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 2vvx_1_B DATA FIRST_RESID 40 DATA SEQUENCE IKPDYLEYDD LLDRDEMFTI LEEYFMYRGL LGLRIKYGRL FNEIKKFDND DATA SEQUENCE AEEQFGTIEE LKQKLRLNSE EGADNFIDYI KVQKQDIVKL TVYDCISMIG DATA SEQUENCE LCACVVDVWR NEKLFSRWKY CLRAIKLFIN DHMLDKIKSI LQNRLVYVEM DATA SEQUENCE S 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 40 I HA 0.000 nan 4.170 nan 0.000 0.288 40 I C 0.000 176.106 176.117 -0.019 0.000 1.063 40 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 40 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 41 K N 6.671 127.056 120.400 -0.024 0.000 2.168 41 K HA 0.709 5.029 4.320 0.001 0.000 0.258 41 K C -2.449 174.043 176.600 -0.180 0.000 1.010 41 K CA -0.963 55.285 56.287 -0.065 0.000 0.929 41 K CB -0.434 32.063 32.500 -0.004 0.000 0.998 41 K HN 0.472 nan 8.250 nan 0.000 0.479 42 P HA 0.127 nan 4.420 nan 0.000 0.274 42 P C -0.945 175.925 177.300 -0.716 0.000 1.246 42 P CA -0.389 62.434 63.100 -0.462 0.000 0.795 42 P CB 0.562 31.938 31.700 -0.540 0.000 1.006 43 D N 0.223 120.339 120.400 -0.473 0.000 2.264 43 D HA 0.043 4.684 4.640 0.001 0.000 0.250 43 D C -0.129 175.870 176.300 -0.501 0.000 1.113 43 D CA -0.246 53.527 54.000 -0.379 0.000 0.871 43 D CB 0.572 41.291 40.800 -0.134 0.000 1.167 43 D HN 0.238 nan 8.370 nan 0.000 0.447 44 Y N 2.708 122.921 120.300 -0.146 0.000 2.462 44 Y HA 0.012 4.562 4.550 0.001 0.000 0.261 44 Y C 1.718 177.117 175.900 -0.835 0.000 1.146 44 Y CA -0.318 57.586 58.100 -0.328 0.000 1.283 44 Y CB 0.058 38.431 38.460 -0.146 0.000 1.090 44 Y HN 0.379 nan 8.280 nan 0.000 0.526 45 L N 0.975 121.825 121.223 -0.622 0.000 2.021 45 L HA -0.229 4.111 4.340 0.001 0.000 0.215 45 L C 1.238 177.770 176.870 -0.564 0.000 1.074 45 L CA 2.136 56.462 54.840 -0.857 0.000 0.760 45 L CB -0.256 41.267 42.059 -0.894 0.000 0.889 45 L HN 0.224 nan 8.230 nan 0.000 0.433 46 E N -2.516 117.491 120.200 -0.322 0.000 2.624 46 E HA 0.034 4.385 4.350 0.001 0.000 0.210 46 E C -0.690 175.862 176.600 -0.080 0.000 0.997 46 E CA -0.338 55.958 56.400 -0.174 0.000 0.999 46 E CB 0.221 29.834 29.700 -0.145 0.000 1.040 46 E HN 0.324 nan 8.360 nan 0.000 0.469 47 Y N 1.782 121.956 120.300 -0.210 0.000 2.465 47 Y HA -0.031 4.520 4.550 0.002 0.000 0.331 47 Y C 0.870 176.745 175.900 -0.041 0.000 1.102 47 Y CA 0.338 58.383 58.100 -0.090 0.000 1.358 47 Y CB 0.592 39.065 38.460 0.021 0.000 1.213 47 Y HN -0.052 nan 8.280 nan 0.000 0.525 48 D N 3.004 123.207 120.400 -0.329 0.000 2.379 48 D HA 0.022 4.663 4.640 0.001 0.000 0.208 48 D C -0.332 175.835 176.300 -0.222 0.000 1.065 48 D CA 0.662 54.538 54.000 -0.206 0.000 0.848 48 D CB 0.404 41.094 40.800 -0.183 0.000 0.949 48 D HN 0.587 nan 8.370 nan 0.000 0.509 49 D N 0.160 120.291 120.400 -0.449 0.000 2.621 49 D HA 0.412 5.052 4.640 0.001 0.000 0.255 49 D C -0.613 175.772 176.300 0.143 0.000 1.122 49 D CA -0.606 53.265 54.000 -0.215 0.000 1.096 49 D CB 2.214 42.824 40.800 -0.316 0.000 1.282 49 D HN -0.202 nan 8.370 nan 0.000 0.619 50 L N 1.340 122.662 121.223 0.165 0.000 2.628 50 L HA 0.316 4.657 4.340 0.001 0.000 0.258 50 L C -1.642 175.316 176.870 0.145 0.000 1.027 50 L CA -0.201 54.768 54.840 0.214 0.000 0.910 50 L CB 0.342 42.465 42.059 0.108 0.000 1.157 50 L HN 0.313 nan 8.230 nan 0.000 0.452 51 L N 2.501 123.840 121.223 0.193 0.000 2.431 51 L HA 0.498 4.838 4.340 0.001 0.000 0.260 51 L C 1.002 177.929 176.870 0.096 0.000 1.098 51 L CA -0.879 54.037 54.840 0.127 0.000 0.800 51 L CB 0.546 42.694 42.059 0.149 0.000 1.210 51 L HN 0.393 nan 8.230 nan 0.000 0.465 52 D N 0.447 120.889 120.400 0.069 0.000 2.158 52 D HA -0.174 4.467 4.640 0.001 0.000 0.197 52 D C 1.989 178.327 176.300 0.063 0.000 0.995 52 D CA 1.580 55.613 54.000 0.055 0.000 0.846 52 D CB -0.020 40.806 40.800 0.043 0.000 0.941 52 D HN 0.490 nan 8.370 nan 0.000 0.456 53 R N 0.723 121.269 120.500 0.077 0.000 2.237 53 R HA 0.026 4.367 4.340 0.001 0.000 0.219 53 R C 0.113 176.470 176.300 0.094 0.000 1.080 53 R CA 0.556 56.704 56.100 0.079 0.000 0.995 53 R CB -0.214 30.133 30.300 0.078 0.000 0.875 53 R HN 0.014 nan 8.270 nan 0.000 0.462 54 D N 2.669 123.134 120.400 0.109 0.000 2.343 54 D HA 0.045 4.686 4.640 0.001 0.000 0.255 54 D C -0.570 175.761 176.300 0.050 0.000 1.187 54 D CA 0.202 54.267 54.000 0.109 0.000 0.875 54 D CB 0.930 41.794 40.800 0.107 0.000 1.136 54 D HN 0.223 nan 8.370 nan 0.000 0.469 55 E N 1.752 121.990 120.200 0.063 0.000 2.290 55 E HA 0.007 4.358 4.350 0.001 0.000 0.277 55 E C 0.982 177.594 176.600 0.021 0.000 1.035 55 E CA -0.369 56.069 56.400 0.063 0.000 0.873 55 E CB 1.186 30.953 29.700 0.112 0.000 1.029 55 E HN 0.288 nan 8.360 nan 0.000 0.419 56 M N 4.065 123.695 119.600 0.049 0.000 2.159 56 M HA -0.133 4.348 4.480 0.001 0.000 0.263 56 M C 1.324 177.686 176.300 0.102 0.000 1.063 56 M CA 1.591 56.916 55.300 0.041 0.000 1.110 56 M CB -0.177 32.467 32.600 0.074 0.000 1.374 56 M HN 0.673 nan 8.290 nan 0.000 0.411 57 F N -0.017 119.953 119.950 0.033 0.000 2.146 57 F HA -0.141 4.386 4.527 0.001 0.000 0.298 57 F C 2.058 177.915 175.800 0.095 0.000 1.096 57 F CA 1.975 60.022 58.000 0.077 0.000 1.275 57 F CB -0.868 38.180 39.000 0.081 0.000 1.008 57 F HN 0.135 nan 8.300 nan 0.000 0.480 58 T N 1.322 115.942 114.554 0.111 0.000 2.746 58 T HA -0.189 4.162 4.350 0.001 0.000 0.267 58 T C 2.203 176.900 174.700 -0.005 0.000 1.039 58 T