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 1snp_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETX XXXXXVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.661 176.600 0.101 0.000 0.988 6 K CA 0.000 56.326 56.287 0.065 0.000 0.838 6 K CB 0.000 32.536 32.500 0.060 0.000 1.064 7 L N 3.159 124.451 121.223 0.115 0.000 2.436 7 L HA 0.358 4.692 4.340 -0.010 0.000 0.265 7 L C 0.402 177.398 176.870 0.210 0.000 1.168 7 L CA -0.480 54.462 54.840 0.170 0.000 0.815 7 L CB 0.695 42.855 42.059 0.170 0.000 1.109 7 L HN 0.540 nan 8.230 nan 0.000 0.462 8 H N 2.568 121.714 119.070 0.128 0.000 2.600 8 H HA 0.364 4.914 4.556 -0.010 0.000 0.357 8 H C -1.140 174.259 175.328 0.118 0.000 1.106 8 H CA -0.898 55.212 56.048 0.102 0.000 1.193 8 H CB 1.867 31.695 29.762 0.109 0.000 1.594 8 H HN 0.549 nan 8.280 nan 0.000 0.526 9 K N 3.353 123.475 120.400 -0.463 0.000 2.143 9 K HA 0.243 4.557 4.320 -0.010 0.000 0.272 9 K C -0.579 175.748 176.600 -0.455 0.000 1.001 9 K CA -0.419 55.662 56.287 -0.343 0.000 0.915 9 K CB 1.398 33.700 32.500 -0.330 0.000 1.047 9 K HN 0.575 nan 8.250 nan 0.000 0.458 10 E N 3.222 123.361 120.200 -0.101 0.000 2.248 10 E HA 0.276 4.620 4.350 -0.010 0.000 0.267 10 E C -2.512 174.138 176.600 0.083 0.000 0.877 10 E CA -2.245 54.192 56.400 0.062 0.000 0.759 10 E CB 1.999 31.914 29.700 0.357 0.000 1.182 10 E HN 0.343 nan 8.360 nan 0.000 0.418 11 P HA 0.205 nan 4.420 nan 0.000 0.272 11 P C -1.194 176.172 177.300 0.109 0.000 1.223 11 P CA -0.106 63.028 63.100 0.056 0.000 0.784 11 P CB 1.200 32.922 31.700 0.036 0.000 0.923 12 A N 1.714 124.574 122.820 0.066 0.000 2.593 12 A HA 0.771 5.085 4.320 -0.010 0.000 0.290 12 A C -0.951 176.656 177.584 0.038 0.000 1.126 12 A CA -0.459 51.627 52.037 0.082 0.000 0.695 12 A CB 1.185 20.185 19.000 -0.001 0.000 1.290 12 A HN 0.427 nan 8.150 nan 0.000 0.414 13 T N 1.175 115.758 114.554 0.049 0.000 2.848 13 T HA 0.480 4.824 4.350 -0.010 0.000 0.285 13 T C -0.514 174.204 174.700 0.031 0.000 0.995 13 T CA -0.330 61.789 62.100 0.032 0.000 0.970 13 T CB 1.139 70.029 68.868 0.038 0.000 0.976 13 T HN 0.766 nan 8.240 nan 0.000 0.441 14 L N 4.130 125.361 121.223 0.013 0.000 2.490 14 L HA 0.331 4.665 4.340 -0.010 0.000 0.274 14 L C 0.380 177.267 176.870 0.028 0.000 1.201 14 L CA 0.688 55.536 54.840 0.014 0.000 0.869 14 L CB -0.054 42.005 42.059 -0.001 0.000 1.123 14 L HN 0.769 nan 8.230 nan 0.000 0.484 15 I N 2.416 123.010 120.570 0.040 0.000 3.393 15 I HA 0.214 4.378 4.170 -0.010 0.000 0.250 15 I C 0.193 176.329 176.117 0.032 0.000 1.122 15 I CA -0.138 61.187 61.300 0.042 0.000 1.484 15 I CB 0.231 38.267 38.000 0.061 0.000 1.468 15 I HN 0.590 nan 8.210 nan 0.000 0.461 16 K N 1.047 121.468 120.400 0.036 0.000 2.557 16 K HA 0.600 4.914 4.320 -0.010 0.000 0.257 16 K C -1.621 174.995 176.600 0.025 0.000 0.933 16 K CA -0.578 55.725 56.287 0.026 0.000 0.820 16 K CB 2.108 34.623 32.500 0.025 0.000 1.330 16 K HN 0.070 nan 8.250 nan 0.000 0.432 17 A N 4.549 127.378 122.820 0.015 0.000 2.276 17 A HA 0.394 4.708 4.320 -0.010 0.000 0.300 17 A C 0.346 177.937 177.584 0.013 0.000 1.235 17 A CA -0.540 51.506 52.037 0.014 0.000 0.867 17 A CB 0.112 19.115 19.000 0.006 0.000 1.137 17 A HN 0.705 nan 8.150 nan 0.000 0.527 18 I N 1.393 121.972 120.570 0.014 0.000 2.404 18 I HA 0.095 4.259 4.170 -0.010 0.000 0.231 18 I C 1.139 177.258 176.117 0.003 0.000 1.064 18 I CA 1.730 63.034 61.300 0.006 0.000 1.383 18 I CB -0.274 37.727 38.000 0.002 0.000 1.171 18 I HN 0.840 nan 8.210 nan 0.000 0.422 19 D N -1.655 118.746 120.400 0.002 0.000 2.989 19 D HA 0.246 4.880 4.640 -0.010 0.000 0.284 19 D C 1.309 177.616 176.300 0.012 0.000 1.212 19 D CA 0.116 54.118 54.000 0.003 0.000 1.055 19 D CB -0.379 40.415 40.800 -0.009 0.000 1.351 19 D HN 0.072 nan 8.370 nan 0.000 0.611 20 G N -0.569 108.237 108.800 0.011 0.000 2.440 20 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.218 20 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.218 20 G C 0.724 175.631 174.900 0.012 0.000 1.154 20 G CA 1.624 46.736 45.100 0.020 0.000 0.767 20 G HN 0.696 nan 8.290 nan 0.000 0.552 21 D N -1.269 119.127 120.400 -0.006 0.000 2.440 21 D HA 0.177 4.811 4.640 -0.010 0.000 0.216 21 D C 0.182 176.476 176.300 -0.009 0.000 1.150 21 D CA -0.111 53.881 54.000 -0.013 0.000 0.832 21 D CB 0.105 40.888 40.800 -0.028 0.000 0.992 21 D HN 0.047 nan 8.370 nan 0.000 0.502 22 T N -0.011 114.543 114.554 -0.000 0.000 2.879 22 T HA 0.570 4.914 4.350 -0.010 0.000 0.290 