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 1s0h_1_B 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 0.000 176.079 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 2 Q N -0.903 118.882 119.800 -0.025 0.000 2.495 2 Q HA 0.825 5.146 4.340 -0.031 0.000 0.283 2 Q C -0.295 175.684 176.000 -0.035 0.000 1.097 2 Q CA -0.477 55.308 55.803 -0.030 0.000 0.836 2 Q CB 2.342 31.066 28.738 -0.024 0.000 1.426 2 Q HN 0.692 nan 8.270 nan 0.000 0.459 3 L N -1.169 120.030 121.223 -0.041 0.000 2.932 3 L HA 0.513 4.835 4.340 -0.031 0.000 0.168 3 L C -0.071 176.775 176.870 -0.039 0.000 1.125 3 L CA -0.103 54.708 54.840 -0.049 0.000 0.868 3 L CB 0.865 42.882 42.059 -0.070 0.000 1.496 3 L HN 0.695 nan 8.230 nan 0.000 0.519 4 S N -1.390 114.287 115.700 -0.038 0.000 2.539 4 S HA 0.068 4.519 4.470 -0.031 0.000 0.280 4 S C -0.158 174.421 174.600 -0.036 0.000 0.679 4 S CA -0.092 58.088 58.200 -0.033 0.000 1.358 4 S CB -0.806 62.375 63.200 -0.033 0.000 1.669 4 S HN 0.452 nan 8.310 nan 0.000 0.458 5 G N 0.391 109.174 108.800 -0.029 0.000 3.044 5 G HA2 0.287 4.228 3.960 -0.031 0.000 0.223 5 G HA3 0.287 4.228 3.960 -0.031 0.000 0.223 5 G C 0.734 175.620 174.900 -0.024 0.000 1.123 5 G CA 0.880 45.965 45.100 -0.026 0.000 0.765 5 G HN 0.659 nan 8.290 nan 0.000 0.546 6 E N 0.993 121.178 120.200 -0.024 0.000 2.075 6 E HA 0.078 4.410 4.350 -0.031 0.000 0.190 6 E C 2.192 178.773 176.600 -0.032 0.000 0.969 6 E CA 0.546 56.932 56.400 -0.023 0.000 0.815 6 E CB 0.026 29.714 29.700 -0.019 0.000 0.776 6 E HN 0.448 nan 8.360 nan 0.000 0.457 7 E N 0.572 120.747 120.200 -0.042 0.000 2.082 7 E HA -0.337 3.995 4.350 -0.031 0.000 0.215 7 E C 2.050 178.605 176.600 -0.075 0.000 1.048 7 E CA 1.829 58.191 56.400 -0.063 0.000 0.869 7 E CB -0.179 29.481 29.700 -0.067 0.000 0.773 7 E HN 0.030 nan 8.360 nan 0.000 0.466 8 K N 0.087 120.445 120.400 -0.069 0.000 2.059 8 K HA -0.228 4.073 4.320 -0.031 0.000 0.212 8 K C 1.997 178.570 176.600 -0.045 0.000 1.050 8 K CA 1.661 57.908 56.287 -0.067 0.000 0.927 8 K CB -0.244 32.226 32.500 -0.050 0.000 0.714 8 K HN 0.193 nan 8.250 nan 0.000 0.447 9 A N 0.109 122.914 122.820 -0.026 0.000 1.969 9 A HA -0.012 4.289 4.320 -0.031 0.000 0.218 9 A C 2.185 179.774 177.584 0.009 0.000 1.169 9 A CA 1.665 53.699 52.037 -0.005 0.000 0.635 9 A CB -0.543 18.456 19.000 -0.001 0.000 0.810 9 A HN 0.381 nan 8.150 nan 0.000 0.445 10 A N -0.600 122.219 122.820 -0.001 0.000 1.970 10 A HA 0.131 4.433 4.320 -0.031 0.000 0.216 10 A C 2.099 179.716 177.584 0.055 0.000 1.170 10 A CA 1.341 53.389 52.037 0.018 0.000 0.645 10 A CB -0.649 18.352 19.000 0.001 0.000 0.816 10 A HN 0.325 nan 8.150 nan 0.000 0.447 11 V N -0.056 119.862 119.914 0.005 0.000 2.407 11 V HA -0.235 3.867 4.120 -0.031 0.000 0.248 11 V C 2.419 178.601 176.094 0.146 0.000 1.055 11 V CA 1.962 64.256 62.300 -0.009 0.000 1.049 11 V CB -0.666 31.000 31.823 -0.262 0.000 0.662 11 V HN 0.549 nan 8.190 nan 0.000 0.455 12 L N -0.224 121.057 121.223 0.097 0.000 2.202 12 L HA 0.144 4.465 4.340 -0.031 0.000 0.205 12 L C 2.488 179.479 176.870 0.202 0.000 1.083 12 L CA 1.133 56.064 54.840 0.152 0.000 0.790 12 L CB -0.575 41.543 42.059 0.098 0.000 0.942 12 L HN 0.259 nan 8.230 nan 0.000 0.452 13 A N -0.565 122.332 122.820 0.129 0.000 2.167 13 A HA -0.060 4.241 4.320 -0.031 0.000 0.214 13 A C 2.037 179.666 177.584 0.075 0.000 1.151 13 A CA 0.892 52.987 52.037 0.097 0.000 0.735 13 A CB -0.229 18.807 19.000 0.059 0.000 0.802 13 A HN 0.296 nan 8.150 nan 0.000 0.467 14 L N -1.634 119.651 121.223 0.103 0.000 2.130 14 L HA 0.110 4.431 4.340 -0.031 0.000 0.200 14 L C 2.081 178.971 176.870 0.033 0.000 1.075 14 L CA 1.316 56.146 54.840 -0.017 0.000 0.768 14 L CB -0.828 41.252 42.059 0.034 0.000 0.933 14 L HN 0.642 nan 8.230 nan 0.000 0.451 15 W N 0.837 122.163 121.300 0.043 0.000 2.313 15 W HA -0.288 4.352 4.660 -0.033 0.000 0.293 15 W C 1.753 178.311 176.519 0.066 0.000 1.216 15 W CA 1.844 59.226 57.345 0.062 0.000 1.223 15 W CB -0.031 29.470 29.460 0.068 0.000 1.138 15 W HN 0.325 nan 8.180 nan 0.000 0.535 16 D N 0.184 120.709 120.400 0.207 0.000 2.092 16 D HA -0.185 4.436 4.640 -0.031 0.000 0.193 16 D C 1.714 178.030 176.300 0.027 0.000 0.994 16 D CA 1.884 55.964 54.000 0.134 0.000 0.828 16 D CB -0.373 40.501 40.800 0.123 0.000 0.963 16 D HN 0.199 nan 8.370 nan 0.000 0.450 17 K N 0.017 120.422 120.400 0.009 0.000 2.569 17 K HA 0.095 4.397 4.320 -0.031 0.000 0.193 17 K C -0.129 176.519 176.600 0.080 0.000 1.026 17 K CA -0.068 56.253 56.287 0.057 0.000 1.093 17 K CB 0.526 33.110 32.500 0.140 0.000 0.849 17 K HN -0.036 nan 8.250 nan 0.000 0.509 18 V N 2.761 122.586 119.914 -0.149 0.000 2.408 18 V HA 0.009 4.110 4.120 -0.031 0.000 0.267 18 V C 0.180 176.071 176.094 -0.338 0.000 1.047 18 V CA -0.873 61.242 62.300 -0.309 0.000 0.937 18 V CB 0.801 32.090 31.823 -0.890 0.000 0.999 18 V HN 0.281 nan 8.190 nan 0.000 0.472 19 N N 4.098 122.640 118.700 -0.263 0.000 2.466 19 N HA 0.032 4.753 4.740 -0.031 0.000 0.263 19 N C 1.091 176.471 175.510 -0.217 0.000 1.178 19 N CA 0.163 53.086 