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 1y8k_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 Q N 1.080 120.862 119.800 -0.030 0.000 2.495 2 Q HA 0.841 5.181 4.340 0.000 0.000 0.287 2 Q C -1.351 174.625 176.000 -0.041 0.000 1.078 2 Q CA -0.634 55.147 55.803 -0.037 0.000 0.793 2 Q CB 3.474 32.194 28.738 -0.030 0.000 1.459 2 Q HN 0.638 nan 8.270 nan 0.000 0.422 3 L N -1.339 119.854 121.223 -0.050 0.000 2.256 3 L HA 0.676 5.016 4.340 0.000 0.000 0.261 3 L C 0.439 177.284 176.870 -0.041 0.000 1.022 3 L CA -1.076 53.733 54.840 -0.051 0.000 0.828 3 L CB 1.190 43.205 42.059 -0.073 0.000 1.374 3 L HN 0.474 nan 8.230 nan 0.000 0.436 4 S N -0.184 115.494 115.700 -0.037 0.000 2.580 4 S HA 0.182 4.652 4.470 0.000 0.000 0.266 4 S C 1.273 175.855 174.600 -0.030 0.000 1.354 4 S CA 0.297 58.479 58.200 -0.029 0.000 1.008 4 S CB 0.965 64.150 63.200 -0.026 0.000 0.898 4 S HN 0.834 nan 8.310 nan 0.000 0.555 5 G N 1.011 109.797 108.800 -0.023 0.000 2.422 5 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 5 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 5 G C 1.188 176.076 174.900 -0.020 0.000 1.146 5 G CA 0.707 45.794 45.100 -0.021 0.000 0.769 5 G HN 0.831 nan 8.290 nan 0.000 0.547 6 E N -0.170 120.019 120.200 -0.019 0.000 2.358 6 E HA -0.001 4.349 4.350 0.000 0.000 0.195 6 E C 2.291 178.878 176.600 -0.022 0.000 1.010 6 E CA 0.240 56.631 56.400 -0.016 0.000 0.856 6 E CB 0.103 29.795 29.700 -0.013 0.000 0.795 6 E HN 0.562 nan 8.360 nan 0.000 0.504 7 E N 0.321 120.501 120.200 -0.033 0.000 2.051 7 E HA -0.112 4.238 4.350 0.000 0.000 0.189 7 E C 1.861 178.423 176.600 -0.062 0.000 0.979 7 E CA 0.631 57.002 56.400 -0.049 0.000 0.803 7 E CB 0.145 29.809 29.700 -0.061 0.000 0.761 7 E HN 0.084 nan 8.360 nan 0.000 0.451 8 K N 0.744 121.108 120.400 -0.061 0.000 2.032 8 K HA -0.161 4.159 4.320 0.000 0.000 0.209 8 K C 2.220 178.798 176.600 -0.037 0.000 1.048 8 K CA 1.155 57.401 56.287 -0.067 0.000 0.927 8 K CB -0.196 32.272 32.500 -0.054 0.000 0.712 8 K HN 0.034 nan 8.250 nan 0.000 0.441 9 A N 1.527 124.337 122.820 -0.017 0.000 1.892 9 A HA -0.204 4.116 4.320 0.000 0.000 0.218 9 A C 2.372 179.968 177.584 0.019 0.000 1.188 9 A CA 2.151 54.190 52.037 0.004 0.000 0.631 9 A CB -0.749 18.253 19.000 0.004 0.000 0.822 9 A HN 0.380 nan 8.150 nan 0.000 0.447 10 A N -0.881 121.945 122.820 0.011 0.000 1.898 10 A HA 0.069 4.389 4.320 0.000 0.000 0.216 10 A C 2.248 179.878 177.584 0.076 0.000 1.181 10 A CA 1.633 53.690 52.037 0.033 0.000 0.620 10 A CB -0.875 18.135 19.000 0.017 0.000 0.819 10 A HN 0.371 nan 8.150 nan 0.000 0.442 11 V N 0.298 120.225 119.914 0.022 0.000 2.261 11 V HA -0.257 3.863 4.120 0.000 0.000 0.246 11 V C 2.577 178.758 176.094 0.145 0.000 1.047 11 V CA 2.042 64.348 62.300 0.010 0.000 1.015 11 V CB -0.725 30.920 31.823 -0.296 0.000 0.642 11 V HN 0.574 nan 8.190 nan 0.000 0.446 12 L N -0.056 121.209 121.223 0.070 0.000 2.093 12 L HA -0.114 4.226 4.340 0.000 0.000 0.208 12 L C 2.706 179.688 176.870 0.188 0.000 1.085 12 L CA 1.407 56.325 54.840 0.130 0.000 0.755 12 L CB -0.843 41.270 42.059 0.088 0.000 0.904 12 L HN 0.366 nan 8.230 nan 0.000 0.435 13 A N 0.103 122.999 122.820 0.127 0.000 1.933 13 A HA -0.209 4.111 4.320 0.000 0.000 0.218 13 A C 2.212 179.850 177.584 0.090 0.000 1.175 13 A CA 1.537 53.634 52.037 0.100 0.000 0.628 13 A CB -0.534 18.504 19.000 0.063 0.000 0.814 13 A HN 0.331 nan 8.150 nan 0.000 0.444 14 L N -1.471 119.814 121.223 0.103 0.000 2.109 14 L HA -0.042 4.298 4.340 0.000 0.000 0.207 14 L C 2.174 179.046 176.870 0.003 0.000 1.086 14 L CA 1.499 56.320 54.840 -0.032 0.000 0.760 14 L CB -0.598 41.441 42.059 -0.035 0.000 0.910 14 L HN 0.659 nan 8.230 nan 0.000 0.437 15 W N 0.485 121.800 121.300 0.025 0.000 2.392 15 W HA -0.217 4.443 4.660 0.000 0.000 0.279 15 W C 1.698 178.256 176.519 0.065 0.000 1.225 15 W CA 1.470 58.841 57.345 0.043 0.000 1.233 15 W CB -0.011 29.470 29.460 0.035 0.000 1.122 15 W HN 0.298 nan 8.180 nan 0.000 0.561 16 D N 0.062 120.563 120.400 0.169 0.000 2.182 16 D HA -0.172 4.468 4.640 0.000 0.000 0.201 16 D C 1.675 177.987 176.300 0.021 0.000 0.986 16 D CA 1.531 55.598 54.000 0.111 0.000 0.847 16 D CB -0.161 40.703 40.800 0.106 0.000 0.942 16 D HN 0.263 nan 8.370 nan 0.000 0.467 17 K N -0.184 120.213 120.400 -0.006 0.000 2.404 17 K HA 0.127 4.447 4.320 0.000 0.000 0.194 17 K C 0.116 176.736 176.600 0.034 0.000 1.023 17 K CA -0.084 56.231 56.287 0.048 0.000 1.094 17 K CB 1.238 33.833 32.500 0.158 0.000 0.841 17 K HN -0.068 nan 8.250 nan 0.000 0.523 18 V N 3.024 122.810 119.914 -0.212 0.000 2.488 18 V HA 0.010 4.130 4.120 0.000 0.000 0.277 18 V C 0.173 176.074 176.094 -0.321 0.000 1.046 18 V CA -0.712 61.371 62.300 -0.361 0.000 0.986 18 V CB 0.789 32.008 31.823 -1.005 0.000 0.989 18 V HN 0.244 nan 8.190 nan 0.000 0.475 19 N N 4.284 122.851 118.700 -0.221 0.000 2.437 19 N HA 0.130 4.871 4.740 0.000 0.000 0.243 19 N C 1.039 176.448 175.510 -0.169 0.000 1.041 19 N CA -0.149 52.811 53.050 -0.150 0.000 0.940 19 N CB 1.070 39.494 38.487 -0.104 0.000 