065 0.000 0.722 219 K HN 0.042 nan 8.250 nan 0.000 0.443 220 R N 1.028 121.549 120.500 0.035 0.000 2.091 220 R HA -0.147 4.209 4.340 0.026 0.000 0.238 220 R C 2.165 178.467 176.300 0.004 0.000 1.136 220 R CA 1.544 57.670 56.100 0.044 0.000 0.959 220 R CB -0.206 30.125 30.300 0.052 0.000 0.856 220 R HN 0.198 nan 8.270 nan 0.000 0.437 221 A N 0.825 123.620 122.820 -0.041 0.000 1.930 221 A HA -0.092 4.243 4.320 0.026 0.000 0.217 221 A C 2.170 179.641 177.584 -0.188 0.000 1.175 221 A CA 0.944 52.925 52.037 -0.093 0.000 0.627 221 A CB -0.392 18.549 19.000 -0.098 0.000 0.815 221 A HN 0.319 nan 8.150 nan 0.000 0.443 222 L N -1.080 119.995 121.223 -0.248 0.000 2.017 222 L HA -0.191 4.165 4.340 0.026 0.000 0.208 222 L C 2.562 179.142 176.870 -0.484 0.000 1.073 222 L CA 1.424 55.931 54.840 -0.555 0.000 0.745 222 L CB -0.527 41.207 42.059 -0.541 0.000 0.894 222 L HN 0.494 nan 8.230 nan 0.000 0.432 223 L N -0.775 120.407 121.223 -0.068 0.000 2.017 223 L HA -0.195 4.161 4.340 0.026 0.000 0.208 223 L C 2.454 179.399 176.870 0.125 0.000 1.073 223 L CA 2.118 57.063 54.840 0.175 0.000 0.745 223 L CB -0.741 41.428 42.059 0.183 0.000 0.894 223 L HN 0.157 nan 8.230 nan 0.000 0.432 224 T N -0.460 114.123 114.554 0.048 0.000 2.720 224 T HA -0.170 4.195 4.350 0.026 0.000 0.268 224 T C 1.488 176.198 174.700 0.017 0.000 1.037 224 T CA 1.604 63.743 62.100 0.065 0.000 1.144 224 T CB -0.392 68.506 68.868 0.051 0.000 0.864 224 T HN 0.395 nan 8.240 nan 0.000 0.444 225 D N -0.053 120.289 120.400 -0.096 0.000 2.117 225 D HA -0.064 4.591 4.640 0.026 0.000 0.198 225 D C 1.884 178.167 176.300 -0.028 0.000 0.982 225 D CA 0.677 54.598 54.000 -0.132 0.000 0.828 225 D CB -0.198 40.438 40.800 -0.274 0.000 0.967 225 D HN 0.443 nan 8.370 nan 0.000 0.464 226 W N 0.783 122.084 121.300 0.002 0.000 2.358 226 W HA -0.009 4.666 4.660 0.025 0.000 0.303 226 W C 2.312 178.826 176.519 -0.010 0.000 1.208 226 W CA 0.527 57.869 57.345 -0.006 0.000 1.274 226 W CB -0.896 28.562 29.460 -0.005 0.000 1.138 226 W HN 0.092 nan 8.180 nan 0.000 0.515 227 M N -0.089 119.649 119.600 0.230 0.000 2.159 227 M HA -0.130 4.366 4.480 0.026 0.000 0.263 227 M C 2.298 178.660 176.300 0.103 0.000 1.063 227 M CA 1.875 57.260 55.300 0.142 0.000 1.110 227 M CB -0.781 31.904 32.600 0.141 0.000 1.374 227 M HN -0.105 nan 8.290 nan 0.000 0.411 228 A N 0.542 123.415 122.820 0.089 0.000 1.972 228 A HA -0.110 4.226 4.320 0.026 0.000 0.219 228 A C 1.973 179.580 177.584 0.039 0.000 1.169 228 A CA 1.329 53.398 52.037 0.053 0.000 0.635 228 A CB -0.455 18.549 19.000 0.005 0.000 0.810 228 A HN 0.473 nan 8.150 nan 0.000 0.446 229 R N -0.229 120.303 120.500 0.053 0.000 2.388 229 R HA 0.085 4.441 4.340 0.026 0.000 0.247 229 R C 0.024 176.323 176.300 -0.002 0.000 0.931 229 R CA -0.288 55.834 56.100 0.038 0.000 1.082 229 R CB -0.246 30.099 30.300 0.075 0.000 1.135 229 R HN 0.484 nan 8.270 nan 0.000 0.525 230 N N 1.323 120.021 118.700 -0.004 0.000 2.407 230 N HA -0.093 4.663 4.740 0.026 0.000 0.250 230 N C 1.008 176.447 175.510 -0.118 0.000 1.236 230 N CA 0.715 53.725 53.050 -0.067 0.000 0.879 230 N CB 1.054 39.525 38.487 -0.028 0.000 1.088 230 N HN 0.108 nan 8.380 nan 0.000 0.450 231 T N -1.931 112.483 114.554 -0.234 0.000 3.069 231 T HA 0.021 4.387 4.350 0.026 0.000 0.252 231 T C 1.169 175.791 174.700 -0.131 0.000 1.053 231 T CA 0.696 62.664 62.100 -0.221 0.000 0.964 231 T CB -0.449 68.168 68.868 -0.419 0.000 1.005 231 T HN 0.559 nan 8.240 nan 0.000 0.532 232 T N -2.513 111.978 114.554 -0.106 0.000 3.054 232 T HA 0.410 4.776 4.350 0.026 0.000 0.255 232 T C 1.668 176.353 174.700 -0.024 0.000 1.035 232 T CA 0.291 62.359 62.100 -0.054 0.000 0.941 232 T CB 0.160 69.000 68.868 -0.047 0.000 1.026 232 T HN 0.347 nan 8.240 nan 0.000 0.533 233 G N 0.206 108.994 108.800 -0.020 0.000 3.324 233 G HA2 0.509 4.485 3.960 0.026 0.000 0.251 233 G HA3 0.509 4.485 3.960 0.026 0.000 0.251 233 G C 1.391 176.298 174.900 0.010 0.000 1.072 233 G CA 0.254 45.354 45.100 -0.001 0.000 0.787 233 G HN 0.538 nan 8.290 nan 0.000 0.537 234 A N 1.179 124.004 122.820 0.009 0.000 2.024 234 A HA 0.011 4.347 4.320 0.026 0.000 0.220 234 A C 1.997 179.595 177.584 0.023 0.000 1.164 234 A CA 1.192 53.241 52.037 0.020 0.000 0.643 234 A CB -0.129 18.882 19.000 0.017 0.000 0.806 234 A HN 0.320 nan 8.150 nan 0.000 0.451 235 K N -1.110 119.299 120.400 0.016 0.000 2.397 235 K HA 0.192 4.528 4.320 0.026 0.000 0.202 235 K C 0.967 177.570 176.600 0.006 0.000 1.022 235 K CA -0.124 56.170 56.287 0.013 0.000 1.141 235 K CB 0.490 32.996 32.500 0.010 0.000 0.857 235 K HN 0.407 nan 8.250 nan 0.000 0.514 236 R N 0.075 120.582 120.500 0.012 0.000 2.495 236 R HA 0.349 4.705 4.340 0.026 0.000 0.109 236 R C 1.747 178.068 176.300 0.034 0.000 1.362 236 R CA -0.626 55.478 56.100 0.006 0.000 1.165 236 R CB -0.320 29.978 30.300 -0.003 0.000 1.003 236 R HN -0.114 nan 8.270 nan 0.000 0.412 237 I N 1.626 122.225 120.570 0.048 0.000 2.208 237 I HA -0.271 3.915 4.170 0.026 0.000 0.245 237 I C 2.654 178.874 176.117 0.172 0.000 1.097 237 I CA 1.273 62.640 61.300 0.112 0.000 1.363 237 I CB -0.246 37.797 38.000 0.072 0.000 1.051 237 I HN 0.309 nan 8.210 nan 0.000 0.413 238 R N 1.819 122.380 120.500 0.103 0.000 2.117 238 R HA -0.184 4.172 4.340 0.026 0.000 0.243 238 R C 2.106 178.479 176.300 0.122 0.000 1.143 238 R CA 1.964 58.133 56.100 0.114 0.000 0.968 238 R CB -0.690 29.653 30.300 0.072 0.000 0.863 238 R HN 0.376 nan 8.270 nan 0.000 0.444 239 A N -0.918 121.950 122.820 0.080 0.000 2.121 239 A HA 0.069 4.405 4.320 0.026 0.000 0.218 239 A C 2.111 179.711 177.584 0.027 0.000 1.154 239 A CA 1.298 53.364 52.037 0.048 0.000 0.679 239 A CB -0.739 18.276 19.000 0.026 0.000 0.795 239 A HN 0.529 nan 8.150 nan 0.000 0.458 240 G N -2.043 106.784 108.800 0.045 0.000 2.838 240 G HA2 0.338 4.314 3.960 0.026 0.000 0.210 240 G HA3 0.338 4.314 3.960 0.026 0.000 0.210 240 G C 0.161 174.898 174.900 -0.272 0.000 1.153 240 G CA -0.149 44.897 45.100 -0.090 0.000 0.778 240 G HN 0.311 nan 8.290 nan 0.000 0.539 241 F N 0.835 120.697 119.950 -0.146 0.000 2.450 241 F HA 0.462 5.003 4.527 0.023 0.000 0.332 241 F C -1.949 173.766 175.800 -0.142 0.000 