53.050 -0.210 0.000 0.983 19 N CB 0.530 38.909 38.487 -0.180 0.000 1.331 19 N HN 0.703 nan 8.380 nan 0.000 0.500 20 E N 1.318 121.420 120.200 -0.164 0.000 2.393 20 E HA -0.191 4.140 4.350 -0.031 0.000 0.201 20 E C 0.933 177.491 176.600 -0.071 0.000 1.025 20 E CA 0.994 57.334 56.400 -0.101 0.000 0.856 20 E CB 0.387 30.118 29.700 0.052 0.000 0.771 20 E HN 0.638 nan 8.360 nan 0.000 0.526 21 E N -0.135 120.015 120.200 -0.084 0.000 2.134 21 E HA -0.081 4.250 4.350 -0.031 0.000 0.194 21 E C 1.653 178.203 176.600 -0.084 0.000 0.937 21 E CA 0.098 56.460 56.400 -0.064 0.000 0.874 21 E CB 0.112 29.780 29.700 -0.053 0.000 0.853 21 E HN 0.175 nan 8.360 nan 0.000 0.471 22 E N 0.142 120.278 120.200 -0.106 0.000 2.136 22 E HA -0.202 4.130 4.350 -0.031 0.000 0.202 22 E C 1.969 178.462 176.600 -0.178 0.000 1.019 22 E CA 1.627 57.953 56.400 -0.122 0.000 0.819 22 E CB 0.193 29.801 29.700 -0.154 0.000 0.739 22 E HN 0.086 nan 8.360 nan 0.000 0.458 23 V N -0.733 119.030 119.914 -0.250 0.000 2.992 23 V HA 0.008 4.109 4.120 -0.031 0.000 0.250 23 V C 1.984 177.969 176.094 -0.181 0.000 1.090 23 V CA 1.278 63.381 62.300 -0.329 0.000 1.101 23 V CB 0.371 31.916 31.823 -0.465 0.000 0.743 23 V HN 0.377 nan 8.190 nan 0.000 0.468 24 G N 0.518 109.252 108.800 -0.111 0.000 2.414 24 G HA2 -0.130 3.811 3.960 -0.031 0.000 0.215 24 G HA3 -0.130 3.811 3.960 -0.031 0.000 0.215 24 G C 1.681 176.571 174.900 -0.016 0.000 1.188 24 G CA 0.875 45.956 45.100 -0.030 0.000 0.783 24 G HN 0.540 nan 8.290 nan 0.000 0.537 25 G N 0.186 108.969 108.800 -0.029 0.000 2.507 25 G HA2 -0.232 3.709 3.960 -0.031 0.000 0.221 25 G HA3 -0.232 3.709 3.960 -0.031 0.000 0.221 25 G C 1.565 176.450 174.900 -0.025 0.000 1.119 25 G CA 1.312 46.399 45.100 -0.022 0.000 0.751 25 G HN 0.529 nan 8.290 nan 0.000 0.574 26 E N -0.051 120.125 120.200 -0.039 0.000 2.276 26 E HA 0.225 4.556 4.350 -0.031 0.000 0.193 26 E C 2.753 179.336 176.600 -0.028 0.000 0.983 26 E CA 0.507 56.891 56.400 -0.028 0.000 0.861 26 E CB -0.009 29.686 29.700 -0.008 0.000 0.817 26 E HN 0.312 nan 8.360 nan 0.000 0.485 27 A N 1.713 124.510 122.820 -0.037 0.000 1.883 27 A HA -0.155 4.146 4.320 -0.031 0.000 0.217 27 A C 2.145 179.735 177.584 0.011 0.000 1.186 27 A CA 0.909 52.935 52.037 -0.018 0.000 0.624 27 A CB -0.610 18.374 19.000 -0.026 0.000 0.822 27 A HN 0.356 nan 8.150 nan 0.000 0.444 28 L N -0.909 120.321 121.223 0.011 0.000 2.240 28 L HA -0.035 4.286 4.340 -0.031 0.000 0.211 28 L C 2.538 179.388 176.870 -0.034 0.000 1.106 28 L CA 1.252 56.092 54.840 -0.000 0.000 0.793 28 L CB -0.768 41.295 42.059 0.006 0.000 0.927 28 L HN 0.506 nan 8.230 nan 0.000 0.446 29 G N -0.429 108.354 108.800 -0.029 0.000 2.408 29 G HA2 -0.279 3.663 3.960 -0.031 0.000 0.217 29 G HA3 -0.279 3.663 3.960 -0.031 0.000 0.217 29 G C 1.663 176.537 174.900 -0.043 0.000 1.150 29 G CA 0.346 45.425 45.100 -0.035 0.000 0.776 29 G HN 0.237 nan 8.290 nan 0.000 0.542 30 R N -0.695 119.782 120.500 -0.039 0.000 2.093 30 R HA 0.189 4.510 4.340 -0.031 0.000 0.224 30 R C 2.395 178.656 176.300 -0.065 0.000 1.101 30 R CA 0.375 56.439 56.100 -0.060 0.000 0.979 30 R CB -0.645 29.628 30.300 -0.045 0.000 0.877 30 R HN 0.339 nan 8.270 nan 0.000 0.441 31 L N 0.443 121.665 121.223 -0.000 0.000 2.021 31 L HA -0.191 4.130 4.340 -0.031 0.000 0.215 31 L C 1.448 178.317 176.870 -0.002 0.000 1.074 31 L CA 1.887 56.771 54.840 0.074 0.000 0.760 31 L CB -0.252 41.857 42.059 0.083 0.000 0.889 31 L HN 0.198 nan 8.230 nan 0.000 0.433 32 L N -2.062 119.132 121.223 -0.048 0.000 2.558 32 L HA -0.008 4.314 4.340 -0.031 0.000 0.225 32 L C 1.846 178.668 176.870 -0.080 0.000 1.128 32 L CA -0.226 54.580 54.840 -0.058 0.000 0.868 32 L CB 0.018 42.049 42.059 -0.046 0.000 1.006 32 L HN 0.089 nan 8.230 nan 0.000 0.454 33 V N -1.599 118.249 119.914 -0.108 0.000 2.521 33 V HA -0.075 4.026 4.120 -0.031 0.000 0.239 33 V C 2.124 178.110 176.094 -0.181 0.000 1.053 33 V CA 0.875 63.109 62.300 -0.111 0.000 1.073 33 V CB 0.639 32.406 31.823 -0.094 0.000 0.746 33 V HN 0.101 nan 8.190 nan 0.000 0.476 34 V N -0.997 118.731 119.914 -0.311 0.000 2.453 34 V HA -0.125 3.976 4.120 -0.031 0.000 0.247 34 V C 0.783 176.387 176.094 -0.817 0.000 1.048 34 V CA 1.422 63.369 62.300 -0.587 0.000 1.049 34 V CB -0.562 30.808 31.823 -0.755 0.000 0.672 34 V HN 0.624 nan 8.190 nan 0.000 0.457 35 Y N 0.167 120.257 120.300 -0.350 0.000 2.747 35 Y HA 0.391 4.933 4.550 -0.013 0.000 0.362 35 Y C -1.643 173.761 175.900 -0.825 0.000 1.026 35 Y CA -3.168 54.416 58.100 -0.860 0.000 1.135 35 Y CB 0.164 37.988 38.460 -1.059 0.000 1.175 35 Y HN 0.149 nan 8.280 nan 0.000 0.643 36 P HA -0.226 nan 4.420 nan 0.000 0.218 36 P C 1.387 178.707 177.300 0.033 0.000 1.146 36 P CA 1.747 64.805 63.100 -0.070 0.000 0.813 36 P CB -0.061 31.663 31.700 0.040 0.000 0.778 37 W N 1.582 122.986 121.300 0.173 0.000 2.321 37 W HA -0.214 4.428 4.660 -0.029 0.000 0.285 37 W C 1.518 178.190 176.519 0.255 0.000 1.213 37 W CA 1.883 59.325 57.345 0.162 0.000 1.205 37 W CB -2.724 26.823 29.460 0.145 0.000 1.134 37 W HN -0.044 nan 8.180 