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 3ehw_1_X DATA FIRST_RESID 25 DATA SEQUENCE QLRFARLSEH ATAPTRGSAR AAGYDLYSAY DYTIPPMEKA VVKTDIQIAL DATA SEQUENCE PSGCYGRVAP RSGLAAKHFI DVGAGVIDED YRGNVGVVLF NFGKEKFEVK DATA SEQUENCE KGDRIAQLIC ERIFYPEIEE VQALDDTERG SGGFGSTGKN 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.029 176.000 0.048 0.000 1.003 25 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 25 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 26 L N 4.737 125.987 121.223 0.045 0.000 2.255 26 L HA 0.561 4.908 4.340 0.012 0.000 0.289 26 L C -0.666 176.235 176.870 0.053 0.000 1.046 26 L CA -0.336 54.523 54.840 0.033 0.000 0.816 26 L CB 0.581 42.625 42.059 -0.024 0.000 1.197 26 L HN 0.634 nan 8.230 nan 0.000 0.427 27 R N 5.058 125.595 120.500 0.063 0.000 2.368 27 R HA 0.531 4.878 4.340 0.012 0.000 0.302 27 R C -1.002 175.380 176.300 0.137 0.000 1.002 27 R CA -0.349 55.785 56.100 0.057 0.000 0.929 27 R CB 1.577 31.878 30.300 0.002 0.000 1.073 27 R HN 0.494 nan 8.270 nan 0.000 0.464 28 F N -0.575 119.342 119.950 -0.056 0.000 2.626 28 F HA 0.835 5.369 4.527 0.012 0.000 0.311 28 F C -1.524 174.251 175.800 -0.041 0.000 1.088 28 F CA -1.183 56.789 58.000 -0.047 0.000 0.949 28 F CB 1.682 40.646 39.000 -0.059 0.000 1.322 28 F HN 0.503 nan 8.300 nan 0.000 0.461 29 A N 2.587 125.383 122.820 -0.040 0.000 2.414 29 A HA 0.752 5.079 4.320 0.012 0.000 0.306 29 A C -0.989 176.642 177.584 0.078 0.000 1.054 29 A CA -1.155 50.801 52.037 -0.135 0.000 0.724 29 A CB 1.371 20.312 19.000 -0.098 0.000 1.267 29 A HN 0.871 nan 8.150 nan 0.000 0.418 30 R N 1.669 122.196 120.500 0.045 0.000 2.340 30 R HA 0.331 4.678 4.340 0.012 0.000 0.300 30 R C 0.056 176.381 176.300 0.042 0.000 1.069 30 R CA -0.279 55.880 56.100 0.097 0.000 0.984 30 R CB 0.650 30.999 30.300 0.083 0.000 1.003 30 R HN 0.711 nan 8.270 nan 0.000 0.459 31 L N 1.026 122.286 121.223 0.062 0.000 2.567 31 L HA 0.076 4.424 4.340 0.012 0.000 0.225 31 L C 0.638 177.538 176.870 0.050 0.000 1.119 31 L CA 0.213 55.084 54.840 0.052 0.000 0.871 31 L CB -0.059 42.045 42.059 0.075 0.000 1.036 31 L HN 0.707 nan 8.230 nan 0.000 0.459 32 S N -2.807 112.914 115.700 0.034 0.000 2.672 32 S HA 0.276 4.753 4.470 0.012 0.000 0.271 32 S C 0.228 174.764 174.600 -0.107 0.000 1.171 32 S CA -0.808 57.380 58.200 -0.019 0.000 0.817 32 S CB 1.241 64.480 63.200 0.065 0.000 1.150 32 S HN -0.061 nan 8.310 nan 0.000 0.478 33 E N 0.359 120.400 120.200 -0.266 0.000 2.427 33 E HA -0.014 4.343 4.350 0.012 0.000 0.196 33 E C 0.911 177.334 176.600 -0.295 0.000 1.028 33 E CA 0.676 56.907 56.400 -0.283 0.000 0.864 33 E CB -0.323 29.190 29.700 -0.311 0.000 0.813 33 E HN 0.625 nan 8.360 nan 0.000 0.514 34 H N 0.118 119.137 119.070 -0.085 0.000 2.548 34 H HA 0.245 4.809 4.556 0.012 0.000 0.268 34 H C 0.859 176.090 175.328 -0.162 0.000 0.975 34 H CA 0.408 56.353 56.048 -0.172 0.000 1.195 34 H CB 0.041 29.584 29.762 -0.364 0.000 1.397 34 H HN 0.006 nan 8.280 nan 0.000 0.572 35 A N 1.374 124.184 122.820 -0.016 0.000 2.386 35 A HA 0.368 4.695 4.320 0.012 0.000 0.248 35 A C 0.205 177.753 177.584 -0.060 0.000 1.082 35 A CA 0.020 52.051 52.037 -0.009 0.000 0.789 35 A CB 0.287 19.314 19.000 0.044 0.000 1.025 35 A HN 0.186 nan 8.150 nan 0.000 0.490 36 T N 1.472 115.948 114.554 -0.129 0.000 2.824 36 T HA 0.574 4.932 4.350 0.012 0.000 0.282 36 T C 0.215 174.714 174.700 -0.335 0.000 0.993 36 T CA 0.296 62.196 62.100 -0.334 0.000 0.967 36 T CB 1.474 69.867 68.868 -0.791 0.000 0.960 36 T HN 1.195 nan 8.240 nan 0.000 0.441 37 A N 5.071 127.739 122.820 -0.254 0.000 2.561 37 A HA 0.362 4.689 4.320 0.012 0.000 0.251 37 A C -2.198 175.184 177.584 -0.337 0.000 1.062 37 A CA -0.642 51.198 52.037 -0.329 0.000 0.761 37 A CB -0.703 18.293 19.000 -0.006 0.000 0.986 37 A HN 0.487 nan 8.150 nan 0.000 0.510 38 P HA 0.198 nan 4.420 nan 0.000 0.267 38 P C 0.130 177.524 177.300 0.156 0.000 1.200 38 P CA 0.463 63.548 63.100 -0.025 0.000 0.772 38 P CB 0.645 32.205 31.700 -0.234 0.000 0.855 39 T N -0.091 114.695 114.554 0.386 0.000 2.896 39 T HA 0.533 4.890 4.350 0.012 0.000 0.297 39 T C -0.429 174.411 174.700 0.233 0.000 1.108 39 T CA -1.207 61.111 62.100 0.363 0.000 1.004 39 T CB 1.480 70.512 68.868 0.274 0.000 1.159 39 T HN 0.140 nan 8.240 nan 0.000 0.499 40 R N 0.213 120.745 120.500 0.054 0.000 2.297 40 R HA 0.478 4.825 4.340 0.012 0.000 0.308 40 R C 1.532 177.790 176.300 -0.070 0.000 1.029 40 R CA -0.280 55.719 56.100 -0.168 0.000 0.929 40 R CB 1.060 31.160 30.300 -0.333 0.000 1.046 40 R HN 0.989 nan 8.270 nan 0.000 0.461 41 G N 1.042 109.792 108.800 -0.082 0.000 2.448 41 G HA2 -0.155 3.812 3.960 0.012 0.000 0.218 41 G HA3 -0.155 3.812 3.960 0.012 0.000 0.218 41 G C 0.250 175.121 174.900 -0.048 0.000 1.135 41 G CA 0.654 45.723 45.100 -0.052 0.000 0.784 41 G HN 0.612 nan 8.290 nan 0.000 0.543 42 S N -2.634 