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 1xs0_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDDLTISSLA KGETTKAAFN QMVQGHKLPA WVMKGGTYTP AQTVTLGDET DATA SEQUENCE YQVMSAcKPH DcGSQRIAVM WSEKSNQMTG LFSTIDEKXX QEKLTWLNVN DATA SEQUENCE DALSIDGKTV LFAALTGSLE NHPDGFNFR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.093 176.000 0.156 0.000 1.003 1 Q CA 0.000 56.064 55.803 0.435 0.000 1.022 1 Q CB 0.000 28.931 28.738 0.322 0.000 1.108 2 D N 2.169 122.636 120.400 0.113 0.000 3.009 2 D HA -0.242 4.398 4.640 -0.001 0.000 0.223 2 D C -0.373 175.911 176.300 -0.026 0.000 1.192 2 D CA 1.918 55.932 54.000 0.024 0.000 0.834 2 D CB -0.198 40.652 40.800 0.082 0.000 1.088 2 D HN 0.770 nan 8.370 nan 0.000 0.403 3 D N -1.769 118.602 120.400 -0.049 0.000 2.301 3 D HA 0.045 4.684 4.640 -0.001 0.000 0.532 3 D C 0.250 176.514 176.300 -0.060 0.000 0.978 3 D CA -0.299 53.674 54.000 -0.045 0.000 1.078 3 D CB -0.051 40.751 40.800 0.004 0.000 1.478 3 D HN 0.077 nan 8.370 nan 0.000 0.425 4 L N 2.458 123.648 121.223 -0.054 0.000 2.462 4 L HA 0.502 4.842 4.340 -0.001 0.000 0.255 4 L C -0.784 176.025 176.870 -0.103 0.000 1.076 4 L CA 0.106 54.922 54.840 -0.041 0.000 0.920 4 L CB 0.920 43.035 42.059 0.095 0.000 1.214 4 L HN 0.139 nan 8.230 nan 0.000 0.472 5 T N -1.011 113.413 114.554 -0.218 0.000 2.883 5 T HA 0.502 4.851 4.350 -0.001 0.000 0.296 5 T C 1.347 175.910 174.700 -0.228 0.000 1.117 5 T CA -0.682 61.240 62.100 -0.296 0.000 1.006 5 T CB 0.968 69.461 68.868 -0.625 0.000 1.191 5 T HN 0.176 nan 8.240 nan 0.000 0.508 6 I N 1.325 121.809 120.570 -0.143 0.000 2.361 6 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 6 I C 2.886 178.801 176.117 -0.336 0.000 1.133 6 I CA 1.828 63.059 61.300 -0.116 0.000 1.413 6 I CB -0.294 37.744 38.000 0.065 0.000 1.073 6 I HN 0.886 nan 8.210 nan 0.000 0.424 7 S N 0.086 115.614 115.700 -0.287 0.000 2.383 7 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 7 S C 2.141 176.535 174.600 -0.344 0.000 1.026 7 S CA 1.187 59.197 58.200 -0.317 0.000 0.981 7 S CB -0.725 62.355 63.200 -0.200 0.000 0.818 7 S HN 0.549 nan 8.310 nan 0.000 0.472 8 S N 1.946 117.458 115.700 -0.313 0.000 2.428 8 S HA 0.141 4.610 4.470 -0.001 0.000 0.230 8 S C 1.895 176.298 174.600 -0.329 0.000 1.014 8 S CA 0.614 58.648 58.200 -0.276 0.000 0.957 8 S CB -0.812 62.248 63.200 -0.233 0.000 0.784 8 S HN 0.513 nan 8.310 nan 0.000 0.499 9 L N 1.107 122.084 121.223 -0.409 0.000 2.093 9 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 9 L C 3.168 179.759 176.870 -0.466 0.000 1.085 9 L CA 1.145 55.716 54.840 -0.449 0.000 0.755 9 L CB -0.762 41.050 42.059 -0.413 0.000 0.904 9 L HN 0.487 nan 8.230 nan 0.000 0.435 10 A N -0.504 121.840 122.820 -0.793 0.000 2.015 10 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 10 A C 2.111 179.456 177.584 -0.399 0.000 1.163 10 A CA 1.494 52.975 52.037 -0.926 0.000 0.646 10 A CB -0.152 18.064 19.000 -1.306 0.000 0.806 10 A HN 0.174 nan 8.150 nan 0.000 0.448 11 K N -0.410 119.801 120.400 -0.316 0.000 2.348 11 K HA 0.192 4.511 4.320 -0.001 0.000 0.194 11 K C 1.147 177.662 176.600 -0.142 0.000 1.052 11 K CA 0.403 56.575 56.287 -0.192 0.000 1.004 11 K CB -0.546 31.851 32.500 -0.171 0.000 0.873 11 K HN 0.319 nan 8.250 nan 0.000 0.523 12 G N 1.126 109.829 108.800 -0.162 0.000 2.321 12 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.237 12 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.237 12 G C 0.663 175.521 174.900 -0.070 0.000 1.282 12 G CA -0.005 45.025 45.100 -0.116 0.000 0.886 12 G HN 0.137 nan 8.290 nan 0.000 0.528 13 E N 0.348 120.523 120.200 -0.042 0.000 2.085 13 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 13 E C 2.685 179.284 176.600 -0.002 0.000 0.994 13 E CA 2.103 58.491 56.400 -0.020 0.000 0.801 13 E CB 0.016 29.710 29.700 -0.009 0.000 0.743 13 E HN 0.594 nan 8.360 nan 0.000 0.453 14 T N -3.585 110.975 114.554 0.009 0.000 3.122 14 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 14 T C 1.286 176.017 174.700 0.052 0.000 1.067 14 T CA 0.705 62.829 62.100 0.040 0.000 0.966 14 T CB 0.135 69.044 68.868 0.068 0.000 1.002 14 T HN 0.191 nan 8.240 nan 0.000 0.542 15 T N -1.045 113.511 114.554 0.004 0.000 2.966 15 T HA 0.203 4.553 4.350 -0.001 0.000 0.254 15 T C 1.707 176.411 174.700 0.007 0.000 0.961 15 T CA -0.105 61.988 62.100 -0.011 0.000 0.915 15 T CB 0.003 68.766 68.868 -0.175 0.000 1.186 15 T HN 