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 2bt2_1_A DATA FIRST_RESID 46 DATA SEQUENCE NLYFQSMRNF SEDVLGWRES FDLLLSSKNG VAAFHAFLKT EFSEENLEFW DATA SEQUENCE LACEEFKKIR SATKLASRAH QIFEEFICSE APKEVNIDHE TRELTRMNLQ DATA SEQUENCE TATATCFDAA QGKTRTLMEK DSYPRFLKSP AYRDLAAQAS AAS 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.619 175.510 0.181 0.000 1.280 46 N CA 0.000 53.117 53.050 0.112 0.000 0.885 46 N CB 0.000 38.543 38.487 0.093 0.000 1.341 47 L N 0.197 121.509 121.223 0.147 0.000 2.017 47 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 47 L C 2.378 179.338 176.870 0.150 0.000 1.073 47 L CA 2.816 57.734 54.840 0.130 0.000 0.745 47 L CB -1.913 40.206 42.059 0.100 0.000 0.894 47 L HN 1.156 nan 8.230 nan 0.000 0.432 48 Y N -0.876 119.474 120.300 0.084 0.000 2.128 48 Y HA -0.297 4.252 4.550 -0.002 0.000 0.284 48 Y C 2.418 178.371 175.900 0.087 0.000 1.154 48 Y CA 2.463 60.605 58.100 0.069 0.000 1.149 48 Y CB -0.343 38.155 38.460 0.063 0.000 0.976 48 Y HN 0.381 nan 8.280 nan 0.000 0.505 49 F N 0.949 121.010 119.950 0.184 0.000 2.134 49 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 49 F C 2.335 178.135 175.800 0.001 0.000 1.097 49 F CA 1.881 59.941 58.000 0.099 0.000 1.264 49 F CB -0.448 38.624 39.000 0.119 0.000 1.001 49 F HN 0.109 nan 8.300 nan 0.000 0.479 50 Q N -0.041 119.859 119.800 0.166 0.000 2.061 50 Q HA -0.191 4.147 4.340 -0.002 0.000 0.204 50 Q C 2.418 178.371 176.000 -0.079 0.000 0.984 50 Q CA 1.922 57.756 55.803 0.052 0.000 0.846 50 Q CB -0.969 27.825 28.738 0.094 0.000 0.902 50 Q HN 0.385 nan 8.270 nan 0.000 0.421 51 S N 0.807 116.442 115.700 -0.109 0.000 2.382 51 S HA -0.088 4.380 4.470 -0.002 0.000 0.228 51 S C 1.911 176.395 174.600 -0.193 0.000 1.027 51 S CA 0.952 59.067 58.200 -0.142 0.000 0.991 51 S CB -0.158 62.934 63.200 -0.180 0.000 0.823 51 S HN 0.289 nan 8.310 nan 0.000 0.469 52 M N 1.243 120.637 119.600 -0.344 0.000 2.099 52 M HA -0.174 4.304 4.480 -0.002 0.000 0.262 52 M C 2.708 178.884 176.300 -0.206 0.000 1.067 52 M CA 1.688 56.796 55.300 -0.320 0.000 1.124 52 M CB -0.255 32.083 32.600 -0.435 0.000 1.353 52 M HN 0.405 nan 8.290 nan 0.000 0.410 53 R N 0.222 120.528 120.500 -0.323 0.000 2.092 53 R HA -0.122 4.217 4.340 -0.002 0.000 0.231 53 R C 1.487 177.708 176.300 -0.132 0.000 1.119 53 R CA 2.282 58.228 56.100 -0.257 0.000 0.970 53 R CB -2.138 27.984 30.300 -0.297 0.000 0.864 53 R HN 0.630 nan 8.270 nan 0.000 0.440 54 N N -0.816 117.830 118.700 -0.089 0.000 2.142 54 N HA -0.056 4.683 4.740 -0.002 0.000 0.186 54 N C 1.585 177.072 175.510 -0.038 0.000 1.023 54 N CA 1.416 54.439 53.050 -0.045 0.000 0.852 54 N CB -0.229 38.253 38.487 -0.010 0.000 0.998 54 N HN 0.469 nan 8.380 nan 0.000 0.424 55 F N 1.540 121.399 119.950 -0.151 0.000 2.043 55 F HA -0.241 4.284 4.527 -0.003 0.000 0.297 55 F C 2.627 178.303 175.800 -0.206 0.000 1.121 55 F CA 1.559 59.463 58.000 -0.159 0.000 1.199 55 F CB -0.940 37.958 39.000 -0.169 0.000 0.968 55 F HN -0.074 nan 8.300 nan 0.000 0.478 56 S N 0.094 115.665 115.700 -0.215 0.000 2.368 56 S HA -0.325 4.144 4.470 -0.002 0.000 0.226 56 S C 2.296 176.682 174.600 -0.357 0.000 1.044 56 S CA 2.393 60.409 58.200 -0.307 0.000 1.062 56 S CB -0.973 62.147 63.200 -0.133 0.000 0.931 56 S HN 0.653 nan 8.310 nan 0.000 0.440 57 E N 0.583 120.637 120.200 -0.243 0.000 2.106 57 E HA -0.147 4.201 4.350 -0.002 0.000 0.192 57 E C 1.648 178.101 176.600 -0.245 0.000 0.984 57 E CA 1.655 57.939 56.400 -0.193 0.000 0.806 57 E CB -1.326 28.308 29.700 -0.110 0.000 0.750 57 E HN 0.777 nan 8.360 nan 0.000 0.458 58 D N -0.020 120.204 120.400 -0.293 0.000 2.088 58 D HA -0.130 4.508 4.640 -0.002 0.000 0.191 58 D C 1.960 177.780 176.300 -0.801 0.000 0.992 58 D CA 1.927 55.750 54.000 -0.296 0.000 0.831 58 D CB -0.305 40.398 40.800 -0.161 0.000 0.973 58 D HN 0.254 nan 8.370 nan 0.000 0.447 59 V N 0.531 119.744 119.914 -1.168 0.000 2.407 59 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 59 V C 2.626 178.193 176.094 -0.879 0.000 1.055 59 V CA 1.186 62.489 62.300 -1.662 0.000 1.049 59 V CB -0.443 30.520 31.823 -1.434 0.000 0.662 59 V HN 0.298 nan 8.190 nan 0.000 0.455 60 L N 0.251 121.154 121.223 -0.535 0.000 2.291 60 L HA 0.023 4.361 4.340 -0.002 0.000 0.214 60 L C 2.506 179.319 176.870 -0.095 0.000 1.120 60 L CA 1.164 55.866 54.840 -0.230 0.000 0.799 60 L CB -0.829 41.111 42.059 -0.197 0.000 0.925 60 L HN 0.462 nan 8.230 nan 0.000 0.446 61 G N -0.650 108.072 108.800 -0.129 0.000 2.421 61 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 61 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 61 G C 1.032 176.062 174.900 0.218 0.000 1.143 61 G CA 0.027 45.148 45.100 0.035 0.000 0.784 61 G HN 0.279 nan 8.290 nan 0.000 0.541 62 W N 0.818 122.156 121.300 0.064 0.000 2.342 62 W HA 0.043 4.701 4.660 -0.002 0.000 0.297 62 W C 2.533 179.108 176.519 0.093 0.000 1.213 62 W CA 0.393 57.786 57.345 0.080 0.000 1.251 62 W CB -0.855 28.685 29.460 0.133 0.000 1.136 62 W HN 0.199 nan 8.180 nan 0.000 0.526 63 R N 0.283 120.944 120.500 0.269 0.000 2.148 63 R HA -0.089 4.249 4.340 -0.002 0.000 0.223 63 R C 2.219 178.602 