113.024 115.700 -0.069 0.000 2.607 42 S HA 0.668 5.145 4.470 0.012 0.000 0.273 42 S C 0.949 175.507 174.600 -0.071 0.000 1.148 42 S CA 0.226 58.392 58.200 -0.057 0.000 0.833 42 S CB 1.391 64.560 63.200 -0.050 0.000 1.130 42 S HN 0.571 nan 8.310 nan 0.000 0.470 43 A N 1.145 123.935 122.820 -0.051 0.000 1.892 43 A HA -0.047 4.280 4.320 0.012 0.000 0.218 43 A C 1.688 179.232 177.584 -0.066 0.000 1.188 43 A CA 1.238 53.245 52.037 -0.049 0.000 0.631 43 A CB -0.554 18.428 19.000 -0.031 0.000 0.822 43 A HN 0.650 nan 8.150 nan 0.000 0.447 44 R N -0.559 119.902 120.500 -0.065 0.000 2.696 44 R HA 0.432 4.779 4.340 0.012 0.000 0.355 44 R C 0.113 176.360 176.300 -0.090 0.000 1.138 44 R CA 0.325 56.382 56.100 -0.072 0.000 1.059 44 R CB -0.876 29.393 30.300 -0.051 0.000 1.380 44 R HN 0.431 nan 8.270 nan 0.000 0.578 45 A N 0.540 123.291 122.820 -0.115 0.000 2.540 45 A HA 0.324 4.652 4.320 0.012 0.000 0.239 45 A C 1.486 178.981 177.584 -0.148 0.000 1.061 45 A CA 0.609 52.569 52.037 -0.128 0.000 0.758 45 A CB 0.431 19.341 19.000 -0.149 0.000 0.991 45 A HN 0.431 nan 8.150 nan 0.000 0.502 46 A N 2.681 125.432 122.820 -0.115 0.000 2.015 46 A HA 0.340 4.667 4.320 0.012 0.000 0.219 46 A C 1.285 178.794 177.584 -0.124 0.000 1.163 46 A CA 1.622 53.595 52.037 -0.106 0.000 0.646 46 A CB -0.490 18.461 19.000 -0.083 0.000 0.806 46 A HN 1.573 nan 8.150 nan 0.000 0.448 47 G N -2.756 105.960 108.800 -0.140 0.000 2.498 47 G HA2 0.523 4.491 3.960 0.012 0.000 0.312 47 G HA3 0.523 4.491 3.960 0.012 0.000 0.312 47 G C -1.254 173.536 174.900 -0.184 0.000 1.230 47 G CA -0.622 44.409 45.100 -0.115 0.000 0.968 47 G HN 0.119 nan 8.290 nan 0.000 0.481 48 Y N 0.793 121.063 120.300 -0.050 0.000 2.327 48 Y HA 0.216 4.773 4.550 0.012 0.000 0.336 48 Y C 0.232 176.095 175.900 -0.061 0.000 1.035 48 Y CA -0.451 57.621 58.100 -0.046 0.000 1.165 48 Y CB 1.272 39.704 38.460 -0.047 0.000 1.181 48 Y HN 0.336 nan 8.280 nan 0.000 0.494 49 D N 4.091 124.531 120.400 0.065 0.000 2.425 49 D HA 0.158 4.805 4.640 0.012 0.000 0.247 49 D C -0.479 175.781 176.300 -0.066 0.000 1.147 49 D CA 0.337 54.295 54.000 -0.069 0.000 0.879 49 D CB 0.779 41.466 40.800 -0.188 0.000 1.179 49 D HN 0.398 nan 8.370 nan 0.000 0.456 50 L N 2.611 123.778 121.223 -0.093 0.000 2.309 50 L HA 0.354 4.701 4.340 0.012 0.000 0.282 50 L C -0.433 176.396 176.870 -0.069 0.000 1.036 50 L CA -0.869 53.967 54.840 -0.008 0.000 0.806 50 L CB 0.696 42.759 42.059 0.007 0.000 1.220 50 L HN 0.299 nan 8.230 nan 0.000 0.429 51 Y N 0.983 121.277 120.300 -0.010 0.000 2.341 51 Y HA 0.229 4.787 4.550 0.012 0.000 0.337 51 Y C 0.732 176.645 175.900 0.022 0.000 1.014 51 Y CA -0.368 57.736 58.100 0.007 0.000 1.111 51 Y CB 2.040 40.496 38.460 -0.008 0.000 1.194 51 Y HN 0.521 nan 8.280 nan 0.000 0.462 52 S N 1.698 117.507 115.700 0.181 0.000 2.549 52 S HA 0.236 4.713 4.470 0.012 0.000 0.286 52 S C 0.953 175.619 174.600 0.110 0.000 1.314 52 S CA 0.091 58.396 58.200 0.176 0.000 1.062 52 S CB 0.551 63.882 63.200 0.218 0.000 0.865 52 S HN 0.867 nan 8.310 nan 0.000 0.498 53 A N 4.342 127.181 122.820 0.032 0.000 2.195 53 A HA 0.370 4.698 4.320 0.012 0.000 0.210 53 A C -0.269 176.846 177.584 -0.781 0.000 1.165 53 A CA 0.371 52.204 52.037 -0.340 0.000 0.806 53 A CB -0.042 18.696 19.000 -0.436 0.000 0.847 53 A HN 0.806 nan 8.150 nan 0.000 0.482 54 Y N -1.074 119.284 120.300 0.097 0.000 2.644 54 Y HA 0.436 4.993 4.550 0.012 0.000 0.338 54 Y C -0.983 174.832 175.900 -0.143 0.000 1.119 54 Y CA -1.883 56.141 58.100 -0.127 0.000 1.060 54 Y CB 0.877 39.139 38.460 -0.329 0.000 1.294 54 Y HN -0.028 nan 8.280 nan 0.000 0.472 55 D N 0.927 121.263 120.400 -0.106 0.000 2.304 55 D HA 0.273 4.920 4.640 0.012 0.000 0.250 55 D C -1.210 174.868 176.300 -0.371 0.000 1.107 55 D CA 0.416 54.342 54.000 -0.122 0.000 0.885 55 D CB 0.644 41.386 40.800 -0.098 0.000 1.192 55 D HN 0.372 nan 8.370 nan 0.000 0.436 56 Y N -0.310 120.002 120.300 0.021 0.000 2.492 56 Y HA 0.323 4.880 4.550 0.013 0.000 0.346 56 Y C 0.215 176.109 175.900 -0.010 0.000 0.997 56 Y CA -0.866 57.245 58.100 0.019 0.000 1.025 56 Y CB 2.250 40.741 38.460 0.051 0.000 1.263 56 Y HN 0.023 nan 8.280 nan 0.000 0.454 57 T N 4.606 119.244 114.554 0.140 0.000 2.791 57 T HA 0.558 4.916 4.350 0.012 0.000 0.288 57 T C -0.481 174.285 174.700 0.110 0.000 0.999 57 T CA -0.489 61.658 62.100 0.078 0.000 0.952 57 T CB 0.103 68.988 68.868 0.029 0.000 0.938 57 T HN 0.353 nan 8.240 nan 0.000 0.444 58 I N 5.567 126.213 120.570 0.128 0.000 2.328 58 I HA 0.315 4.493 4.170 0.012 0.000 0.287 58 I C -2.335 173.834 176.117 0.086 0.000 1.012 58 I CA -2.655 58.716 61.300 0.118 0.000 1.195 58 I CB 1.324 39.414 38.000 0.150 0.000 1.350 58 I HN 0.260 nan 8.210 nan 0.000 0.464 59 P HA 0.100 nan 4.420 nan 0.000 0.271 59 P C -2.431 174.879 177.300 0.017 0.000 1.233 59 P CA -0.999 62.120 63.100 0.031 0.000 