0.474 nan 8.240 nan 0.000 0.505 16 K N 2.109 122.501 120.400 -0.012 0.000 2.147 16 K HA 0.159 4.478 4.320 -0.001 0.000 0.205 16 K C 2.377 179.021 176.600 0.073 0.000 1.049 16 K CA 1.325 57.620 56.287 0.013 0.000 0.936 16 K CB -0.578 31.904 32.500 -0.031 0.000 0.722 16 K HN 0.323 nan 8.250 nan 0.000 0.446 17 A N 1.653 124.506 122.820 0.055 0.000 1.929 17 A HA 0.112 4.432 4.320 -0.001 0.000 0.216 17 A C 2.457 180.083 177.584 0.071 0.000 1.176 17 A CA 1.306 53.377 52.037 0.056 0.000 0.628 17 A CB -0.584 18.440 19.000 0.040 0.000 0.816 17 A HN 0.477 nan 8.150 nan 0.000 0.444 18 A N -1.272 121.599 122.820 0.086 0.000 1.930 18 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 18 A C 2.013 179.646 177.584 0.083 0.000 1.175 18 A CA 1.446 53.535 52.037 0.088 0.000 0.627 18 A CB -0.654 18.417 19.000 0.119 0.000 0.815 18 A HN 0.588 nan 8.150 nan 0.000 0.443 19 F N 1.316 121.249 119.950 -0.029 0.000 2.146 19 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 19 F C 2.050 177.830 175.800 -0.033 0.000 1.096 19 F CA 1.872 59.844 58.000 -0.047 0.000 1.275 19 F CB -0.122 38.824 39.000 -0.090 0.000 1.008 19 F HN 0.200 nan 8.300 nan 0.000 0.480 20 N N 0.332 119.143 118.700 0.185 0.000 2.223 20 N HA -0.209 4.531 4.740 -0.001 0.000 0.185 20 N C 1.763 177.270 175.510 -0.006 0.000 1.016 20 N CA 1.219 54.322 53.050 0.089 0.000 0.863 20 N CB -0.506 38.029 38.487 0.080 0.000 0.983 20 N HN 0.393 nan 8.380 nan 0.000 0.429 21 Q N 0.892 120.689 119.800 -0.006 0.000 2.079 21 Q HA 0.032 4.371 4.340 -0.001 0.000 0.200 21 Q C 2.074 178.051 176.000 -0.038 0.000 0.974 21 Q CA 1.112 56.907 55.803 -0.013 0.000 0.840 21 Q CB -0.282 28.461 28.738 0.008 0.000 0.898 21 Q HN 0.381 nan 8.270 nan 0.000 0.430 22 M N -0.340 119.202 119.600 -0.097 0.000 2.108 22 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 22 M C 1.472 177.716 176.300 -0.094 0.000 1.066 22 M CA 2.039 57.263 55.300 -0.127 0.000 1.107 22 M CB -0.005 32.431 32.600 -0.275 0.000 1.356 22 M HN 0.222 nan 8.290 nan 0.000 0.406 23 V N -1.357 118.446 119.914 -0.186 0.000 3.649 23 V HA 0.094 4.213 4.120 -0.001 0.000 0.275 23 V C 0.854 176.964 176.094 0.026 0.000 1.281 23 V CA -0.119 62.135 62.300 -0.078 0.000 1.143 23 V CB -1.349 30.340 31.823 -0.222 0.000 0.892 23 V HN 0.530 nan 8.190 nan 0.000 0.441 24 Q N 1.589 121.379 119.800 -0.015 0.000 2.247 24 Q HA 0.367 4.706 4.340 -0.001 0.000 0.288 24 Q C 1.289 177.189 176.000 -0.166 0.000 1.079 24 Q CA 1.132 56.896 55.803 -0.064 0.000 0.932 24 Q CB 0.091 28.796 28.738 -0.055 0.000 1.133 24 Q HN 0.974 nan 8.270 nan 0.000 0.377 25 G N 3.772 112.479 108.800 -0.156 0.000 2.159 25 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.256 25 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.256 25 G C 0.316 175.050 174.900 -0.278 0.000 0.977 25 G CA 0.305 45.275 45.100 -0.217 0.000 0.652 25 G HN 0.860 nan 8.290 nan 0.000 0.531 26 H N 0.883 119.896 119.070 -0.095 0.000 2.586 26 H HA 0.091 4.646 4.556 -0.001 0.000 0.273 26 H C 1.414 176.646 175.328 -0.160 0.000 0.997 26 H CA 0.879 56.855 56.048 -0.119 0.000 1.177 26 H CB 0.444 30.117 29.762 -0.149 0.000 1.471 26 H HN 0.699 nan 8.280 nan 0.000 0.538 27 K N 0.768 121.138 120.400 -0.050 0.000 3.490 27 K HA -0.203 4.116 4.320 -0.001 0.000 0.273 27 K C -0.454 176.031 176.600 -0.191 0.000 0.916 27 K CA 0.445 56.675 56.287 -0.096 0.000 0.718 27 K CB -2.744 29.718 32.500 -0.062 0.000 1.477 27 K HN 0.353 nan 8.250 nan 0.000 0.452 28 L N 1.317 122.370 121.223 -0.284 0.000 2.395 28 L HA 0.368 4.708 4.340 -0.001 0.000 0.269 28 L C -0.894 175.727 176.870 -0.416 0.000 1.133 28 L CA -2.121 52.401 54.840 -0.529 0.000 0.812 28 L CB 0.200 41.877 42.059 -0.636 0.000 1.125 28 L HN 0.193 nan 8.230 nan 0.000 0.452 29 P HA 0.015 nan 4.420 nan 0.000 0.269 29 P C 0.201 177.265 177.300 -0.393 0.000 1.215 29 P CA -0.275 62.634 63.100 -0.318 0.000 0.780 29 P CB 0.886 32.491 31.700 -0.158 0.000 0.898 30 A N 3.122 125.848 122.820 -0.156 0.000 1.978 30 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 30 A C 2.002 179.550 177.584 -0.062 0.000 1.170 30 A CA 1.489 53.472 52.037 -0.089 0.000 0.636 30 A CB -1.521 17.485 19.000 0.010 0.000 0.810 30 A HN 0.867 nan 8.150 nan 0.000 0.448 31 W N -0.229 121.088 121.300 0.029 0.000 2.421 31 W HA -0.058 4.601 4.660 -0.001 0.000 0.270 31 W C 1.217 177.761 176.519 0.041 0.000 1.233 31 W CA 1.085 58.452 57.345 0.037 0.000 1.226 31 