nan 0.000 0.549 38 T N -1.199 113.356 114.554 0.001 0.000 2.897 38 T HA -0.262 4.070 4.350 -0.031 0.000 0.271 38 T C 1.475 176.492 174.700 0.530 0.000 1.084 38 T CA 1.773 64.090 62.100 0.362 0.000 1.123 38 T CB -0.629 68.322 68.868 0.138 0.000 0.865 38 T HN 0.521 nan 8.240 nan 0.000 0.496 39 Q N 0.343 120.312 119.800 0.283 0.000 2.369 39 Q HA 0.109 4.431 4.340 -0.031 0.000 0.206 39 Q C 2.534 178.643 176.000 0.183 0.000 0.963 39 Q CA 0.406 56.362 55.803 0.255 0.000 0.894 39 Q CB -0.189 28.630 28.738 0.135 0.000 0.965 39 Q HN 0.525 nan 8.270 nan 0.000 0.475 40 R N 0.002 120.525 120.500 0.039 0.000 2.140 40 R HA -0.182 4.140 4.340 -0.031 0.000 0.250 40 R C 1.071 177.215 176.300 -0.259 0.000 1.150 40 R CA 1.462 57.421 56.100 -0.234 0.000 0.966 40 R CB -0.223 29.692 30.300 -0.641 0.000 0.869 40 R HN 0.277 nan 8.270 nan 0.000 0.445 41 F N -1.450 118.448 119.950 -0.088 0.000 2.731 41 F HA 0.120 4.625 4.527 -0.036 0.000 0.304 41 F C 0.047 175.365 175.800 -0.803 0.000 1.133 41 F CA 0.283 58.046 58.000 -0.394 0.000 1.380 41 F CB 0.400 39.100 39.000 -0.500 0.000 1.079 41 F HN -0.107 nan 8.300 nan 0.000 0.550 42 F N -0.892 118.973 119.950 -0.141 0.000 2.554 42 F HA 0.154 4.660 4.527 -0.035 0.000 0.387 42 F C 0.499 176.085 175.800 -0.357 0.000 1.462 42 F CA -0.560 57.123 58.000 -0.530 0.000 1.072 42 F CB -0.009 38.653 39.000 -0.564 0.000 1.894 42 F HN -0.179 nan 8.300 nan 0.000 0.506 43 D N -0.185 120.159 120.400 -0.093 0.000 2.277 43 D HA -0.080 4.542 4.640 -0.031 0.000 0.209 43 D C 2.288 178.612 176.300 0.039 0.000 0.970 43 D CA 1.450 55.447 54.000 -0.006 0.000 0.874 43 D CB 0.234 41.023 40.800 -0.019 0.000 0.982 43 D HN 0.326 nan 8.370 nan 0.000 0.504 44 S N 0.764 116.476 115.700 0.019 0.000 2.409 44 S HA -0.248 4.203 4.470 -0.031 0.000 0.237 44 S C 1.879 176.683 174.600 0.340 0.000 1.060 44 S CA 1.067 59.341 58.200 0.123 0.000 1.052 44 S CB -1.393 61.865 63.200 0.098 0.000 0.871 44 S HN 0.376 nan 8.310 nan 0.000 0.465 45 F N 2.877 122.886 119.950 0.097 0.000 2.771 45 F HA 0.230 4.739 4.527 -0.030 0.000 0.299 45 F C 2.215 178.048 175.800 0.055 0.000 1.177 45 F CA -0.277 57.770 58.000 0.078 0.000 1.450 45 F CB -0.809 38.243 39.000 0.088 0.000 1.114 45 F HN 0.629 nan 8.300 nan 0.000 0.587 46 G N 1.121 110.059 108.800 0.230 0.000 2.531 46 G HA2 -0.376 3.565 3.960 -0.031 0.000 0.274 46 G HA3 -0.376 3.565 3.960 -0.031 0.000 0.274 46 G C -0.451 174.520 174.900 0.119 0.000 1.159 46 G CA 0.075 45.256 45.100 0.135 0.000 0.969 46 G HN 0.304 nan 8.290 nan 0.000 0.554 47 D N 1.618 122.072 120.400 0.089 0.000 2.363 47 D HA 0.392 5.014 4.640 -0.031 0.000 0.263 47 D C 1.211 177.552 176.300 0.069 0.000 1.258 47 D CA 0.178 54.218 54.000 0.066 0.000 0.907 47 D CB -0.072 40.755 40.800 0.045 0.000 1.107 47 D HN 0.479 nan 8.370 nan 0.000 0.495 48 L N 2.732 123.994 121.223 0.064 0.000 3.168 48 L HA 0.152 4.473 4.340 -0.031 0.000 0.277 48 L C 1.751 178.642 176.870 0.035 0.000 1.245 48 L CA -0.314 54.559 54.840 0.055 0.000 1.035 48 L CB 0.295 42.395 42.059 0.069 0.000 1.399 48 L HN 0.188 nan 8.230 nan 0.000 0.580 49 S N 0.850 116.569 115.700 0.031 0.000 2.368 49 S HA -0.080 4.372 4.470 -0.031 0.000 0.224 49 S C 0.721 175.330 174.600 0.016 0.000 1.029 49 S CA 1.286 59.501 58.200 0.025 0.000 0.988 49 S CB -0.370 62.843 63.200 0.022 0.000 0.838 49 S HN 0.759 nan 8.310 nan 0.000 0.462 50 N N 0.098 118.805 118.700 0.011 0.000 2.381 50 N HA 0.403 5.124 4.740 -0.031 0.000 0.294 50 N C -2.666 172.843 175.510 -0.003 0.000 1.216 50 N CA -1.977 51.075 53.050 0.003 0.000 0.803 50 N CB 1.064 39.552 38.487 0.002 0.000 1.372 50 N HN -0.279 nan 8.380 nan 0.000 0.500 51 P HA -0.086 nan 4.420 nan 0.000 0.216 51 P C 1.229 178.519 177.300 -0.015 0.000 1.150 51 P CA 1.627 64.716 63.100 -0.018 0.000 0.837 51 P CB -0.226 31.459 31.700 -0.026 0.000 0.786 52 G N 0.422 109.214 108.800 -0.012 0.000 2.394 52 G HA2 -0.157 3.785 3.960 -0.031 0.000 0.215 52 G HA3 -0.157 3.785 3.960 -0.031 0.000 0.215 52 G C 1.781 176.676 174.900 -0.008 0.000 1.165 52 G CA 0.892 45.984 45.100 -0.013 0.000 0.784 52 G HN 0.345 nan 8.290 nan 0.000 0.535 53 A N -0.076 122.743 122.820 -0.002 0.000 2.024 53 A HA 0.083 4.385 4.320 -0.031 0.000 0.220 53 A C 2.498 180.088 177.584 0.009 0.000 1.164 53 A CA 1.806 53.846 52.037 0.006 0.000 0.643 53 A CB -0.371 18.637 19.000 0.014 0.000 0.806 53 A HN 0.278 nan 8.150 nan 0.000 0.451 54 V N -0.795 119.122 119.914 0.005 0.000 2.500 54 V HA -0.124 3.977 4.120 -0.031 0.000 0.243 54 V C 2.531 178.624 176.094 -0.003 0.000 1.039 54 V CA 1.583 63.888 62.300 0.008 0.000 1.053 54 V CB -0.293 31.529 31.823 -0.000 0.000 0.695 54 V HN 0.477 nan 8.190 nan 0.000 0.463 55 M N 0.106 119.699 119.600 -0.012 0.000 2.160 55 M HA 0.082 4.543 4.480 -0.031 0.000 0.264 55 M C 2.376 178.664 176.300 -0.020 0.000 1.073 55 M CA 1.782 57.071 55.300 -0.019 0.000 1.142 55 M CB -1.852 30.734 32.600 -0.023 0.000 1.358 55 M HN 0.381 nan 8.290 nan 0.000 0.422 56 G N 1.320 110.109 108.800 -0.018 0.000 2.469 56 G HA2 -0.238 3.704 3.960 -0.031 0.000 0.219 56 G HA3 -0.238 