CA 1.853 63.995 62.100 0.071 0.000 1.142 58 T CB -0.482 68.491 68.868 0.176 0.000 0.866 58 T HN 0.250 nan 8.240 nan 0.000 0.444 59 I N 0.756 121.210 120.570 -0.193 0.000 2.163 59 I HA -0.184 3.987 4.170 0.001 0.000 0.243 59 I C 2.268 178.354 176.117 -0.051 0.000 1.085 59 I CA 1.356 62.479 61.300 -0.295 0.000 1.347 59 I CB -0.412 37.331 38.000 -0.429 0.000 1.044 59 I HN 0.224 nan 8.210 nan 0.000 0.408 60 L N 0.080 121.246 121.223 -0.094 0.000 2.056 60 L HA -0.188 4.153 4.340 0.001 0.000 0.207 60 L C 2.514 179.435 176.870 0.086 0.000 1.078 60 L CA 1.302 56.121 54.840 -0.036 0.000 0.749 60 L CB -0.638 41.440 42.059 0.032 0.000 0.901 60 L HN 0.264 nan 8.230 nan 0.000 0.433 61 E N 0.284 120.431 120.200 -0.089 0.000 2.033 61 E HA -0.268 4.082 4.350 0.001 0.000 0.199 61 E C 2.084 178.791 176.600 0.178 0.000 1.011 61 E CA 1.648 58.080 56.400 0.053 0.000 0.815 61 E CB -0.117 29.572 29.700 -0.018 0.000 0.755 61 E HN 0.516 nan 8.360 nan 0.000 0.451 62 E N -0.108 120.195 120.200 0.171 0.000 2.110 62 E HA -0.214 4.136 4.350 0.001 0.000 0.193 62 E C 1.972 178.722 176.600 0.251 0.000 0.988 62 E CA 0.893 57.424 56.400 0.218 0.000 0.804 62 E CB -0.215 29.782 29.700 0.494 0.000 0.745 62 E HN 0.320 nan 8.360 nan 0.000 0.458 63 Y N 0.445 120.695 120.300 -0.083 0.000 2.181 63 Y HA -0.243 4.307 4.550 0.001 0.000 0.288 63 Y C 1.804 177.411 175.900 -0.490 0.000 1.146 63 Y CA 1.539 59.194 58.100 -0.742 0.000 1.164 63 Y CB -0.274 37.504 38.460 -1.138 0.000 0.982 63 Y HN -0.078 nan 8.280 nan 0.000 0.515 64 F N -0.667 119.216 119.950 -0.111 0.000 2.367 64 F HA -0.125 4.402 4.527 0.001 0.000 0.298 64 F C 2.548 178.244 175.800 -0.173 0.000 1.094 64 F CA 1.337 59.298 58.000 -0.064 0.000 1.409 64 F CB -0.584 38.559 39.000 0.238 0.000 1.064 64 F HN 0.140 nan 8.300 nan 0.000 0.528 65 M N -1.244 118.176 119.600 -0.299 0.000 2.077 65 M HA -0.255 4.226 4.480 0.001 0.000 0.261 65 M C 1.977 177.876 176.300 -0.668 0.000 1.070 65 M CA 2.032 56.684 55.300 -1.081 0.000 1.125 65 M CB -0.396 31.524 32.600 -1.133 0.000 1.339 65 M HN 0.100 nan 8.290 nan 0.000 0.409 66 Y N 0.079 120.200 120.300 -0.297 0.000 2.163 66 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 66 Y C 2.709 178.478 175.900 -0.219 0.000 1.136 66 Y CA 1.970 59.962 58.100 -0.179 0.000 1.147 66 Y CB -0.786 37.703 38.460 0.049 0.000 0.987 66 Y HN 0.311 nan 8.280 nan 0.000 0.509 67 R N -0.050 120.323 120.500 -0.212 0.000 2.092 67 R HA -0.080 4.261 4.340 0.001 0.000 0.231 67 R C 2.366 178.595 176.300 -0.118 0.000 1.119 67 R CA 1.414 57.349 56.100 -0.276 0.000 0.970 67 R CB -0.728 29.184 30.300 -0.646 0.000 0.864 67 R HN 0.372 nan 8.270 nan 0.000 0.440 68 G N 0.076 108.827 108.800 -0.081 0.000 2.484 68 G HA2 -0.086 3.874 3.960 0.001 0.000 0.218 68 G HA3 -0.086 3.874 3.960 0.001 0.000 0.218 68 G C 1.246 176.200 174.900 0.089 0.000 1.130 68 G CA 0.395 45.542 45.100 0.078 0.000 0.784 68 G HN 0.256 nan 8.290 nan 0.000 0.543 69 L N -1.116 120.067 121.223 -0.066 0.000 2.445 69 L HA 0.353 4.693 4.340 0.001 0.000 0.207 69 L C 2.438 179.281 176.870 -0.045 0.000 1.053 69 L CA 0.169 54.959 54.840 -0.083 0.000 0.841 69 L CB -0.054 41.842 42.059 -0.271 0.000 1.074 69 L HN 0.086 nan 8.230 nan 0.000 0.479 70 L N -0.693 120.523 121.223 -0.012 0.000 2.408 70 L HA 0.340 4.681 4.340 0.001 0.000 0.215 70 L C 1.206 178.095 176.870 0.032 0.000 1.081 70 L CA 0.535 55.387 54.840 0.019 0.000 0.840 70 L CB -0.251 41.844 42.059 0.059 0.000 1.002 70 L HN 0.395 nan 8.230 nan 0.000 0.468 71 G N 0.355 109.165 108.800 0.017 0.000 2.632 71 G HA2 -0.268 3.692 3.960 0.001 0.000 0.224 71 G HA3 -0.268 3.692 3.960 0.001 0.000 0.224 71 G C 0.094 174.991 174.900 -0.005 0.000 1.341 71 G CA -0.131 44.971 45.100 0.004 0.000 0.880 71 G HN 0.078 nan 8.290 nan 0.000 0.566 72 L N -0.156 121.069 121.223 0.004 0.000 2.556 72 L HA 0.164 4.505 4.340 0.001 0.000 0.226 72 L C 2.636 179.582 176.870 0.126 0.000 1.089 72 L CA 0.398 55.250 54.840 0.019 0.000 0.864 72 L CB -0.001 42.046 42.059 -0.021 0.000 1.067 72 L HN 0.324 nan 8.230 nan 0.000 0.477 73 R N 0.802 121.354 120.500 0.088 0.000 3.385 73 R HA 0.222 4.563 4.340 0.001 0.000 0.236 73 R C 0.042 176.390 176.300 0.081 0.000 1.663 73 R CA 0.274 56.425 56.100 0.085 0.000 1.444 73 R CB -1.494 28.837 30.300 0.051 0.000 1.218 73 R HN 0.077 nan 8.270 nan 0.000 0.575 74 I N -0.015 120.634 120.570 0.132 0.000 2.785 74 I HA 0.386 4.557 4.170 0.001 0.000 0.302 74 I C 0.505 176.687 176.117 0.107 0.000 1.069 74 I CA -1.984 59.372 61.300 0.094 0.000 1.045 74 I CB 1.485 39.535 38.000 0.083 0.000 1.236 74 I HN 0.111 nan 8.210 nan 0.000 0.429 75 K N 5.182 125.574 120.400 -0.014 0.000 2.402 75 K HA 0.261 4.582 4.320 0.001 0.000 0.285 75 K C -0.871 175.700 176.600 -0.049 0.000 1.054 75 K CA 0.210 56.425 56.287 -0.120 0.000 1.001 75 K CB -0.885 31.542 32.500 -0.121 0.000 0.946 75 K HN 0.537 nan 8.250 nan 0.000 0.473 76 Y N 0.121 120.406 120.300 -0.025 0.000 2.468 76 Y HA 0.711 5.262 4.550 0.001 0.000 0.342 76 Y C 0.785 176.668 175.900 -0.030 0.000 1.021 76 Y CA -1.465 56.629 58.100 -0.011 0.000 1.079 76 Y CB 1.146 39.686 38.460 0.135 0.000 1.226 76 Y HN 0.592 nan 8.280 nan 0.000 0.460 77 G N 1.711 110.546 108.800 0.059 0.000 2.621 77 G HA2 0.193 4.154 3.960 0.001 0.000 0.271 77 G HA3 0.193 4.154 3.960 0.001 0.000 0.271 77 G C 0.429 175.396 174.900 0.112 0.000 1.236 77 G