W CB -1.060 28.433 29.460 0.055 0.000 1.121 31 W HN 0.117 nan 8.180 nan 0.000 0.579 32 V N 2.556 122.097 119.914 -0.622 0.000 2.261 32 V HA -0.350 3.770 4.120 -0.001 0.000 0.246 32 V C 2.676 178.689 176.094 -0.136 0.000 1.047 32 V CA 2.731 64.728 62.300 -0.504 0.000 1.015 32 V CB -0.671 30.790 31.823 -0.604 0.000 0.642 32 V HN 0.143 nan 8.190 nan 0.000 0.446 33 M N -0.983 118.528 119.600 -0.149 0.000 2.216 33 M HA -0.005 4.475 4.480 -0.001 0.000 0.264 33 M C 2.112 178.331 176.300 -0.134 0.000 1.080 33 M CA 1.258 56.443 55.300 -0.193 0.000 1.153 33 M CB -0.418 32.083 32.600 -0.164 0.000 1.356 33 M HN 0.212 nan 8.290 nan 0.000 0.432 34 K N 1.030 121.394 120.400 -0.059 0.000 2.005 34 K HA -0.014 4.305 4.320 -0.001 0.000 0.209 34 K C 0.312 176.935 176.600 0.038 0.000 1.033 34 K CA 1.403 57.682 56.287 -0.012 0.000 1.012 34 K CB -0.668 31.841 32.500 0.015 0.000 1.106 34 K HN 0.270 nan 8.250 nan 0.000 0.452 35 G N 0.751 109.616 108.800 0.108 0.000 3.039 35 G HA2 0.529 4.489 3.960 -0.001 0.000 0.329 35 G HA3 0.529 4.489 3.960 -0.001 0.000 0.329 35 G C -0.457 174.577 174.900 0.223 0.000 1.361 35 G CA -0.181 45.002 45.100 0.138 0.000 1.088 35 G HN 0.609 nan 8.290 nan 0.000 0.501 36 G N 0.374 109.344 108.800 0.284 0.000 2.820 36 G HA2 0.667 4.627 3.960 -0.001 0.000 0.291 36 G HA3 0.667 4.627 3.960 -0.001 0.000 0.291 36 G C -0.467 174.534 174.900 0.169 0.000 1.323 36 G CA -0.471 44.804 45.100 0.292 0.000 1.055 36 G HN 0.427 nan 8.290 nan 0.000 0.520 37 T N 0.104 114.691 114.554 0.054 0.000 2.928 37 T HA 0.580 4.929 4.350 -0.001 0.000 0.284 37 T C -1.002 173.784 174.700 0.143 0.000 1.008 37 T CA 0.106 62.230 62.100 0.040 0.000 1.057 37 T CB 0.955 69.753 68.868 -0.117 0.000 1.018 37 T HN 0.541 nan 8.240 nan 0.000 0.493 38 Y N -1.111 119.181 120.300 -0.014 0.000 2.609 38 Y HA 0.766 5.315 4.550 -0.001 0.000 0.342 38 Y C -0.570 175.324 175.900 -0.011 0.000 1.058 38 Y CA -1.185 56.918 58.100 0.005 0.000 1.055 38 Y CB 0.727 39.205 38.460 0.029 0.000 1.292 38 Y HN 0.423 nan 8.280 nan 0.000 0.476 39 T N 4.077 118.695 114.554 0.107 0.000 2.867 39 T HA 0.466 4.815 4.350 -0.001 0.000 0.282 39 T C -2.742 172.070 174.700 0.185 0.000 1.000 39 T CA -1.478 60.635 62.100 0.021 0.000 1.042 39 T CB 1.203 70.085 68.868 0.024 0.000 0.973 39 T HN 0.443 nan 8.240 nan 0.000 0.465 40 P HA 0.256 nan 4.420 nan 0.000 0.268 40 P C -0.768 176.621 177.300 0.149 0.000 1.205 40 P CA -0.407 62.802 63.100 0.181 0.000 0.771 40 P CB 0.293 32.049 31.700 0.094 0.000 0.858 41 A N 3.247 126.162 122.820 0.159 0.000 2.483 41 A HA 0.194 4.513 4.320 -0.001 0.000 0.238 41 A C 0.103 177.756 177.584 0.114 0.000 1.070 41 A CA 0.271 52.391 52.037 0.139 0.000 0.770 41 A CB -0.226 18.866 19.000 0.154 0.000 1.008 41 A HN 0.450 nan 8.150 nan 0.000 0.497 42 Q N 0.590 120.456 119.800 0.110 0.000 2.365 42 Q HA 0.460 4.799 4.340 -0.001 0.000 0.269 42 Q C -0.806 175.260 176.000 0.110 0.000 1.061 42 Q CA -0.350 55.510 55.803 0.095 0.000 0.816 42 Q CB 1.988 30.774 28.738 0.080 0.000 1.325 42 Q HN 0.738 nan 8.270 nan 0.000 0.446 43 T N 1.025 115.637 114.554 0.097 0.000 2.806 43 T HA 0.586 4.935 4.350 -0.001 0.000 0.290 43 T C -0.036 174.730 174.700 0.110 0.000 0.966 43 T CA -0.442 61.718 62.100 0.100 0.000 1.060 43 T CB 0.855 69.763 68.868 0.067 0.000 0.927 43 T HN 0.244 nan 8.240 nan 0.000 0.485 44 V N 2.829 122.832 119.914 0.149 0.000 2.841 44 V HA 0.554 4.674 4.120 -0.001 0.000 0.310 44 V C -0.132 176.089 176.094 0.212 0.000 1.090 44 V CA -0.905 61.493 62.300 0.163 0.000 0.930 44 V CB 2.550 34.483 31.823 0.185 0.000 1.014 44 V HN 0.975 nan 8.190 nan 0.000 0.425 45 T N 5.471 120.122 114.554 0.162 0.000 2.792 45 T HA 0.656 5.006 4.350 -0.001 0.000 0.280 45 T C -0.578 174.259 174.700 0.229 0.000 0.990 45 T CA -0.325 61.883 62.100 0.181 0.000 0.960 45 T CB 0.942 69.862 68.868 0.087 0.000 0.939 45 T HN 0.387 nan 8.240 nan 0.000 0.439 46 L N 3.571 124.980 121.223 0.310 0.000 2.318 46 L HA 0.567 4.906 4.340 -0.001 0.000 0.277 46 L C 1.227 178.229 176.870 0.221 0.000 1.008 46 L CA -0.447 54.569 54.840 0.294 0.000 0.846 46 L CB 0.675 42.900 42.059 0.276 0.000 1.220 46 L HN 1.013 nan 8.230 nan 0.000 0.423 47 G N 3.042 111.945 108.800 0.172 0.000 2.609 47 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.288 47 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.288 47 G C 0.437 175.390 174.900 0.088 0.000 1.211 47 G CA 0.461 45.631 