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 2zlw_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 0.000 176.067 176.094 -0.045 0.000 1.182 1 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 Q N 1.265 121.039 119.800 -0.043 0.000 3.048 2 Q HA 0.587 4.908 4.340 -0.032 0.000 0.337 2 Q C -0.555 175.421 176.000 -0.039 0.000 0.845 2 Q CA -0.334 55.447 55.803 -0.037 0.000 0.942 2 Q CB 1.594 30.314 28.738 -0.029 0.000 1.454 2 Q HN 0.542 nan 8.270 nan 0.000 0.392 3 L N 0.148 121.342 121.223 -0.049 0.000 2.615 3 L HA 0.374 4.695 4.340 -0.032 0.000 0.155 3 L C 0.724 177.570 176.870 -0.039 0.000 1.194 3 L CA 0.443 55.253 54.840 -0.050 0.000 1.826 3 L CB 0.054 42.072 42.059 -0.068 0.000 2.324 3 L HN 0.420 nan 8.230 nan 0.000 0.520 4 S N -2.917 112.760 115.700 -0.039 0.000 2.565 4 S HA 0.517 4.968 4.470 -0.032 0.000 0.269 4 S C 0.428 175.011 174.600 -0.028 0.000 1.153 4 S CA -0.444 57.738 58.200 -0.030 0.000 0.835 4 S CB 0.730 63.915 63.200 -0.024 0.000 1.122 4 S HN 0.742 nan 8.310 nan 0.000 0.462 5 G N 1.650 110.436 108.800 -0.023 0.000 2.839 5 G HA2 -0.311 3.630 3.960 -0.032 0.000 0.221 5 G HA3 -0.311 3.630 3.960 -0.032 0.000 0.221 5 G C 1.030 175.920 174.900 -0.017 0.000 1.271 5 G CA 1.480 46.569 45.100 -0.019 0.000 0.789 5 G HN 0.839 nan 8.290 nan 0.000 0.659 6 E N 0.832 121.024 120.200 -0.014 0.000 2.284 6 E HA -0.143 4.188 4.350 -0.032 0.000 0.200 6 E C 2.370 178.961 176.600 -0.014 0.000 1.008 6 E CA 1.321 57.714 56.400 -0.011 0.000 0.829 6 E CB -0.125 29.569 29.700 -0.010 0.000 0.744 6 E HN 0.738 nan 8.360 nan 0.000 0.491 7 E N 0.197 120.383 120.200 -0.023 0.000 2.065 7 E HA -0.008 4.323 4.350 -0.032 0.000 0.191 7 E C 2.057 178.633 176.600 -0.039 0.000 0.960 7 E CA 0.140 56.521 56.400 -0.032 0.000 0.824 7 E CB -0.031 29.643 29.700 -0.043 0.000 0.793 7 E HN 0.071 nan 8.360 nan 0.000 0.459 8 K N 1.117 121.488 120.400 -0.048 0.000 2.059 8 K HA -0.213 4.088 4.320 -0.032 0.000 0.212 8 K C 2.220 178.801 176.600 -0.031 0.000 1.050 8 K CA 1.497 57.750 56.287 -0.057 0.000 0.927 8 K CB -0.271 32.197 32.500 -0.053 0.000 0.714 8 K HN 0.065 nan 8.250 nan 0.000 0.447 9 A N 1.133 123.944 122.820 -0.014 0.000 1.940 9 A HA -0.137 4.163 4.320 -0.032 0.000 0.219 9 A C 2.304 179.902 177.584 0.022 0.000 1.176 9 A CA 1.945 53.986 52.037 0.006 0.000 0.631 9 A CB -0.588 18.415 19.000 0.005 0.000 0.814 9 A HN 0.385 nan 8.150 nan 0.000 0.446 10 A N -0.781 122.050 122.820 0.018 0.000 1.930 10 A HA 0.158 4.459 4.320 -0.032 0.000 0.215 10 A C 2.192 179.826 177.584 0.083 0.000 1.176 10 A CA 1.346 53.405 52.037 0.037 0.000 0.632 10 A CB -0.745 18.268 19.000 0.020 0.000 0.819 10 A HN 0.309 nan 8.150 nan 0.000 0.445 11 V N 0.486 120.442 119.914 0.069 0.000 2.220 11 V HA -0.300 3.801 4.120 -0.032 0.000 0.246 11 V C 2.589 178.785 176.094 0.170 0.000 1.049 11 V CA 2.210 64.582 62.300 0.120 0.000 1.003 11 V CB -0.932 30.825 31.823 -0.110 0.000 0.634 11 V HN 0.586 nan 8.190 nan 0.000 0.444 12 L N 0.032 121.298 121.223 0.072 0.000 2.042 12 L HA -0.210 4.111 4.340 -0.032 0.000 0.210 12 L C 2.748 179.723 176.870 0.175 0.000 1.076 12 L CA 1.624 56.527 54.840 0.105 0.000 0.749 12 L CB -0.922 41.179 42.059 0.069 0.000 0.893 12 L HN 0.396 nan 8.230 nan 0.000 0.432 13 A N 0.167 123.061 122.820 0.123 0.000 1.883 13 A HA -0.254 4.047 4.320 -0.032 0.000 0.217 13 A C 2.241 179.890 177.584 0.109 0.000 1.186 13 A CA 2.085 54.186 52.037 0.106 0.000 0.624 13 A CB -0.731 18.313 19.000 0.073 0.000 0.822 13 A HN 0.353 nan 8.150 nan 0.000 0.444 14 L N -1.198 120.081 121.223 0.093 0.000 2.027 14 L HA -0.112 4.209 4.340 -0.032 0.000 0.206 14 L C 2.313 179.184 176.870 0.001 0.000 1.074 14 L CA 1.982 56.808 54.840 -0.023 0.000 0.745 14 L CB -0.669 41.308 42.059 -0.136 0.000 0.898 14 L HN 0.659 nan 8.230 nan 0.000 0.433 15 W N 1.056 122.352 121.300 -0.006 0.000 2.290 15 W HA -0.338 4.302 4.660 -0.034 0.000 0.318 15 W C 1.819 178.371 176.519 0.055 0.000 1.248 15 W CA 2.241 59.599 57.345 0.022 0.000 1.263 15 W CB -0.389 29.090 29.460 0.032 0.000 1.147 15 W HN 0.337 nan 8.180 nan 0.000 0.494 16 D N -0.152 120.390 120.400 0.237 0.000 2.332 16 D HA -0.204 4.416 4.640 -0.032 0.000 0.209 16 D C 1.556 177.900 176.300 0.073 0.000 0.988 16 D CA 1.549 55.646 54.000 0.162 0.000 0.912 16 D CB -0.350 40.541 40.800 0.153 0.000 0.899 16 D HN 0.272 nan 8.370 nan 0.000 0.477 17 K N -0.499 119.933 120.400 0.054 0.000 2.358 17 K HA 0.165 4.466 4.320 -0.032 0.000 0.200 17 K C -0.323 176.350 176.600 0.121 0.000 1.030 17 K CA -0.112 56.259 56.287 0.139 0.000 1.097 17 K CB 1.568 34.289 32.500 0.369 0.000 0.862 17 K HN -0.065 nan 8.250 nan 0.000 0.534 18 V N 2.687 122.501 119.914 -0.167 0.000 2.461 18 V HA 0.052 4.153 4.120 -0.032 0.000 0.275 18 V C 0.236 176.128 176.094 -0.336 0.000 1.047 18 V CA -0.753 61.324 62.300 -0.372 0.000 0.955 18 V CB 1.043 32.242 31.823 -1.040 0.000 0.988 18 V HN 0.233 nan 8.190 nan 0.000 0.471 19 N N 4.254 122.799 118.700 -0.258 0.000 2.868 19 N HA 0.091 4.812 4.740 -0.032 0.000 0.252 19 N C 1.192 176.604 175.510 -0.163 0.000 1.130 19 N CA -0.010 52.929 53.050 -0.185 0.000 1.026 19 N CB 0.458 38.828 38.487 -0.195 0.000 1.335 19 N HN 0.705 nan 8.380 nan 0.000 0.516 20 E N 0.935 121.071 120.200 -0.107 0.000 2.164 20 E HA -0.326 4.005 4.350 -0.032 0.000 0.206 20 E C 1.164 177.767 176.600 0.006 0.000 1.032 20 E CA 1.642 58.042 56.400 0.002 0.000 0.832 20 E CB 0.205 30.001 29.700 0.160 0.000 0.742 20 E HN 0.728 nan 8.360 nan 0.000 0.460 21 E N 0.882 121.077 120.200 -0.009 0.000 2.006 21 E HA -0.238 4.093 4.350 -0.032 0.000 0.192 21 E C 2.135 178.713 176.600 -0.037 0.000 0.993 21 E CA 1.325 57.717 56.400 -0.013 0.000 0.808 21 E CB -0.063 29.628 29.700 -0.015 0.000 0.764 21 E HN 0.215 nan 8.360 nan 0.000 0.449 22 E N -0.305 119.852 120.200 -0.073 0.000 2.204 22 E HA -0.140 4.191 4.350 -0.032 0.000 0.194 22 E C 1.945 178.489 176.600 -0.094 0.000 0.989 22 E CA 1.134 57.482 56.400 -0.087 0.000 0.824 22 E CB 0.294 29.915 29.700 -0.132 0.000 0.756 22 E HN 0.230 nan 8.360 nan 0.000 0.477 23 V N -0.177 119.652 119.914 -0.142 0.000 2.599 23 V HA 0.010 4.111 4.120 -0.032 0.000 0.245 23 V C 2.297 178.362 176.094 -0.049 0.000 1.046 23 V CA 1.300 63.526 62.300 -0.122 0.000 1.065 23 V CB -0.164 31.530 31.823 -0.216 0.000 0.703 23 V HN 0.424 nan 8.190 nan 0.000 0.464 24 G N 0.748 109.531 108.800 -0.029 0.000 2.446 24 G HA2 -0.180 3.761 3.960 -0.032 0.000 0.217 24 G HA3 -0.180 3.761 3.960 -0.032 0.000 0.217 24 G C 1.632 176.541 174.900 0.014 0.000 1.168 24 G CA 1.083 46.192 45.100 0.015 0.000 0.771 24 G HN 0.556 nan 8.290 nan 0.000 0.551 25 G N 0.375 109.177 108.800 0.003 0.000 2.421 25 G HA2 -0.172 3.769 3.960 -0.032 0.000 0.216 25 G HA3 -0.172 3.769 3.960 -0.032 0.000 0.216 25 G C 1.546 176.445 174.900 -0.001 0.000 1.171 25 G CA 1.239 46.339 45.100 -0.000 0.000 0.775 25 G HN 0.547 nan 8.290 nan 0.000 0.543 26 E N 0.514 120.717 120.200 0.005 0.000 2.031 26 E HA -0.065 4.266 4.350 -0.032 0.000 0.193 26 E C 2.774 179.372 176.600 -0.005 0.000 0.994 26 E CA 1.225 57.628 56.400 0.005 0.000 0.800 26 E CB -0.331 29.394 29.700 0.042 0.000 0.752 26 E HN 0.303 nan 8.360 nan 0.000 0.447 27 A N 1.657 124.478 122.820 0.002 0.000 1.849 27 A HA -0.238 4.063 4.320 -0.032 0.000 0.217 27 A C 2.328 179.925 177.584 0.022 0.000 1.202 27 A CA 1.677 53.717 52.037 0.005 0.000 0.629 27 A CB -1.086 17.912 19.000 -0.003 0.000 0.834 27 A HN 0.458 nan 8.150 nan 0.000 0.447 28 L N -0.858 120.383 121.223 0.029 0.000 2.083 28 L HA -0.149 4.172 4.340 -0.032 0.000 0.209 28 L C 2.600 179.460 176.870 -0.016 0.000 1.083 28 L CA 1.718 56.573 54.840 0.026 0.000 0.752 28 L CB -0.882 41.196 42.059 0.031 0.000 0.899 28 L HN 0.532 nan 8.230 nan 0.000 0.433 29 G N -0.725 108.063 108.800 -0.020 0.000 2.408 29 G HA2 -0.247 3.693 3.960 -0.032 0.000 0.217 29 G HA3 -0.247 3.693 3.960 -0.032 0.000 0.217 29 G C 1.627 176.497 174.900 -0.050 0.000 1.150 29 G CA 0.214 45.294 45.100 -0.034 0.000 0.776 29 G HN 0.317 nan 8.290 nan 0.000 0.542 30 R N -0.732 119.739 120.500 -0.049 0.000 2.316 30 R HA 0.153 4.474 4.340 -0.032 0.000 0.202 30 R C 2.130 178.368 176.300 -0.104 0.000 1.029 30 R CA 0.069 56.120 56.100 -0.082 0.000 1.018 30 R CB -0.123 30.136 30.300 -0.070 0.000 0.888 30 R HN 0.334 nan 8.270 nan 0.000 0.471 31 L N 0.358 121.560 121.223 -0.036 0.000 2.102 31 L HA -0.019 4.302 4.340 -0.032 0.000 0.202 31 L C 1.699 178.528 176.870 -0.068 0.000 1.076 31 L CA 1.583 56.436 54.840 0.022 0.000 0.761 31 L CB -0.185 41.942 42.059 0.113 0.000 0.921 31 L HN 0.083 nan 8.230 nan 0.000 0.444 32 L N -1.551 119.638 121.223 -0.057 0.000 2.275 32 L HA -0.121 4.200 4.340 -0.032 0.000 0.215 32 L C 2.200 179.004 176.870 -0.110 0.000 1.119 32 L CA 0.459 55.265 54.840 -0.057 0.000 0.790 32 L CB -0.545 41.500 42.059 -0.023 0.000 0.919 32 L HN 0.121 nan 8.230 nan 0.000 0.443 33 V N -1.264 118.565 119.914 -0.141 0.000 2.725 33 V HA -0.082 4.019 4.120 -0.032 0.000 0.247 33 V C 2.120 178.067 176.094 -0.244 0.000 1.058 33 V CA 0.776 62.985 62.300 -0.152 0.000 1.080 33 V CB 0.768 32.521 31.823 -0.117 0.000 0.713 33 V HN 0.172 nan 8.190 nan 0.000 0.465 34 V N -1.732 117.937 119.914 -0.407 0.000 2.685 34 V HA 0.036 4.137 4.120 -0.032 0.000 0.244 34 V C 0.756 176.329 176.094 -0.869 0.000 1.054 34 V CA 0.884 62.786 62.300 -0.662 0.000 1.076 34 V CB -0.345 30.899 31.823 -0.965 0.000 0.725 34 V HN 0.566 nan 8.190 nan 0.000 0.467 35 Y N 0.837 120.845 120.300 -0.486 0.000 2.635 35 Y HA 0.396 4.925 4.550 -0.035 0.000 0.373 35 Y C -1.585 173.653 175.900 -1.103 0.000 1.000 35 Y CA -3.508 53.880 58.100 -1.186 0.000 1.219 35 Y CB -0.226 37.564 38.460 -1.118 0.000 1.294 35 Y HN 0.181 nan 8.280 nan 0.000 0.612 36 P HA -0.247 nan 4.420 nan 0.000 0.218 36 P C 1.261 178.542 177.300 -0.032 0.000 1.147 36 P CA 1.926 64.923 63.100 -0.173 0.000 0.827 36 P CB -0.092 31.589 31.700 -0.032 0.000 0.778 37 W N 1.216 122.619 121.300 0.171 0.000 2.387 37 W HA -0.137 4.499 4.660 -0.040 0.000 0.272 37 W C 1.583 178.265 176.519 0.271 0.000 1.224 37 W CA 1.719 59.171 57.345 0.177 0.000 1.210 37 W CB -2.671 26.883 29.460 0.158 0.000 1.125 37 W HN -0.025 nan 8.180 