1.093 241 F CA -2.403 55.447 58.000 -0.249 0.000 1.003 241 F CB 2.027 40.897 39.000 -0.218 0.000 1.151 241 F HN -0.171 nan 8.300 nan 0.000 0.474 242 P HA 0.051 nan 4.420 nan 0.000 0.269 242 P C 0.052 177.494 177.300 0.238 0.000 1.217 242 P CA 0.072 63.226 63.100 0.090 0.000 0.783 242 P CB 0.701 32.481 31.700 0.133 0.000 0.898 243 A N 2.234 125.163 122.820 0.182 0.000 2.024 243 A HA -0.198 4.138 4.320 0.026 0.000 0.220 243 A C 1.450 179.160 177.584 0.210 0.000 1.164 243 A CA 1.998 54.139 52.037 0.172 0.000 0.643 243 A CB -1.156 17.911 19.000 0.112 0.000 0.806 243 A HN 0.678 nan 8.150 nan 0.000 0.451 244 D N -2.534 118.024 120.400 0.263 0.000 2.340 244 D HA 0.003 4.659 4.640 0.026 0.000 0.220 244 D C -0.166 176.282 176.300 0.247 0.000 1.039 244 D CA -0.208 53.921 54.000 0.215 0.000 0.866 244 D CB -0.373 40.517 40.800 0.151 0.000 0.913 244 D HN 0.489 nan 8.370 nan 0.000 0.523 245 W N 1.797 123.179 121.300 0.138 0.000 2.390 245 W HA 0.375 5.051 4.660 0.026 0.000 0.312 245 W C 0.830 177.430 176.519 0.134 0.000 1.123 245 W CA -1.025 56.421 57.345 0.169 0.000 1.202 245 W CB 0.967 30.574 29.460 0.245 0.000 1.251 245 W HN -0.330 nan 8.180 nan 0.000 0.511 246 K N 2.252 122.845 120.400 0.321 0.000 2.218 246 K HA 0.528 4.864 4.320 0.026 0.000 0.276 246 K C -1.155 175.634 176.600 0.314 0.000 1.022 246 K CA -0.263 56.173 56.287 0.248 0.000 0.946 246 K CB 0.773 33.356 32.500 0.138 0.000 1.000 246 K HN 0.358 nan 8.250 nan 0.000 0.468 247 V N 6.241 126.282 119.914 0.212 0.000 2.577 247 V HA 0.400 4.536 4.120 0.026 0.000 0.303 247 V C -0.305 175.886 176.094 0.161 0.000 1.042 247 V CA -0.892 61.500 62.300 0.153 0.000 0.872 247 V CB 1.434 33.292 31.823 0.059 0.000 0.998 247 V HN 0.767 nan 8.190 nan 0.000 0.423 248 I N 2.034 122.723 120.570 0.199 0.000 2.646 248 I HA 0.968 5.154 4.170 0.026 0.000 0.299 248 I C -1.244 174.936 176.117 0.104 0.000 1.036 248 I CA -0.279 61.117 61.300 0.161 0.000 1.074 248 I CB 2.374 40.513 38.000 0.232 0.000 1.258 248 I HN 0.754 nan 8.210 nan 0.000 0.430 249 D N 3.735 124.182 120.400 0.077 0.000 2.639 249 D HA 0.416 5.072 4.640 0.026 0.000 0.271 249 D C -1.727 174.600 176.300 0.045 0.000 1.254 249 D CA -0.718 53.313 54.000 0.053 0.000 0.810 249 D CB 2.431 43.250 40.800 0.032 0.000 1.351 249 D HN 0.579 nan 8.370 nan 0.000 0.427 250 K N 0.484 120.907 120.400 0.039 0.000 2.507 250 K HA 0.457 4.793 4.320 0.026 0.000 0.251 250 K C -0.777 175.839 176.600 0.025 0.000 0.943 250 K CA -0.306 55.996 56.287 0.024 0.000 0.794 250 K CB 1.580 34.097 32.500 0.029 0.000 1.188 250 K HN 0.600 nan 8.250 nan 0.000 0.428 251 T N -0.108 114.453 114.554 0.011 0.000 2.881 251 T HA 0.842 5.208 4.350 0.026 0.000 0.278 251 T C 0.313 175.032 174.700 0.032 0.000 0.982 251 T CA -0.689 61.421 62.100 0.017 0.000 0.989 251 T CB 1.578 70.449 68.868 0.005 0.000 1.058 251 T HN 0.581 nan 8.240 nan 0.000 0.529 252 G N -0.227 108.599 108.800 0.044 0.000 2.706 252 G HA2 0.600 4.575 3.960 0.026 0.000 0.297 252 G HA3 0.600 4.575 3.960 0.026 0.000 0.297 252 G C -1.296 173.636 174.900 0.053 0.000 1.403 252 G CA -0.789 44.352 45.100 0.068 0.000 0.954 252 G HN 0.863 nan 8.290 nan 0.000 0.500 253 T N -0.313 114.273 114.554 0.053 0.000 2.933 253 T HA 0.838 5.204 4.350 0.026 0.000 0.305 253 T C 0.124 174.846 174.700 0.037 0.000 1.092 253 T CA 0.001 62.123 62.100 0.036 0.000 1.008 253 T CB 2.007 70.887 68.868 0.019 0.000 1.102 253 T HN 1.301 nan 8.240 nan 0.000 0.469 254 G N 0.874 109.688 108.800 0.022 0.000 2.706 254 G HA2 0.591 4.566 3.960 0.026 0.000 0.307 254 G HA3 0.591 4.566 3.960 0.026 0.000 0.307 254 G C -1.575 173.283 174.900 -0.071 0.000 1.307 254 G CA -0.748 44.352 45.100 -0.001 0.000 0.790 254 G HN 0.582 nan 8.290 nan 0.000 0.503 255 D N -0.956 119.350 120.400 -0.156 0.000 2.384 255 D HA 0.226 4.882 4.640 0.026 0.000 0.244 255 D C -0.085 176.118 176.300 -0.161 0.000 1.251 255 D CA 0.617 54.363 54.000 -0.425 0.000 0.961 255 D CB 0.324 40.551 40.800 -0.956 0.000 1.116 255 D HN 0.431 nan 8.370 nan 0.000 0.484 256 Y N -0.584 119.577 120.300 -0.231 0.000 3.825 256 Y HA -0.190 4.376 4.550 0.027 0.000 0.221 256 Y C 1.336 177.216 175.900 -0.032 0.000 1.195 256 Y CA 0.683 58.738 58.100 -0.075 0.000 1.699 256 Y CB -2.012 36.432 38.460 -0.028 0.000 1.531 256 Y HN 0.762 nan 8.280 nan 0.000 0.640 257 G N 0.148 108.963 108.800 0.026 0.000 2.249 257 G HA2 -0.375 3.601 3.960 0.026 0.000 0.273 257 G HA3 -0.375 3.601 3.960 0.026 0.000 0.273 257 G C 0.265 175.202 174.900 0.063 0.000 1.036 257 G CA 0.126 45.251 45.100 0.043 0.000 0.824 257 G HN 0.560 nan 8.290 nan 0.000 0.504 258 R N 0.055 120.594 120.500 0.065 0.000 2.347 258 R HA 0.563 4.919 4.340 0.026 0.000 0.304 258 R C 0.353 176.682 176.300 0.049 0.000 1.072 258 R CA 0.738 56.888 56.100 0.084 0.000 0.980 258 R CB 0.992 31.354 30.300 0.103 0.000 0.986 258 R HN 0.697 nan 8.270 nan 0.000 0.448 259 A N 4.094 126.936 122.820 0.038 0.000 2.402 259 A HA 0.461 4.797 4.320 0.026 0.000 0.291 259 A C -1.230 176.344 177.584 -0.016 0.000 1.051 259 A CA -1.001 51.039 52.037 0.006 0.000 0.716 259 A CB 1.120 20.108 19.000 -0.021 0.000 1.223 259 A HN 0.670 nan 8.150 nan 0.000 0.425 260 N N 1.009 119.705 118.700 -0.007 0.000 2.380 260 N HA 0.741 5.497 4.740 0.026 0.000 0.290 260 N C -1.849 173.653 175.510 -0.014 0.000 1.236 260 N CA -0.388 52.645 53.050 -0.027 0.000 0.780 260 N CB 2.199 40.693 38.487 0.011 0.000 1.438 260 N HN 0.659 nan 8.380 nan 0.000 0.491 261 D N 0.344 120.730 120.400 -0.023 0.000 2.937 261 D HA 0.428 5.084 4.640 0.026 0.000 0.215 261 D C -1.224 175.078 176.300 0.004 0.000 1.274 261 D CA -0.480 53.519 54.000 -0.001 0.000 0.869 261 D CB 1.334 42.130 40.800 -0.006 0.000 1.675 261 D HN 0.494 nan 8.370 nan 0.000 0.538 262 I N 0.083 120.669 120.570 0.028 0.000 2.465 262 I HA 0.984 5.170 4.170 0.026 0.000 0.291 262 I C -0.918 175.218 176.117 0.032 0.000 1.014 262 I CA -0.804 60.518 61.300 0.037 0.000 1.093 262 I CB 1.941 39.983 38.000 0.071 0.000 1.267 262 I HN 0.392 nan 8.210 nan 0.000 0.431 263 A N 5.092 127.920 122.820 0.013 0.000 2.556 263 A HA 0.857 5.193 4.320 0.026 0.000 0.294 263 A C -1.262 176.295 177.584 -0.045 0.000 1.091 263 A CA -0.679 