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 3cu5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRILIVDDE KLTRDGLIAN INWKALSFDQ IDQADDGINA IQIALKHPPN DATA SEQUENCE VLLTDVRMPR MDGIELVDNI LKLYPDCSVI FMSGYSDKEY LXXXXXXRAI DATA SEQUENCE RYVEKPIDPS EIMDALKQSI QTVLQHQAQQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.627 174.600 0.044 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 L N 3.936 125.194 121.223 0.059 0.000 2.363 3 L HA 0.432 4.771 4.340 -0.000 0.000 0.286 3 L C -0.046 176.945 176.870 0.202 0.000 1.106 3 L CA 0.649 55.549 54.840 0.100 0.000 0.859 3 L CB -0.397 41.692 42.059 0.050 0.000 1.223 3 L HN 0.612 nan 8.230 nan 0.000 0.446 4 R N 4.484 125.088 120.500 0.173 0.000 2.445 4 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 4 R C -0.438 175.953 176.300 0.151 0.000 0.961 4 R CA -0.861 55.320 56.100 0.134 0.000 0.862 4 R CB 2.606 32.916 30.300 0.017 0.000 1.144 4 R HN 0.506 nan 8.270 nan 0.000 0.447 5 I N 3.130 123.673 120.570 -0.045 0.000 2.440 5 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 5 I C -1.122 174.888 176.117 -0.179 0.000 0.995 5 I CA -0.862 60.292 61.300 -0.244 0.000 1.306 5 I CB 0.959 38.476 38.000 -0.806 0.000 1.407 5 I HN 0.438 nan 8.210 nan 0.000 0.501 6 L N 8.952 130.106 121.223 -0.114 0.000 2.342 6 L HA 0.577 4.916 4.340 -0.000 0.000 0.276 6 L C -1.272 175.555 176.870 -0.072 0.000 0.997 6 L CA -0.146 54.642 54.840 -0.088 0.000 0.838 6 L CB 1.045 43.068 42.059 -0.059 0.000 1.224 6 L HN 0.470 nan 8.230 nan 0.000 0.416 7 I N 5.867 126.395 120.570 -0.070 0.000 2.339 7 I HA 0.440 4.609 4.170 -0.000 0.000 0.290 7 I C -0.782 175.319 176.117 -0.027 0.000 0.994 7 I CA -0.787 60.488 61.300 -0.042 0.000 1.191 7 I CB 1.741 39.718 38.000 -0.039 0.000 1.343 7 I HN 0.268 nan 8.210 nan 0.000 0.458 8 V N 5.849 125.756 119.914 -0.012 0.000 2.376 8 V HA 0.465 4.584 4.120 -0.000 0.000 0.287 8 V C -0.570 175.532 176.094 0.013 0.000 1.015 8 V CA -0.447 61.852 62.300 -0.002 0.000 0.834 8 V CB 1.695 33.518 31.823 -0.000 0.000 1.001 8 V HN 0.708 nan 8.190 nan 0.000 0.428 9 D N 2.735 123.141 120.400 0.010 0.000 2.927 9 D HA 0.136 4.776 4.640 -0.000 0.000 0.219 9 D C 0.228 176.535 176.300 0.012 0.000 1.248 9 D CA -0.389 53.621 54.000 0.017 0.000 0.861 9 D CB 2.978 43.791 40.800 0.022 0.000 1.677 9 D HN 0.514 nan 8.370 nan 0.000 0.511 10 D N 1.929 122.337 120.400 0.013 0.000 2.172 10 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 10 D C 0.161 176.466 176.300 0.008 0.000 0.999 10 D CA 1.424 55.430 54.000 0.009 0.000 0.856 10 D CB 0.380 41.186 40.800 0.010 0.000 0.934 10 D HN 0.421 nan 8.370 nan 0.000 0.453 11 E N -0.480 119.726 120.200 0.010 0.000 2.129 11 E HA 0.138 4.487 4.350 -0.000 0.000 0.268 11 E C 0.723 177.328 176.600 0.008 0.000 0.900 11 E CA -0.529 55.877 56.400 0.009 0.000 0.755 11 E CB 1.290 30.998 29.700 0.013 0.000 1.117 11 E HN -0.083 nan 8.360 nan 0.000 0.410 12 K N 3.582 123.984 120.400 0.004 0.000 2.074 12 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 12 K C 1.337 177.940 176.600 0.005 0.000 1.048 12 K CA 1.317 57.605 56.287 0.001 0.000 0.926 12 K CB 0.066 32.565 32.500 -0.002 0.000 0.713 12 K HN 0.506 nan 8.250 nan 0.000 0.444 13 L N 0.639 121.867 121.223 0.009 0.000 2.141 13 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 13 L C 2.273 179.154 176.870 0.019 0.000 1.094 13 L CA 1.663 56.511 54.840 0.012 0.000 0.763 13 L CB -0.729 41.337 42.059 0.012 0.000 0.908 13 L HN 0.209 nan 8.230 nan 0.000 0.437 14 T N -1.462 113.104 114.554 0.020 0.000 2.896 14 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 14 T C 2.061 176.781 174.700 0.033 0.000 1.050 14 T CA 0.768 62.885 62.100 0.028 0.000 1.140 14 T CB 0.017 68.903 68.868 0.029 0.000 0.877 14 T HN 0.231 nan 8.240 nan 0.000 0.457 15 R N 1.161 121.675 120.500 0.024 0.000 2.082 15 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 15 R C 2.261 178.577 176.300 0.028 0.000 1.140 15 R CA 1.790 57.903 56.100 0.021 0.000 0.920 15 R CB -0.570 29.729 30.300 -0.001 0.000 0.828 15 R HN 0.265 nan 8.270 nan 0.000 0.430 16 D N -0.388 120.020 120.400 0.013 0.000 2.412 16 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 16 D C 1.774 178.100 176.300 0.044 0.000 1.019 16 D CA 1.978 55.988 54.000 0.017 0.000 0.866 16 D CB -0.812 39.994 40.800 