nan 0.000 0.572 38 T N -1.635 112.951 114.554 0.052 0.000 3.007 38 T HA -0.157 4.174 4.350 -0.032 0.000 0.270 38 T C 1.498 176.470 174.700 0.454 0.000 1.107 38 T CA 1.465 63.746 62.100 0.302 0.000 1.118 38 T CB -0.525 68.428 68.868 0.141 0.000 0.889 38 T HN 0.464 nan 8.240 nan 0.000 0.506 39 Q N 0.711 120.683 119.800 0.286 0.000 2.224 39 Q HA -0.008 4.313 4.340 -0.032 0.000 0.203 39 Q C 2.417 178.541 176.000 0.206 0.000 0.970 39 Q CA 1.006 56.967 55.803 0.264 0.000 0.865 39 Q CB -0.284 28.539 28.738 0.141 0.000 0.922 39 Q HN 0.553 nan 8.270 nan 0.000 0.445 40 R N 0.351 120.940 120.500 0.149 0.000 2.170 40 R HA -0.160 4.161 4.340 -0.032 0.000 0.242 40 R C 0.473 176.598 176.300 -0.292 0.000 1.145 40 R CA 1.260 57.294 56.100 -0.109 0.000 0.984 40 R CB -0.004 30.144 30.300 -0.254 0.000 0.869 40 R HN 0.163 nan 8.270 nan 0.000 0.455 41 F N -1.267 118.593 119.950 -0.150 0.000 2.660 41 F HA 0.267 4.789 4.527 -0.008 0.000 0.297 41 F C -0.163 175.105 175.800 -0.886 0.000 1.132 41 F CA -0.154 57.576 58.000 -0.449 0.000 1.372 41 F CB 0.376 39.060 39.000 -0.527 0.000 1.003 41 F HN -0.085 nan 8.300 nan 0.000 0.524 42 F N -0.982 118.879 119.950 -0.149 0.000 2.875 42 F HA 0.175 4.682 4.527 -0.034 0.000 0.334 42 F C 1.048 176.578 175.800 -0.450 0.000 1.228 42 F CA -0.429 57.237 58.000 -0.557 0.000 1.094 42 F CB 0.186 38.819 39.000 -0.612 0.000 1.239 42 F HN -0.132 nan 8.300 nan 0.000 0.509 43 D N 0.324 120.662 120.400 -0.104 0.000 2.384 43 D HA -0.109 4.512 4.640 -0.032 0.000 0.222 43 D C 1.992 178.302 176.300 0.017 0.000 0.976 43 D CA 1.227 55.211 54.000 -0.026 0.000 0.915 43 D CB 0.151 40.931 40.800 -0.033 0.000 0.896 43 D HN 0.310 nan 8.370 nan 0.000 0.523 44 S N -1.051 114.645 115.700 -0.007 0.000 2.634 44 S HA 0.098 4.549 4.470 -0.032 0.000 0.221 44 S C 1.224 176.090 174.600 0.443 0.000 0.952 44 S CA -0.454 57.838 58.200 0.153 0.000 0.930 44 S CB -0.606 62.679 63.200 0.142 0.000 0.780 44 S HN 0.255 nan 8.310 nan 0.000 0.498 45 F N 1.296 121.305 119.950 0.098 0.000 2.678 45 F HA 0.375 4.898 4.527 -0.006 0.000 0.305 45 F C 1.884 177.715 175.800 0.051 0.000 1.090 45 F CA -0.261 57.784 58.000 0.075 0.000 1.272 45 F CB 0.493 39.539 39.000 0.077 0.000 1.060 45 F HN 0.541 nan 8.300 nan 0.000 0.576 46 G N 1.142 110.079 108.800 0.229 0.000 2.554 46 G HA2 -0.288 3.653 3.960 -0.032 0.000 0.253 46 G HA3 -0.288 3.653 3.960 -0.032 0.000 0.253 46 G C -0.790 174.176 174.900 0.111 0.000 1.172 46 G CA -0.297 44.883 45.100 0.135 0.000 0.950 46 G HN 0.157 nan 8.290 nan 0.000 0.557 47 D N 1.964 122.415 120.400 0.085 0.000 2.374 47 D HA 0.480 5.101 4.640 -0.032 0.000 0.240 47 D C 1.188 177.528 176.300 0.067 0.000 1.229 47 D CA -0.023 54.015 54.000 0.064 0.000 0.895 47 D CB -0.006 40.820 40.800 0.043 0.000 1.046 47 D HN 0.403 nan 8.370 nan 0.000 0.498 48 L N 2.601 123.864 121.223 0.067 0.000 3.017 48 L HA 0.151 4.472 4.340 -0.032 0.000 0.255 48 L C 1.862 178.754 176.870 0.037 0.000 1.247 48 L CA -0.340 54.535 54.840 0.058 0.000 1.038 48 L CB 0.180 42.285 42.059 0.077 0.000 1.380 48 L HN 0.166 nan 8.230 nan 0.000 0.548 49 S N 1.361 117.080 115.700 0.031 0.000 2.378 49 S HA -0.148 4.303 4.470 -0.032 0.000 0.221 49 S C 0.717 175.324 174.600 0.011 0.000 1.037 49 S CA 1.837 60.050 58.200 0.021 0.000 1.069 49 S CB -0.239 62.972 63.200 0.019 0.000 1.006 49 S HN 0.766 nan 8.310 nan 0.000 0.423 50 N N 0.301 119.005 118.700 0.006 0.000 2.402 50 N HA 0.403 5.124 4.740 -0.032 0.000 0.294 50 N C -2.399 173.105 175.510 -0.010 0.000 1.203 50 N CA -1.846 51.202 53.050 -0.003 0.000 0.838 50 N CB 0.926 39.411 38.487 -0.003 0.000 1.306 50 N HN -0.104 nan 8.380 nan 0.000 0.510 51 P HA -0.228 nan 4.420 nan 0.000 0.213 51 P C 1.512 178.798 177.300 -0.023 0.000 1.176 51 P CA 2.035 65.118 63.100 -0.028 0.000 0.919 51 P CB -0.545 31.134 31.700 -0.036 0.000 0.791 52 G N 0.388 109.176 108.800 -0.020 0.000 2.556 52 G HA2 -0.335 3.606 3.960 -0.032 0.000 0.220 52 G HA3 -0.335 3.606 3.960 -0.032 0.000 0.220 52 G C 1.838 176.731 174.900 -0.012 0.000 1.156 52 G CA 1.762 46.852 45.100 -0.017 0.000 0.766 52 G HN 0.474 nan 8.290 nan 0.000 0.583 53 A N -0.373 122.443 122.820 -0.006 0.000 1.930 53 A HA 0.247 4.548 4.320 -0.032 0.000 0.215 53 A C 2.604 180.190 177.584 0.004 0.000 1.176 53 A CA 1.550 53.588 52.037 0.000 0.000 0.632 53 A CB -0.422 18.582 19.000 0.007 0.000 0.819 53 A HN 0.272 nan 8.150 nan 0.000 0.445 54 V N 0.503 120.419 119.914 0.003 0.000 2.287 54 V HA -0.326 3.774 4.120 -0.032 0.000 0.248 54 V C 2.694 178.785 176.094 -0.006 0.000 1.053 54 V CA 2.173 64.477 62.300 0.006 0.000 1.027 54 V CB -0.732 31.089 31.823 -0.002 0.000 0.646 54 V HN 0.526 nan 8.190 nan 0.000 0.447 55 M N 0.496 120.087 119.600 -0.015 0.000 2.213 55 M HA -0.043 4.418 4.480 -0.032 0.000 0.263 55 M C 2.146 178.435 176.300 -0.019 0.000 1.062 55 M CA 1.969 57.257 55.300 -0.020 0.000 1.105 55 M CB -1.661 30.924 32.600 -0.025 0.000 1.385 55 M HN 0.451 nan 8.290 nan 0.000 0.417 56 G N 0.421 109.211 108.800 -0.016 0.000 2.920 56 G HA2 -0.091 3.850 3.960 -0.032 0.000 0.208 56 G HA3 -0.091 