CA -1.000 44.104 45.100 0.007 0.000 0.958 77 G HN 0.851 nan 8.290 nan 0.000 0.512 78 R N -0.983 119.546 120.500 0.049 0.000 2.120 78 R HA -0.085 4.256 4.340 0.001 0.000 0.234 78 R C 2.456 178.821 176.300 0.109 0.000 1.123 78 R CA 0.768 56.910 56.100 0.071 0.000 0.975 78 R CB -0.351 29.956 30.300 0.013 0.000 0.866 78 R HN 0.409 nan 8.270 nan 0.000 0.446 79 L N 0.107 121.406 121.223 0.127 0.000 1.976 79 L HA -0.147 4.194 4.340 0.001 0.000 0.209 79 L C 1.850 178.853 176.870 0.222 0.000 1.071 79 L CA 1.841 56.779 54.840 0.163 0.000 0.746 79 L CB -0.695 41.514 42.059 0.251 0.000 0.890 79 L HN -0.022 nan 8.230 nan 0.000 0.432 80 F N 0.413 120.389 119.950 0.044 0.000 2.161 80 F HA -0.200 4.327 4.527 0.001 0.000 0.300 80 F C 2.562 178.325 175.800 -0.062 0.000 1.089 80 F CA 1.448 59.453 58.000 0.009 0.000 1.282 80 F CB -1.449 37.649 39.000 0.163 0.000 1.010 80 F HN 0.374 nan 8.300 nan 0.000 0.485 81 N N 0.261 119.142 118.700 0.301 0.000 2.223 81 N HA -0.176 4.564 4.740 0.001 0.000 0.185 81 N C 1.730 177.262 175.510 0.037 0.000 1.016 81 N CA 1.251 54.444 53.050 0.238 0.000 0.863 81 N CB -0.087 38.656 38.487 0.427 0.000 0.983 81 N HN 0.085 nan 8.380 nan 0.000 0.429 82 E N 0.402 120.588 120.200 -0.022 0.000 2.047 82 E HA -0.046 4.304 4.350 0.001 0.000 0.191 82 E C 2.110 178.464 176.600 -0.411 0.000 0.987 82 E CA 0.672 57.005 56.400 -0.112 0.000 0.799 82 E CB -0.314 29.343 29.700 -0.072 0.000 0.752 82 E HN 0.507 nan 8.360 nan 0.000 0.449 83 I N 1.032 121.188 120.570 -0.689 0.000 2.361 83 I HA -0.253 3.917 4.170 0.001 0.000 0.251 83 I C 2.539 178.101 176.117 -0.925 0.000 1.133 83 I CA 0.969 61.436 61.300 -1.388 0.000 1.413 83 I CB -0.239 36.885 38.000 -1.461 0.000 1.073 83 I HN 0.050 nan 8.210 nan 0.000 0.424 84 K N 1.628 121.762 120.400 -0.444 0.000 2.152 84 K HA -0.193 4.127 4.320 0.001 0.000 0.206 84 K C 1.936 178.491 176.600 -0.074 0.000 1.048 84 K CA 1.385 57.567 56.287 -0.175 0.000 0.933 84 K CB 0.061 32.446 32.500 -0.192 0.000 0.721 84 K HN 0.263 nan 8.250 nan 0.000 0.447 85 K N -0.276 120.089 120.400 -0.058 0.000 2.362 85 K HA -0.079 4.241 4.320 0.001 0.000 0.200 85 K C 1.508 178.266 176.600 0.264 0.000 1.046 85 K CA 0.572 56.917 56.287 0.098 0.000 0.952 85 K CB -0.041 32.532 32.500 0.122 0.000 0.753 85 K HN 0.080 nan 8.250 nan 0.000 0.466 86 F N 2.104 122.060 119.950 0.010 0.000 2.449 86 F HA -0.163 4.364 4.527 0.001 0.000 0.299 86 F C 1.409 177.248 175.800 0.064 0.000 1.092 86 F CA 0.781 58.805 58.000 0.039 0.000 1.446 86 F CB -0.719 38.290 39.000 0.016 0.000 1.084 86 F HN 0.059 nan 8.300 nan 0.000 0.567 87 D N -0.026 120.513 120.400 0.232 0.000 2.117 87 D HA -0.155 4.485 4.640 0.001 0.000 0.198 87 D C 1.800 178.176 176.300 0.127 0.000 0.982 87 D CA 1.197 55.291 54.000 0.157 0.000 0.828 87 D CB -0.611 40.246 40.800 0.097 0.000 0.967 87 D HN 0.334 nan 8.370 nan 0.000 0.464 88 N N 0.642 119.411 118.700 0.114 0.000 2.104 88 N HA -0.145 4.596 4.740 0.001 0.000 0.190 88 N C 1.157 176.707 175.510 0.068 0.000 1.024 88 N CA 1.253 54.351 53.050 0.080 0.000 0.853 88 N CB -0.061 38.469 38.487 0.072 0.000 1.008 88 N HN 0.122 nan 8.380 nan 0.000 0.424 89 D N 0.621 121.071 120.400 0.084 0.000 2.097 89 D HA -0.098 4.543 4.640 0.001 0.000 0.195 89 D C 2.010 178.336 176.300 0.045 0.000 0.989 89 D CA 1.365 55.391 54.000 0.043 0.000 0.827 89 D CB -0.425 40.399 40.800 0.039 0.000 0.966 89 D HN 0.320 nan 8.370 nan 0.000 0.456 90 A N 0.534 123.432 122.820 0.130 0.000 1.902 90 A HA -0.243 4.078 4.320 0.001 0.000 0.217 90 A C 2.104 179.794 177.584 0.176 0.000 1.181 90 A CA 1.826 54.002 52.037 0.230 0.000 0.623 90 A CB -0.645 18.526 19.000 0.284 0.000 0.818 90 A HN 0.270 nan 8.150 nan 0.000 0.443 91 E N -0.614 119.652 120.200 0.110 0.000 2.077 91 E HA -0.191 4.160 4.350 0.001 0.000 0.193 91 E C 2.221 178.842 176.600 0.034 0.000 0.989 91 E CA 1.465 57.912 56.400 0.078 0.000 0.800 91 E CB -0.156 29.576 29.700 0.054 0.000 0.746 91 E HN 0.681 nan 8.360 nan 0.000 0.452 92 E N 0.717 120.917 120.200 0.000 0.000 2.153 92 E HA -0.254 4.097 4.350 0.001 0.000 0.194 92 E C 1.634 178.178 176.600 -0.094 0.000 0.988 92 E CA 1.573 57.951 56.400 -0.037 0.000 0.811 92 E CB -0.552 29.122 29.700 -0.044 0.000 0.746 92 E HN 0.466 nan 8.360 nan 0.000 0.466 93 Q N -2.450 117.239 119.800 -0.185 0.000 2.324 93 Q HA 0.154 4.495 4.340 0.001 0.000 0.207 93 Q C 1.104 176.823 176.000 -0.469 0.000 0.928 93 Q CA 0.703 56.249 55.803 -0.428 0.000 0.890 93 Q CB 0.280 28.573 28.738 -0.743 0.000 1.001 93 Q HN 0.545 nan 8.270 nan 0.000 0.517 94 F N -0.314 119.685 119.950 0.082 0.000 2.682 94 F HA 0.460 4.988 4.527 0.001 0.000 0.308 94 F C 0.838 176.700 175.800 0.102 0.000 1.093 94 F CA 0.450 58.528 58.000 0.130 0.000 1.244 94 F CB 1.179 40.291 39.000 0.187 0.000 1.052 94 F HN 0.180 nan 8.300 nan 0.000 0.573 95 G N 0.567 109.472 108.800 0.175 0.000 2.655 95 G HA2 -0.048 3.912 3.960 0.001 0.000 0.680 95 G HA3 -0.048 3.912 3.960 0.001 0.000 0.680 95 G C -0.121 174.829 174.900 0.084 0.000 1.302 95 G CA -0.759 44.407 45.100 0.110 0.000 0.872 95 G HN 0.367 nan 8.290 nan 0.000 0.540 96 T N -1.609 112.972 114.554 0.045 0.000 2.898 96 T HA 0.452 4.803 4.350 0.001 0.000 0.301 96 T C 1.713 176.412 174.700 -0.002 0.000 1.049 96 T CA 0.449 62.562 62.100 0.022 0.000 1.095 96 T CB 1.395 70.268 68.868 0.009 0.000 0.976 96 T HN 1.507 nan 8.240 nan 0.000 