0.009 0.000 0.966 16 D HN 0.509 nan 8.370 nan 0.000 0.459 17 G N -0.279 108.548 108.800 0.044 0.000 2.443 17 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.219 17 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.219 17 G C 1.699 176.643 174.900 0.074 0.000 1.131 17 G CA 0.416 45.546 45.100 0.051 0.000 0.775 17 G HN 0.268 nan 8.290 nan 0.000 0.547 18 L N -0.056 121.217 121.223 0.084 0.000 1.988 18 L HA 0.095 4.434 4.340 -0.000 0.000 0.207 18 L C 2.787 179.790 176.870 0.222 0.000 1.071 18 L CA 0.993 55.904 54.840 0.118 0.000 0.744 18 L CB -0.186 41.940 42.059 0.111 0.000 0.893 18 L HN 0.172 nan 8.230 nan 0.000 0.433 19 I N -0.291 120.423 120.570 0.239 0.000 2.194 19 I HA -0.358 3.811 4.170 -0.000 0.000 0.246 19 I C 2.659 179.017 176.117 0.403 0.000 1.093 19 I CA 1.299 62.820 61.300 0.369 0.000 1.355 19 I CB -0.440 37.591 38.000 0.051 0.000 1.046 19 I HN 0.349 nan 8.210 nan 0.000 0.413 20 A N 0.265 123.206 122.820 0.202 0.000 1.986 20 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 20 A C 1.955 179.636 177.584 0.163 0.000 1.171 20 A CA 1.940 54.073 52.037 0.160 0.000 0.640 20 A CB -0.607 18.446 19.000 0.089 0.000 0.811 20 A HN 0.490 nan 8.150 nan 0.000 0.451 21 N N -0.571 118.211 118.700 0.136 0.000 2.336 21 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 21 N C -0.353 175.135 175.510 -0.037 0.000 1.113 21 N CA 0.239 53.319 53.050 0.051 0.000 0.858 21 N CB 0.277 38.781 38.487 0.027 0.000 0.970 21 N HN 0.465 nan 8.380 nan 0.000 0.471 22 I N 1.466 122.001 120.570 -0.058 0.000 2.312 22 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 22 I C 0.421 176.070 176.117 -0.780 0.000 1.008 22 I CA -0.725 60.185 61.300 -0.650 0.000 1.226 22 I CB 0.874 37.954 38.000 -1.534 0.000 1.371 22 I HN -0.208 nan 8.210 nan 0.000 0.468 23 N N 6.651 125.084 118.700 -0.445 0.000 2.744 23 N HA -0.014 4.726 4.740 -0.000 0.000 0.290 23 N C 0.456 175.857 175.510 -0.182 0.000 1.206 23 N CA -0.147 52.789 53.050 -0.191 0.000 1.119 23 N CB 0.051 38.475 38.487 -0.104 0.000 1.449 23 N HN 0.477 nan 8.380 nan 0.000 0.514 24 W N 1.740 123.077 121.300 0.062 0.000 2.538 24 W HA -0.020 4.640 4.660 -0.000 0.000 0.254 24 W C 2.068 178.626 176.519 0.066 0.000 1.249 24 W CA -0.076 57.326 57.345 0.095 0.000 1.253 24 W CB -0.029 29.485 29.460 0.091 0.000 1.130 24 W HN 0.397 nan 8.180 nan 0.000 0.618 25 K N 1.229 121.741 120.400 0.187 0.000 1.978 25 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 25 K C 1.925 178.564 176.600 0.065 0.000 1.049 25 K CA 1.760 58.112 56.287 0.109 0.000 0.939 25 K CB -0.554 31.988 32.500 0.070 0.000 0.721 25 K HN 0.072 nan 8.250 nan 0.000 0.441 26 A N 1.339 124.171 122.820 0.021 0.000 2.215 26 A HA 0.152 4.472 4.320 -0.000 0.000 0.208 26 A C 0.230 177.797 177.584 -0.028 0.000 1.296 26 A CA 0.397 52.427 52.037 -0.012 0.000 0.918 26 A CB -0.595 18.385 19.000 -0.034 0.000 0.806 26 A HN 0.228 nan 8.150 nan 0.000 0.490 27 L N -3.529 117.697 121.223 0.004 0.000 2.322 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.252 27 L C 1.078 177.908 176.870 -0.066 0.000 1.055 27 L CA -0.697 54.107 54.840 -0.059 0.000 0.849 27 L CB 1.594 43.623 42.059 -0.051 0.000 1.446 27 L HN -0.057 nan 8.230 nan 0.000 0.416 28 S N -0.860 114.693 115.700 -0.246 0.000 2.503 28 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 28 S C 0.364 174.893 174.600 -0.119 0.000 0.999 28 S CA -0.163 57.927 58.200 -0.183 0.000 0.914 28 S CB -0.194 62.883 63.200 -0.205 0.000 0.782 28 S HN 0.305 nan 8.310 nan 0.000 0.520 29 F N 2.887 122.907 119.950 0.116 0.000 2.517 29 F HA -0.145 4.382 4.527 -0.001 0.000 0.398 29 F C 1.281 177.119 175.800 0.063 0.000 1.005 29 F CA 0.094 58.161 58.000 0.113 0.000 1.221 29 F CB 0.113 39.245 39.000 0.220 0.000 0.936 29 F HN 0.114 nan 8.300 nan 0.000 0.557 30 D N 0.434 120.968 120.400 0.222 0.000 2.240 30 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 30 D C 0.272 176.609 176.300 0.060 0.000 0.963 30 D CA 1.126 55.188 54.000 0.104 0.000 0.863 30 D CB 0.250 41.088 40.800 0.064 0.000 0.973 30 D HN 0.326 nan 8.370 nan 0.000 0.501 31 Q N 0.169 120.008 119.800 0.065 0.000 2.284 31 Q HA 0.400 4.740 4.340 -0.000 0.000 0.269 31 Q C -1.291 174.627 176.000 -0.138 0.000 1.026 31 Q CA -0.366 55.402 55.803 -0.057 0.000 0.831 31 Q CB 2.687 31.383 28.738 -0.071 0.000 1.322 31 Q HN 0.117 nan 8.270 nan 0.000 0.419 32 I N 1.872 122.285 120.570 -0.263 0.000 2.359 32 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 32 I C -0.186 175.774 176.117 -0.262 0.000 0.987 32 I CA -0.295 60.784 61.300 -0.368 0.000 1.225 32 I CB 1.348 38.981 38.000 -0.612 0.000 1.366 32 I HN 0.276 nan 8.210 nan 0.000 0.466 33 D N 5.885 126.155 120.400 -0.216 0.000 2.575 33 D HA 0.524 5.164 4.640 -0.000 0.000 0.236 33 D C -1.038 175.189 176.300 -0.122 0.000 1.075 33 D CA -0.311 53.598 54.000 -0.152 0.000 0.860 33 D CB 2.310 43.041 40.800 -0.115 0.000 1.475 33 D HN 0.569 nan 8.370 nan 0.000 0.474 34 Q N -0.518 119.228 119.800 -0.091 0.000 2.633 34 Q HA 0.762 5.101 4.340 -0.000 0.000 0.289 34 Q C -1.913 174.063 176.000 -0.041 0.000 0.940 34 Q CA -1.310 54.454 55.803 -0.064 0.000 0.785 34 Q CB 2.280 30.976 28.738 -0.071 0.000 1.467 34 Q HN 0.400 nan 8.270 nan 0.000 0.401 35 A N 1.405 124.209 122.820 -0.026 0.000 1.320 35 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 35 A C -0.930 176.649 177.584 -0.008 0.000 0.940 35 A CA 0.080 52.109 52.037 -0.013 0.000 0.663 35 A CB -0.029 18.965 19.000 -0.010 0.000 0.547 35 A HN 0.893 nan 8.150 nan 0.000 0.322 36 D N 1.692 122.090 120.400 -0.003 0.000 2.389 36 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 36 D C -0.032 176.271 176.300 0.004 0.000 1.055 36 D CA 1.318 55.318 54.000 -0.000 0.000 0.856 36 D CB 0.452 41.252 40.800 -0.001 0.000 0.957 36 D HN 0.669 nan 8.370 nan 0.000 0.509 37 D N -1.709 118.694 120.400 0.006 0.000 2.583 37 D HA 0.236 4.876 4.640 -0.000 0.000 0.248 37 D C 1.132 177.438 176.300 0.011 0.000 1.209 37 D CA -0.542 53.463 54.000 0.008 0.000 0.848 37 D CB 1.034 41.837 40.800 0.006 0.000 1.431 37 D HN -0.071 nan 8.370 nan 0.000 0.436 38 G N 0.438 109.246 108.800 0.013 0.000 2.475 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 38 G C 1.445 176.355 174.900 0.017 0.000 1.125 38 G CA 1.637 46.748 45.100 0.017 0.000 0.755 38 G HN 0.626 nan 8.290 nan 0.000 0.565 39 I N -0.302 120.276 120.570 0.013 0.000 2.339 39 I HA 0.135 4.305 4.170 -0.000 0.000 0.245 39 I C 2.005 178.131 176.117 0.016 0.000 1.096 39 I CA 1.835 63.144 61.300 0.014 0.000 1.408 39 I CB -0.612 37.394 38.000 0.010 0.000 1.092 39 I HN 0.093 nan 8.210 nan 0.000 0.423 40 N N 1.370 120.077 118.700 0.013 0.000 2.272 40 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 40 N C 1.821 177.341 175.510 0.018 0.000 1.014 40 N CA 1.481 54.539 53.050 0.013 0.000 0.870 40 N CB -0.199 38.293 38.487 0.008 0.000 0.975 40 N HN 0.597 nan 8.380 nan 0.000 0.433 41 A N 0.654 123.484 122.820 0.017 0.000 1.845 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 41 A C 2.262 179.867 177.584 0.036 0.000 1.195 41 A CA 1.339 53.389 52.037 0.021 0.000 0.616 41 A CB -0.909 18.102 19.000 0.018 0.000 0.832 41 A HN 0.378 nan 8.150 nan 0.000 0.443 42 I N -0.427 120.167 120.570 0.039 0.000 2.163 42 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 42 I C 2.827 178.976 176.117 0.054 0.000 1.085 42 I CA 1.927 63.260 61.300 0.055 0.000 1.347 42 I CB -0.308 37.718 38.000 0.042 0.000 1.044 42 I HN 0.577 nan 8.210 nan 0.000 0.408 43 Q N 0.971 120.793 119.800 0.036 0.000 2.133 43 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 43 Q C 2.213 178.236 176.000 0.037 0.000 0.991 43 Q CA 2.078 57.899 55.803 0.030 0.000 0.867 43 Q CB -0.099 28.652 28.738 0.022 0.000 0.911 43 Q HN 0.550 nan 8.270 nan 0.000 0.417 44 I N 0.049 120.648 120.570 0.048 0.000 2.339 44 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 44 I C 2.368 178.527 176.117 0.071 0.000 1.096 44 I CA 0.695 62.038 61.300 0.072 0.000 1.408 44 I CB -0.362 37.681 38.000 0.072 0.000 1.092 44 I HN 0.245 nan 8.210 nan 0.000 0.423 45 A N 0.792 123.654 122.820 0.069 0.000 2.084 45 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 45 A C 2.243 179.939 177.584 0.187 0.000 1.161 45 A CA 1.533 53.621 52.037 0.085 0.000 0.653 45 A CB -0.851 18.235 19.000 0.143 0.000 0.802 45 A HN 0.441 nan 8.150 nan 0.000 0.457 46 L N -1.698 119.613 121.223 0.147 0.000 2.240 46 L HA -0.061 4.278 4.340 -0.000 0.000 0.211 46 L C 2.396 179.296 176.870 0.050 0.000 1.106 46 L CA 1.120 56.045 54.840 0.142 0.000 0.793 46 L CB -0.163 41.933 42.059 0.061 0.000 0.927 46 L HN 0.323 nan 8.230 nan 0.000 