3.850 3.960 -0.032 0.000 0.208 56 G C 0.580 175.469 174.900 -0.020 0.000 1.159 56 G CA -0.203 44.886 45.100 -0.017 0.000 0.784 56 G HN 0.368 nan 8.290 nan 0.000 0.535 57 N N 0.963 119.651 118.700 -0.020 0.000 2.442 57 N HA 0.154 4.875 4.740 -0.032 0.000 0.265 57 N C -1.571 173.900 175.510 -0.065 0.000 1.138 57 N CA -1.645 51.388 53.050 -0.028 0.000 0.956 57 N CB 2.043 40.528 38.487 -0.004 0.000 1.067 57 N HN -0.126 nan 8.380 nan 0.000 0.474 58 P HA -0.091 nan 4.420 nan 0.000 0.216 58 P C 0.685 177.881 177.300 -0.173 0.000 1.150 58 P CA 1.482 64.525 63.100 -0.096 0.000 0.837 58 P CB 0.361 32.016 31.700 -0.075 0.000 0.786 59 K N -0.919 119.299 120.400 -0.302 0.000 2.432 59 K HA 0.038 4.339 4.320 -0.032 0.000 0.196 59 K C 1.581 177.758 176.600 -0.705 0.000 1.038 59 K CA 0.605 56.507 56.287 -0.642 0.000 0.986 59 K CB -0.167 31.672 32.500 -1.102 0.000 0.782 59 K HN 0.085 nan 8.250 nan 0.000 0.485 60 V N 1.185 120.907 119.914 -0.320 0.000 2.725 60 V HA -0.106 3.995 4.120 -0.032 0.000 0.247 60 V C 1.857 177.922 176.094 -0.047 0.000 1.058 60 V CA 1.292 63.529 62.300 -0.105 0.000 1.080 60 V CB -0.114 31.695 31.823 -0.023 0.000 0.713 60 V HN 0.209 nan 8.190 nan 0.000 0.465 61 K N 0.648 121.010 120.400 -0.063 0.000 2.116 61 K HA 0.058 4.359 4.320 -0.032 0.000 0.203 61 K C 2.290 178.879 176.600 -0.019 0.000 1.052 61 K CA 1.238 57.505 56.287 -0.032 0.000 0.952 61 K CB -0.255 32.224 32.500 -0.036 0.000 0.729 61 K HN 0.418 nan 8.250 nan 0.000 0.446 62 A N 0.961 123.755 122.820 -0.042 0.000 1.930 62 A HA -0.199 4.102 4.320 -0.032 0.000 0.217 62 A C 1.949 179.567 177.584 0.056 0.000 1.175 62 A CA 1.664 53.693 52.037 -0.013 0.000 0.627 62 A CB -0.567 18.404 19.000 -0.049 0.000 0.815 62 A HN 0.329 nan 8.150 nan 0.000 0.443 63 H N -0.796 118.257 119.070 -0.029 0.000 2.355 63 H HA 0.132 4.677 4.556 -0.018 0.000 0.303 63 H C 2.191 177.593 175.328 0.124 0.000 1.061 63 H CA 1.505 57.607 56.048 0.090 0.000 1.368 63 H CB -0.633 29.238 29.762 0.182 0.000 1.412 63 H HN 0.304 nan 8.280 nan 0.000 0.523 64 G N 1.249 110.085 108.800 0.061 0.000 2.556 64 G HA2 -0.380 3.560 3.960 -0.032 0.000 0.220 64 G HA3 -0.380 3.560 3.960 -0.032 0.000 0.220 64 G C 1.745 176.663 174.900 0.030 0.000 1.156 64 G CA 1.062 46.178 45.100 0.026 0.000 0.766 64 G HN 0.389 nan 8.290 nan 0.000 0.583 65 K N 1.073 121.494 120.400 0.035 0.000 2.280 65 K HA -0.082 4.219 4.320 -0.032 0.000 0.202 65 K C 2.821 179.482 176.600 0.102 0.000 1.047 65 K CA 1.746 58.071 56.287 0.064 0.000 0.942 65 K CB -0.202 32.322 32.500 0.040 0.000 0.739 65 K HN 0.408 nan 8.250 nan 0.000 0.457 66 K N 0.451 120.881 120.400 0.051 0.000 2.076 66 K HA 0.002 4.303 4.320 -0.032 0.000 0.204 66 K C 2.153 178.834 176.600 0.135 0.000 1.051 66 K CA 1.188 57.523 56.287 0.080 0.000 0.949 66 K CB -1.021 31.502 32.500 0.038 0.000 0.726 66 K HN 0.031 nan 8.250 nan 0.000 0.443 67 V N 1.319 121.258 119.914 0.042 0.000 2.252 67 V HA -0.263 3.837 4.120 -0.032 0.000 0.249 67 V C 2.497 178.818 176.094 0.379 0.000 1.056 67 V CA 1.771 64.175 62.300 0.173 0.000 1.022 67 V CB -0.325 31.584 31.823 0.145 0.000 0.641 67 V HN 0.511 nan 8.190 nan 0.000 0.445 68 L N -0.596 120.835 121.223 0.345 0.000 2.141 68 L HA -0.173 4.147 4.340 -0.032 0.000 0.209 68 L C 2.409 179.602 176.870 0.539 0.000 1.094 68 L CA 2.295 57.410 54.840 0.458 0.000 0.763 68 L CB -1.476 40.746 42.059 0.271 0.000 0.908 68 L HN 0.559 nan 8.230 nan 0.000 0.437 69 H N -1.217 118.044 119.070 0.319 0.000 2.421 69 H HA -0.137 4.400 4.556 -0.032 0.000 0.298 69 H C 2.495 177.968 175.328 0.243 0.000 1.087 69 H CA 1.790 58.008 56.048 0.282 0.000 1.330 69 H CB 0.351 30.222 29.762 0.180 0.000 1.388 69 H HN 0.167 nan 8.280 nan 0.000 0.526 70 S N -1.205 114.672 115.700 0.296 0.000 2.406 70 S HA -0.099 4.352 4.470 -0.032 0.000 0.228 70 S C 1.835 176.548 174.600 0.188 0.000 1.020 70 S CA 0.887 59.202 58.200 0.193 0.000 0.965 70 S CB -0.442 62.921 63.200 0.271 0.000 0.798 70 S HN 0.451 nan 8.310 nan 0.000 0.488 71 F N 1.837 121.904 119.950 0.196 0.000 2.134 71 F HA 0.065 4.571 4.527 -0.034 0.000 0.299 71 F C 2.578 178.217 175.800 -0.267 0.000 1.097 71 F CA 1.132 59.188 58.000 0.093 0.000 1.264 71 F CB -0.869 38.256 39.000 0.209 0.000 1.001 71 F HN 0.347 nan 8.300 nan 0.000 0.479 72 G N -0.357 108.394 108.800 -0.081 0.000 2.469 72 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.219 72 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.219 72 G C 1.625 176.350 174.900 -0.291 0.000 1.150 72 G CA 0.995 45.822 45.100 -0.454 0.000 0.763 72 G HN 0.230 nan 8.290 nan 0.000 0.561 73 E N 0.527 120.621 120.200 -0.176 0.000 2.058 73 E HA -0.106 4.225 4.350 -0.032 0.000 0.194 73 E C 2.813 179.380 176.600 -0.055 0.000 0.997 73 E CA 1.222 57.562 56.400 -0.099 0.000 0.801 73 E CB -0.852 28.690 29.700 -0.264 0.000 0.746 73 E HN 0.387 nan 8.360 nan 0.000 0.450 74 G N 0.831 109.552 108.800 -0.131 0.000 2.408 74 G HA2 -0.176 3.764 3.960 -0.032 0.000 0.217 74 G HA3 -0.176 3.764 3.960 -0.032 0.000 0.217 74 G C 1.797 176.612 174.900 -0.143 0.000 1.150 74 G CA 0.760 45.840 