45.100 0.115 0.000 0.963 47 G HN 0.575 nan 8.290 nan 0.000 0.541 48 D N 1.735 122.177 120.400 0.070 0.000 2.388 48 D HA 0.198 4.838 4.640 -0.001 0.000 0.208 48 D C 0.679 176.980 176.300 0.002 0.000 1.035 48 D CA 0.536 54.555 54.000 0.032 0.000 0.875 48 D CB 0.318 41.127 40.800 0.016 0.000 0.984 48 D HN 0.493 nan 8.370 nan 0.000 0.508 49 E N 0.882 121.091 120.200 0.015 0.000 2.231 49 E HA 0.341 4.690 4.350 -0.001 0.000 0.277 49 E C -0.210 176.281 176.600 -0.182 0.000 0.999 49 E CA -0.066 56.254 56.400 -0.134 0.000 0.827 49 E CB 1.818 31.402 29.700 -0.193 0.000 1.101 49 E HN -0.177 nan 8.360 nan 0.000 0.393 50 T N 2.512 116.850 114.554 -0.360 0.000 2.824 50 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 50 T C -0.855 173.549 174.700 -0.493 0.000 0.995 50 T CA -0.432 61.522 62.100 -0.243 0.000 1.009 50 T CB 0.274 69.063 68.868 -0.132 0.000 0.955 50 T HN 0.211 nan 8.240 nan 0.000 0.452 51 Y N 0.581 120.882 120.300 0.001 0.000 2.576 51 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 51 Y C 0.163 176.091 175.900 0.045 0.000 1.018 51 Y CA -1.359 56.744 58.100 0.004 0.000 1.050 51 Y CB 1.342 39.835 38.460 0.056 0.000 1.280 51 Y HN 0.274 nan 8.280 nan 0.000 0.474 52 Q N 1.685 121.634 119.800 0.248 0.000 2.303 52 Q HA 0.472 4.811 4.340 -0.001 0.000 0.257 52 Q C -1.108 175.062 176.000 0.283 0.000 0.941 52 Q CA -0.518 55.435 55.803 0.250 0.000 0.931 52 Q CB 1.932 30.867 28.738 0.329 0.000 1.215 52 Q HN 0.501 nan 8.270 nan 0.000 0.437 53 V N 4.693 124.731 119.914 0.207 0.000 2.417 53 V HA 0.528 4.647 4.120 -0.001 0.000 0.291 53 V C -0.029 176.150 176.094 0.141 0.000 1.024 53 V CA -0.436 61.963 62.300 0.166 0.000 0.861 53 V CB 1.314 33.205 31.823 0.114 0.000 0.985 53 V HN 0.737 nan 8.190 nan 0.000 0.436 54 M N 3.609 123.295 119.600 0.142 0.000 2.690 54 M HA 0.776 5.255 4.480 -0.001 0.000 0.302 54 M C -0.265 176.103 176.300 0.114 0.000 1.234 54 M CA -0.288 55.091 55.300 0.131 0.000 0.853 54 M CB 2.694 35.373 32.600 0.130 0.000 1.748 54 M HN 0.744 nan 8.290 nan 0.000 0.469 55 S N 0.278 116.053 115.700 0.125 0.000 2.638 55 S HA 1.013 5.483 4.470 -0.001 0.000 0.274 55 S C -1.427 173.279 174.600 0.176 0.000 1.157 55 S CA -0.680 57.591 58.200 0.119 0.000 0.826 55 S CB 2.214 65.442 63.200 0.048 0.000 1.139 55 S HN 1.130 nan 8.310 nan 0.000 0.474 56 A N -0.211 122.730 122.820 0.201 0.000 2.608 56 A HA 0.866 5.185 4.320 -0.001 0.000 0.292 56 A C -0.466 177.247 177.584 0.214 0.000 1.066 56 A CA -0.386 51.805 52.037 0.257 0.000 0.676 56 A CB 0.633 19.869 19.000 0.394 0.000 1.277 56 A HN 2.322 nan 8.150 nan 0.000 0.413 57 c N -0.403 118.157 118.600 -0.067 0.000 3.236 57 c HA 0.826 5.396 4.570 -0.001 0.000 0.312 57 c C -0.231 173.171 174.090 -1.147 0.000 1.374 57 c CA -1.103 54.910 56.329 -0.527 0.000 1.455 57 c CB 1.045 43.365 42.510 -0.316 0.000 1.834 57 c HN 1.147 nan 8.230 nan 0.000 0.460 58 K N 1.669 121.152 120.400 -1.527 0.000 2.412 58 K HA 0.284 4.604 4.320 -0.001 0.000 0.284 58 K C -2.338 173.880 176.600 -0.637 0.000 1.046 58 K CA -0.629 54.779 56.287 -1.465 0.000 0.999 58 K CB 0.196 32.074 32.500 -1.037 0.000 0.941 58 K HN 0.428 nan 8.250 nan 0.000 0.474 59 P HA -0.075 nan 4.420 nan 0.000 0.265 59 P C -0.814 176.383 177.300 -0.172 0.000 1.193 59 P CA 0.539 63.492 63.100 -0.244 0.000 0.765 59 P CB 0.384 32.035 31.700 -0.082 0.000 0.823 60 H N -0.200 118.787 119.070 -0.139 0.000 3.395 60 H HA -0.206 4.349 4.556 -0.001 0.000 0.222 60 H C -0.004 175.256 175.328 -0.114 0.000 1.099 60 H CA 1.440 57.424 56.048 -0.106 0.000 1.182 60 H CB -1.162 28.556 29.762 -0.073 0.000 1.188 60 H HN 0.492 nan 8.280 nan 0.000 0.317 61 D N -0.554 119.763 120.400 -0.139 0.000 3.216 61 D HA 0.124 4.763 4.640 -0.001 0.000 0.348 61 D C 1.184 177.363 176.300 -0.201 0.000 1.407 61 D CA 0.314 54.239 54.000 -0.125 0.000 0.744 61 D CB -0.708 40.040 40.800 -0.087 0.000 1.264 61 D HN 0.270 nan 8.370 nan 0.000 0.543 62 c N -0.317 118.147 118.600 -0.226 0.000 2.411 62 c HA 0.064 4.633 4.570 -0.001 0.000 0.279 62 c C 2.540 176.507 174.090 -0.204 0.000 1.288 62 c CA 1.642 57.817 56.329 -0.257 0.000 1.764 62 c CB -1.124 41.244 42.510 -0.237 0.000 1.974 62 c HN 0.565 nan 8.230 nan 0.000 0.498 63 G N -0.963 107.745 108.800 -0.153 0.000 2.744 63 G HA2 0.038 3.997 3.960 -0.001 0.000 0.211 63 G HA3 0.038 3.997 3.960 -0.001 0.000 0.211 63 G C 1.803 176.634 174.900 -0.114 0.000 1.143 63 G CA 0.934 45.959 