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 3gtg_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLXXXXXXX XXXSATRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N 0.344 116.044 115.700 -0.000 0.000 2.683 2 S HA 0.779 5.249 4.470 -0.000 0.000 0.269 2 S C -0.719 173.872 174.600 -0.015 0.000 1.165 2 S CA -0.644 57.548 58.200 -0.012 0.000 0.840 2 S CB 1.879 65.075 63.200 -0.006 0.000 1.169 2 S HN 0.605 nan 8.310 nan 0.000 0.490 3 N N -0.298 118.388 118.700 -0.022 0.000 6.421 3 N HA -0.135 4.605 4.740 -0.000 0.000 0.407 3 N C -0.982 174.519 175.510 -0.016 0.000 1.062 3 N CA 1.104 54.146 53.050 -0.014 0.000 1.900 3 N CB -0.680 37.807 38.487 -0.000 0.000 0.733 3 N HN 0.657 nan 8.380 nan 0.000 0.487 4 T N 1.609 116.160 114.554 -0.005 0.000 2.904 4 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 4 T C 1.400 176.115 174.700 0.025 0.000 1.018 4 T CA -0.192 61.906 62.100 -0.002 0.000 1.075 4 T CB 0.763 69.628 68.868 -0.005 0.000 0.986 4 T HN 0.391 nan 8.240 nan 0.000 0.523 5 L N 0.178 121.429 121.223 0.047 0.000 2.694 5 L HA 0.518 4.858 4.340 -0.000 0.000 0.228 5 L C -0.155 176.824 176.870 0.183 0.000 1.048 5 L CA 0.015 54.910 54.840 0.092 0.000 0.887 5 L CB 0.514 42.625 42.059 0.087 0.000 1.265 5 L HN 0.571 nan 8.230 nan 0.000 0.492 6 F N 0.029 119.989 119.950 0.018 0.000 2.668 6 F HA 0.570 5.097 4.527 -0.000 0.000 0.309 6 F C -2.131 173.704 175.800 0.057 0.000 1.117 6 F CA -1.033 56.993 58.000 0.043 0.000 0.951 6 F CB 1.910 40.924 39.000 0.025 0.000 1.323 6 F HN -0.089 nan 8.300 nan 0.000 0.451 7 D N 2.956 122.543 120.400 -1.356 0.000 2.688 7 D HA 0.372 5.011 4.640 -0.000 0.000 0.210 7 D C -2.094 173.702 176.300 -0.840 0.000 1.333 7 D CA 0.089 53.511 54.000 -0.963 0.000 0.920 7 D CB 1.356 41.959 40.800 -0.328 0.000 1.554 7 D HN 0.742 nan 8.370 nan 0.000 0.579 8 D N 1.801 121.862 120.400 -0.566 0.000 2.825 8 D HA 0.578 5.218 4.640 -0.000 0.000 0.327 8 D C -1.206 175.207 176.300 0.189 0.000 1.277 8 D CA -0.464 53.520 54.000 -0.025 0.000 0.950 8 D CB 1.584 42.506 40.800 0.204 0.000 1.438 8 D HN 0.354 nan 8.370 nan 0.000 0.526 9 I N 1.217 121.822 120.570 0.059 0.000 2.509 9 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 9 I C -1.015 175.068 176.117 -0.056 0.000 1.020 9 I CA -0.573 60.796 61.300 0.115 0.000 1.088 9 I CB 1.373 39.391 38.000 0.031 0.000 1.267 9 I HN 0.203 nan 8.210 nan 0.000 0.430 10 F N 2.957 122.953 119.950 0.077 0.000 2.588 10 F HA 0.522 5.049 4.527 0.000 0.000 0.314 10 F C -0.166 175.672 175.800 0.063 0.000 1.069 10 F CA -0.797 57.249 58.000 0.078 0.000 0.931 10 F CB 1.936 40.988 39.000 0.086 0.000 1.260 10 F HN 0.276 nan 8.300 nan 0.000 0.465 11 Q N 1.716 121.646 119.800 0.217 0.000 2.341 11 Q HA 0.596 4.936 4.340 -0.000 0.000 0.268 11 Q C -1.814 174.269 176.000 0.138 0.000 1.013 11 Q CA -0.537 55.348 55.803 0.138 0.000 0.798 11 Q CB 1.691 30.475 28.738 0.077 0.000 1.253 11 Q HN 0.509 nan 8.270 nan 0.000 0.457 12 V N 4.069 124.054 119.914 0.119 0.000 2.508 12 V HA 0.159 4.279 4.120 -0.000 0.000 0.281 12 V C 0.932 177.072 176.094 0.077 0.000 1.041 12 V CA 0.925 63.285 62.300 0.100 0.000 1.016 12 V CB 0.892 32.769 31.823 0.089 0.000 0.984 12 V HN 1.033 nan 8.190 nan 0.000 0.478 13 S N 2.637 118.381 115.700 0.074 0.000 2.505 13 S HA 0.273 4.743 4.470 -0.000 0.000 0.216 13 S C 0.346 174.977 174.600 0.051 0.000 1.018 13 S CA -0.151 58.084 58.200 0.058 0.000 0.911 13 S CB 0.375 63.610 63.200 0.059 0.000 0.818 13 S HN 0.769 nan 8.310 nan 0.000 0.497 14 E N 0.121 120.353 120.200 0.054 0.000 2.406 14 E HA 0.383 4.733 4.350 -0.000 0.000 0.297 14 E C -2.191 174.440 176.600 0.052 0.000 0.917 14 E CA -0.481 55.948 56.400 0.049 0.000 0.795 14 E CB 2.429 32.157 29.700 0.046 0.000 1.285 14 E HN 0.090 nan 8.360 nan 0.000 0.400 15 V N 4.347 124.290 119.914 0.048 0.000 2.277 15 V HA 0.380 4.500 4.120 -0.000 0.000 0.269 15 V C -1.309 174.815 176.094 0.050 0.000 1.036 15 V CA -0.231 62.100 62.300 0.051 0.000 0.821 15 V CB 1.166 33.017 31.823 0.046 0.000 1.052 15 V HN 0.676 nan 8.190 nan 0.000 0.462 16 D N 7.890 128.324 120.400 0.057 0.000 2.392 16 D HA 0.523 5.163 4.640 -0.000 0.000 0.228 16 D C -2.572 173.769 176.300 0.067 0.000 1.074 16 D CA -1.486 52.546 54.000 0.054 0.000 0.838 16 D CB 1.975 42.806 40.800 0.050 0.000 1.067 16 D HN 0.398 nan 8.370 nan 0.000 0.511 17 P HA 0.234 nan 4.420 nan 0.000 0.247 17 P C 0.141 177.473 177.300 0.053 0.000 1.756 17 P CA -0.555 62.589 63.100 0.073 0.000 1.117 17 P CB 0.741 32.475 31.700 0.057 0.000 1.869 18 G N 3.456 112.294 108.800 0.064 0.000 2.821 18 G HA2 0.000 3.960 3.960 -0.000 0.000 0.289 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.289 18 G C 0.549 175.363 174.900 -0.144 0.000 0.771 18 G CA -0.468 44.627 45.100 -0.008 0.000 1.908 18 G HN 0.278 nan 8.290 nan 0.000 0.539 19 R N -0.135 120.287 120.500 -0.131 0.000 3.301 19 R HA -0.197 4.143 4.340 -0.000 0.000 0.249 19 R C -0.962 175.142 176.300 -0.326 0.000 0.964 19 R CA 1.093 57.071 56.100 -0.204 0.000 0.653 19 R CB -2.044 28.112 30.300 -0.239 0.000 1.043 19 R HN 0.733 nan 8.270 nan 0.000 0.454 20 Y N -1.676 118.634 120.300 0.017 0.000 2.534 20 Y HA 0.279 4.829 4.550 -0.000 0.000 0.345 20 Y C 1.215 177.126 175.900 0.017 0.000 1.031 20 Y CA -1.119 56.992 58.100 0.018 0.000 1.022 20 Y CB 1.717 40.191 38.460 0.023 0.000 1.292 20 Y HN -0.180 nan 8.280 nan 0.000 0.459 21 N N 0.688 119.515 118.700 0.211 0.000 2.428 21 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 21 N C 1.186 176.741 175.510 0.075 0.000 1.028 21 N CA 0.794 53.910 53.050 0.109 0.000 0.877 21 N CB 0.224 38.756 38.487 0.075 0.000 1.064 21 N HN 0.579 nan 8.380 nan 0.000 0.434 22 K N 0.574 121.002 120.400 0.046 0.000 2.217 22 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 22 K C 0.478 177.073 176.600 -0.008 0.000 1.051 22 K CA 0.435 56.722 56.287 -0.000 0.000 0.952 22 K CB 0.454 32.933 32.500 -0.034 0.000 0.736 22 K HN -0.040 nan 8.250 nan 0.000 0.453 23 V N -0.032 119.870 119.914 -0.020 0.000 3.096 23 V HA 0.289 4.409 4.120 -0.000 0.000 0.319 23 V C -0.509 175.637 176.094 0.086 0.000 1.103 23 V CA -0.763 61.532 62.300 -0.010 0.000 1.016 23 V CB 2.199 33.928 31.823 -0.157 0.000 1.090 23 V HN 0.153 nan 8.190 nan 0.000 0.449 24 C N 2.207 121.565 119.300 0.097 0.000 2.871 24 C HA 0.435 4.895 4.460 -0.000 0.000 0.378 24 C C -0.251 174.804 174.990 0.109 0.000 1.052 24 C CA -1.090 57.995 59.018 0.112 0.000 1.250 24 C CB 1.389 29.190 27.740 0.101 0.000 1.689 24 C HN 0.957 nan 8.230 nan 0.000 0.506 25 R N 2.950 123.517 120.500 0.111 0.000 2.298 25 R HA 0.646 4.986 4.340 -0.000 0.000 0.310 25 R C -0.766 175.582 176.300 0.081 0.000 1.068 25 R CA -0.140 56.019 56.100 0.098 0.000 0.957 25 R CB 0.467 30.828 30.300 0.101 0.000 1.003 25 R HN 0.669 nan 8.270 nan 0.000 0.454 26 I N 2.997 123.610 120.570 0.071 0.000 2.392 26 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 26 I C -0.837 175.315 176.117 0.058 0.000 0.985 26 I CA -0.377 60.960 61.300 0.061 0.000 1.221 26 I CB 1.741 39.770 38.000 0.048 0.000 1.366 26 I HN 0.630 nan 8.210 nan 0.000 0.467 27 E N 5.993 126.231 120.200 0.064 0.000 2.145 27 E HA 0.794 5.144 4.350 -0.000 0.000 0.262 27 E C -1.571 175.080 176.600 0.085 0.000 0.883 27 E CA -0.447 55.995 56.400 0.069 0.000 0.748 27 E CB 1.161 30.900 29.700 0.064 0.000 1.140 27 E HN 0.663 nan 8.360 nan 0.000 0.417 28 A N 2.638 125.524 122.820 0.110 0.000 2.539 28 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 28 A C -1.256 176.493 177.584 0.274 0.000 1.073 28 A CA -0.173 51.967 52.037 0.171 0.000 0.700 28 A CB 1.684 20.788 19.000 0.174 0.000 1.296 28 A HN 0.681 nan 8.150 nan 0.000 0.405 29 A N -0.014 122.977 122.820 0.285 0.000 2.532 29 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 29 A C 0.107 177.704 177.584 0.021 0.000 1.143 29 A CA 0.070 52.244 52.037 0.228 0.000 0.728 29 A CB 1.073 20.137 19.000 0.106 0.000 1.317 29 A HN 1.767 nan 8.150 nan 0.000 0.414 30 S N -0.810 114.762 115.700 -0.212 0.000 2.645 30 S HA 0.607 5.077 4.470 -0.000 0.000 0.266 30 S C -0.003 174.468 174.600 -0.215 0.000 1.258 30 S CA 0.070 57.981 58.200 -0.481 0.000 0.990 30 S CB 0.451 63.377 63.200 -0.456 0.000 0.967 30 S HN 0.804 nan 8.310 nan 0.000 0.556 31 T N 2.591 117.022 114.554 -0.204 0.000 2.758 31 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 31 T C 0.626 175.281 174.700 -0.075 0.000 0.981 31 T CA -0.169 61.871 62.100 -0.100 0.000 0.965 31 T CB 1.016 69.840 68.868 -0.073 0.000 0.927 31 T HN 0.826 nan 8.240 nan 0.000 0.448 32 T N 1.661 116.185 114.554 -0.051 0.000 9.777 32 T HA -0.237 4.113 4.350 -0.000 0.000 0.380 32 T C 1.108 175.782 174.700 -0.042 0.000 1.708 32 T CA 1.362 63.438 62.100 -0.042 0.000 2.643 32 T CB -0.993 67.850 68.868 -0.041 0.000 2.761 32 T HN 0.743 nan 8.240 nan 0.000 1.136 33 Q N 1.738 121.510 119.800 -0.047 0.000 2.259 33 Q HA 0.145 4.485 4.340 -0.000 0.000 0.228 33 Q C 0.867 176.865 176.000 -0.003 0.000 0.909 33 Q CA 0.276 56.066 55.803 -0.020 0.000 0.948 33 Q CB -0.122 28.625 28.738 0.016 0.000 1.041 33 Q HN 0.597 nan 8.270 nan 0.000 0.445 34 D N 2.146 122.537 120.400 -0.014 0.000 4.016 34 D HA -0.300 4.340 4.640 -0.000 0.000 0.232 34 D C 0.574 176.877 176.300 0.004 0.000 0.707 34 D CA 1.929 55.926 54.000 -0.005 0.000 0.860 34 D CB -0.795 40.003 40.800 -0.002 0.000 0.390 34 D HN 0.537 nan 8.370 nan 0.000 0.314 35 Q N 0.934 120.741 119.800 0.012 0.000 2.371 