45.100 -0.033 0.000 0.776 74 G HN 0.183 nan 8.290 nan 0.000 0.542 75 V N 0.701 120.397 119.914 -0.363 0.000 2.626 75 V HA -0.085 4.016 4.120 -0.032 0.000 0.252 75 V C 1.669 177.389 176.094 -0.622 0.000 1.067 75 V CA 1.201 63.153 62.300 -0.581 0.000 1.081 75 V CB -0.558 30.644 31.823 -1.034 0.000 0.686 75 V HN 0.471 nan 8.190 nan 0.000 0.468 76 H N -0.757 118.126 119.070 -0.311 0.000 2.507 76 H HA 0.319 4.855 4.556 -0.032 0.000 0.294 76 H C 0.101 175.058 175.328 -0.619 0.000 1.064 76 H CA 0.145 55.962 56.048 -0.386 0.000 1.138 76 H CB 0.115 29.646 29.762 -0.386 0.000 1.515 76 H HN 0.514 nan 8.280 nan 0.000 0.547 77 H N 0.486 119.502 119.070 -0.090 0.000 3.407 77 H HA 0.098 4.635 4.556 -0.032 0.000 0.222 77 H C 1.137 176.411 175.328 -0.089 0.000 1.357 77 H CA -0.016 55.981 56.048 -0.086 0.000 1.145 77 H CB 0.042 29.733 29.762 -0.117 0.000 2.622 77 H HN 0.205 nan 8.280 nan 0.000 0.556 78 L N -0.107 121.096 121.223 -0.034 0.000 2.642 78 L HA -0.087 4.234 4.340 -0.032 0.000 0.236 78 L C 1.302 178.158 176.870 -0.023 0.000 1.169 78 L CA 1.079 55.894 54.840 -0.043 0.000 0.851 78 L CB 0.027 42.037 42.059 -0.082 0.000 0.968 78 L HN 0.232 nan 8.230 nan 0.000 0.453 79 D N -1.003 119.397 120.400 -0.001 0.000 2.379 79 D HA -0.077 4.543 4.640 -0.032 0.000 0.218 79 D C 1.012 177.311 176.300 -0.002 0.000 1.006 79 D CA 0.435 54.432 54.000 -0.004 0.000 0.893 79 D CB 0.154 40.955 40.800 0.001 0.000 1.019 79 D HN 0.357 nan 8.370 nan 0.000 0.503 80 N N 0.880 119.590 118.700 0.016 0.000 2.538 80 N HA 0.064 4.785 4.740 -0.032 0.000 0.291 80 N C 0.851 176.333 175.510 -0.046 0.000 1.323 80 N CA -0.253 52.783 53.050 -0.023 0.000 0.934 80 N CB 0.401 38.864 38.487 -0.040 0.000 1.255 80 N HN -0.140 nan 8.380 nan 0.000 0.509 81 L N 1.789 123.004 121.223 -0.014 0.000 1.989 81 L HA -0.173 4.148 4.340 -0.032 0.000 0.211 81 L C 2.939 179.836 176.870 0.044 0.000 1.071 81 L CA 2.017 56.881 54.840 0.040 0.000 0.749 81 L CB -0.872 41.204 42.059 0.029 0.000 0.890 81 L HN 0.341 nan 8.230 nan 0.000 0.431 82 K N -0.443 119.922 120.400 -0.059 0.000 2.281 82 K HA -0.025 4.275 4.320 -0.032 0.000 0.203 82 K C 2.038 178.610 176.600 -0.047 0.000 1.046 82 K CA 1.439 57.641 56.287 -0.142 0.000 0.938 82 K CB -1.536 30.752 32.500 -0.353 0.000 0.737 82 K HN 0.568 nan 8.250 nan 0.000 0.458 83 G N -0.184 108.588 108.800 -0.047 0.000 2.471 83 G HA2 -0.086 3.855 3.960 -0.032 0.000 0.211 83 G HA3 -0.086 3.855 3.960 -0.032 0.000 0.211 83 G C 1.907 176.747 174.900 -0.099 0.000 1.194 83 G CA 1.131 46.201 45.100 -0.049 0.000 0.816 83 G HN 0.421 nan 8.290 nan 0.000 0.545 84 T N 0.884 115.320 114.554 -0.196 0.000 2.848 84 T HA -0.139 4.191 4.350 -0.032 0.000 0.269 84 T C 1.501 175.898 174.700 -0.506 0.000 1.081 84 T CA 1.165 63.017 62.100 -0.414 0.000 1.125 84 T CB -0.294 68.234 68.868 -0.566 0.000 0.848 84 T HN 0.283 nan 8.240 nan 0.000 0.503 85 F N -0.439 119.441 119.950 -0.117 0.000 2.706 85 F HA 0.522 5.029 4.527 -0.033 0.000 0.313 85 F C 2.108 177.883 175.800 -0.041 0.000 1.096 85 F CA -0.371 57.568 58.000 -0.102 0.000 1.219 85 F CB -0.053 38.849 39.000 -0.163 0.000 1.051 85 F HN 0.037 nan 8.300 nan 0.000 0.568 86 A N 0.774 123.669 122.820 0.125 0.000 1.884 86 A HA -0.230 4.071 4.320 -0.032 0.000 0.219 86 A C 2.245 179.897 177.584 0.114 0.000 1.197 86 A CA 2.083 54.201 52.037 0.136 0.000 0.637 86 A CB -1.101 17.961 19.000 0.103 0.000 0.827 86 A HN 0.269 nan 8.150 nan 0.000 0.450 87 A N -1.644 121.220 122.820 0.075 0.000 2.261 87 A HA 0.452 4.753 4.320 -0.032 0.000 0.208 87 A C 1.624 179.273 177.584 0.108 0.000 1.223 87 A CA 0.578 52.655 52.037 0.066 0.000 0.833 87 A CB -0.391 18.628 19.000 0.032 0.000 0.830 87 A HN 0.489 nan 8.150 nan 0.000 0.483 88 L N -2.295 119.031 121.223 0.172 0.000 2.642 88 L HA 0.057 4.378 4.340 -0.032 0.000 0.233 88 L C 2.562 179.637 176.870 0.342 0.000 1.077 88 L CA 0.854 55.856 54.840 0.269 0.000 0.879 88 L CB 0.043 42.305 42.059 0.337 0.000 1.151 88 L HN 0.487 nan 8.230 nan 0.000 0.495 89 S N 1.064 116.890 115.700 0.211 0.000 2.343 89 S HA -0.242 4.209 4.470 -0.032 0.000 0.219 89 S C 1.782 176.482 174.600 0.168 0.000 1.033 89 S CA 2.033 60.362 58.200 0.214 0.000 1.014 89 S CB -0.118 63.202 63.200 0.200 0.000 0.915 89 S HN 0.607 nan 8.310 nan 0.000 0.435 90 E N 0.879 121.124 120.200 0.076 0.000 2.114 90 E HA -0.230 4.101 4.350 -0.032 0.000 0.199 90 E C 2.059 178.640 176.600 -0.032 0.000 1.008 90 E CA 1.687 58.076 56.400 -0.019 0.000 0.810 90 E CB -0.745 28.949 29.700 -0.010 0.000 0.739 90 E HN 0.499 nan 8.360 nan 0.000 0.456 91 L N 0.691 121.935 121.223 0.035 0.000 2.131 91 L HA -0.130 4.191 4.340 -0.032 0.000 0.210 91 L C 1.645 178.429 176.870 -0.144 0.000 1.092 91 L CA 2.032 56.834 54.840 -0.062 0.000 0.759 91 L CB -0.395 41.615 42.059 -0.081 0.000 0.903 91 L HN 0.155 nan 8.230 nan 0.000 0.435 92 H N -3.171 115.941 119.070 0.070 0.000 2.486 92 H HA 0.061 4.599 4.556 -0.030 0.000 0.287 92 H C 2.179 177.576 175.328 0.114 0.000 1.010 92 H CA 1.116 57.277 56.048 0.188 0.000 1.324 92 H CB -0.367 29.646 29.762 0.417 0.000 1.446 