0.539 97 I N 1.133 121.691 120.570 -0.020 0.000 2.394 97 I HA -0.019 4.151 4.170 0.001 0.000 0.251 97 I C 2.098 178.172 176.117 -0.072 0.000 1.136 97 I CA 1.405 62.667 61.300 -0.063 0.000 1.425 97 I CB -0.652 37.301 38.000 -0.078 0.000 1.079 97 I HN 0.773 nan 8.210 nan 0.000 0.425 98 E N 0.171 120.343 120.200 -0.046 0.000 2.110 98 E HA -0.261 4.090 4.350 0.001 0.000 0.193 98 E C 2.055 178.630 176.600 -0.041 0.000 0.988 98 E CA 1.373 57.748 56.400 -0.042 0.000 0.804 98 E CB -0.246 29.438 29.700 -0.026 0.000 0.745 98 E HN 0.536 nan 8.360 nan 0.000 0.458 99 E N 0.190 120.370 120.200 -0.032 0.000 2.051 99 E HA -0.073 4.277 4.350 0.001 0.000 0.189 99 E C 1.767 178.335 176.600 -0.053 0.000 0.979 99 E CA 0.477 56.861 56.400 -0.026 0.000 0.803 99 E CB -0.272 29.426 29.700 -0.004 0.000 0.761 99 E HN 0.169 nan 8.360 nan 0.000 0.451 100 L N 1.190 122.364 121.223 -0.082 0.000 2.042 100 L HA -0.131 4.210 4.340 0.001 0.000 0.210 100 L C 2.389 179.168 176.870 -0.151 0.000 1.076 100 L CA 1.881 56.627 54.840 -0.157 0.000 0.749 100 L CB -0.508 41.431 42.059 -0.200 0.000 0.893 100 L HN 0.118 nan 8.230 nan 0.000 0.432 101 K N -1.345 118.977 120.400 -0.130 0.000 2.032 101 K HA -0.240 4.081 4.320 0.001 0.000 0.209 101 K C 2.115 178.673 176.600 -0.070 0.000 1.048 101 K CA 1.566 57.784 56.287 -0.115 0.000 0.927 101 K CB 0.019 32.455 32.500 -0.107 0.000 0.712 101 K HN 0.296 nan 8.250 nan 0.000 0.441 102 Q N 0.770 120.538 119.800 -0.053 0.000 2.016 102 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 102 Q C 1.989 177.973 176.000 -0.027 0.000 0.978 102 Q CA 1.512 57.296 55.803 -0.032 0.000 0.833 102 Q CB -0.385 28.340 28.738 -0.022 0.000 0.895 102 Q HN 0.357 nan 8.270 nan 0.000 0.427 103 K N 0.515 120.894 120.400 -0.035 0.000 2.063 103 K HA -0.104 4.217 4.320 0.001 0.000 0.208 103 K C 1.783 178.370 176.600 -0.021 0.000 1.048 103 K CA 1.044 57.318 56.287 -0.022 0.000 0.928 103 K CB -0.005 32.479 32.500 -0.026 0.000 0.713 103 K HN 0.169 nan 8.250 nan 0.000 0.442 104 L N 0.238 121.431 121.223 -0.050 0.000 2.585 104 L HA 0.194 4.535 4.340 0.001 0.000 0.226 104 L C 0.203 177.078 176.870 0.008 0.000 1.113 104 L CA -0.161 54.666 54.840 -0.021 0.000 0.876 104 L CB 0.065 42.093 42.059 -0.052 0.000 1.072 104 L HN 0.142 nan 8.230 nan 0.000 0.468 105 R N 0.297 120.793 120.500 -0.005 0.000 3.322 105 R HA -0.199 4.141 4.340 0.001 0.000 0.253 105 R C 1.126 177.447 176.300 0.035 0.000 0.987 105 R CA 0.022 56.127 56.100 0.007 0.000 0.666 105 R CB -2.085 28.221 30.300 0.010 0.000 1.072 105 R HN 0.389 nan 8.270 nan 0.000 0.447 106 L N -0.324 120.920 121.223 0.035 0.000 2.089 106 L HA -0.266 4.074 4.340 0.001 0.000 0.213 106 L C 1.771 178.799 176.870 0.263 0.000 1.079 106 L CA 1.785 56.708 54.840 0.137 0.000 0.758 106 L CB -0.297 41.725 42.059 -0.062 0.000 0.891 106 L HN 0.357 nan 8.230 nan 0.000 0.433 107 N N -0.543 118.234 118.700 0.129 0.000 2.398 107 N HA -0.016 4.725 4.740 0.001 0.000 0.188 107 N C 0.798 176.326 175.510 0.029 0.000 1.122 107 N CA 0.371 53.484 53.050 0.106 0.000 0.866 107 N CB 0.009 38.529 38.487 0.055 0.000 0.970 107 N HN 0.346 nan 8.380 nan 0.000 0.462 108 S N -0.410 115.303 115.700 0.021 0.000 2.634 108 S HA 0.136 4.606 4.470 0.001 0.000 0.261 108 S C 1.239 175.815 174.600 -0.039 0.000 1.271 108 S CA -0.578 57.617 58.200 -0.009 0.000 0.985 108 S CB 1.573 64.772 63.200 -0.002 0.000 0.968 108 S HN 0.163 nan 8.310 nan 0.000 0.568 109 E N 0.261 120.434 120.200 -0.045 0.000 2.160 109 E HA -0.175 4.175 4.350 0.001 0.000 0.195 109 E C 0.961 177.513 176.600 -0.081 0.000 0.991 109 E CA 1.402 57.762 56.400 -0.067 0.000 0.810 109 E CB -0.103 29.569 29.700 -0.047 0.000 0.742 109 E HN 0.773 nan 8.360 nan 0.000 0.466 110 E N -0.957 119.214 120.200 -0.050 0.000 2.465 110 E HA 0.080 4.431 4.350 0.001 0.000 0.191 110 E C 1.350 177.929 176.600 -0.036 0.000 1.053 110 E CA 0.381 56.755 56.400 -0.042 0.000 0.869 110 E CB 0.346 30.039 29.700 -0.012 0.000 0.977 110 E HN 0.326 nan 8.360 nan 0.000 0.483 111 G N 1.351 110.130 108.800 -0.037 0.000 2.476 111 G HA2 -0.329 3.632 3.960 0.001 0.000 0.218 111 G HA3 -0.329 3.632 3.960 0.001 0.000 0.218 111 G C 1.619 176.569 174.900 0.084 0.000 1.164 111 G CA 0.939 46.072 45.100 0.055 0.000 0.768 111 G HN 0.429 nan 8.290 nan 0.000 0.560 112 A N 0.873 123.565 122.820 -0.212 0.000 1.897 112 A HA 0.001 4.322 4.320 0.001 0.000 0.215 112 A C 2.103 179.602 177.584 -0.143 0.000 1.181 112 A CA 1.956 53.733 52.037 -0.435 0.000 0.620 112 A CB -0.388 17.651 19.000 -1.601 0.000 0.821 112 A HN 0.268 nan 8.150 nan 0.000 0.443 113 D N 0.412 120.736 120.400 -0.127 0.000 2.149 113 D HA -0.142 4.499 4.640 0.001 0.000 0.198 113 D C 1.538 177.887 176.300 0.082 0.000 0.990 113 D CA 1.210 55.227 54.000 0.028 0.000 0.839 113 D CB -0.369 40.441 40.800 0.016 0.000 0.948 113 D HN 0.358 nan 8.370 nan 0.000 0.460 114 N N 0.287 119.041 118.700 0.090 0.000 2.120 114 N HA -0.141 4.599 4.740 0.001 0.000 0.188 114 N C 1.665 177.286 175.510 0.184 0.000 1.024 114 N CA 0.353 53.474 53.050 0.118 0.000 0.852 114 N CB -0.642 37.905 38.487 0.100 0.000 1.003 114 N HN 0.190 nan 8.380 nan 0.000 0.424 115 F N 1.906 121.910 119.950 0.090 0.000 2.171 115 F HA -0.098 4.429 4.527 0.001 0.000 0.300 115 F C 1.954 177.847 175.800 0.155 0.000 1.090 115 F CA 0.954 59.021 58.000 0.112 0.000 1.293 115 F CB -0.126 38.978 39.000 