35 Q HA 0.316 4.656 4.340 -0.000 0.000 0.254 35 Q C -0.353 175.659 176.000 0.020 0.000 1.264 35 Q CA -0.059 55.753 55.803 0.015 0.000 0.904 35 Q CB 0.127 28.873 28.738 0.013 0.000 1.507 35 Q HN 0.451 nan 8.270 nan 0.000 0.495 36 C N 3.827 123.138 119.300 0.019 0.000 3.113 36 C HA 0.669 5.129 4.460 -0.000 0.000 0.376 36 C C -1.586 173.437 174.990 0.054 0.000 1.077 36 C CA -0.476 58.559 59.018 0.027 0.000 1.253 36 C CB 1.656 29.407 27.740 0.019 0.000 1.637 36 C HN 1.107 nan 8.230 nan 0.000 0.535 37 K N 3.527 123.975 120.400 0.081 0.000 2.533 37 K HA 0.903 5.222 4.320 -0.000 0.000 0.284 37 K C -2.130 174.554 176.600 0.139 0.000 1.025 37 K CA -0.847 55.514 56.287 0.123 0.000 0.900 37 K CB 1.921 34.466 32.500 0.075 0.000 1.519 37 K HN 0.721 nan 8.250 nan 0.000 0.432 38 L N 0.539 121.843 121.223 0.135 0.000 2.614 38 L HA 0.379 4.719 4.340 -0.000 0.000 0.264 38 L C -1.793 175.102 176.870 0.042 0.000 0.940 38 L CA 0.220 55.099 54.840 0.064 0.000 0.903 38 L CB 2.431 44.498 42.059 0.013 0.000 1.306 38 L HN 0.797 nan 8.230 nan 0.000 0.410 39 T N 5.760 120.333 114.554 0.032 0.000 2.743 39 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 39 T C -0.730 174.005 174.700 0.059 0.000 0.972 39 T CA -0.234 61.897 62.100 0.053 0.000 0.967 39 T CB 0.944 69.855 68.868 0.072 0.000 0.926 39 T HN 0.587 nan 8.240 nan 0.000 0.459 40 L N 1.879 123.133 121.223 0.052 0.000 2.422 40 L HA 0.722 5.062 4.340 -0.000 0.000 0.264 40 L C -1.720 175.191 176.870 0.069 0.000 0.984 40 L CA -0.606 54.269 54.840 0.058 0.000 0.819 40 L CB 2.242 44.289 42.059 -0.020 0.000 1.330 40 L HN 0.263 nan 8.230 nan 0.000 0.410 41 D N 4.910 125.373 120.400 0.106 0.000 2.359 41 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 41 D C -0.477 175.876 176.300 0.088 0.000 1.118 41 D CA 0.190 54.255 54.000 0.108 0.000 0.844 41 D CB 1.129 42.013 40.800 0.139 0.000 1.059 41 D HN 0.327 nan 8.370 nan 0.000 0.493 42 I N 2.413 123.048 120.570 0.108 0.000 2.377 42 I HA 0.137 4.307 4.170 -0.000 0.000 0.293 42 I C 0.577 176.815 176.117 0.202 0.000 0.987 42 I CA -0.765 60.653 61.300 0.197 0.000 1.185 42 I CB 1.283 39.403 38.000 0.201 0.000 1.341 42 I HN 0.186 nan 8.210 nan 0.000 0.455 43 N N 6.117 124.961 118.700 0.239 0.000 2.549 43 N HA 0.021 4.761 4.740 -0.000 0.000 0.267 43 N C 0.873 176.447 175.510 0.107 0.000 1.182 43 N CA 0.214 53.318 53.050 0.090 0.000 1.019 43 N CB 0.666 39.142 38.487 -0.019 0.000 1.380 43 N HN 0.430 nan 8.380 nan 0.000 0.505 44 V N 2.737 122.717 119.914 0.110 0.000 2.594 44 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 44 V C 2.236 178.358 176.094 0.046 0.000 1.069 44 V CA 1.516 63.878 62.300 0.104 0.000 1.082 44 V CB -0.417 31.453 31.823 0.079 0.000 0.680 44 V HN 0.686 nan 8.190 nan 0.000 0.469 45 E N -0.328 119.886 120.200 0.023 0.000 2.160 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 45 E C 1.975 178.568 176.600 -0.011 0.000 0.991 45 E CA 1.451 57.851 56.400 0.000 0.000 0.810 45 E CB 0.008 29.705 29.700 -0.006 0.000 0.742 45 E HN 0.638 nan 8.360 nan 0.000 0.466 46 L N -1.099 120.113 121.223 -0.019 0.000 2.357 46 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 46 L C 0.662 177.562 176.870 0.051 0.000 1.075 46 L CA -0.019 54.802 54.840 -0.032 0.000 0.830 46 L CB 0.383 42.370 42.059 -0.120 0.000 0.996 46 L HN 0.002 nan 8.230 nan 0.000 0.467 47 F N 3.026 122.926 119.950 -0.083 0.000 2.610 47 F HA 0.471 4.998 4.527 -0.000 0.000 0.355 47 F C -2.597 173.258 175.800 0.093 0.000 1.140 47 F CA -2.808 55.212 58.000 0.034 0.000 1.037 47 F CB 1.393 40.495 39.000 0.170 0.000 1.287 47 F HN -0.257 nan 8.300 nan 0.000 0.457 48 P HA 0.180 nan 4.420 nan 0.000 0.281 48 P C -1.074 175.996 177.300 -0.383 0.000 1.286 48 P CA 0.044 62.977 63.100 -0.279 0.000 0.772 48 P CB 1.515 33.089 31.700 -0.210 0.000 0.862 49 V N 3.540 123.365 119.914 -0.148 0.000 2.417 49 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 49 V C 0.506 176.584 176.094 -0.026 0.000 1.024 49 V CA -0.838 61.420 62.300 -0.069 0.000 0.861 49 V CB 1.342 33.204 31.823 0.065 0.000 0.985 49 V HN 0.678 nan 8.190 nan 0.000 0.436 50 A N 3.591 126.395 122.820 -0.026 0.000 2.320 50 A HA 0.938 5.258 4.320 -0.000 0.000 0.334 50 A C 0.417 178.012 177.584 0.017 0.000 1.147 50 A CA -0.230 51.805 52.037 -0.003 0.000 0.820 50 A CB 1.225 20.217 19.000 -0.013 0.000 1.218 50 A HN 1.411 nan 8.150 nan 0.000 0.482 51 A N 0.361 123.196 122.820 0.024 0.000 2.507 51 A HA 0.433 4.753 4.320 -0.000 0.000 0.235 51 A C 0.693 178.296 177.584 0.032 0.000 1.070 51 A CA 0.991 53.048 52.037 0.033 0.000 0.768 51 A CB -0.310 18.709 19.000 0.032 0.000 1.011 51 A HN 1.666 nan 8.150 nan 0.000 0.502 52 Q N -0.281 119.543 119.800 0.040 