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 2hr3_1_D DATA FIRST_RESID 2 DATA SEQUENCE PTNQDLQLAA HLRSQVTTLT RRLRREAQAD PVQFSQLVVL GAIDRLGGDV DATA SEQUENCE TPSELAAAER XRSSNLAALL RELERGGLIV RHADPXXXXR TRVSLSSEGR DATA SEQUENCE RNLYGNRAKR EEWLVRAXHA CLDESERALL AAAGPLLTRL AQFE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 3 T N -1.135 113.406 114.554 -0.022 0.000 2.899 3 T HA 0.164 4.514 4.350 -0.000 0.000 0.295 3 T C 1.230 175.914 174.700 -0.027 0.000 1.033 3 T CA -0.127 61.960 62.100 -0.021 0.000 1.084 3 T CB 1.280 70.137 68.868 -0.018 0.000 0.979 3 T HN 0.374 nan 8.240 nan 0.000 0.532 4 N N 1.245 119.930 118.700 -0.024 0.000 2.061 4 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 4 N C 1.914 177.401 175.510 -0.038 0.000 1.030 4 N CA 1.907 54.939 53.050 -0.029 0.000 0.856 4 N CB -0.398 38.077 38.487 -0.020 0.000 1.023 4 N HN 0.739 nan 8.380 nan 0.000 0.424 5 Q N -0.464 119.319 119.800 -0.028 0.000 2.135 5 Q HA -0.147 4.192 4.340 -0.000 0.000 0.204 5 Q C 1.219 177.192 176.000 -0.044 0.000 0.981 5 Q CA 1.384 57.170 55.803 -0.028 0.000 0.856 5 Q CB -0.166 28.564 28.738 -0.012 0.000 0.902 5 Q HN 0.554 nan 8.270 nan 0.000 0.425 6 D N 0.701 121.075 120.400 -0.042 0.000 2.092 6 D HA -0.163 4.476 4.640 -0.000 0.000 0.193 6 D C 2.089 178.347 176.300 -0.070 0.000 0.994 6 D CA 0.984 54.954 54.000 -0.050 0.000 0.828 6 D CB -0.271 40.503 40.800 -0.043 0.000 0.963 6 D HN 0.214 nan 8.370 nan 0.000 0.450 7 L N 0.592 121.773 121.223 -0.071 0.000 1.997 7 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 7 L C 2.666 179.446 176.870 -0.150 0.000 1.074 7 L CA 1.468 56.254 54.840 -0.089 0.000 0.763 7 L CB -0.572 41.444 42.059 -0.072 0.000 0.890 7 L HN 0.051 nan 8.230 nan 0.000 0.434 8 Q N -0.362 119.330 119.800 -0.179 0.000 2.124 8 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 8 Q C 2.624 178.348 176.000 -0.460 0.000 0.977 8 Q CA 2.031 57.617 55.803 -0.362 0.000 0.850 8 Q CB -0.358 28.246 28.738 -0.224 0.000 0.901 8 Q HN 0.634 nan 8.270 nan 0.000 0.429 9 L N -0.108 121.004 121.223 -0.185 0.000 2.056 9 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 9 L C 2.501 179.325 176.870 -0.077 0.000 1.078 9 L CA 2.177 56.970 54.840 -0.079 0.000 0.749 9 L CB -2.076 39.969 42.059 -0.024 0.000 0.901 9 L HN 0.380 nan 8.230 nan 0.000 0.433 10 A N -0.518 122.246 122.820 -0.093 0.000 1.877 10 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 10 A C 2.835 180.377 177.584 -0.071 0.000 1.186 10 A CA 2.575 54.570 52.037 -0.070 0.000 0.620 10 A CB -1.065 17.894 19.000 -0.068 0.000 0.822 10 A HN 1.336 nan 8.150 nan 0.000 0.443 11 A N -0.401 122.341 122.820 -0.130 0.000 1.859 11 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 11 A C 1.942 179.503 177.584 -0.039 0.000 1.198 11 A CA 1.964 53.928 52.037 -0.122 0.000 0.629 11 A CB -1.227 17.645 19.000 -0.213 0.000 0.830 11 A HN 0.767 nan 8.150 nan 0.000 0.446 12 H N -1.621 117.442 119.070 -0.012 0.000 2.321 12 H HA -0.109 4.446 4.556 -0.000 0.000 0.300 12 H C 2.064 177.387 175.328 -0.009 0.000 1.087 12 H CA 1.215 57.257 56.048 -0.010 0.000 1.319 12 H CB -0.119 29.638 29.762 -0.010 0.000 1.379 12 H HN 0.397 nan 8.280 nan 0.000 0.501 13 L N 1.224 122.514 121.223 0.111 0.000 2.046 13 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 13 L C 2.497 179.388 176.870 0.036 0.000 1.077 13 L CA 1.457 56.331 54.840 0.057 0.000 0.747 13 L CB -0.489 41.587 42.059 0.028 0.000 0.896 13 L HN 0.104 nan 8.230 nan 0.000 0.432 14 R N -1.215 119.300 120.500 0.024 0.000 2.083 14 R HA -0.192 4.147 4.340 -0.000 0.000 0.237 14 R C 2.456 178.768 176.300 0.020 0.000 1.137 14 R CA 1.831 57.939 56.100 0.014 0.000 0.951 14 R CB -0.537 29.765 30.300 0.003 0.000 0.851 14 R HN 0.487 nan 8.270 nan 0.000 0.434 15 S N -0.159 115.562 115.700 0.036 0.000 2.406 15 S HA -0.131 4.338 4.470 -0.000 0.000 0.228 15 S C 1.827 176.442 174.600 0.026 0.000 1.020 15 S CA 1.169 59.388 58.200 0.032 0.000 0.965 15 S CB 0.009 63.241 63.200 0.054 0.000 0.798 15 S HN 0.484 nan 8.310 nan 0.000 0.488 16 Q N 0.459 120.280 119.800 0.035 0.000 2.079 16 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 16 Q C 2.414 178.427 176.000 0.022 0.000 0.974 16 Q CA 1.816 57.634 55.803 0.025 0.000 0.840 16 Q CB -0.366 28.389 28.738 0.027 0.000 0.898 16 Q HN 0.690 nan 8.270 nan 0.000 0.430 17 V N -2.789 117.137 119.914 0.021 0.000 2.407 17 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 17 V C 1.995 178.095 176.094 0.010 0.000 1.041 17 V CA 1.850 64.162 62.300 0.020 0.000 1.040 17 V CB -0.971 30.865 31.823 0.021 0.000 0.671 17 V HN 0.182 nan 8.190 nan 0.000 0.455 18 T N 1.075 115.629 114.554 0.001 0.000 2.684 18 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 18 T C 1.950 176.632 