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 3etp_1_A DATA FIRST_RESID 21 DATA SEQUENCE AMAISDPEET LMDSTTATAE LGWMVHPPSG WEEVSGYDEN MNTIRTYQVc DATA SEQUENCE NVFESSQNNW LRTKFIRRRG AHRIHVEMKF SVRDcSSIPS VPGScKETFN DATA SEQUENCE LYYYEADFDL ATKTFPNWME NPWVKVDTIA ADESISQVDL GGRVMKINTE DATA SEQUENCE VRSFGPVSRN GFYLAFQDYG GcMSLIAVRV FYRKCPR 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.578 177.584 -0.009 0.000 1.274 21 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 21 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 22 M N 0.533 120.128 119.600 -0.008 0.000 2.191 22 M HA 0.326 4.806 4.480 -0.000 0.000 0.262 22 M C 1.309 177.602 176.300 -0.011 0.000 1.083 22 M CA 1.576 56.870 55.300 -0.009 0.000 1.154 22 M CB -0.028 32.568 32.600 -0.006 0.000 1.344 22 M HN 0.773 nan 8.290 nan 0.000 0.431 23 A N 1.679 124.492 122.820 -0.011 0.000 2.498 23 A HA 0.295 4.614 4.320 -0.000 0.000 0.239 23 A C 0.036 177.609 177.584 -0.018 0.000 1.068 23 A CA -0.355 51.675 52.037 -0.013 0.000 0.766 23 A CB -0.392 18.601 19.000 -0.011 0.000 1.003 23 A HN 0.530 nan 8.150 nan 0.000 0.497 24 I N 2.352 122.909 120.570 -0.021 0.000 2.710 24 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 24 I C 1.216 177.312 176.117 -0.035 0.000 1.181 24 I CA 0.111 61.394 61.300 -0.029 0.000 1.430 24 I CB 0.569 38.551 38.000 -0.030 0.000 1.367 24 I HN 0.830 nan 8.210 nan 0.000 0.577 25 S N 3.684 119.357 115.700 -0.046 0.000 2.614 25 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 25 S C -0.384 174.179 174.600 -0.062 0.000 1.303 25 S CA -1.001 57.167 58.200 -0.053 0.000 1.000 25 S CB 0.859 64.019 63.200 -0.067 0.000 0.935 25 S HN 0.500 nan 8.310 nan 0.000 0.551 26 D N 2.469 122.834 120.400 -0.058 0.000 2.423 26 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 26 D C -2.151 174.099 176.300 -0.083 0.000 1.142 26 D CA -0.319 53.648 54.000 -0.055 0.000 0.884 26 D CB 0.023 40.800 40.800 -0.039 0.000 1.199 26 D HN 0.394 nan 8.370 nan 0.000 0.438 27 P HA 0.128 nan 4.420 nan 0.000 0.269 27 P C -1.017 176.202 177.300 -0.136 0.000 1.215 27 P CA -0.062 62.975 63.100 -0.105 0.000 0.780 27 P CB 0.574 32.225 31.700 -0.082 0.000 0.898 28 E N 0.223 120.313 120.200 -0.184 0.000 2.234 28 E HA 0.297 4.646 4.350 -0.000 0.000 0.266 28 E C -0.930 175.538 176.600 -0.219 0.000 0.877 28 E CA -0.755 55.527 56.400 -0.197 0.000 0.758 28 E CB 1.525 31.026 29.700 -0.332 0.000 1.170 28 E HN 0.317 nan 8.360 nan 0.000 0.415 29 E N 1.468 121.437 120.200 -0.385 0.000 2.229 29 E HA 0.131 4.481 4.350 -0.000 0.000 0.283 29 E C -1.014 175.529 176.600 -0.096 0.000 1.030 29 E CA -0.121 56.073 56.400 -0.343 0.000 0.836 29 E CB 0.890 30.198 29.700 -0.653 0.000 1.068 29 E HN 0.225 nan 8.360 nan 0.000 0.401 30 T N 5.971 120.536 114.554 0.019 0.000 2.749 30 T HA 0.187 4.537 4.350 -0.000 0.000 0.295 30 T C 1.063 175.853 174.700 0.150 0.000 0.936 30 T CA -0.186 61.992 62.100 0.129 0.000 1.060 30 T CB 0.339 69.260 68.868 0.088 0.000 0.904 30 T HN 0.483 nan 8.240 nan 