176.300 0.137 0.000 1.088 63 R CA 1.469 57.643 56.100 0.123 0.000 0.985 63 R CB 0.063 30.456 30.300 0.156 0.000 0.880 63 R HN 0.007 nan 8.270 nan 0.000 0.451 64 E N -0.657 119.632 120.200 0.148 0.000 2.140 64 E HA 0.019 4.367 4.350 -0.002 0.000 0.191 64 E C 0.437 177.115 176.600 0.129 0.000 0.973 64 E CA 0.779 57.242 56.400 0.106 0.000 0.829 64 E CB 0.778 30.519 29.700 0.068 0.000 0.781 64 E HN 0.500 nan 8.360 nan 0.000 0.466 65 S N -1.601 114.190 115.700 0.153 0.000 2.550 65 S HA 0.403 4.872 4.470 -0.002 0.000 0.270 65 S C 0.021 174.633 174.600 0.020 0.000 1.145 65 S CA -0.672 57.594 58.200 0.110 0.000 0.852 65 S CB 1.066 64.294 63.200 0.048 0.000 1.119 65 S HN 0.070 nan 8.310 nan 0.000 0.465 66 F N 1.938 121.654 119.950 -0.389 0.000 2.259 66 F HA 0.097 4.622 4.527 -0.003 0.000 0.298 66 F C 1.645 177.119 175.800 -0.544 0.000 1.088 66 F CA 1.327 58.797 58.000 -0.883 0.000 1.358 66 F CB -0.650 37.737 39.000 -1.021 0.000 1.040 66 F HN 0.742 nan 8.300 nan 0.000 0.505 67 D N 0.621 120.832 120.400 -0.316 0.000 2.149 67 D HA -0.233 4.405 4.640 -0.002 0.000 0.194 67 D C 2.448 178.618 176.300 -0.216 0.000 1.001 67 D CA 1.692 55.534 54.000 -0.264 0.000 0.849 67 D CB -0.471 40.268 40.800 -0.101 0.000 0.939 67 D HN 0.322 nan 8.370 nan 0.000 0.449 68 L N -0.170 120.983 121.223 -0.118 0.000 2.109 68 L HA -0.113 4.225 4.340 -0.002 0.000 0.207 68 L C 2.378 179.234 176.870 -0.023 0.000 1.086 68 L CA 0.222 55.057 54.840 -0.008 0.000 0.760 68 L CB -0.228 41.886 42.059 0.092 0.000 0.910 68 L HN 0.067 nan 8.230 nan 0.000 0.437 69 L N -0.075 121.044 121.223 -0.173 0.000 2.017 69 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 69 L C 2.241 178.782 176.870 -0.548 0.000 1.073 69 L CA 1.835 56.382 54.840 -0.488 0.000 0.745 69 L CB -0.397 41.315 42.059 -0.579 0.000 0.894 69 L HN 0.109 nan 8.230 nan 0.000 0.432 70 L N -1.122 119.710 121.223 -0.651 0.000 2.275 70 L HA -0.108 4.230 4.340 -0.002 0.000 0.215 70 L C 2.150 178.868 176.870 -0.253 0.000 1.119 70 L CA 0.899 55.343 54.840 -0.659 0.000 0.790 70 L CB -0.426 40.966 42.059 -1.112 0.000 0.919 70 L HN 0.227 nan 8.230 nan 0.000 0.443 71 S N -1.455 114.145 115.700 -0.167 0.000 2.527 71 S HA -0.025 4.443 4.470 -0.002 0.000 0.222 71 S C 0.952 175.547 174.600 -0.008 0.000 0.985 71 S CA 0.148 58.326 58.200 -0.037 0.000 0.921 71 S CB 0.047 63.236 63.200 -0.018 0.000 0.772 71 S HN 0.341 nan 8.310 nan 0.000 0.529 72 S N 0.984 116.664 115.700 -0.032 0.000 2.489 72 S HA 0.249 4.717 4.470 -0.002 0.000 0.291 72 S C 1.083 175.689 174.600 0.010 0.000 1.151 72 S CA -0.645 57.585 58.200 0.051 0.000 1.082 72 S CB 1.247 64.568 63.200 0.201 0.000 1.019 72 S HN 0.087 nan 8.310 nan 0.000 0.492 73 K N 4.075 124.509 120.400 0.056 0.000 2.032 73 K HA -0.076 4.243 4.320 -0.002 0.000 0.209 73 K C 1.849 178.483 176.600 0.056 0.000 1.048 73 K CA 2.198 58.513 56.287 0.047 0.000 0.927 73 K CB -0.989 31.549 32.500 0.064 0.000 0.712 73 K HN 0.767 nan 8.250 nan 0.000 0.441 74 N N -0.017 118.769 118.700 0.143 0.000 2.142 74 N HA -0.039 4.699 4.740 -0.002 0.000 0.186 74 N C 1.946 177.480 175.510 0.040 0.000 1.023 74 N CA 1.466 54.649 53.050 0.220 0.000 0.852 74 N CB -0.934 37.810 38.487 0.428 0.000 0.998 74 N HN 0.441 nan 8.380 nan 0.000 0.424 75 G N 0.495 109.163 108.800 -0.221 0.000 2.459 75 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 75 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 75 G C 1.682 176.205 174.900 -0.628 0.000 1.183 75 G CA 0.880 45.274 45.100 -1.177 0.000 0.776 75 G HN 0.212 nan 8.290 nan 0.000 0.552 76 V N 1.391 121.107 119.914 -0.330 0.000 2.358 76 V HA -0.088 4.030 4.120 -0.002 0.000 0.246 76 V C 3.318 179.381 176.094 -0.052 0.000 1.047 76 V CA 2.036 64.234 62.300 -0.169 0.000 1.035 76 V CB -0.625 31.139 31.823 -0.098 0.000 0.658 76 V HN 0.491 nan 8.190 nan 0.000 0.452 77 A N -0.244 122.554 122.820 -0.037 0.000 1.902 77 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 77 A C 2.396 180.036 177.584 0.095 0.000 1.181 77 A CA 2.110 54.164 52.037 0.029 0.000 0.623 77 A CB -0.723 18.303 19.000 0.045 0.000 0.818 77 A HN 0.569 nan 8.150 nan 0.000 0.443 78 A N -1.265 121.601 122.820 0.077 0.000 1.873 78 A HA 0.019 4.337 4.320 -0.002 0.000 0.215 78 A C 2.027 179.741 177.584 0.216 0.000 1.186 78 A CA 1.556 53.721 52.037 0.214 0.000 0.616 78 A CB -0.750 18.453 19.000 0.337 0.000 0.823 78 A HN 0.569 nan 8.150 nan 0.000 0.442 79 F N 0.535 120.282 119.950 -0.338 0.000 2.126 79 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 79 F C 2.323 178.064 175.800 -0.098 0.000 1.096 79 F CA 1.983 59.657 58.000 -0.543 0.000 1.255 79 F CB -0.689 37.843 39.000 -0.780 0.000 0.997 79 F HN 0.527 nan 8.300 nan 0.000 0.479 80 H N 0.092 119.062 119.070 -0.166 0.000 2.289 80 H HA -0.177 4.377 4.556 -0.003 0.000 0.296 80 H C 2.166 177.430 175.328 -0.107 0.000 1.091 80 H CA 1.810 57.755 56.048 -0.172 0.000 1.274 80 H CB -0.438 29.279 29.762 -0.074 0.000 1.364 80 H HN 0.317 nan 8.280 nan 0.000 0.490 81 A N 0.718 123.628 122.820 0.149 0.000 1.908 81 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 81 A C 2.432 180.040 177.584 0.039 