0.789 59 P CB -0.345 31.364 31.700 0.016 0.000 0.951 60 P HA -0.049 nan 4.420 nan 0.000 0.265 60 P C 0.313 177.590 177.300 -0.038 0.000 1.187 60 P CA 0.668 63.766 63.100 -0.003 0.000 0.766 60 P CB -0.054 31.654 31.700 0.013 0.000 0.820 61 M N -1.739 117.813 119.600 -0.081 0.000 2.751 61 M HA -0.179 4.308 4.480 0.012 0.000 0.199 61 M C -0.018 176.204 176.300 -0.129 0.000 0.550 61 M CA 1.358 56.598 55.300 -0.099 0.000 0.640 61 M CB -2.073 30.498 32.600 -0.047 0.000 2.351 61 M HN 0.488 nan 8.290 nan 0.000 0.613 62 E N 0.644 120.760 120.200 -0.141 0.000 2.393 62 E HA 0.729 5.086 4.350 0.012 0.000 0.265 62 E C -0.035 176.494 176.600 -0.117 0.000 0.941 62 E CA -0.631 55.704 56.400 -0.110 0.000 0.801 62 E CB 2.379 32.054 29.700 -0.042 0.000 1.313 62 E HN 0.426 nan 8.360 nan 0.000 0.435 63 K N -0.818 119.555 120.400 -0.044 0.000 2.443 63 K HA 0.886 5.213 4.320 0.012 0.000 0.251 63 K C -1.269 175.354 176.600 0.038 0.000 0.972 63 K CA -0.996 55.320 56.287 0.048 0.000 0.833 63 K CB 2.245 34.833 32.500 0.147 0.000 1.317 63 K HN 0.390 nan 8.250 nan 0.000 0.441 64 A N 1.181 124.010 122.820 0.015 0.000 2.539 64 A HA 0.539 4.866 4.320 0.012 0.000 0.296 64 A C -1.337 176.181 177.584 -0.109 0.000 1.073 64 A CA -0.863 51.151 52.037 -0.037 0.000 0.700 64 A CB 1.977 20.935 19.000 -0.069 0.000 1.296 64 A HN 0.382 nan 8.150 nan 0.000 0.405 65 V N 2.103 121.954 119.914 -0.105 0.000 2.334 65 V HA 0.293 4.420 4.120 0.012 0.000 0.267 65 V C -0.105 175.838 176.094 -0.251 0.000 1.040 65 V CA -0.449 61.778 62.300 -0.122 0.000 0.866 65 V CB 0.950 32.757 31.823 -0.026 0.000 1.019 65 V HN 0.582 nan 8.190 nan 0.000 0.468 66 V N 6.392 126.094 119.914 -0.353 0.000 2.408 66 V HA 0.218 4.346 4.120 0.012 0.000 0.267 66 V C 0.612 176.684 176.094 -0.037 0.000 1.047 66 V CA -0.646 61.365 62.300 -0.482 0.000 0.937 66 V CB 0.794 32.367 31.823 -0.416 0.000 0.999 66 V HN 0.780 nan 8.190 nan 0.000 0.472 67 K N 2.914 123.444 120.400 0.216 0.000 2.322 67 K HA 0.201 4.528 4.320 0.012 0.000 0.283 67 K C 1.206 177.965 176.600 0.264 0.000 1.042 67 K CA 0.186 56.648 56.287 0.290 0.000 0.958 67 K CB 0.983 33.743 32.500 0.433 0.000 0.984 67 K HN 0.849 nan 8.250 nan 0.000 0.473 68 T N -1.822 112.841 114.554 0.181 0.000 3.051 68 T HA -0.023 4.334 4.350 0.012 0.000 0.255 68 T C 0.212 174.989 174.700 0.130 0.000 1.085 68 T CA 0.041 62.225 62.100 0.139 0.000 1.109 68 T CB -0.057 68.877 68.868 0.110 0.000 0.921 68 T HN 0.655 nan 8.240 nan 0.000 0.488 69 D N 1.260 121.763 120.400 0.172 0.000 2.911 69 D HA -0.130 4.518 4.640 0.012 0.000 0.227 69 D C -0.083 176.294 176.300 0.128 0.000 1.164 69 D CA 1.091 55.187 54.000 0.160 0.000 0.782 69 D CB -1.852 39.038 40.800 0.149 0.000 1.094 69 D HN 0.875 nan 8.370 nan 0.000 0.425 70 I N -2.525 118.124 120.570 0.132 0.000 2.740 70 I HA 0.575 4.752 4.170 0.012 0.000 0.303 70 I C -0.061 176.135 176.117 0.132 0.000 1.044 70 I CA -1.061 60.331 61.300 0.153 0.000 1.064 70 I CB 1.891 39.992 38.000 0.168 0.000 1.249 70 I HN -0.130 nan 8.210 nan 0.000 0.433 71 Q N 5.721 125.592 119.800 0.118 0.000 2.306 71 Q HA 0.797 5.144 4.340 0.012 0.000 0.265 71 Q C -0.872 175.199 176.000 0.119 0.000 1.022 71 Q CA -0.919 54.922 55.803 0.064 0.000 0.853 71 Q CB 2.791 31.514 28.738 -0.025 0.000 1.327 71 Q HN 0.844 nan 8.270 nan 0.000 0.449 72 I N -2.293 118.343 120.570 0.110 0.000 2.828 72 I HA 0.895 5.073 4.170 0.012 0.000 0.302 72 I C -1.320 174.856 176.117 0.098 0.000 1.101 72 I CA -1.399 59.979 61.300 0.130 0.000 1.031 72 I CB 2.419 40.498 38.000 0.131 0.000 1.231 72 I HN 0.727 nan 8.210 nan 0.000 0.427 73 A N 6.491 129.362 122.820 0.085 0.000 2.360 73 A HA 0.677 5.004 4.320 0.012 0.000 0.309 73 A C -0.551 177.079 177.584 0.076 0.000 1.311 73 A CA -0.512 51.568 52.037 0.071 0.000 0.805 73 A CB 0.343 19.368 19.000 0.041 0.000 1.144 73 A HN 0.740 nan 8.150 nan 0.000 0.486 74 L N 3.843 125.123 121.223 0.094 0.000 2.456 74 L HA 0.260 4.607 4.340 0.012 0.000 0.272 74 L C -1.591 175.329 176.870 0.084 0.000 1.189 74 L CA -1.335 53.559 54.840 0.091 0.000 0.846 74 L CB 0.342 42.470 42.059 0.114 0.000 1.111 74 L HN 0.479 nan 8.230 nan 0.000 0.475 75 P HA -0.032 nan 4.420 nan 0.000 0.268 75 P C -0.296 177.057 177.300 0.089 0.000 1.205 75 P CA -0.230 62.911 63.100 0.070 0.000 0.771 75 P CB 0.801 32.539 31.700 0.062 0.000 0.858 76 S N 1.387 117.135 115.700 0.080 0.000 2.563 76 S HA 0.283 4.761 4.470 0.012 0.000 0.294 76 S C 1.437 176.117 174.600 0.133 0.000 1.279 76 S CA 1.236 59.494 58.200 0.096 0.000 1.069 76 S CB -1.225 62.012 63.200 0.062 0.000 0.828 76 S HN 0.895 nan 8.310 nan 0.000 0.497 77 G N 2.402 111.332 108.800 0.217 0.000 2.184 77 G HA2 -0.200 3.767 3.960 0.012 0.000 0.206 77 G HA3 -0.200 3.767 3.960 0.012 0.000 0.206 77 G C 0.272 175.283 174.900 0.185 0.000 0.995 77 G CA 0.004 45.241 45.100 0.227 0.000 0.651 77 G HN 1.800 nan 8.290 