45.100 -0.125 0.000 0.788 63 G HN 0.568 nan 8.290 nan 0.000 0.534 64 S N -0.624 115.006 115.700 -0.117 0.000 2.475 64 S HA 0.189 4.658 4.470 -0.001 0.000 0.224 64 S C 0.759 175.306 174.600 -0.088 0.000 1.042 64 S CA 0.219 58.368 58.200 -0.085 0.000 0.935 64 S CB 0.281 63.448 63.200 -0.056 0.000 0.801 64 S HN 0.417 nan 8.310 nan 0.000 0.509 65 Q N 1.292 121.024 119.800 -0.113 0.000 2.271 65 Q HA 0.473 4.812 4.340 -0.001 0.000 0.268 65 Q C -1.002 174.957 176.000 -0.068 0.000 1.021 65 Q CA -0.698 55.077 55.803 -0.046 0.000 0.802 65 Q CB 2.361 31.259 28.738 0.267 0.000 1.282 65 Q HN 0.244 nan 8.270 nan 0.000 0.431 66 R N 2.192 122.638 120.500 -0.090 0.000 2.734 66 R HA 0.700 5.039 4.340 -0.001 0.000 0.271 66 R C -1.531 174.810 176.300 0.069 0.000 1.021 66 R CA -0.783 55.346 56.100 0.047 0.000 0.893 66 R CB 1.714 31.948 30.300 -0.111 0.000 1.244 66 R HN 0.702 nan 8.270 nan 0.000 0.464 67 I N -0.139 120.571 120.570 0.233 0.000 2.827 67 I HA 0.718 4.888 4.170 -0.001 0.000 0.298 67 I C -1.544 174.640 176.117 0.111 0.000 1.235 67 I CA -0.756 60.654 61.300 0.183 0.000 1.021 67 I CB 2.431 40.624 38.000 0.321 0.000 1.259 67 I HN 0.989 nan 8.210 nan 0.000 0.427 68 A N 6.050 128.902 122.820 0.054 0.000 2.414 68 A HA 0.855 5.175 4.320 -0.001 0.000 0.306 68 A C -1.808 175.822 177.584 0.076 0.000 1.054 68 A CA -0.479 51.590 52.037 0.054 0.000 0.724 68 A CB 1.963 20.967 19.000 0.006 0.000 1.267 68 A HN 0.418 nan 8.150 nan 0.000 0.418 69 V N 2.515 122.493 119.914 0.106 0.000 2.709 69 V HA 0.510 4.629 4.120 -0.001 0.000 0.308 69 V C -0.448 175.742 176.094 0.160 0.000 1.062 69 V CA -0.270 62.106 62.300 0.127 0.000 0.901 69 V CB 1.910 33.827 31.823 0.157 0.000 1.003 69 V HN 0.947 nan 8.190 nan 0.000 0.425 70 M N 4.357 124.056 119.600 0.165 0.000 2.227 70 M HA 0.466 4.945 4.480 -0.001 0.000 0.335 70 M C -1.392 175.126 176.300 0.363 0.000 1.053 70 M CA -0.125 55.291 55.300 0.193 0.000 0.973 70 M CB 1.863 34.456 32.600 -0.012 0.000 1.623 70 M HN 0.761 nan 8.290 nan 0.000 0.434 71 W N 2.814 124.250 121.300 0.226 0.000 2.839 71 W HA 0.566 5.228 4.660 0.002 0.000 0.334 71 W C -1.024 175.644 176.519 0.249 0.000 1.064 71 W CA -0.784 56.697 57.345 0.226 0.000 1.236 71 W CB 1.771 31.322 29.460 0.151 0.000 1.405 71 W HN 0.556 nan 8.180 nan 0.000 0.478 72 S N 4.146 119.678 115.700 -0.280 0.000 2.411 72 S HA 0.154 4.623 4.470 -0.001 0.000 0.294 72 S C 0.789 174.684 174.600 -1.174 0.000 1.115 72 S CA -0.183 57.661 58.200 -0.593 0.000 1.071 72 S CB 0.738 63.674 63.200 -0.441 0.000 0.967 72 S HN 0.666 nan 8.310 nan 0.000 0.488 73 E N 3.649 123.154 120.200 -1.158 0.000 2.268 73 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 73 E C 1.673 177.932 176.600 -0.567 0.000 0.995 73 E CA 0.690 56.368 56.400 -1.203 0.000 0.836 73 E CB 0.092 29.401 29.700 -0.651 0.000 0.763 73 E HN 0.727 nan 8.360 nan 0.000 0.491 74 K N 0.936 121.082 120.400 -0.423 0.000 2.137 74 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 74 K C 2.040 178.527 176.600 -0.187 0.000 1.052 74 K CA 1.477 57.617 56.287 -0.245 0.000 0.961 74 K CB 0.184 32.557 32.500 -0.212 0.000 0.741 74 K HN 0.063 nan 8.250 nan 0.000 0.452 75 S N -0.797 114.775 115.700 -0.214 0.000 2.523 75 S HA 0.089 4.559 4.470 -0.001 0.000 0.217 75 S C 0.602 175.181 174.600 -0.036 0.000 0.996 75 S CA 0.148 58.287 58.200 -0.101 0.000 0.921 75 S CB -0.074 63.080 63.200 -0.078 0.000 0.829 75 S HN 0.553 nan 8.310 nan 0.000 0.495 76 N N 0.363 119.012 118.700 -0.086 0.000 2.900 76 N HA -0.154 4.585 4.740 -0.001 0.000 0.240 76 N C -0.983 174.727 175.510 0.333 0.000 0.953 76 N CA 0.586 53.770 53.050 0.222 0.000 0.950 76 N CB -0.668 37.979 38.487 0.266 0.000 1.102 76 N HN 0.472 nan 8.380 nan 0.000 0.593 77 Q N 0.909 120.810 119.800 0.168 0.000 2.327 77 Q HA 0.361 4.700 4.340 -0.001 0.000 0.254 77 Q C 0.462 176.679 176.000 0.361 0.000 0.952 77 Q CA 0.487 56.427 55.803 0.227 0.000 0.884 77 Q CB 1.339 30.171 28.738 0.157 0.000 1.224 77 Q HN 0.465 nan 8.270 nan 0.000 0.422 78 M N -0.739 119.050 119.600 0.315 0.000 2.501 78 M HA 0.688 5.167 4.480 -0.001 0.000 0.293 78 M C -1.144 175.257 176.300 0.168 0.000 1.192 78 M CA -0.651 54.835 55.300 0.309 0.000 0.886 78 M CB 2.552 35.349 32.600 0.328 0.000 1.710 78 M HN 0.249 nan 8.290 nan 0.000 0.457 79 T N 0.832 115.471 114.554 0.141 0.000 2.906 79 T HA 0.916 5.266 4.350 -0.001 0.000 0.295 79 T C -0.412 174.339 174.700 0.085 