22 T C -0.824 173.894 174.700 0.030 0.000 0.993 22 T CA -0.601 61.506 62.100 0.012 0.000 0.975 22 T CB 2.293 71.155 68.868 -0.010 0.000 0.981 22 T HN -0.126 nan 8.240 nan 0.000 0.439 23 V N 3.097 123.051 119.914 0.066 0.000 2.789 23 V HA 0.594 4.708 4.120 -0.010 0.000 0.311 23 V C -0.488 175.687 176.094 0.135 0.000 1.073 23 V CA -1.038 61.304 62.300 0.070 0.000 0.921 23 V CB 2.389 34.231 31.823 0.032 0.000 1.009 23 V HN 0.578 nan 8.190 nan 0.000 0.426 24 K N 4.225 124.689 120.400 0.107 0.000 2.240 24 K HA 0.699 5.013 4.320 -0.010 0.000 0.271 24 K C -1.386 175.302 176.600 0.147 0.000 1.018 24 K CA -0.236 56.133 56.287 0.138 0.000 0.874 24 K CB 1.024 33.573 32.500 0.083 0.000 1.098 24 K HN 0.595 nan 8.250 nan 0.000 0.458 25 L N 2.825 124.192 121.223 0.240 0.000 2.350 25 L HA 0.519 4.853 4.340 -0.010 0.000 0.260 25 L C -0.338 176.685 176.870 0.254 0.000 1.015 25 L CA -1.340 53.616 54.840 0.193 0.000 0.821 25 L CB 1.793 43.900 42.059 0.079 0.000 1.370 25 L HN 0.411 nan 8.230 nan 0.000 0.416 26 M N 2.516 122.228 119.600 0.187 0.000 2.077 26 M HA 0.320 4.794 4.480 -0.010 0.000 0.348 26 M C -1.524 174.931 176.300 0.258 0.000 1.252 26 M CA -0.131 55.281 55.300 0.186 0.000 1.096 26 M CB 0.201 32.866 32.600 0.109 0.000 1.568 26 M HN 0.359 nan 8.290 nan 0.000 0.456 27 Y N 4.960 125.369 120.300 0.180 0.000 2.326 27 Y HA 0.405 4.950 4.550 -0.010 0.000 0.329 27 Y C -0.175 175.827 175.900 0.170 0.000 0.973 27 Y CA -0.802 57.422 58.100 0.206 0.000 1.162 27 Y CB 0.950 39.649 38.460 0.398 0.000 1.147 27 Y HN 0.820 nan 8.280 nan 0.000 0.456 28 K N 4.827 125.015 120.400 -0.354 0.000 3.096 28 K HA -0.206 4.108 4.320 -0.010 0.000 0.266 28 K C 0.727 177.270 176.600 -0.096 0.000 1.043 28 K CA 0.960 57.068 56.287 -0.299 0.000 0.758 28 K CB -1.630 30.590 32.500 -0.468 0.000 1.260 28 K HN 1.409 nan 8.250 nan 0.000 0.481 29 G N -0.107 108.676 108.800 -0.029 0.000 2.160 29 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.251 29 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.251 29 G C -0.265 174.656 174.900 0.034 0.000 1.008 29 G CA 0.792 45.896 45.100 0.007 0.000 0.724 29 G HN 0.425 nan 8.290 nan 0.000 0.514 30 Q N -0.450 119.391 119.800 0.069 0.000 2.352 30 Q HA 0.540 4.875 4.340 -0.010 0.000 0.270 30 Q C -2.718 173.366 176.000 0.140 0.000 1.006 30 Q CA -1.560 54.297 55.803 0.089 0.000 0.880 30 Q CB 2.963 31.749 28.738 0.081 0.000 1.392 30 Q HN 0.145 nan 8.270 nan 0.000 0.401 31 P HA 0.192 nan 4.420 nan 0.000 0.271 31 P C -1.069 176.314 177.300 0.139 0.000 1.216 31 P CA -0.130 63.050 63.100 0.134 0.000 0.776 31 P CB 0.777 32.531 31.700 0.090 0.000 0.881 32 M N 1.232 120.937 119.600 0.175 0.000 2.414 32 M HA 0.252 4.726 4.480 -0.010 0.000 0.287 32 M C -1.334 175.001 176.300 0.057 0.000 1.181 32 M CA -0.322 55.020 55.300 0.069 0.000 0.933 32 M CB 2.459 35.091 32.600 0.054 0.000 1.732 32 M HN 0.115 nan 8.290 nan 0.000 0.486 33 T N 3.780 118.281 114.554 -0.089 0.000 2.799 33 T HA 0.597 4.941 4.350 -0.010 0.000 0.286 33 T C -1.140 173.433 174.700 -0.211 0.000 0.973 33 T CA 0.022 62.103 62.100 -0.032 0.000 1.035 33 T CB 0.220 69.070 68.868 -0.030 0.000 0.932 33 T HN 0.336 nan 8.240 nan 0.000 0.469 34 F N 2.007 121.936 119.950 -0.036 0.000 2.480 34 F HA 0.645 5.167 4.527 -0.010 0.000 0.329 34 F C 0.406 176.159 175.800 -0.078 0.000 1.091 34 F CA -1.237 56.718 58.000 -0.076 0.000 0.972 34 F CB 1.620 40.539 39.000 -0.135 0.000 1.150 34 F HN 0.264 nan 8.300 nan 0.000 0.467 35 R N 2.685 123.222 120.500 0.061 0.000 2.338 35 R HA 0.575 4.909 4.340 -0.010 0.000 0.317 35 R C -1.631 174.660 176.300 -0.016 0.000 0.968 35 R CA -0.657 55.443 56.100 -0.001 0.000 0.849 35 R CB 0.561 30.833 30.300 -0.046 0.000 1.128 35 R HN 0.542 nan 8.270 nan 0.000 0.448 36 L N 5.268 126.472 121.223 -0.031 0.000 2.462 36 L HA 0.181 4.515 4.340 -0.010 0.000 0.272 36 L C 0.141 176.951 176.870 -0.099 0.000 1.166 36 L CA 0.530 55.329 54.840 -0.069 0.000 0.880 36 L CB 0.184 42.217 42.059 -0.044 0.000 1.142 36 L HN 0.608 nan 8.230 nan 0.000 0.473 37 L N 5.355 126.459 121.223 -0.198 0.000 2.461 37 L HA 0.043 4.377 4.340 -0.010 0.000 0.272 37 L C 1.002 177.830 176.870 -0.069 0.000 1.197 37 L CA -0.290 54.418 54.840 -0.220 0.000 0.836 37 L CB 0.194 41.904 42.059 -0.581 0.000 1.105 37 L HN 0.579 nan 8.230 nan 0.000 0.477 38 L N 1.831 123.053 121.223 -0.001 0.000 4.179 38 L HA -0.215 4.119 4.340 -0.010 0.000 0.418 38 L C -0.280 176.612 176.870 0.035 0.000 1.168 38 L CA 0.326 55.201 54.840 