174.700 -0.030 0.000 1.036 18 T CA 2.646 64.734 62.100 -0.019 0.000 1.148 18 T CB -0.628 68.230 68.868 -0.017 0.000 0.863 18 T HN 0.704 nan 8.240 nan 0.000 0.436 19 T N 2.156 116.701 114.554 -0.016 0.000 2.746 19 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 19 T C 1.825 176.514 174.700 -0.019 0.000 1.039 19 T CA 0.880 62.968 62.100 -0.021 0.000 1.142 19 T CB -0.383 68.482 68.868 -0.006 0.000 0.866 19 T HN 0.114 nan 8.240 nan 0.000 0.444 20 L N 0.886 122.113 121.223 0.007 0.000 2.109 20 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 20 L C 2.466 179.340 176.870 0.008 0.000 1.086 20 L CA 1.698 56.558 54.840 0.033 0.000 0.760 20 L CB -1.102 41.001 42.059 0.073 0.000 0.910 20 L HN 0.135 nan 8.230 nan 0.000 0.437 21 T N -0.396 114.154 114.554 -0.008 0.000 2.867 21 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 21 T C 1.983 176.629 174.700 -0.090 0.000 1.057 21 T CA 1.466 63.553 62.100 -0.023 0.000 1.136 21 T CB -0.202 68.655 68.868 -0.018 0.000 0.874 21 T HN 0.356 nan 8.240 nan 0.000 0.466 22 R N 0.727 121.155 120.500 -0.120 0.000 2.075 22 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 22 R C 2.517 178.716 176.300 -0.168 0.000 1.126 22 R CA 1.350 57.351 56.100 -0.164 0.000 0.963 22 R CB -0.090 30.128 30.300 -0.137 0.000 0.858 22 R HN 0.098 nan 8.270 nan 0.000 0.435 23 R N 0.822 121.224 120.500 -0.164 0.000 2.075 23 R HA -0.019 4.320 4.340 -0.000 0.000 0.232 23 R C 2.214 178.290 176.300 -0.373 0.000 1.126 23 R CA 1.455 57.394 56.100 -0.269 0.000 0.963 23 R CB -0.674 29.471 30.300 -0.258 0.000 0.858 23 R HN 0.297 nan 8.270 nan 0.000 0.435 24 L N 0.162 121.243 121.223 -0.237 0.000 2.012 24 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 24 L C 2.795 179.601 176.870 -0.108 0.000 1.073 24 L CA 1.882 56.632 54.840 -0.150 0.000 0.748 24 L CB -0.554 41.515 42.059 0.018 0.000 0.891 24 L HN 0.287 nan 8.230 nan 0.000 0.431 25 R N 0.388 120.842 120.500 -0.077 0.000 2.113 25 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 25 R C 2.446 178.706 176.300 -0.066 0.000 1.142 25 R CA 1.872 57.951 56.100 -0.034 0.000 0.953 25 R CB -0.096 30.102 30.300 -0.171 0.000 0.860 25 R HN 0.407 nan 8.270 nan 0.000 0.438 26 R N -0.277 120.136 120.500 -0.145 0.000 2.119 26 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 26 R C 1.879 178.077 176.300 -0.169 0.000 1.088 26 R CA 0.631 56.646 56.100 -0.142 0.000 0.984 26 R CB -0.178 30.027 30.300 -0.158 0.000 0.884 26 R HN 0.228 nan 8.270 nan 0.000 0.447 27 E N 1.454 121.491 120.200 -0.272 0.000 2.265 27 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 27 E C 1.341 177.876 176.600 -0.109 0.000 0.996 27 E CA 0.932 57.157 56.400 -0.293 0.000 0.832 27 E CB 0.017 29.381 29.700 -0.560 0.000 0.756 27 E HN 0.311 nan 8.360 nan 0.000 0.491 28 A N 0.547 123.331 122.820 -0.060 0.000 2.310 28 A HA 0.193 4.513 4.320 -0.000 0.000 0.230 28 A C 1.255 178.840 177.584 0.003 0.000 1.294 28 A CA 0.995 53.032 52.037 0.001 0.000 0.898 28 A CB -0.937 18.082 19.000 0.032 0.000 0.917 28 A HN 0.227 nan 8.150 nan 0.000 0.491 29 Q N -2.059 117.730 119.800 -0.019 0.000 2.435 29 Q HA -0.008 4.332 4.340 -0.000 0.000 0.286 29 Q C 0.398 176.401 176.000 0.004 0.000 1.229 29 Q CA 1.742 57.538 55.803 -0.011 0.000 0.884 29 Q CB -2.836 25.902 28.738 -0.001 0.000 1.245 29 Q HN 2.396 nan 8.270 nan 0.000 0.488 30 A N 0.802 123.630 122.820 0.012 0.000 2.340 30 A HA 0.730 5.050 4.320 -0.000 0.000 0.331 30 A C 0.159 177.758 177.584 0.025 0.000 1.140 30 A CA -0.054 52.006 52.037 0.040 0.000 0.801 30 A CB 0.862 19.922 19.000 0.100 0.000 1.234 30 A HN 0.894 nan 8.150 nan 0.000 0.469 31 D N 1.546 121.964 120.400 0.031 0.000 2.506 31 D HA 0.374 5.014 4.640 -0.000 0.000 0.272 31 D C -2.187 174.143 176.300 0.051 0.000 1.214 31 D CA -1.415 52.597 54.000 0.019 0.000 1.067 31 D CB 0.096 40.902 40.800 0.011 0.000 1.117 31 D HN 0.148 nan 8.370 nan 0.000 0.578 32 P HA 0.009 nan 4.420 nan 0.000 0.221 32 P C 1.750 179.109 177.300 0.099 0.000 1.155 32 P CA 0.324 63.454 63.100 0.050 0.000 0.812 32 P CB 0.223 31.917 31.700 -0.010 0.000 0.801 33 V N 0.044 119.994 119.914 0.059 0.000 2.282 33 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 33 V C 3.006 179.137 176.094 0.061 0.000 1.057 33 V CA 2.892 65.223 62.300 0.052 0.000 1.032 33 V CB -1.960 29.880 31.823 0.028 0.000 0.645 33 V HN 0.178 nan 8.190 nan 0.000 0.447 34 Q N -1.503 118.335 119.800 0.064 0.000 2.369 34 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 34 Q C 1.908 177.945 176.000 0.062 0.000 0.963 34 Q CA 1.717 57.548 55.803 0.047 0.000 0.894 34 Q CB -0.988 27.772 28.738 0.037 0.000 0.965 34 Q HN 0.727 nan 8.270 nan 0.000 0.475 35 F N 1.630 121.569 119.950 -0.019 0.000 2.146 35 