0.000 1.075 79 T CA -0.604 61.551 62.100 0.091 0.000 1.005 79 T CB 2.094 71.005 68.868 0.072 0.000 1.136 79 T HN 1.037 nan 8.240 nan 0.000 0.498 80 G N 0.145 108.994 108.800 0.081 0.000 2.687 80 G HA2 0.695 4.655 3.960 -0.001 0.000 0.291 80 G HA3 0.695 4.655 3.960 -0.001 0.000 0.291 80 G C -2.369 172.565 174.900 0.056 0.000 1.420 80 G CA -0.641 44.490 45.100 0.052 0.000 0.796 80 G HN 0.731 nan 8.290 nan 0.000 0.485 81 L N -0.278 120.921 121.223 -0.039 0.000 2.505 81 L HA 0.816 5.155 4.340 -0.001 0.000 0.266 81 L C -2.102 174.677 176.870 -0.152 0.000 0.954 81 L CA -0.891 53.807 54.840 -0.237 0.000 0.852 81 L CB 1.800 43.644 42.059 -0.359 0.000 1.282 81 L HN 0.535 nan 8.230 nan 0.000 0.403 82 F N 3.714 123.472 119.950 -0.321 0.000 2.469 82 F HA 0.809 5.335 4.527 -0.001 0.000 0.332 82 F C -0.360 175.326 175.800 -0.191 0.000 1.103 82 F CA -0.112 57.767 58.000 -0.202 0.000 0.979 82 F CB 1.987 40.867 39.000 -0.202 0.000 1.137 82 F HN 0.555 nan 8.300 nan 0.000 0.463 83 S N 3.459 118.617 115.700 -0.902 0.000 2.557 83 S HA 0.758 5.227 4.470 -0.001 0.000 0.291 83 S C -1.092 173.118 174.600 -0.650 0.000 1.116 83 S CA -0.319 57.532 58.200 -0.581 0.000 0.992 83 S CB 1.046 64.031 63.200 -0.358 0.000 1.028 83 S HN 0.873 nan 8.310 nan 0.000 0.484 84 T N 2.549 116.902 114.554 -0.335 0.000 2.861 84 T HA 0.651 5.000 4.350 -0.001 0.000 0.287 84 T C -0.471 174.182 174.700 -0.078 0.000 1.003 84 T CA -0.690 61.312 62.100 -0.163 0.000 0.977 84 T CB 0.799 69.673 68.868 0.009 0.000 0.996 84 T HN 0.544 nan 8.240 nan 0.000 0.448 85 I N 2.793 123.330 120.570 -0.055 0.000 2.359 85 I HA 0.291 4.460 4.170 -0.001 0.000 0.294 85 I C 0.730 176.844 176.117 -0.005 0.000 0.987 85 I CA -0.584 60.699 61.300 -0.029 0.000 1.225 85 I CB 1.655 39.632 38.000 -0.037 0.000 1.366 85 I HN 0.796 nan 8.210 nan 0.000 0.466 86 D N 4.032 124.435 120.400 0.005 0.000 2.230 86 D HA -0.022 4.617 4.640 -0.001 0.000 0.274 86 D C 0.623 176.928 176.300 0.009 0.000 1.222 86 D CA 1.078 55.086 54.000 0.013 0.000 0.943 86 D CB 0.528 41.339 40.800 0.018 0.000 0.920 86 D HN 0.521 nan 8.370 nan 0.000 0.300 87 E N -0.854 119.352 120.200 0.010 0.000 2.825 87 E HA 0.082 4.432 4.350 -0.001 0.000 0.118 87 E C -1.280 175.326 176.600 0.010 0.000 0.893 87 E CA -0.069 56.336 56.400 0.008 0.000 1.519 87 E CB -0.813 28.892 29.700 0.008 0.000 0.905 87 E HN 0.198 nan 8.360 nan 0.000 0.343 92 E N 1.761 121.972 120.200 0.019 0.000 2.158 92 E HA 0.364 4.714 4.350 -0.001 0.000 0.271 92 E C -1.353 175.251 176.600 0.006 0.000 0.911 92 E CA -0.460 55.946 56.400 0.010 0.000 0.767 92 E CB 1.092 30.813 29.700 0.034 0.000 1.120 92 E HN 0.258 nan 8.360 nan 0.000 0.405 93 K N 4.657 125.048 120.400 -0.014 0.000 2.265 93 K HA 0.392 4.712 4.320 -0.001 0.000 0.267 93 K C -0.686 175.878 176.600 -0.060 0.000 0.994 93 K CA -0.482 55.800 56.287 -0.008 0.000 0.860 93 K CB 1.206 33.718 32.500 0.021 0.000 1.099 93 K HN 0.430 nan 8.250 nan 0.000 0.448 94 L N 2.296 123.469 121.223 -0.083 0.000 2.309 94 L HA 0.431 4.770 4.340 -0.001 0.000 0.282 94 L C -0.141 176.577 176.870 -0.253 0.000 1.036 94 L CA -0.674 54.020 54.840 -0.242 0.000 0.806 94 L CB 1.863 43.713 42.059 -0.349 0.000 1.220 94 L HN 0.559 nan 8.230 nan 0.000 0.429 95 T N 0.901 115.273 114.554 -0.303 0.000 2.809 95 T HA 0.338 4.688 4.350 -0.001 0.000 0.284 95 T C -0.916 173.568 174.700 -0.360 0.000 0.992 95 T CA -0.413 61.572 62.100 -0.192 0.000 0.957 95 T CB 0.572 69.409 68.868 -0.050 0.000 0.942 95 T HN 0.286 nan 8.240 nan 0.000 0.439 96 W N 3.596 124.882 121.300 -0.022 0.000 2.316 96 W HA 0.560 5.219 4.660 -0.001 0.000 0.311 96 W C -0.263 176.190 176.519 -0.110 0.000 1.217 96 W CA -0.917 56.406 57.345 -0.036 0.000 1.199 96 W CB 0.573 30.034 29.460 0.002 0.000 1.202 96 W HN 0.349 nan 8.180 nan 0.000 0.528 97 L N 3.783 125.044 121.223 0.063 0.000 2.272 97 L HA 0.300 4.639 4.340 -0.001 0.000 0.289 97 L C 0.743 177.662 176.870 0.081 0.000 1.032 97 L CA -0.498 54.312 54.840 -0.049 0.000 0.810 97 L CB 0.704 42.655 42.059 -0.180 0.000 1.205 97 L HN 0.768 nan 8.230 nan 0.000 0.422 98 N N 0.790 119.565 118.700 0.125 0.000 2.972 98 N HA -0.207 4.532 4.740 -0.001 0.000 0.225 98 N C 0.835 176.412 175.510 0.111 0.000 0.883 98 N CA 0.489 53.601 53.050 0.103 0.000 1.010 98 N CB -0.476 38.052 38.487 0.068 0.000 1.052 98 N HN 0.462 nan 8.380 nan 0.000 0.598 99 V N -0.460 119.548 119.914 0.156 0.000 1.673 99 V HA -0.458 3.662 4.120 -0.001 0.000 0.043 99 V C 0.796 176.919 176.094 0.048 0.000 0.454 99 V CA 2.546 64.938 62.300 0.153 0.000 1.475 99 V CB -2.399 29.517 31.823 0.155 0.000 1.750 99 V HN 0.949 nan 8.190 nan 0.000 0.770 100 N N -1.258 117.471 118.700 0.047 0.000 1.641 100 N HA -0.176 4.563 4.740 -0.001 0.000 0.192 100 N C 0.302 175.821 175.510 0.015 0.000 0.900 100 N CA 2.093 55.151 53.050 0.013 0.000 1.099 100 N CB -1.311 37.151 38.487 -0.041 0.000 1.455 100 N HN 1.288 nan 8.380 nan 0.000 0.487 101 D N -3.608 116.790 120.400 -0.002 0.000 4.063 101 D HA -0.077 4.563 4.640 -0.001 0.000 0.134 101 D C 0.610 176.910 176.300 -0.001 0.000 0.466 101 D CA 1.281 55.282 54.000 0.001 0.000 0.658 101 D CB -1.355 39.454 40.800 0.014 0.000 1.601 101 D HN 1.199 nan 8.370 nan 0.000 0.323 102 A N 0.300 123.123 122.820 0.005 0.000 2.070 102 A HA 0.420 4.739 4.320 -0.001 0.000 0.202 102 A C 0.850 178.426 177.584 -0.012 0.000 1.277 102 A CA 0.273 52.316 52.037 0.011 0.000 0.872 102 A CB 0.222 19.247 19.000 0.042 0.000 0.933 102 A HN 0.150 nan 8.150 nan 0.000 0.475 103 L N 2.501 123.702 121.223 -0.036 0.000 2.513 103 L HA 0.268 4.607 4.340 -0.001 0.000 0.272 103 L C 0.810 177.612 176.870 -0.113 0.000 1.187 103 L CA 0.273 55.065 54.840 -0.080 0.000 0.895 103 L CB 0.281 42.278 42.059 -0.103 0.000 1.147 103 L HN 0.429 nan 8.230 nan 0.000 0.483 104 S N 4.223 119.861 115.700 -0.104 0.000 2.730 104 S HA 0.425 4.895 4.470 -0.001 0.000 0.284 104 S C 1.482 175.988 174.600 -0.157 0.000 1.153 104 S CA -0.704 57.430 58.200 -0.111 0.000 0.995 104 S CB 0.663 63.821 63.200 -0.071 0.000 1.058 104 S HN 0.575 nan 8.310 nan 0.000 0.552 105 I N 0.812 121.289 120.570 -0.156 0.000 2.194 105 I HA -0.231 3.938 4.170 -0.001 0.000 0.246 105 I C 1.799 177.822 176.117 -0.157 0.000 1.093 105 I CA 1.719 62.915 61.300 -0.173 0.000 1.355 105 I CB -0.433 37.477 38.000 -0.150 0.000 1.046 105 I HN 0.651 nan 8.210 nan 0.000 0.413 106 D N 0.626 120.932 120.400 -0.156 0.000 2.144 106 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 106 D C 2.173 178.460 176.300 -0.023 0.000 0.978 106 D CA 1.477 55.376 54.000 -0.168 0.000 0.833 106 D CB -0.500 40.164 40.800 -0.227 0.000 0.961 106 D HN 0.407 nan 8.370 nan 0.000 0.470 107 G N 0.875 109.651 108.800 -0.041 0.000 2.422 107 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 107 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 107 G C 1.655 176.570 174.900 0.026 0.000 1.146 107 G CA 0.569 45.652 45.100 -0.028 0.000 0.769 107 G HN 0.258 nan 8.290 nan 0.000 0.547 108 K N -0.127 120.238 120.400 -0.058 0.000 2.057 108 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 108 K C 2.778 179.516 176.600 0.230 0.000 1.049 108 K CA 1.558 57.830 56.287 -0.025 0.000 0.931 108 K CB -0.279 31.941 32.500 -0.466 0.000 0.714 108 K HN 0.207 nan 8.250 nan 0.000 0.440 109 T N 0.993 115.625 114.554 0.129 0.000 2.746 109 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 109 T C 1.998 176.860 174.700 0.269 0.000 1.039 109 T CA 1.152 63.383 62.100 0.217 0.000 1.142 109 T CB -0.181 68.778 68.868 0.153 0.000 0.866 109 T HN -0.054 nan 8.240 nan 0.000 0.444 110 V N 1.322 121.374 119.914 0.229 0.000 2.343 110 V HA -0.097 4.022 4.120 -0.001 0.000 0.247 110 V C 2.469 178.599 176.094 0.061 0.000 1.051 110 V CA 1.378 63.758 62.300 0.134 0.000 1.036 110 V CB -0.616 31.314 31.823 0.178 0.000 0.654 110 V HN 0.424 nan 8.190 nan 0.000 0.451 111 L N -1.415 119.904 121.223 0.159 0.000 2.046 111 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 111 L C 2.350 179.295 176.870 0.124 0.000 1.077 111 L CA 1.842 56.773 54.840 0.152 0.000 0.747 111 L CB -0.553 41.676 42.059 0.283 0.000 0.896 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 F N 0.631 120.634 119.950 0.088 0.000 2.171 112 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 112 F C 2.413 178.191 175.800 -0.036 0.000 1.090 112 F CA 1.191 59.209 58.000 0.030 0.000 1.293 112 F CB -0.222 38.846 39.000 0.113 0.000 1.013 112 F HN 0.006 nan 8.300 nan 0.000 0.486 113 A N 0.124 122.940 122.820 -0.007 0.000 1.972 113 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 113 A C 2.374 179.776 177.584 -0.304 0.000 1.169 113 A CA 1.697 53.580 52.037 -0.256 0.000 0.635 113 A CB -1.427 17.124 19.000 -0.748 0.000 0.810 113 A HN 0.476 nan 8.150 nan 0.000 0.446 114 A N 0.237 122.920 122.820 -0.230 0.000 1.872 114 A HA 0.088 4.408 4.320 -0.001 0.000 