1.133 19 N HN 0.691 nan 8.380 nan 0.000 0.506 20 E N 2.087 122.220 120.200 -0.113 0.000 2.204 20 E HA -0.210 4.140 4.350 0.000 0.000 0.195 20 E C 0.792 177.378 176.600 -0.024 0.000 0.990 20 E CA 0.965 57.340 56.400 -0.043 0.000 0.821 20 E CB 0.358 30.115 29.700 0.094 0.000 0.750 20 E HN 0.711 nan 8.360 nan 0.000 0.477 21 E N 1.021 121.205 120.200 -0.026 0.000 2.028 21 E HA -0.173 4.177 4.350 0.000 0.000 0.190 21 E C 1.943 178.520 176.600 -0.039 0.000 0.984 21 E CA 0.898 57.286 56.400 -0.020 0.000 0.800 21 E CB 0.188 29.879 29.700 -0.015 0.000 0.758 21 E HN 0.249 nan 8.360 nan 0.000 0.448 22 E N -0.128 120.038 120.200 -0.057 0.000 2.047 22 E HA -0.152 4.198 4.350 0.000 0.000 0.191 22 E C 2.192 178.728 176.600 -0.106 0.000 0.987 22 E CA 1.194 57.566 56.400 -0.046 0.000 0.799 22 E CB 0.125 29.818 29.700 -0.012 0.000 0.752 22 E HN 0.120 nan 8.360 nan 0.000 0.449 23 V N 0.867 120.643 119.914 -0.230 0.000 2.379 23 V HA -0.132 3.989 4.120 0.000 0.000 0.245 23 V C 2.339 178.328 176.094 -0.175 0.000 1.044 23 V CA 1.890 63.983 62.300 -0.345 0.000 1.036 23 V CB -0.841 30.721 31.823 -0.435 0.000 0.664 23 V HN 0.393 nan 8.190 nan 0.000 0.453 24 G N 0.233 108.975 108.800 -0.097 0.000 2.421 24 G HA2 -0.155 3.806 3.960 0.000 0.000 0.216 24 G HA3 -0.155 3.806 3.960 0.000 0.000 0.216 24 G C 1.638 176.528 174.900 -0.017 0.000 1.171 24 G CA 0.948 46.032 45.100 -0.026 0.000 0.775 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.275 109.063 108.800 -0.021 0.000 2.422 25 G HA2 -0.150 3.811 3.960 0.000 0.000 0.218 25 G HA3 -0.150 3.811 3.960 0.000 0.000 0.218 25 G C 1.551 176.441 174.900 -0.015 0.000 1.146 25 G CA 1.187 46.281 45.100 -0.010 0.000 0.769 25 G HN 0.548 nan 8.290 nan 0.000 0.547 26 E N 0.379 120.563 120.200 -0.026 0.000 2.072 26 E HA 0.052 4.402 4.350 0.000 0.000 0.190 26 E C 2.746 179.329 176.600 -0.027 0.000 0.982 26 E CA 0.868 57.257 56.400 -0.017 0.000 0.803 26 E CB -0.216 29.492 29.700 0.015 0.000 0.755 26 E HN 0.307 nan 8.360 nan 0.000 0.453 27 A N 1.608 124.402 122.820 -0.044 0.000 1.877 27 A HA -0.164 4.156 4.320 0.000 0.000 0.216 27 A C 2.251 179.833 177.584 -0.004 0.000 1.186 27 A CA 1.101 53.117 52.037 -0.035 0.000 0.620 27 A CB -0.786 18.178 19.000 -0.060 0.000 0.822 27 A HN 0.418 nan 8.150 nan 0.000 0.443 28 L N -0.722 120.504 121.223 0.005 0.000 2.083 28 L HA -0.128 4.212 4.340 0.000 0.000 0.209 28 L C 2.603 179.451 176.870 -0.037 0.000 1.083 28 L CA 1.552 56.394 54.840 0.003 0.000 0.752 28 L CB -0.791 41.282 42.059 0.024 0.000 0.899 28 L HN 0.501 nan 8.230 nan 0.000 0.433 29 G N -0.474 108.308 108.800 -0.029 0.000 2.418 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 29 G C 1.630 176.502 174.900 -0.047 0.000 1.158 29 G CA 0.374 45.451 45.100 -0.037 0.000 0.771 29 G HN 0.333 nan 8.290 nan 0.000 0.545 30 R N -0.587 119.888 120.500 -0.042 0.000 2.148 30 R HA 0.098 4.438 4.340 0.000 0.000 0.223 30 R C 2.397 178.654 176.300 -0.072 0.000 1.088 30 R CA 0.657 56.721 56.100 -0.060 0.000 0.985 30 R CB -0.348 29.925 30.300 -0.045 0.000 0.880 30 R HN 0.375 nan 8.270 nan 0.000 0.451 31 L N 1.038 122.250 121.223 -0.019 0.000 2.005 31 L HA -0.120 4.220 4.340 0.000 0.000 0.207 31 L C 1.887 178.733 176.870 -0.039 0.000 1.072 31 L CA 1.678 56.544 54.840 0.043 0.000 0.744 31 L CB -0.293 41.814 42.059 0.079 0.000 0.895 31 L HN 0.097 nan 8.230 nan 0.000 0.433 32 L N -1.532 119.650 121.223 -0.068 0.000 2.131 32 L HA -0.178 4.162 4.340 0.000 0.000 0.210 32 L C 2.332 179.139 176.870 -0.105 0.000 1.092 32 L CA 0.805 55.597 54.840 -0.080 0.000 0.759 32 L CB -0.616 41.397 42.059 -0.076 0.000 0.903 32 L HN 0.168 nan 8.230 nan 0.000 0.435 33 V N -1.153 118.690 119.914 -0.119 0.000 2.446 33 V HA -0.134 3.987 4.120 0.000 0.000 0.244 33 V C 2.254 178.220 176.094 -0.213 0.000 1.039 33 V CA 1.001 63.224 62.300 -0.129 0.000 1.045 33 V CB 0.357 32.120 31.823 -0.100 0.000 0.681 33 V HN 0.163 nan 8.190 nan 0.000 0.459 34 V N -1.514 118.196 119.914 -0.340 0.000 2.591 34 V HA -0.059 4.061 4.120 0.000 0.000 0.249 34 V C 0.662 176.231 176.094 -0.874 0.000 1.053 34 V CA 1.139 63.076 62.300 -0.604 0.000 1.068 34 V CB -0.494 30.853 31.823 -0.792 0.000 0.689 34 V HN 0.588 nan 8.190 nan 0.000 0.462 35 Y N 0.653 120.719 120.300 -0.390 0.000 2.837 35 Y HA 0.379 4.930 4.550 0.000 0.000 0.356 35 Y C -1.476 173.879 175.900 -0.907 0.000 1.035 35 Y CA -3.261 54.264 58.100 -0.959 0.000 1.165 35 Y CB 0.337 38.169 38.460 -1.046 0.000 1.147 35 Y HN 0.103 nan 8.280 nan 0.000 0.628 36 P HA -0.234 nan 4.420 nan 0.000 0.217 36 P C 1.182 178.491 177.300 0.015 0.000 1.148 36 P CA 1.969 65.002 63.100 -0.112 0.000 0.834 36 P CB -0.014 31.701 31.700 0.026 0.000 0.783 37 W N 1.293 122.700 121.300 0.179 0.000 2.468 37 W HA -0.072 4.588 4.660 0.000 0.000 0.262 37 W C 1.629 178.312 176.519 0.273 0.000 1.241 37 W CA 1.594 59.047 57.345 0.180 0.000 1.232 37 W CB -2.479 27.077 29.460 0.160 0.000 1.124 37 W HN -0.018 nan 8.180 nan 0.000 0.597 38 T N -1.901 112.660 114.554 0.012 0.000 3.085 38 T HA -0.084 4.266 4.350 0.000 0.000 0.263 