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 35 F C 2.794 178.584 175.800 -0.017 0.000 1.096 35 F CA 2.118 60.106 58.000 -0.020 0.000 1.275 35 F CB -0.220 38.767 39.000 -0.023 0.000 1.008 35 F HN 0.375 nan 8.300 nan 0.000 0.480 36 S N 0.178 115.952 115.700 0.123 0.000 2.359 36 S HA -0.328 4.141 4.470 -0.000 0.000 0.223 36 S C 1.907 176.467 174.600 -0.067 0.000 1.039 36 S CA 1.619 59.846 58.200 0.044 0.000 1.042 36 S CB -1.120 62.117 63.200 0.062 0.000 0.915 36 S HN 0.653 nan 8.310 nan 0.000 0.439 37 Q N 0.760 120.524 119.800 -0.060 0.000 2.045 37 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 37 Q C 2.363 178.280 176.000 -0.139 0.000 0.991 37 Q CA 1.616 57.372 55.803 -0.079 0.000 0.851 37 Q CB -0.641 28.066 28.738 -0.052 0.000 0.911 37 Q HN 0.536 nan 8.270 nan 0.000 0.418 38 L N 1.246 122.343 121.223 -0.210 0.000 2.079 38 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 38 L C 2.395 179.048 176.870 -0.362 0.000 1.081 38 L CA 1.453 56.118 54.840 -0.292 0.000 0.752 38 L CB -0.415 41.428 42.059 -0.360 0.000 0.896 38 L HN 0.270 nan 8.230 nan 0.000 0.433 39 V N -3.814 115.837 119.914 -0.438 0.000 2.453 39 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 39 V C 2.187 178.184 176.094 -0.162 0.000 1.048 39 V CA 1.730 63.840 62.300 -0.317 0.000 1.049 39 V CB -0.818 30.858 31.823 -0.246 0.000 0.672 39 V HN 0.197 nan 8.190 nan 0.000 0.457 40 V N 0.085 119.926 119.914 -0.123 0.000 2.287 40 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 40 V C 2.698 178.748 176.094 -0.073 0.000 1.053 40 V CA 2.289 64.544 62.300 -0.075 0.000 1.027 40 V CB -0.860 30.929 31.823 -0.056 0.000 0.646 40 V HN 0.498 nan 8.190 nan 0.000 0.447 41 L N 1.142 122.313 121.223 -0.087 0.000 2.043 41 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 41 L C 2.488 179.316 176.870 -0.070 0.000 1.075 41 L CA 2.443 57.241 54.840 -0.069 0.000 0.752 41 L CB -1.535 40.478 42.059 -0.077 0.000 0.891 41 L HN 0.378 nan 8.230 nan 0.000 0.432 42 G N -2.041 106.694 108.800 -0.109 0.000 2.421 42 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 42 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 42 G C 1.672 176.532 174.900 -0.067 0.000 1.143 42 G CA 0.705 45.740 45.100 -0.108 0.000 0.784 42 G HN 0.529 nan 8.290 nan 0.000 0.541 43 A N 1.029 123.814 122.820 -0.060 0.000 1.858 43 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 43 A C 2.369 179.941 177.584 -0.020 0.000 1.190 43 A CA 1.357 53.374 52.037 -0.034 0.000 0.617 43 A CB -0.418 18.563 19.000 -0.032 0.000 0.827 43 A HN 0.348 nan 8.150 nan 0.000 0.443 44 I N -0.213 120.345 120.570 -0.021 0.000 2.127 44 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 44 I C 2.337 178.459 176.117 0.008 0.000 1.075 44 I CA 2.047 63.343 61.300 -0.006 0.000 1.334 44 I CB -0.461 37.534 38.000 -0.007 0.000 1.040 44 I HN 0.515 nan 8.210 nan 0.000 0.405 45 D N 0.653 121.062 120.400 0.014 0.000 2.133 45 D HA -0.286 4.354 4.640 -0.000 0.000 0.195 45 D C 2.317 178.638 176.300 0.036 0.000 0.997 45 D CA 1.542 55.570 54.000 0.047 0.000 0.840 45 D CB -0.055 40.782 40.800 0.063 0.000 0.947 45 D HN 0.118 nan 8.370 nan 0.000 0.452 46 R N -0.243 120.263 120.500 0.010 0.000 2.075 46 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 46 R C 2.112 178.420 176.300 0.013 0.000 1.126 46 R CA 1.001 57.106 56.100 0.009 0.000 0.963 46 R CB -0.246 30.051 30.300 -0.006 0.000 0.858 46 R HN 0.288 nan 8.270 nan 0.000 0.435 47 L N -0.296 120.932 121.223 0.009 0.000 2.622 47 L HA 0.137 4.477 4.340 -0.000 0.000 0.233 47 L C 1.302 178.180 176.870 0.013 0.000 1.156 47 L CA 0.722 55.567 54.840 0.009 0.000 0.866 47 L CB 0.143 42.204 42.059 0.004 0.000 0.980 47 L HN 0.711 nan 8.230 nan 0.000 0.448 48 G N -0.926 107.886 108.800 0.020 0.000 2.213 48 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.226 48 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.226 48 G C 0.660 175.573 174.900 0.021 0.000 0.992 48 G CA -0.249 44.864 45.100 0.022 0.000 0.632 48 G HN 0.871 nan 8.290 nan 0.000 0.511 49 G N -0.290 108.521 108.800 0.018 0.000 2.728 49 G HA2 0.336 4.296 3.960 -0.000 0.000 0.294 49 G HA3 0.336 4.296 3.960 -0.000 0.000 0.294 49 G C -0.011 174.897 174.900 0.014 0.000 1.342 49 G CA 1.212 46.322 45.100 0.016 0.000 0.866 49 G HN 1.959 nan 8.290 nan 0.000 0.534 50 D N -1.885 118.524 120.400 0.015 0.000 2.697 50 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 50 D C 0.462 176.771 176.300 0.015 0.000 1.167 50 D CA 1.985 55.996 54.000 0.020 0.000 0.656 50 D CB -1.151 39.663 40.800 0.023 0.000 1.025 50 D HN 1.860 nan 8.370 nan 0.000 0.419 51 V N -1.730 118.190 119.914 0.010 0.000 2.815 51 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 51 V C 0.809 176.907 176.094 0.006 0.000 1.064 51 V CA -0.278 62.026 62.300 0.007 0.000 0.952 51 V CB 1.861 33.686 31.823 0.004 0.000 1.020 51 V HN 0.304 nan 8.190 nan 0.000 0.439 52 T N 0.165 114.723 114.554 0.005 0.000 2.889 52 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 52 T C -1.688 173.012 174.700 0.001 0.000 0.995 52 T CA -1.599 60.504 62.100 0.005 0.000 1.092 52 T CB 1.223 70.094 68.868 0.006 0.000 0.954 52 T HN 0.546 nan 8.240 nan 0.000 0.506 53 P HA -0.277 nan 4.420 nan 0.000 0.219 53 P C 1.984 179.283 177.300 -0.001 0.000 1.158 53 P CA 2.074 65.172 63.100 -0.003 0.000 0.895 53 P CB -0.144 31.555 31.700 -0.002 0.000 0.792 54 S N -0.893 114.807 115.700 0.000 0.000 2.402 54 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 54 S C 2.108 176.708 174.600 0.000 0.000 1.021 54 S CA 1.425 59.625 58.200 0.000 0.000 0.974 54 S CB -0.960 62.241 63.200 0.001 0.000 0.800 54 S HN 0.284 nan 8.310 nan 0.000 0.484 55 E N 0.700 120.900 120.200 0.000 0.000 2.112 55 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 55 E C 2.132 178.731 176.600 -0.001 0.000 0.979 55 E CA 0.552 56.952 56.400 0.000 0.000 0.814 55 E CB -0.272 29.429 29.700 0.001 0.000 0.762 55 E HN 0.569 nan 8.360 nan 0.000 0.460 56 L N 0.706 121.927 121.223 -0.002 0.000 1.956 56 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 56 L C 2.620 179.488 176.870 -0.004 0.000 1.073 56 L CA 1.719 56.557 54.840 -0.004 0.000 0.762 56 L CB -0.596 41.459 42.059 -0.007 0.000 0.889 56 L HN 0.318 nan 8.230 nan 0.000 0.433 57 A N -0.338 122.480 122.820 -0.003 0.000 1.873 57 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 57 A C 2.416 180.000 177.584 -0.000 0.000 1.193 57 A CA 2.326 54.362 52.037 -0.002 0.000 0.629 57 A CB -1.062 17.937 19.000 -0.001 0.000 0.826 57 A HN 0.599 nan 8.150 nan 0.000 0.447 58 A N -0.384 122.436 122.820 -0.000 0.000 1.883 58 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 58 A C 2.510 180.094 177.584 0.000 0.000 1.186 58 A CA 2.423 54.460 52.037 -0.000 0.000 0.624 58 A CB -1.102 17.898 19.000 -0.000 0.000 0.822 58 A HN 1.246 nan 8.150 nan 0.000 0.444 59 A N -1.087 121.733 122.820 -0.001 0.000 2.067 59 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 59 A C 1.650 179.234 177.584 0.001 0.000 1.158 59 A CA 1.449 53.486 52.037 -0.000 0.000 0.661 59 A CB -0.199 18.800 19.000 -0.001 0.000 0.801 59 A HN 0.413 nan 8.150 nan 0.000 0.452 60 E N -0.140 120.060 120.200 0.000 0.000 2.444 60 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 60 E C 0.089 176.692 176.600 0.006 0.000 1.041 60 E CA -0.247 56.154 56.400 0.002 0.000 0.883 60 E CB -0.113 29.586 29.700 -0.002 0.000 1.024 60 E HN 0.497 nan 8.360 nan 0.000 0.470 64 S N -0.005 115.696 115.700 0.001 0.000 2.414 64 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 64 S C 1.673 176.273 174.600 -0.000 0.000 1.022 64 S CA 1.688 59.888 58.200 0.000 0.000 0.958 64 S CB 0.121 63.321 63.200 0.000 0.000 0.797 64 S HN 0.697 nan 8.310 nan 0.000 0.493 65 S N 1.748 117.448 115.700 0.001 0.000 2.383 65 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 65 S C 1.849 176.449 174.600 0.000 0.000 1.030 65 S CA 1.491 59.692 58.200 0.000 0.000 1.002 65 S CB -1.669 61.532 63.200 0.001 0.000 0.829 65 S HN 0.746 nan 8.310 nan 0.000 0.467 66 N N 2.398 121.099 118.700 0.001 0.000 2.083 66 N HA 0.056 4.796 4.740 -0.000 0.000 0.190 66 N C 1.837 177.347 175.510 -0.001 0.000 1.047 66 N CA 1.359 54.410 53.050 0.001 0.000 0.845 66 N CB -1.241 37.248 38.487 0.004 0.000 1.025 66 N HN 0.332 nan 8.380 nan 0.000 0.428 67 L N 0.743 121.965 121.223 -0.002 0.000 2.030 67 L HA -0.226 4.114 4.340 -0.000 0.000 0.222 67 L C 2.763 179.629 176.870 -0.007 0.000 1.082 67 L CA 2.678 57.515 54.840 -0.005 0.000 0.785 67 L CB -1.221 40.835 42.059 -0.005 0.000 0.895 67 L HN 0.579 nan 8.230 nan 0.000 0.439 68 A N -0.513 122.304 122.820 -0.005 0.000 1.870 68 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 68 A C 2.472 180.052 177.584 -0.006 0.000 1.224 68 A CA 3.265 55.299 52.037 -0.005 0.000 0.650 68 A CB -1.598 17.401 19.000 -0.003 0.000 0.836 68 A HN 0.752 nan 8.150 nan 0.000 0.454 69 A N -0.925 121.892 122.820 -0.005 0.000 1.972 69 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 69 A C 2.145 179.725 177.584 -0.007 0.000 1.169 69 A CA 1.548 53.582 52.037 -0.005 0.000 0.635 69 A CB -0.595 18.404 19.000 -0.002 0.000 0.810 69 A HN 0.522 nan 8.150 nan 0.000 0.446 70 L N -0.847 120.371 121.223 -0.008 0.000 2.201 70 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 70 L C 2.275 179.135 176.870 -0.017 0.000 1.105 70 L CA 0.730 55.562 54.840 -0.012 0.000 0.775 70 L CB -0.364 41.687 42.059 -0.014 0.000 0.913 70 L HN 0.393 nan 8.230 nan 0.000 0.440 71 L N -0.965 120.248 121.223 -0.017 0.000 2.162 71 