3.704 3.960 -0.031 0.000 0.219 56 G C 0.962 175.847 174.900 -0.024 0.000 1.150 56 G CA 0.508 45.596 45.100 -0.019 0.000 0.763 56 G HN 0.488 nan 8.290 nan 0.000 0.561 57 N N 1.265 119.954 118.700 -0.018 0.000 2.293 57 N HA 0.011 4.733 4.740 -0.031 0.000 0.253 57 N C -1.581 173.892 175.510 -0.062 0.000 1.248 57 N CA -0.666 52.367 53.050 -0.028 0.000 0.845 57 N CB 1.642 40.131 38.487 0.003 0.000 1.073 57 N HN -0.004 nan 8.380 nan 0.000 0.464 58 P HA 0.097 nan 4.420 nan 0.000 0.226 58 P C 0.981 178.187 177.300 -0.157 0.000 1.160 58 P CA 0.596 63.637 63.100 -0.098 0.000 0.837 58 P CB 0.463 32.116 31.700 -0.079 0.000 0.860 59 K N -0.126 120.109 120.400 -0.275 0.000 2.097 59 K HA -0.017 4.284 4.320 -0.031 0.000 0.205 59 K C 1.930 178.208 176.600 -0.538 0.000 1.050 59 K CA 0.888 56.853 56.287 -0.536 0.000 0.938 59 K CB -0.889 31.013 32.500 -0.997 0.000 0.718 59 K HN 0.022 nan 8.250 nan 0.000 0.442 60 V N 1.457 121.165 119.914 -0.342 0.000 2.261 60 V HA -0.267 3.834 4.120 -0.031 0.000 0.246 60 V C 2.281 178.361 176.094 -0.023 0.000 1.047 60 V CA 1.759 64.007 62.300 -0.086 0.000 1.015 60 V CB -0.303 31.515 31.823 -0.008 0.000 0.642 60 V HN 0.258 nan 8.190 nan 0.000 0.446 61 K N -0.225 120.143 120.400 -0.053 0.000 2.113 61 K HA -0.206 4.095 4.320 -0.031 0.000 0.208 61 K C 2.047 178.636 176.600 -0.019 0.000 1.047 61 K CA 1.700 57.966 56.287 -0.034 0.000 0.928 61 K CB -0.537 31.933 32.500 -0.049 0.000 0.716 61 K HN 0.530 nan 8.250 nan 0.000 0.446 62 A N -0.169 122.633 122.820 -0.031 0.000 1.821 62 A HA -0.208 4.094 4.320 -0.031 0.000 0.215 62 A C 1.989 179.589 177.584 0.027 0.000 1.214 62 A CA 1.913 53.941 52.037 -0.015 0.000 0.608 62 A CB -1.167 17.808 19.000 -0.041 0.000 0.862 62 A HN 0.462 nan 8.150 nan 0.000 0.448 63 H N -0.366 118.702 119.070 -0.005 0.000 2.353 63 H HA -0.099 4.438 4.556 -0.032 0.000 0.298 63 H C 2.133 177.536 175.328 0.125 0.000 1.103 63 H CA 1.974 58.096 56.048 0.123 0.000 1.293 63 H CB -0.596 29.337 29.762 0.287 0.000 1.372 63 H HN 0.441 nan 8.280 nan 0.000 0.501 64 G N 0.404 109.261 108.800 0.095 0.000 2.581 64 G HA2 -0.350 3.591 3.960 -0.031 0.000 0.223 64 G HA3 -0.350 3.591 3.960 -0.031 0.000 0.223 64 G C 1.649 176.577 174.900 0.046 0.000 1.094 64 G CA 1.085 46.225 45.100 0.068 0.000 0.736 64 G HN 0.387 nan 8.290 nan 0.000 0.588 65 K N -0.025 120.385 120.400 0.017 0.000 2.017 65 K HA -0.016 4.285 4.320 -0.031 0.000 0.207 65 K C 2.573 179.212 176.600 0.064 0.000 1.035 65 K CA 0.573 56.878 56.287 0.031 0.000 0.947 65 K CB -0.154 32.336 32.500 -0.018 0.000 0.749 65 K HN -0.071 nan 8.250 nan 0.000 0.443 66 K N 0.977 121.358 120.400 -0.032 0.000 2.044 66 K HA -0.216 4.085 4.320 -0.031 0.000 0.224 66 K C 2.188 178.851 176.600 0.106 0.000 1.056 66 K CA 1.589 57.868 56.287 -0.014 0.000 0.962 66 K CB -1.322 31.069 32.500 -0.182 0.000 0.730 66 K HN 0.065 nan 8.250 nan 0.000 0.453 67 V N 1.882 121.832 119.914 0.061 0.000 2.252 67 V HA -0.231 3.870 4.120 -0.031 0.000 0.249 67 V C 2.468 178.774 176.094 0.353 0.000 1.056 67 V CA 1.515 63.935 62.300 0.201 0.000 1.022 67 V CB -0.436 31.518 31.823 0.219 0.000 0.641 67 V HN 0.280 nan 8.190 nan 0.000 0.445 68 L N -0.219 121.189 121.223 0.310 0.000 2.263 68 L HA -0.239 4.082 4.340 -0.031 0.000 0.216 68 L C 2.282 179.446 176.870 0.490 0.000 1.111 68 L CA 2.443 57.504 54.840 0.369 0.000 0.773 68 L CB -1.130 41.050 42.059 0.202 0.000 0.906 68 L HN 0.598 nan 8.230 nan 0.000 0.439 69 H N -1.477 117.763 119.070 0.282 0.000 2.547 69 H HA -0.019 4.518 4.556 -0.031 0.000 0.272 69 H C 2.276 177.736 175.328 0.220 0.000 0.971 69 H CA 1.065 57.264 56.048 0.252 0.000 1.245 69 H CB 0.497 30.345 29.762 0.143 0.000 1.440 69 H HN 0.351 nan 8.280 nan 0.000 0.540 70 S N -1.120 114.698 115.700 0.196 0.000 2.387 70 S HA -0.082 4.369 4.470 -0.031 0.000 0.221 70 S C 2.039 176.716 174.600 0.128 0.000 1.041 70 S CA 0.286 58.514 58.200 0.047 0.000 0.959 70 S CB -0.916 62.296 63.200 0.021 0.000 0.843 70 S HN 0.328 nan 8.310 nan 0.000 0.488 71 F N 3.037 123.089 119.950 0.171 0.000 2.063 71 F HA -0.179 4.327 4.527 -0.036 0.000 0.297 71 F C 2.786 178.477 175.800 -0.182 0.000 1.099 71 F CA 1.708 59.766 58.000 0.097 0.000 1.220 71 F CB -1.072 38.025 39.000 0.161 0.000 0.972 71 F HN 0.411 nan 8.300 nan 0.000 0.487 72 G N -0.573 108.291 108.800 0.108 0.000 2.649 72 G HA2 -0.404 3.538 3.960 -0.031 0.000 0.220 72 G HA3 -0.404 3.538 3.960 -0.031 0.000 0.220 72 G C 1.502 176.118 174.900 -0.475 0.000 1.189 72 G CA 1.389 46.301 45.100 -0.314 0.000 0.777 72 G HN 0.278 nan 8.290 nan 0.000 0.602 73 E N 0.596 120.706 120.200 -0.149 0.000 2.085 73 E HA -0.075 4.257 4.350 -0.031 0.000 0.194 73 E C 2.780 179.434 176.600 0.090 0.000 0.994 73 E CA 1.235 57.662 56.400 0.046 0.000 0.801 73 E CB -1.134 28.574 29.700 0.013 0.000 0.743 73 E HN 0.333 nan 8.360 nan 0.000 0.453 74 G N 0.264 109.102 108.800 0.064 0.000 2.421 74 G HA2 -0.234 3.707 3.960 -0.031 0.000 0.216 74 G HA3 -0.234 3.707 3.960 -0.031 0.000 0.216 74 G C 1.852 176.715 174.900 -0.061 0.000 1.171 74 G CA 1.025 46.207 45.100 0.137 0.000 