nan 0.000 0.511 78 C N -0.658 118.763 119.300 0.202 0.000 3.171 78 C HA 0.976 5.443 4.460 0.012 0.000 0.308 78 C C -0.246 174.886 174.990 0.237 0.000 1.334 78 C CA -1.027 58.073 59.018 0.136 0.000 1.473 78 C CB 1.049 28.806 27.740 0.027 0.000 1.866 78 C HN 1.462 nan 8.230 nan 0.000 0.465 79 Y N 0.364 120.694 120.300 0.049 0.000 2.650 79 Y HA 0.833 5.389 4.550 0.010 0.000 0.331 79 Y C 0.054 175.979 175.900 0.042 0.000 1.082 79 Y CA -0.837 57.301 58.100 0.063 0.000 1.171 79 Y CB 0.907 39.387 38.460 0.035 0.000 1.326 79 Y HN 1.125 nan 8.280 nan 0.000 0.513 80 G N 1.994 110.759 108.800 -0.058 0.000 2.377 80 G HA2 0.415 4.382 3.960 0.012 0.000 0.316 80 G HA3 0.415 4.382 3.960 0.012 0.000 0.316 80 G C -1.136 173.675 174.900 -0.149 0.000 1.115 80 G CA -1.056 43.954 45.100 -0.149 0.000 0.952 80 G HN 0.796 nan 8.290 nan 0.000 0.441 81 R N 2.938 123.233 120.500 -0.342 0.000 2.234 81 R HA 0.362 4.710 4.340 0.012 0.000 0.324 81 R C -0.379 175.890 176.300 -0.052 0.000 1.054 81 R CA -0.491 55.545 56.100 -0.106 0.000 0.912 81 R CB 0.897 31.112 30.300 -0.141 0.000 1.030 81 R HN 0.265 nan 8.270 nan 0.000 0.455 82 V N 4.490 124.398 119.914 -0.010 0.000 2.455 82 V HA 0.394 4.521 4.120 0.012 0.000 0.273 82 V C 0.340 176.409 176.094 -0.041 0.000 1.045 82 V CA -0.231 62.051 62.300 -0.031 0.000 0.976 82 V CB 0.764 32.563 31.823 -0.040 0.000 0.993 82 V HN 0.901 nan 8.190 nan 0.000 0.475 83 A N 8.050 130.842 122.820 -0.046 0.000 2.380 83 A HA 0.962 5.289 4.320 0.012 0.000 0.315 83 A C -2.786 174.768 177.584 -0.051 0.000 1.101 83 A CA -2.027 49.983 52.037 -0.045 0.000 0.771 83 A CB 1.797 20.771 19.000 -0.043 0.000 1.287 83 A HN 0.602 nan 8.150 nan 0.000 0.436 84 P HA 0.248 nan 4.420 nan 0.000 0.275 84 P C -0.705 176.573 177.300 -0.038 0.000 1.228 84 P CA -0.154 62.920 63.100 -0.042 0.000 0.786 84 P CB 0.578 32.266 31.700 -0.020 0.000 0.927 85 R N 0.923 121.399 120.500 -0.039 0.000 2.490 85 R HA 0.152 4.500 4.340 0.012 0.000 0.280 85 R C 1.684 177.968 176.300 -0.028 0.000 1.077 85 R CA -0.069 56.010 56.100 -0.034 0.000 1.065 85 R CB 0.344 30.626 30.300 -0.029 0.000 1.003 85 R HN 0.556 nan 8.270 nan 0.000 0.470 86 S N 1.333 117.015 115.700 -0.031 0.000 2.414 86 S HA -0.075 4.402 4.470 0.012 0.000 0.227 86 S C 1.932 176.509 174.600 -0.037 0.000 1.022 86 S CA 0.701 58.881 58.200 -0.034 0.000 0.958 86 S CB -0.132 63.045 63.200 -0.037 0.000 0.797 86 S HN 0.776 nan 8.310 nan 0.000 0.493 87 G N 2.492 111.275 108.800 -0.028 0.000 2.433 87 G HA2 -0.054 3.914 3.960 0.012 0.000 0.216 87 G HA3 -0.054 3.914 3.960 0.012 0.000 0.216 87 G C 1.467 176.350 174.900 -0.028 0.000 1.186 87 G CA 0.969 46.051 45.100 -0.029 0.000 0.779 87 G HN 0.492 nan 8.290 nan 0.000 0.543 88 L N 0.708 121.941 121.223 0.017 0.000 2.079 88 L HA -0.114 4.234 4.340 0.012 0.000 0.210 88 L C 3.411 180.271 176.870 -0.018 0.000 1.081 88 L CA 1.103 55.967 54.840 0.039 0.000 0.752 88 L CB -0.500 41.563 42.059 0.006 0.000 0.896 88 L HN 0.332 nan 8.230 nan 0.000 0.433 89 A N 0.019 122.826 122.820 -0.021 0.000 1.873 89 A HA -0.097 4.230 4.320 0.012 0.000 0.215 89 A C 2.496 180.050 177.584 -0.051 0.000 1.186 89 A CA 1.707 53.745 52.037 0.003 0.000 0.616 89 A CB -0.621 18.381 19.000 0.005 0.000 0.823 89 A HN 0.389 nan 8.150 nan 0.000 0.442 90 A N -0.519 122.247 122.820 -0.088 0.000 1.970 90 A HA -0.011 4.316 4.320 0.012 0.000 0.216 90 A C 2.081 179.569 177.584 -0.160 0.000 1.170 90 A CA 1.489 53.449 52.037 -0.128 0.000 0.645 90 A CB -0.229 18.708 19.000 -0.105 0.000 0.816 90 A HN 0.530 nan 8.150 nan 0.000 0.447 91 K N -1.492 118.777 120.400 -0.218 0.000 2.166 91 K HA 0.045 4.372 4.320 0.012 0.000 0.201 91 K C 0.834 177.159 176.600 -0.459 0.000 1.052 91 K CA 1.063 57.101 56.287 -0.415 0.000 0.969 91 K CB 0.014 32.117 32.500 -0.662 0.000 0.761 91 K HN 0.515 nan 8.250 nan 0.000 0.459 92 H N -1.460 117.645 119.070 0.060 0.000 2.923 92 H HA 0.145 4.708 4.556 0.012 0.000 0.268 92 H C -0.385 175.035 175.328 0.154 0.000 1.148 92 H CA -0.464 55.640 56.048 0.093 0.000 1.146 92 H CB 0.531 30.339 29.762 0.076 0.000 1.607 92 H HN 0.038 nan 8.280 nan 0.000 0.566 93 F N 1.361 121.334 119.950 0.038 0.000 3.080 93 F HA -0.225 4.310 4.527 0.012 0.000 0.292 93 F C -0.636 175.194 175.800 0.050 0.000 0.891 93 F CA -0.367 57.679 58.000 0.076 0.000 1.086 93 F CB -1.493 37.583 39.000 0.126 0.000 1.095 93 F HN -0.019 nan 8.300 nan 0.000 0.633 94 I N 1.011 121.658 120.570 0.129 0.000 2.428 94 I HA 0.321 4.498 4.170 0.012 0.000 0.289 94 I C 0.554 176.706 176.117 0.057 0.000 1.019 94 I CA 0.003 61.254 61.300 -0.082 0.000 1.351 94 I CB 1.251 39.001 38.000 -0.416 0.000 1.412 94 I HN 0.116 nan 8.210 nan 0.000 0.513 95 D N 4.371 124.801 120.400 0.050 0.000 2.531 95 D HA 0.577 5.224 4.640 0.012 0.000 0.244 95 D C -1.374 174.853 176.300 -0.121 0.000 1.090 95 D CA -0.329 53.735 54.000 0.107 0.000 0.989 