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 71 L C 3.310 180.167 176.870 -0.021 0.000 1.086 71 L CA 0.726 55.554 54.840 -0.021 0.000 0.778 71 L CB -0.906 41.141 42.059 -0.020 0.000 0.928 71 L HN 0.149 nan 8.230 nan 0.000 0.446 72 R N 0.914 121.405 120.500 -0.015 0.000 2.097 72 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 72 R C 1.966 178.258 176.300 -0.013 0.000 1.135 72 R CA 2.141 58.233 56.100 -0.013 0.000 0.934 72 R CB -1.589 28.705 30.300 -0.009 0.000 0.846 72 R HN 0.457 nan 8.270 nan 0.000 0.431 73 E N 0.235 120.428 120.200 -0.012 0.000 2.097 73 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 73 E C 2.208 178.799 176.600 -0.015 0.000 1.000 73 E CA 1.543 57.936 56.400 -0.011 0.000 0.804 73 E CB -0.173 29.521 29.700 -0.010 0.000 0.740 73 E HN 0.566 nan 8.360 nan 0.000 0.454 74 L N 0.049 121.260 121.223 -0.020 0.000 2.131 74 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 74 L C 2.787 179.641 176.870 -0.026 0.000 1.087 74 L CA 1.261 56.087 54.840 -0.024 0.000 0.767 74 L CB -0.411 41.631 42.059 -0.029 0.000 0.917 74 L HN 0.161 nan 8.230 nan 0.000 0.441 75 E N 0.045 120.228 120.200 -0.028 0.000 2.285 75 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 75 E C 2.331 178.914 176.600 -0.027 0.000 0.997 75 E CA 0.930 57.309 56.400 -0.036 0.000 0.845 75 E CB -0.410 29.266 29.700 -0.041 0.000 0.782 75 E HN 0.302 nan 8.360 nan 0.000 0.491 76 R N -0.598 119.890 120.500 -0.020 0.000 2.057 76 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 76 R C 2.943 179.236 176.300 -0.012 0.000 1.136 76 R CA 0.861 56.953 56.100 -0.014 0.000 0.952 76 R CB -1.296 28.998 30.300 -0.010 0.000 0.848 76 R HN 0.627 nan 8.270 nan 0.000 0.430 77 G N -0.827 107.966 108.800 -0.013 0.000 2.499 77 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.221 77 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.221 77 G C 1.227 176.121 174.900 -0.011 0.000 1.109 77 G CA 1.239 46.332 45.100 -0.011 0.000 0.749 77 G HN 0.981 nan 8.290 nan 0.000 0.568 78 G N -0.870 107.921 108.800 -0.016 0.000 2.141 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 78 G C 1.006 175.896 174.900 -0.018 0.000 0.982 78 G CA 0.444 45.534 45.100 -0.017 0.000 0.662 78 G HN 0.494 nan 8.290 nan 0.000 0.527 79 L N 0.047 121.259 121.223 -0.020 0.000 2.446 79 L HA 0.437 4.776 4.340 -0.000 0.000 0.219 79 L C 1.369 178.225 176.870 -0.022 0.000 1.116 79 L CA 0.838 55.668 54.840 -0.016 0.000 0.844 79 L CB -0.003 42.046 42.059 -0.017 0.000 0.970 79 L HN 0.581 nan 8.230 nan 0.000 0.457 80 I N -4.432 116.117 120.570 -0.035 0.000 2.769 80 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 80 I C -0.785 175.286 176.117 -0.078 0.000 1.128 80 I CA -0.963 60.310 61.300 -0.046 0.000 1.031 80 I CB 2.308 40.282 38.000 -0.044 0.000 1.235 80 I HN -0.450 nan 8.210 nan 0.000 0.423 81 V N 4.051 123.905 119.914 -0.101 0.000 2.364 81 V HA 0.708 4.828 4.120 -0.000 0.000 0.272 81 V C 0.636 176.577 176.094 -0.256 0.000 1.036 81 V CA -0.158 62.020 62.300 -0.204 0.000 0.880 81 V CB 1.032 32.751 31.823 -0.172 0.000 0.991 81 V HN 0.930 nan 8.190 nan 0.000 0.460 82 R N 3.703 124.003 120.500 -0.333 0.000 2.310 82 R HA 0.689 5.029 4.340 -0.000 0.000 0.324 82 R C -0.627 175.491 176.300 -0.302 0.000 0.955 82 R CA -0.585 55.381 56.100 -0.224 0.000 0.830 82 R CB 0.780 31.013 30.300 -0.113 0.000 1.154 82 R HN 0.852 nan 8.270 nan 0.000 0.458 83 H N 0.634 119.704 119.070 -0.000 0.000 2.821 83 H HA 0.709 5.265 4.556 -0.000 0.000 0.373 83 H C -0.244 175.084 175.328 -0.000 0.000 1.165 83 H CA -0.701 55.347 56.048 -0.000 0.000 1.154 83 H CB 2.154 31.916 29.762 -0.000 0.000 1.765 83 H HN 0.930 nan 8.280 nan 0.000 0.549 84 A N 1.459 124.370 122.820 0.151 0.000 2.498 84 A HA 0.139 4.459 4.320 -0.000 0.000 0.239 84 A C 0.172 177.790 177.584 0.057 0.000 1.068 84 A CA 0.062 52.142 52.037 0.072 0.000 0.766 84 A CB -0.209 18.817 19.000 0.042 0.000 1.003 84 A HN 0.680 nan 8.150 nan 0.000 0.497 85 D N 1.797 122.220 120.400 0.038 0.000 2.210 85 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 85 D C -1.883 174.425 176.300 0.013 0.000 1.062 85 D CA -1.103 52.913 54.000 0.026 0.000 0.891 85 D CB 0.692 41.506 40.800 0.023 0.000 1.186 85 D HN 0.341 nan 8.370 nan 0.000 0.432 92 T N 0.778 115.344 114.554 0.020 0.000 2.876 92 T HA 0.797 5.147 4.350 -0.000 0.000 0.289 92 T C -0.904 173.810 174.700 0.024 0.000 1.014 92 T CA -0.621 61.496 62.100 0.028 0.000 0.986 92 T CB 1.599 70.480 68.868 0.022 0.000 1.021 92 T HN 0.609 nan 8.240 nan 0.000 0.458 93 R N 1.110 121.632 120.500 0.036 0.000 2.599 93 R HA 0.759 5.099 4.340 -0.000 0.000 0.295 93 R C -1.516 174.792 176.300 0.014 0.000 0.963 93 R CA -0.645 55.473 56.100 0.030 0.000 0.883 93 R CB 1.582 31.909 30.300 0.045 0.000 1.171 