0.059 0.000 0.972 38 L CB -1.806 40.337 42.059 0.140 0.000 2.005 38 L HN 0.521 nan 8.230 nan 0.000 0.935 39 V N -4.730 115.186 119.914 0.005 0.000 2.876 39 V HA 0.820 4.934 4.120 -0.010 0.000 0.312 39 V C -0.575 175.502 176.094 -0.030 0.000 1.085 39 V CA -0.695 61.599 62.300 -0.011 0.000 0.945 39 V CB 2.622 34.437 31.823 -0.012 0.000 1.017 39 V HN 0.066 nan 8.190 nan 0.000 0.428 40 D N 3.115 123.488 120.400 -0.044 0.000 2.440 40 D HA 0.461 5.095 4.640 -0.010 0.000 0.252 40 D C 0.235 176.492 176.300 -0.071 0.000 1.180 40 D CA 0.053 54.022 54.000 -0.052 0.000 0.894 40 D CB 1.837 42.604 40.800 -0.055 0.000 1.111 40 D HN 1.010 nan 8.370 nan 0.000 0.544 41 T N -0.758 113.758 114.554 -0.063 0.000 2.918 41 T HA 0.638 4.982 4.350 -0.010 0.000 0.283 41 T C -2.519 172.144 174.700 -0.061 0.000 1.001 41 T CA -1.963 60.094 62.100 -0.072 0.000 1.041 41 T CB 1.477 70.314 68.868 -0.052 0.000 1.028 41 T HN -0.095 nan 8.240 nan 0.000 0.511 42 P HA 0.387 nan 4.420 nan 0.000 0.276 42 P C -0.462 176.821 177.300 -0.028 0.000 1.230 42 P CA -0.382 62.696 63.100 -0.037 0.000 0.776 42 P CB 0.367 32.062 31.700 -0.008 0.000 0.888 43 E N 1.355 121.536 120.200 -0.031 0.000 2.360 43 E HA 0.162 4.506 4.350 -0.010 0.000 0.269 43 E C 0.307 176.891 176.600 -0.027 0.000 1.022 43 E CA 0.118 56.500 56.400 -0.031 0.000 0.887 43 E CB 0.191 29.870 29.700 -0.035 0.000 0.990 43 E HN 0.439 nan 8.360 nan 0.000 0.426 52 E N 1.919 122.093 120.200 -0.043 0.000 2.280 52 E HA 0.457 4.801 4.350 -0.010 0.000 0.264 52 E C -0.300 176.258 176.600 -0.071 0.000 1.064 52 E CA -1.116 55.255 56.400 -0.048 0.000 0.900 52 E CB 1.552 31.231 29.700 -0.035 0.000 1.123 52 E HN 0.483 nan 8.360 nan 0.000 0.418 53 K N 1.132 121.477 120.400 -0.092 0.000 2.472 53 K HA -0.121 4.193 4.320 -0.010 0.000 0.280 53 K C -0.931 175.596 176.600 -0.122 0.000 1.028 53 K CA 0.678 56.846 56.287 -0.198 0.000 1.045 53 K CB -0.195 32.200 32.500 -0.175 0.000 0.902 53 K HN 0.575 nan 8.250 nan 0.000 0.478 54 Y N 0.655 120.911 120.300 -0.073 0.000 4.936 54 Y HA -0.282 4.262 4.550 -0.008 0.000 0.260 54 Y C 1.463 177.318 175.900 -0.076 0.000 0.928 54 Y CA 1.370 59.419 58.100 -0.084 0.000 1.869 54 Y CB -1.976 36.409 38.460 -0.124 0.000 1.344 54 Y HN 0.805 nan 8.280 nan 0.000 0.521 55 G N -0.065 108.752 108.800 0.028 0.000 2.446 55 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.217 55 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.217 55 G C -0.519 174.389 174.900 0.015 0.000 1.168 55 G CA 1.585 46.691 45.100 0.009 0.000 0.771 55 G HN 0.398 nan 8.290 nan 0.000 0.551 56 P HA 0.000 nan 4.420 nan 0.000 0.218 56 P C 1.427 178.752 177.300 0.042 0.000 1.149 56 P CA 1.198 64.305 63.100 0.011 0.000 0.817 56 P CB 0.102 31.796 31.700 -0.010 0.000 0.785 57 E N -0.592 119.648 120.200 0.067 0.000 2.107 57 E HA -0.059 4.285 4.350 -0.010 0.000 0.191 57 E C 2.112 178.771 176.600 0.098 0.000 0.982 57 E CA 1.263 57.725 56.400 0.103 0.000 0.809 57 E CB -0.921 28.882 29.700 0.172 0.000 0.756 57 E HN 0.110 nan 8.360 nan 0.000 0.459 58 A N 0.226 123.081 122.820 0.059 0.000 1.897 58 A HA -0.129 4.185 4.320 -0.010 0.000 0.215 58 A C 2.296 179.933 177.584 0.089 0.000 1.181 58 A CA 1.536 53.591 52.037 0.029 0.000 0.620 58 A CB -0.525 18.463 19.000 -0.020 0.000 0.821 58 A HN 0.163 nan 8.150 nan 0.000 0.443 59 S N -0.052 115.686 115.700 0.063 0.000 2.348 59 S HA -0.081 4.383 4.470 -0.010 0.000 0.221 59 S C 2.353 176.999 174.600 0.077 0.000 1.033 59 S CA 1.313 59.547 58.200 0.056 0.000 1.010 59 S CB -0.504 62.714 63.200 0.030 0.000 0.891 59 S HN 0.793 nan 8.310 nan 0.000 0.442 60 A N 0.782 123.654 122.820 0.085 0.000 1.908 60 A HA -0.103 4.211 4.320 -0.010 0.000 0.218 60 A C 1.926 179.576 177.584 0.110 0.000 1.181 60 A CA 1.569 53.654 52.037 0.080 0.000 0.627 60 A CB -0.893 18.152 19.000 0.075 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.445 61 F N 1.274 121.221 119.950 -0.004 0.000 2.102 61 F HA -0.161 4.360 4.527 -0.010 0.000 0.298 61 F C 2.514 178.304 175.800 -0.016 0.000 1.105 61 F CA 2.360 60.355 58.000 -0.009 0.000 1.239 61 F CB -0.611 38.382 39.000 -0.011 0.000 0.991 61 F HN 0.209 nan 8.300 nan 0.000 0.474 62 T N 0.581 115.286 114.554 0.251 0.000 2.708 62 T HA -0.244 4.100 4.350 -0.010 0.000 0.266 62 T C 1.967 176.662 174.700 -0.009 0.000 1.037 62 T CA 1.758 63.925 62.100 0.111 0.000 1.146 62 T CB -0.364 68.571 68.868 0.112 0.000 0.865 62 T HN 0.262 nan 8.240 nan 0.000 0.435 63 K N 1.342 121.745 120.400 0.004 0.000 2.009 