92 H HN 0.441 nan 8.280 nan 0.000 0.537 93 C N 0.414 119.637 119.300 -0.129 0.000 2.563 93 C HA 0.030 4.471 4.460 -0.032 0.000 0.268 93 C C 1.454 176.111 174.990 -0.554 0.000 1.365 93 C CA 0.531 59.137 59.018 -0.687 0.000 1.754 93 C CB -0.424 26.430 27.740 -1.476 0.000 1.932 93 C HN 0.518 nan 8.230 nan 0.000 0.536 94 D N -0.028 120.092 120.400 -0.467 0.000 3.012 94 D HA 0.031 4.652 4.640 -0.032 0.000 0.284 94 D C 1.789 177.754 176.300 -0.559 0.000 1.259 94 D CA 0.364 54.050 54.000 -0.523 0.000 1.036 94 D CB -0.208 40.441 40.800 -0.252 0.000 1.167 94 D HN 0.234 nan 8.370 nan 0.000 0.429 95 K N 0.860 121.095 120.400 -0.274 0.000 2.217 95 K HA 0.077 4.378 4.320 -0.032 0.000 0.202 95 K C 2.199 178.744 176.600 -0.090 0.000 1.051 95 K CA 0.512 56.710 56.287 -0.148 0.000 0.952 95 K CB 0.134 32.579 32.500 -0.090 0.000 0.736 95 K HN 0.227 nan 8.250 nan 0.000 0.453 96 L N -1.342 119.822 121.223 -0.100 0.000 2.500 96 L HA 0.148 4.469 4.340 -0.032 0.000 0.219 96 L C 0.004 177.035 176.870 0.269 0.000 1.057 96 L CA -0.082 54.806 54.840 0.081 0.000 0.854 96 L CB -0.154 41.938 42.059 0.054 0.000 1.078 96 L HN 0.248 nan 8.230 nan 0.000 0.480 97 H N -0.072 119.105 119.070 0.178 0.000 2.826 97 H HA -0.103 4.430 4.556 -0.038 0.000 0.306 97 H C -0.069 175.462 175.328 0.339 0.000 1.235 97 H CA 0.146 56.323 56.048 0.215 0.000 1.150 97 H CB -1.936 27.914 29.762 0.147 0.000 1.409 97 H HN 0.046 nan 8.280 nan 0.000 0.420 98 V N 0.870 121.026 119.914 0.403 0.000 2.924 98 V HA -0.001 4.100 4.120 -0.032 0.000 0.305 98 V C 1.283 177.393 176.094 0.028 0.000 1.073 98 V CA 0.014 62.378 62.300 0.107 0.000 1.098 98 V CB 1.703 33.510 31.823 -0.028 0.000 1.000 98 V HN 0.323 nan 8.190 nan 0.000 0.484 99 D N 4.310 124.591 120.400 -0.198 0.000 2.304 99 D HA 0.173 4.794 4.640 -0.032 0.000 0.250 99 D C -1.735 174.065 176.300 -0.834 0.000 1.107 99 D CA -1.642 52.164 54.000 -0.324 0.000 0.885 99 D CB 2.188 42.882 40.800 -0.177 0.000 1.192 99 D HN 0.199 nan 8.370 nan 0.000 0.436 100 P HA -0.165 nan 4.420 nan 0.000 0.216 100 P C 0.917 177.743 177.300 -0.789 0.000 1.154 100 P CA 1.106 63.525 63.100 -1.136 0.000 0.865 100 P CB 0.244 31.578 31.700 -0.610 0.000 0.789 101 E N -1.178 118.745 120.200 -0.462 0.000 2.333 101 E HA -0.138 4.193 4.350 -0.032 0.000 0.198 101 E C 1.455 177.915 176.600 -0.233 0.000 1.007 101 E CA 0.469 56.711 56.400 -0.263 0.000 0.845 101 E CB -0.390 29.202 29.700 -0.180 0.000 0.766 101 E HN 0.321 nan 8.360 nan 0.000 0.507 102 N N 0.054 118.541 118.700 -0.356 0.000 2.396 102 N HA -0.099 4.622 4.740 -0.032 0.000 0.180 102 N C 1.354 176.839 175.510 -0.041 0.000 1.028 102 N CA 0.677 53.620 53.050 -0.179 0.000 0.893 102 N CB -0.063 38.307 38.487 -0.195 0.000 0.967 102 N HN 0.152 nan 8.380 nan 0.000 0.440 103 F N 2.107 122.001 119.950 -0.094 0.000 2.163 103 F HA 0.010 4.516 4.527 -0.036 0.000 0.297 103 F C 2.358 178.137 175.800 -0.034 0.000 1.094 103 F CA 0.647 58.593 58.000 -0.090 0.000 1.290 103 F CB -0.623 38.272 39.000 -0.175 0.000 1.017 103 F HN 0.077 nan 8.300 nan 0.000 0.483 104 R N 0.603 121.177 120.500 0.123 0.000 2.148 104 R HA -0.053 4.268 4.340 -0.032 0.000 0.223 104 R C 2.031 178.366 176.300 0.059 0.000 1.088 104 R CA 1.050 57.197 56.100 0.078 0.000 0.985 104 R CB -1.158 29.159 30.300 0.028 0.000 0.880 104 R HN 0.322 nan 8.270 nan 0.000 0.451 105 L N 0.835 122.064 121.223 0.010 0.000 1.988 105 L HA -0.155 4.166 4.340 -0.032 0.000 0.207 105 L C 2.546 179.468 176.870 0.085 0.000 1.071 105 L CA 0.766 55.576 54.840 -0.050 0.000 0.744 105 L CB -0.552 41.360 42.059 -0.244 0.000 0.893 105 L HN 0.122 nan 8.230 nan 0.000 0.433 106 L N 0.611 121.916 121.223 0.137 0.000 1.990 106 L HA -0.156 4.165 4.340 -0.032 0.000 0.213 106 L C 2.366 179.342 176.870 0.177 0.000 1.072 106 L CA 2.337 57.292 54.840 0.191 0.000 0.755 106 L CB -1.339 40.867 42.059 0.244 0.000 0.889 106 L HN 0.204 nan 8.230 nan 0.000 0.432 107 G N -1.005 107.920 108.800 0.209 0.000 2.450 107 G HA2 -0.329 3.612 3.960 -0.032 0.000 0.220 107 G HA3 -0.329 3.612 3.960 -0.032 0.000 0.220 107 G C 1.456 176.431 174.900 0.124 0.000 1.130 107 G CA 0.962 46.183 45.100 0.203 0.000 0.760 107 G HN 0.479 nan 8.290 nan 0.000 0.557 108 N N 0.132 118.906 118.700 0.123 0.000 2.250 108 N HA -0.060 4.661 4.740 -0.032 0.000 0.181 108 N C 2.407 177.976 175.510 0.098 0.000 1.017 108 N CA 0.969 54.087 53.050 0.113 0.000 0.866 108 N CB -0.403 38.154 38.487 0.116 0.000 0.985 108 N HN 0.195 nan 8.380 nan 0.000 0.429 109 V N 1.459 121.446 119.914 0.121 0.000 2.392 109 V HA -0.183 3.918 4.120 -0.032 0.000 0.249 109 V C 2.349 178.451 176.094 0.014 0.000 1.059 109 V CA 1.075 63.429 62.300 0.089 0.000 1.051 109 V CB -0.599 31.303 31.823 0.131 0.000 0.658 109 V HN 0.199 nan 8.190 nan 0.000 0.455 110 L N 0.037 121.258 121.223 -0.004 0.000 2.046 110 L HA -0.091 4.230 4.340 -0.032 0.000 0.208 110 L C 2.342 179.141 176.870 -0.119 0.000 1.077 110 L CA 1.771 56.557 54.840 -0.090 0.000 0.747 110 L CB -0.470 41.467 42.059 -0.204 0.000 0.896 110 L HN 0.120 nan 8.230 nan 0.000 0.432 111 V N -1.268 118.611 