51.353 52.037 -0.007 0.000 0.704 263 A CB 2.088 21.062 19.000 -0.043 0.000 1.300 263 A HN 0.571 nan 8.150 nan 0.000 0.406 264 V N 1.344 121.223 119.914 -0.058 0.000 2.495 264 V HA 0.643 4.779 4.120 0.026 0.000 0.298 264 V C 0.000 175.950 176.094 -0.240 0.000 1.031 264 V CA -0.478 61.681 62.300 -0.235 0.000 0.871 264 V CB 1.265 32.873 31.823 -0.359 0.000 0.988 264 V HN 1.230 nan 8.190 nan 0.000 0.432 265 V N 0.769 120.486 119.914 -0.328 0.000 2.815 265 V HA 0.717 4.853 4.120 0.026 0.000 0.314 265 V C -1.224 174.830 176.094 -0.067 0.000 1.064 265 V CA -0.641 61.599 62.300 -0.099 0.000 0.952 265 V CB 2.437 34.050 31.823 -0.350 0.000 1.020 265 V HN 0.849 nan 8.190 nan 0.000 0.439 266 W N 2.246 123.622 121.300 0.127 0.000 2.739 266 W HA 0.568 5.242 4.660 0.023 0.000 0.331 266 W C 0.420 176.799 176.519 -0.234 0.000 1.049 266 W CA -0.271 57.073 57.345 -0.000 0.000 1.234 266 W CB 2.546 31.972 29.460 -0.056 0.000 1.404 266 W HN 1.001 nan 8.180 nan 0.000 0.477 267 S N 2.310 117.764 115.700 -0.411 0.000 2.596 267 S HA 0.210 4.696 4.470 0.026 0.000 0.260 267 S C -1.624 172.589 174.600 -0.645 0.000 1.336 267 S CA -0.635 56.773 58.200 -1.318 0.000 0.993 267 S CB 1.262 63.865 63.200 -0.996 0.000 0.923 267 S HN 0.244 nan 8.310 nan 0.000 0.567 268 P HA 0.016 nan 4.420 nan 0.000 0.225 268 P C 0.940 178.142 177.300 -0.164 0.000 1.148 268 P CA 1.139 64.075 63.100 -0.274 0.000 0.779 268 P CB -0.300 31.291 31.700 -0.182 0.000 0.780 269 T N -5.726 108.726 114.554 -0.170 0.000 3.176 269 T HA 0.446 4.812 4.350 0.026 0.000 0.263 269 T C 1.250 175.917 174.700 -0.055 0.000 1.021 269 T CA 0.113 62.160 62.100 -0.088 0.000 0.905 269 T CB -0.603 68.227 68.868 -0.062 0.000 1.057 269 T HN 0.184 nan 8.240 nan 0.000 0.558 270 G N 0.886 109.663 108.800 -0.040 0.000 2.160 270 G HA2 -0.203 3.773 3.960 0.026 0.000 0.244 270 G HA3 -0.203 3.773 3.960 0.026 0.000 0.244 270 G C -0.101 174.868 174.900 0.114 0.000 1.022 270 G CA -0.132 45.016 45.100 0.080 0.000 0.741 270 G HN 0.685 nan 8.290 nan 0.000 0.508 271 V N 2.430 122.343 119.914 -0.002 0.000 2.364 271 V HA 0.522 4.658 4.120 0.026 0.000 0.272 271 V C -1.328 174.605 176.094 -0.268 0.000 1.036 271 V CA -1.336 60.893 62.300 -0.119 0.000 0.880 271 V CB 1.613 33.370 31.823 -0.111 0.000 0.991 271 V HN 0.286 nan 8.190 nan 0.000 0.460 272 P HA 0.516 nan 4.420 nan 0.000 0.290 272 P C -1.698 175.121 177.300 -0.802 0.000 1.275 272 P CA -0.554 62.075 63.100 -0.785 0.000 0.841 272 P CB 1.209 32.351 31.700 -0.930 0.000 1.042 273 Y N -0.644 119.463 120.300 -0.323 0.000 2.524 273 Y HA 0.412 4.977 4.550 0.026 0.000 0.347 273 Y C -0.001 175.766 175.900 -0.221 0.000 1.005 273 Y CA -1.099 56.902 58.100 -0.165 0.000 1.025 273 Y CB 2.161 40.619 38.460 -0.005 0.000 1.275 273 Y HN 0.015 nan 8.280 nan 0.000 0.460 274 V N 3.362 123.283 119.914 0.011 0.000 2.472 274 V HA 0.587 4.723 4.120 0.026 0.000 0.290 274 V C -0.725 175.387 176.094 0.031 0.000 1.037 274 V CA -0.809 61.481 62.300 -0.017 0.000 0.908 274 V CB 1.505 33.332 31.823 0.007 0.000 0.985 274 V HN 0.525 nan 8.190 nan 0.000 0.454 275 V