0.173 0.000 1.013 115 F HN -0.102 nan 8.300 nan 0.000 0.486 116 I N 0.487 121.096 120.570 0.066 0.000 2.202 116 I HA -0.253 3.918 4.170 0.001 0.000 0.242 116 I C 2.084 178.171 176.117 -0.050 0.000 1.091 116 I CA 1.368 62.651 61.300 -0.029 0.000 1.368 116 I CB -1.483 36.596 38.000 0.131 0.000 1.058 116 I HN 0.114 nan 8.210 nan 0.000 0.410 117 D N 0.216 120.629 120.400 0.021 0.000 2.116 117 D HA -0.268 4.373 4.640 0.001 0.000 0.193 117 D C 2.097 178.397 176.300 -0.000 0.000 0.998 117 D CA 1.427 55.439 54.000 0.020 0.000 0.836 117 D CB -0.618 40.213 40.800 0.052 0.000 0.951 117 D HN 0.357 nan 8.370 nan 0.000 0.449 118 Y N 1.331 121.562 120.300 -0.114 0.000 2.081 118 Y HA -0.245 4.305 4.550 0.001 0.000 0.280 118 Y C 2.194 177.972 175.900 -0.202 0.000 1.163 118 Y CA 1.342 59.359 58.100 -0.138 0.000 1.135 118 Y CB -0.291 38.082 38.460 -0.145 0.000 0.970 118 Y HN -0.110 nan 8.280 nan 0.000 0.498 119 I N 0.848 121.248 120.570 -0.284 0.000 2.151 119 I HA -0.333 3.837 4.170 0.001 0.000 0.243 119 I C 2.232 178.277 176.117 -0.120 0.000 1.080 119 I CA 1.688 62.788 61.300 -0.334 0.000 1.339 119 I CB -1.286 36.467 38.000 -0.413 0.000 1.039 119 I HN 0.334 nan 8.210 nan 0.000 0.409 120 K N 0.156 120.502 120.400 -0.090 0.000 2.009 120 K HA -0.143 4.178 4.320 0.001 0.000 0.210 120 K C 2.147 178.713 176.600 -0.058 0.000 1.049 120 K CA 1.329 57.593 56.287 -0.037 0.000 0.929 120 K CB -0.405 32.077 32.500 -0.031 0.000 0.714 120 K HN 0.124 nan 8.250 nan 0.000 0.440 121 V N 1.909 121.761 119.914 -0.104 0.000 2.252 121 V HA -0.286 3.834 4.120 0.001 0.000 0.249 121 V C 2.460 178.483 176.094 -0.118 0.000 1.056 121 V CA 1.743 63.977 62.300 -0.110 0.000 1.022 121 V CB -0.478 31.266 31.823 -0.132 0.000 0.641 121 V HN 0.364 nan 8.190 nan 0.000 0.445 122 Q N -0.303 119.371 119.800 -0.211 0.000 2.135 122 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 122 Q C 2.263 178.321 176.000 0.097 0.000 0.981 122 Q CA 1.727 57.473 55.803 -0.094 0.000 0.856 122 Q CB -0.375 28.232 28.738 -0.217 0.000 0.902 122 Q HN 0.630 nan 8.270 nan 0.000 0.425 123 K N 0.356 120.819 120.400 0.106 0.000 2.031 123 K HA -0.150 4.171 4.320 0.001 0.000 0.205 123 K C 2.348 178.906 176.600 -0.070 0.000 1.049 123 K CA 1.381 57.655 56.287 -0.022 0.000 0.939 123 K CB 0.060 32.476 32.500 -0.140 0.000 0.717 123 K HN 0.192 nan 8.250 nan 0.000 0.438 124 Q N 1.387 121.157 119.800 -0.050 0.000 2.181 124 Q HA -0.235 4.105 4.340 0.001 0.000 0.205 124 Q C 1.634 177.614 176.000 -0.033 0.000 0.980 124 Q CA 2.135 57.910 55.803 -0.047 0.000 0.862 124 Q CB -0.819 27.896 28.738 -0.038 0.000 0.905 124 Q HN 0.578 nan 8.270 nan 0.000 0.429 125 D N -0.740 119.649 120.400 -0.019 0.000 2.149 125 D HA -0.022 4.619 4.640 0.001 0.000 0.201 125 D C 0.369 176.672 176.300 0.005 0.000 0.972 125 D CA 0.083 54.081 54.000 -0.005 0.000 0.835 125 D CB 0.022 40.823 40.800 0.002 0.000 0.966 125 D HN 0.579 nan 8.370 nan 0.000 0.476 126 I N 1.733 122.312 120.570 0.015 0.000 2.587 126 I HA -0.115 4.055 4.170 0.001 0.000 0.284 126 I C 1.740 177.850 176.117 -0.012 0.000 1.134 126 I CA -0.600 60.710 61.300 0.017 0.000 1.410 126 I CB 1.645 39.669 38.000 0.040 0.000 1.392 126 I HN -0.157 nan 8.210 nan 0.000 0.545 127 V N 5.844 125.755 119.914 -0.005 0.000 2.216 127 V HA -0.189 3.932 4.120 0.001 0.000 0.243 127 V C 1.174 177.256 176.094 -0.019 0.000 1.044 127 V CA 1.548 63.841 62.300 -0.012 0.000 0.995 127 V CB -0.367 31.452 31.823 -0.006 0.000 0.633 127 V HN 0.658 nan 8.190 nan 0.000 0.446 128 K N 0.671 121.065 120.400 -0.010 0.000 2.507 128 K HA 0.346 4.667 4.320 0.001 0.000 0.253 128 K C -1.212 175.384 176.600 -0.006 0.000 0.969 128 K CA -0.782 55.497 56.287 -0.013 0.000 0.908 128 K CB 1.310 33.806 32.500 -0.006 0.000 1.127 128 K HN 0.130 nan 8.250 nan 0.000 0.437 129 L N 3.955 125.160 121.223 -0.029 0.000 2.513 129 L HA 0.067 4.408 4.340 0.001 0.000 0.272 129 L C 0.256 177.131 176.870 0.008 0.000 1.187 129 L CA 0.936 55.759 54.840 -0.028 0.000 0.895 129 L CB 0.707 42.697 42.059 -0.114 0.000 1.147 129 L HN 0.708 nan 8.230 nan 0.000 0.483 130 T N 0.873 115.453 114.554 0.043 0.000 2.950 130 T HA 0.277 4.628 4.350 0.001 0.000 0.288 130 T C 0.965 175.673 174.700 0.012 0.000 1.035 130 T CA -0.233 61.892 62.100 0.042 0.000 1.028 130 T CB 1.366 70.291 68.868 0.096 0.000 1.109 130 T HN 0.345 nan 8.240 nan 0.000 0.514 131 V N 0.919 120.773 119.914 -0.099 0.000 2.568 131 V HA -0.106 4.015 4.120 0.001 0.000 0.253 131 V C 1.697 177.649 176.094 -0.237 0.000 1.072 131 V CA 1.599 63.776 62.300 -0.206 0.000 1.084 131 V CB -1.228 30.374 31.823 -0.368 0.000 0.676 131 V HN 0.903 nan 8.190 nan 0.000 0.469 132 Y N 0.365 120.656 120.300 -0.014 0.000 2.373 132 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 132 Y C 2.427 178.322 175.900 -0.009 0.000 1.129 132 Y CA 1.245 59.315 58.100 -0.049 0.000 1.226 132 Y CB -0.480 37.953 38.460 -0.045 0.000 1.000 132 Y HN 0.360 nan 8.280 nan 0.000 0.549 133 D N -0.841 119.674 120.400 0.193 0.000 2.097 133 D HA -0.175 4.465 4.640 0.001 0.000 0.195 133 D C 2.222 178.747 176.300 0.375 0.000 0.989 133 D CA 1.505 55.665 54.000 0.267 0.000 0.827 133 D CB -0.571 40.408 40.800 0.298 0.000 0.966 133 D HN 0.304 nan 8.370 nan 0.000 0.456 134 C N 0.735 120.231 119.300 0.326 0.000 2.425 134 C HA -0.049 4.411 4.460 0.001 0.000 0.277 134 C C 2.897 177.964 174.990 0.127 