119.914 -0.058 0.000 2.427 111 V HA -0.241 3.860 4.120 -0.032 0.000 0.248 111 V C 2.449 178.411 176.094 -0.220 0.000 1.051 111 V CA 1.577 63.832 62.300 -0.074 0.000 1.048 111 V CB -0.346 31.547 31.823 0.117 0.000 0.666 111 V HN 0.341 nan 8.190 nan 0.000 0.456 112 V N -0.380 119.470 119.914 -0.107 0.000 2.548 112 V HA -0.152 3.948 4.120 -0.032 0.000 0.249 112 V C 2.337 178.333 176.094 -0.163 0.000 1.055 112 V CA 1.447 63.680 62.300 -0.112 0.000 1.065 112 V CB -0.035 31.764 31.823 -0.040 0.000 0.681 112 V HN 0.421 nan 8.190 nan 0.000 0.462 113 V N -0.156 119.674 119.914 -0.141 0.000 2.358 113 V HA -0.216 3.885 4.120 -0.032 0.000 0.246 113 V C 2.285 178.325 176.094 -0.090 0.000 1.047 113 V CA 1.692 63.934 62.300 -0.097 0.000 1.035 113 V CB -0.541 31.268 31.823 -0.022 0.000 0.658 113 V HN 0.424 nan 8.190 nan 0.000 0.452 114 L N 0.309 121.378 121.223 -0.257 0.000 1.989 114 L HA -0.193 4.128 4.340 -0.032 0.000 0.211 114 L C 2.844 179.434 176.870 -0.467 0.000 1.071 114 L CA 1.693 56.303 54.840 -0.384 0.000 0.749 114 L CB -1.029 40.491 42.059 -0.897 0.000 0.890 114 L HN 0.356 nan 8.230 nan 0.000 0.431 115 A N 0.246 122.604 122.820 -0.770 0.000 1.870 115 A HA -0.338 3.962 4.320 -0.032 0.000 0.219 115 A C 2.433 179.926 177.584 -0.151 0.000 1.224 115 A CA 2.461 54.257 52.037 -0.402 0.000 0.650 115 A CB -0.872 18.003 19.000 -0.207 0.000 0.836 115 A HN 0.369 nan 8.150 nan 0.000 0.454 116 R N -1.873 118.520 120.500 -0.179 0.000 2.139 116 R HA -0.197 4.123 4.340 -0.032 0.000 0.243 116 R C 2.060 178.212 176.300 -0.246 0.000 1.145 116 R CA 1.767 57.742 56.100 -0.208 0.000 0.976 116 R CB -0.316 29.811 30.300 -0.288 0.000 0.866 116 R HN 0.747 nan 8.270 nan 0.000 0.449 117 H N -1.994 117.000 119.070 -0.125 0.000 2.497 117 H HA -0.010 4.526 4.556 -0.033 0.000 0.282 117 H C 0.911 176.007 175.328 -0.387 0.000 1.003 117 H CA 1.026 56.937 56.048 -0.229 0.000 1.307 117 H CB 0.334 29.964 29.762 -0.220 0.000 1.437 117 H HN 0.193 nan 8.280 nan 0.000 0.544 118 F N -0.539 119.404 119.950 -0.011 0.000 2.706 118 F HA 0.245 4.752 4.527 -0.033 0.000 0.308 118 F C 1.935 177.761 175.800 0.042 0.000 1.095 118 F CA 0.435 58.448 58.000 0.021 0.000 1.244 118 F CB 0.432 39.459 39.000 0.046 0.000 1.063 118 F HN 0.186 nan 8.300 nan 0.000 0.582 119 G N 1.260 110.150 108.800 0.150 0.000 2.665 119 G HA2 -0.495 3.446 3.960 -0.032 0.000 0.326 119 G HA3 -0.495 3.446 3.960 -0.032 0.000 0.326 119 G C 1.331 176.322 174.900 0.152 0.000 1.231 119 G CA 1.119 46.282 45.100 0.106 0.000 0.992 119 G HN 0.213 nan 8.290 nan 0.000 0.549 120 K N 1.125 121.587 120.400 0.104 0.000 2.209 120 K HA 0.041 4.342 4.320 -0.032 0.000 0.204 120 K C 2.189 178.853 176.600 0.105 0.000 1.048 120 K CA 1.821 58.161 56.287 0.089 0.000 0.940 120 K CB -0.296 32.238 32.500 0.056 0.000 0.729 120 K HN 0.511 nan 8.250 nan 0.000 0.451 121 D N -0.420 120.068 120.400 0.147 0.000 2.144 121 D HA -0.159 4.462 4.640 -0.032 0.000 0.200 121 D C 0.352 176.731 176.300 0.132 0.000 0.978 121 D CA 0.670 54.756 54.000 0.144 0.000 0.833 121 D CB -0.179 40.748 40.800 0.211 0.000 0.961 121 D HN 0.110 nan 8.370 nan 0.000 0.470 122 F N 3.084 123.062 119.950 0.046 0.000 2.651 122 F HA 0.029 4.537 4.527 -0.031 0.000 0.367 122 F C 0.833 176.632 175.800 -0.003 0.000 1.225 122 F CA -0.467 57.520 58.000 -0.022 0.000 1.310 122 F CB -0.748 38.239 39.000 -0.022 0.000 1.724 122 F HN -0.263 nan 8.300 nan 0.000 0.662 123 T N 1.309 115.771 114.554 -0.153 0.000 2.856 123 T HA 0.125 4.456 4.350 -0.032 0.000 0.306 123 T C -1.429 173.167 174.700 -0.174 0.000 1.062 123 T CA -1.431 60.605 62.100 -0.107 0.000 1.083 123 T CB 1.027 69.852 68.868 -0.072 0.000 0.984 123 T HN 0.242 nan 8.240 nan 0.000 0.542 124 P HA -0.048 nan 4.420 nan 0.000 0.231 124 P C 1.103 178.350 177.300 -0.087 0.000 1.158 124 P CA 0.762 63.821 63.100 -0.067 0.000 0.763 124 P CB 0.196 31.885 31.700 -0.018 0.000 0.805 125 E N -0.176 119.964 120.200 -0.100 0.000 2.014 125 E HA -0.085 4.246 4.350 -0.032 0.000 0.190 125 E C 1.987 178.516 176.600 -0.118 0.000 0.980 125 E CA 0.637 56.987 56.400 -0.083 0.000 0.807 125 E CB -1.019 28.642 29.700 -0.064 0.000 0.770 125 E HN 0.156 nan 8.360 nan 0.000 0.451 126 L N 1.867 122.976 121.223 -0.191 0.000 2.017 126 L HA -0.192 4.129 4.340 -0.032 0.000 0.208 126 L C 2.491 179.184 176.870 -0.295 0.000 1.073 126 L CA 1.866 56.570 54.840 -0.226 0.000 0.745 126 L CB -0.666 41.200 42.059 -0.322 0.000 0.894 126 L HN 0.140 nan 8.230 nan 0.000 0.432 127 Q N -0.961 118.473 119.800 -0.611 0.000 2.234 127 Q HA -0.237 4.084 4.340 -0.032 0.000 0.206 127 Q C 2.021 178.007 176.000 -0.023 0.000 0.980 127 Q CA 1.559 57.120 55.803 -0.403 0.000 0.869 127 Q CB -0.110 28.498 28.738 -0.217 0.000 0.912 127 Q HN 0.687 nan 8.270 nan 0.000 0.436 128 A N -0.089 122.699 122.820 -0.053 0.000 1.873 128 A HA -0.155 4.146 4.320 -0.032 0.000 0.215 128 A C 2.247 179.836 177.584 0.008 0.000 1.186 128 A CA 1.701 53.735 52.037 -0.005 0.000 0.616 128 A CB -0.679 18.308 19.000 -0.022 0.000 0.823 128 A HN 0.405 nan 8.150 nan 0.000 0.442 129 S N -1.513 114.182 