N 3.715 123.635 119.914 0.009 0.000 2.443 275 V HA 0.785 4.921 4.120 0.026 0.000 0.293 275 V C 0.074 176.184 176.094 0.027 0.000 1.021 275 V CA -0.539 61.776 62.300 0.025 0.000 0.848 275 V CB 1.646 33.483 31.823 0.024 0.000 0.998 275 V HN 0.984 nan 8.190 nan 0.000 0.424 276 A N 4.842 127.686 122.820 0.040 0.000 2.304 276 A HA 0.902 5.238 4.320 0.026 0.000 0.314 276 A C -0.901 176.650 177.584 -0.055 0.000 1.187 276 A CA -0.542 51.503 52.037 0.012 0.000 0.810 276 A CB 1.501 20.531 19.000 0.050 0.000 1.183 276 A HN 0.696 nan 8.150 nan 0.000 0.487 277 V N 3.877 123.733 119.914 -0.098 0.000 2.588 277 V HA 0.602 4.738 4.120 0.026 0.000 0.304 277 V C -0.201 175.752 176.094 -0.235 0.000 1.042 277 V CA -0.207 61.985 62.300 -0.180 0.000 0.877 277 V CB 1.535 33.273 31.823 -0.141 0.000 0.996 277 V HN 0.988 nan 8.190 nan 0.000 0.425 278 M N 3.793 123.143 119.600 -0.417 0.000 2.518 278 M HA 0.772 5.268 4.480 0.026 0.000 0.300 278 M C -0.667 175.323 176.300 -0.518 0.000 1.175 278 M CA -0.460 54.519 55.300 -0.535 0.000 0.890 278 M CB 2.665 34.715 32.600 -0.918 0.000 1.710 278 M HN 0.735 nan 8.290 nan 0.000 0.453 279 S N 0.561 116.168 115.700 -0.154 0.000 2.547 279 S HA 0.868 5.353 4.470 0.026 0.000 0.270 279 S C -2.015 172.717 174.600 0.221 0.000 1.150 279 S CA -0.893 57.358 58.200 0.084 0.000 0.850 279 S CB 2.492 65.689 63.200 -0.006 0.000 1.118 279 S HN 0.772 nan 8.310 nan 0.000 0.461 280 D N -0.100 120.455 120.400 0.258 0.000 2.626 280 D HA 0.551 5.207 4.640 0.026 0.000 0.278 280 D C -1.038 175.346 176.300 0.141 0.000 1.211 280 D CA -0.898 53.208 54.000 0.177 0.000 0.903 280 D CB 0.809 41.705 40.800 0.160 0.000 1.408 280 D HN 0.600 nan 8.370 nan 0.000 0.454 281 R N -0.039 120.540 120.500 0.131 0.000 2.638 281 R HA 0.577 4.933 4.340 0.026 0.000 0.261 281 R C 0.223 176.605 176.300 0.137 0.000 1.515 281 R CA -0.433 55.741 56.100 0.123 0.000 1.623 281 R CB 1.212 31.581 30.300 0.114 0.000 1.347 281 R HN 0.501 nan 8.270 nan 0.000 0.705 282 A N 0.689 123.578 122.820 0.114 0.000 1.978 282 A HA -0.121 4.214 4.320 0.026 0.000 0.220 282 A C 2.112 179.775 177.584 0.133 0.000 1.170 282 A CA 1.980 54.092 52.037 0.124 0.000 0.636 282 A CB -0.483 18.527 19.000 0.016 0.000 0.810 282 A HN 0.630 nan 8.150 nan 0.000 0.448 283 G N -0.710 108.148 108.800 0.097 0.000 2.462 283 G HA2 0.030 4.006 3.960 0.026 0.000 0.220 283 G HA3 0.030 4.006 3.960 0.026 0.000 0.220 283 G C 1.270 176.224 174.900 0.091 0.000 1.121 283 G CA 1.109 46.259 45.100 0.083 0.000 0.758 283 G HN 0.766 nan 8.290 nan 0.000 0.559 284 G N -0.481 108.381 108.800 0.104 0.000 3.042 284 G HA2 0.447 4.423 3.960 0.026 0.000 0.212 284 G HA3 0.447 4.423 3.960 0.026 0.000 0.212 284 G C 1.021 175.979 174.900 0.096 0.000 1.166 284 G CA 0.524 45.676 45.100 0.086 0.000 0.767 284 G HN 1.185 nan 8.290 nan 0.000 0.546 285 G N -0.437 108.460 108.800 0.161 0.000 2.697 285 G HA2 -0.355 3.621 3.960 0.026 0.000 0.240 285 G HA3 -0.355 3.621 3.960 0.026 0.000 0.240 285 G C 0.561 175.464 174.900 0.005 0.000 1.346 285 G CA 0.293 45.510 45.100 0.195 0.000 0.887 285 G HN 0.446 