95 D CB 2.484 43.558 40.800 0.456 0.000 1.433 95 D HN 0.108 nan 8.370 nan 0.000 0.492 96 V N 1.480 121.295 119.914 -0.165 0.000 2.409 96 V HA 0.757 4.884 4.120 0.012 0.000 0.291 96 V C 0.937 176.744 176.094 -0.478 0.000 1.020 96 V CA -0.452 61.647 62.300 -0.335 0.000 0.848 96 V CB 1.210 32.923 31.823 -0.183 0.000 0.990 96 V HN 0.623 nan 8.190 nan 0.000 0.430 97 G N 2.578 110.808 108.800 -0.951 0.000 2.535 97 G HA2 0.677 4.645 3.960 0.012 0.000 0.303 97 G HA3 0.677 4.645 3.960 0.012 0.000 0.303 97 G C 0.545 175.257 174.900 -0.313 0.000 1.237 97 G CA 0.370 44.999 45.100 -0.785 0.000 0.986 97 G HN 1.497 nan 8.290 nan 0.000 0.494 98 A N -1.120 121.629 122.820 -0.118 0.000 5.308 98 A HA 0.229 4.556 4.320 0.012 0.000 0.321 98 A C 2.329 179.880 177.584 -0.055 0.000 1.849 98 A CA 3.426 55.425 52.037 -0.062 0.000 0.713 98 A CB -1.414 17.541 19.000 -0.075 0.000 1.360 98 A HN 2.915 nan 8.150 nan 0.000 0.384 99 G N -4.169 104.598 108.800 -0.055 0.000 2.179 99 G HA2 0.126 4.093 3.960 0.012 0.000 0.220 99 G HA3 0.126 4.093 3.960 0.012 0.000 0.220 99 G C 0.349 175.287 174.900 0.064 0.000 0.990 99 G CA 0.677 45.766 45.100 -0.018 0.000 0.646 99 G HN 1.979 nan 8.290 nan 0.000 0.517 100 V N 3.640 123.584 119.914 0.049 0.000 2.284 100 V HA 0.380 4.508 4.120 0.012 0.000 0.260 100 V C 0.488 176.622 176.094 0.067 0.000 1.084 100 V CA -0.766 61.600 62.300 0.110 0.000 0.894 100 V CB 0.732 32.507 31.823 -0.080 0.000 1.119 100 V HN 0.285 nan 8.190 nan 0.000 0.484 101 I N 3.670 124.336 120.570 0.160 0.000 2.337 101 I HA 0.312 4.489 4.170 0.012 0.000 0.291 101 I C 0.548 176.782 176.117 0.196 0.000 1.046 101 I CA -0.194 61.155 61.300 0.082 0.000 1.324 101 I CB 0.496 38.557 38.000 0.101 0.000 1.409 101 I HN 0.466 nan 8.210 nan 0.000 0.494 102 D N 5.409 125.889 120.400 0.132 0.000 2.313 102 D HA 0.011 4.659 4.640 0.012 0.000 0.247 102 D C 1.108 177.549 176.300 0.236 0.000 1.094 102 D CA -0.260 53.855 54.000 0.191 0.000 0.925 102 D CB 1.821 42.702 40.800 0.134 0.000 1.188 102 D HN 0.557 nan 8.370 nan 0.000 0.430 103 E N 0.971 121.319 120.200 0.246 0.000 2.209 103 E HA -0.216 4.141 4.350 0.012 0.000 0.196 103 E C 0.498 177.190 176.600 0.152 0.000 0.993 103 E CA 1.075 57.595 56.400 0.200 0.000 0.819 103 E CB 0.218 30.040 29.700 0.203 0.000 0.745 103 E HN 0.421 nan 8.360 nan 0.000 0.477 104 D N -0.903 119.589 120.400 0.153 0.000 2.328 104 D HA -0.110 4.537 4.640 0.012 0.000 0.221 104 D C 0.031 176.432 176.300 0.168 0.000 1.072 104 D CA -0.311 53.762 54.000 0.121 0.000 0.850 104 D CB -0.705 40.145 40.800 0.083 0.000 0.922 104 D HN 0.122 nan 8.370 nan 0.000 0.516 105 Y N 1.679 122.017 120.300 0.063 0.000 2.402 105 Y HA 0.308 4.866 4.550 0.012 0.000 0.333 105 Y C 0.793 176.725 175.900 0.053 0.000 1.076 105 Y CA -0.396 57.739 58.100 0.058 0.000 1.299 105 Y CB 0.783 39.283 38.460 0.067 0.000 1.197 105 Y HN -0.259 nan 8.280 nan 0.000 0.517 106 R N 3.870 124.108 120.500 -0.437 0.000 2.565 106 R HA 0.263 4.610 4.340 0.012 0.000 0.347 106 R C 0.482 176.430 176.300 -0.586 0.000 1.010 106 R CA 0.260 56.134 56.100 -0.376 0.000 1.126 106 R CB 0.463 30.660 30.300 -0.171 0.000 1.331 106 R HN 0.856 nan 8.270 nan 0.000 0.552 107 G N 0.499 108.487 108.800 -1.353 0.000 2.543 107 G HA2 0.018 3.985 3.960 0.012 0.000 0.290 107 G HA3 0.018 3.985 3.960 0.012 0.000 0.290 107 G C -0.134 174.539 174.900 -0.379 0.000 1.310 107 G CA -0.410 44.197 45.100 -0.821 0.000 1.025 107 G HN 0.059 nan 8.290 nan 0.000 0.502 108 N N -0.520 118.184 118.700 0.006 0.000 2.468 108 N HA 0.030 4.778 4.740 0.012 0.000 0.265 108 N C 0.061 175.761 175.510 0.317 0.000 1.199 108 N CA -0.136 53.005 53.050 0.151 0.000 0.928 108 N CB 1.001 39.582 38.487 0.157 0.000 1.059 108 N HN 0.044 nan 8.380 nan 0.000 0.467 109 V N 2.872 122.953 119.914 0.279 0.000 2.439 109 V HA 0.294 4.421 4.120 0.012 0.000 0.271 109 V C 1.172 177.362 176.094 0.159 0.000 1.040 109 V CA -0.398 62.063 62.300 0.268 0.000 1.002 109 V CB 0.529 32.470 31.823 0.195 0.000 1.000 109 V HN 0.694 nan 8.190 nan 0.000 0.477 110 G N 4.081 112.946 108.800 0.109 0.000 2.372 110 G HA2 0.553 4.520 3.960 0.012 0.000 0.323 110 G HA3 0.553 4.520 3.960 0.012 0.000 0.323 110 G C -0.825 174.068 174.900 -0.012 0.000 1.152 110 G CA -0.434 44.697 45.100 0.052 0.000 0.906 110 G HN 0.536 nan 8.290 nan 0.000 0.460 111 V N 2.841 122.730 119.914 -0.041 0.000 2.364 111 V HA 0.182 4.309 4.120 0.012 0.000 0.272 111 V C 0.198 176.204 176.094 -0.146 0.000 1.036 111 V CA -0.631 61.615 62.300 -0.091 0.000 0.880 111 V CB 1.426 33.200 31.823 -0.081 0.000 0.991 111 V HN 0.493 nan 8.190 nan 0.000 0.460 112 V N 7.260 127.060 119.914 -0.190 0.000 2.338 112 V HA 0.268 4.395 4.120 0.012 0.000 0.255 112 V C 0.209 176.067 176.094 -0.394 0.000 1.082 112 V CA -0.123 62.029 62.300 -0.247 0.000 0.951 112 V CB 0.520 32.192 31.823 -0.252 0.000 1.102 112 V HN 