0.775 74 G HN 0.248 nan 8.290 nan 0.000 0.543 75 V N 0.560 120.301 119.914 -0.289 0.000 2.324 75 V HA -0.274 3.828 4.120 -0.031 0.000 0.250 75 V C 2.399 178.278 176.094 -0.358 0.000 1.060 75 V CA 2.365 64.399 62.300 -0.444 0.000 1.042 75 V CB -0.732 30.554 31.823 -0.894 0.000 0.650 75 V HN 0.594 nan 8.190 nan 0.000 0.450 76 H N -2.227 116.665 119.070 -0.297 0.000 2.529 76 H HA 0.030 4.568 4.556 -0.030 0.000 0.277 76 H C 1.115 176.207 175.328 -0.393 0.000 0.999 76 H CA 0.750 56.585 56.048 -0.356 0.000 1.256 76 H CB 0.187 29.674 29.762 -0.459 0.000 1.402 76 H HN 0.437 nan 8.280 nan 0.000 0.566 77 H N 0.176 119.246 119.070 0.000 0.000 2.481 77 H HA 0.131 4.668 4.556 -0.032 0.000 0.273 77 H C 1.011 176.327 175.328 -0.021 0.000 1.145 77 H CA -0.031 56.011 56.048 -0.009 0.000 0.964 77 H CB 0.388 30.140 29.762 -0.016 0.000 1.722 77 H HN 0.304 nan 8.280 nan 0.000 0.573 78 L N -0.227 121.021 121.223 0.043 0.000 2.362 78 L HA -0.090 4.232 4.340 -0.031 0.000 0.219 78 L C 1.360 178.234 176.870 0.007 0.000 1.134 78 L CA 0.760 55.602 54.840 0.004 0.000 0.807 78 L CB 0.062 42.095 42.059 -0.042 0.000 0.927 78 L HN 0.032 nan 8.230 nan 0.000 0.447 79 D N -0.038 120.376 120.400 0.023 0.000 2.371 79 D HA -0.104 4.518 4.640 -0.031 0.000 0.221 79 D C 0.787 177.092 176.300 0.009 0.000 0.986 79 D CA 0.823 54.831 54.000 0.014 0.000 0.899 79 D CB -0.077 40.736 40.800 0.020 0.000 0.902 79 D HN 0.399 nan 8.370 nan 0.000 0.530 80 N N 0.094 118.803 118.700 0.015 0.000 2.657 80 N HA -0.037 4.684 4.740 -0.031 0.000 0.234 80 N C 0.346 175.863 175.510 0.011 0.000 1.433 80 N CA -0.099 52.948 53.050 -0.005 0.000 1.078 80 N CB 0.090 38.568 38.487 -0.017 0.000 1.508 80 N HN -0.201 nan 8.380 nan 0.000 0.547 81 L N 1.365 122.601 121.223 0.022 0.000 2.056 81 L HA -0.002 4.320 4.340 -0.031 0.000 0.207 81 L C 2.141 179.064 176.870 0.087 0.000 1.078 81 L CA 1.905 56.781 54.840 0.060 0.000 0.749 81 L CB -0.426 41.610 42.059 -0.039 0.000 0.901 81 L HN 0.252 nan 8.230 nan 0.000 0.433 82 K N -0.926 119.451 120.400 -0.039 0.000 2.057 82 K HA -0.049 4.253 4.320 -0.031 0.000 0.206 82 K C 2.074 178.628 176.600 -0.077 0.000 1.050 82 K CA 1.206 57.414 56.287 -0.131 0.000 0.935 82 K CB -0.801 31.454 32.500 -0.408 0.000 0.715 82 K HN 0.366 nan 8.250 nan 0.000 0.439 83 G N 0.208 108.963 108.800 -0.075 0.000 2.408 83 G HA2 -0.220 3.722 3.960 -0.031 0.000 0.217 83 G HA3 -0.220 3.722 3.960 -0.031 0.000 0.217 83 G C 1.437 176.278 174.900 -0.098 0.000 1.150 83 G CA 1.250 46.298 45.100 -0.086 0.000 0.776 83 G HN 0.224 nan 8.290 nan 0.000 0.542 84 T N 1.032 115.526 114.554 -0.099 0.000 2.668 84 T HA -0.048 4.284 4.350 -0.031 0.000 0.262 84 T C 1.973 176.468 174.700 -0.342 0.000 1.045 84 T CA 1.041 62.992 62.100 -0.250 0.000 1.152 84 T CB -0.338 68.380 68.868 -0.250 0.000 0.864 84 T HN 0.214 nan 8.240 nan 0.000 0.419 85 F N 1.483 121.347 119.950 -0.143 0.000 2.558 85 F HA 0.312 4.824 4.527 -0.025 0.000 0.298 85 F C 2.461 178.213 175.800 -0.079 0.000 1.119 85 F CA -0.033 57.888 58.000 -0.132 0.000 1.451 85 F CB -0.844 38.047 39.000 -0.181 0.000 1.091 85 F HN 0.107 nan 8.300 nan 0.000 0.563 86 A N 0.634 123.492 122.820 0.064 0.000 1.954 86 A HA -0.304 3.998 4.320 -0.031 0.000 0.222 86 A C 2.453 180.070 177.584 0.055 0.000 1.199 86 A CA 2.324 54.394 52.037 0.054 0.000 0.657 86 A CB -1.234 17.770 19.000 0.006 0.000 0.823 86 A HN 0.344 nan 8.150 nan 0.000 0.463 87 A N -1.294 121.533 122.820 0.013 0.000 1.970 87 A HA 0.223 4.524 4.320 -0.031 0.000 0.216 87 A C 2.042 179.653 177.584 0.045 0.000 1.170 87 A CA 1.191 53.236 52.037 0.012 0.000 0.645 87 A CB -0.320 18.665 19.000 -0.025 0.000 0.816 87 A HN 0.470 nan 8.150 nan 0.000 0.447 88 L N -1.066 120.196 121.223 0.066 0.000 2.446 88 L HA 0.014 4.336 4.340 -0.031 0.000 0.219 88 L C 2.638 179.649 176.870 0.235 0.000 1.116 88 L CA 0.961 55.901 54.840 0.167 0.000 0.844 88 L CB 0.015 42.157 42.059 0.139 0.000 0.970 88 L HN 0.489 nan 8.230 nan 0.000 0.457 89 S N -0.158 115.649 115.700 0.179 0.000 2.404 89 S HA -0.165 4.286 4.470 -0.031 0.000 0.223 89 S C 1.780 176.526 174.600 0.244 0.000 1.040 89 S CA 1.019 59.360 58.200 0.234 0.000 0.957 89 S CB 0.101 63.436 63.200 0.225 0.000 0.826 89 S HN 0.453 nan 8.310 nan 0.000 0.491 90 E N 0.670 120.959 120.200 0.148 0.000 2.072 90 E HA -0.285 4.047 4.350 -0.031 0.000 0.218 90 E C 2.012 178.648 176.600 0.059 0.000 1.051 90 E CA 2.010 58.454 56.400 0.074 0.000 0.880 90 E CB -0.595 29.137 29.700 0.053 0.000 0.783 90 E HN 0.431 nan 8.360 nan 0.000 0.473 91 L N 0.782 122.059 121.223 0.091 0.000 1.976 91 L HA -0.289 4.032 4.340 -0.031 0.000 0.223 91 L C 2.293 179.138 176.870 -0.041 0.000 1.081 91 L CA 2.804 57.653 54.840 0.015 0.000 0.784 91 L CB -1.102 40.958 42.059 0.003 0.000 0.896 91 L HN 0.336 nan 8.230 nan 0.000 0.438 92 H N -1.775 117.323 119.070 0.047 0.000 2.353 92 H HA -0.154 4.382 4.556 -0.032 0.000 0.300 92 H C 2.405 177.838 175.328 0.174 0.000 1.090 92 H CA 1.685 57.805 56.048 0.121 0.000 1.327 92 H CB -0.926 28.886 29.762 0.084 0.000 1.383 92 H HN 0.600 nan 8.280 nan 