0.000 1.280 134 C CA -0.080 59.139 59.018 0.334 0.000 1.744 134 C CB -0.953 26.924 27.740 0.228 0.000 1.989 134 C HN 0.329 nan 8.230 nan 0.000 0.491 135 I N 0.920 121.461 120.570 -0.050 0.000 2.179 135 I HA -0.201 3.970 4.170 0.001 0.000 0.242 135 I C 2.555 178.587 176.117 -0.141 0.000 1.088 135 I CA 1.559 62.642 61.300 -0.362 0.000 1.357 135 I CB -0.495 37.118 38.000 -0.645 0.000 1.051 135 I HN 0.268 nan 8.210 nan 0.000 0.409 136 S N 0.543 116.262 115.700 0.033 0.000 2.370 136 S HA -0.228 4.243 4.470 0.001 0.000 0.226 136 S C 2.007 176.816 174.600 0.348 0.000 1.033 136 S CA 1.445 59.752 58.200 0.179 0.000 1.011 136 S CB -0.336 62.932 63.200 0.115 0.000 0.852 136 S HN 0.411 nan 8.310 nan 0.000 0.457 137 M N 1.286 121.049 119.600 0.272 0.000 2.117 137 M HA -0.078 4.403 4.480 0.001 0.000 0.262 137 M C 1.872 178.216 176.300 0.073 0.000 1.065 137 M CA 1.596 56.877 55.300 -0.032 0.000 1.114 137 M CB -0.738 31.472 32.600 -0.650 0.000 1.361 137 M HN 0.299 nan 8.290 nan 0.000 0.408 138 I N -0.065 120.627 120.570 0.202 0.000 2.179 138 I HA -0.224 3.947 4.170 0.001 0.000 0.242 138 I C 2.562 178.939 176.117 0.434 0.000 1.088 138 I CA 1.408 62.946 61.300 0.397 0.000 1.357 138 I CB -1.187 37.102 38.000 0.481 0.000 1.051 138 I HN 0.397 nan 8.210 nan 0.000 0.409 139 G N 1.058 110.087 108.800 0.382 0.000 2.469 139 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 139 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 139 G C 1.666 176.719 174.900 0.255 0.000 1.136 139 G CA 0.891 46.189 45.100 0.329 0.000 0.759 139 G HN 0.284 nan 8.290 nan 0.000 0.562 140 L N 0.585 121.952 121.223 0.241 0.000 2.027 140 L HA -0.032 4.308 4.340 0.001 0.000 0.206 140 L C 2.846 179.785 176.870 0.115 0.000 1.074 140 L CA 1.762 56.702 54.840 0.166 0.000 0.745 140 L CB -0.866 41.249 42.059 0.092 0.000 0.898 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 C N -0.120 119.299 119.300 0.199 0.000 2.401 141 C HA -0.196 4.265 4.460 0.001 0.000 0.276 141 C C 3.023 178.127 174.990 0.189 0.000 1.233 141 C CA 0.752 59.847 59.018 0.127 0.000 1.753 141 C CB -1.771 26.024 27.740 0.091 0.000 2.029 141 C HN 0.747 nan 8.230 nan 0.000 0.478 142 A N -0.705 122.374 122.820 0.432 0.000 1.883 142 A HA -0.244 4.076 4.320 0.001 0.000 0.217 142 A C 2.160 179.780 177.584 0.060 0.000 1.186 142 A CA 2.304 54.528 52.037 0.311 0.000 0.624 142 A CB -1.176 17.980 19.000 0.260 0.000 0.822 142 A HN 0.684 nan 8.150 nan 0.000 0.444 143 C N -1.370 117.940 119.300 0.017 0.000 2.425 143 C HA -0.034 4.427 4.460 0.001 0.000 0.277 143 C C 2.728 177.587 174.990 -0.217 0.000 1.280 143 C CA 0.930 59.905 59.018 -0.071 0.000 1.744 143 C CB -1.271 26.447 27.740 -0.036 0.000 1.989 143 C HN 0.453 nan 8.230 nan 0.000 0.491 144 V N -0.018 119.683 119.914 -0.355 0.000 2.358 144 V HA -0.152 3.968 4.120 0.001 0.000 0.246 144 V C 2.451 178.039 176.094 -0.844 0.000 1.047 144 V CA 1.849 63.690 62.300 -0.765 0.000 1.035 144 V CB -0.606 30.495 31.823 -1.204 0.000 0.658 144 V HN 0.471 nan 8.190 nan 0.000 0.452 145 V N 0.232 119.884 119.914 -0.436 0.000 2.594 145 V HA -0.243 3.877 4.120 0.001 0.000 0.253 145 V C 2.178 178.245 176.094 -0.044 0.000 1.069 145 V CA 2.213 64.457 62.300 -0.092 0.000 1.082 145 V CB -0.470 31.465 31.823 0.187 0.000 0.680 145 V HN 0.610 nan 8.190 nan 0.000 0.469 146 D N -0.408 119.925 120.400 -0.112 0.000 2.117 146 D HA -0.133 4.508 4.640 0.001 0.000 0.197 146 D C 2.166 178.412 176.300 -0.090 0.000 0.987 146 D CA 1.531 55.488 54.000 -0.071 0.000 0.829 146 D CB -0.367 40.387 40.800 -0.077 0.000 0.961 146 D HN 0.380 nan 8.370 nan 0.000 0.460 147 V N 0.519 120.306 119.914 -0.212 0.000 2.287 147 V HA -0.232 3.889 4.120 0.001 0.000 0.248 147 V C 2.311 178.360 176.094 -0.074 0.000 1.053 147 V CA 1.332 63.507 62.300 -0.208 0.000 1.027 147 V CB -0.524 31.077 31.823 -0.371 0.000 0.646 147 V HN 0.269 nan 8.190 nan 0.000 0.447 148 W N 0.381 121.614 121.300 -0.112 0.000 2.358 148 W HA -0.083 4.578 4.660 0.002 0.000 0.303 148 W C 2.698 179.121 176.519 -0.161 0.000 1.208 148 W CA 1.434 58.701 57.345 -0.131 0.000 1.274 148 W CB -1.004 28.393 29.460 -0.105 0.000 1.138 148 W HN 0.208 nan 8.180 nan 0.000 0.515 149 R N 0.724 121.309 120.500 0.143 0.000 2.083 149 R HA -0.178 4.162 4.340 0.001 0.000 0.237 149 R C 1.775 178.057 176.300 -0.030 0.000 1.137 149 R CA 1.855 58.008 56.100 0.088 0.000 0.951 149 R CB -0.486 29.931 30.300 0.196 0.000 0.851 149 R HN 0.049 nan 8.270 nan 0.000 0.434 150 N N 0.661 119.361 118.700 0.000 0.000 2.289 150 N HA -0.177 4.564 4.740 0.001 0.000 0.184 150 N C 1.424 176.899 175.510 -0.059 0.000 1.016 150 N CA 1.138 54.181 53.050 -0.012 0.000 0.872 150 N CB -0.176 38.306 38.487 -0.008 0.000 0.973 150 N HN 0.304 nan 8.380 nan 0.000 0.433 151 E N 0.941 121.093 120.200 -0.081 0.000 2.435 151 E HA 0.025 4.376 4.350 0.001 0.000 0.195 151 E C -0.201 176.262 176.600 -0.228 0.000 1.029 151 E CA 0.232 56.574 56.400 -0.097 0.000 0.865 151 E CB 0.039 29.724 29.700 -0.025 0.000 0.833 151 E HN 0.147 nan 8.360 nan 0.000 0.510 152 K N -0.547 119.568 120.400 -0.476 0.000 3.339 152 K HA -0.173 4.148 4.320 0.001 0.000 0.299 152 K C -0.624 175.460 176.600 -0.861 0.000 1.270 152 K CA 0.591 56.249 56.287 -1.047 0.000 0.875 152 K CB -2.165 30.057 32.500 -0.462 0.000 1.298 152 K HN 0.178 nan 8.250 nan 0.000 0.485 153 L N 1.596 122.510 121.223 -0.514 0.000 