0.000 1.181 81 A CA 1.516 53.622 52.037 0.116 0.000 0.627 81 A CB -1.250 17.860 19.000 0.183 0.000 0.818 81 A HN 0.532 nan 8.150 nan 0.000 0.445 82 F N 0.652 120.595 119.950 -0.011 0.000 2.075 82 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 82 F C 1.904 177.594 175.800 -0.183 0.000 1.113 82 F CA 1.781 59.787 58.000 0.010 0.000 1.218 82 F CB -0.406 38.764 39.000 0.285 0.000 0.984 82 F HN 0.137 nan 8.300 nan 0.000 0.472 83 L N 0.286 121.219 121.223 -0.483 0.000 2.079 83 L HA -0.259 4.079 4.340 -0.002 0.000 0.210 83 L C 2.495 179.022 176.870 -0.571 0.000 1.081 83 L CA 1.578 56.031 54.840 -0.645 0.000 0.752 83 L CB -0.743 40.920 42.059 -0.659 0.000 0.896 83 L HN 0.169 nan 8.230 nan 0.000 0.433 84 K N -0.304 119.790 120.400 -0.509 0.000 2.063 84 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 84 K C 2.115 178.363 176.600 -0.586 0.000 1.048 84 K CA 2.027 58.055 56.287 -0.432 0.000 0.928 84 K CB -0.414 31.913 32.500 -0.288 0.000 0.713 84 K HN 0.491 nan 8.250 nan 0.000 0.442 85 T N -0.822 113.393 114.554 -0.566 0.000 2.881 85 T HA -0.139 4.209 4.350 -0.002 0.000 0.270 85 T C 1.422 175.599 174.700 -0.872 0.000 1.068 85 T CA 1.167 62.880 62.100 -0.645 0.000 1.131 85 T CB -0.084 68.546 68.868 -0.397 0.000 0.871 85 T HN 0.250 nan 8.240 nan 0.000 0.479 86 E N 0.148 119.873 120.200 -0.792 0.000 2.444 86 E HA 0.263 4.612 4.350 -0.002 0.000 0.191 86 E C -0.590 175.821 176.600 -0.315 0.000 1.041 86 E CA -0.529 55.542 56.400 -0.549 0.000 0.883 86 E CB -0.190 29.217 29.700 -0.487 0.000 1.024 86 E HN 0.562 nan 8.360 nan 0.000 0.470 87 F N 0.769 120.602 119.950 -0.195 0.000 3.004 87 F HA -0.263 4.263 4.527 -0.001 0.000 0.264 87 F C 0.810 176.527 175.800 -0.138 0.000 0.979 87 F CA 1.036 58.949 58.000 -0.145 0.000 0.896 87 F CB -2.541 36.398 39.000 -0.101 0.000 0.813 87 F HN 0.043 nan 8.300 nan 0.000 0.804 88 S N -1.789 113.850 115.700 -0.102 0.000 2.937 88 S HA 0.125 4.593 4.470 -0.002 0.000 0.252 88 S C 1.319 175.833 174.600 -0.144 0.000 1.022 88 S CA 0.002 58.148 58.200 -0.090 0.000 1.079 88 S CB 0.266 63.407 63.200 -0.098 0.000 1.035 88 S HN 0.504 nan 8.310 nan 0.000 0.594 89 E N 2.881 122.958 120.200 -0.204 0.000 2.409 89 E HA -0.218 4.130 4.350 -0.002 0.000 0.198 89 E C 1.463 178.026 176.600 -0.061 0.000 1.024 89 E CA 1.231 57.459 56.400 -0.287 0.000 0.861 89 E CB -0.331 29.033 29.700 -0.561 0.000 0.788 89 E HN 0.834 nan 8.360 nan 0.000 0.521 90 E N 1.549 121.773 120.200 0.041 0.000 2.204 90 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 90 E C 1.246 177.942 176.600 0.160 0.000 0.989 90 E CA 0.728 57.244 56.400 0.193 0.000 0.824 90 E CB -0.515 29.318 29.700 0.222 0.000 0.756 90 E HN 0.200 nan 8.360 nan 0.000 0.477 91 N N 0.896 119.650 118.700 0.089 0.000 2.120 91 N HA -0.117 4.621 4.740 -0.002 0.000 0.188 91 N C 1.899 177.498 175.510 0.148 0.000 1.024 91 N CA 0.967 54.092 53.050 0.124 0.000 0.852 91 N CB -0.316 38.227 38.487 0.093 0.000 1.003 91 N HN 0.196 nan 8.380 nan 0.000 0.424 92 L N 1.866 123.139 121.223 0.083 0.000 2.095 92 L HA 0.006 4.345 4.340 -0.002 0.000 0.204 92 L C 1.895 178.849 176.870 0.141 0.000 1.080 92 L CA 1.456 56.364 54.840 0.113 0.000 0.759 92 L CB -0.583 41.502 42.059 0.043 0.000 0.914 92 L HN 0.079 nan 8.230 nan 0.000 0.439 93 E N -1.017 119.269 120.200 0.144 0.000 2.097 93 E HA -0.311 4.037 4.350 -0.002 0.000 0.196 93 E C 2.038 178.484 176.600 -0.256 0.000 1.000 93 E CA 1.809 58.272 56.400 0.105 0.000 0.804 93 E CB -0.420 29.476 29.700 0.326 0.000 0.740 93 E HN 0.514 nan 8.360 nan 0.000 0.454 94 F N 0.051 119.584 119.950 -0.696 0.000 2.113 94 F HA -0.144 4.381 4.527 -0.002 0.000 0.297 94 F C 2.003 177.494 175.800 -0.516 0.000 1.103 94 F CA 1.274 58.557 58.000 -1.196 0.000 1.248 94 F CB -0.597 37.867 39.000 -0.893 0.000 0.999 94 F HN 0.059 nan 8.300 nan 0.000 0.475 95 W N 1.118 122.095 121.300 -0.537 0.000 2.335 95 W HA -0.206 4.452 4.660 -0.003 0.000 0.311 95 W C 2.065 178.336 176.519 -0.414 0.000 1.213 95 W CA 2.457 59.508 57.345 -0.490 0.000 1.274 95 W CB -0.403 28.927 29.460 -0.216 0.000 1.148 95 W HN 0.054 nan 8.180 nan 0.000 0.498 96 L N 0.038 121.254 121.223 -0.012 0.000 2.093 96 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 96 L C 2.701 179.426 176.870 -0.241 0.000 1.085 96 L CA 1.156 55.960 54.840 -0.059 0.000 0.755 96 L CB -1.355 40.743 42.059 0.064 0.000 0.904 96 L HN 0.071 nan 8.230 nan 0.000 0.435 97 A N -0.553 122.088 122.820 -0.298 0.000 1.908 97 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 97 A C 2.411 179.778 177.584 -0.362 0.000 1.181 97 A CA 2.015 53.886 52.037 -0.277 0.000 0.627 97 A CB -1.185 17.649 19.000 -0.277 0.000 0.818 97 A HN 0.543 nan 8.150 nan 0.000 0.445 98 C N -0.691 118.221 119.300 -0.647 0.000 2.429 98 C HA -0.058 4.400 4.460 -0.002 0.000 0.277 98 C C 2.684 177.459 174.990 -0.358 0.000 1.262 98 C CA 1.042 59.714 59.018 -0.576 0.000 1.733 98 C CB -1.063 26.168 27.740 -0.848 0.000 2.010 98 C HN 0.587 nan 8.230 nan 0.000 0.483 99 E N 0.906 120.782 120.200 -0.540 0.000 2.077 99 E HA -0.133 4.215 4.350 -0.002 0.000 0.193 99 E C 2.144 178.612 176.600 -0.221 0.000 0.989 99 