0.446 47 K N -1.609 118.756 120.400 -0.059 0.000 2.313 47 K HA 0.143 4.462 4.320 -0.000 0.000 0.197 47 K C 0.083 176.393 176.600 -0.485 0.000 1.061 47 K CA 0.390 56.515 56.287 -0.270 0.000 0.980 47 K CB 0.609 32.908 32.500 -0.334 0.000 0.888 47 K HN 0.238 nan 8.250 nan 0.000 0.502 48 H N 1.416 120.480 119.070 -0.010 0.000 2.448 48 H HA 0.232 4.788 4.556 -0.000 0.000 0.237 48 H C -2.647 172.606 175.328 -0.124 0.000 1.391 48 H CA -2.413 53.606 56.048 -0.048 0.000 1.477 48 H CB 0.681 30.416 29.762 -0.045 0.000 1.520 48 H HN -0.005 nan 8.280 nan 0.000 0.502 49 P HA -0.008 nan 4.420 nan 0.000 0.261 49 P C -2.475 174.596 177.300 -0.383 0.000 1.183 49 P CA -0.675 62.110 63.100 -0.526 0.000 0.761 49 P CB 0.515 31.939 31.700 -0.460 0.000 0.785 50 P HA 0.282 nan 4.420 nan 0.000 0.282 50 P C -0.138 177.078 177.300 -0.140 0.000 1.259 50 P CA -0.525 62.464 63.100 -0.186 0.000 0.826 50 P CB 1.236 32.856 31.700 -0.133 0.000 1.064 51 N N -0.888 117.801 118.700 -0.019 0.000 2.348 51 N HA 0.147 4.886 4.740 -0.000 0.000 0.183 51 N C -0.445 175.101 175.510 0.060 0.000 1.094 51 N CA 0.171 53.235 53.050 0.023 0.000 0.885 51 N CB 0.504 39.033 38.487 0.070 0.000 1.065 51 N HN 0.107 nan 8.380 nan 0.000 0.472 52 V N 1.339 121.306 119.914 0.090 0.000 2.760 52 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 52 V C -1.084 175.016 176.094 0.010 0.000 1.077 52 V CA -0.790 61.561 62.300 0.086 0.000 0.910 52 V CB 2.852 34.808 31.823 0.222 0.000 1.008 52 V HN 0.054 nan 8.190 nan 0.000 0.424 53 L N 5.082 126.289 121.223 -0.027 0.000 2.313 53 L HA 0.643 4.982 4.340 -0.000 0.000 0.283 53 L C -1.378 175.439 176.870 -0.087 0.000 1.013 53 L CA -0.738 54.061 54.840 -0.069 0.000 0.816 53 L CB 1.622 43.618 42.059 -0.104 0.000 1.236 53 L HN 0.576 nan 8.230 nan 0.000 0.419 54 L N 4.846 126.029 121.223 -0.066 0.000 2.349 54 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 54 L C -0.730 176.118 176.870 -0.037 0.000 0.996 54 L CA 0.274 55.086 54.840 -0.046 0.000 0.825 54 L CB 1.816 43.870 42.059 -0.008 0.000 1.243 54 L HN 0.583 nan 8.230 nan 0.000 0.412 55 T N 2.560 117.096 114.554 -0.030 0.000 2.942 55 T HA 0.330 4.680 4.350 -0.000 0.000 0.327 55 T C -1.454 173.331 174.700 0.141 0.000 1.360 55 T CA -0.540 61.572 62.100 0.021 0.000 1.055 55 T CB 1.249 70.102 68.868 -0.026 0.000 1.261 55 T HN 0.694 nan 8.240 nan 0.000 0.485 56 D N 1.819 122.298 120.400 0.132 0.000 2.389 56 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 56 D C 1.558 177.975 176.300 0.195 0.000 1.128 56 D CA 0.010 54.100 54.000 0.149 0.000 0.884 56 D CB 1.257 42.105 40.800 0.080 0.000 1.194 56 D HN 0.264 nan 8.370 nan 0.000 0.441 57 V N 3.635 123.641 119.914 0.153 0.000 2.237 57 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 57 V C 1.298 177.374 176.094 -0.030 0.000 1.046 57 V CA 1.337 63.648 62.300 0.018 0.000 1.007 57 V CB -0.384 31.307 31.823 -0.220 0.000 0.638 57 V HN 0.518 nan 8.190 nan 0.000 0.445 58 R N 0.486 120.957 120.500 -0.049 0.000 2.254 58 R HA 0.622 4.962 4.340 -0.000 0.000 0.318 58 R C -0.646 175.643 176.300 -0.019 0.000 1.031 58 R CA 0.132 56.198 56.100 -0.057 0.000 0.905 58 R CB 0.979 31.236 30.300 -0.072 0.000 1.050 58 R HN 0.401 nan 8.270 nan 0.000 0.456 59 M N 2.861 122.449 119.600 -0.020 0.000 2.593 59 M HA 0.312 4.791 4.480 -0.000 0.000 0.290 59 M C -1.812 174.478 176.300 -0.017 0.000 1.244 59 M CA -1.974 53.321 55.300 -0.008 0.000 0.857 59 M CB 2.140 34.745 32.600 0.007 0.000 1.738 59 M HN 0.214 nan 8.290 nan 0.000 0.461 60 P HA -0.101 nan 4.420 nan 0.000 0.202 60 P C 0.885 178.177 177.300 -0.013 0.000 1.149 60 P CA 1.305 64.397 63.100 -0.012 0.000 0.931 60 P CB 0.021 31.717 31.700 -0.007 0.000 0.762 61 R N -1.015 119.481 120.500 -0.007 0.000 2.339 61 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 61 R C 0.113 176.410 176.300 -0.006 0.000 1.018 61 R CA 0.677 56.773 56.100 -0.006 0.000 1.036 61 R CB -0.016 30.283 30.300 -0.002 0.000 0.899 61 R HN 0.147 nan 8.270 nan 0.000 0.473 62 M N 1.854 121.450 119.600 -0.006 0.000 2.647 62 M HA 0.008 4.488 4.480 -0.000 0.000 0.138 62 M C -2.065 174.236 176.300 0.000 0.000 0.897 62 M CA -0.613 54.686 55.300 -0.002 0.000 0.701 62 M CB 1.032 33.636 32.600 0.007 0.000 2.932 62 M HN 0.108 nan 8.290 nan 0.000 0.338 63 D N 0.919 121.310 120.400 -0.014 