93 R HN 0.479 nan 8.270 nan 0.000 0.450 94 V N 2.841 122.755 119.914 0.000 0.000 2.487 94 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 94 V C -0.697 175.390 176.094 -0.012 0.000 1.028 94 V CA -0.254 62.034 62.300 -0.020 0.000 0.860 94 V CB 1.980 33.790 31.823 -0.021 0.000 0.991 94 V HN 0.857 nan 8.190 nan 0.000 0.427 95 S N 4.638 120.325 115.700 -0.021 0.000 2.634 95 S HA 0.695 5.164 4.470 -0.000 0.000 0.296 95 S C -0.560 174.031 174.600 -0.015 0.000 1.104 95 S CA -0.680 57.515 58.200 -0.008 0.000 0.920 95 S CB 1.814 65.017 63.200 0.006 0.000 1.111 95 S HN 0.527 nan 8.310 nan 0.000 0.493 96 L N 2.196 123.419 121.223 0.001 0.000 2.467 96 L HA 0.288 4.628 4.340 -0.000 0.000 0.270 96 L C 1.001 177.870 176.870 -0.002 0.000 1.205 96 L CA -0.265 54.578 54.840 0.005 0.000 0.828 96 L CB 0.509 42.587 42.059 0.032 0.000 1.101 96 L HN 0.802 nan 8.230 nan 0.000 0.479 97 S N 0.124 115.821 115.700 -0.005 0.000 2.707 97 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 97 S C 1.034 175.635 174.600 0.002 0.000 1.179 97 S CA -0.435 57.761 58.200 -0.006 0.000 0.992 97 S CB 1.545 64.737 63.200 -0.013 0.000 1.030 97 S HN 0.579 nan 8.310 nan 0.000 0.554 98 S N 0.838 116.538 115.700 -0.001 0.000 2.370 98 S HA -0.205 4.264 4.470 -0.000 0.000 0.226 98 S C 1.872 176.475 174.600 0.005 0.000 1.033 98 S CA 1.683 59.881 58.200 -0.004 0.000 1.011 98 S CB -0.747 62.450 63.200 -0.006 0.000 0.852 98 S HN 0.931 nan 8.310 nan 0.000 0.457 99 E N 1.609 121.813 120.200 0.006 0.000 2.107 99 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 99 E C 2.241 178.852 176.600 0.019 0.000 0.982 99 E CA 1.016 57.422 56.400 0.011 0.000 0.809 99 E CB -0.790 28.913 29.700 0.006 0.000 0.756 99 E HN 0.427 nan 8.360 nan 0.000 0.459 100 G N 1.428 110.237 108.800 0.015 0.000 2.476 100 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 100 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 100 G C 1.785 176.720 174.900 0.059 0.000 1.164 100 G CA 0.956 46.068 45.100 0.021 0.000 0.768 100 G HN 0.263 nan 8.290 nan 0.000 0.560 101 R N 0.120 120.664 120.500 0.073 0.000 2.081 101 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 101 R C 2.802 179.204 176.300 0.170 0.000 1.131 101 R CA 1.087 57.272 56.100 0.141 0.000 0.960 101 R CB -0.187 30.136 30.300 0.037 0.000 0.856 101 R HN 0.286 nan 8.270 nan 0.000 0.436 102 R N 0.007 120.556 120.500 0.081 0.000 2.092 102 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 102 R C 2.180 178.532 176.300 0.086 0.000 1.119 102 R CA 1.233 57.378 56.100 0.076 0.000 0.970 102 R CB -0.410 29.913 30.300 0.037 0.000 0.864 102 R HN 0.351 nan 8.270 nan 0.000 0.440 103 N N 1.092 119.831 118.700 0.064 0.000 2.039 103 N HA -0.169 4.570 4.740 -0.000 0.000 0.193 103 N C 1.835 177.366 175.510 0.035 0.000 1.044 103 N CA 1.197 54.270 53.050 0.039 0.000 0.847 103 N CB -0.024 38.472 38.487 0.015 0.000 1.030 103 N HN 0.066 nan 8.380 nan 0.000 0.422 104 L N 0.730 121.979 121.223 0.043 0.000 1.989 104 L HA -0.155 4.184 4.340 -0.000 0.000 0.211 104 L C 1.944 178.762 176.870 -0.087 0.000 1.071 104 L CA 1.746 56.560 54.840 -0.043 0.000 0.749 104 L CB -1.161 40.863 42.059 -0.057 0.000 0.890 104 L HN 0.207 nan 8.230 nan 0.000 0.431 105 Y N -0.403 119.893 120.300 -0.006 0.000 2.314 105 Y HA 0.027 4.577 4.550 -0.000 0.000 0.293 105 Y C 2.451 178.358 175.900 0.011 0.000 1.129 105 Y CA 1.195 59.297 58.100 0.004 0.000 1.201 105 Y CB -0.922 37.540 38.460 0.003 0.000 0.999 105 Y HN 0.271 nan 8.280 nan 0.000 0.541 106 G N -0.320 108.562 108.800 0.136 0.000 2.421 106 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 106 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 106 G C 1.682 176.614 174.900 0.054 0.000 1.143 106 G CA 0.831 45.981 45.100 0.083 0.000 0.784 106 G HN 0.323 nan 8.290 nan 0.000 0.541 107 N N 1.144 119.862 118.700 0.030 0.000 2.062 107 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 107 N C 2.346 177.870 175.510 0.023 0.000 1.042 107 N CA 0.903 53.964 53.050 0.017 0.000 0.845 107 N CB -0.283 38.198 38.487 -0.011 0.000 1.024 107 N HN 0.248 nan 8.380 nan 0.000 0.424 108 R N 0.586 121.081 120.500 -0.007 0.000 2.113 108 R HA -0.141 4.199 4.340 -0.000 0.000 0.244 108 R C 2.331 178.659 176.300 0.047 0.000 1.142 108 R CA 1.621 57.721 56.100 0.000 0.000 0.953 108 R CB -0.567 29.693 30.300 -0.066 0.000 0.860 108 R HN 0.301 nan 8.270 nan 0.000 0.438 109 A N 1.525 124.382 122.820 0.061 0.000 1.883 109 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 109 A C 2.030 179.664 177.584 0.083 0.000 1.186 109 A CA 1.423 53.505 52.037 0.075 0.000 0.624 109 A CB -0.364 18.684 19.000 0.080 0.000 0.822 109 A HN 0.200 nan 8.150 nan 0.000 0.444 110 K N -0.663 119.786 120.400 0.081 0.000 2.032 