38 T C 1.504 176.490 174.700 0.476 0.000 1.127 38 T CA 1.228 63.514 62.100 0.311 0.000 1.103 38 T CB -0.427 68.505 68.868 0.107 0.000 0.921 38 T HN 0.455 nan 8.240 nan 0.000 0.510 39 Q N 0.664 120.635 119.800 0.285 0.000 2.224 39 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 39 Q C 2.434 178.596 176.000 0.270 0.000 0.970 39 Q CA 0.933 56.903 55.803 0.279 0.000 0.865 39 Q CB -0.256 28.569 28.738 0.145 0.000 0.922 39 Q HN 0.540 nan 8.270 nan 0.000 0.445 40 R N 0.263 120.882 120.500 0.199 0.000 2.139 40 R HA -0.173 4.167 4.340 0.000 0.000 0.243 40 R C 1.129 177.316 176.300 -0.188 0.000 1.145 40 R CA 1.360 57.446 56.100 -0.023 0.000 0.976 40 R CB -0.057 30.161 30.300 -0.136 0.000 0.866 40 R HN 0.191 nan 8.270 nan 0.000 0.449 41 F N -1.489 118.412 119.950 -0.082 0.000 2.789 41 F HA 0.120 4.647 4.527 0.000 0.000 0.300 41 F C 0.451 175.758 175.800 -0.822 0.000 1.132 41 F CA 0.293 58.030 58.000 -0.439 0.000 1.404 41 F CB 0.401 39.039 39.000 -0.603 0.000 1.114 41 F HN -0.064 nan 8.300 nan 0.000 0.584 42 F N -1.002 118.884 119.950 -0.107 0.000 2.805 42 F HA 0.229 4.756 4.527 0.000 0.000 0.317 42 F C 1.174 176.821 175.800 -0.256 0.000 1.146 42 F CA -0.704 57.038 58.000 -0.431 0.000 1.265 42 F CB -0.395 38.268 39.000 -0.562 0.000 0.992 42 F HN -0.173 nan 8.300 nan 0.000 0.511 43 D N 0.389 120.777 120.400 -0.020 0.000 2.221 43 D HA -0.173 4.467 4.640 0.000 0.000 0.204 43 D C 2.320 178.659 176.300 0.066 0.000 0.982 43 D CA 1.837 55.857 54.000 0.033 0.000 0.857 43 D CB -0.060 40.740 40.800 -0.001 0.000 0.934 43 D HN 0.335 nan 8.370 nan 0.000 0.475 44 S N -0.150 115.572 115.700 0.036 0.000 2.447 44 S HA -0.125 4.345 4.470 0.000 0.000 0.233 44 S C 1.830 176.622 174.600 0.321 0.000 1.006 44 S CA 0.353 58.630 58.200 0.129 0.000 0.957 44 S CB -0.458 62.802 63.200 0.099 0.000 0.773 44 S HN 0.053 nan 8.310 nan 0.000 0.507 45 F N 2.766 122.776 119.950 0.099 0.000 2.325 45 F HA 0.380 4.907 4.527 0.000 0.000 0.299 45 F C 1.949 177.788 175.800 0.065 0.000 1.090 45 F CA -0.042 58.013 58.000 0.092 0.000 1.392 45 F CB -1.072 38.002 39.000 0.125 0.000 1.053 45 F HN 0.556 nan 8.300 nan 0.000 0.521 46 G N -0.424 108.529 108.800 0.255 0.000 2.297 46 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 46 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 46 G C -1.268 173.706 174.900 0.122 0.000 1.267 46 G CA -0.554 44.636 45.100 0.150 0.000 1.127 46 G HN 0.048 nan 8.290 nan 0.000 0.498 47 D N 0.801 121.253 120.400 0.087 0.000 2.382 47 D HA 0.404 5.044 4.640 0.000 0.000 0.259 47 D C 1.172 177.515 176.300 0.071 0.000 1.224 47 D CA 0.279 54.319 54.000 0.067 0.000 0.894 47 D CB 0.261 41.089 40.800 0.047 0.000 1.127 47 D HN 0.461 nan 8.370 nan 0.000 0.487 48 L N 2.922 124.186 121.223 0.069 0.000 3.267 48 L HA 0.117 4.457 4.340 0.000 0.000 0.289 48 L C 1.807 178.702 176.870 0.042 0.000 1.260 48 L CA -0.278 54.599 54.840 0.061 0.000 1.034 48 L CB 0.279 42.387 42.059 0.082 0.000 1.413 48 L HN 0.238 nan 8.230 nan 0.000 0.594 49 S N 1.254 116.977 115.700 0.037 0.000 2.353 49 S HA -0.130 4.340 4.470 0.000 0.000 0.222 49 S C 0.700 175.311 174.600 0.018 0.000 1.035 49 S CA 1.779 59.996 58.200 0.028 0.000 1.025 49 S CB -0.373 62.842 63.200 0.026 0.000 0.902 49 S HN 0.747 nan 8.310 nan 0.000 0.440 50 N N 0.130 118.838 118.700 0.013 0.000 2.381 50 N HA 0.387 5.127 4.740 0.000 0.000 0.294 50 N C -2.485 173.023 175.510 -0.003 0.000 1.216 50 N CA -2.108 50.944 53.050 0.003 0.000 0.803 50 N CB 0.827 39.315 38.487 0.002 0.000 1.372 50 N HN -0.203 nan 8.380 nan 0.000 0.500 51 P HA -0.124 nan 4.420 nan 0.000 0.218 51 P C 1.184 178.476 177.300 -0.015 0.000 1.148 51 P CA 1.598 64.686 63.100 -0.020 0.000 0.822 51 P CB -0.170 31.513 31.700 -0.028 0.000 0.784 52 G N 0.699 109.493 108.800 -0.010 0.000 2.421 52 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 52 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 52 G C 1.847 176.745 174.900 -0.004 0.000 1.171 52 G CA 1.079 46.174 45.100 -0.009 0.000 0.775 52 G HN 0.373 nan 8.290 nan 0.000 0.543 53 A N -0.068 122.753 122.820 0.002 0.000 1.930 53 A HA 0.164 4.484 4.320 0.000 0.000 0.217 53 A C 2.590 180.182 177.584 0.013 0.000 1.175 53 A CA 1.701 53.744 52.037 0.010 0.000 0.627 53 A CB -0.452 18.559 19.000 0.018 0.000 0.815 53 A HN 0.245 nan 8.150 nan 0.000 0.443 54 V N 0.031 119.951 119.914 0.010 0.000 2.270 54 V HA -0.250 3.870 4.120 0.000 0.000 0.245 54 V C 2.614 178.708 176.094 0.001 0.000 1.043 54 V CA 1.934 64.241 62.300 0.011 0.000 1.014 54 V CB -0.675 31.147 31.823 -0.002 0.000 0.645 54 V HN 0.493 nan 8.190 nan 0.000 0.447 55 M N 0.654 120.249 119.600 -0.009 0.000 2.279 55 M HA -0.024 4.456 4.480 0.000 0.000 0.264 55 M C 2.051 178.344 176.300 -0.013 0.000 1.062 55 M CA 1.794 57.086 55.300 -0.014 0.000 1.099 55 M CB -1.594 30.994 32.600 -0.019 0.000 1.394 55 M HN 0.452 nan 8.290 nan 0.000 0.426 56 G N -0.101 108.693 108.800 -0.010 0.000 3.042 56 G HA2 -0.065 3.895 3.960 0.000 0.000 0.212 56 G HA3 -0.065 3.895 3.960 0.000 0.000 0.212 56 G C 0.614 175.507 174.900 -0.012 