0.000 2.451 52 Q HA -0.155 4.185 4.340 -0.000 0.000 0.334 52 Q C -1.034 174.992 176.000 0.042 0.000 1.462 52 Q CA 0.931 56.758 55.803 0.039 0.000 0.876 52 Q CB -1.012 27.744 28.738 0.029 0.000 1.125 52 Q HN 0.901 nan 8.270 nan 0.000 0.358 53 D N -0.532 119.903 120.400 0.058 0.000 2.614 53 D HA 0.661 5.301 4.640 -0.000 0.000 0.264 53 D C -0.876 175.478 176.300 0.090 0.000 1.092 53 D CA 0.293 54.334 54.000 0.068 0.000 1.071 53 D CB 1.799 42.643 40.800 0.072 0.000 1.443 53 D HN 0.285 nan 8.370 nan 0.000 0.528 54 S N 0.292 116.054 115.700 0.103 0.000 2.614 54 S HA 0.729 5.199 4.470 -0.000 0.000 0.288 54 S C -0.940 173.750 174.600 0.150 0.000 1.137 54 S CA -0.817 57.456 58.200 0.122 0.000 0.992 54 S CB 0.660 63.915 63.200 0.092 0.000 1.026 54 S HN 0.346 nan 8.310 nan 0.000 0.486 55 L N 1.963 123.296 121.223 0.184 0.000 2.286 55 L HA 0.719 5.059 4.340 -0.000 0.000 0.265 55 L C -0.361 176.628 176.870 0.200 0.000 1.012 55 L CA -1.012 53.935 54.840 0.178 0.000 0.818 55 L CB 2.387 44.528 42.059 0.136 0.000 1.337 55 L HN 0.670 nan 8.230 nan 0.000 0.438 56 T N 0.940 115.594 114.554 0.167 0.000 2.786 56 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 56 T C -0.488 174.292 174.700 0.134 0.000 0.992 56 T CA -0.424 61.790 62.100 0.191 0.000 0.954 56 T CB 1.856 70.841 68.868 0.195 0.000 0.934 56 T HN 0.196 nan 8.240 nan 0.000 0.440 57 V N 3.894 123.875 119.914 0.112 0.000 2.444 57 V HA 0.602 4.722 4.120 -0.000 0.000 0.294 57 V C -0.088 175.946 176.094 -0.101 0.000 1.022 57 V CA -0.580 61.697 62.300 -0.038 0.000 0.850 57 V CB 1.768 33.489 31.823 -0.170 0.000 0.992 57 V HN 1.011 nan 8.190 nan 0.000 0.426 58 T N 6.165 120.603 114.554 -0.193 0.000 2.881 58 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 58 T C -0.732 173.894 174.700 -0.124 0.000 1.000 58 T CA -0.374 61.585 62.100 -0.236 0.000 0.978 58 T CB 1.538 70.190 68.868 -0.360 0.000 0.997 58 T HN 0.313 nan 8.240 nan 0.000 0.443 59 I N 1.687 122.264 120.570 0.012 0.000 2.785 59 I HA 0.949 5.119 4.170 -0.000 0.000 0.302 59 I C 0.049 176.181 176.117 0.024 0.000 1.069 59 I CA -1.014 60.310 61.300 0.039 0.000 1.045 59 I CB 1.446 39.528 38.000 0.136 0.000 1.236 59 I HN 0.905 nan 8.210 nan 0.000 0.429 60 A N 2.682 125.507 122.820 0.009 0.000 2.489 60 A HA 0.524 4.844 4.320 -0.000 0.000 0.293 60 A C -0.600 176.963 177.584 -0.035 0.000 1.004 60 A CA 0.007 52.034 52.037 -0.016 0.000 0.626 60 A CB 0.689 19.654 19.000 -0.059 0.000 1.345 60 A HN 0.824 nan 8.150 nan 0.000 0.447 61 S N -0.211 115.445 115.700 -0.072 0.000 2.711 61 S HA 0.472 4.942 4.470 -0.000 0.000 0.247 61 S C 0.401 174.821 174.600 -0.299 0.000 1.079 61 S CA 0.583 58.706 58.200 -0.129 0.000 1.050 61 S CB -0.365 62.850 63.200 0.025 0.000 0.885 61 S HN 2.124 nan 8.310 nan 0.000 0.498 62 S N 1.780 117.276 115.700 -0.340 0.000 2.565 62 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 62 S C 0.561 174.956 174.600 -0.342 0.000 1.309 62 S CA -0.644 57.405 58.200 -0.251 0.000 1.043 62 S CB -0.194 62.918 63.200 -0.147 0.000 0.939 62 S HN 0.585 nan 8.310 nan 0.000 0.504 75 A N 0.931 123.788 122.820 0.061 0.000 3.941 75 A HA -0.259 4.061 4.320 -0.000 0.000 0.355 75 A C 0.802 178.440 177.584 0.090 0.000 1.675 75 A CA 2.364 54.450 52.037 0.081 0.000 0.874 75 A CB -2.316 16.734 19.000 0.083 0.000 1.486 75 A HN 1.178 nan 8.150 nan 0.000 0.583 76 T N 2.682 117.283 114.554 0.077 0.000 2.811 76 T HA 0.516 4.866 4.350 -0.000 0.000 0.309 76 T C 0.184 174.920 174.700 0.060 0.000 1.005 76 T CA -0.169 61.972 62.100 0.069 0.000 0.955 76 T CB 0.266 69.156 68.868 0.038 0.000 0.970 76 T HN 0.553 nan 8.240 nan 0.000 0.496 77 R N 2.290 122.830 120.500 0.066 0.000 2.340 77 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 77 R C 0.843 177.182 176.300 0.065 0.000 1.069 77 R CA -0.508 55.624 56.100 0.052 0.000 0.984 77 R CB 0.510 30.836 30.300 0.043 0.000 1.003 77 R HN 0.689 nan 8.270 nan 0.000 0.459 78 S N 3.233 118.965 115.700 0.054 0.000 2.702 78 S HA -0.160 4.310 4.470 -0.000 0.000 0.314 78 S C -0.072 174.593 174.600 0.108 0.000 1.244 78 S CA -0.585 57.661 58.200 0.077 0.000 1.058 78 S CB 0.197 63.425 63.200 0.047 0.000 0.783 78 S HN 0.598 nan 8.310 nan 0.000 0.503 79 W N 6.410 127.690 121.300 -0.034 0.000 2.607 79 W HA 0.178 4.838 4.660 -0.000 0.000 0.336 79 W C 0.456 176.963 176.519 -0.019 0.000 1.439 79 W CA -0.636 56.690 57.345 -0.032 0.000 1.346 79 W CB 0.089 29.515 29.460 -0.057 0.000 1.425 79 W HN 0.665 nan 8.180 nan 0.000 0.565 80 R N 7.781 127.912 120.500 -0.614 0.000 2.347 80 R HA 0.157 4.497 4.340 -0.000 0.000 0.304 80 R C -1.995 173.550 176.300 -1.259 0.000 1.072 80 R CA -1.670 54.019 56.100 -0.686 0.000 0.980 80 R CB -0.087 29.989 30.300 -0.374 