0.000 2.329 63 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 63 D C 1.389 177.708 176.300 0.031 0.000 1.111 63 D CA 0.129 54.120 54.000 -0.015 0.000 0.941 63 D CB 0.759 41.517 40.800 -0.069 0.000 1.169 63 D HN 0.559 nan 8.370 nan 0.000 0.441 64 G N 0.715 109.566 108.800 0.085 0.000 2.606 64 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.221 64 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.221 64 G C 1.348 176.404 174.900 0.260 0.000 1.152 64 G CA 0.800 46.046 45.100 0.242 0.000 0.765 64 G HN 0.538 nan 8.290 nan 0.000 0.595 65 I N 0.919 121.575 120.570 0.143 0.000 2.163 65 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 65 I C 2.564 178.734 176.117 0.089 0.000 1.085 65 I CA 1.512 62.878 61.300 0.111 0.000 1.347 65 I CB -0.970 36.943 38.000 -0.144 0.000 1.044 65 I HN 0.378 nan 8.210 nan 0.000 0.408 66 E N 0.358 120.577 120.200 0.033 0.000 2.072 66 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 66 E C 2.235 178.864 176.600 0.048 0.000 0.985 66 E CA 0.901 57.320 56.400 0.032 0.000 0.801 66 E CB -0.032 29.673 29.700 0.008 0.000 0.750 66 E HN 0.245 nan 8.360 nan 0.000 0.452 67 L N 0.772 122.026 121.223 0.052 0.000 1.989 67 L HA -0.181 4.158 4.340 -0.000 0.000 0.211 67 L C 2.284 179.187 176.870 0.054 0.000 1.071 67 L CA 1.581 56.450 54.840 0.048 0.000 0.749 67 L CB -0.760 41.326 42.059 0.045 0.000 0.890 67 L HN -0.010 nan 8.230 nan 0.000 0.431 68 V N -0.006 119.952 119.914 0.073 0.000 2.568 68 V HA -0.283 3.836 4.120 -0.000 0.000 0.253 68 V C 2.028 178.165 176.094 0.071 0.000 1.072 68 V CA 1.945 64.277 62.300 0.053 0.000 1.084 68 V CB -0.952 30.924 31.823 0.088 0.000 0.676 68 V HN 0.503 nan 8.190 nan 0.000 0.469 69 D N -0.292 120.157 120.400 0.082 0.000 2.194 69 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 69 D C 2.043 178.370 176.300 0.045 0.000 0.964 69 D CA 0.686 54.727 54.000 0.069 0.000 0.846 69 D CB -0.193 40.651 40.800 0.073 0.000 0.962 69 D HN 0.364 nan 8.370 nan 0.000 0.490 70 N N 0.309 119.033 118.700 0.040 0.000 2.106 70 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 70 N C 1.696 177.226 175.510 0.033 0.000 1.029 70 N CA 0.500 53.565 53.050 0.025 0.000 0.848 70 N CB -0.294 38.209 38.487 0.027 0.000 1.007 70 N HN 0.123 nan 8.380 nan 0.000 0.423 71 I N 1.379 121.987 120.570 0.064 0.000 2.127 71 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 71 I C 2.041 178.222 176.117 0.107 0.000 1.075 71 I CA 0.900 62.273 61.300 0.120 0.000 1.334 71 I CB -0.349 37.720 38.000 0.115 0.000 1.040 71 I HN 0.109 nan 8.210 nan 0.000 0.405 72 L N -0.156 121.109 121.223 0.070 0.000 2.349 72 L HA -0.239 4.101 4.340 -0.000 0.000 0.220 72 L C 2.340 179.225 176.870 0.024 0.000 1.130 72 L CA 1.123 55.998 54.840 0.058 0.000 0.791 72 L CB -0.544 41.545 42.059 0.050 0.000 0.918 72 L HN 0.284 nan 8.230 nan 0.000 0.444 73 K N 0.222 120.620 120.400 -0.002 0.000 2.186 73 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 73 K C 1.878 178.409 176.600 -0.114 0.000 1.052 73 K CA 0.606 56.870 56.287 -0.038 0.000 0.965 73 K CB 0.226 32.707 32.500 -0.031 0.000 0.746 73 K HN 0.262 nan 8.250 nan 0.000 0.457 74 L N -0.501 120.600 121.223 -0.203 0.000 2.477 74 L HA 0.061 4.401 4.340 -0.000 0.000 0.220 74 L C -0.140 176.223 176.870 -0.846 0.000 1.106 74 L CA 0.221 54.737 54.840 -0.540 0.000 0.851 74 L CB 0.306 41.938 42.059 -0.712 0.000 0.994 74 L HN 0.061 nan 8.230 nan 0.000 0.462 75 Y N -1.417 118.886 120.300 0.006 0.000 2.542 75 Y HA 0.248 4.797 4.550 -0.000 0.000 0.316 75 Y C -1.890 174.009 175.900 -0.003 0.000 1.107 75 Y CA -2.351 55.752 58.100 0.004 0.000 1.233 75 Y CB 0.008 38.471 38.460 0.005 0.000 1.111 75 Y HN -0.146 nan 8.280 nan 0.000 0.613 76 P HA -0.193 nan 4.420 nan 0.000 0.219 76 P C 0.570 177.892 177.300 0.038 0.000 1.144 76 P CA 1.732 64.862 63.100 0.050 0.000 0.806 76 P CB 0.588 32.309 31.700 0.035 0.000 0.771 77 D N -1.776 118.654 120.400 0.050 0.000 2.367 77 D HA -0.001 4.639 4.640 -0.000 0.000 0.207 77 D C 0.455 176.736 176.300 -0.032 0.000 1.034 77 D CA -0.028 53.950 54.000 -0.037 0.000 0.861 77 D CB -0.181 40.581 40.800 -0.065 0.000 0.943 77 D HN 0.115 nan 8.370 nan 0.000 0.515 78 C N 2.740 122.061 119.300 0.034 0.000 2.523 78 C HA 0.146 4.606 4.460 -0.000 0.000 0.406 78 C C 1.135 176.123 174.990 -0.004 0.000 1.449 