0.000 1.166 56 G CA -0.267 44.826 45.100 -0.011 0.000 0.767 56 G HN 0.376 nan 8.290 nan 0.000 0.546 57 N N 1.158 119.854 118.700 -0.007 0.000 2.475 57 N HA 0.130 4.870 4.740 0.000 0.000 0.267 57 N C -1.581 173.905 175.510 -0.041 0.000 1.169 57 N CA -1.367 51.676 53.050 -0.012 0.000 0.947 57 N CB 2.152 40.649 38.487 0.016 0.000 1.061 57 N HN -0.112 nan 8.380 nan 0.000 0.466 58 P HA -0.064 nan 4.420 nan 0.000 0.217 58 P C 1.042 178.258 177.300 -0.140 0.000 1.151 58 P CA 1.143 64.196 63.100 -0.077 0.000 0.828 58 P CB 0.396 32.056 31.700 -0.066 0.000 0.788 59 K N -0.320 119.935 120.400 -0.243 0.000 2.057 59 K HA -0.062 4.258 4.320 0.000 0.000 0.207 59 K C 2.036 178.348 176.600 -0.480 0.000 1.049 59 K CA 1.130 57.084 56.287 -0.554 0.000 0.931 59 K CB -1.313 30.603 32.500 -0.972 0.000 0.714 59 K HN 0.095 nan 8.250 nan 0.000 0.440 60 V N 1.754 121.549 119.914 -0.198 0.000 2.295 60 V HA -0.262 3.858 4.120 0.000 0.000 0.246 60 V C 2.561 178.670 176.094 0.025 0.000 1.049 60 V CA 1.892 64.205 62.300 0.022 0.000 1.024 60 V CB -0.416 31.429 31.823 0.038 0.000 0.648 60 V HN 0.325 nan 8.190 nan 0.000 0.447 61 K N 0.281 120.669 120.400 -0.020 0.000 2.026 61 K HA -0.136 4.184 4.320 0.000 0.000 0.208 61 K C 2.178 178.778 176.600 0.001 0.000 1.048 61 K CA 1.616 57.897 56.287 -0.010 0.000 0.929 61 K CB -0.508 31.977 32.500 -0.024 0.000 0.713 61 K HN 0.402 nan 8.250 nan 0.000 0.439 62 A N -0.074 122.734 122.820 -0.021 0.000 1.902 62 A HA -0.223 4.097 4.320 0.000 0.000 0.217 62 A C 2.050 179.673 177.584 0.066 0.000 1.181 62 A CA 2.064 54.100 52.037 -0.001 0.000 0.623 62 A CB -0.961 18.016 19.000 -0.038 0.000 0.818 62 A HN 0.597 nan 8.150 nan 0.000 0.443 63 H N -0.473 118.606 119.070 0.016 0.000 2.389 63 H HA 0.037 4.593 4.556 0.000 0.000 0.299 63 H C 2.137 177.559 175.328 0.156 0.000 1.081 63 H CA 1.594 57.733 56.048 0.152 0.000 1.345 63 H CB -0.521 29.452 29.762 0.351 0.000 1.393 63 H HN 0.341 nan 8.280 nan 0.000 0.520 64 G N 0.527 109.370 108.800 0.071 0.000 2.442 64 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 64 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 64 G C 1.708 176.618 174.900 0.016 0.000 1.141 64 G CA 0.796 45.910 45.100 0.023 0.000 0.763 64 G HN 0.427 nan 8.290 nan 0.000 0.554 65 K N 0.344 120.757 120.400 0.023 0.000 2.057 65 K HA -0.119 4.201 4.320 0.000 0.000 0.207 65 K C 2.503 179.152 176.600 0.082 0.000 1.049 65 K CA 1.129 57.446 56.287 0.049 0.000 0.931 65 K CB -0.050 32.469 32.500 0.031 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 K N 0.553 120.966 120.400 0.022 0.000 2.026 66 K HA -0.108 4.212 4.320 0.000 0.000 0.208 66 K C 2.207 178.860 176.600 0.088 0.000 1.048 66 K CA 1.120 57.429 56.287 0.037 0.000 0.929 66 K CB -0.719 31.772 32.500 -0.015 0.000 0.713 66 K HN 0.054 nan 8.250 nan 0.000 0.439 67 V N 2.192 122.102 119.914 -0.006 0.000 2.287 67 V HA -0.218 3.902 4.120 0.000 0.000 0.248 67 V C 2.484 178.777 176.094 0.332 0.000 1.053 67 V CA 1.367 63.743 62.300 0.127 0.000 1.027 67 V CB -0.435 31.458 31.823 0.117 0.000 0.646 67 V HN 0.221 nan 8.190 nan 0.000 0.447 68 L N -0.388 121.018 121.223 0.307 0.000 2.131 68 L HA -0.189 4.151 4.340 0.000 0.000 0.210 68 L C 2.481 179.636 176.870 0.475 0.000 1.092 68 L CA 2.075 57.159 54.840 0.406 0.000 0.759 68 L CB -1.334 40.865 42.059 0.235 0.000 0.903 68 L HN 0.556 nan 8.230 nan 0.000 0.435 69 H N -1.019 118.215 119.070 0.272 0.000 2.423 69 H HA -0.102 4.454 4.556 0.000 0.000 0.297 69 H C 2.178 177.634 175.328 0.214 0.000 1.075 69 H CA 1.511 57.707 56.048 0.247 0.000 1.342 69 H CB 0.619 30.471 29.762 0.151 0.000 1.395 69 H HN 0.222 nan 8.280 nan 0.000 0.530 70 S N -0.052 115.786 115.700 0.230 0.000 2.368 70 S HA -0.101 4.369 4.470 0.000 0.000 0.224 70 S C 1.877 176.532 174.600 0.093 0.000 1.029 70 S CA 0.842 59.101 58.200 0.098 0.000 0.988 70 S CB -0.362 62.906 63.200 0.114 0.000 0.838 70 S HN 0.312 nan 8.310 nan 0.000 0.462 71 F N 1.813 121.848 119.950 0.142 0.000 2.216 71 F HA -0.019 4.508 4.527 0.000 0.000 0.300 71 F C 2.481 178.129 175.800 -0.252 0.000 1.085 71 F CA 0.934 58.960 58.000 0.042 0.000 1.326 71 F CB -0.818 38.229 39.000 0.078 0.000 1.027 71 F HN 0.293 nan 8.300 nan 0.000 0.497 72 G N -0.553 108.229 108.800 -0.031 0.000 2.422 72 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 72 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 72 G C 1.618 176.349 174.900 -0.282 0.000 1.146 72 G CA 0.616 45.512 45.100 -0.340 0.000 0.769 72 G HN 0.218 nan 8.290 nan 0.000 0.547 73 E N 0.820 120.935 120.200 -0.141 0.000 2.106 73 E HA -0.070 4.280 4.350 0.000 0.000 0.192 73 E C 2.741 179.350 176.600 0.015 0.000 0.984 73 E CA 0.978 57.361 56.400 -0.029 0.000 0.806 73 E CB -0.769 28.833 29.700 -0.163 0.000 0.750 73 E HN 0.360 nan 8.360 nan 0.000 0.458 74 G N 1.420 110.209 108.800 -0.019 0.000 2.453 74 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 74 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 74 G C 1.836 176.678 174.900 -0.096 0.000 1.201 74 G CA 1.091 46.255 45.100 0.108 0.000 0.784 74 G