0.000 0.500 31 L N 2.713 124.058 121.223 0.204 0.000 2.416 31 L HA 0.410 4.750 4.340 -0.000 0.000 0.216 31 L C 0.790 177.723 176.870 0.105 0.000 1.098 31 L CA 0.441 55.373 54.840 0.154 0.000 0.840 31 L CB 0.107 42.274 42.059 0.179 0.000 0.981 31 L HN 0.467 nan 8.230 nan 0.000 0.462 32 M N -0.266 119.427 119.600 0.154 0.000 2.490 32 M HA 0.299 4.779 4.480 -0.000 0.000 0.286 32 M C -2.482 173.943 176.300 0.208 0.000 1.185 32 M CA -0.309 55.086 55.300 0.159 0.000 0.912 32 M CB 2.561 35.246 32.600 0.142 0.000 1.744 32 M HN -0.180 nan 8.290 nan 0.000 0.494 33 D N 1.544 122.068 120.400 0.207 0.000 2.613 33 D HA 0.281 4.921 4.640 -0.000 0.000 0.230 33 D C 0.512 176.933 176.300 0.201 0.000 1.365 33 D CA 0.218 54.341 54.000 0.206 0.000 0.976 33 D CB 1.560 42.448 40.800 0.147 0.000 1.415 33 D HN 0.667 nan 8.370 nan 0.000 0.589 34 S N 1.394 117.240 115.700 0.244 0.000 2.469 34 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 34 S C 1.626 176.263 174.600 0.061 0.000 0.998 34 S CA 1.647 59.949 58.200 0.168 0.000 0.957 34 S CB -0.547 62.720 63.200 0.113 0.000 0.764 34 S HN 0.546 nan 8.310 nan 0.000 0.514 35 T N -0.650 113.947 114.554 0.073 0.000 3.088 35 T HA 0.030 4.379 4.350 -0.000 0.000 0.259 35 T C 1.576 176.297 174.700 0.035 0.000 1.122 35 T CA 0.990 63.111 62.100 0.035 0.000 1.095 35 T CB -0.677 68.215 68.868 0.039 0.000 0.930 35 T HN 0.623 nan 8.240 nan 0.000 0.508 36 T N -0.719 113.867 114.554 0.055 0.000 3.122 36 T HA 0.595 4.945 4.350 -0.000 0.000 0.250 36 T C 0.781 175.510 174.700 0.048 0.000 1.067 36 T CA -0.126 62.004 62.100 0.050 0.000 0.966 36 T CB -0.293 68.611 68.868 0.059 0.000 1.002 36 T HN 0.501 nan 8.240 nan 0.000 0.542 37 A N 2.166 125.011 122.820 0.041 0.000 2.491 37 A HA 0.462 4.781 4.320 -0.000 0.000 0.261 37 A C 1.739 179.335 177.584 0.021 0.000 1.101 37 A CA 0.132 52.191 52.037 0.037 0.000 0.772 37 A CB 0.100 19.105 19.000 0.009 0.000 1.043 37 A HN 0.557 nan 8.150 nan 0.000 0.501 38 T N 1.078 115.650 114.554 0.030 0.000 2.770 38 T HA 0.279 4.629 4.350 -0.000 0.000 0.258 38 T C 1.010 175.719 174.700 0.015 0.000 1.039 38 T CA 1.030 63.143 62.100 0.022 0.000 1.143 38 T CB -0.363 68.522 68.868 0.029 0.000 0.866 38 T HN 1.166 nan 8.240 nan 0.000 0.428 39 A N 1.802 124.636 122.820 0.023 0.000 2.248 39 A HA 0.601 4.921 4.320 -0.000 0.000 0.316 39 A C 0.127 177.712 177.584 0.003 0.000 1.101 39 A CA -0.727 51.322 52.037 0.019 0.000 0.875 39 A CB 0.444 19.466 19.000 0.037 0.000 1.207 39 A HN 0.688 nan 8.150 nan 0.000 0.504 40 E N -0.140 120.059 120.200 -0.001 0.000 2.442 40 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 40 E C 0.074 176.667 176.600 -0.011 0.000 1.004 40 E CA -0.107 56.275 56.400 -0.030 0.000 0.928 40 E CB 0.161 29.852 29.700 -0.015 0.000 0.937 40 E HN 0.483 nan 8.360 nan 0.000 0.446 41 L N 3.418 124.586 121.223 -0.091 0.000 2.083 41 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 41 L C 1.781 178.722 176.870 0.119 0.000 1.083 41 L CA 1.136 55.900 54.840 -0.126 0.000 0.752 