63 K HA -0.173 4.141 4.320 -0.010 0.000 0.210 63 K C 2.399 178.967 176.600 -0.054 0.000 1.049 63 K CA 1.567 57.844 56.287 -0.018 0.000 0.929 63 K CB -0.159 32.340 32.500 -0.001 0.000 0.714 63 K HN 0.208 nan 8.250 nan 0.000 0.440 64 K N 0.579 120.932 120.400 -0.078 0.000 2.032 64 K HA -0.202 4.112 4.320 -0.010 0.000 0.209 64 K C 2.230 178.736 176.600 -0.157 0.000 1.048 64 K CA 1.817 58.038 56.287 -0.111 0.000 0.927 64 K CB -0.175 32.248 32.500 -0.128 0.000 0.712 64 K HN 0.253 nan 8.250 nan 0.000 0.441 65 M N 1.071 120.528 119.600 -0.238 0.000 2.117 65 M HA -0.160 4.314 4.480 -0.010 0.000 0.262 65 M C 1.988 178.209 176.300 -0.133 0.000 1.065 65 M CA 1.837 56.992 55.300 -0.243 0.000 1.114 65 M CB 0.081 32.479 32.600 -0.337 0.000 1.361 65 M HN 0.198 nan 8.290 nan 0.000 0.408 66 V N -3.335 116.521 119.914 -0.096 0.000 2.951 66 V HA -0.034 4.080 4.120 -0.010 0.000 0.255 66 V C 1.503 177.568 176.094 -0.048 0.000 1.088 66 V CA 1.270 63.533 62.300 -0.063 0.000 1.109 66 V CB -0.883 30.911 31.823 -0.048 0.000 0.724 66 V HN 0.455 nan 8.190 nan 0.000 0.471 67 E N 1.258 121.428 120.200 -0.050 0.000 2.112 67 E HA -0.068 4.276 4.350 -0.010 0.000 0.190 67 E C 1.558 178.136 176.600 -0.037 0.000 0.979 67 E CA 1.143 57.521 56.400 -0.036 0.000 0.814 67 E CB -0.162 29.519 29.700 -0.031 0.000 0.762 67 E HN 0.597 nan 8.360 nan 0.000 0.460 68 N N 0.733 119.402 118.700 -0.051 0.000 2.461 68 N HA 0.037 4.771 4.740 -0.010 0.000 0.188 68 N C 0.003 175.488 175.510 -0.042 0.000 1.134 68 N CA 0.180 53.202 53.050 -0.047 0.000 0.878 68 N CB 0.272 38.724 38.487 -0.059 0.000 0.972 68 N HN 0.012 nan 8.380 nan 0.000 0.456 69 A N 0.898 123.692 122.820 -0.042 0.000 2.388 69 A HA 0.195 4.509 4.320 -0.010 0.000 0.257 69 A C 1.105 178.676 177.584 -0.022 0.000 1.095 69 A CA -0.246 51.771 52.037 -0.033 0.000 0.791 69 A CB 0.799 19.779 19.000 -0.033 0.000 1.029 69 A HN 0.086 nan 8.150 nan 0.000 0.489 70 K N 0.625 121.015 120.400 -0.018 0.000 2.211 70 K HA 0.047 4.361 4.320 -0.010 0.000 0.201 70 K C -0.111 176.483 176.600 -0.010 0.000 1.052 70 K CA 0.959 57.238 56.287 -0.013 0.000 0.973 70 K CB 0.105 32.598 32.500 -0.012 0.000 0.766 70 K HN 0.602 nan 8.250 nan 0.000 0.466 71 K N 1.169 121.563 120.400 -0.010 0.000 2.471 71 K HA 0.366 4.680 4.320 -0.010 0.000 0.252 71 K C -1.105 175.492 176.600 -0.004 0.000 0.938 71 K CA -0.562 55.721 56.287 -0.007 0.000 0.796 71 K CB 2.219 34.714 32.500 -0.009 0.000 1.161 71 K HN -0.149 nan 8.250 nan 0.000 0.425 72 I N 2.621 123.187 120.570 -0.007 0.000 2.441 72 I HA 0.356 4.520 4.170 -0.010 0.000 0.295 72 I C -0.142 175.970 176.117 -0.009 0.000 0.994 72 I CA -0.547 60.746 61.300 -0.012 0.000 1.144 72 I CB 1.709 39.689 38.000 -0.034 0.000 1.314 72 I HN 0.658 nan 8.210 nan 0.000 0.445 73 E N 4.258 124.464 120.200 0.011 0.000 2.340 73 E HA 0.590 4.934 4.350 -0.010 0.000 0.273 73 E C -1.143 175.459 176.600 0.003 0.000 0.891 73 E CA -0.810 55.594 56.400 0.007 0.000 0.757 73 E CB 3.349 33.043 29.700 -0.011 0.000 1.231 73 E HN 0.420 nan 8.360 nan 0.000 0.439 74 V N -0.876 118.992 119.914 -0.076 0.000 2.715 74 V HA 0.653 4.767 4.120 -0.010 0.000 0.310 74 V C -0.555 175.498 176.094 -0.068 0.000 1.054 74 V CA -0.593 61.572 62.300 -0.224 0.000 0.928 74 V CB 1.810 33.249 31.823 -0.640 0.000 1.007 74 V HN 0.816 nan 8.190 nan 0.000 0.437 75 E N 3.165 123.351 120.200 -0.024 0.000 2.283 75 E HA 0.458 4.803 4.350 -0.010 0.000 0.258 75 E C -1.672 175.012 176.600 0.139 0.000 0.893 75 E CA -0.616 55.887 56.400 0.170 0.000 0.798 75 E CB 1.359 31.299 29.700 0.398 0.000 1.242 75 E HN 0.696 nan 8.360 nan 0.000 0.414 76 F N 2.082 122.147 119.950 0.192 0.000 2.410 76 F HA 0.175 4.696 4.527 -0.010 0.000 0.334 76 F C 1.272 177.190 175.800 0.197 0.000 1.134 76 F CA 0.130 58.223 58.000 0.155 0.000 1.227 76 F CB 0.643 39.722 39.000 0.131 0.000 1.194 76 F HN 0.470 nan 8.300 nan 0.000 0.571 77 D N 0.819 121.425 120.400 0.344 0.000 2.511 77 D HA 0.126 4.760 4.640 -0.010 0.000 0.276 77 D C 0.876 177.305 176.300 0.214 0.000 1.220 77 D CA -0.295 53.876 54.000 0.284 0.000 1.077 77 D CB 0.956 41.897 40.800 0.235 0.000 1.126 77 D HN 0.585 nan 8.370 nan 0.000 0.583 78 K N -0.581 119.908 120.400 0.148 0.000 2.418 78 K HA 0.183 4.497 4.320 -0.010 0.000 0.195 78 K C 1.109 177.756 176.600 0.078 0.000 1.035 78 K CA -0.028 56.320 56.287 0.101 0.000 1.003 78 K CB 0.102 32.645 32.500 0.072 0.000 0.793 78 K HN 0.214 nan 8.250 nan 0.000 0.494 79 G N 1.209 110.061 108.800 0.086 0.000 2.582 79 