HN 0.195 nan 8.290 nan 0.000 0.545 75 V N 0.573 120.278 119.914 -0.349 0.000 2.453 75 V HA -0.215 3.905 4.120 0.000 0.000 0.252 75 V C 2.101 177.888 176.094 -0.512 0.000 1.068 75 V CA 2.126 64.097 62.300 -0.548 0.000 1.070 75 V CB -0.727 30.475 31.823 -1.035 0.000 0.664 75 V HN 0.579 nan 8.190 nan 0.000 0.461 76 H N -1.885 116.993 119.070 -0.320 0.000 2.529 76 H HA 0.207 4.764 4.556 0.000 0.000 0.277 76 H C 0.522 175.462 175.328 -0.646 0.000 1.004 76 H CA 0.176 55.971 56.048 -0.422 0.000 1.167 76 H CB 0.200 29.692 29.762 -0.449 0.000 1.445 76 H HN 0.459 nan 8.280 nan 0.000 0.554 77 H N 0.096 119.145 119.070 -0.034 0.000 3.074 77 H HA 0.030 4.586 4.556 0.000 0.000 0.227 77 H C 0.746 176.050 175.328 -0.040 0.000 1.365 77 H CA -0.160 55.867 56.048 -0.037 0.000 1.078 77 H CB 0.518 30.245 29.762 -0.059 0.000 2.347 77 H HN 0.203 nan 8.280 nan 0.000 0.567 78 L N 0.547 121.775 121.223 0.008 0.000 2.189 78 L HA -0.150 4.190 4.340 0.000 0.000 0.214 78 L C 1.071 177.944 176.870 0.005 0.000 1.097 78 L CA 1.731 56.564 54.840 -0.012 0.000 0.764 78 L CB -0.730 41.290 42.059 -0.064 0.000 0.900 78 L HN 0.310 nan 8.230 nan 0.000 0.436 79 D N -1.559 118.850 120.400 0.016 0.000 2.347 79 D HA -0.065 4.575 4.640 0.000 0.000 0.213 79 D C 1.254 177.563 176.300 0.014 0.000 0.985 79 D CA 0.514 54.519 54.000 0.009 0.000 0.879 79 D CB 0.020 40.825 40.800 0.007 0.000 0.919 79 D HN 0.325 nan 8.370 nan 0.000 0.526 80 N N 0.583 119.304 118.700 0.035 0.000 2.644 80 N HA 0.050 4.790 4.740 0.000 0.000 0.313 80 N C 0.359 175.880 175.510 0.018 0.000 1.863 80 N CA -0.178 52.877 53.050 0.008 0.000 0.918 80 N CB 0.217 38.696 38.487 -0.014 0.000 1.320 80 N HN -0.117 nan 8.380 nan 0.000 0.490 81 L N 1.299 122.553 121.223 0.052 0.000 2.027 81 L HA -0.049 4.291 4.340 0.000 0.000 0.206 81 L C 2.281 179.244 176.870 0.155 0.000 1.074 81 L CA 1.649 56.575 54.840 0.143 0.000 0.745 81 L CB -0.475 41.631 42.059 0.078 0.000 0.898 81 L HN 0.310 nan 8.230 nan 0.000 0.433 82 K N -0.855 119.562 120.400 0.027 0.000 2.063 82 K HA -0.136 4.184 4.320 0.000 0.000 0.208 82 K C 1.988 178.571 176.600 -0.028 0.000 1.048 82 K CA 1.478 57.745 56.287 -0.032 0.000 0.928 82 K CB -0.690 31.714 32.500 -0.159 0.000 0.713 82 K HN 0.458 nan 8.250 nan 0.000 0.442 83 G N 0.693 109.460 108.800 -0.056 0.000 2.421 83 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 83 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 83 G C 1.471 176.287 174.900 -0.140 0.000 1.143 83 G CA 0.873 45.921 45.100 -0.087 0.000 0.784 83 G HN 0.210 nan 8.290 nan 0.000 0.541 84 T N 0.637 115.077 114.554 -0.189 0.000 2.915 84 T HA 0.003 4.353 4.350 0.000 0.000 0.269 84 T C 1.392 175.740 174.700 -0.587 0.000 1.071 84 T CA 0.668 62.517 62.100 -0.418 0.000 1.132 84 T CB -0.222 68.344 68.868 -0.504 0.000 0.878 84 T HN 0.280 nan 8.240 nan 0.000 0.479 85 F N 0.324 120.191 119.950 -0.139 0.000 2.653 85 F HA 0.536 5.063 4.527 0.000 0.000 0.304 85 F C 1.976 177.712 175.800 -0.106 0.000 1.092 85 F CA -0.656 57.257 58.000 -0.145 0.000 1.279 85 F CB -0.307 38.573 39.000 -0.199 0.000 1.044 85 F HN 0.049 nan 8.300 nan 0.000 0.564 86 A N 0.774 123.607 122.820 0.021 0.000 1.873 86 A HA -0.203 4.117 4.320 0.000 0.000 0.218 86 A C 2.501 180.093 177.584 0.013 0.000 1.193 86 A CA 2.252 54.304 52.037 0.026 0.000 0.629 86 A CB -1.125 17.875 19.000 -0.001 0.000 0.826 86 A HN 0.331 nan 8.150 nan 0.000 0.447 87 A N -0.595 122.216 122.820 -0.016 0.000 1.877 87 A HA -0.033 4.287 4.320 0.000 0.000 0.216 87 A C 2.182 179.777 177.584 0.020 0.000 1.186 87 A CA 1.553 53.584 52.037 -0.011 0.000 0.620 87 A CB -0.615 18.368 19.000 -0.029 0.000 0.822 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 L N -0.735 120.515 121.223 0.046 0.000 2.201 88 L HA -0.113 4.227 4.340 0.000 0.000 0.212 88 L C 2.844 179.798 176.870 0.141 0.000 1.105 88 L CA 1.243 56.165 54.840 0.136 0.000 0.775 88 L CB -0.324 41.820 42.059 0.143 0.000 0.913 88 L HN 0.493 nan 8.230 nan 0.000 0.440 89 S N -0.233 115.492 115.700 0.041 0.000 2.383 89 S HA -0.238 4.232 4.470 0.000 0.000 0.227 89 S C 1.932 176.514 174.600 -0.031 0.000 1.026 89 S CA 1.594 59.784 58.200 -0.018 0.000 0.981 89 S CB -0.017 63.185 63.200 0.003 0.000 0.818 89 S HN 0.485 nan 8.310 nan 0.000 0.472 90 E N 0.031 120.217 120.200 -0.024 0.000 2.047 90 E HA -0.156 4.194 4.350 0.000 0.000 0.191 90 E C 2.122 178.674 176.600 -0.080 0.000 0.987 90 E CA 1.323 57.686 56.400 -0.061 0.000 0.799 90 E CB -0.300 29.377 29.700 -0.039 0.000 0.752 90 E HN 0.480 nan 8.360 nan 0.000 0.449 91 L N 0.633 121.831 121.223 -0.043 0.000 1.989 91 L HA -0.189 4.151 4.340 0.000 0.000 0.211 91 L C 2.012 178.778 176.870 -0.173 0.000 1.071 91 L CA 2.223 57.000 54.840 -0.105 0.000 0.749 91 L CB -0.670 41.332 42.059 -0.095 0.000 0.890 91 L HN 0.197 nan 8.230 nan 0.000 0.431 92 H N -1.769 117.252 119.070 -0.083 0.000 2.428 92 H HA -0.053 4.503 4.556 0.000 0.000 0.296 92 H C 2.182 177.463 175.328 -0.078 0.000 1.062 92 H CA 1.779 57.818 56.048 -0.015 0.000 1.350 92 H CB -0.384 29.423 29.762 0.074 0.000 1.403 