0.603 nan 8.190 nan 0.000 0.489 113 L N 5.658 126.722 121.223 -0.264 0.000 2.292 113 L HA 0.529 4.876 4.340 0.012 0.000 0.284 113 L C -0.394 176.402 176.870 -0.124 0.000 1.065 113 L CA -0.031 54.664 54.840 -0.242 0.000 0.806 113 L CB 1.038 43.014 42.059 -0.137 0.000 1.175 113 L HN 0.453 nan 8.230 nan 0.000 0.431 114 F N 2.320 122.093 119.950 -0.296 0.000 2.411 114 F HA 0.239 4.773 4.527 0.012 0.000 0.352 114 F C 0.420 175.833 175.800 -0.645 0.000 1.123 114 F CA -0.951 56.708 58.000 -0.568 0.000 1.044 114 F CB 1.566 40.056 39.000 -0.850 0.000 1.135 114 F HN 0.470 nan 8.300 nan 0.000 0.461 115 N N 4.048 122.520 118.700 -0.380 0.000 2.589 115 N HA 0.200 4.947 4.740 0.012 0.000 0.232 115 N C -0.335 174.921 175.510 -0.423 0.000 1.015 115 N CA -0.380 52.478 53.050 -0.319 0.000 0.931 115 N CB 0.191 38.605 38.487 -0.121 0.000 1.150 115 N HN 0.342 nan 8.380 nan 0.000 0.512 116 F N 0.515 120.268 119.950 -0.329 0.000 2.765 116 F HA 0.388 4.922 4.527 0.012 0.000 0.302 116 F C 1.837 177.167 175.800 -0.784 0.000 1.111 116 F CA -0.385 57.186 58.000 -0.715 0.000 1.359 116 F CB -0.203 38.006 39.000 -1.319 0.000 1.097 116 F HN 0.374 nan 8.300 nan 0.000 0.577 117 G N 0.164 108.865 108.800 -0.165 0.000 2.621 117 G HA2 0.121 4.088 3.960 0.012 0.000 0.271 117 G HA3 0.121 4.088 3.960 0.012 0.000 0.271 117 G C 0.871 175.813 174.900 0.070 0.000 1.236 117 G CA -0.463 44.699 45.100 0.102 0.000 0.958 117 G HN 0.191 nan 8.290 nan 0.000 0.512 118 K N -0.374 120.102 120.400 0.128 0.000 2.365 118 K HA 0.059 4.386 4.320 0.012 0.000 0.197 118 K C 0.247 176.896 176.600 0.081 0.000 1.042 118 K CA 0.667 57.008 56.287 0.091 0.000 0.987 118 K CB 0.200 32.761 32.500 0.102 0.000 0.779 118 K HN 0.378 nan 8.250 nan 0.000 0.484 119 E N 1.582 121.845 120.200 0.105 0.000 2.221 119 E HA 0.113 4.470 4.350 0.012 0.000 0.268 119 E C -0.695 175.965 176.600 0.099 0.000 0.933 119 E CA -0.646 55.812 56.400 0.097 0.000 0.809 119 E CB 1.404 31.174 29.700 0.116 0.000 1.190 119 E HN 0.113 nan 8.360 nan 0.000 0.406 120 K N 0.623 121.069 120.400 0.077 0.000 2.319 120 K HA 0.274 4.601 4.320 0.012 0.000 0.265 120 K C -0.692 175.990 176.600 0.137 0.000 1.000 120 K CA -0.194 56.145 56.287 0.087 0.000 0.943 120 K CB 0.611 33.139 32.500 0.047 0.000 0.950 120 K HN 0.403 nan 8.250 nan 0.000 0.485 121 F N 1.381 121.315 119.950 -0.026 0.000 2.477 121 F HA 0.247 4.782 4.527 0.013 0.000 0.335 121 F C -0.716 175.072 175.800 -0.020 0.000 1.130 121 F CA -0.822 57.148 58.000 -0.049 0.000 0.948 121 F CB 1.649 40.629 39.000 -0.034 0.000 1.154 121 F HN 0.529 nan 8.300 nan 0.000 0.439 122 E N 5.412 125.254 120.200 -0.596 0.000 2.174 122 E HA 0.337 4.694 4.350 0.012 0.000 0.282 122 E C -0.931 175.302 176.600 -0.613 0.000 0.992 122 E CA -0.499 55.649 56.400 -0.420 0.000 0.803 122 E CB 2.253 31.786 29.700 -0.278 0.000 1.090 122 E HN 0.345 nan 8.360 nan 0.000 0.396 123 V N 4.288 124.071 119.914 -0.219 0.000 2.398 123 V HA 0.267 4.394 4.120 0.012 0.000 0.286 123 V C 0.200 176.300 176.094 0.010 0.000 1.026 123 V CA -0.755 61.509 62.300 -0.060 0.000 0.868 123 V CB 1.357 33.303 31.823 0.206 0.000 0.982 123 V HN 0.392 nan 8.190 nan 0.000 0.443 124 K N 3.133 123.527 120.400 -0.011 0.000 2.203 124 K HA 0.406 4.733 4.320 0.012 0.000 0.251 124 K C -0.222 176.408 176.600 0.049 0.000 0.944 124 K CA -1.020 55.270 56.287 0.005 0.000 0.829 124 K CB 2.006 34.491 32.500 -0.024 0.000 1.125 124 K HN 0.637 nan 8.250 nan 0.000 0.430 125 K N 0.374 120.791 120.400 0.029 0.000 2.504 125 K HA -0.060 4.267 4.320 0.012 0.000 0.278 125 K C 0.668 177.302 176.600 0.056 0.000 1.025 125 K CA 1.602 57.901 56.287 0.020 0.000 1.093 125 K CB -0.218 32.252 32.500 -0.050 0.000 0.873 125 K HN 0.808 nan 8.250 nan 0.000 0.483 126 G N 3.112 111.979 108.800 0.111 0.000 2.176 126 G HA2 -0.197 3.770 3.960 0.012 0.000 0.232 126 G HA3 -0.197 3.770 3.960 0.012 0.000 0.232 126 G C -0.516 174.538 174.900 0.258 0.000 0.986 126 G CA 0.098 45.318 45.100 0.200 0.000 0.643 126 G HN 0.726 nan 8.290 nan 0.000 0.522 127 D N 0.825 121.308 120.400 0.140 0.000 2.390 127 D HA 0.393 5.040 4.640 0.012 0.000 0.249 127 D C 0.961 177.253 176.300 -0.013 0.000 1.144 127 D CA -0.038 54.002 54.000 0.067 0.000 0.880 127 D CB 0.511 41.341 40.800 0.051 0.000 1.182 127 D HN 0.311 nan 8.370 nan 0.000 0.451 128 R N 2.343 122.745 120.500 -0.162 0.000 2.248 128 R HA 0.141 4.489 4.340 0.012 0.000 0.337 128 R C 0.575 176.816 176.300 -0.099 0.000 1.085 128 R CA -0.171 55.745 56.100 -0.306 0.000 0.934 128 R CB 0.267 30.303 30.300 -0.439 0.000 1.034 128 R HN 0.408 nan 8.270 nan 0.000 0.465 129 I N -0.876 119.660 120.570 -0.056 0.000 4.154 129 I HA 0.455 4.633 4.170 0.012 0.000 0.334 129 I C 0.270 176.372 176.117 -0.025 0.000 1.371 129 I CA -0.369 60.944 61.300 0.022 0.000 1.110 129 I CB 0.615 38.667 38.000 0.087 0.000 1.085 129 I HN 0.428 nan 8.210 nan 0.000 