0.000 0.986 80 R HN 0.258 nan 8.270 nan 0.000 0.448 81 P HA -0.055 nan 4.420 nan 0.000 0.260 81 P C -1.799 175.192 177.300 -0.515 0.000 1.172 81 P CA -0.609 61.985 63.100 -0.844 0.000 0.760 81 P CB 0.179 31.662 31.700 -0.361 0.000 0.773 82 P HA -0.257 nan 4.420 nan 0.000 0.203 82 P C 0.344 177.576 177.300 -0.112 0.000 1.087 82 P CA 0.989 64.008 63.100 -0.135 0.000 0.952 82 P CB -0.210 31.513 31.700 0.039 0.000 0.758 83 Q N -2.840 116.923 119.800 -0.062 0.000 2.478 83 Q HA -0.241 4.099 4.340 -0.000 0.000 0.286 83 Q C 0.295 176.280 176.000 -0.025 0.000 1.299 83 Q CA 0.203 55.980 55.803 -0.045 0.000 0.826 83 Q CB -1.567 27.132 28.738 -0.065 0.000 1.199 83 Q HN 0.357 nan 8.270 nan 0.000 0.451 84 A N -1.012 121.806 122.820 -0.003 0.000 2.259 84 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 84 A C 1.656 179.247 177.584 0.012 0.000 1.201 84 A CA 0.853 52.897 52.037 0.012 0.000 0.824 84 A CB -0.079 18.943 19.000 0.038 0.000 0.838 84 A HN 0.669 nan 8.150 nan 0.000 0.485 85 G N -0.373 108.430 108.800 0.006 0.000 2.484 85 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 85 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 85 G C 0.951 175.852 174.900 0.002 0.000 1.130 85 G CA 1.063 46.166 45.100 0.005 0.000 0.784 85 G HN 0.512 nan 8.290 nan 0.000 0.543 86 D N -0.366 120.032 120.400 -0.003 0.000 2.735 86 D HA 0.046 4.686 4.640 -0.000 0.000 0.267 86 D C 1.144 177.442 176.300 -0.003 0.000 1.081 86 D CA -0.111 53.885 54.000 -0.005 0.000 0.980 86 D CB 0.145 40.938 40.800 -0.012 0.000 1.129 86 D HN 0.082 nan 8.370 nan 0.000 0.459 87 R N 2.525 123.022 120.500 -0.006 0.000 2.288 87 R HA 0.149 4.489 4.340 -0.000 0.000 0.330 87 R C -0.054 176.251 176.300 0.008 0.000 1.069 87 R CA -0.134 55.964 56.100 -0.003 0.000 0.941 87 R CB 0.289 30.581 30.300 -0.013 0.000 0.998 87 R HN 0.055 nan 8.270 nan 0.000 0.452 88 S N 4.741 120.447 115.700 0.011 0.000 2.558 88 S HA 0.020 4.490 4.470 -0.000 0.000 0.291 88 S C 0.428 175.045 174.600 0.028 0.000 1.306 88 S CA -0.818 57.393 58.200 0.018 0.000 1.056 88 S CB 0.256 63.465 63.200 0.015 0.000 0.836 88 S HN 0.434 nan 8.310 nan 0.000 0.504 89 L N 0.626 121.872 121.223 0.039 0.000 2.454 89 L HA 0.785 5.125 4.340 -0.000 0.000 0.256 89 L C 0.933 177.835 176.870 0.054 0.000 1.136 89 L CA -0.463 54.411 54.840 0.057 0.000 0.804 89 L CB -0.508 41.593 42.059 0.070 0.000 1.181 89 L HN 0.729 nan 8.230 nan 0.000 0.469 90 A N -0.534 122.324 122.820 0.064 0.000 2.423 90 A HA 0.266 4.586 4.320 -0.000 0.000 0.246 90 A C -0.109 177.531 177.584 0.094 0.000 1.278 90 A CA 0.015 52.082 52.037 0.049 0.000 0.903 90 A CB -1.004 17.996 19.000 0.000 0.000 0.997 90 A HN 0.833 nan 8.150 nan 0.000 0.510 91 D N -1.005 119.472 120.400 0.128 0.000 2.936 91 D HA 0.265 4.905 4.640 -0.000 0.000 0.238 91 D C -1.550 174.851 176.300 0.169 0.000 1.248 91 D CA -0.365 53.768 54.000 0.221 0.000 0.903 91 D CB 1.329 42.248 40.800 0.200 0.000 1.544 91 D HN -0.119 nan 8.370 nan 0.000 0.543 92 D N 1.015 121.508 120.400 0.155 0.000 2.388 92 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 92 D C -0.605 175.599 176.300 -0.160 0.000 1.133 92 D CA 0.074 54.040 54.000 -0.057 0.000 0.831 92 D CB -0.019 40.674 40.800 -0.178 0.000 0.962 92 D HN 0.382 nan 8.370 nan 0.000 0.502 93 Y N 0.644 120.944 120.300 0.001 0.000 2.361 93 Y HA 0.157 4.707 4.550 -0.000 0.000 0.332 93 Y C 1.349 177.238 175.900 -0.019 0.000 1.101 93 Y CA -0.867 57.223 58.100 -0.018 0.000 1.137 93 Y CB 1.351 39.790 38.460 -0.035 0.000 1.207 93 Y HN -0.266 nan 8.280 nan 0.000 0.463 94 D N 0.733 121.188 120.400 0.093 0.000 2.092 94 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 94 D C -0.428 175.880 176.300 0.012 0.000 0.994 94 D CA 1.935 55.962 54.000 0.045 0.000 0.828 94 D CB -0.084 40.726 40.800 0.017 0.000 0.963 94 D HN 0.566 nan 8.370 nan 0.000 0.450 95 Y N -0.128 120.014 120.300 -0.263 0.000 2.346 95 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 95 Y C -1.551 174.199 175.900 -0.251 0.000 0.985 95 Y CA -0.905 56.993 58.100 -0.337 0.000 1.112 95 Y CB 1.308 39.317 38.460 -0.752 0.000 1.170 95 Y HN -0.339 nan 8.280 nan 0.000 0.447 96 V N 7.003 127.084 119.914 0.278 0.000 2.876 96 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 96 V C -0.507 175.595 176.094 0.013 0.000 1.085 96 V CA -0.765 61.582 62.300 0.079 0.000 0.945 96 V CB 2.153 34.005 31.823 0.048 0.000 1.017 96 V HN 0.886 nan 8.190 nan 0.000 0.428 97 M N 2.819 122.312 119.600 -0.178 0.000 2.618 97 M HA 0.540 5.020 4.480 -0.000 0.000 0.281 97 M C -1.906 174.256 176.300 -0.230 0.000 1.267 97 M CA -0.620 54.507 55.300 -0.290 0.000 0.845 97 M CB 3.172 35.361 32.600 -0.685 0.000 1.732 97 M HN 0.768 nan 8.290 nan 