0.000 0.508 93 C N 0.949 120.323 119.300 0.124 0.000 2.328 93 C HA -0.257 4.185 4.460 -0.031 0.000 0.276 93 C C 2.278 177.067 174.990 -0.336 0.000 1.173 93 C CA 2.106 60.852 59.018 -0.453 0.000 1.774 93 C CB -0.693 26.467 27.740 -0.966 0.000 2.009 93 C HN 0.653 nan 8.230 nan 0.000 0.436 94 D N -0.305 119.926 120.400 -0.282 0.000 2.085 94 D HA -0.082 4.540 4.640 -0.031 0.000 0.199 94 D C 2.269 178.284 176.300 -0.475 0.000 0.981 94 D CA 1.166 55.005 54.000 -0.268 0.000 0.834 94 D CB -0.589 40.126 40.800 -0.143 0.000 0.992 94 D HN 0.558 nan 8.370 nan 0.000 0.457 95 K N 0.066 120.254 120.400 -0.354 0.000 2.099 95 K HA 0.132 4.434 4.320 -0.031 0.000 0.203 95 K C 2.237 178.622 176.600 -0.357 0.000 1.047 95 K CA 0.173 56.286 56.287 -0.291 0.000 0.963 95 K CB 0.078 32.488 32.500 -0.150 0.000 0.759 95 K HN 0.070 nan 8.250 nan 0.000 0.451 96 L N -0.035 121.024 121.223 -0.272 0.000 2.307 96 L HA 0.008 4.329 4.340 -0.031 0.000 0.211 96 L C -0.171 176.766 176.870 0.112 0.000 1.099 96 L CA 0.242 55.038 54.840 -0.072 0.000 0.816 96 L CB -0.216 41.795 42.059 -0.078 0.000 0.952 96 L HN 0.339 nan 8.230 nan 0.000 0.455 97 H N -0.697 118.460 119.070 0.145 0.000 2.672 97 H HA -0.107 4.429 4.556 -0.034 0.000 0.325 97 H C -0.469 175.041 175.328 0.303 0.000 1.158 97 H CA 0.024 56.183 56.048 0.184 0.000 1.134 97 H CB -2.015 27.831 29.762 0.139 0.000 1.553 97 H HN 0.052 nan 8.280 nan 0.000 0.419 98 V N 1.275 121.406 119.914 0.361 0.000 2.472 98 V HA 0.101 4.203 4.120 -0.031 0.000 0.290 98 V C 0.961 177.099 176.094 0.074 0.000 1.037 98 V CA -0.548 61.854 62.300 0.170 0.000 0.908 98 V CB 2.291 34.158 31.823 0.073 0.000 0.985 98 V HN 0.387 nan 8.190 nan 0.000 0.454 99 D N 5.496 125.876 120.400 -0.035 0.000 2.382 99 D HA 0.151 4.773 4.640 -0.031 0.000 0.245 99 D C -1.733 174.199 176.300 -0.614 0.000 1.120 99 D CA -1.362 52.541 54.000 -0.161 0.000 0.890 99 D CB 2.314 43.074 40.800 -0.067 0.000 1.201 99 D HN 0.260 nan 8.370 nan 0.000 0.433 100 P HA -0.105 nan 4.420 nan 0.000 0.222 100 P C 0.813 177.733 177.300 -0.634 0.000 1.147 100 P CA 0.770 63.254 63.100 -1.026 0.000 0.790 100 P CB 0.311 31.646 31.700 -0.608 0.000 0.780 101 E N -0.312 119.667 120.200 -0.368 0.000 2.338 101 E HA -0.135 4.196 4.350 -0.031 0.000 0.197 101 E C 1.673 178.166 176.600 -0.178 0.000 1.007 101 E CA 0.931 57.210 56.400 -0.202 0.000 0.849 101 E CB -0.695 28.931 29.700 -0.124 0.000 0.774 101 E HN 0.143 nan 8.360 nan 0.000 0.506 102 N N 0.030 118.573 118.700 -0.262 0.000 2.080 102 N HA -0.134 4.588 4.740 -0.031 0.000 0.189 102 N C 1.350 176.850 175.510 -0.016 0.000 1.036 102 N CA 1.192 54.161 53.050 -0.135 0.000 0.846 102 N CB -0.474 37.948 38.487 -0.109 0.000 1.015 102 N HN 0.250 nan 8.380 nan 0.000 0.423 103 F N 1.818 121.743 119.950 -0.042 0.000 2.287 103 F HA -0.115 4.405 4.527 -0.010 0.000 0.301 103 F C 2.419 178.206 175.800 -0.023 0.000 1.069 103 F CA 0.572 58.541 58.000 -0.051 0.000 1.372 103 F CB -0.955 37.964 39.000 -0.136 0.000 1.056 103 F HN 0.183 nan 8.300 nan 0.000 0.523 104 R N 0.624 121.178 120.500 0.091 0.000 2.090 104 R HA 0.012 4.334 4.340 -0.031 0.000 0.219 104 R C 2.051 178.395 176.300 0.072 0.000 1.100 104 R CA 0.568 56.710 56.100 0.070 0.000 0.991 104 R CB -0.686 29.619 30.300 0.008 0.000 0.893 104 R HN 0.252 nan 8.270 nan 0.000 0.443 105 L N 1.036 122.267 121.223 0.014 0.000 1.976 105 L HA -0.272 4.050 4.340 -0.031 0.000 0.223 105 L C 2.548 179.465 176.870 0.080 0.000 1.081 105 L CA 1.630 56.449 54.840 -0.035 0.000 0.784 105 L CB -0.770 41.173 42.059 -0.193 0.000 0.896 105 L HN 0.321 nan 8.230 nan 0.000 0.438 106 L N 0.462 121.760 121.223 0.126 0.000 2.089 106 L HA -0.187 4.134 4.340 -0.031 0.000 0.213 106 L C 2.339 179.335 176.870 0.209 0.000 1.079 106 L CA 2.321 57.275 54.840 0.190 0.000 0.758 106 L CB -1.330 40.878 42.059 0.249 0.000 0.891 106 L HN 0.272 nan 8.230 nan 0.000 0.433 107 G N -1.294 107.652 108.800 0.242 0.000 2.408 107 G HA2 -0.282 3.660 3.960 -0.031 0.000 0.217 107 G HA3 -0.282 3.660 3.960 -0.031 0.000 0.217 107 G C 1.465 176.468 174.900 0.172 0.000 1.150 107 G CA 0.733 46.006 45.100 0.288 0.000 0.776 107 G HN 0.452 nan 8.290 nan 0.000 0.542 108 N N 0.152 118.940 118.700 0.146 0.000 2.250 108 N HA -0.091 4.631 4.740 -0.031 0.000 0.181 108 N C 2.451 178.023 175.510 0.103 0.000 1.017 108 N CA 1.342 54.467 53.050 0.125 0.000 0.866 108 N CB -0.295 38.268 38.487 0.127 0.000 0.985 108 N HN 0.294 nan 8.380 nan 0.000 0.429 109 V N 0.450 120.433 119.914 0.114 0.000 2.453 109 V HA -0.012 4.089 4.120 -0.031 0.000 0.247 109 V C 2.060 178.165 176.094 0.018 0.000 1.048 109 V CA 0.873 63.223 62.300 0.083 0.000 1.049 109 V CB -0.517 31.373 31.823 0.111 0.000 0.672 109 V HN 0.213 nan 8.190 nan 0.000 0.457 110 L N -0.110 121.113 121.223 0.001 0.000 1.997 110 L HA -0.191 4.131 4.340 -0.031 0.000 0.216 110 L C 2.638 179.434 176.870 -0.123 0.000 1.074 110 L CA 2.598 57.377 54.840 -0.101 0.000 0.763 110 L CB -0.373 41.556 42.059 -0.216 0.000 0.890 110 L HN 0.316 nan 8.230 nan 0.000 0.434 111 V N -0.796 119.083 119.914 -0.058 