41 L CB -0.803 40.906 42.059 -0.583 0.000 0.899 41 L HN 1.082 nan 8.230 nan 0.000 0.433 42 G N -1.488 107.418 108.800 0.177 0.000 2.198 42 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 42 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 42 G C -0.236 174.965 174.900 0.502 0.000 1.025 42 G CA -0.229 45.049 45.100 0.297 0.000 0.769 42 G HN 0.150 nan 8.290 nan 0.000 0.507 43 W N -0.769 120.669 121.300 0.229 0.000 2.150 43 W HA 0.705 5.365 4.660 -0.000 0.000 0.341 43 W C 0.658 177.234 176.519 0.094 0.000 1.276 43 W CA -1.452 55.965 57.345 0.121 0.000 1.238 43 W CB 0.351 29.766 29.460 -0.075 0.000 1.128 43 W HN 0.209 nan 8.180 nan 0.000 0.581 44 M N 2.683 122.478 119.600 0.325 0.000 2.180 44 M HA 0.423 4.902 4.480 -0.000 0.000 0.358 44 M C -1.272 175.138 176.300 0.184 0.000 1.233 44 M CA -0.009 55.453 55.300 0.269 0.000 1.114 44 M CB 0.594 33.401 32.600 0.345 0.000 1.594 44 M HN 0.064 nan 8.290 nan 0.000 0.467 45 V N 5.692 125.675 119.914 0.114 0.000 2.417 45 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 45 V C -1.207 174.844 176.094 -0.072 0.000 1.024 45 V CA -0.534 61.804 62.300 0.064 0.000 0.861 45 V CB 1.322 33.228 31.823 0.138 0.000 0.985 45 V HN 0.908 nan 8.190 nan 0.000 0.436 46 H N 6.653 125.530 119.070 -0.321 0.000 3.078 46 H HA 0.547 5.103 4.556 -0.000 0.000 0.319 46 H C -2.883 172.275 175.328 -0.282 0.000 0.995 46 H CA -1.434 54.260 56.048 -0.589 0.000 1.417 46 H CB 2.568 31.292 29.762 -1.731 0.000 1.598 46 H HN 0.470 nan 8.280 nan 0.000 0.515 47 P HA 0.219 nan 4.420 nan 0.000 0.281 47 P C -2.378 174.824 177.300 -0.163 0.000 1.264 47 P CA -1.979 60.861 63.100 -0.434 0.000 0.824 47 P CB 1.710 33.196 31.700 -0.357 0.000 1.092 48 P HA -0.057 nan 4.420 nan 0.000 0.239 48 P C 1.125 178.420 177.300 -0.010 0.000 1.184 48 P CA 0.920 64.005 63.100 -0.024 0.000 0.760 48 P CB -0.472 31.220 31.700 -0.012 0.000 0.884 49 S N -1.985 113.689 115.700 -0.042 0.000 2.603 49 S HA 0.176 4.646 4.470 -0.000 0.000 0.220 49 S C 1.566 176.146 174.600 -0.033 0.000 0.967 49 S CA 0.360 58.541 58.200 -0.031 0.000 0.920 49 S CB -0.688 62.485 63.200 -0.046 0.000 0.773 49 S HN 0.196 nan 8.310 nan 0.000 0.529 50 G N 0.784 109.570 108.800 -0.022 0.000 3.226 50 G HA2 0.406 4.366 3.960 -0.000 0.000 0.190 50 G HA3 0.406 4.366 3.960 -0.000 0.000 0.190 50 G C -0.474 174.406 174.900 -0.034 0.000 1.988 50 G CA -0.976 44.078 45.100 -0.076 0.000 0.859 50 G HN 0.473 nan 8.290 nan 0.000 0.631 51 W N 1.993 123.302 121.300 0.016 0.000 2.148 51 W HA 0.442 5.102 4.660 -0.000 0.000 0.347 51 W C 0.685 177.288 176.519 0.141 0.000 1.288 51 W CA 0.146 57.531 57.345 0.067 0.000 1.252 51 W CB 0.360 29.848 29.460 0.046 0.000 1.156 51 W HN 0.530 nan 8.180 nan 0.000 0.580 52 E N 0.469 120.946 120.200 0.461 0.000 2.331 52 E HA 0.310 4.659 4.350 -0.000 0.000 0.275 52 E C -1.410 175.316 176.600 0.210 0.000 0.895 52 E CA -1.085 55.508 56.400 0.321 0.000 0.753 52 E CB 1.626 31.412 29.700 0.143 0.000 1.216 52 E HN 0.470 nan 8.360 nan 0.000 0.434 