92 H HN 0.428 nan 8.280 nan 0.000 0.533 93 C N -0.111 119.093 119.300 -0.159 0.000 2.611 93 C HA 0.005 4.465 4.460 0.000 0.000 0.283 93 C C 2.060 176.745 174.990 -0.507 0.000 1.340 93 C CA 0.420 59.022 59.018 -0.693 0.000 1.716 93 C CB -0.119 27.013 27.740 -1.013 0.000 2.134 93 C HN 0.555 nan 8.230 nan 0.000 0.526 94 D N 0.977 121.182 120.400 -0.325 0.000 2.194 94 D HA -0.046 4.594 4.640 0.000 0.000 0.204 94 D C 2.187 178.308 176.300 -0.297 0.000 0.964 94 D CA 0.969 54.843 54.000 -0.209 0.000 0.846 94 D CB -0.257 40.468 40.800 -0.124 0.000 0.962 94 D HN 0.503 nan 8.370 nan 0.000 0.490 95 K N -0.085 120.105 120.400 -0.350 0.000 2.214 95 K HA 0.213 4.533 4.320 0.000 0.000 0.201 95 K C 2.135 178.411 176.600 -0.540 0.000 1.049 95 K CA 0.172 56.239 56.287 -0.367 0.000 0.978 95 K CB 0.140 32.519 32.500 -0.202 0.000 0.842 95 K HN 0.170 nan 8.250 nan 0.000 0.474 96 L N 0.377 121.349 121.223 -0.419 0.000 2.416 96 L HA 0.081 4.421 4.340 0.000 0.000 0.216 96 L C -0.118 176.731 176.870 -0.036 0.000 1.098 96 L CA 0.239 54.962 54.840 -0.195 0.000 0.840 96 L CB -0.409 41.584 42.059 -0.110 0.000 0.981 96 L HN 0.323 nan 8.230 nan 0.000 0.462 97 H N -1.446 117.700 119.070 0.127 0.000 2.886 97 H HA -0.100 4.456 4.556 0.000 0.000 0.294 97 H C -0.169 175.351 175.328 0.319 0.000 1.246 97 H CA 0.103 56.273 56.048 0.204 0.000 1.142 97 H CB -2.278 27.588 29.762 0.173 0.000 1.358 97 H HN 0.054 nan 8.280 nan 0.000 0.406 98 V N 1.148 121.241 119.914 0.299 0.000 2.488 98 V HA 0.022 4.142 4.120 0.000 0.000 0.277 98 V C 1.125 177.296 176.094 0.129 0.000 1.046 98 V CA -0.111 62.274 62.300 0.142 0.000 0.986 98 V CB 1.364 33.175 31.823 -0.020 0.000 0.989 98 V HN 0.323 nan 8.190 nan 0.000 0.475 99 D N 6.198 126.616 120.400 0.030 0.000 2.424 99 D HA 0.140 4.780 4.640 0.000 0.000 0.244 99 D C -1.480 174.545 176.300 -0.458 0.000 1.134 99 D CA -1.032 52.890 54.000 -0.129 0.000 0.881 99 D CB 1.499 42.247 40.800 -0.086 0.000 1.191 99 D HN 0.289 nan 8.370 nan 0.000 0.445 100 P HA -0.192 nan 4.420 nan 0.000 0.217 100 P C 0.897 177.944 177.300 -0.422 0.000 1.148 100 P CA 0.931 63.649 63.100 -0.636 0.000 0.828 100 P CB 0.167 31.735 31.700 -0.220 0.000 0.783 101 E N -0.015 120.035 120.200 -0.249 0.000 2.160 101 E HA -0.210 4.140 4.350 0.000 0.000 0.195 101 E C 1.662 178.201 176.600 -0.102 0.000 0.991 101 E CA 1.432 57.757 56.400 -0.125 0.000 0.810 101 E CB -1.037 28.607 29.700 -0.093 0.000 0.742 101 E HN 0.180 nan 8.360 nan 0.000 0.466 102 N N -0.477 118.125 118.700 -0.164 0.000 2.381 102 N HA -0.106 4.634 4.740 0.000 0.000 0.182 102 N C 1.170 176.719 175.510 0.066 0.000 1.025 102 N CA 0.771 53.790 53.050 -0.052 0.000 0.888 102 N CB -0.198 38.276 38.487 -0.022 0.000 0.965 102 N HN 0.233 nan 8.380 nan 0.000 0.438 103 F N 1.393 121.362 119.950 0.032 0.000 2.186 103 F HA 0.034 4.561 4.527 0.000 0.000 0.299 103 F C 2.533 178.355 175.800 0.037 0.000 1.090 103 F CA 0.422 58.430 58.000 0.014 0.000 1.307 103 F CB -0.770 38.213 39.000 -0.028 0.000 1.019 103 F HN -0.022 nan 8.300 nan 0.000 0.489 104 R N 0.427 121.042 120.500 0.192 0.000 2.090 104 R HA -0.060 4.280 4.340 0.000 0.000 0.228 104 R C 2.162 178.513 176.300 0.086 0.000 1.110 104 R CA 0.859 57.032 56.100 0.122 0.000 0.973 104 R CB -0.341 30.001 30.300 0.070 0.000 0.869 104 R HN 0.263 nan 8.270 nan 0.000 0.440 105 L N 0.318 121.556 121.223 0.024 0.000 2.046 105 L HA -0.184 4.156 4.340 0.000 0.000 0.208 105 L C 2.298 179.207 176.870 0.066 0.000 1.077 105 L CA 0.692 55.497 54.840 -0.058 0.000 0.747 105 L CB -0.457 41.400 42.059 -0.337 0.000 0.896 105 L HN 0.277 nan 8.230 nan 0.000 0.432 106 L N 0.243 121.541 121.223 0.125 0.000 2.141 106 L HA -0.044 4.296 4.340 0.000 0.000 0.209 106 L C 2.295 179.251 176.870 0.144 0.000 1.094 106 L CA 1.943 56.883 54.840 0.166 0.000 0.763 106 L CB -1.102 41.096 42.059 0.232 0.000 0.908 106 L HN 0.122 nan 8.230 nan 0.000 0.437 107 G N -0.545 108.364 108.800 0.183 0.000 2.421 107 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 107 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 107 G C 1.446 176.395 174.900 0.081 0.000 1.171 107 G CA 0.815 46.007 45.100 0.153 0.000 0.775 107 G HN 0.462 nan 8.290 nan 0.000 0.543 108 N N 0.406 119.168 118.700 0.102 0.000 2.142 108 N HA -0.083 4.657 4.740 0.000 0.000 0.186 108 N C 2.375 177.938 175.510 0.088 0.000 1.023 108 N CA 1.048 54.160 53.050 0.104 0.000 0.852 108 N CB -0.591 37.966 38.487 0.116 0.000 0.998 108 N HN 0.170 nan 8.380 nan 0.000 0.424 109 V N 2.511 122.486 119.914 0.102 0.000 2.324 109 V HA -0.197 3.923 4.120 0.000 0.000 0.250 109 V C 2.457 178.551 176.094 -0.001 0.000 1.060 109 V CA 1.167 63.513 62.300 0.077 0.000 1.042 109 V CB -0.557 31.330 31.823 0.106 0.000 0.650 109 V HN 0.328 nan 8.190 nan 0.000 0.450 110 L N -0.206 120.990 121.223 -0.046 0.000 2.012 110 L HA -0.181 4.159 4.340 0.000 0.000 0.210 110 L C 2.431 179.221 176.870 -0.133 0.000 1.073 110 L CA 1.901 56.654 54.840 -0.144 0.000 0.748 110 L CB -0.216 41.660 42.059 -0.304 0.000 0.891 110 L HN 0.216 nan 8.230 nan 0.000 0.431 