E CA 1.081 57.207 56.400 -0.457 0.000 0.800 99 E CB -0.394 28.950 29.700 -0.593 0.000 0.746 99 E HN 0.638 nan 8.360 nan 0.000 0.452 100 E N 0.183 120.288 120.200 -0.158 0.000 2.107 100 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 100 E C 1.943 178.538 176.600 -0.009 0.000 0.982 100 E CA 0.253 56.612 56.400 -0.068 0.000 0.809 100 E CB -0.541 29.133 29.700 -0.043 0.000 0.756 100 E HN 0.249 nan 8.360 nan 0.000 0.459 101 F N 3.271 123.148 119.950 -0.123 0.000 2.091 101 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 101 F C 2.137 177.912 175.800 -0.041 0.000 1.103 101 F CA 2.144 60.111 58.000 -0.055 0.000 1.228 101 F CB -0.098 38.882 39.000 -0.034 0.000 0.984 101 F HN -0.045 nan 8.300 nan 0.000 0.477 102 K N 0.307 120.679 120.400 -0.046 0.000 2.515 102 K HA -0.110 4.209 4.320 -0.002 0.000 0.196 102 K C 1.400 177.888 176.600 -0.187 0.000 1.038 102 K CA 1.313 57.506 56.287 -0.156 0.000 0.967 102 K CB -0.390 32.095 32.500 -0.026 0.000 0.780 102 K HN 0.326 nan 8.250 nan 0.000 0.483 103 K N 0.781 121.082 120.400 -0.166 0.000 2.400 103 K HA 0.193 4.511 4.320 -0.002 0.000 0.194 103 K C 0.225 176.733 176.600 -0.153 0.000 1.033 103 K CA -0.018 56.189 56.287 -0.133 0.000 1.021 103 K CB 0.176 32.619 32.500 -0.096 0.000 0.808 103 K HN 0.142 nan 8.250 nan 0.000 0.505 104 I N 1.943 122.377 120.570 -0.227 0.000 2.496 104 I HA 0.008 4.177 4.170 -0.002 0.000 0.285 104 I C 1.314 177.311 176.117 -0.199 0.000 1.080 104 I CA 0.099 61.276 61.300 -0.206 0.000 1.404 104 I CB 0.829 38.674 38.000 -0.258 0.000 1.403 104 I HN 0.083 nan 8.210 nan 0.000 0.539 105 R N 2.889 123.313 120.500 -0.127 0.000 2.250 105 R HA 0.087 4.425 4.340 -0.002 0.000 0.194 105 R C 0.891 177.141 176.300 -0.082 0.000 0.927 105 R CA 0.103 56.141 56.100 -0.104 0.000 1.052 105 R CB 0.268 30.523 30.300 -0.075 0.000 1.055 105 R HN 0.663 nan 8.270 nan 0.000 0.537 106 S N 0.717 116.376 115.700 -0.068 0.000 2.549 106 S HA 0.227 4.695 4.470 -0.002 0.000 0.279 106 S C 1.287 175.861 174.600 -0.042 0.000 1.321 106 S CA 0.062 58.236 58.200 -0.044 0.000 1.054 106 S CB 1.590 64.773 63.200 -0.028 0.000 0.899 106 S HN 0.303 nan 8.310 nan 0.000 0.497 107 A N 4.076 126.880 122.820 -0.027 0.000 1.902 107 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 107 A C 2.384 179.975 177.584 0.012 0.000 1.181 107 A CA 2.117 54.146 52.037 -0.013 0.000 0.623 107 A CB -1.760 17.236 19.000 -0.007 0.000 0.818 107 A HN 1.125 nan 8.150 nan 0.000 0.443 108 T N -1.785 112.778 114.554 0.015 0.000 2.821 108 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 108 T C 1.759 176.489 174.700 0.050 0.000 1.046 108 T CA 1.427 63.547 62.100 0.033 0.000 1.139 108 T CB -0.273 68.610 68.868 0.024 0.000 0.871 108 T HN 0.515 nan 8.240 nan 0.000 0.454 109 K N 0.857 121.275 120.400 0.030 0.000 2.155 109 K HA 0.193 4.512 4.320 -0.002 0.000 0.203 109 K C 2.345 178.985 176.600 0.067 0.000 1.052 109 K CA 0.625 56.937 56.287 0.042 0.000 0.948 109 K CB -0.398 32.108 32.500 0.010 0.000 0.728 109 K HN 0.326 nan 8.250 nan 0.000 0.448 110 L N 0.935 122.169 121.223 0.019 0.000 1.989 110 L HA -0.224 4.114 4.340 -0.002 0.000 0.211 110 L C 2.654 179.672 176.870 0.248 0.000 1.071 110 L CA 1.381 56.241 54.840 0.034 0.000 0.749 110 L CB -0.608 41.404 42.059 -0.079 0.000 0.890 110 L HN 0.187 nan 8.230 nan 0.000 0.431 111 A N -0.049 122.878 122.820 0.178 0.000 1.883 111 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 111 A C 2.506 180.287 177.584 0.329 0.000 1.186 111 A CA 2.351 54.525 52.037 0.229 0.000 0.624 111 A CB -0.861 18.249 19.000 0.183 0.000 0.822 111 A HN 0.573 nan 8.150 nan 0.000 0.444 112 S N -0.357 115.489 115.700 0.243 0.000 2.356 112 S HA -0.210 4.258 4.470 -0.002 0.000 0.223 112 S C 2.024 176.781 174.600 0.261 0.000 1.032 112 S CA 1.494 59.827 58.200 0.222 0.000 1.005 112 S CB -0.416 62.864 63.200 0.133 0.000 0.867 112 S HN 0.471 nan 8.310 nan 0.000 0.449 113 R N 2.272 122.942 120.500 0.284 0.000 2.075 113 R HA 0.219 4.558 4.340 -0.002 0.000 0.232 113 R C 2.441 178.956 176.300 0.359 0.000 1.126 113 R CA 1.549 57.847 56.100 0.329 0.000 0.963 113 R CB -1.384 29.162 30.300 0.410 0.000 0.858 113 R HN 0.505 nan 8.270 nan 0.000 0.435 114 A N 0.069 123.156 122.820 0.446 0.000 1.908 114 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 114 A C 1.984 179.716 177.584 0.246 0.000 1.181 114 A CA 1.754 53.966 52.037 0.293 0.000 0.627 114 A CB -0.866 18.233 19.000 0.165 0.000 0.818 114 A HN 0.489 nan 8.150 nan 0.000 0.445 115 H N -0.527 118.672 119.070 0.214 0.000 2.389 115 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 115 H C 2.282 177.741 175.328 0.218 0.000 1.081 115 H CA 1.774 57.934 56.048 0.188 0.000 1.345 115 H CB -0.147 29.682 29.762 0.112 0.000 1.393 115 H HN 0.691 nan 8.280 nan 0.000 0.520 116 Q N 0.224 120.203 119.800 0.299 0.000 2.061 116 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 116 Q C 2.507 178.614 176.000 0.179 0.000 0.984 116 Q CA 1.367 57.288 55.803 0.196 0.000 0.846 116 Q CB 0.023 28.858 28.738 0.161 0.000 0.902 116 Q HN 0.452 nan 8.270 nan 0.000 0.421 117 I N -0.288 120.407 120.570 0.208 0.000 2.252 