53 E N 1.800 121.985 120.200 -0.025 0.000 2.360 53 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 53 E C -1.217 175.212 176.600 -0.284 0.000 1.022 53 E CA -0.474 55.589 56.400 -0.562 0.000 0.887 53 E CB 1.235 30.610 29.700 -0.543 0.000 0.990 53 E HN 0.349 nan 8.360 nan 0.000 0.426 54 V N 3.371 123.098 119.914 -0.311 0.000 2.638 54 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 54 V C -0.747 175.235 176.094 -0.186 0.000 1.052 54 V CA -0.750 61.446 62.300 -0.173 0.000 0.885 54 V CB 2.303 34.061 31.823 -0.108 0.000 0.999 54 V HN 0.627 nan 8.190 nan 0.000 0.424 55 S N 3.151 118.773 115.700 -0.130 0.000 2.448 55 S HA 0.625 5.095 4.470 -0.000 0.000 0.320 55 S C 0.311 174.866 174.600 -0.075 0.000 1.071 55 S CA -0.424 57.712 58.200 -0.106 0.000 1.113 55 S CB 1.237 64.395 63.200 -0.071 0.000 0.972 55 S HN 1.027 nan 8.310 nan 0.000 0.465 56 G N 3.147 111.886 108.800 -0.101 0.000 2.468 56 G HA2 0.495 4.455 3.960 -0.000 0.000 0.315 56 G HA3 0.495 4.455 3.960 -0.000 0.000 0.315 56 G C -0.400 174.420 174.900 -0.134 0.000 1.203 56 G CA -0.802 44.205 45.100 -0.155 0.000 0.962 56 G HN 0.689 nan 8.290 nan 0.000 0.476 57 Y N 2.204 122.481 120.300 -0.038 0.000 2.717 57 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 57 Y C 0.592 176.477 175.900 -0.025 0.000 1.217 57 Y CA -1.390 56.692 58.100 -0.030 0.000 1.506 57 Y CB 0.356 38.801 38.460 -0.025 0.000 1.268 57 Y HN 0.554 nan 8.280 nan 0.000 0.561 58 D N 2.351 122.808 120.400 0.095 0.000 2.430 58 D HA 0.036 4.675 4.640 -0.000 0.000 0.285 58 D C 0.687 177.048 176.300 0.102 0.000 1.210 58 D CA 0.227 54.250 54.000 0.039 0.000 1.080 58 D CB 0.128 40.939 40.800 0.018 0.000 1.134 58 D HN 0.719 nan 8.370 nan 0.000 0.562 59 E N -0.646 119.586 120.200 0.054 0.000 2.070 59 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 59 E C 0.881 177.518 176.600 0.062 0.000 1.004 59 E CA 1.383 57.815 56.400 0.054 0.000 0.805 59 E CB -0.405 29.310 29.700 0.025 0.000 0.744 59 E HN 0.386 nan 8.360 nan 0.000 0.451 60 N N 0.748 119.478 118.700 0.050 0.000 2.346 60 N HA 0.074 4.814 4.740 -0.000 0.000 0.225 60 N C -0.142 175.390 175.510 0.036 0.000 1.144 60 N CA 0.162 53.233 53.050 0.035 0.000 0.837 60 N CB 0.653 39.153 38.487 0.022 0.000 1.069 60 N HN 0.061 nan 8.380 nan 0.000 0.487 61 M N -1.262 118.380 119.600 0.069 0.000 2.856 61 M HA -0.240 4.240 4.480 -0.000 0.000 0.189 61 M C -0.354 175.977 176.300 0.051 0.000 0.612 61 M CA 0.183 55.509 55.300 0.043 0.000 0.673 61 M CB -2.915 29.652 32.600 -0.055 0.000 2.440 61 M HN 0.218 nan 8.290 nan 0.000 0.437 62 N N 0.773 119.513 118.700 0.066 0.000 2.475 62 N HA 0.274 5.013 4.740 -0.000 0.000 0.267 62 N C -0.396 175.162 175.510 0.080 0.000 1.169 62 N CA 0.562 53.643 53.050 0.052 0.000 0.947 62 N CB 0.751 39.260 38.487 0.037 0.000 1.061 62 N HN 0.176 nan 8.380 nan 0.000 0.466 63 T N 3.757 118.349 114.554 0.063 0.000 2.837 63 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 63 T C 0.363 175.070 174.700 0.011 0.000 0.984 63 T CA -0.391 