111 V N -0.579 119.308 119.914 -0.045 0.000 2.407 111 V HA -0.246 3.874 4.120 0.000 0.000 0.248 111 V C 2.510 178.585 176.094 -0.033 0.000 1.055 111 V CA 1.428 63.733 62.300 0.009 0.000 1.049 111 V CB -0.092 31.841 31.823 0.183 0.000 0.662 111 V HN 0.307 nan 8.190 nan 0.000 0.455 112 V N -0.457 119.459 119.914 0.004 0.000 2.427 112 V HA -0.179 3.941 4.120 0.000 0.000 0.248 112 V C 2.360 178.422 176.094 -0.053 0.000 1.051 112 V CA 1.654 63.959 62.300 0.008 0.000 1.048 112 V CB -0.141 31.702 31.823 0.033 0.000 0.666 112 V HN 0.424 nan 8.190 nan 0.000 0.456 113 V N -0.329 119.534 119.914 -0.085 0.000 2.548 113 V HA -0.180 3.940 4.120 0.000 0.000 0.249 113 V C 2.208 178.210 176.094 -0.154 0.000 1.055 113 V CA 1.540 63.791 62.300 -0.081 0.000 1.065 113 V CB -0.392 31.356 31.823 -0.125 0.000 0.681 113 V HN 0.445 nan 8.190 nan 0.000 0.462 114 L N 0.006 121.031 121.223 -0.330 0.000 2.093 114 L HA -0.093 4.247 4.340 0.000 0.000 0.208 114 L C 2.704 179.227 176.870 -0.579 0.000 1.085 114 L CA 1.373 55.914 54.840 -0.498 0.000 0.755 114 L CB -0.718 40.809 42.059 -0.886 0.000 0.904 114 L HN 0.357 nan 8.230 nan 0.000 0.435 115 A N -0.027 122.442 122.820 -0.585 0.000 1.930 115 A HA -0.222 4.098 4.320 0.000 0.000 0.217 115 A C 2.435 179.994 177.584 -0.040 0.000 1.175 115 A CA 1.486 53.399 52.037 -0.207 0.000 0.627 115 A CB -0.494 18.567 19.000 0.102 0.000 0.815 115 A HN 0.297 nan 8.150 nan 0.000 0.443 116 R N -1.376 119.097 120.500 -0.046 0.000 2.092 116 R HA -0.109 4.231 4.340 0.000 0.000 0.231 116 R C 2.002 178.226 176.300 -0.126 0.000 1.119 116 R CA 1.382 57.453 56.100 -0.049 0.000 0.970 116 R CB -0.315 29.963 30.300 -0.036 0.000 0.864 116 R HN 0.742 nan 8.270 nan 0.000 0.440 117 H N -1.729 117.178 119.070 -0.272 0.000 2.436 117 H HA -0.052 4.504 4.556 0.000 0.000 0.294 117 H C 0.992 175.946 175.328 -0.623 0.000 1.048 117 H CA 1.172 56.934 56.048 -0.475 0.000 1.353 117 H CB 0.257 29.625 29.762 -0.657 0.000 1.414 117 H HN 0.207 nan 8.280 nan 0.000 0.536 118 F N 0.153 120.076 119.950 -0.046 0.000 2.695 118 F HA 0.211 4.738 4.527 0.000 0.000 0.303 118 F C 1.850 177.665 175.800 0.024 0.000 1.091 118 F CA 0.398 58.386 58.000 -0.020 0.000 1.300 118 F CB 0.325 39.312 39.000 -0.022 0.000 1.071 118 F HN 0.181 nan 8.300 nan 0.000 0.578 119 G N 1.283 110.158 108.800 0.125 0.000 2.634 119 G HA2 -0.393 3.568 3.960 0.000 0.000 0.309 119 G HA3 -0.393 3.568 3.960 0.000 0.000 0.309 119 G C 1.331 176.328 174.900 0.162 0.000 1.265 119 G CA 0.532 45.697 45.100 0.108 0.000 0.998 119 G HN 0.259 nan 8.290 nan 0.000 0.551 120 K N 0.859 121.327 120.400 0.114 0.000 2.442 120 K HA -0.064 4.256 4.320 0.000 0.000 0.198 120 K C 1.848 178.521 176.600 0.122 0.000 1.044 120 K CA 1.528 57.877 56.287 0.103 0.000 0.948 120 K CB -0.190 32.349 32.500 0.065 0.000 0.762 120 K HN 0.478 nan 8.250 nan 0.000 0.472 121 D N -0.103 120.397 120.400 0.167 0.000 2.277 121 D HA -0.077 4.563 4.640 0.000 0.000 0.208 121 D C 0.111 176.533 176.300 0.204 0.000 0.962 121 D CA 0.465 54.565 54.000 0.167 0.000 0.865 121 D CB -0.019 40.899 40.800 0.197 0.000 0.939 121 D HN 0.011 nan 8.370 nan 0.000 0.510 122 F N 2.439 122.432 119.950 0.072 0.000 2.605 122 F HA 0.162 4.689 4.527 0.000 0.000 0.352 122 F C 0.607 176.429 175.800 0.036 0.000 1.236 122 F CA -0.912 57.109 58.000 0.035 0.000 1.267 122 F CB -0.876 38.163 39.000 0.064 0.000 1.632 122 F HN -0.247 nan 8.300 nan 0.000 0.639 123 T N 2.317 116.825 114.554 -0.077 0.000 2.855 123 T HA 0.128 4.479 4.350 0.000 0.000 0.314 123 T C -1.409 173.168 174.700 -0.205 0.000 1.077 123 T CA -1.279 60.764 62.100 -0.095 0.000 1.095 123 T CB 0.936 69.769 68.868 -0.057 0.000 0.987 123 T HN 0.308 nan 8.240 nan 0.000 0.546 124 P HA -0.098 nan 4.420 nan 0.000 0.219 124 P C 0.923 178.143 177.300 -0.133 0.000 1.146 124 P CA 1.136 64.164 63.100 -0.120 0.000 0.808 124 P CB 0.146 31.814 31.700 -0.053 0.000 0.779 125 E N -0.245 119.888 120.200 -0.112 0.000 2.107 125 E HA -0.039 4.311 4.350 0.000 0.000 0.191 125 E C 2.191 178.720 176.600 -0.119 0.000 0.982 125 E CA 0.521 56.868 56.400 -0.089 0.000 0.809 125 E CB -0.946 28.719 29.700 -0.058 0.000 0.756 125 E HN 0.184 nan 8.360 nan 0.000 0.459 126 L N 0.585 121.699 121.223 -0.182 0.000 2.056 126 L HA -0.213 4.127 4.340 0.000 0.000 0.207 126 L C 2.567 179.269 176.870 -0.279 0.000 1.078 126 L CA 1.420 56.147 54.840 -0.188 0.000 0.749 126 L CB -0.178 41.741 42.059 -0.233 0.000 0.901 126 L HN 0.250 nan 8.230 nan 0.000 0.433 127 Q N -0.355 119.085 119.800 -0.600 0.000 2.096 127 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 127 Q C 2.146 178.092 176.000 -0.090 0.000 0.982 127 Q CA 1.881 57.386 55.803 -0.497 0.000 0.850 127 Q CB -0.097 28.379 28.738 -0.436 0.000 0.901 127 Q HN 0.582 nan 8.270 nan 0.000 0.422 128 A N 0.098 122.863 122.820 -0.093 0.000 1.917 128 A HA -0.219 4.101 4.320 0.000 0.000 0.219 128 A C 2.251 179.824 177.584 -0.019 0.000 1.182 128 A CA 1.999 54.015 52.037 -0.035 0.000 0.633 128 A CB -0.742 18.232 19.000 -0.043 0.000 0.819 128 A HN 0.456 nan 8.150 nan 0.000 