117 I HA -0.232 3.936 4.170 -0.002 0.000 0.245 117 I C 2.146 178.428 176.117 0.274 0.000 1.102 117 I CA 0.849 62.270 61.300 0.202 0.000 1.385 117 I CB -0.230 37.665 38.000 -0.174 0.000 1.064 117 I HN 0.156 nan 8.210 nan 0.000 0.414 118 F N 2.068 122.150 119.950 0.220 0.000 2.134 118 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 118 F C 2.367 178.224 175.800 0.094 0.000 1.097 118 F CA 1.816 59.938 58.000 0.202 0.000 1.264 118 F CB -0.135 38.960 39.000 0.157 0.000 1.001 118 F HN 0.022 nan 8.300 nan 0.000 0.479 119 E N -0.445 119.867 120.200 0.186 0.000 2.208 119 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 119 E C 1.976 178.507 176.600 -0.116 0.000 0.988 119 E CA 1.123 57.548 56.400 0.042 0.000 0.828 119 E CB -0.151 29.622 29.700 0.122 0.000 0.763 119 E HN 0.584 nan 8.360 nan 0.000 0.478 120 E N -0.709 119.389 120.200 -0.171 0.000 2.190 120 E HA -0.065 4.283 4.350 -0.002 0.000 0.191 120 E C 0.823 177.053 176.600 -0.617 0.000 0.978 120 E CA 0.699 56.829 56.400 -0.449 0.000 0.839 120 E CB 0.288 29.591 29.700 -0.661 0.000 0.787 120 E HN 0.168 nan 8.360 nan 0.000 0.473 121 F N -1.112 118.735 119.950 -0.171 0.000 2.784 121 F HA 0.236 4.761 4.527 -0.002 0.000 0.316 121 F C 1.586 177.135 175.800 -0.418 0.000 1.026 121 F CA -0.288 57.548 58.000 -0.273 0.000 1.188 121 F CB 0.592 39.413 39.000 -0.299 0.000 0.999 121 F HN 0.021 nan 8.300 nan 0.000 0.605 122 I N -0.326 120.052 120.570 -0.320 0.000 3.300 122 I HA 0.079 4.248 4.170 -0.002 0.000 0.279 122 I C 1.086 176.848 176.117 -0.592 0.000 1.172 122 I CA 0.245 61.262 61.300 -0.471 0.000 1.431 122 I CB -0.845 36.910 38.000 -0.407 0.000 1.240 122 I HN 0.115 nan 8.210 nan 0.000 0.453 123 C N 1.083 119.893 119.300 -0.817 0.000 2.657 123 C HA 0.425 4.884 4.460 -0.002 0.000 0.404 123 C C 1.398 176.242 174.990 -0.244 0.000 1.291 123 C CA -0.883 57.789 59.018 -0.575 0.000 2.218 123 C CB 0.440 27.897 27.740 -0.473 0.000 2.687 123 C HN 0.414 nan 8.230 nan 0.000 0.634 124 S N 2.449 118.076 115.700 -0.122 0.000 2.563 124 S HA 0.137 4.605 4.470 -0.002 0.000 0.294 124 S C 0.811 175.372 174.600 -0.065 0.000 1.279 124 S CA 0.755 58.918 58.200 -0.061 0.000 1.069 124 S CB -0.224 62.975 63.200 -0.002 0.000 0.828 124 S HN 1.023 nan 8.310 nan 0.000 0.497 125 E N -0.607 119.554 120.200 -0.065 0.000 3.286 125 E HA -0.225 4.123 4.350 -0.002 0.000 0.292 125 E C 0.251 176.802 176.600 -0.082 0.000 0.928 125 E CA 1.049 57.412 56.400 -0.061 0.000 0.982 125 E CB -2.589 27.087 29.700 -0.040 0.000 1.500 125 E HN 0.818 nan 8.360 nan 0.000 0.441 126 A N 1.519 124.267 122.820 -0.119 0.000 2.555 126 A HA 0.237 4.556 4.320 -0.002 0.000 0.233 126 A C -0.250 177.251 177.584 -0.138 0.000 1.060 126 A CA 0.024 51.970 52.037 -0.151 0.000 0.759 126 A CB 0.169 19.041 19.000 -0.213 0.000 0.995 126 A HN -0.023 nan 8.150 nan 0.000 0.506 127 P HA -0.096 nan 4.420 nan 0.000 0.220 127 P C 0.242 177.459 177.300 -0.139 0.000 1.148 127 P CA 1.418 64.438 63.100 -0.134 0.000 0.803 127 P CB 0.120 31.735 31.700 -0.141 0.000 0.782 128 K N 0.188 120.466 120.400 -0.204 0.000 3.167 128 K HA 0.166 4.484 4.320 -0.002 0.000 0.208 128 K C 0.095 176.682 176.600 -0.023 0.000 1.159 128 K CA -0.300 55.919 56.287 -0.114 0.000 1.018 128 K CB 0.469 32.853 32.500 -0.194 0.000 0.927 128 K HN 0.082 nan 8.250 nan 0.000 0.476 129 E N 2.252 122.408 120.200 -0.072 0.000 2.493 129 E HA -0.015 4.333 4.350 -0.002 0.000 0.255 129 E C 0.055 176.625 176.600 -0.049 0.000 0.999 129 E CA -0.288 56.062 56.400 -0.084 0.000 0.934 129 E CB 0.594 30.237 29.700 -0.094 0.000 0.940 129 E HN 0.141 nan 8.360 nan 0.000 0.473 130 V N 2.540 122.399 119.914 -0.091 0.000 3.036 130 V HA 0.237 4.356 4.120 -0.002 0.000 0.308 130 V C 0.236 176.285 176.094 -0.075 0.000 1.070 130 V CA -0.990 61.258 62.300 -0.086 0.000 1.056 130 V CB 1.485 33.194 31.823 -0.190 0.000 1.084 130 V HN 0.651 nan 8.190 nan 0.000 0.471 131 N N 3.043 121.723 118.700 -0.033 0.000 2.663 131 N HA 0.374 5.113 4.740 -0.002 0.000 0.250 131 N C -0.551 174.954 175.510 -0.008 0.000 1.129 131 N CA -0.353 52.688 53.050 -0.016 0.000 0.995 131 N CB -0.589 37.900 38.487 0.003 0.000 1.324 131 N HN 0.873 nan 8.380 nan 0.000 0.512 132 I N -1.319 119.239 120.570 -0.020 0.000 3.002 132 I HA 0.651 4.820 4.170 -0.002 0.000 0.310 132 I C -0.536 175.589 176.117 0.014 0.000 1.087 132 I CA -1.259 60.040 61.300 -0.001 0.000 1.017 132 I CB 1.851 39.840 38.000 -0.018 0.000 1.226 132 I HN 0.109 nan 8.210 nan 0.000 0.443 133 D N 1.381 121.800 120.400 0.032 0.000 2.354 133 D HA 0.069 4.707 4.640 -0.002 0.000 0.247 133 D C 1.008 177.351 176.300 0.072 0.000 1.138 133 D CA 0.000 54.035 54.000 0.057 0.000 0.958 133 D CB 0.512 41.348 40.800 0.060 0.000 1.144 133 D HN 0.743 nan 8.370 nan 0.000 0.458 134 H N -0.023 119.056 119.070 0.013 0.000 2.390 134 H HA -0.195 4.360 4.556 -0.003 0.000 0.298 134 H C 1.438 176.783 175.328 0.029 0.000 1.106 134 H CA 2.114 58.173 56.048 0.019 0.000 1.297 134 H CB 0.385 30.157 29.762 0.016 0.000 1.375 134 H HN 0.731 nan 8.280 nan 0.000 0.509 135 E N -0.343 119.868 120.200 0.019 0.000 2.047 135 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 