0.398 130 A N 0.879 123.664 122.820 -0.058 0.000 2.511 130 A HA 0.806 5.134 4.320 0.012 0.000 0.293 130 A C -1.738 175.807 177.584 -0.065 0.000 1.098 130 A CA -0.567 51.434 52.037 -0.060 0.000 0.643 130 A CB 0.841 19.805 19.000 -0.059 0.000 1.302 130 A HN 0.347 nan 8.150 nan 0.000 0.446 131 Q N -0.303 119.467 119.800 -0.050 0.000 2.421 131 Q HA 0.773 5.120 4.340 0.012 0.000 0.280 131 Q C -1.904 174.083 176.000 -0.021 0.000 1.085 131 Q CA -0.861 54.920 55.803 -0.037 0.000 0.807 131 Q CB 2.089 30.797 28.738 -0.050 0.000 1.405 131 Q HN 0.948 nan 8.270 nan 0.000 0.419 132 L N 2.598 123.829 121.223 0.014 0.000 2.298 132 L HA 0.554 4.902 4.340 0.012 0.000 0.284 132 L C -1.515 175.360 176.870 0.008 0.000 1.013 132 L CA -0.490 54.359 54.840 0.015 0.000 0.824 132 L CB 1.255 43.342 42.059 0.048 0.000 1.221 132 L HN 0.708 nan 8.230 nan 0.000 0.418 133 I N 4.407 124.940 120.570 -0.060 0.000 2.377 133 I HA 0.252 4.429 4.170 0.012 0.000 0.293 133 I C -0.317 175.706 176.117 -0.157 0.000 0.987 133 I CA -0.544 60.698 61.300 -0.095 0.000 1.185 133 I CB 1.460 39.387 38.000 -0.123 0.000 1.341 133 I HN 0.548 nan 8.210 nan 0.000 0.455 134 C N 5.678 124.917 119.300 -0.102 0.000 2.365 134 C HA 0.131 4.599 4.460 0.012 0.000 0.412 134 C C 0.627 175.512 174.990 -0.175 0.000 1.023 134 C CA -0.697 58.248 59.018 -0.122 0.000 1.287 134 C CB -1.846 25.882 27.740 -0.021 0.000 1.675 134 C HN 0.548 nan 8.230 nan 0.000 0.520 135 E N 2.521 122.514 120.200 -0.346 0.000 2.217 135 E HA 0.113 4.470 4.350 0.012 0.000 0.279 135 E C 0.180 176.686 176.600 -0.157 0.000 1.068 135 E CA 0.114 56.335 56.400 -0.298 0.000 0.882 135 E CB 0.742 30.149 29.700 -0.487 0.000 1.039 135 E HN 0.612 nan 8.360 nan 0.000 0.418 136 R N 2.971 123.412 120.500 -0.097 0.000 2.389 136 R HA 0.393 4.740 4.340 0.012 0.000 0.295 136 R C 0.518 176.745 176.300 -0.121 0.000 1.075 136 R CA -0.026 56.025 56.100 -0.081 0.000 1.005 136 R CB 0.221 30.460 30.300 -0.100 0.000 0.987 136 R HN 0.496 nan 8.270 nan 0.000 0.452 137 I N -1.593 118.901 120.570 -0.126 0.000 3.095 137 I HA 0.519 4.697 4.170 0.012 0.000 0.310 137 I C -0.845 175.127 176.117 -0.242 0.000 1.196 137 I CA -1.213 59.956 61.300 -0.219 0.000 0.985 137 I CB 1.794 39.694 38.000 -0.168 0.000 1.250 137 I HN 0.294 nan 8.210 nan 0.000 0.446 138 F N 1.277 121.153 119.950 -0.123 0.000 2.378 138 F HA 0.453 4.979 4.527 -0.001 0.000 0.325 138 F C -0.671 175.000 175.800 -0.216 0.000 1.097 138 F CA -0.666 57.292 58.000 -0.070 0.000 1.079 138 F CB 1.287 40.279 39.000 -0.013 0.000 1.240 138 F HN 0.357 nan 8.300 nan 0.000 0.519 139 Y N 2.050 122.498 120.300 0.246 0.000 2.960 139 Y HA 0.263 4.821 4.550 0.013 0.000 0.343 139 Y C -1.846 174.100 175.900 0.076 0.000 1.106 139 Y CA -2.121 56.054 58.100 0.125 0.000 1.221 139 Y CB -0.606 37.909 38.460 0.092 0.000 1.232 139 Y HN 0.264 nan 8.280 nan 0.000 0.577 140 P HA 0.110 nan 4.420 nan 0.000 0.274 140 P C -0.275 177.065 177.300 0.066 0.000 1.231 140 P CA -0.322 62.821 63.100 0.071 0.000 0.790 140 P CB 1.338 33.065 31.700 0.046 0.000 0.951 141 E N 1.173 121.394 120.200 0.035 0.000 2.373 141 E HA 0.184 4.541 4.350 0.012 0.000 0.267 141 E C 0.007 176.620 176.600 0.021 0.000 1.032 141 E CA -0.352 56.065 56.400 0.028 0.000 0.889 141 E CB 1.176 30.884 29.700 0.013 0.000 0.984 141 E HN 0.452 nan 8.360 nan 0.000 0.425 142 I N 1.416 121.999 120.570 0.022 0.000 2.353 142 I HA 0.023 4.200 4.170 0.012 0.000 0.293 142 I C -0.411 175.713 176.117 0.011 0.000 0.992 142 I CA -0.152 61.158 61.300 0.017 0.000 1.268 142 I CB 0.934 38.945 38.000 0.019 0.000 1.387 142 I HN 0.240 nan 8.210 nan 0.000 0.478 143 E N 7.078 127.283 120.200 0.008 0.000 2.218 143 E HA 0.235 4.592 4.350 0.012 0.000 0.263 143 E C -1.027 175.576 176.600 0.006 0.000 0.879 143 E CA -0.753 55.651 56.400 0.005 0.000 0.762 143 E CB 1.715 31.416 29.700 0.002 0.000 1.166 143 E HN 0.772 nan 8.360 nan 0.000 0.415 144 E N 2.320 122.524 120.200 0.006 0.000 2.289 144 E HA 0.441 4.798 4.350 0.012 0.000 0.278 144 E C -0.010 176.593 176.600 0.005 0.000 1.032 144 E CA -0.406 55.997 56.400 0.006 0.000 0.854 144 E CB 1.185 30.889 29.700 0.006 0.000 1.046 144 E HN 0.531 nan 8.360 nan 0.000 0.409 145 V N 0.826 120.743 119.914 0.005 0.000 3.113 145 V HA 0.260 4.387 4.120 0.012 0.000 0.316 145 V C 0.789 176.886 176.094 0.005 0.000 1.125 145 V CA -0.630 61.672 62.300 0.004 0.000 1.026 145 V CB 1.285 33.110 31.823 0.004 0.000 1.080 145 V HN 0.675 nan 8.190 nan 0.000 0.444 146 Q N 0.752 120.554 119.800 0.004 0.000 2.123 146 Q HA 0.367 4.714 4.340 0.012 0.000 0.199 146 Q C 0.661 176.664 176.000 0.005 0.000 0.966 146 Q CA 1.275 57.080 55.803 0.004 0.000 0.845 146 Q CB -0.092 28.648 28.738 0.004 0.000 0.907 146 Q HN 2.130 nan 8.270 nan 0.000 0.439 147 A N -0.946 121.877 122.820 0.005 0.000 2.566 147 A HA 0.633 4.961 4.320 0.012 0.000 0.297 147 A C -1.101 