0.448 129 S N -1.784 113.895 115.700 -0.036 0.000 2.368 129 S HA -0.119 4.351 4.470 0.000 0.000 0.224 129 S C 1.777 176.309 174.600 -0.114 0.000 1.029 129 S CA 1.359 59.512 58.200 -0.078 0.000 0.988 129 S CB -0.513 62.625 63.200 -0.103 0.000 0.838 129 S HN 0.660 nan 8.310 nan 0.000 0.462 130 Y N 1.962 122.266 120.300 0.006 0.000 2.439 130 Y HA -0.006 4.544 4.550 0.000 0.000 0.292 130 Y C 2.612 178.556 175.900 0.072 0.000 1.130 130 Y CA 0.741 58.887 58.100 0.077 0.000 1.254 130 Y CB -0.083 38.499 38.460 0.204 0.000 1.000 130 Y HN 0.179 nan 8.280 nan 0.000 0.554 131 Q N 0.232 120.123 119.800 0.152 0.000 2.224 131 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 131 Q C 1.816 177.851 176.000 0.059 0.000 0.970 131 Q CA 1.137 57.006 55.803 0.110 0.000 0.865 131 Q CB -0.082 28.703 28.738 0.077 0.000 0.922 131 Q HN 0.510 nan 8.270 nan 0.000 0.445 132 K N -0.228 120.180 120.400 0.014 0.000 2.076 132 K HA -0.024 4.296 4.320 0.000 0.000 0.204 132 K C 2.187 178.774 176.600 -0.022 0.000 1.051 132 K CA 0.846 57.125 56.287 -0.014 0.000 0.949 132 K CB 0.086 32.560 32.500 -0.044 0.000 0.726 132 K HN -0.049 nan 8.250 nan 0.000 0.443 133 V N 1.049 120.930 119.914 -0.054 0.000 2.287 133 V HA -0.230 3.890 4.120 0.000 0.000 0.248 133 V C 2.220 178.341 176.094 0.046 0.000 1.053 133 V CA 1.524 63.791 62.300 -0.056 0.000 1.027 133 V CB -0.355 31.374 31.823 -0.157 0.000 0.646 133 V HN 0.112 nan 8.190 nan 0.000 0.447 134 V N -0.068 119.922 119.914 0.126 0.000 2.407 134 V HA -0.258 3.862 4.120 0.000 0.000 0.248 134 V C 2.641 178.800 176.094 0.110 0.000 1.055 134 V CA 2.083 64.502 62.300 0.198 0.000 1.049 134 V CB -0.643 31.298 31.823 0.196 0.000 0.662 134 V HN 0.565 nan 8.190 nan 0.000 0.455 135 A N -0.160 122.699 122.820 0.066 0.000 1.877 135 A HA -0.074 4.246 4.320 0.000 0.000 0.216 135 A C 2.389 179.975 177.584 0.002 0.000 1.186 135 A CA 1.882 53.944 52.037 0.040 0.000 0.620 135 A CB -1.247 17.772 19.000 0.032 0.000 0.822 135 A HN 0.548 nan 8.150 nan 0.000 0.443 136 G N -0.511 108.277 108.800 -0.020 0.000 2.418 136 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 136 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 136 G C 1.522 176.336 174.900 -0.144 0.000 1.158 136 G CA 1.279 46.346 45.100 -0.056 0.000 0.771 136 G HN 0.314 nan 8.290 nan 0.000 0.545 137 V N 1.600 121.388 119.914 -0.210 0.000 2.295 137 V HA -0.157 3.963 4.120 0.000 0.000 0.246 137 V C 3.345 179.124 176.094 -0.525 0.000 1.049 137 V CA 2.098 64.069 62.300 -0.549 0.000 1.024 137 V CB -0.914 30.563 31.823 -0.575 0.000 0.648 137 V HN 0.483 nan 8.190 nan 0.000 0.447 138 A N 0.288 122.976 122.820 -0.221 0.000 1.902 138 A HA -0.243 4.077 4.320 0.000 0.000 0.217 138 A C 2.037 179.611 177.584 -0.017 0.000 1.181 138 A CA 2.214 54.204 52.037 -0.077 0.000 0.623 138 A CB -0.705 18.349 19.000 0.089 0.000 0.818 138 A HN 0.594 nan 8.150 nan 0.000 0.443 139 N N 0.385 119.076 118.700 -0.014 0.000 2.142 139 N HA -0.049 4.691 4.740 0.000 0.000 0.186 139 N C 1.809 177.350 175.510 0.052 0.000 1.023 139 N CA 1.590 54.678 53.050 0.064 0.000 0.852 139 N CB -0.555 37.964 38.487 0.053 0.000 0.998 139 N HN 0.453 nan 8.380 nan 0.000 0.424 140 A N 0.508 123.279 122.820 -0.082 0.000 1.969 140 A HA -0.015 4.305 4.320 0.000 0.000 0.218 140 A C 2.218 179.746 177.584 -0.094 0.000 1.169 140 A CA 0.820 52.812 52.037 -0.075 0.000 0.635 140 A CB -0.620 18.303 19.000 -0.128 0.000 0.810 140 A HN 0.256 nan 8.150 nan 0.000 0.445 141 L N -1.216 119.831 121.223 -0.293 0.000 2.313 141 L HA -0.049 4.291 4.340 0.000 0.000 0.214 141 L C 2.594 179.395 176.870 -0.114 0.000 1.119 141 L CA 0.771 55.366 54.840 -0.408 0.000 0.809 141 L CB -0.143 41.306 42.059 -1.017 0.000 0.933 141 L HN 0.436 nan 8.230 nan 0.000 0.449 142 A N -1.976 120.926 122.820 0.136 0.000 2.275 142 A HA -0.130 4.190 4.320 0.000 0.000 0.212 142 A C 1.744 179.350 177.584 0.036 0.000 1.201 142 A CA 0.306 52.557 52.037 0.357 0.000 0.843 142 A CB -0.491 18.764 19.000 0.425 0.000 0.873 142 A HN 0.458 nan 8.150 nan 0.000 0.492 143 H N 0.800 119.792 119.070 -0.130 0.000 2.267 143 H HA -0.148 4.408 4.556 0.000 0.000 0.297 143 H C 1.904 176.966 175.328 -0.444 0.000 1.080 143 H CA 2.309 58.126 56.048 -0.385 0.000 1.278 143 H CB -0.009 29.707 29.762 -0.077 0.000 1.365 143 H HN 0.242 nan 8.280 nan 0.000 0.489 144 K N -0.357 119.868 120.400 -0.292 0.000 2.442 144 K HA -0.133 4.187 4.320 0.000 0.000 0.199 144 K C 1.418 177.868 176.600 -0.250 0.000 1.044 144 K CA 0.849 56.974 56.287 -0.271 0.000 0.941 144 K CB -0.707 31.725 32.500 -0.113 0.000 0.759 144 K HN 0.334 nan 8.250 nan 0.000 0.472 145 Y N 1.335 121.465 120.300 -0.284 0.000 2.337 145 Y HA -0.124 4.426 4.550 0.000 0.000 0.247 145 Y C 1.455 177.246 175.900 -0.182 0.000 1.036 145 Y CA 1.383 59.395 58.100 -0.146 0.000 1.041 145 Y CB -1.111 37.322 38.460 -0.046 0.000 1.021 145 Y HN 0.286 nan 8.280 nan 0.000 0.473 146 H N 0.000 119.178 119.070 0.180 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.776 29.762 0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496