110 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 110 K C 2.358 179.047 176.600 0.148 0.000 1.048 110 K CA 1.750 58.096 56.287 0.099 0.000 0.927 110 K CB -0.243 32.302 32.500 0.074 0.000 0.712 110 K HN 0.446 nan 8.250 nan 0.000 0.441 111 R N 0.770 121.350 120.500 0.133 0.000 2.081 111 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 111 R C 2.249 178.688 176.300 0.233 0.000 1.131 111 R CA 1.550 57.760 56.100 0.184 0.000 0.960 111 R CB -0.187 30.189 30.300 0.126 0.000 0.856 111 R HN 0.320 nan 8.270 nan 0.000 0.436 112 E N 0.370 120.659 120.200 0.149 0.000 2.110 112 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 112 E C 1.861 178.522 176.600 0.102 0.000 0.988 112 E CA 1.137 57.606 56.400 0.115 0.000 0.804 112 E CB 0.090 29.838 29.700 0.080 0.000 0.745 112 E HN 0.297 nan 8.360 nan 0.000 0.458 113 E N 0.062 120.332 120.200 0.115 0.000 2.031 113 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 113 E C 1.438 178.094 176.600 0.093 0.000 0.994 113 E CA 1.237 57.692 56.400 0.091 0.000 0.800 113 E CB -0.270 29.486 29.700 0.092 0.000 0.752 113 E HN 0.331 nan 8.360 nan 0.000 0.447 114 W N 0.764 122.080 121.300 0.027 0.000 2.317 114 W HA -0.265 4.394 4.660 -0.000 0.000 0.318 114 W C 1.975 178.514 176.519 0.033 0.000 1.227 114 W CA 1.609 58.970 57.345 0.027 0.000 1.269 114 W CB -0.591 28.883 29.460 0.022 0.000 1.155 114 W HN 0.176 nan 8.180 nan 0.000 0.484 115 L N 0.188 121.389 121.223 -0.037 0.000 2.083 115 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 115 L C 2.387 179.103 176.870 -0.256 0.000 1.083 115 L CA 1.837 56.529 54.840 -0.246 0.000 0.752 115 L CB -1.350 40.758 42.059 0.082 0.000 0.899 115 L HN -0.018 nan 8.230 nan 0.000 0.433 116 V N -0.449 119.399 119.914 -0.110 0.000 2.490 116 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 116 V C 2.713 178.786 176.094 -0.035 0.000 1.061 116 V CA 1.733 64.020 62.300 -0.022 0.000 1.064 116 V CB -0.497 31.326 31.823 0.001 0.000 0.670 116 V HN 0.463 nan 8.190 nan 0.000 0.461 117 R N -0.312 120.073 120.500 -0.191 0.000 2.073 117 R HA 0.097 4.436 4.340 -0.000 0.000 0.229 117 R C 1.366 177.503 176.300 -0.272 0.000 1.120 117 R CA 0.822 56.806 56.100 -0.194 0.000 0.967 117 R CB -0.302 29.874 30.300 -0.208 0.000 0.862 117 R HN 0.524 nan 8.270 nan 0.000 0.436 121 A N 0.103 122.898 122.820 -0.042 0.000 1.855 121 A HA -0.048 4.271 4.320 -0.000 0.000 0.213 121 A C 1.867 179.415 177.584 -0.060 0.000 1.195 121 A CA 1.720 53.731 52.037 -0.044 0.000 0.610 121 A CB -0.801 18.167 19.000 -0.054 0.000 0.837 121 A HN 0.466 nan 8.150 nan 0.000 0.444 122 C N -0.795 118.452 119.300 -0.088 0.000 2.563 122 C HA 0.507 4.967 4.460 -0.000 0.000 0.268 122 C C 0.589 175.531 174.990 -0.081 0.000 1.365 122 C CA -0.198 58.776 59.018 -0.075 0.000 1.754 122 C CB -1.442 26.250 27.740 -0.079 0.000 1.932 122 C HN 0.412 nan 8.230 nan 0.000 0.536 123 L N 0.940 122.094 121.223 -0.115 0.000 2.409 123 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 123 L C -1.087 175.710 176.870 -0.123 0.000 0.992 123 L CA -0.573 54.198 54.840 -0.115 0.000 0.817 123 L CB 1.831 43.805 42.059 -0.142 0.000 1.350 123 L HN 0.079 nan 8.230 nan 0.000 0.411 124 D N 0.105 120.453 120.400 -0.087 0.000 2.478 124 D HA 0.352 4.992 4.640 -0.000 0.000 0.263 124 D C 0.918 177.174 176.300 -0.074 0.000 1.153 124 D CA 0.037 53.995 54.000 -0.071 0.000 1.038 124 D CB 0.620 41.395 40.800 -0.042 0.000 1.120 124 D HN 0.594 nan 8.370 nan 0.000 0.564 125 E N -0.112 120.058 120.200 -0.049 0.000 2.130 125 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 125 E C 1.934 178.513 176.600 -0.035 0.000 0.998 125 E CA 2.043 58.420 56.400 -0.037 0.000 0.806 125 E CB -1.001 28.690 29.700 -0.015 0.000 0.738 125 E HN 0.394 nan 8.360 nan 0.000 0.459 126 S N -0.079 115.602 115.700 -0.032 0.000 2.353 126 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 126 S C 2.160 176.741 174.600 -0.032 0.000 1.035 126 S CA 1.765 59.949 58.200 -0.027 0.000 1.025 126 S CB -0.250 62.935 63.200 -0.024 0.000 0.902 126 S HN 0.715 nan 8.310 nan 0.000 0.440 127 E N 0.051 120.225 120.200 -0.042 0.000 2.208 127 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 127 E C 2.455 179.024 176.600 -0.051 0.000 0.988 127 E CA 0.614 56.987 56.400 -0.045 0.000 0.828 127 E CB 0.003 29.672 29.700 -0.053 0.000 0.763 127 E HN 0.397 nan 8.360 nan 0.000 0.478 128 R N 0.462 120.922 120.500 -0.066 0.000 2.073 128 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 128 R C 2.412 178.690 176.300 -0.037 0.000 1.120 128 R CA 0.963 57.023 56.100 -0.066 0.000 0.967 128 R CB -0.298 29.945 30.300 -0.095 0.000 0.862 128 R HN 0.092 nan 8.270 nan 0.000 0.436 129 A N 1.814 124.617 122.820 -0.029 0.000 1.873 129 