0.000 0.461 98 Y N 0.106 120.290 120.300 -0.193 0.000 2.350 98 Y HA 0.759 5.309 4.550 0.000 0.000 0.338 98 Y C -0.489 175.551 175.900 0.234 0.000 0.961 98 Y CA -0.320 57.661 58.100 -0.199 0.000 1.100 98 Y CB 1.629 39.769 38.460 -0.533 0.000 1.179 98 Y HN 0.710 nan 8.280 nan 0.000 0.454 99 G N 2.373 111.043 108.800 -0.217 0.000 3.105 99 G HA2 0.615 4.575 3.960 -0.000 0.000 0.277 99 G HA3 0.615 4.575 3.960 -0.000 0.000 0.277 99 G C -1.487 173.169 174.900 -0.407 0.000 1.375 99 G CA -1.026 43.838 45.100 -0.392 0.000 0.962 99 G HN 0.495 nan 8.290 nan 0.000 0.541 100 T N 0.048 114.501 114.554 -0.170 0.000 2.876 100 T HA 0.652 5.002 4.350 -0.000 0.000 0.289 100 T C 0.064 174.869 174.700 0.174 0.000 1.014 100 T CA -0.064 62.044 62.100 0.012 0.000 0.986 100 T CB 1.658 70.536 68.868 0.018 0.000 1.021 100 T HN 0.935 nan 8.240 nan 0.000 0.458 101 A N 1.928 124.818 122.820 0.116 0.000 2.401 101 A HA 0.567 4.886 4.320 -0.000 0.000 0.259 101 A C 0.194 177.673 177.584 -0.175 0.000 1.103 101 A CA -0.349 51.539 52.037 -0.247 0.000 0.789 101 A CB -0.147 18.705 19.000 -0.245 0.000 1.035 101 A HN 1.110 nan 8.150 nan 0.000 0.491 102 Y N -0.024 120.023 120.300 -0.421 0.000 2.423 102 Y HA 0.667 5.217 4.550 0.000 0.000 0.257 102 Y C 0.139 175.804 175.900 -0.391 0.000 1.087 102 Y CA -0.248 57.654 58.100 -0.330 0.000 1.258 102 Y CB 0.429 38.757 38.460 -0.221 0.000 1.237 102 Y HN 0.526 nan 8.280 nan 0.000 0.517 103 K N 0.267 120.184 120.400 -0.806 0.000 2.774 103 K HA 0.426 4.746 4.320 -0.000 0.000 0.283 103 K C -2.294 173.905 176.600 -0.669 0.000 1.050 103 K CA -0.361 55.540 56.287 -0.643 0.000 0.872 103 K CB 0.974 33.255 32.500 -0.365 0.000 1.434 103 K HN 0.079 nan 8.250 nan 0.000 0.372 104 F N 1.372 121.267 119.950 -0.092 0.000 2.520 104 F HA 0.425 4.952 4.527 0.000 0.000 0.322 104 F C 0.065 175.848 175.800 -0.028 0.000 1.103 104 F CA -0.788 57.158 58.000 -0.090 0.000 0.926 104 F CB 2.221 41.142 39.000 -0.131 0.000 1.154 104 F HN 0.380 nan 8.300 nan 0.000 0.453 105 E N 2.158 122.463 120.200 0.176 0.000 2.156 105 E HA 0.264 4.614 4.350 -0.000 0.000 0.279 105 E C -0.663 175.964 176.600 0.045 0.000 0.965 105 E CA -0.351 56.121 56.400 0.119 0.000 0.789 105 E CB 0.857 30.665 29.700 0.180 0.000 1.098 105 E HN 0.543 nan 8.360 nan 0.000 0.397 106 E N 3.424 123.645 120.200 0.035 0.000 3.306 106 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 106 E C -0.734 175.871 176.600 0.007 0.000 0.980 106 E CA -0.185 56.221 56.400 0.010 0.000 1.259 106 E CB 0.881 30.586 29.700 0.009 0.000 1.112 106 E HN 0.198 nan 8.360 nan 0.000 0.458 107 V N 2.220 122.141 119.914 0.012 0.000 2.470 107 V HA 0.072 4.192 4.120 -0.000 0.000 0.276 107 V C 1.285 177.381 176.094 0.003 0.000 1.040 107 V CA 0.531 62.837 62.300 0.009 0.000 1.008 107 V CB 0.149 31.981 31.823 0.015 0.000 0.990 107 V HN 0.653 nan 8.190 nan 0.000 0.477 108 S N 4.115 119.816 115.700 0.001 0.000 3.938 108 S HA -0.320 4.150 4.470 -0.000 0.000 0.624 108 S C 0.099 174.696 174.600 -0.005 0.000 2.186 108 S CA 0.994 59.193 58.200 -0.001 0.000 4.144 108 S CB -1.203 61.996 63.200 -0.000 0.000 0.230 108 S HN 1.342 nan 8.310 nan 0.000 0.755 109 K N 0.607 121.003 120.400 -0.007 0.000 6.900 109 K HA -0.052 4.268 4.320 -0.000 0.000 0.714 109 K C 0.086 176.677 176.600 -0.014 0.000 2.527 109 K CA 0.651 56.930 56.287 -0.013 0.000 1.868 109 K CB -1.251 31.237 32.500 -0.020 0.000 2.325 109 K HN 0.919 nan 8.250 nan 0.000 0.231 110 D N -0.965 119.427 120.400 -0.012 0.000 3.260 110 D HA -0.232 4.408 4.640 -0.000 0.000 0.205 110 D C -0.162 176.130 176.300 -0.013 0.000 1.300 110 D CA 2.478 56.473 54.000 -0.009 0.000 2.160 110 D CB -0.463 40.333 40.800 -0.006 0.000 1.288 110 D HN 0.284 nan 8.370 nan 0.000 0.490 111 L N -0.690 120.518 121.223 -0.024 0.000 2.225 111 L HA 0.821 5.161 4.340 -0.000 0.000 0.257 111 L C -0.096 176.735 176.870 -0.065 0.000 1.101 111 L CA -0.854 53.962 54.840 -0.039 0.000 1.073 111 L CB 0.991 43.029 42.059 -0.034 0.000 1.627 111 L HN 0.244 nan 8.230 nan 0.000 0.518 112 I N -1.015 119.499 120.570 -0.095 0.000 2.897 112 I HA 0.698 4.868 4.170 -0.000 0.000 0.299 112 I C -2.000 174.021 176.117 -0.160 0.000 1.527 112 I CA -0.464 60.759 61.300 -0.129 0.000 0.979 112 I CB 2.121 40.015 38.000 -0.176 0.000 1.360 112 I HN 0.646 nan 8.210 nan 0.000 0.495 113 A N 4.700 127.413 122.820 -0.178 0.000 2.459 113 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 113 A C -1.367 176.041 177.584 -0.293 0.000 1.039 113 A CA -0.471 51.409 52.037 -0.261 0.000 0.698 113 A CB 1.474 20.299 19.000 -0.291 0.000 1.261 113 A HN 0.887 nan 8.150 nan 0.000 0.405 114 V N -0.107 119.610 119.914 -0.328 0.000 2.617 114 V HA 0.779 4.899 4.120 -0.000 0.000 