0.214 114 A C 2.006 179.494 177.584 -0.160 0.000 1.187 114 A CA 1.572 53.513 52.037 -0.159 0.000 0.614 114 A CB -0.665 18.290 19.000 -0.076 0.000 0.826 114 A HN 1.031 nan 8.150 nan 0.000 0.442 115 L N -0.910 120.193 121.223 -0.200 0.000 2.395 115 L HA 0.072 4.411 4.340 -0.001 0.000 0.218 115 L C 1.998 178.690 176.870 -0.297 0.000 1.130 115 L CA 2.225 56.937 54.840 -0.213 0.000 0.826 115 L CB -1.718 40.223 42.059 -0.198 0.000 0.941 115 L HN 0.349 nan 8.230 nan 0.000 0.451 116 T N -3.910 110.394 114.554 -0.417 0.000 2.978 116 T HA 0.391 4.740 4.350 -0.001 0.000 0.262 116 T C 1.638 176.219 174.700 -0.199 0.000 1.063 116 T CA 0.804 62.681 62.100 -0.371 0.000 1.140 116 T CB -0.217 68.369 68.868 -0.470 0.000 0.886 116 T HN 0.738 nan 8.240 nan 0.000 0.470 117 G N -0.171 108.530 108.800 -0.166 0.000 2.205 117 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.180 117 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.180 117 G C 1.144 176.010 174.900 -0.057 0.000 1.004 117 G CA 0.442 45.479 45.100 -0.104 0.000 0.670 117 G HN 0.454 nan 8.290 nan 0.000 0.496 118 S N -0.221 115.465 115.700 -0.022 0.000 2.402 118 S HA 0.008 4.477 4.470 -0.001 0.000 0.229 118 S C 2.210 176.901 174.600 0.151 0.000 1.021 118 S CA 1.434 59.726 58.200 0.153 0.000 0.974 118 S CB -0.087 63.288 63.200 0.293 0.000 0.800 118 S HN 0.544 nan 8.310 nan 0.000 0.484 119 L N 2.064 123.215 121.223 -0.120 0.000 2.056 119 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 119 L C 2.191 179.078 176.870 0.028 0.000 1.078 119 L CA 1.864 56.634 54.840 -0.117 0.000 0.749 119 L CB -0.674 41.237 42.059 -0.247 0.000 0.901 119 L HN 0.274 nan 8.230 nan 0.000 0.433 120 E N -0.535 119.652 120.200 -0.023 0.000 2.110 120 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 120 E C 1.737 178.305 176.600 -0.054 0.000 0.988 120 E CA 1.583 57.968 56.400 -0.025 0.000 0.804 120 E CB -0.111 29.561 29.700 -0.046 0.000 0.745 120 E HN 0.716 nan 8.360 nan 0.000 0.458 121 N N -1.030 117.599 118.700 -0.118 0.000 2.457 121 N HA -0.057 4.682 4.740 -0.001 0.000 0.180 121 N C -0.090 175.123 175.510 -0.495 0.000 1.050 121 N CA 0.322 53.178 53.050 -0.325 0.000 0.906 121 N CB 0.254 38.483 38.487 -0.431 0.000 0.968 121 N HN 0.151 nan 8.380 nan 0.000 0.445 122 H N -0.320 118.832 119.070 0.138 0.000 2.439 122 H HA 0.149 4.704 4.556 -0.001 0.000 0.228 122 H C -1.802 173.637 175.328 0.186 0.000 1.423 122 H CA -1.419 54.720 56.048 0.152 0.000 1.386 122 H CB 0.906 30.784 29.762 0.193 0.000 1.641 122 H HN 0.130 nan 8.280 nan 0.000 0.508 123 P HA -0.197 nan 4.420 nan 0.000 0.218 123 P C 0.409 177.799 177.300 0.150 0.000 1.154 123 P CA 1.453 64.639 63.100 0.143 0.000 0.872 123 P CB 0.499 32.248 31.700 0.081 0.000 0.790 124 D N -1.331 119.140 120.400 0.117 0.000 2.525 124 D HA 0.197 4.837 4.640 -0.001 0.000 0.229 124 D C 1.474 177.774 176.300 0.001 0.000 1.202 124 D CA 0.087 54.122 54.000 0.059 0.000 0.828 124 D CB -0.233 40.582 40.800 0.025 0.000 1.008 124 D HN 0.230 nan 8.370 nan 0.000 0.493 125 G N -0.484 108.338 108.800 0.036 0.000 3.337 125 G HA2 0.095 4.054 3.960 -0.001 0.000 0.246 125 G HA3 0.095 4.054 3.960 -0.001 0.000 0.246 125 G C 0.326 174.857 174.900 -0.615 0.000 1.131 125 G CA -0.218 44.732 45.100 -0.249 0.000 0.773 125 G HN 0.089 nan 8.290 nan 0.000 0.544 126 F N 0.534 120.338 119.950 -0.243 0.000 2.815 126 F HA 0.363 4.889 4.527 -0.002 0.000 0.335 126 F C 0.134 175.496 175.800 -0.730 0.000 1.179 126 F CA -1.023 56.710 58.000 -0.445 0.000 1.204 126 F CB 0.496 39.472 39.000 -0.041 0.000 1.050 126 F HN -0.114 nan 8.300 nan 0.000 0.510 127 N N 1.390 119.762 118.700 -0.548 0.000 2.419 127 N HA 0.282 5.021 4.740 -0.001 0.000 0.264 127 N C -1.120 174.053 175.510 -0.562 0.000 1.031 127 N CA 0.099 52.932 53.050 -0.361 0.000 0.951 127 N CB 0.677 39.073 38.487 -0.151 0.000 1.101 127 N HN 0.034 nan 8.380 nan 0.000 0.488 128 F N 2.239 122.240 119.950 0.085 0.000 2.403 128 F HA 0.554 5.080 4.527 -0.002 0.000 0.355 128 F C 0.935 176.764 175.800 0.049 0.000 1.119 128 F CA -0.638 57.397 58.000 0.057 0.000 1.007 128 F CB 1.342 40.380 39.000 0.063 0.000 1.194 128 F HN 0.163 nan 8.300 nan 0.000 0.443 129 R N 0.000 120.618 120.500 0.197 0.000 2.786 129 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 129 R CA 0.000 56.172 56.100 0.119 0.000 0.921 129 R CB 0.000 30.355 30.300 0.092 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535