0.000 2.332 111 V HA -0.286 3.815 4.120 -0.031 0.000 0.248 111 V C 2.421 178.464 176.094 -0.085 0.000 1.055 111 V CA 1.699 63.974 62.300 -0.041 0.000 1.038 111 V CB 0.003 31.893 31.823 0.113 0.000 0.651 111 V HN 0.322 nan 8.190 nan 0.000 0.450 112 V N -0.490 119.411 119.914 -0.022 0.000 2.407 112 V HA -0.213 3.888 4.120 -0.031 0.000 0.248 112 V C 2.386 178.434 176.094 -0.077 0.000 1.055 112 V CA 1.817 64.103 62.300 -0.023 0.000 1.049 112 V CB -0.187 31.645 31.823 0.015 0.000 0.662 112 V HN 0.418 nan 8.190 nan 0.000 0.455 113 V N -0.177 119.689 119.914 -0.080 0.000 2.252 113 V HA -0.332 3.769 4.120 -0.031 0.000 0.249 113 V C 2.311 178.322 176.094 -0.138 0.000 1.056 113 V CA 2.372 64.629 62.300 -0.072 0.000 1.022 113 V CB -0.606 31.160 31.823 -0.095 0.000 0.641 113 V HN 0.453 nan 8.190 nan 0.000 0.445 114 L N -0.263 120.781 121.223 -0.300 0.000 2.131 114 L HA -0.143 4.179 4.340 -0.031 0.000 0.210 114 L C 2.609 179.116 176.870 -0.606 0.000 1.092 114 L CA 1.334 55.916 54.840 -0.430 0.000 0.759 114 L CB -0.637 41.016 42.059 -0.676 0.000 0.903 114 L HN 0.367 nan 8.230 nan 0.000 0.435 115 A N -0.261 122.185 122.820 -0.624 0.000 1.898 115 A HA -0.221 4.080 4.320 -0.031 0.000 0.216 115 A C 2.415 179.901 177.584 -0.163 0.000 1.181 115 A CA 1.504 53.280 52.037 -0.435 0.000 0.620 115 A CB -0.455 18.497 19.000 -0.080 0.000 0.819 115 A HN 0.292 nan 8.150 nan 0.000 0.442 116 R N -1.309 119.108 120.500 -0.139 0.000 2.075 116 R HA -0.111 4.211 4.340 -0.031 0.000 0.232 116 R C 2.007 178.164 176.300 -0.238 0.000 1.126 116 R CA 1.457 57.470 56.100 -0.146 0.000 0.963 116 R CB -0.324 29.888 30.300 -0.147 0.000 0.858 116 R HN 0.708 nan 8.270 nan 0.000 0.435 117 H N -1.913 116.953 119.070 -0.341 0.000 2.529 117 H HA -0.059 4.478 4.556 -0.032 0.000 0.277 117 H C 0.840 175.745 175.328 -0.705 0.000 0.999 117 H CA 1.019 56.736 56.048 -0.551 0.000 1.256 117 H CB 0.316 29.632 29.762 -0.744 0.000 1.402 117 H HN 0.225 nan 8.280 nan 0.000 0.566 118 F N -0.189 119.720 119.950 -0.069 0.000 2.682 118 F HA 0.223 4.731 4.527 -0.033 0.000 0.308 118 F C 1.785 177.602 175.800 0.029 0.000 1.093 118 F CA 0.220 58.209 58.000 -0.018 0.000 1.244 118 F CB 0.752 39.747 39.000 -0.008 0.000 1.052 118 F HN 0.141 nan 8.300 nan 0.000 0.573 119 G N 1.401 110.269 108.800 0.113 0.000 2.582 119 G HA2 -0.407 3.535 3.960 -0.031 0.000 0.300 119 G HA3 -0.407 3.535 3.960 -0.031 0.000 0.300 119 G C 1.027 176.029 174.900 0.170 0.000 1.300 119 G CA 0.486 45.645 45.100 0.097 0.000 0.959 119 G HN 0.352 nan 8.290 nan 0.000 0.548 120 K N 0.695 121.167 120.400 0.121 0.000 2.520 120 K HA -0.068 4.233 4.320 -0.031 0.000 0.197 120 K C 1.586 178.262 176.600 0.127 0.000 1.044 120 K CA 1.263 57.617 56.287 0.111 0.000 0.938 120 K CB -0.117 32.424 32.500 0.069 0.000 0.767 120 K HN 0.429 nan 8.250 nan 0.000 0.481 121 D N 0.038 120.541 120.400 0.171 0.000 2.317 121 D HA -0.091 4.531 4.640 -0.031 0.000 0.211 121 D C -0.073 176.352 176.300 0.209 0.000 0.966 121 D CA 0.573 54.671 54.000 0.164 0.000 0.876 121 D CB -0.020 40.891 40.800 0.185 0.000 0.927 121 D HN 0.031 nan 8.370 nan 0.000 0.519 122 F N 2.712 122.711 119.950 0.082 0.000 2.439 122 F HA 0.141 4.648 4.527 -0.034 0.000 0.356 122 F C 0.717 176.548 175.800 0.052 0.000 1.161 122 F CA -0.902 57.136 58.000 0.063 0.000 1.151 122 F CB -0.093 38.961 39.000 0.090 0.000 1.222 122 F HN -0.289 nan 8.300 nan 0.000 0.558 123 T N 4.057 118.495 114.554 -0.194 0.000 2.918 123 T HA 0.316 4.648 4.350 -0.031 0.000 0.283 123 T C -1.747 172.822 174.700 -0.218 0.000 1.001 123 T CA -1.895 60.120 62.100 -0.141 0.000 1.041 123 T CB 1.414 70.234 68.868 -0.080 0.000 1.028 123 T HN 0.215 nan 8.240 nan 0.000 0.511 124 P HA -0.257 nan 4.420 nan 0.000 0.222 124 P C 1.275 178.519 177.300 -0.093 0.000 1.157 124 P CA 1.772 64.824 63.100 -0.081 0.000 0.905 124 P CB 0.045 31.721 31.700 -0.040 0.000 0.792 125 E N -1.311 118.835 120.200 -0.090 0.000 2.140 125 E HA -0.006 4.325 4.350 -0.031 0.000 0.191 125 E C 2.152 178.693 176.600 -0.099 0.000 0.973 125 E CA 0.364 56.722 56.400 -0.070 0.000 0.829 125 E CB -0.902 28.768 29.700 -0.050 0.000 0.781 125 E HN 0.209 nan 8.360 nan 0.000 0.466 126 L N 1.301 122.432 121.223 -0.154 0.000 2.217 126 L HA -0.161 4.161 4.340 -0.031 0.000 0.211 126 L C 2.713 179.443 176.870 -0.233 0.000 1.107 126 L CA 1.157 55.895 54.840 -0.170 0.000 0.783 126 L CB -0.049 41.899 42.059 -0.185 0.000 0.919 126 L HN 0.195 nan 8.230 nan 0.000 0.442 127 Q N 0.046 119.595 119.800 -0.419 0.000 2.096 127 Q HA -0.250 4.072 4.340 -0.031 0.000 0.204 127 Q C 2.135 178.131 176.000 -0.006 0.000 0.982 127 Q CA 2.276 57.898 55.803 -0.301 0.000 0.850 127 Q CB -0.169 28.436 28.738 -0.221 0.000 0.901 127 Q HN 0.576 nan 8.270 nan 0.000 0.422 128 A N -0.291 122.508 122.820 -0.035 0.000 1.940 128 A HA -0.193 4.109 4.320 -0.031 0.000 0.219 128 A C 2.267 179.857 177.584 0.010 0.000 1.176 128 A CA 1.843 53.879 52.037 -0.002 0.000 0.631 128 A CB -0.715 18.271 19.000 -0.024 0.000 0.814 128 A HN 0.447 nan 8.150 nan 0.000 0.446 129 S N -1.786 113.905 115.700 -0.015 