135 E C 1.946 178.517 176.600 -0.048 0.000 0.987 135 E CA 1.593 57.980 56.400 -0.023 0.000 0.799 135 E CB 0.140 29.864 29.700 0.040 0.000 0.752 135 E HN 0.432 nan 8.360 nan 0.000 0.449 136 T N 0.889 115.437 114.554 -0.011 0.000 2.746 136 T HA -0.164 4.184 4.350 -0.002 0.000 0.267 136 T C 1.872 176.572 174.700 0.001 0.000 1.039 136 T CA 1.374 63.479 62.100 0.009 0.000 1.142 136 T CB -0.256 68.633 68.868 0.035 0.000 0.866 136 T HN 0.196 nan 8.240 nan 0.000 0.444 137 R N 0.937 121.417 120.500 -0.034 0.000 2.081 137 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 137 R C 2.175 178.470 176.300 -0.008 0.000 1.131 137 R CA 1.319 57.411 56.100 -0.014 0.000 0.960 137 R CB -0.053 30.215 30.300 -0.053 0.000 0.856 137 R HN 0.212 nan 8.270 nan 0.000 0.436 138 E N 0.867 120.964 120.200 -0.171 0.000 2.106 138 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 138 E C 1.951 178.503 176.600 -0.080 0.000 0.984 138 E CA 0.660 56.967 56.400 -0.155 0.000 0.806 138 E CB -0.350 29.182 29.700 -0.281 0.000 0.750 138 E HN 0.264 nan 8.360 nan 0.000 0.458 139 L N 1.136 122.321 121.223 -0.064 0.000 2.012 139 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 139 L C 2.149 178.979 176.870 -0.068 0.000 1.073 139 L CA 1.924 56.733 54.840 -0.052 0.000 0.748 139 L CB -0.846 41.195 42.059 -0.031 0.000 0.891 139 L HN 0.056 nan 8.230 nan 0.000 0.431 140 T N -0.753 113.785 114.554 -0.026 0.000 2.746 140 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 140 T C 2.011 176.616 174.700 -0.158 0.000 1.039 140 T CA 1.587 63.658 62.100 -0.048 0.000 1.142 140 T CB -0.311 68.646 68.868 0.148 0.000 0.866 140 T HN 0.327 nan 8.240 nan 0.000 0.444 141 R N 0.563 120.995 120.500 -0.113 0.000 2.105 141 R HA -0.124 4.214 4.340 -0.002 0.000 0.239 141 R C 2.750 178.860 176.300 -0.317 0.000 1.135 141 R CA 1.970 57.817 56.100 -0.421 0.000 0.967 141 R CB -0.433 29.747 30.300 -0.199 0.000 0.861 141 R HN 0.468 nan 8.270 nan 0.000 0.442 142 M N 0.068 119.556 119.600 -0.186 0.000 2.200 142 M HA -0.057 4.421 4.480 -0.002 0.000 0.265 142 M C 1.667 177.870 176.300 -0.162 0.000 1.066 142 M CA 1.950 57.163 55.300 -0.145 0.000 1.127 142 M CB -1.187 31.357 32.600 -0.093 0.000 1.379 142 M HN 0.196 nan 8.290 nan 0.000 0.420 143 N N 1.163 119.750 118.700 -0.189 0.000 2.205 143 N HA -0.049 4.690 4.740 -0.002 0.000 0.186 143 N C 1.616 176.982 175.510 -0.241 0.000 1.015 143 N CA 1.424 54.353 53.050 -0.202 0.000 0.862 143 N CB -0.609 37.733 38.487 -0.242 0.000 0.986 143 N HN 0.695 nan 8.380 nan 0.000 0.429 144 L N 1.046 122.067 121.223 -0.336 0.000 2.261 144 L HA -0.196 4.143 4.340 -0.002 0.000 0.216 144 L C 2.241 178.973 176.870 -0.231 0.000 1.114 144 L CA 0.998 55.603 54.840 -0.392 0.000 0.777 144 L CB -0.350 41.339 42.059 -0.616 0.000 0.910 144 L HN 0.284 nan 8.230 nan 0.000 0.440 145 Q N -0.312 119.395 119.800 -0.155 0.000 2.096 145 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 145 Q C 0.465 176.442 176.000 -0.039 0.000 0.982 145 Q CA 1.791 57.550 55.803 -0.074 0.000 0.850 145 Q CB -0.011 28.689 28.738 -0.064 0.000 0.901 145 Q HN 0.543 nan 8.270 nan 0.000 0.422 146 T N -2.295 112.228 114.554 -0.053 0.000 3.428 146 T HA 0.614 4.962 4.350 -0.002 0.000 0.301 146 T C -0.527 174.156 174.700 -0.029 0.000 1.323 146 T CA -0.488 61.596 62.100 -0.026 0.000 1.647 146 T CB 1.018 69.873 68.868 -0.022 0.000 0.871 146 T HN 0.200 nan 8.240 nan 0.000 0.627 147 A N 2.905 125.712 122.820 -0.020 0.000 2.553 147 A HA 0.495 4.813 4.320 -0.002 0.000 0.258 147 A C 1.063 178.682 177.584 0.058 0.000 1.069 147 A CA 0.177 52.225 52.037 0.018 0.000 0.767 147 A CB -0.490 18.565 19.000 0.092 0.000 0.997 147 A HN 1.001 nan 8.150 nan 0.000 0.512 148 T N -0.846 113.738 114.554 0.049 0.000 2.919 148 T HA 0.638 4.987 4.350 -0.002 0.000 0.282 148 T C 1.267 176.011 174.700 0.073 0.000 1.020 148 T CA -0.075 62.037 62.100 0.019 0.000 0.994 148 T CB 1.395 70.259 68.868 -0.007 0.000 1.180 148 T HN 1.190 nan 8.240 nan 0.000 0.566 149 A N 0.476 123.278 122.820 -0.030 0.000 2.076 149 A HA 0.031 4.350 4.320 -0.002 0.000 0.220 149 A C 2.151 179.833 177.584 0.163 0.000 1.160 149 A CA 1.852 53.871 52.037 -0.030 0.000 0.653 149 A CB -1.517 17.419 19.000 -0.107 0.000 0.801 149 A HN 1.089 nan 8.150 nan 0.000 0.455 150 T N -4.315 110.300 114.554 0.101 0.000 3.144 150 T HA 0.003 4.351 4.350 -0.002 0.000 0.249 150 T C 1.501 176.225 174.700 0.039 0.000 1.089 150 T CA 0.513 62.658 62.100 0.075 0.000 0.989 150 T CB -1.006 67.875 68.868 0.022 0.000 0.992 150 T HN 0.438 nan 8.240 nan 0.000 0.540 151 C N 1.076 120.396 119.300 0.034 0.000 2.391 151 C HA -0.079 4.380 4.460 -0.002 0.000 0.276 151 C C 1.516 176.193 174.990 -0.522 0.000 1.217 151 C CA 0.627 59.462 59.018 -0.305 0.000 1.766 151 C CB -1.584 25.871 27.740 -0.475 0.000 2.046 151 C HN 0.664 nan 8.230 nan 0.000 0.475 152 F N 0.594 120.530 119.950 -0.024 0.000 2.641 152 F HA 0.235 4.761 4.527 -0.003 0.000 0.302 152 F C 1.573 177.380 175.800 0.011 0.000 1.098 152 F CA 0.051 58.045 58.000 -0.009 0.000 1.318 152 F CB -0.438 38.490 39.000 -0.120 0.000 1.035 152 F HN 0.134 nan 8.300 