2.480 153 L HA 0.181 4.522 4.340 0.001 0.000 0.243 153 L C 1.008 177.774 176.870 -0.173 0.000 1.315 153 L CA -0.399 54.264 54.840 -0.296 0.000 1.231 153 L CB -0.403 41.495 42.059 -0.268 0.000 1.444 153 L HN 0.052 nan 8.230 nan 0.000 0.409 154 F N -0.098 119.897 119.950 0.077 0.000 2.325 154 F HA -0.151 4.376 4.527 0.001 0.000 0.299 154 F C 2.639 178.610 175.800 0.285 0.000 1.090 154 F CA 1.058 59.154 58.000 0.160 0.000 1.392 154 F CB -0.347 38.722 39.000 0.115 0.000 1.053 154 F HN 0.482 nan 8.300 nan 0.000 0.521 155 S N -0.370 115.515 115.700 0.308 0.000 2.561 155 S HA -0.017 4.453 4.470 0.001 0.000 0.225 155 S C 1.785 176.381 174.600 -0.006 0.000 0.977 155 S CA 0.105 58.422 58.200 0.195 0.000 0.926 155 S CB -0.439 62.811 63.200 0.083 0.000 0.769 155 S HN 0.363 nan 8.310 nan 0.000 0.533 156 R N 0.677 121.158 120.500 -0.032 0.000 2.275 156 R HA 0.066 4.407 4.340 0.001 0.000 0.199 156 R C 1.990 178.290 176.300 -0.000 0.000 0.989 156 R CA 0.875 56.815 56.100 -0.267 0.000 1.016 156 R CB -0.256 29.397 30.300 -1.080 0.000 0.918 156 R HN 0.824 nan 8.270 nan 0.000 0.473 157 W N 2.019 123.409 121.300 0.151 0.000 2.364 157 W HA -0.151 4.510 4.660 0.000 0.000 0.281 157 W C 0.605 177.204 176.519 0.133 0.000 1.219 157 W CA 0.526 57.997 57.345 0.210 0.000 1.220 157 W CB -0.539 29.030 29.460 0.182 0.000 1.127 157 W HN -0.130 nan 8.180 nan 0.000 0.556 158 K N 0.933 120.774 120.400 -0.932 0.000 2.113 158 K HA -0.226 4.094 4.320 0.001 0.000 0.208 158 K C 1.732 178.092 176.600 -0.400 0.000 1.047 158 K CA 1.698 57.430 56.287 -0.926 0.000 0.928 158 K CB -1.235 30.737 32.500 -0.880 0.000 0.716 158 K HN 0.337 nan 8.250 nan 0.000 0.446 159 Y N 0.701 120.868 120.300 -0.222 0.000 2.333 159 Y HA -0.230 4.321 4.550 0.002 0.000 0.290 159 Y C 2.710 178.667 175.900 0.096 0.000 1.144 159 Y CA 0.685 58.768 58.100 -0.027 0.000 1.228 159 Y CB -0.511 37.959 38.460 0.018 0.000 0.985 159 Y HN 0.066 nan 8.280 nan 0.000 0.542 160 C N -0.189 119.203 119.300 0.154 0.000 2.429 160 C HA -0.185 4.275 4.460 0.001 0.000 0.277 160 C C 2.662 177.547 174.990 -0.175 0.000 1.262 160 C CA 0.856 59.809 59.018 -0.110 0.000 1.733 160 C CB -1.348 25.989 27.740 -0.672 0.000 2.010 160 C HN 0.517 nan 8.230 nan 0.000 0.483 161 L N 0.373 121.519 121.223 -0.127 0.000 2.056 161 L HA -0.141 4.199 4.340 0.001 0.000 0.207 161 L C 2.857 179.793 176.870 0.110 0.000 1.078 161 L CA 1.474 56.324 54.840 0.016 0.000 0.749 161 L CB -0.844 41.223 42.059 0.014 0.000 0.901 161 L HN 0.338 nan 8.230 nan 0.000 0.433 162 R N 0.473 120.983 120.500 0.016 0.000 2.091 162 R HA -0.196 4.145 4.340 0.001 0.000 0.238 162 R C 2.341 178.687 176.300 0.077 0.000 1.136 162 R CA 1.552 57.662 56.100 0.016 0.000 0.959 162 R CB -0.208 30.041 30.300 -0.084 0.000 0.856 162 R HN 0.363 nan 8.270 nan 0.000 0.437 163 A N 1.233 124.120 122.820 0.111 0.000 1.873 163 A HA -0.127 4.193 4.320 0.001 0.000 0.215 163 A C 2.052 179.711 177.584 0.124 0.000 1.186 163 A CA 1.159 53.249 52.037 0.089 0.000 0.616 163 A CB -0.418 18.637 19.000 0.093 0.000 0.823 163 A HN 0.256 nan 8.150 nan 0.000 0.442 164 I N 0.206 120.866 120.570 0.150 0.000 2.151 164 I HA -0.271 3.900 4.170 0.001 0.000 0.243 164 I C 2.260 178.530 176.117 0.254 0.000 1.080 164 I CA 1.844 63.290 61.300 0.243 0.000 1.339 164 I CB -1.311 36.886 38.000 0.328 0.000 1.039 164 I HN 0.370 nan 8.210 nan 0.000 0.409 165 K N 0.297 120.825 120.400 0.213 0.000 2.103 165 K HA -0.130 4.191 4.320 0.001 0.000 0.207 165 K C 2.192 178.833 176.600 0.067 0.000 1.048 165 K CA 1.072 57.413 56.287 0.090 0.000 0.930 165 K CB -0.140 32.377 32.500 0.028 0.000 0.716 165 K HN 0.290 nan 8.250 nan 0.000 0.444 166 L N -0.880 120.399 121.223 0.094 0.000 2.109 166 L HA -0.113 4.228 4.340 0.001 0.000 0.207 166 L C 2.132 179.062 176.870 0.101 0.000 1.086 166 L CA 0.911 55.795 54.840 0.074 0.000 0.760 166 L CB -0.159 41.943 42.059 0.072 0.000 0.910 166 L HN 0.112 nan 8.230 nan 0.000 0.437 167 F N -0.157 119.797 119.950 0.007 0.000 2.374 167 F HA 0.215 4.742 4.527 0.001 0.000 0.291 167 F C 1.018 176.839 175.800 0.035 0.000 1.084 167 F CA 0.270 58.277 58.000 0.012 0.000 1.413 167 F CB 0.637 39.645 39.000 0.013 0.000 1.099 167 F HN -0.245 nan 8.300 nan 0.000 0.534 168 I N 2.153 122.866 120.570 0.239 0.000 2.390 168 I HA 0.175 4.346 4.170 0.001 0.000 0.283 168 I C -0.783 175.389 176.117 0.092 0.000 1.016 168 I CA -1.025 60.380 61.300 0.176 0.000 1.151 168 I CB 0.649 38.803 38.000 0.257 0.000 1.293 168 I HN 0.096 nan 8.210 nan 0.000 0.458 169 N N 3.976 122.703 118.700 0.045 0.000 2.381 169 N HA 0.073 4.814 4.740 0.001 0.000 0.254 169 N C 0.450 175.989 175.510 0.049 0.000 1.264 169 N CA -0.318 52.749 53.050 0.029 0.000 0.942 169 N CB 0.643 39.141 38.487 0.018 0.000 1.190 169 N HN 0.343 nan 8.380 nan 0.000 0.495 170 D N -1.165 119.256 120.400 0.034 0.000 2.149 170 D HA -0.209 4.431 4.640 0.001 0.000 0.198 170 D C 1.465 177.804 176.300 0.064 0.000 0.990 170 D CA 1.447 55.470 54.000 0.038 0.000 0.839 170 D CB -0.445 40.368 40.800 0.022 0.000 0.948 170 D HN 0.784 nan 8.370 nan 0.000 0.460 171 H N -0.110 118.956 119.070 -0.006 0.000 2.352 171 H HA -0.063 4.494 4.556 0.001 0.000 0.299 171 H C 1.943 177.268 175.328 -0.004 0.000 1.097 171 H CA 1.511 57.554 56.048 -0.007 0.000 1.311 171 H CB 0.037 29.789 29.762 -0.017 0.000 1.377 171 H HN -0.047 nan 8.280 nan 0.000 0.504 