0.000 2.355 129 S HA -0.100 4.351 4.470 -0.031 0.000 0.222 129 S C 1.781 176.316 174.600 -0.109 0.000 1.031 129 S CA 1.260 59.407 58.200 -0.089 0.000 0.993 129 S CB -0.505 62.612 63.200 -0.139 0.000 0.859 129 S HN 0.649 nan 8.310 nan 0.000 0.453 130 Y N 1.973 122.288 120.300 0.024 0.000 2.497 130 Y HA 0.015 4.544 4.550 -0.034 0.000 0.292 130 Y C 2.578 178.534 175.900 0.092 0.000 1.137 130 Y CA 0.714 58.868 58.100 0.089 0.000 1.285 130 Y CB -0.064 38.503 38.460 0.178 0.000 0.991 130 Y HN 0.200 nan 8.280 nan 0.000 0.556 131 Q N -0.002 119.917 119.800 0.198 0.000 2.245 131 Q HA -0.106 4.216 4.340 -0.031 0.000 0.201 131 Q C 1.827 177.884 176.000 0.095 0.000 0.955 131 Q CA 0.987 56.881 55.803 0.151 0.000 0.870 131 Q CB 0.029 28.830 28.738 0.104 0.000 0.945 131 Q HN 0.493 nan 8.270 nan 0.000 0.461 132 K N -0.233 120.196 120.400 0.048 0.000 2.007 132 K HA -0.044 4.258 4.320 -0.031 0.000 0.206 132 K C 2.188 178.791 176.600 0.006 0.000 1.047 132 K CA 1.065 57.356 56.287 0.007 0.000 0.937 132 K CB -0.064 32.416 32.500 -0.033 0.000 0.718 132 K HN -0.070 nan 8.250 nan 0.000 0.438 133 V N 1.141 121.051 119.914 -0.006 0.000 2.287 133 V HA -0.244 3.858 4.120 -0.031 0.000 0.248 133 V C 2.250 178.399 176.094 0.091 0.000 1.053 133 V CA 1.611 63.907 62.300 -0.008 0.000 1.027 133 V CB -0.387 31.391 31.823 -0.074 0.000 0.646 133 V HN 0.116 nan 8.190 nan 0.000 0.447 134 V N -0.199 119.847 119.914 0.221 0.000 2.358 134 V HA -0.213 3.889 4.120 -0.031 0.000 0.246 134 V C 2.641 178.811 176.094 0.127 0.000 1.047 134 V CA 1.808 64.306 62.300 0.330 0.000 1.035 134 V CB -0.900 31.126 31.823 0.338 0.000 0.658 134 V HN 0.560 nan 8.190 nan 0.000 0.452 135 A N 0.503 123.371 122.820 0.080 0.000 1.842 135 A HA -0.194 4.107 4.320 -0.031 0.000 0.217 135 A C 2.493 180.047 177.584 -0.050 0.000 1.206 135 A CA 2.321 54.368 52.037 0.017 0.000 0.630 135 A CB -1.648 17.363 19.000 0.017 0.000 0.839 135 A HN 0.547 nan 8.150 nan 0.000 0.447 136 G N -0.849 107.917 108.800 -0.057 0.000 2.663 136 G HA2 -0.301 3.640 3.960 -0.031 0.000 0.222 136 G HA3 -0.301 3.640 3.960 -0.031 0.000 0.222 136 G C 1.538 176.313 174.900 -0.208 0.000 1.146 136 G CA 1.820 46.858 45.100 -0.103 0.000 0.764 136 G HN 0.438 nan 8.290 nan 0.000 0.608 137 V N 1.306 121.044 119.914 -0.293 0.000 2.323 137 V HA -0.004 4.098 4.120 -0.031 0.000 0.244 137 V C 3.299 179.049 176.094 -0.573 0.000 1.041 137 V CA 1.851 63.772 62.300 -0.632 0.000 1.025 137 V CB -0.844 30.465 31.823 -0.858 0.000 0.656 137 V HN 0.518 nan 8.190 nan 0.000 0.451 138 A N 0.325 122.956 122.820 -0.314 0.000 2.139 138 A HA -0.247 4.054 4.320 -0.031 0.000 0.221 138 A C 1.971 179.484 177.584 -0.118 0.000 1.159 138 A CA 2.133 54.079 52.037 -0.151 0.000 0.662 138 A CB -0.556 18.432 19.000 -0.019 0.000 0.796 138 A HN 0.633 nan 8.150 nan 0.000 0.463 139 N N -0.054 118.546 118.700 -0.166 0.000 2.245 139 N HA 0.068 4.789 4.740 -0.031 0.000 0.185 139 N C 1.981 177.437 175.510 -0.092 0.000 1.036 139 N CA 1.436 54.424 53.050 -0.104 0.000 0.857 139 N CB -0.959 37.483 38.487 -0.075 0.000 1.015 139 N HN 0.335 nan 8.380 nan 0.000 0.436 140 A N 1.315 124.039 122.820 -0.159 0.000 2.023 140 A HA -0.160 4.141 4.320 -0.031 0.000 0.223 140 A C 2.138 179.664 177.584 -0.096 0.000 1.180 140 A CA 1.274 53.224 52.037 -0.144 0.000 0.659 140 A CB -0.857 17.990 19.000 -0.255 0.000 0.817 140 A HN 0.303 nan 8.150 nan 0.000 0.466 141 L N -2.056 119.040 121.223 -0.211 0.000 2.509 141 L HA 0.080 4.401 4.340 -0.031 0.000 0.222 141 L C 2.416 179.301 176.870 0.025 0.000 1.123 141 L CA 0.680 55.413 54.840 -0.178 0.000 0.856 141 L CB -0.095 41.650 42.059 -0.523 0.000 0.985 141 L HN 0.440 nan 8.230 nan 0.000 0.456 142 A N -2.086 120.716 122.820 -0.028 0.000 2.348 142 A HA -0.071 4.230 4.320 -0.031 0.000 0.224 142 A C 1.716 179.301 177.584 0.001 0.000 1.227 142 A CA 0.092 51.996 52.037 -0.221 0.000 0.885 142 A CB -0.454 18.342 19.000 -0.340 0.000 0.933 142 A HN 0.505 nan 8.150 nan 0.000 0.506 143 H N 0.013 119.097 119.070 0.022 0.000 2.284 143 H HA 0.150 4.686 4.556 -0.032 0.000 0.304 143 H C 1.387 176.807 175.328 0.154 0.000 1.069 143 H CA 1.446 57.533 56.048 0.064 0.000 1.327 143 H CB -0.017 29.779 29.762 0.055 0.000 1.387 143 H HN 0.177 nan 8.280 nan 0.000 0.498 144 K N 0.390 121.104 120.400 0.524 0.000 2.911 144 K HA -0.036 4.266 4.320 -0.031 0.000 0.239 144 K C 0.260 177.053 176.600 0.321 0.000 1.090 144 K CA -0.243 56.296 56.287 0.419 0.000 1.225 144 K CB -0.172 32.515 32.500 0.312 0.000 1.087 144 K HN 0.445 nan 8.250 nan 0.000 0.464 145 Y N 0.857 121.204 120.300 0.078 0.000 2.060 145 Y HA -0.286 4.250 4.550 -0.023 0.000 0.276 145 Y C 1.400 177.317 175.900 0.028 0.000 1.127 145 Y CA 1.290 59.392 58.100 0.002 0.000 1.104 145 Y CB -0.086 38.322 38.460 -0.088 0.000 0.983 145 Y HN 0.434 nan 8.280 nan 0.000 0.483 146 H N 0.000 119.136 119.070 0.109 0.000 2.539 146 H HA 0.000 4.540 4.556 -0.027 0.000 0.296 146 H CA 0.000 56.070 56.048 0.036 0.000 1.023 146 H CB 0.000 29.784 29.762 0.036 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496