78 C CA -0.264 58.762 59.018 0.014 0.000 1.588 78 C CB -1.230 26.534 27.740 0.040 0.000 2.514 78 C HN 0.258 nan 8.230 nan 0.000 0.606 79 S N 5.780 121.474 115.700 -0.010 0.000 2.541 79 S HA 0.680 5.150 4.470 -0.000 0.000 0.283 79 S C -0.441 174.149 174.600 -0.018 0.000 1.196 79 S CA -0.298 57.896 58.200 -0.010 0.000 1.062 79 S CB 1.454 64.650 63.200 -0.006 0.000 1.009 79 S HN 1.703 nan 8.310 nan 0.000 0.502 80 V N 2.248 122.134 119.914 -0.047 0.000 2.604 80 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 80 V C -0.662 175.354 176.094 -0.130 0.000 1.043 80 V CA -1.008 61.215 62.300 -0.127 0.000 0.888 80 V CB 1.114 32.796 31.823 -0.234 0.000 0.995 80 V HN 0.936 nan 8.190 nan 0.000 0.429 81 I N 4.103 124.591 120.570 -0.137 0.000 2.493 81 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 81 I C -1.097 174.967 176.117 -0.089 0.000 0.998 81 I CA -0.325 60.947 61.300 -0.046 0.000 1.137 81 I CB 1.997 40.012 38.000 0.024 0.000 1.310 81 I HN 0.519 nan 8.210 nan 0.000 0.445 82 F N 4.673 124.701 119.950 0.131 0.000 2.482 82 F HA 0.525 5.052 4.527 -0.001 0.000 0.331 82 F C 0.046 175.927 175.800 0.136 0.000 1.115 82 F CA -0.651 57.424 58.000 0.124 0.000 0.955 82 F CB 1.882 40.973 39.000 0.151 0.000 1.136 82 F HN 0.245 nan 8.300 nan 0.000 0.452 83 M N 3.187 122.984 119.600 0.328 0.000 2.209 83 M HA 0.307 4.787 4.480 -0.000 0.000 0.355 83 M C 0.489 176.886 176.300 0.162 0.000 1.171 83 M CA -0.100 55.331 55.300 0.218 0.000 1.069 83 M CB 1.558 34.246 32.600 0.145 0.000 1.622 83 M HN 0.729 nan 8.290 nan 0.000 0.459 84 S N 0.817 116.585 115.700 0.113 0.000 3.313 84 S HA 0.388 4.858 4.470 -0.000 0.000 0.247 84 S C 1.032 175.642 174.600 0.017 0.000 1.058 84 S CA 0.267 58.464 58.200 -0.005 0.000 0.794 84 S CB -0.175 62.917 63.200 -0.181 0.000 0.842 84 S HN 1.098 nan 8.310 nan 0.000 0.526 85 G N 2.059 110.900 108.800 0.069 0.000 2.392 85 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.256 85 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.256 85 G C 0.085 175.074 174.900 0.148 0.000 0.920 85 G CA 0.443 45.608 45.100 0.108 0.000 1.316 85 G HN 1.419 nan 8.290 nan 0.000 0.416 86 Y N 0.481 120.776 120.300 -0.009 0.000 2.730 86 Y HA -0.436 4.114 4.550 0.000 0.000 0.479 86 Y C 2.700 178.584 175.900 -0.026 0.000 1.088 86 Y CA 3.692 61.785 58.100 -0.010 0.000 2.941 86 Y CB -1.763 36.698 38.460 0.002 0.000 1.051 86 Y HN 1.821 nan 8.280 nan 0.000 0.592 87 S N 1.108 116.610 115.700 -0.331 0.000 2.420 87 S HA -0.332 4.137 4.470 -0.000 0.000 0.278 87 S C 0.917 175.340 174.600 -0.295 0.000 1.111 87 S CA 3.305 61.286 58.200 -0.364 0.000 1.315 87 S CB -0.806 62.317 63.200 -0.128 0.000 1.226 87 S HN 0.885 nan 8.310 nan 0.000 0.444 88 D N -0.593 119.696 120.400 -0.185 0.000 2.788 88 D HA 0.283 4.922 4.640 -0.000 0.000 0.289 88 D C 0.700 176.894 176.300 -0.176 0.000 1.340 88 D CA -0.218 53.689 54.000 -0.156 0.000 0.831 88 D CB 0.170 40.887 40.800 -0.138 0.000 1.103 88 D HN 0.603 nan 8.370 nan 0.000 0.476 89 K N 0.908 121.192 120.400 -0.194 0.000 2.148 89 K HA -0.217 4.103 4.320 -0.000 0.000 0.204 89 K C 1.695 178.180 176.600 -0.192 0.000 1.050 89 K CA 1.062 57.188 56.287 -0.268 0.000 0.942 89 K CB 0.091 32.490 32.500 -0.168 0.000 0.724 89 K HN 0.008 nan 8.250 nan 0.000 0.446 90 E N 0.321 120.439 120.200 -0.136 0.000 2.187 90 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 90 E C -0.083 176.473 176.600 -0.074 0.000 1.004 90 E CA 1.051 57.392 56.400 -0.098 0.000 0.813 90 E CB -0.305 29.334 29.700 -0.101 0.000 0.736 90 E HN 0.495 nan 8.360 nan 0.000 0.468 91 Y N 1.664 121.858 120.300 -0.176 0.000 2.530 91 Y HA 0.203 4.753 4.550 -0.001 0.000 0.340 91 Y C -0.080 175.720 175.900 -0.168 0.000 1.247 91 Y CA -0.889 57.117 58.100 -0.157 0.000 1.727 91 Y CB -0.414 37.944 38.460 -0.170 0.000 1.613 91 Y HN -0.108 nan 8.280 nan 0.000 0.464 100 A N 1.094 123.965 122.820 0.085 0.000 2.538 100 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 100 A C -1.598 176.052 177.584 0.110 0.000 1.065 100 A CA -0.483 51.604 52.037 0.084 0.000 0.936 100 A CB 0.352 19.385 19.000 0.055 0.000 1.481 100 A HN 0.039 nan 8.150 nan 0.000 0.394 101 I N 1.189 121.863 120.570 0.174 0.000 2.910 101 I HA 0.670 4.839 4.170 -0.000 0.000 0.310 101 I C 0.267 176.521 176.117 0.228 0.000 1.043 101 I CA -1.028 