172 M N -0.272 119.330 119.600 0.002 0.000 2.254 172 M HA -0.072 4.408 4.480 0.001 0.000 0.265 172 M C 2.393 178.672 176.300 -0.035 0.000 1.066 172 M CA 0.924 56.197 55.300 -0.044 0.000 1.123 172 M CB -0.718 31.903 32.600 0.035 0.000 1.388 172 M HN 0.361 nan 8.290 nan 0.000 0.425 173 L N -0.164 121.070 121.223 0.018 0.000 2.046 173 L HA -0.254 4.087 4.340 0.001 0.000 0.208 173 L C 2.124 178.995 176.870 0.001 0.000 1.077 173 L CA 1.074 55.943 54.840 0.049 0.000 0.747 173 L CB -0.679 41.437 42.059 0.096 0.000 0.896 173 L HN 0.257 nan 8.230 nan 0.000 0.432 174 D N 0.272 120.645 120.400 -0.045 0.000 2.104 174 D HA -0.181 4.460 4.640 0.001 0.000 0.194 174 D C 2.200 178.439 176.300 -0.101 0.000 0.994 174 D CA 1.290 55.249 54.000 -0.069 0.000 0.830 174 D CB 0.000 40.743 40.800 -0.095 0.000 0.959 174 D HN 0.276 nan 8.370 nan 0.000 0.452 175 K N 0.160 120.457 120.400 -0.171 0.000 2.097 175 K HA -0.049 4.272 4.320 0.001 0.000 0.206 175 K C 2.315 178.846 176.600 -0.116 0.000 1.049 175 K CA 0.573 56.759 56.287 -0.170 0.000 0.933 175 K CB 0.028 32.388 32.500 -0.233 0.000 0.717 175 K HN 0.182 nan 8.250 nan 0.000 0.442 176 I N 1.238 121.760 120.570 -0.079 0.000 2.202 176 I HA -0.286 3.884 4.170 0.001 0.000 0.242 176 I C 2.558 178.686 176.117 0.018 0.000 1.091 176 I CA 1.176 62.463 61.300 -0.023 0.000 1.368 176 I CB -0.216 37.809 38.000 0.041 0.000 1.058 176 I HN 0.148 nan 8.210 nan 0.000 0.410 177 K N 0.813 121.218 120.400 0.009 0.000 2.063 177 K HA -0.189 4.132 4.320 0.001 0.000 0.208 177 K C 2.270 178.866 176.600 -0.006 0.000 1.048 177 K CA 1.824 58.116 56.287 0.009 0.000 0.928 177 K CB -0.011 32.493 32.500 0.007 0.000 0.713 177 K HN 0.132 nan 8.250 nan 0.000 0.442 178 S N 0.805 116.490 115.700 -0.026 0.000 2.382 178 S HA -0.083 4.387 4.470 0.001 0.000 0.228 178 S C 1.842 176.418 174.600 -0.041 0.000 1.027 178 S CA 1.177 59.357 58.200 -0.033 0.000 0.991 178 S CB -0.155 63.020 63.200 -0.042 0.000 0.823 178 S HN 0.276 nan 8.310 nan 0.000 0.469 179 I N 1.075 121.625 120.570 -0.034 0.000 2.202 179 I HA -0.158 4.012 4.170 0.001 0.000 0.242 179 I C 2.004 178.107 176.117 -0.023 0.000 1.091 179 I CA 1.015 62.303 61.300 -0.021 0.000 1.368 179 I CB -0.277 37.717 38.000 -0.011 0.000 1.058 179 I HN 0.231 nan 8.210 nan 0.000 0.410 180 L N 0.023 121.261 121.223 0.024 0.000 2.079 180 L HA -0.271 4.070 4.340 0.001 0.000 0.210 180 L C 2.611 179.454 176.870 -0.044 0.000 1.081 180 L CA 1.471 56.324 54.840 0.021 0.000 0.752 180 L CB -0.537 41.545 42.059 0.039 0.000 0.896 180 L HN 0.330 nan 8.230 nan 0.000 0.433 181 Q N -0.467 119.302 119.800 -0.052 0.000 2.084 181 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 181 Q C 2.022 177.930 176.000 -0.154 0.000 0.978 181 Q CA 1.400 57.162 55.803 -0.067 0.000 0.844 181 Q CB -0.058 28.657 28.738 -0.039 0.000 0.898 181 Q HN 0.502 nan 8.270 nan 0.000 0.426 182 N N 0.524 119.076 118.700 -0.246 0.000 2.106 182 N HA -0.106 4.634 4.740 0.001 0.000 0.188 182 N C 1.583 176.554 175.510 -0.898 0.000 1.029 182 N CA 1.098 53.818 53.050 -0.549 0.000 0.848 182 N CB -0.164 37.973 38.487 -0.583 0.000 1.007 182 N HN 0.174 nan 8.380 nan 0.000 0.423 183 R N 0.542 120.698 120.500 -0.574 0.000 2.096 183 R HA 0.034 4.375 4.340 0.001 0.000 0.235 183 R C 2.197 178.418 176.300 -0.132 0.000 1.127 183 R CA 0.655 56.564 56.100 -0.319 0.000 0.968 183 R CB -0.382 29.903 30.300 -0.026 0.000 0.861 183 R HN 0.220 nan 8.270 nan 0.000 0.440 184 L N 0.146 121.302 121.223 -0.113 0.000 2.127 184 L HA -0.181 4.159 4.340 0.001 0.000 0.211 184 L C 2.259 179.107 176.870 -0.036 0.000 1.089 184 L CA 0.928 55.741 54.840 -0.046 0.000 0.757 184 L CB -0.321 41.715 42.059 -0.039 0.000 0.899 184 L HN 0.053 nan 8.230 nan 0.000 0.434 185 V N -1.446 118.416 119.914 -0.088 0.000 2.346 185 V HA -0.255 3.865 4.120 0.001 0.000 0.244 185 V C 2.293 178.461 176.094 0.123 0.000 1.037 185 V CA 1.342 63.638 62.300 -0.008 0.000 1.029 185 V CB -0.601 31.207 31.823 -0.025 0.000 0.663 185 V HN 0.264 nan 8.190 nan 0.000 0.454 186 Y N 0.145 120.464 120.300 0.032 0.000 2.207 186 Y HA -0.179 4.372 4.550 0.001 0.000 0.287 186 Y C 2.552 178.469 175.900 0.029 0.000 1.156 186 Y CA 0.774 58.893 58.100 0.033 0.000 1.182 186 Y CB -1.442 37.044 38.460 0.042 0.000 0.979 186 Y HN 0.057 nan 8.280 nan 0.000 0.521 187 V N 0.187 120.210 119.914 0.182 0.000 2.295 187 V HA -0.270 3.851 4.120 0.001 0.000 0.246 187 V C 2.178 178.318 176.094 0.078 0.000 1.049 187 V CA 1.958 64.325 62.300 0.110 0.000 1.024 187 V CB -0.538 31.331 31.823 0.076 0.000 0.648 187 V HN 0.383 nan 8.190 nan 0.000 0.447 188 E N -0.390 119.850 120.200 0.065 0.000 2.049 188 E HA -0.286 4.065 4.350 0.001 0.000 0.198 188 E C 2.258 178.889 176.600 0.051 0.000 1.007 188 E CA 1.840 58.267 56.400 0.045 0.000 0.809 188 E CB -0.287 29.433 29.700 0.034 0.000 0.749 188 E HN 0.527 nan 8.360 nan 0.000 0.450 189 M N 1.237 120.880 119.600 0.073 0.000 2.113 189 M HA -0.220 4.261 4.480 0.001 0.000 0.255 189 M C 1.922 178.248 176.300 0.043 0.000 1.073 189 M CA 1.390 56.726 55.300 0.061 0.000 1.091 189 M CB -0.932 31.716 32.600 0.080 0.000 1.309 189 M HN 0.063 nan 8.290 nan 0.000 0.407 190 S N 0.000 115.730 115.700 0.050 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 58.222 58.200 0.036 0.000 1.107 190 S CB 0.000 63.227 63.200 0.044 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517