nan 0.000 0.551 153 D N 0.986 121.457 120.400 0.118 0.000 2.104 153 D HA -0.191 4.447 4.640 -0.002 0.000 0.194 153 D C 2.402 178.765 176.300 0.105 0.000 0.994 153 D CA 1.602 55.651 54.000 0.082 0.000 0.830 153 D CB -0.314 40.515 40.800 0.048 0.000 0.959 153 D HN 0.244 nan 8.370 nan 0.000 0.452 154 A N 0.794 123.675 122.820 0.101 0.000 1.902 154 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 154 A C 2.283 179.961 177.584 0.157 0.000 1.181 154 A CA 2.256 54.355 52.037 0.103 0.000 0.623 154 A CB -0.747 18.294 19.000 0.069 0.000 0.818 154 A HN 0.239 nan 8.150 nan 0.000 0.443 155 A N -0.923 122.036 122.820 0.232 0.000 1.898 155 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 155 A C 2.188 180.044 177.584 0.454 0.000 1.181 155 A CA 1.745 53.974 52.037 0.320 0.000 0.620 155 A CB -0.632 18.625 19.000 0.430 0.000 0.819 155 A HN 0.640 nan 8.150 nan 0.000 0.442 156 Q N -0.587 119.444 119.800 0.384 0.000 2.112 156 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 156 Q C 2.027 178.176 176.000 0.248 0.000 0.987 156 Q CA 1.901 57.819 55.803 0.190 0.000 0.858 156 Q CB -0.538 28.138 28.738 -0.104 0.000 0.905 156 Q HN 0.607 nan 8.270 nan 0.000 0.420 157 G N 0.647 109.562 108.800 0.191 0.000 2.418 157 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.217 157 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.217 157 G C 1.386 176.393 174.900 0.177 0.000 1.158 157 G CA 0.634 45.840 45.100 0.176 0.000 0.771 157 G HN 0.164 nan 8.290 nan 0.000 0.545 158 K N 0.467 120.970 120.400 0.171 0.000 2.057 158 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 158 K C 2.645 179.348 176.600 0.172 0.000 1.049 158 K CA 1.458 57.832 56.287 0.145 0.000 0.931 158 K CB -1.119 31.453 32.500 0.120 0.000 0.714 158 K HN 0.259 nan 8.250 nan 0.000 0.440 159 T N 1.221 115.922 114.554 0.245 0.000 2.821 159 T HA -0.121 4.227 4.350 -0.002 0.000 0.267 159 T C 1.962 176.812 174.700 0.250 0.000 1.046 159 T CA 1.256 63.518 62.100 0.270 0.000 1.139 159 T CB -0.064 69.066 68.868 0.437 0.000 0.871 159 T HN 0.305 nan 8.240 nan 0.000 0.454 160 R N 0.801 121.472 120.500 0.285 0.000 2.083 160 R HA -0.137 4.201 4.340 -0.002 0.000 0.237 160 R C 2.301 178.723 176.300 0.204 0.000 1.137 160 R CA 1.947 58.187 56.100 0.234 0.000 0.951 160 R CB -0.626 29.829 30.300 0.258 0.000 0.851 160 R HN 0.300 nan 8.270 nan 0.000 0.434 161 T N 1.782 116.429 114.554 0.155 0.000 2.746 161 T HA -0.125 4.223 4.350 -0.002 0.000 0.267 161 T C 1.882 176.621 174.700 0.066 0.000 1.039 161 T CA 1.393 63.551 62.100 0.095 0.000 1.142 161 T CB -0.208 68.711 68.868 0.085 0.000 0.866 161 T HN 0.175 nan 8.240 nan 0.000 0.444 162 L N 0.236 121.510 121.223 0.086 0.000 2.013 162 L HA -0.182 4.156 4.340 -0.002 0.000 0.212 162 L C 2.755 179.661 176.870 0.060 0.000 1.073 162 L CA 1.629 56.510 54.840 0.070 0.000 0.753 162 L CB -0.511 41.597 42.059 0.083 0.000 0.890 162 L HN 0.347 nan 8.230 nan 0.000 0.432 163 M N -1.254 118.398 119.600 0.087 0.000 2.156 163 M HA -0.207 4.272 4.480 -0.002 0.000 0.264 163 M C 2.206 178.417 176.300 -0.148 0.000 1.067 163 M CA 1.601 56.956 55.300 0.092 0.000 1.131 163 M CB -0.438 32.332 32.600 0.282 0.000 1.368 163 M HN 0.213 nan 8.290 nan 0.000 0.416 164 E N 0.587 120.606 120.200 -0.303 0.000 2.072 164 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 164 E C 2.057 178.542 176.600 -0.192 0.000 0.985 164 E CA 1.209 57.273 56.400 -0.561 0.000 0.801 164 E CB 0.302 29.831 29.700 -0.286 0.000 0.750 164 E HN 0.206 nan 8.360 nan 0.000 0.452 165 K N 0.116 120.469 120.400 -0.078 0.000 2.155 165 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 165 K C 1.481 178.069 176.600 -0.020 0.000 1.052 165 K CA 1.423 57.692 56.287 -0.030 0.000 0.948 165 K CB -0.241 32.258 32.500 -0.002 0.000 0.728 165 K HN 0.355 nan 8.250 nan 0.000 0.448 166 D N -0.888 119.510 120.400 -0.003 0.000 3.094 166 D HA 0.070 4.709 4.640 -0.002 0.000 0.267 166 D C 2.040 178.386 176.300 0.078 0.000 1.542 166 D CA 1.374 55.393 54.000 0.033 0.000 1.157 166 D CB 0.121 40.947 40.800 0.044 0.000 1.098 166 D HN 0.309 nan 8.370 nan 0.000 0.340 167 S N 0.058 115.845 115.700 0.146 0.000 2.428 167 S HA -0.156 4.312 4.470 -0.002 0.000 0.230 167 S C 2.104 176.958 174.600 0.423 0.000 1.014 167 S CA 0.566 58.959 58.200 0.323 0.000 0.957 167 S CB -0.699 62.677 63.200 0.293 0.000 0.784 167 S HN 0.371 nan 8.310 nan 0.000 0.499 168 Y N 4.445 124.764 120.300 0.031 0.000 2.145 168 Y HA 0.063 4.611 4.550 -0.003 0.000 0.286 168 Y C -1.190 174.627 175.900 -0.139 0.000 1.145 168 Y CA 0.870 58.813 58.100 -0.262 0.000 1.148 168 Y CB -1.559 36.346 38.460 -0.925 0.000 0.981 168 Y HN 0.216 nan 8.280 nan 0.000 0.507 169 P HA -0.108 nan 4.420 nan 0.000 0.218 169 P C 1.273 178.434 177.300 -0.232 0.000 1.149 169 P CA 1.991 64.843 63.100 -0.413 0.000 0.817 169 P CB -0.052 31.501 31.700 -0.245 0.000 0.785 170 R N -1.540 118.917 120.500 -0.072 0.000 2.081 170 R HA -0.097 4.241 4.340 -0.002 0.000 0.235 170 R C 2.185 178.361 176.300 -0.206 0.000 1.131 170 R CA 1.102 57.203 56.100 0.000 0.000 0.960 170 R CB -1.240 29.203 30.300 0.237 0.000 0.856 170 R HN 0.142 nan 