60.399 61.300 0.212 0.000 1.053 101 I CB 1.466 39.682 38.000 0.360 0.000 1.242 101 I HN 0.594 nan 8.210 nan 0.000 0.452 102 R N 2.238 122.851 120.500 0.188 0.000 2.500 102 R HA 0.560 4.899 4.340 -0.000 0.000 0.277 102 R C -1.231 175.247 176.300 0.296 0.000 1.026 102 R CA -0.496 55.679 56.100 0.126 0.000 1.058 102 R CB 1.131 31.465 30.300 0.055 0.000 1.078 102 R HN 0.632 nan 8.270 nan 0.000 0.509 103 Y N -2.657 117.736 120.300 0.155 0.000 2.625 103 Y HA 0.699 5.248 4.550 -0.001 0.000 0.338 103 Y C -1.363 174.604 175.900 0.112 0.000 1.123 103 Y CA -1.265 56.944 58.100 0.180 0.000 1.046 103 Y CB 1.162 39.741 38.460 0.198 0.000 1.299 103 Y HN 0.103 nan 8.280 nan 0.000 0.464 104 V N 1.704 121.836 119.914 0.363 0.000 2.525 104 V HA 0.374 4.493 4.120 -0.000 0.000 0.299 104 V C -0.662 175.596 176.094 0.274 0.000 1.034 104 V CA -0.785 61.644 62.300 0.215 0.000 0.863 104 V CB 1.375 33.271 31.823 0.121 0.000 0.999 104 V HN 0.825 nan 8.190 nan 0.000 0.423 105 E N 3.673 124.024 120.200 0.253 0.000 2.313 105 E HA 0.324 4.674 4.350 -0.000 0.000 0.276 105 E C -0.159 176.520 176.600 0.131 0.000 1.031 105 E CA -0.293 56.233 56.400 0.210 0.000 0.857 105 E CB 0.789 30.612 29.700 0.206 0.000 1.040 105 E HN 0.549 nan 8.360 nan 0.000 0.408 106 K N 4.470 124.937 120.400 0.112 0.000 2.202 106 K HA 0.221 4.541 4.320 -0.000 0.000 0.264 106 K C -2.052 174.590 176.600 0.069 0.000 1.010 106 K CA -1.609 54.727 56.287 0.082 0.000 0.940 106 K CB 0.287 32.833 32.500 0.076 0.000 0.983 106 K HN 0.487 nan 8.250 nan 0.000 0.475 107 P HA 0.083 nan 4.420 nan 0.000 0.276 107 P C -0.327 177.000 177.300 0.044 0.000 1.253 107 P CA -0.322 62.804 63.100 0.042 0.000 0.766 107 P CB 0.321 32.038 31.700 0.028 0.000 0.845 108 I N 4.004 124.604 120.570 0.050 0.000 2.752 108 I HA -0.045 4.124 4.170 -0.000 0.000 0.289 108 I C 0.985 177.121 176.117 0.032 0.000 1.197 108 I CA 0.450 61.779 61.300 0.048 0.000 1.432 108 I CB -0.581 37.449 38.000 0.051 0.000 1.359 108 I HN 0.476 nan 8.210 nan 0.000 0.571 109 D N 7.374 127.790 120.400 0.026 0.000 2.192 109 D HA 0.333 4.973 4.640 -0.000 0.000 0.246 109 D C -2.455 173.848 176.300 0.004 0.000 1.042 109 D CA -2.252 51.756 54.000 0.013 0.000 0.847 109 D CB 1.789 42.594 40.800 0.008 0.000 1.186 109 D HN 0.118 nan 8.370 nan 0.000 0.461 110 P HA -0.146 nan 4.420 nan 0.000 0.219 110 P C 1.470 178.751 177.300 -0.033 0.000 1.146 110 P CA 1.130 64.219 63.100 -0.018 0.000 0.808 110 P CB 0.313 32.002 31.700 -0.017 0.000 0.779 111 S N -0.671 115.014 115.700 -0.024 0.000 2.383 111 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 111 S C 1.748 176.330 174.600 -0.029 0.000 1.026 111 S CA 1.266 59.448 58.200 -0.029 0.000 0.981 111 S CB -0.586 62.602 63.200 -0.020 0.000 0.818 111 S HN 0.206 nan 8.310 nan 0.000 0.472 112 E N 0.092 120.282 120.200 -0.017 0.000 2.076 112 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 112 E C 2.047 178.638 176.600 -0.014 0.000 0.979 112 E CA 0.931 57.323 56.400 -0.014 0.000 0.807 112 E CB -0.225 29.474 29.700 -0.001 0.000 0.761 112 E HN 0.480 nan 8.360 nan 0.000 0.454 113 I N 1.203 121.766 120.570 -0.011 0.000 2.099 113 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 113 I C 2.632 178.724 176.117 -0.042 0.000 1.066 113 I CA 1.136 62.428 61.300 -0.013 0.000 1.324 113 I CB -0.197 37.796 38.000 -0.012 0.000 1.037 113 I HN 0.096 nan 8.210 nan 0.000 0.401 114 M N 0.620 120.175 119.600 -0.074 0.000 2.116 114 M HA -0.324 4.156 4.480 -0.000 0.000 0.255 114 M C 1.745 178.004 176.300 -0.068 0.000 1.075 114 M CA 2.001 57.238 55.300 -0.104 0.000 1.087 114 M CB -0.567 31.965 32.600 -0.114 0.000 1.340 114 M HN 0.210 nan 8.290 nan 0.000 0.402 115 D N -0.124 120.247 120.400 -0.048 0.000 2.087 115 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 115 D C 1.996 178.281 176.300 -0.026 0.000 0.993 115 D CA 2.061 56.039 54.000 -0.036 0.000 0.828 115 D CB -0.640 40.141 40.800 -0.031 0.000 0.968 115 D HN 0.525 nan 8.370 nan 0.000 0.448 116 A N 0.824 123.634 122.820 -0.017 0.000 1.917 116 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 116 A C 2.500 180.094 177.584 0.017 0.000 1.182 116 A CA 1.233 53.269 52.037 -0.002 0.000 0.633 116 A CB -0.929 18.076 19.000 0.008 0.000 0.819 116 A HN 0.238 nan 8.150 nan 0.000 0.448 117 L N -0.837 120.399 121.223 