176.486 177.584 0.006 0.000 1.059 147 A CA -0.815 51.225 52.037 0.006 0.000 0.691 147 A CB 1.011 20.015 19.000 0.005 0.000 1.282 147 A HN 0.388 nan 8.150 nan 0.000 0.401 148 L N 2.065 123.292 121.223 0.007 0.000 2.439 148 L HA 0.304 4.651 4.340 0.012 0.000 0.261 148 L C 0.454 177.327 176.870 0.006 0.000 1.153 148 L CA -1.004 53.840 54.840 0.006 0.000 0.808 148 L CB 0.616 42.680 42.059 0.008 0.000 1.126 148 L HN 0.891 nan 8.230 nan 0.000 0.460 149 D N 0.092 120.495 120.400 0.005 0.000 2.443 149 D HA -0.037 4.610 4.640 0.012 0.000 0.234 149 D C -0.701 175.602 176.300 0.006 0.000 1.172 149 D CA -0.158 53.845 54.000 0.005 0.000 0.878 149 D CB 0.770 41.573 40.800 0.004 0.000 1.204 149 D HN 0.302 nan 8.370 nan 0.000 0.453 150 D N 0.101 120.505 120.400 0.006 0.000 2.283 150 D HA 0.326 4.973 4.640 0.012 0.000 0.248 150 D C 0.448 176.752 176.300 0.006 0.000 1.072 150 D CA -0.002 54.002 54.000 0.006 0.000 0.929 150 D CB 1.550 42.354 40.800 0.006 0.000 1.182 150 D HN 0.587 nan 8.370 nan 0.000 0.433 151 T N -2.608 111.950 114.554 0.006 0.000 2.888 151 T HA 0.259 4.616 4.350 0.012 0.000 0.288 151 T C 0.916 175.619 174.700 0.005 0.000 1.063 151 T CA -0.737 61.366 62.100 0.005 0.000 1.010 151 T CB 2.323 71.194 68.868 0.004 0.000 1.214 151 T HN 0.152 nan 8.240 nan 0.000 0.533 152 E N 0.359 120.561 120.200 0.003 0.000 2.031 152 E HA -0.174 4.184 4.350 0.012 0.000 0.193 152 E C 2.156 178.759 176.600 0.003 0.000 0.994 152 E CA 1.157 57.559 56.400 0.003 0.000 0.800 152 E CB -0.188 29.513 29.700 0.002 0.000 0.752 152 E HN 0.719 nan 8.360 nan 0.000 0.447 153 R N 0.070 120.571 120.500 0.002 0.000 2.091 153 R HA -0.164 4.183 4.340 0.012 0.000 0.238 153 R C 1.550 177.854 176.300 0.007 0.000 1.136 153 R CA 1.706 57.807 56.100 0.002 0.000 0.959 153 R CB -0.510 29.787 30.300 -0.004 0.000 0.856 153 R HN 0.266 nan 8.270 nan 0.000 0.437 154 G N -0.505 108.300 108.800 0.008 0.000 2.591 154 G HA2 -0.380 3.587 3.960 0.012 0.000 0.298 154 G HA3 -0.380 3.587 3.960 0.012 0.000 0.298 154 G C 0.486 175.397 174.900 0.018 0.000 1.195 154 G CA 0.522 45.630 45.100 0.012 0.000 0.989 154 G HN 0.423 nan 8.290 nan 0.000 0.551 155 S N 1.879 117.594 115.700 0.025 0.000 2.634 155 S HA 0.434 4.911 4.470 0.012 0.000 0.221 155 S C 1.205 175.836 174.600 0.052 0.000 0.952 155 S CA 0.736 58.960 58.200 0.039 0.000 0.930 155 S CB 0.236 63.460 63.200 0.041 0.000 0.780 155 S HN 1.352 nan 8.310 nan 0.000 0.498 156 G N 1.048 109.870 108.800 0.036 0.000 2.313 156 G HA2 0.483 4.450 3.960 0.012 0.000 0.250 156 G HA3 0.483 4.450 3.960 0.012 0.000 0.250 156 G C 0.159 175.078 174.900 0.033 0.000 1.281 156 G CA 0.194 45.316 45.100 0.037 0.000 0.917 156 G HN 0.447 nan 8.290 nan 0.000 0.501 157 G N 0.134 108.975 108.800 0.069 0.000 2.606 157 G HA2 0.541 4.508 3.960 0.012 0.000 0.300 157 G HA3 0.541 4.508 3.960 0.012 0.000 0.300 157 G C -0.353 174.612 174.900 0.108 0.000 1.360 157 G CA -0.817 44.286 45.100 0.005 0.000 0.783 157 G HN 0.801 nan 8.290 nan 0.000 0.484 158 F N -0.088 119.860 119.950 -0.003 0.000 3.004 158 F HA -0.093 4.443 4.527 0.015 0.000 0.264 158 F C 1.805 177.602 175.800 -0.005 0.000 0.979 158 F CA 1.907 59.905 58.000 -0.004 0.000 0.896 158 F CB -1.172 37.826 39.000 -0.004 0.000 0.813 158 F HN 2.101 nan 8.300 nan 0.000 0.804 159 G N -1.103 107.741 108.800 0.073 0.000 2.176 159 G HA2 -0.284 3.683 3.960 0.012 0.000 0.232 159 G HA3 -0.284 3.683 3.960 0.012 0.000 0.232 159 G C 1.097 176.021 174.900 0.040 0.000 0.986 159 G CA 0.673 45.804 45.100 0.051 0.000 0.643 159 G HN 1.306 nan 8.290 nan 0.000 0.522 160 S N 0.034 115.760 115.700 0.043 0.000 2.420 160 S HA -0.139 4.338 4.470 0.012 0.000 0.237 160 S C 2.202 176.812 174.600 0.016 0.000 1.023 160 S CA 2.471 60.690 58.200 0.033 0.000 0.991 160 S CB -0.702 62.519 63.200 0.035 0.000 0.792 160 S HN 1.645 nan 8.310 nan 0.000 0.488 161 T N -2.303 112.254 114.554 0.006 0.000 3.107 161 T HA 0.533 4.890 4.350 0.012 0.000 0.249 161 T C 1.147 175.848 174.700 0.001 0.000 1.096 161 T CA 0.400 62.500 62.100 -0.000 0.000 1.012 161 T CB -0.447 68.416 68.868 -0.008 0.000 0.977 161 T HN 1.392 nan 8.240 nan 0.000 0.527 162 G N 0.613 109.416 108.800 0.005 0.000 2.631 162 G HA2 -0.150 3.818 3.960 0.012 0.000 0.504 162 G HA3 -0.150 3.818 3.960 0.012 0.000 0.504 162 G C 0.235 175.136 174.900 0.002 0.000 1.306 162 G CA -0.210 44.893 45.100 0.005 0.000 0.897 162 G HN 0.204 nan 8.290 nan 0.000 0.520 163 K N 0.041 120.442 120.400 0.001 0.000 2.308 163 K HA 0.260 4.588 4.320 0.012 0.000 0.197 163 K C 0.945 177.542 176.600 -0.004 0.000 1.049 163 K CA 1.838 58.125 56.287 -0.001 0.000 0.991 163 K CB 0.059 32.559 32.500 0.000 0.000 0.836 163 K HN 1.199 nan 8.250 nan 0.000 0.500 164 N N 0.000 118.697 118.700 -0.005 0.000 1.763 164 N HA 0.000 4.747 4.740 0.012 0.000 0.220 164 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667