G HA2 0.066 4.020 3.960 -0.010 0.000 0.232 79 G HA3 0.066 4.020 3.960 -0.010 0.000 0.232 79 G C -0.896 174.043 174.900 0.065 0.000 1.458 79 G CA -0.731 44.402 45.100 0.054 0.000 1.062 79 G HN 0.220 nan 8.290 nan 0.000 0.566 80 Q N 0.073 119.903 119.800 0.051 0.000 2.300 80 Q HA 0.113 4.447 4.340 -0.010 0.000 0.280 80 Q C 0.943 177.031 176.000 0.146 0.000 1.033 80 Q CA -0.156 55.691 55.803 0.074 0.000 0.903 80 Q CB 0.913 29.685 28.738 0.056 0.000 1.195 80 Q HN 0.314 nan 8.270 nan 0.000 0.386 81 R N 0.809 121.374 120.500 0.109 0.000 2.297 81 R HA 0.042 4.376 4.340 -0.010 0.000 0.197 81 R C 0.625 177.044 176.300 0.198 0.000 0.943 81 R CA 0.403 56.611 56.100 0.181 0.000 1.038 81 R CB -0.098 30.139 30.300 -0.105 0.000 0.957 81 R HN 0.722 nan 8.270 nan 0.000 0.484 82 T N -1.335 113.294 114.554 0.125 0.000 2.900 82 T HA 0.372 4.716 4.350 -0.010 0.000 0.303 82 T C -0.779 173.978 174.700 0.095 0.000 1.142 82 T CA -1.138 61.009 62.100 0.078 0.000 1.007 82 T CB 2.757 71.638 68.868 0.023 0.000 1.156 82 T HN 0.011 nan 8.240 nan 0.000 0.490 83 D N 0.430 120.858 120.400 0.046 0.000 2.529 83 D HA 0.278 4.912 4.640 -0.010 0.000 0.273 83 D C 1.321 177.619 176.300 -0.003 0.000 1.197 83 D CA -1.014 53.006 54.000 0.033 0.000 1.070 83 D CB 0.816 41.585 40.800 -0.052 0.000 1.134 83 D HN 0.770 nan 8.370 nan 0.000 0.590 84 K N -0.965 119.383 120.400 -0.087 0.000 2.281 84 K HA -0.185 4.129 4.320 -0.010 0.000 0.203 84 K C 1.018 177.402 176.600 -0.360 0.000 1.046 84 K CA 1.210 57.341 56.287 -0.259 0.000 0.938 84 K CB -0.603 31.657 32.500 -0.400 0.000 0.737 84 K HN 0.365 nan 8.250 nan 0.000 0.458 85 Y N 0.767 121.051 120.300 -0.027 0.000 2.461 85 Y HA 0.236 4.780 4.550 -0.010 0.000 0.277 85 Y C 1.409 177.286 175.900 -0.038 0.000 1.182 85 Y CA 0.199 58.280 58.100 -0.032 0.000 1.276 85 Y CB 0.507 38.943 38.460 -0.040 0.000 1.087 85 Y HN 0.361 nan 8.280 nan 0.000 0.519 86 G N 0.811 109.641 108.800 0.049 0.000 2.136 86 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.242 86 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.242 86 G C 0.210 175.092 174.900 -0.030 0.000 0.989 86 G CA -0.383 44.722 45.100 0.008 0.000 0.682 86 G HN 0.343 nan 8.290 nan 0.000 0.522 87 R N 0.391 120.879 120.500 -0.021 0.000 2.308 87 R HA 0.508 4.842 4.340 -0.010 0.000 0.305 87 R C 1.115 177.318 176.300 -0.162 0.000 1.053 87 R CA 0.064 56.098 56.100 -0.109 0.000 0.957 87 R CB 1.001 31.266 30.300 -0.058 0.000 1.022 87 R HN 0.280 nan 8.270 nan 0.000 0.461 88 G N 2.708 111.263 108.800 -0.409 0.000 2.491 88 G HA2 0.240 4.194 3.960 -0.010 0.000 0.242 88 G HA3 0.240 4.194 3.960 -0.010 0.000 0.242 88 G C -0.326 174.533 174.900 -0.069 0.000 1.266 88 G CA -0.529 44.377 45.100 -0.322 0.000 0.844 88 G HN 0.390 nan 8.290 nan 0.000 0.571 89 L N 1.751 123.040 121.223 0.110 0.000 2.318 89 L HA 0.666 5.000 4.340 -0.010 0.000 0.277 89 L C 0.390 177.226 176.870 -0.058 0.000 1.008 89 L CA -0.404 54.460 54.840 0.039 0.000 0.846 89 L CB 1.194 43.303 42.059 0.082 0.000 1.220 89 L HN 0.722 nan 8.230 nan 0.000 0.423 90 A N 2.338 125.040 122.820 -0.197 0.000 2.588 90 A HA 0.778 5.092 4.320 -0.010 0.000 0.290 90 A C -1.971 175.365 177.584 -0.413 0.000 1.136 90 A CA -0.499 51.301 52.037 -0.395 0.000 0.681 90 A CB 1.105 19.732 19.000 -0.622 0.000 1.282 90 A HN 0.399 nan 8.150 nan 0.000 0.421 91 Y N 0.595 120.835 120.300 -0.101 0.000 2.326 91 Y HA 0.538 5.082 4.550 -0.010 0.000 0.337 91 Y C 0.249 176.004 175.900 -0.241 0.000 1.023 91 Y CA -0.601 57.419 58.100 -0.133 0.000 1.143 91 Y CB 1.123 39.582 38.460 -0.001 0.000 1.183 91 Y HN 0.323 nan 8.280 nan 0.000 0.485 92 I N 4.512 124.962 120.570 -0.201 0.000 2.377 92 I HA 0.234 4.398 4.170 -0.010 0.000 0.293 92 I C -0.850 175.073 176.117 -0.323 0.000 0.987 92 I CA -1.358 59.814 61.300 -0.213 0.000 1.185 92 I CB 0.849 38.736 38.000 -0.189 0.000 1.341 92 I HN 0.527 nan 8.210 nan 0.000 0.455 93 Y N 3.619 123.876 120.300 -0.071 0.000 2.364 93 Y HA 0.631 5.175 4.550 -0.011 0.000 0.340 93 Y C 0.366 176.226 175.900 -0.066 0.000 0.975 93 Y CA -0.913 57.152 58.100 -0.058 0.000 1.089 93 Y CB 2.009 40.435 38.460 -0.058 0.000 1.192 93 Y HN 0.622 nan 8.280 nan 0.000 0.454 94 A N 2.560 125.419 122.820 0.064 0.000 2.293 94 A HA 0.525 4.839 4.320 -0.010 0.000 0.312 94 A C -0.510 177.089 177.584 0.025 0.000 1.309 94 A CA -0.706 51.339 52.037 0.013 0.000 0.839 94 A CB 0.023 19.002 19.000 -0.037 0.000 1.155 94 A HN 0.897 nan 8.150 nan 0.000 0.501 95 D N 2.070 122.482 120.400 