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 129 A C 2.210 179.785 177.584 -0.014 0.000 1.193 129 A CA 1.287 53.315 52.037 -0.016 0.000 0.629 129 A CB -0.805 18.187 19.000 -0.013 0.000 0.826 129 A HN 0.198 nan 8.150 nan 0.000 0.447 130 L N -0.878 120.335 121.223 -0.017 0.000 1.997 130 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 130 L C 2.725 179.588 176.870 -0.011 0.000 1.074 130 L CA 1.828 56.660 54.840 -0.013 0.000 0.763 130 L CB -0.562 41.487 42.059 -0.016 0.000 0.890 130 L HN 0.446 nan 8.230 nan 0.000 0.434 131 L N -0.947 120.266 121.223 -0.016 0.000 2.056 131 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 131 L C 2.837 179.704 176.870 -0.005 0.000 1.078 131 L CA 1.063 55.897 54.840 -0.011 0.000 0.749 131 L CB -0.647 41.401 42.059 -0.018 0.000 0.901 131 L HN 0.261 nan 8.230 nan 0.000 0.433 132 A N 0.102 122.918 122.820 -0.007 0.000 1.948 132 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 132 A C 2.473 180.059 177.584 0.003 0.000 1.177 132 A CA 2.043 54.080 52.037 -0.000 0.000 0.636 132 A CB -0.662 18.337 19.000 -0.001 0.000 0.815 132 A HN 0.447 nan 8.150 nan 0.000 0.449 133 A N -0.641 122.180 122.820 0.000 0.000 1.897 133 A HA 0.304 4.623 4.320 -0.000 0.000 0.215 133 A C 2.455 180.041 177.584 0.004 0.000 1.181 133 A CA 1.744 53.783 52.037 0.002 0.000 0.620 133 A CB -0.826 18.174 19.000 -0.000 0.000 0.821 133 A HN 1.013 nan 8.150 nan 0.000 0.443 134 A N -0.430 122.392 122.820 0.003 0.000 1.929 134 A HA 0.244 4.564 4.320 -0.000 0.000 0.216 134 A C 2.353 179.942 177.584 0.008 0.000 1.176 134 A CA 1.589 53.629 52.037 0.004 0.000 0.628 134 A CB -1.273 17.728 19.000 0.003 0.000 0.816 134 A HN 0.653 nan 8.150 nan 0.000 0.444 135 G N 0.665 109.471 108.800 0.010 0.000 2.491 135 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 135 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 135 G C -0.314 174.596 174.900 0.017 0.000 1.180 135 G CA 1.372 46.481 45.100 0.014 0.000 0.774 135 G HN 0.504 nan 8.290 nan 0.000 0.562 136 P HA 0.004 nan 4.420 nan 0.000 0.223 136 P C 1.780 179.092 177.300 0.019 0.000 1.144 136 P CA 0.559 63.670 63.100 0.018 0.000 0.783 136 P CB -0.063 31.647 31.700 0.017 0.000 0.771 137 L N -1.871 119.360 121.223 0.015 0.000 2.313 137 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 137 L C 2.195 179.074 176.870 0.015 0.000 1.119 137 L CA 0.781 55.629 54.840 0.013 0.000 0.809 137 L CB -0.691 41.371 42.059 0.005 0.000 0.933 137 L HN 0.018 nan 8.230 nan 0.000 0.449 138 L N -0.742 120.492 121.223 0.017 0.000 2.056 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 138 L C 2.580 179.468 176.870 0.029 0.000 1.078 138 L CA 1.314 56.166 54.840 0.020 0.000 0.749 138 L CB -0.848 41.225 42.059 0.022 0.000 0.901 138 L HN 0.215 nan 8.230 nan 0.000 0.433 139 T N -0.839 113.734 114.554 0.030 0.000 2.777 139 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 139 T C 2.027 176.754 174.700 0.045 0.000 1.040 139 T CA 1.262 63.384 62.100 0.035 0.000 1.141 139 T CB -0.133 68.754 68.868 0.031 0.000 0.868 139 T HN 0.200 nan 8.240 nan 0.000 0.444 140 R N 0.551 121.077 120.500 0.044 0.000 2.083 140 R HA -0.004 4.336 4.340 -0.000 0.000 0.237 140 R C 2.338 178.689 176.300 0.084 0.000 1.137 140 R CA 1.232 57.367 56.100 0.059 0.000 0.951 140 R CB -0.535 29.793 30.300 0.046 0.000 0.851 140 R HN 0.341 nan 8.270 nan 0.000 0.434 141 L N 0.023 121.278 121.223 0.055 0.000 2.013 141 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 141 L C 2.643 179.578 176.870 0.109 0.000 1.073 141 L CA 1.520 56.393 54.840 0.056 0.000 0.753 141 L CB -0.669 41.392 42.059 0.004 0.000 0.890 141 L HN 0.350 nan 8.230 nan 0.000 0.432 142 A N -0.570 122.298 122.820 0.080 0.000 1.978 142 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 142 A C 2.087 179.724 177.584 0.088 0.000 1.170 142 A CA 1.651 53.734 52.037 0.077 0.000 0.636 142 A CB -0.405 18.627 19.000 0.054 0.000 0.810 142 A HN 0.591 nan 8.150 nan 0.000 0.448 143 Q N -1.867 117.990 119.800 0.095 0.000 2.319 143 Q HA 0.207 4.547 4.340 -0.000 0.000 0.202 143 Q C -0.262 175.797 176.000 0.098 0.000 0.896 143 Q CA -0.583 55.265 55.803 0.075 0.000 0.942 143 Q CB 0.098 28.870 28.738 0.057 0.000 1.083 143 Q HN 0.627 nan 8.270 nan 0.000 0.510 144 F N 2.150 122.104 119.950 0.007 0.000 2.543 144 F HA 0.098 4.625 4.527 -0.000 0.000 0.375 144 F C 0.149 175.952 175.800 0.005 0.000 1.075 144 F CA 0.480 58.483 58.000 0.005 0.000 1.225 144 F CB 0.391 39.394 39.000 0.005 0.000 1.099 144 F HN -0.096 nan 8.300 nan 0.000 0.561 145 E N 0.000 119.700 120.200 -0.834 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 145 E CA 0.000 56.005 56.400 -0.658 0.000 0.976 145 E CB 0.000 29.538 29.700 -0.269 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440