nan 8.290 nan 0.000 0.569 286 Y N 1.656 121.731 120.300 -0.375 0.000 2.207 286 Y HA -0.119 4.448 4.550 0.029 0.000 0.287 286 Y C 2.627 178.260 175.900 -0.445 0.000 1.156 286 Y CA 2.848 60.415 58.100 -0.889 0.000 1.182 286 Y CB 0.088 38.205 38.460 -0.573 0.000 0.979 286 Y HN 0.593 nan 8.280 nan 0.000 0.521 287 D N 0.136 120.484 120.400 -0.088 0.000 2.325 287 D HA 0.109 4.765 4.640 0.026 0.000 0.225 287 D C 0.533 176.796 176.300 -0.062 0.000 1.096 287 D CA 0.454 54.414 54.000 -0.067 0.000 0.844 287 D CB -0.679 40.139 40.800 0.030 0.000 0.925 287 D HN 0.297 nan 8.370 nan 0.000 0.513 288 A N 0.877 123.661 122.820 -0.060 0.000 2.540 288 A HA 0.016 4.352 4.320 0.026 0.000 0.239 288 A C 0.374 177.952 177.584 -0.011 0.000 1.061 288 A CA -0.054 51.981 52.037 -0.002 0.000 0.758 288 A CB -0.022 19.003 19.000 0.041 0.000 0.991 288 A HN 0.235 nan 8.150 nan 0.000 0.502 289 E N 2.834 123.043 120.200 0.015 0.000 2.366 289 E HA 0.180 4.546 4.350 0.026 0.000 0.266 289 E C -2.257 174.359 176.600 0.026 0.000 1.015 289 E CA -1.374 55.036 56.400 0.017 0.000 0.906 289 E CB 0.147 29.867 29.700 0.033 0.000 0.979 289 E HN 0.435 nan 8.360 nan 0.000 0.443 290 P HA 0.013 nan 4.420 nan 0.000 0.269 290 P C -0.782 176.527 177.300 0.015 0.000 1.209 290 P CA 0.105 63.213 63.100 0.013 0.000 0.776 290 P CB 0.607 32.309 31.700 0.003 0.000 0.876 291 R N 2.833 123.328 120.500 -0.007 0.000 2.358 291 R HA 0.153 4.509 4.340 0.026 0.000 0.309 291 R C 0.798 177.035 176.300 -0.105 0.000 1.026 291 R CA -0.310 55.773 56.100 -0.028 0.000 0.909 291 R CB 0.591 30.886 30.300 -0.008 0.000 1.153 291 R HN 0.553 nan 8.270 nan 0.000 0.515 292 E N 1.403 121.569 120.200 -0.056 0.000 2.153 292 E HA -0.164 4.202 4.350 0.026 0.000 0.194 292 E C 1.545 178.084 176.600 -0.102 0.000 0.988 292 E CA 1.448 57.810 56.400 -0.064 0.000 0.811 292 E CB 0.203 29.890 29.700 -0.023 0.000 0.746 292 E HN 0.578 nan 8.360 nan 0.000 0.466 293 A N 1.607 124.371 122.820 -0.093 0.000 1.940 293 A HA -0.184 4.152 4.320 0.026 0.000 0.219 293 A C 2.197 179.612 177.584 -0.282 0.000 1.176 293 A CA 1.073 53.066 52.037 -0.073 0.000 0.631 293 A CB -0.513 18.558 19.000 0.118 0.000 0.814 293 A HN 0.243 nan 8.150 nan 0.000 0.446 294 L N -0.158 120.628 121.223 -0.727 0.000 2.042 294 L HA -0.142 4.214 4.340 0.026 0.000 0.210 294 L C 2.208 178.883 176.870 -0.324 0.000 1.076 294 L CA 1.805 56.131 54.840 -0.857 0.000 0.749 294 L CB -0.476 41.039 42.059 -0.907 0.000 0.893 294 L HN 0.416 nan 8.230 nan 0.000 0.432 295 L N -0.867 120.220 121.223 -0.226 0.000 2.072 295 L HA -0.091 4.265 4.340 0.026 0.000 0.205 295 L C 2.696 179.521 176.870 -0.075 0.000 1.079 295 L CA 0.973 55.736 54.840 -0.128 0.000 0.752 295 L CB -1.064 40.937 42.059 -0.096 0.000 0.906 295 L HN 0.370 nan 8.230 nan 0.000 0.436 296 A N 0.187 122.967 122.820 -0.067 0.000 1.883 296 A HA -0.219 4.117 4.320 0.026 0.000 0.217 296 A C 2.190 179.753 177.584 -0.033 0.000 1.186 296 A CA 1.659 53.678 52.037 -0.031 0.000 0.624 296 A CB -0.423 18.567 19.000 -0.018 0.000 0.822 296 A HN 0.434 nan 8.150 nan 0.000 0.444 297 E N -0.371 