0.020 0.000 2.689 95 D HA -0.215 4.420 4.640 -0.010 0.000 0.237 95 D C 1.248 177.563 176.300 0.025 0.000 1.148 95 D CA 2.546 56.552 54.000 0.009 0.000 0.656 95 D CB -1.222 39.574 40.800 -0.007 0.000 1.050 95 D HN 1.859 nan 8.370 nan 0.000 0.426 96 G N -0.670 108.162 108.800 0.054 0.000 2.267 96 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.257 96 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.257 96 G C 0.323 175.326 174.900 0.173 0.000 0.998 96 G CA 0.717 45.855 45.100 0.064 0.000 0.620 96 G HN 0.479 nan 8.290 nan 0.000 0.529 97 K N 0.748 121.226 120.400 0.131 0.000 2.227 97 K HA 0.502 4.816 4.320 -0.010 0.000 0.280 97 K C 0.379 177.005 176.600 0.043 0.000 1.041 97 K CA -0.623 55.720 56.287 0.093 0.000 0.905 97 K CB 1.391 33.907 32.500 0.027 0.000 1.068 97 K HN 0.252 nan 8.250 nan 0.000 0.470 98 M N 4.544 124.106 119.600 -0.064 0.000 2.251 98 M HA -0.032 4.442 4.480 -0.010 0.000 0.346 98 M C 0.776 176.956 176.300 -0.199 0.000 1.499 98 M CA -0.015 55.032 55.300 -0.421 0.000 1.128 98 M CB 0.812 33.073 32.600 -0.565 0.000 1.809 98 M HN 0.493 nan 8.290 nan 0.000 0.464 99 V N 5.037 124.841 119.914 -0.184 0.000 2.407 99 V HA -0.298 3.816 4.120 -0.010 0.000 0.248 99 V C 1.634 177.728 176.094 0.001 0.000 1.055 99 V CA 2.155 64.431 62.300 -0.039 0.000 1.049 99 V CB -1.078 30.719 31.823 -0.044 0.000 0.662 99 V HN 0.826 nan 8.190 nan 0.000 0.455 100 N N 0.393 119.060 118.700 -0.055 0.000 2.043 100 N HA -0.204 4.530 4.740 -0.010 0.000 0.193 100 N C 1.936 177.448 175.510 0.004 0.000 1.037 100 N CA 1.586 54.635 53.050 -0.001 0.000 0.851 100 N CB -0.397 38.130 38.487 0.067 0.000 1.027 100 N HN 0.464 nan 8.380 nan 0.000 0.422 101 E N 0.841 121.024 120.200 -0.028 0.000 2.072 101 E HA -0.059 4.285 4.350 -0.010 0.000 0.191 101 E C 1.818 178.422 176.600 0.006 0.000 0.985 101 E CA 0.981 57.368 56.400 -0.021 0.000 0.801 101 E CB -0.201 29.462 29.700 -0.061 0.000 0.750 101 E HN 0.316 nan 8.360 nan 0.000 0.452 102 A N 1.380 124.229 122.820 0.047 0.000 1.908 102 A HA -0.175 4.139 4.320 -0.010 0.000 0.218 102 A C 2.481 180.101 177.584 0.060 0.000 1.181 102 A CA 1.457 53.584 52.037 0.149 0.000 0.627 102 A CB -0.793 18.378 19.000 0.285 0.000 0.818 102 A HN 0.308 nan 8.150 nan 0.000 0.445 103 L N -0.768 120.458 121.223 0.004 0.000 2.017 103 L HA -0.166 4.168 4.340 -0.010 0.000 0.208 103 L C 2.570 179.307 176.870 -0.222 0.000 1.073 103 L CA 1.184 55.865 54.840 -0.265 0.000 0.745 103 L CB -0.511 41.478 42.059 -0.116 0.000 0.894 103 L HN 0.260 nan 8.230 nan 0.000 0.432 104 V N -0.316 119.545 119.914 -0.088 0.000 2.295 104 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 104 V C 2.649 178.734 176.094 -0.015 0.000 1.049 104 V CA 1.755 64.037 62.300 -0.030 0.000 1.024 104 V CB -0.574 31.256 31.823 0.012 0.000 0.648 104 V HN 0.399 nan 8.190 nan 0.000 0.447 105 R N 0.558 121.042 120.500 -0.027 0.000 2.120 105 R HA -0.170 4.164 4.340 -0.010 0.000 0.234 105 R C 2.049 178.329 176.300 -0.034 0.000 1.123 105 R CA 1.552 57.644 56.100 -0.015 0.000 0.975 105 R CB -0.564 29.736 30.300 0.000 0.000 0.866 105 R HN 0.485 nan 8.270 nan 0.000 0.446 106 Q N -0.858 118.873 119.800 -0.114 0.000 2.403 106 Q HA 0.195 4.529 4.340 -0.010 0.000 0.203 106 Q C 0.434 176.324 176.000 -0.183 0.000 0.932 106 Q CA 0.810 56.509 55.803 -0.174 0.000 0.945 106 Q CB 0.269 28.775 28.738 -0.387 0.000 1.045 106 Q HN 0.501 nan 8.270 nan 0.000 0.511 107 G N 0.147 108.882 108.800 -0.107 0.000 2.160 107 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.251 107 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.251 107 G C 0.288 174.971 174.900 -0.362 0.000 1.008 107 G CA 0.573 45.607 45.100 -0.111 0.000 0.724 107 G HN 0.414 nan 8.290 nan 0.000 0.514 108 L N -0.573 120.441 121.223 -0.349 0.000 2.700 108 L HA 0.658 4.992 4.340 -0.010 0.000 0.234 108 L C 1.081 177.788 176.870 -0.272 0.000 1.156 108 L CA 0.602 55.223 54.840 -0.364 0.000 0.946 108 L CB 0.106 41.912 42.059 -0.422 0.000 1.216 108 L HN 0.681 nan 8.230 nan 0.000 0.493 109 A N -0.335 122.341 122.820 -0.240 0.000 2.586 109 A HA 0.632 4.946 4.320 -0.010 0.000 0.291 109 A C -1.380 176.135 177.584 -0.115 0.000 1.062 109 A CA -0.747 51.189 52.037 -0.169 0.000 0.666 109 A CB 1.386 20.320 19.000 -0.111 0.000 1.281 109 A HN 0.000 nan 8.150 nan 0.000 0.421 110 K N 0.251 120.599 120.400 -0.085 0.000 2.221 110 K HA 0.641 4.955 4.320 -0.010 0.000 0.243 110 K C -0.865 175.737 176.600 0.003 0.000 0.968 110 K CA -0.872 55.420 56.287 0.009 