0.298 114 V C -0.901 174.833 176.094 -0.601 0.000 1.048 114 V CA -0.698 61.458 62.300 -0.241 0.000 0.964 114 V CB 0.838 32.566 31.823 -0.157 0.000 1.004 114 V HN 0.691 nan 8.190 nan 0.000 0.466 115 Y N 3.114 123.104 120.300 -0.516 0.000 2.341 115 Y HA 0.685 5.235 4.550 -0.000 0.000 0.338 115 Y C -0.556 174.850 175.900 -0.823 0.000 0.965 115 Y CA -0.355 57.318 58.100 -0.712 0.000 1.108 115 Y CB 1.927 39.700 38.460 -1.146 0.000 1.180 115 Y HN 0.687 nan 8.280 nan 0.000 0.458 116 Y N 1.050 121.348 120.300 -0.002 0.000 2.462 116 Y HA 0.453 5.003 4.550 -0.000 0.000 0.346 116 Y C -0.223 175.640 175.900 -0.061 0.000 0.976 116 Y CA -0.938 57.103 58.100 -0.098 0.000 1.044 116 Y CB 2.431 40.665 38.460 -0.376 0.000 1.230 116 Y HN 0.435 nan 8.280 nan 0.000 0.455 117 S N 3.918 119.600 115.700 -0.031 0.000 2.733 117 S HA 0.455 4.924 4.470 -0.000 0.000 0.307 117 S C -1.262 173.135 174.600 -0.339 0.000 1.127 117 S CA -0.644 57.446 58.200 -0.183 0.000 1.097 117 S CB -0.278 62.793 63.200 -0.215 0.000 1.003 117 S HN 0.511 nan 8.310 nan 0.000 0.477 118 F N 3.644 123.624 119.950 0.049 0.000 2.619 118 F HA 0.326 4.853 4.527 -0.000 0.000 0.350 118 F C 1.790 177.592 175.800 0.002 0.000 1.259 118 F CA -0.117 57.888 58.000 0.009 0.000 1.204 118 F CB -0.198 38.795 39.000 -0.012 0.000 1.556 118 F HN 0.862 nan 8.300 nan 0.000 0.650 119 G N 1.489 110.344 108.800 0.092 0.000 2.467 119 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.302 119 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.302 119 G C 1.023 175.931 174.900 0.012 0.000 0.930 119 G CA 0.796 45.916 45.100 0.033 0.000 1.008 119 G HN 1.241 nan 8.290 nan 0.000 0.512 120 G N -1.457 107.347 108.800 0.007 0.000 4.025 120 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.195 120 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.195 120 G C 0.366 175.286 174.900 0.033 0.000 1.546 120 G CA -0.280 44.819 45.100 -0.003 0.000 1.007 120 G HN 0.860 nan 8.290 nan 0.000 0.388 121 L N 2.925 124.211 121.223 0.104 0.000 2.410 121 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 121 L C 0.403 177.418 176.870 0.243 0.000 1.144 121 L CA 0.064 55.005 54.840 0.168 0.000 0.863 121 L CB 0.707 42.887 42.059 0.201 0.000 1.140 121 L HN 0.204 nan 8.230 nan 0.000 0.463 122 L N 4.291 125.633 121.223 0.198 0.000 2.352 122 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 122 L C -0.125 176.900 176.870 0.258 0.000 1.034 122 L CA -0.481 54.484 54.840 0.208 0.000 0.806 122 L CB 1.882 44.057 42.059 0.193 0.000 1.244 122 L HN 0.640 nan 8.230 nan 0.000 0.447 123 M N 2.499 122.255 119.600 0.260 0.000 2.267 123 M HA 0.440 4.920 4.480 -0.000 0.000 0.289 123 M C -1.456 174.933 176.300 0.148 0.000 1.043 123 M CA -0.480 54.963 55.300 0.238 0.000 0.928 123 M CB 2.209 35.015 32.600 0.344 0.000 1.613 123 M HN 0.561 nan 8.290 nan 0.000 0.450 124 R N 4.262 124.797 120.500 0.060 0.000 2.437 124 R HA 0.719 5.059 4.340 -0.000 0.000 0.310 124 R C -2.193 174.039 176.300 -0.113 0.000 0.955 124 R CA -0.657 55.374 56.100 -0.114 0.000 0.851 124 R CB 1.693 31.962 30.300 -0.051 0.000 1.161 124 R HN 0.778 nan 8.270 nan 0.000 0.446 125 L N 2.695 123.802 121.223 -0.194 0.000 2.408 125 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 125 L C -1.137 175.623 176.870 -0.182 0.000 0.986 125 L CA -0.346 54.407 54.840 -0.145 0.000 0.820 125 L CB 2.059 44.029 42.059 -0.147 0.000 1.303 125 L HN 0.707 nan 8.230 nan 0.000 0.411 126 E N 2.656 122.789 120.200 -0.112 0.000 2.199 126 E HA 0.779 5.129 4.350 -0.000 0.000 0.269 126 E C -0.688 175.843 176.600 -0.115 0.000 0.899 126 E CA -0.304 56.031 56.400 -0.109 0.000 0.772 126 E CB 1.684 31.354 29.700 -0.050 0.000 1.155 126 E HN 0.925 nan 8.360 nan 0.000 0.408 127 G N 2.308 111.023 108.800 -0.143 0.000 2.325 127 G HA2 0.037 3.997 3.960 -0.000 0.000 0.295 127 G HA3 0.037 3.997 3.960 -0.000 0.000 0.295 127 G C -0.569 174.245 174.900 -0.145 0.000 1.274 127 G CA -0.256 44.755 45.100 -0.148 0.000 0.857 127 G HN 0.495 nan 8.290 nan 0.000 0.499 128 N N -2.263 116.359 118.700 -0.129 0.000 2.160 128 N HA 0.047 4.787 4.740 -0.000 0.000 0.242 128 N C 1.269 176.738 175.510 -0.068 0.000 1.204 128 N CA 0.589 53.590 53.050 -0.081 0.000 0.813 128 N CB 0.187 38.685 38.487 0.018 0.000 1.384 128 N HN 0.580 nan 8.380 nan 0.000 0.476 129 Y N 0.321 120.597 120.300 -0.041 0.000 2.473 129 Y HA 0.407 4.957 4.550 -0.000 0.000 0.329 129 Y C 0.354 176.238 175.900 -0.026 0.000 1.207 129 Y CA -0.028 58.059 58.100 -0.023 0.000 1.266 129 Y CB -0.366 38.096 38.460 0.003 0.000 1.091 129 Y HN -0.173 nan 8.280 nan 0.000 0.501 130 R N 0.480 120.814 120.500 -0.277 0.000 2.633 130 R HA 0.175 4.515 4.340 -0.000 0.000 0.348 130 R C 0.792 