8.270 nan 0.000 0.436 171 F N 1.237 120.865 119.950 -0.538 0.000 2.091 171 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 171 F C 1.582 177.054 175.800 -0.547 0.000 1.103 171 F CA 1.574 59.008 58.000 -0.944 0.000 1.228 171 F CB -0.221 38.491 39.000 -0.481 0.000 0.984 171 F HN -0.072 nan 8.300 nan 0.000 0.477 172 L N -0.101 120.772 121.223 -0.582 0.000 2.362 172 L HA -0.138 4.201 4.340 -0.002 0.000 0.219 172 L C 2.003 178.695 176.870 -0.298 0.000 1.134 172 L CA 1.083 55.511 54.840 -0.686 0.000 0.807 172 L CB -0.546 41.152 42.059 -0.602 0.000 0.927 172 L HN 0.098 nan 8.230 nan 0.000 0.447 173 K N -0.154 120.093 120.400 -0.256 0.000 2.404 173 K HA 0.061 4.380 4.320 -0.002 0.000 0.194 173 K C 0.914 177.448 176.600 -0.110 0.000 1.023 173 K CA -0.045 56.164 56.287 -0.130 0.000 1.094 173 K CB 0.301 32.745 32.500 -0.094 0.000 0.841 173 K HN 0.274 nan 8.250 nan 0.000 0.523 174 S N 0.982 116.564 115.700 -0.195 0.000 2.576 174 S HA 0.122 4.591 4.470 -0.002 0.000 0.276 174 S C -1.986 172.573 174.600 -0.069 0.000 1.339 174 S CA -1.233 56.896 58.200 -0.118 0.000 1.039 174 S CB 1.093 64.179 63.200 -0.190 0.000 0.902 174 S HN -0.171 nan 8.310 nan 0.000 0.516 175 P HA -0.153 nan 4.420 nan 0.000 0.217 175 P C 1.600 178.882 177.300 -0.029 0.000 1.151 175 P CA 2.048 65.138 63.100 -0.017 0.000 0.849 175 P CB -0.245 31.461 31.700 0.010 0.000 0.787 176 A N -1.341 121.476 122.820 -0.006 0.000 1.883 176 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 176 A C 2.345 179.905 177.584 -0.040 0.000 1.186 176 A CA 1.769 53.815 52.037 0.015 0.000 0.624 176 A CB -1.919 17.133 19.000 0.087 0.000 0.822 176 A HN 0.190 nan 8.150 nan 0.000 0.444 177 Y N 0.475 120.636 120.300 -0.232 0.000 2.200 177 Y HA -0.120 4.428 4.550 -0.003 0.000 0.290 177 Y C 2.481 178.273 175.900 -0.181 0.000 1.137 177 Y CA 1.780 59.702 58.100 -0.297 0.000 1.163 177 Y CB -0.284 37.768 38.460 -0.680 0.000 0.988 177 Y HN 0.237 nan 8.280 nan 0.000 0.518 178 R N -0.058 120.293 120.500 -0.247 0.000 2.096 178 R HA -0.181 4.157 4.340 -0.002 0.000 0.235 178 R C 1.898 178.059 176.300 -0.232 0.000 1.127 178 R CA 1.661 57.620 56.100 -0.235 0.000 0.968 178 R CB -0.549 29.692 30.300 -0.098 0.000 0.861 178 R HN 0.441 nan 8.270 nan 0.000 0.440 179 D N 0.765 121.067 120.400 -0.163 0.000 2.117 179 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 179 D C 1.887 178.108 176.300 -0.131 0.000 0.982 179 D CA 0.998 54.932 54.000 -0.110 0.000 0.828 179 D CB -0.009 40.763 40.800 -0.047 0.000 0.967 179 D HN 0.100 nan 8.370 nan 0.000 0.464 180 L N -0.025 121.090 121.223 -0.181 0.000 2.083 180 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 180 L C 2.557 179.238 176.870 -0.315 0.000 1.083 180 L CA 1.220 55.969 54.840 -0.150 0.000 0.752 180 L CB -0.457 41.517 42.059 -0.141 0.000 0.899 180 L HN 0.139 nan 8.230 nan 0.000 0.433 181 A N -0.408 122.074 122.820 -0.564 0.000 1.968 181 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 181 A C 2.500 179.922 177.584 -0.270 0.000 1.169 181 A CA 1.304 53.026 52.037 -0.525 0.000 0.638 181 A CB -0.502 18.099 19.000 -0.666 0.000 0.812 181 A HN 0.390 nan 8.150 nan 0.000 0.446 182 A N -0.381 122.317 122.820 -0.203 0.000 1.902 182 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 182 A C 2.108 179.654 177.584 -0.062 0.000 1.181 182 A CA 1.738 53.708 52.037 -0.112 0.000 0.623 182 A CB -0.592 18.354 19.000 -0.090 0.000 0.818 182 A HN 0.628 nan 8.150 nan 0.000 0.443 183 Q N -0.775 119.009 119.800 -0.026 0.000 2.124 183 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 183 Q C 2.363 178.437 176.000 0.122 0.000 0.977 183 Q CA 1.401 57.240 55.803 0.059 0.000 0.850 183 Q CB -0.361 28.455 28.738 0.129 0.000 0.901 183 Q HN 0.699 nan 8.270 nan 0.000 0.429 184 A N 0.119 122.973 122.820 0.057 0.000 1.929 184 A HA -0.104 4.214 4.320 -0.002 0.000 0.216 184 A C 2.159 179.699 177.584 -0.074 0.000 1.176 184 A CA 1.348 53.354 52.037 -0.052 0.000 0.628 184 A CB -0.239 18.520 19.000 -0.401 0.000 0.816 184 A HN 0.218 nan 8.150 nan 0.000 0.444 185 S N -0.240 115.409 115.700 -0.084 0.000 2.481 185 S HA 0.125 4.594 4.470 -0.002 0.000 0.231 185 S C 2.043 176.622 174.600 -0.035 0.000 0.996 185 S CA 0.813 58.974 58.200 -0.066 0.000 0.942 185 S CB -0.150 63.007 63.200 -0.071 0.000 0.768 185 S HN 0.745 nan 8.310 nan 0.000 0.520 186 A N 1.401 124.210 122.820 -0.018 0.000 1.903 186 A HA 0.411 4.729 4.320 -0.002 0.000 0.213 186 A C 2.221 179.805 177.584 -0.001 0.000 1.185 186 A CA 1.046 53.079 52.037 -0.006 0.000 0.628 186 A CB -0.803 18.195 19.000 -0.003 0.000 0.830 186 A HN 0.471 nan 8.150 nan 0.000 0.446 187 A N -1.689 121.138 122.820 0.011 0.000 2.172 187 A HA 0.402 4.720 4.320 -0.002 0.000 0.216 187 A C 0.894 178.446 177.584 -0.054 0.000 1.154 187 A CA 1.392 53.423 52.037 -0.009 0.000 0.701 187 A CB -0.488 18.557 19.000 0.075 0.000 0.789 187 A HN 1.289 nan 8.150 nan 0.000 0.465 188 S N 0.000 115.674 115.700 -0.043 0.000 2.498 188 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 188 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 188 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517