0.000 0.846 110 K CB 2.270 34.749 32.500 -0.036 0.000 1.141 110 K HN 0.400 nan 8.250 nan 0.000 0.434 111 V N 2.443 122.375 119.914 0.030 0.000 2.470 111 V HA 0.120 4.234 4.120 -0.010 0.000 0.276 111 V C 0.397 176.449 176.094 -0.070 0.000 1.040 111 V CA -0.254 62.048 62.300 0.003 0.000 1.008 111 V CB 0.625 32.459 31.823 0.018 0.000 0.990 111 V HN 0.876 nan 8.190 nan 0.000 0.477 112 A N 5.130 127.917 122.820 -0.056 0.000 2.287 112 A HA 0.637 4.951 4.320 -0.010 0.000 0.273 112 A C -0.495 177.049 177.584 -0.068 0.000 1.091 112 A CA -0.418 51.559 52.037 -0.101 0.000 0.817 112 A CB 0.154 19.151 19.000 -0.005 0.000 1.069 112 A HN 0.693 nan 8.150 nan 0.000 0.492 113 Y N 0.119 120.463 120.300 0.073 0.000 2.480 113 Y HA 0.247 4.792 4.550 -0.009 0.000 0.338 113 Y C 0.999 176.962 175.900 0.106 0.000 1.220 113 Y CA 0.113 58.263 58.100 0.082 0.000 1.430 113 Y CB 0.123 38.632 38.460 0.081 0.000 1.311 113 Y HN 0.341 nan 8.280 nan 0.000 0.575 114 V N 3.378 123.446 119.914 0.256 0.000 2.901 114 V HA -0.180 3.934 4.120 -0.010 0.000 0.307 114 V C -0.515 175.723 176.094 0.240 0.000 1.084 114 V CA 0.175 62.596 62.300 0.202 0.000 1.184 114 V CB -0.202 31.705 31.823 0.141 0.000 0.941 114 V HN 0.644 nan 8.190 nan 0.000 0.493 115 Y N 4.887 125.236 120.300 0.081 0.000 2.326 115 Y HA 0.421 4.965 4.550 -0.010 0.000 0.331 115 Y C 0.499 176.427 175.900 0.047 0.000 0.962 115 Y CA -1.505 56.632 58.100 0.062 0.000 1.167 115 Y CB 0.911 39.405 38.460 0.057 0.000 1.148 115 Y HN 0.654 nan 8.280 nan 0.000 0.463 116 K N 4.467 124.589 120.400 -0.464 0.000 3.071 116 K HA -0.220 4.094 4.320 -0.010 0.000 0.262 116 K C 0.831 177.355 176.600 -0.127 0.000 0.977 116 K CA 1.154 57.220 56.287 -0.369 0.000 0.721 116 K CB -1.925 30.239 32.500 -0.559 0.000 1.293 116 K HN 1.493 nan 8.250 nan 0.000 0.475 117 G N -0.276 108.496 108.800 -0.047 0.000 2.141 117 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.242 117 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.242 117 G C -0.197 174.732 174.900 0.049 0.000 0.982 117 G CA 0.091 45.194 45.100 0.005 0.000 0.662 117 G HN 0.356 nan 8.290 nan 0.000 0.527 118 N N 1.322 120.069 118.700 0.078 0.000 2.767 118 N HA 0.298 5.032 4.740 -0.010 0.000 0.238 118 N C 0.670 176.263 175.510 0.139 0.000 1.083 118 N CA 0.282 53.402 53.050 0.117 0.000 0.964 118 N CB 0.748 39.311 38.487 0.125 0.000 1.252 118 N HN 0.656 nan 8.380 nan 0.000 0.512 119 N N -0.851 117.925 118.700 0.126 0.000 2.116 119 N HA 0.005 4.739 4.740 -0.010 0.000 0.230 119 N C 0.764 176.327 175.510 0.089 0.000 1.326 119 N CA -0.226 52.899 53.050 0.125 0.000 0.867 119 N CB -0.126 38.416 38.487 0.090 0.000 1.174 119 N HN -0.091 nan 8.380 nan 0.000 0.506 120 T N 0.311 114.888 114.554 0.040 0.000 2.653 120 T HA -0.180 4.164 4.350 -0.010 0.000 0.268 120 T C 0.586 175.154 174.700 -0.221 0.000 1.035 120 T CA 1.694 63.705 62.100 -0.148 0.000 1.154 120 T CB -0.359 68.313 68.868 -0.328 0.000 0.862 120 T HN 0.429 nan 8.240 nan 0.000 0.441 121 H N 0.362 119.444 119.070 0.020 0.000 2.519 121 H HA 0.299 4.849 4.556 -0.010 0.000 0.289 121 H C 1.902 177.253 175.328 0.040 0.000 1.040 121 H CA -0.101 55.902 56.048 -0.075 0.000 1.165 121 H CB -0.108 29.427 29.762 -0.379 0.000 1.462 121 H HN 0.582 nan 8.280 nan 0.000 0.555 122 E N 0.833 121.130 120.200 0.161 0.000 2.077 122 E HA -0.189 4.155 4.350 -0.010 0.000 0.193 122 E C 1.440 178.092 176.600 0.088 0.000 0.989 122 E CA 0.862 57.339 56.400 0.129 0.000 0.800 122 E CB 0.452 30.218 29.700 0.109 0.000 0.746 122 E HN 0.202 nan 8.360 nan 0.000 0.452 123 Q N 0.470 120.314 119.800 0.073 0.000 2.050 123 Q HA -0.154 4.181 4.340 -0.010 0.000 0.202 123 Q C 2.323 178.348 176.000 0.041 0.000 0.980 123 Q CA 0.881 56.714 55.803 0.049 0.000 0.840 123 Q CB -0.583 28.180 28.738 0.041 0.000 0.898 123 Q HN 0.329 nan 8.270 nan 0.000 0.424 124 L N 0.367 121.621 121.223 0.053 0.000 2.013 124 L HA -0.189 4.145 4.340 -0.010 0.000 0.212 124 L C 1.935 178.815 176.870 0.017 0.000 1.073 124 L CA 1.664 56.519 54.840 0.025 0.000 0.753 124 L CB -0.926 41.137 42.059 0.007 0.000 0.890 124 L HN 0.157 nan 8.230 nan 0.000 0.432 125 L N -0.450 120.798 121.223 0.041 0.000 2.141 125 L HA -0.081 4.253 4.340 -0.010 0.000 0.209 125 L C 2.696 179.582 176.870 0.026 0.000 1.094 125 L CA 1.287 56.150 54.840 0.038 0.000 0.763 125 L CB -1.087 41.017 42.059 0.074 0.000 0.908 125 L HN 0.250 nan 8.230 nan 0.000 0.437 126 R N -0.180 120.335 120.500 0.024 0.000 2.092 126 R HA -0.078 4.256 4.340 -0.010 0.000 0.231 126 R C 2.100 178.388 176.300 -0.019 0.000 1.119 126 R CA 0.749 56.852 56.100 0.004 0.000 0.970 126 R CB -0.348 29.956 30.300 0.008 0.000 0.864 126 R HN 0.337 nan 8.270 nan 0.000 0.440 127 K N 0.479 120.870 120.400 -0.014 0.000 2.002 127 K HA -0.004 4.310 4.320 -0.010 0.000 0.209 127 K C 2.159 178.737 176.600 -0.036 0.000 1.048 127 K CA 1.315 57.586 56.287 -0.027 0.000 0.930 127 K CB -0.480 32.009 32.500 -0.017 0.000 0.714 127 K HN 0.031 nan 8.250 nan 0.000 0.438 128 S N 1.423 117.110 115.700 -0.022 0.000 2.383 128 S HA -0.176 4.288 4.470 -0.010 0.000 0.229 128 S C 1.958 176.542 174.600 -0.027 0.000 1.030 128 S CA 1.328 59.515 58.200 -0.021 0.000 1.002 128 S CB -0.138 63.057 63.200 -0.008 0.000 0.829 128 S HN 0.424 nan 8.310 nan 0.000 0.467 129 E N 1.222 121.410 120.200 -0.020 0.000 2.110 129 E HA -0.134 4.210 4.350 -0.010 0.000 0.193 129 E C 2.139 178.625 176.600 -0.189 0.000 0.988 129 E CA 0.927 57.315 56.400 -0.020 0.000 0.804 129 E CB -0.220 29.497 29.700 0.029 0.000 0.745 129 E HN 0.487 nan 8.360 nan 0.000 0.458 130 A N 0.831 123.549 122.820 -0.170 0.000 1.877 130 A HA -0.245 4.069 4.320 -0.010 0.000 0.216 130 A C 2.148 179.607 177.584 -0.210 0.000 1.186 130 A CA 1.746 53.652 52.037 -0.218 0.000 0.620 130 A CB -0.647 18.270 19.000 -0.138 0.000 0.822 130 A HN 0.267 nan 8.150 nan 0.000 0.443 131 Q N -0.135 119.585 119.800 -0.133 0.000 2.050 131 Q HA -0.045 4.289 4.340 -0.010 0.000 0.202 131 Q C 2.091 178.025 176.000 -0.109 0.000 0.980 131 Q CA 2.266 58.008 55.803 -0.102 0.000 0.840 131 Q CB -0.710 27.992 28.738 -0.060 0.000 0.898 131 Q HN 0.558 nan 8.270 nan 0.000 0.424 132 A N 0.178 122.940 122.820 -0.097 0.000 1.972 132 A HA -0.199 4.115 4.320 -0.010 0.000 0.219 132 A C 2.065 179.574 177.584 -0.126 0.000 1.169 132 A CA 1.733 53.750 52.037 -0.033 0.000 0.635 132 A CB -0.490 18.568 19.000 0.096 0.000 0.810 132 A HN 0.365 nan 8.150 nan 0.000 0.446 133 K N -0.360 119.748 120.400 -0.488 0.000 2.103 133 K HA -0.115 4.199 4.320 -0.010 0.000 0.204 133 K C 2.140 178.547 176.600 -0.322 0.000 1.052 133 K CA 1.528 57.346 56.287 -0.783 0.000 0.945 133 K CB -0.114 31.688 32.500 -1.164 0.000 0.722 133 K HN 0.459 nan 8.250 nan 0.000 0.443 134 K N 1.056 121.314 120.400 -0.237 0.000 2.147 134 K HA -0.139 4.175 4.320 -0.010 0.000 0.205 134 K C 0.856 177.409 176.600 -0.079 0.000 1.049 134 K CA 1.538 57.743 56.287 -0.137 0.000 0.936 134 K CB 0.186 32.617 32.500 -0.114 0.000 0.722 134 K HN 0.148 nan 8.250 nan 0.000 0.446 135 E N 0.479 120.642 120.200 -0.063 0.000 2.465 135 E HA 0.043 4.387 4.350 -0.010 0.000 0.191 135 E C -0.620 175.985 176.600 0.008 0.000 1.053 135 E CA -0.114 56.273 56.400 -0.021 0.000 0.869 135 E CB 0.373 30.066 29.700 -0.013 0.000 0.977 135 E HN 0.155 nan 8.360 nan 0.000 0.483 136 K N 0.940 121.351 120.400 0.019 0.000 3.071 136 K HA -0.206 4.108 4.320 -0.010 0.000 0.262 136 K C -0.504 176.155 176.600 0.098 0.000 0.977 136 K CA 0.294 56.630 56.287 0.082 0.000 0.721 136 K CB -1.352 31.181 32.500 0.054 0.000 1.293 136 K HN 0.303 nan 8.250 nan 0.000 0.475 137 L N 1.253 122.546 121.223 0.116 0.000 2.367 137 L HA 0.039 4.373 4.340 -0.010 0.000 0.275 137 L C 1.537 178.372 176.870 -0.058 0.000 1.129 137 L CA 0.034 54.901 54.840 0.045 0.000 0.839 137 L CB 0.537 42.617 42.059 0.035 0.000 1.133 137 L HN 0.374 nan 8.230 nan 0.000 0.453 138 N N 2.392 120.976 118.700 -0.194 0.000 1.537 138 N HA -0.391 4.343 4.740 -0.010 0.000 0.143 138 N C 1.273 176.293 175.510 -0.817 0.000 0.407 138 N CA 2.610 55.303 53.050 -0.595 0.000 1.184 138 N CB -0.690 37.332 38.487 -0.774 0.000 1.383 138 N HN 0.596 nan 8.380 nan 0.000 0.425 139 I N -0.096 119.867 120.570 -1.013 0.000 2.399 139 I HA -0.219 3.945 4.170 -0.010 0.000 0.254 139 I C 1.459 177.240 176.117 -0.561 0.000 1.146 139 I CA 1.466 62.272 61.300 -0.823 0.000 1.412 139 I CB -0.361 37.066 38.000 -0.956 0.000 1.076 139 I HN 0.399 nan 8.210 nan 0.000 0.432 140 W N 0.843 122.039 121.300 -0.173 0.000 3.330 140 W HA 0.137 4.796 4.660 -0.002 0.000 0.348 140 W C 1.474 177.958 176.519 -0.058 0.000 1.205 140 W CA -0.506 56.784 57.345 -0.092 0.000 1.841 140 W CB -0.193 29.212 29.460 -0.091 0.000 1.084 140 W HN -0.001 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.765 115.700 0.108 0.000 2.498 141 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 141 S CA 0.000 58.259 58.200 0.098 0.000 1.107 141 S CB 0.000 63.248 63.200 0.080 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517