0.023 0.000 2.012 117 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 117 L C 2.666 179.559 176.870 0.037 0.000 1.073 117 L CA 1.943 56.833 54.840 0.084 0.000 0.748 117 L CB -0.415 41.704 42.059 0.101 0.000 0.891 117 L HN 0.372 nan 8.230 nan 0.000 0.431 118 K N -0.430 119.959 120.400 -0.017 0.000 2.057 118 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 118 K C 2.163 178.739 176.600 -0.039 0.000 1.050 118 K CA 1.383 57.641 56.287 -0.048 0.000 0.935 118 K CB -0.157 32.313 32.500 -0.051 0.000 0.715 118 K HN 0.393 nan 8.250 nan 0.000 0.439 119 Q N 0.286 120.073 119.800 -0.023 0.000 2.084 119 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 119 Q C 2.276 178.269 176.000 -0.011 0.000 0.978 119 Q CA 1.559 57.352 55.803 -0.017 0.000 0.844 119 Q CB -0.058 28.672 28.738 -0.014 0.000 0.898 119 Q HN 0.162 nan 8.270 nan 0.000 0.426 120 S N 0.466 116.169 115.700 0.004 0.000 2.370 120 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 120 S C 1.846 176.441 174.600 -0.008 0.000 1.033 120 S CA 0.939 59.148 58.200 0.016 0.000 1.011 120 S CB -0.111 63.124 63.200 0.058 0.000 0.852 120 S HN 0.252 nan 8.310 nan 0.000 0.457 121 I N 1.888 122.429 120.570 -0.048 0.000 2.315 121 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 121 I C 2.518 178.584 176.117 -0.084 0.000 1.117 121 I CA 1.100 62.322 61.300 -0.129 0.000 1.404 121 I CB -1.494 36.341 38.000 -0.275 0.000 1.071 121 I HN 0.416 nan 8.210 nan 0.000 0.419 122 Q N 0.429 120.194 119.800 -0.058 0.000 2.124 122 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 122 Q C 2.106 178.099 176.000 -0.011 0.000 0.977 122 Q CA 2.247 58.029 55.803 -0.035 0.000 0.850 122 Q CB 0.017 28.739 28.738 -0.027 0.000 0.901 122 Q HN 0.395 nan 8.270 nan 0.000 0.429 123 T N 0.235 114.785 114.554 -0.007 0.000 2.674 123 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 123 T C 1.857 176.570 174.700 0.022 0.000 1.039 123 T CA 1.506 63.610 62.100 0.008 0.000 1.150 123 T CB -0.212 68.652 68.868 -0.007 0.000 0.864 123 T HN 0.154 nan 8.240 nan 0.000 0.427 124 V N 1.474 121.386 119.914 -0.003 0.000 2.287 124 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 124 V C 2.442 178.580 176.094 0.074 0.000 1.053 124 V CA 1.599 63.908 62.300 0.016 0.000 1.027 124 V CB -0.674 31.144 31.823 -0.007 0.000 0.646 124 V HN 0.406 nan 8.190 nan 0.000 0.447 125 L N -0.971 120.266 121.223 0.024 0.000 1.950 125 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 125 L C 2.669 179.565 176.870 0.043 0.000 1.079 125 L CA 1.776 56.628 54.840 0.020 0.000 0.754 125 L CB -0.850 41.198 42.059 -0.019 0.000 0.889 125 L HN 0.262 nan 8.230 nan 0.000 0.433 126 Q N -0.684 119.136 119.800 0.033 0.000 2.188 126 Q HA -0.387 3.952 4.340 -0.000 0.000 0.217 126 Q C 1.990 178.029 176.000 0.066 0.000 1.018 126 Q CA 2.666 58.493 55.803 0.039 0.000 0.910 126 Q CB -0.439 28.321 28.738 0.037 0.000 0.979 126 Q HN 0.599 nan 8.270 nan 0.000 0.413 127 H N -1.131 117.936 119.070 -0.005 0.000 2.544 127 H HA 0.047 4.602 4.556 -0.000 0.000 0.269 127 H C 1.928 177.257 175.328 0.002 0.000 0.970 127 H CA 0.647 56.696 56.048 0.001 0.000 1.219 127 H CB 0.329 30.095 29.762 0.006 0.000 1.421 127 H HN 0.120 nan 8.280 nan 0.000 0.555 128 Q N 0.733 120.609 119.800 0.126 0.000 2.172 128 Q HA 0.143 4.483 4.340 -0.000 0.000 0.200 128 Q C 1.331 177.302 176.000 -0.049 0.000 0.964 128 Q CA 0.914 56.757 55.803 0.067 0.000 0.855 128 Q CB -0.031 28.753 28.738 0.076 0.000 0.918 128 Q HN 0.563 nan 8.270 nan 0.000 0.444 129 A N 0.457 123.248 122.820 -0.048 0.000 2.900 129 A HA -0.000 4.320 4.320 -0.000 0.000 0.246 129 A C 0.305 177.832 177.584 -0.094 0.000 1.725 129 A CA 0.023 52.028 52.037 -0.053 0.000 1.400 129 A CB -0.284 18.697 19.000 -0.031 0.000 0.973 129 A HN 0.153 nan 8.150 nan 0.000 0.635 130 Q N 0.439 120.156 119.800 -0.139 0.000 2.244 130 Q HA 0.218 4.558 4.340 -0.000 0.000 0.239 130 Q C 0.251 176.210 176.000 -0.068 0.000 0.890 130 Q CA 0.095 55.825 55.803 -0.121 0.000 0.964 130 Q CB -0.619 28.016 28.738 -0.170 0.000 1.076 130 Q HN 0.835 nan 8.270 nan 0.000 0.447 131 Q N 0.000 119.770 119.800 -0.049 0.000 2.315 131 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 131 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 131 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481