176.979 176.300 -0.189 0.000 1.100 130 R CA -0.142 55.803 56.100 -0.258 0.000 1.068 130 R CB -0.060 30.005 30.300 -0.391 0.000 1.351 130 R HN 0.414 nan 8.270 nan 0.000 0.575 131 N N 0.766 119.393 118.700 -0.122 0.000 2.166 131 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 131 N C 0.904 176.361 175.510 -0.088 0.000 1.019 131 N CA 1.183 54.167 53.050 -0.109 0.000 0.856 131 N CB 0.209 38.659 38.487 -0.061 0.000 0.993 131 N HN 0.250 nan 8.380 nan 0.000 0.426 132 L N 0.699 121.894 121.223 -0.046 0.000 2.928 132 L HA 0.246 4.586 4.340 -0.000 0.000 0.246 132 L C 0.866 177.727 176.870 -0.015 0.000 1.239 132 L CA -0.193 54.633 54.840 -0.024 0.000 1.035 132 L CB 0.083 42.144 42.059 0.002 0.000 1.360 132 L HN -0.025 nan 8.230 nan 0.000 0.529 133 N N -0.170 118.504 118.700 -0.042 0.000 2.905 133 N HA 0.101 4.841 4.740 -0.000 0.000 0.237 133 N C 0.146 175.642 175.510 -0.023 0.000 1.017 133 N CA 0.346 53.388 53.050 -0.015 0.000 1.127 133 N CB 0.228 38.714 38.487 -0.001 0.000 1.608 133 N HN 0.177 nan 8.380 nan 0.000 0.522 134 N N 1.306 119.952 118.700 -0.090 0.000 2.414 134 N HA 0.311 5.051 4.740 -0.000 0.000 0.256 134 N C -0.508 174.944 175.510 -0.097 0.000 1.029 134 N CA -0.040 52.969 53.050 -0.068 0.000 0.948 134 N CB 1.417 39.825 38.487 -0.131 0.000 1.102 134 N HN 0.157 nan 8.380 nan 0.000 0.496 135 L N 1.325 122.571 121.223 0.039 0.000 2.416 135 L HA 0.323 4.663 4.340 -0.000 0.000 0.262 135 L C 1.038 178.060 176.870 0.253 0.000 1.093 135 L CA -0.728 54.164 54.840 0.088 0.000 0.801 135 L CB 0.850 42.956 42.059 0.078 0.000 1.191 135 L HN 0.382 nan 8.230 nan 0.000 0.459 136 K N 1.984 122.564 120.400 0.301 0.000 3.245 136 K HA 0.016 4.336 4.320 -0.000 0.000 0.285 136 K C -0.405 176.268 176.600 0.122 0.000 1.156 136 K CA 0.101 56.552 56.287 0.274 0.000 1.162 136 K CB -0.213 32.393 32.500 0.176 0.000 1.365 136 K HN 0.390 nan 8.250 nan 0.000 0.316 137 Q N 0.386 120.275 119.800 0.149 0.000 2.257 137 Q HA 0.075 4.415 4.340 -0.000 0.000 0.262 137 Q C 0.740 176.801 176.000 0.103 0.000 0.997 137 Q CA -0.541 55.331 55.803 0.115 0.000 0.873 137 Q CB 1.398 30.209 28.738 0.122 0.000 1.312 137 Q HN 0.127 nan 8.270 nan 0.000 0.450 138 E N 0.887 121.143 120.200 0.092 0.000 2.072 138 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 138 E C -0.310 176.341 176.600 0.085 0.000 0.985 138 E CA 0.846 57.304 56.400 0.097 0.000 0.801 138 E CB 0.013 29.786 29.700 0.121 0.000 0.750 138 E HN 0.502 nan 8.360 nan 0.000 0.452 139 N N 0.749 119.520 118.700 0.119 0.000 2.483 139 N HA 0.286 5.026 4.740 -0.000 0.000 0.264 139 N C -0.722 174.808 175.510 0.033 0.000 1.197 139 N CA 0.335 53.461 53.050 0.126 0.000 0.927 139 N CB 1.115 39.710 38.487 0.181 0.000 1.065 139 N HN 0.033 nan 8.380 nan 0.000 0.461 140 A N 1.792 124.538 122.820 -0.123 0.000 2.534 140 A HA 0.463 4.783 4.320 -0.000 0.000 0.300 140 A C -1.678 175.814 177.584 -0.153 0.000 1.054 140 A CA -0.688 51.276 52.037 -0.122 0.000 0.858 140 A CB 0.223 19.099 19.000 -0.206 0.000 1.333 140 A HN 0.439 nan 8.150 nan 0.000 0.391 141 Y N 0.657 120.851 120.300 -0.176 0.000 2.732 141 Y HA 0.893 5.443 4.550 -0.000 0.000 0.327 141 Y C -0.144 175.698 175.900 -0.097 0.000 1.162 141 Y CA -1.336 56.718 58.100 -0.077 0.000 1.238 141 Y CB 1.626 40.070 38.460 -0.027 0.000 1.443 141 Y HN 0.900 nan 8.280 nan 0.000 0.584 142 L N 1.227 122.449 121.223 -0.001 0.000 2.751 142 L HA 0.503 4.843 4.340 -0.000 0.000 0.261 142 L C -2.528 174.182 176.870 -0.266 0.000 0.927 142 L CA -0.372 54.356 54.840 -0.187 0.000 0.968 142 L CB 1.138 42.986 42.059 -0.353 0.000 1.432 142 L HN 0.351 nan 8.230 nan 0.000 0.439 143 L N 6.053 127.066 121.223 -0.350 0.000 2.356 143 L HA 0.671 5.011 4.340 -0.000 0.000 0.277 143 L C -0.519 176.073 176.870 -0.463 0.000 0.996 143 L CA -0.153 54.380 54.840 -0.512 0.000 0.822 143 L CB 1.758 43.208 42.059 -1.015 0.000 1.256 143 L HN 0.483 nan 8.230 nan 0.000 0.413 144 I N 3.579 124.008 120.570 -0.234 0.000 2.569 144 I HA 0.659 4.829 4.170 -0.000 0.000 0.296 144 I C -0.110 176.094 176.117 0.145 0.000 1.028 144 I CA -0.800 60.434 61.300 -0.110 0.000 1.082 144 I CB 2.204 39.939 38.000 -0.442 0.000 1.264 144 I HN 0.689 nan 8.210 nan 0.000 0.429 145 R N 3.982 124.604 120.500 0.203 0.000 3.003 145 R HA 0.775 5.115 4.340 -0.000 0.000 0.251 145 R C -0.598 175.775 176.300 0.122 0.000 1.265 145 R CA -0.910 55.238 56.100 0.081 0.000 1.026 145 R CB 1.069 31.298 30.300 -0.119 0.000 1.307 145 R HN 0.511 nan 8.270 nan 0.000 0.475 146 R N 0.000 120.573 120.500 0.122 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.190 56.100 0.150 0.000 0.921 146 R CB 0.000 30.358 30.300 0.098 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535