119.811 120.200 -0.030 0.000 2.051 297 E HA -0.120 4.246 4.350 0.026 0.000 0.192 297 E C 2.391 178.996 176.600 0.009 0.000 0.991 297 E CA 0.930 57.329 56.400 -0.001 0.000 0.799 297 E CB -0.311 29.426 29.700 0.062 0.000 0.748 297 E HN 0.608 nan 8.360 nan 0.000 0.449 298 A N 1.666 124.498 122.820 0.020 0.000 1.908 298 A HA -0.147 4.189 4.320 0.026 0.000 0.218 298 A C 2.411 180.042 177.584 0.079 0.000 1.181 298 A CA 1.849 53.951 52.037 0.110 0.000 0.627 298 A CB -0.616 18.365 19.000 -0.032 0.000 0.818 298 A HN 0.293 nan 8.150 nan 0.000 0.445 299 A N -1.211 121.610 122.820 0.002 0.000 1.969 299 A HA -0.046 4.290 4.320 0.026 0.000 0.218 299 A C 2.259 179.710 177.584 -0.221 0.000 1.169 299 A CA 2.163 54.191 52.037 -0.015 0.000 0.635 299 A CB -1.137 17.912 19.000 0.081 0.000 0.810 299 A HN 0.436 nan 8.150 nan 0.000 0.445 300 T N -0.670 113.772 114.554 -0.188 0.000 2.746 300 T HA -0.183 4.183 4.350 0.026 0.000 0.267 300 T C 1.917 176.448 174.700 -0.281 0.000 1.039 300 T CA 1.610 63.547 62.100 -0.271 0.000 1.142 300 T CB -0.652 68.118 68.868 -0.163 0.000 0.866 300 T HN 0.602 nan 8.240 nan 0.000 0.444 301 C N 0.981 120.176 119.300 -0.174 0.000 2.432 301 C HA -0.013 4.463 4.460 0.026 0.000 0.277 301 C C 2.854 177.719 174.990 -0.207 0.000 1.249 301 C CA 0.120 59.023 59.018 -0.192 0.000 1.725 301 C CB -1.227 26.392 27.740 -0.201 0.000 2.028 301 C HN 0.352 nan 8.230 nan 0.000 0.477 302 V N 1.532 121.367 119.914 -0.132 0.000 2.287 302 V HA -0.236 3.900 4.120 0.026 0.000 0.248 302 V C 2.744 178.617 176.094 -0.368 0.000 1.053 302 V CA 2.282 64.501 62.300 -0.135 0.000 1.027 302 V CB -1.305 30.520 31.823 0.002 0.000 0.646 302 V HN 0.608 nan 8.190 nan 0.000 0.447 303 A N 0.479 122.853 122.820 -0.743 0.000 1.940 303 A HA -0.117 4.219 4.320 0.026 0.000 0.219 303 A C 2.418 179.620 177.584 -0.636 0.000 1.176 303 A CA 1.963 53.308 52.037 -1.153 0.000 0.631 303 A CB -1.204 16.744 19.000 -1.753 0.000 0.814 303 A HN 0.545 nan 8.150 nan 0.000 0.446 304 G N -0.614 107.924 108.800 -0.438 0.000 2.422 304 G HA2 -0.115 3.861 3.960 0.026 0.000 0.218 304 G HA3 -0.115 3.861 3.960 0.026 0.000 0.218 304 G C 1.485 176.258 174.900 -0.212 0.000 1.146 304 G CA 1.258 46.191 45.100 -0.278 0.000 0.769 304 G HN 0.335 nan 8.290 nan 0.000 0.547 305 V N 0.877 120.662 119.914 -0.214 0.000 2.358 305 V HA -0.057 4.078 4.120 0.026 0.000 0.246 305 V C 2.796 178.805 176.094 -0.141 0.000 1.047 305 V CA 1.275 63.483 62.300 -0.154 0.000 1.035 305 V CB -0.315 31.427 31.823 -0.136 0.000 0.658 305 V HN 0.339 nan 8.190 nan 0.000 0.452 306 L N -0.198 120.897 121.223 -0.215 0.000 2.313 306 L HA 0.165 4.521 4.340 0.026 0.000 0.214 306 L C 1.691 178.570 176.870 0.016 0.000 1.119 306 L CA 0.314 55.026 54.840 -0.214 0.000 0.809 306 L CB -0.653 41.147 42.059 -0.431 0.000 0.933 306 L HN 0.326 nan 8.230 nan 0.000 0.449 307 A N 0.000 122.809 122.820 -0.018 0.000 2.254 307 A HA 0.000 4.336 4.320 0.026 0.000 0.244 307 A CA 0.000 52.128 52.037 0.152 0.000 0.836 307 A CB 0.000 19.017 19.000 0.028 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486