115.700 -0.009 0.000 2.383 129 S HA -0.162 4.289 4.470 -0.032 0.000 0.229 129 S C 1.795 176.343 174.600 -0.086 0.000 1.030 129 S CA 1.527 59.699 58.200 -0.046 0.000 1.002 129 S CB -0.543 62.623 63.200 -0.056 0.000 0.829 129 S HN 0.637 nan 8.310 nan 0.000 0.467 130 Y N 1.868 122.163 120.300 -0.009 0.000 2.242 130 Y HA -0.082 4.448 4.550 -0.033 0.000 0.291 130 Y C 2.720 178.678 175.900 0.097 0.000 1.137 130 Y CA 1.103 59.253 58.100 0.083 0.000 1.181 130 Y CB -0.120 38.463 38.460 0.205 0.000 0.989 130 Y HN 0.186 nan 8.280 nan 0.000 0.527 131 Q N 0.201 120.104 119.800 0.172 0.000 2.364 131 Q HA -0.147 4.174 4.340 -0.032 0.000 0.207 131 Q C 1.763 177.803 176.000 0.067 0.000 0.970 131 Q CA 1.100 56.981 55.803 0.130 0.000 0.888 131 Q CB -0.080 28.721 28.738 0.106 0.000 0.951 131 Q HN 0.531 nan 8.270 nan 0.000 0.469 132 K N -0.307 120.104 120.400 0.019 0.000 2.137 132 K HA 0.004 4.305 4.320 -0.032 0.000 0.202 132 K C 2.098 178.679 176.600 -0.032 0.000 1.052 132 K CA 0.510 56.788 56.287 -0.015 0.000 0.961 132 K CB 0.338 32.815 32.500 -0.039 0.000 0.741 132 K HN -0.039 nan 8.250 nan 0.000 0.452 133 V N 0.870 120.742 119.914 -0.070 0.000 2.307 133 V HA -0.198 3.903 4.120 -0.032 0.000 0.245 133 V C 2.209 178.329 176.094 0.043 0.000 1.045 133 V CA 1.347 63.606 62.300 -0.068 0.000 1.024 133 V CB -0.241 31.471 31.823 -0.185 0.000 0.651 133 V HN 0.055 nan 8.190 nan 0.000 0.449 134 V N 0.235 120.221 119.914 0.120 0.000 2.343 134 V HA -0.267 3.834 4.120 -0.032 0.000 0.247 134 V C 2.731 178.880 176.094 0.090 0.000 1.051 134 V CA 1.955 64.377 62.300 0.203 0.000 1.036 134 V CB -1.016 30.941 31.823 0.223 0.000 0.654 134 V HN 0.556 nan 8.190 nan 0.000 0.451 135 A N 0.452 123.304 122.820 0.054 0.000 1.869 135 A HA -0.237 4.064 4.320 -0.032 0.000 0.218 135 A C 2.437 180.015 177.584 -0.010 0.000 1.203 135 A CA 2.472 54.522 52.037 0.022 0.000 0.638 135 A CB -1.498 17.508 19.000 0.011 0.000 0.831 135 A HN 0.549 nan 8.150 nan 0.000 0.450 136 G N -1.020 107.763 108.800 -0.028 0.000 2.418 136 G HA2 -0.064 3.877 3.960 -0.032 0.000 0.217 136 G HA3 -0.064 3.877 3.960 -0.032 0.000 0.217 136 G C 1.507 176.333 174.900 -0.122 0.000 1.158 136 G CA 1.402 46.465 45.100 -0.061 0.000 0.771 136 G HN 0.389 nan 8.290 nan 0.000 0.545 137 V N 1.773 121.591 119.914 -0.160 0.000 2.237 137 V HA -0.126 3.975 4.120 -0.032 0.000 0.245 137 V C 3.332 179.151 176.094 -0.458 0.000 1.046 137 V CA 2.007 64.060 62.300 -0.411 0.000 1.007 137 V CB -1.255 30.243 31.823 -0.543 0.000 0.638 137 V HN 0.441 nan 8.190 nan 0.000 0.445 138 A N 0.408 123.083 122.820 -0.242 0.000 2.032 138 A HA -0.268 4.033 4.320 -0.032 0.000 0.221 138 A C 2.029 179.562 177.584 -0.085 0.000 1.165 138 A CA 2.300 54.258 52.037 -0.131 0.000 0.645 138 A CB -0.693 18.338 19.000 0.052 0.000 0.807 138 A HN 0.637 nan 8.150 nan 0.000 0.453 139 N N 0.063 118.701 118.700 -0.103 0.000 2.220 139 N HA 0.037 4.758 4.740 -0.032 0.000 0.182 139 N C 1.704 177.162 175.510 -0.087 0.000 1.023 139 N CA 1.382 54.400 53.050 -0.054 0.000 0.856 139 N CB -0.678 37.784 38.487 -0.041 0.000 0.997 139 N HN 0.390 nan 8.380 nan 0.000 0.429 140 A N 0.480 123.196 122.820 -0.174 0.000 2.259 140 A HA 0.027 4.328 4.320 -0.032 0.000 0.212 140 A C 1.835 179.319 177.584 -0.166 0.000 1.178 140 A CA 0.673 52.616 52.037 -0.157 0.000 0.734 140 A CB -0.582 18.356 19.000 -0.104 0.000 0.774 140 A HN 0.225 nan 8.150 nan 0.000 0.481 141 L N -2.514 118.542 121.223 -0.278 0.000 2.575 141 L HA 0.185 4.506 4.340 -0.032 0.000 0.228 141 L C 2.129 179.070 176.870 0.118 0.000 1.075 141 L CA 0.757 55.376 54.840 -0.368 0.000 0.867 141 L CB 0.059 41.402 42.059 -1.192 0.000 1.097 141 L HN 0.312 nan 8.230 nan 0.000 0.485 142 A N -1.677 121.296 122.820 0.256 0.000 2.460 142 A HA 0.007 4.308 4.320 -0.032 0.000 0.258 142 A C 1.520 179.374 177.584 0.449 0.000 1.300 142 A CA -0.125 52.182 52.037 0.450 0.000 0.913 142 A CB -0.580 18.490 19.000 0.116 0.000 1.031 142 A HN 0.309 nan 8.150 nan 0.000 0.512 143 H N 2.326 121.529 119.070 0.223 0.000 2.292 143 H HA -0.166 4.370 4.556 -0.033 0.000 0.292 143 H C 0.789 176.239 175.328 0.204 0.000 1.100 143 H CA 2.208 58.349 56.048 0.154 0.000 1.238 143 H CB 0.086 29.909 29.762 0.101 0.000 1.355 143 H HN 0.512 nan 8.280 nan 0.000 0.484 144 K N -1.413 119.105 120.400 0.196 0.000 2.347 144 K HA 0.226 4.527 4.320 -0.032 0.000 0.262 144 K C -1.248 175.440 176.600 0.147 0.000 1.052 144 K CA -0.548 55.795 56.287 0.093 0.000 0.946 144 K CB 0.857 33.329 32.500 -0.047 0.000 1.220 144 K HN 0.239 nan 8.250 nan 0.000 0.450 145 Y N 0.704 121.094 120.300 0.149 0.000 2.786 145 Y HA -0.070 4.458 4.550 -0.036 0.000 0.307 145 Y C 0.576 176.527 175.900 0.085 0.000 0.927 145 Y CA -0.418 57.747 58.100 0.109 0.000 1.089 145 Y CB 0.155 38.698 38.460 0.138 0.000 1.441 145 Y HN 0.806 nan 8.280 nan 0.000 0.584 146 H N 0.000 119.176 119.070 0.177 0.000 2.539 146 H HA 0.000 4.537 4.556 -0.031 0.000 0.296 146 H CA 0.000 56.111 56.048 0.106 0.000 1.023 146 H CB 0.000 29.803 29.762 0.068 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496