61.750 62.100 0.069 0.000 1.049 63 T CB 0.462 69.382 68.868 0.085 0.000 0.947 63 T HN 0.291 nan 8.240 nan 0.000 0.472 64 I N 2.946 123.508 120.570 -0.014 0.000 2.336 64 I HA 0.388 4.557 4.170 -0.000 0.000 0.292 64 I C 0.471 176.529 176.117 -0.099 0.000 0.991 64 I CA -0.825 60.445 61.300 -0.050 0.000 1.227 64 I CB 1.232 39.204 38.000 -0.047 0.000 1.366 64 I HN 0.328 nan 8.210 nan 0.000 0.466 65 R N 3.919 124.334 120.500 -0.141 0.000 2.265 65 R HA 0.414 4.754 4.340 -0.000 0.000 0.314 65 R C 0.054 176.174 176.300 -0.301 0.000 1.053 65 R CA -0.152 55.803 56.100 -0.242 0.000 0.931 65 R CB 1.234 31.365 30.300 -0.281 0.000 1.024 65 R HN 0.751 nan 8.270 nan 0.000 0.457 66 T N -0.813 113.540 114.554 -0.334 0.000 2.910 66 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 66 T C -0.985 173.456 174.700 -0.432 0.000 1.050 66 T CA -0.712 61.226 62.100 -0.270 0.000 1.011 66 T CB 1.069 69.861 68.868 -0.128 0.000 1.195 66 T HN 0.360 nan 8.240 nan 0.000 0.540 67 Y N 0.490 120.740 120.300 -0.084 0.000 2.477 67 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 67 Y C 0.026 176.075 175.900 0.248 0.000 0.981 67 Y CA -0.713 57.425 58.100 0.064 0.000 1.033 67 Y CB 2.401 40.864 38.460 0.004 0.000 1.245 67 Y HN 0.887 nan 8.280 nan 0.000 0.455 68 Q N 1.164 121.219 119.800 0.425 0.000 2.456 68 Q HA 0.888 5.228 4.340 -0.000 0.000 0.283 68 Q C -2.102 173.930 176.000 0.053 0.000 1.084 68 Q CA -1.308 54.642 55.803 0.245 0.000 0.801 68 Q CB 3.281 32.066 28.738 0.079 0.000 1.434 68 Q HN 0.474 nan 8.270 nan 0.000 0.419 69 V N 0.112 119.856 119.914 -0.282 0.000 2.891 69 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 69 V C -1.839 174.051 176.094 -0.340 0.000 1.171 69 V CA -0.383 61.638 62.300 -0.466 0.000 0.943 69 V CB 2.087 33.219 31.823 -1.151 0.000 1.037 69 V HN 1.069 nan 8.190 nan 0.000 0.427 70 c N 6.310 124.777 118.600 -0.222 0.000 3.235 70 c HA 0.473 5.043 4.570 -0.000 0.000 0.198 70 c C 0.005 174.037 174.090 -0.096 0.000 1.527 70 c CA -0.583 55.659 56.329 -0.145 0.000 1.167 70 c CB -1.009 41.457 42.510 -0.074 0.000 1.938 70 c HN 0.865 nan 8.230 nan 0.000 0.593 71 N N 1.293 119.914 118.700 -0.130 0.000 3.052 71 N HA 0.113 4.853 4.740 -0.000 0.000 0.302 71 N C 1.280 176.741 175.510 -0.082 0.000 1.332 71 N CA 0.059 53.065 53.050 -0.073 0.000 1.129 71 N CB 0.891 39.326 38.487 -0.086 0.000 1.436 71 N HN 0.496 nan 8.380 nan 0.000 0.536 72 V N -0.550 119.305 119.914 -0.098 0.000 2.626 72 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 72 V C 0.756 176.624 176.094 -0.377 0.000 1.067 72 V CA 1.310 63.459 62.300 -0.252 0.000 1.081 72 V CB -0.474 31.148 31.823 -0.336 0.000 0.686 72 V HN 0.316 nan 8.190 nan 0.000 0.468 73 F N 0.294 120.225 119.950 -0.032 0.000 2.916 73 F HA 0.359 4.886 4.527 -0.000 0.000 0.294 73 F C 0.741 176.528 175.800 -0.021 0.000 1.189 73 F CA -0.266 57.721 58.000 -0.021 0.000 1.369 73 F CB 0.049 39.037 39.000 -0.020 0.000 0.961 73 F HN 0.204 nan 8.300 nan 0.000 0.508 74 E N -0.566 119.659 120.200 0.041 0.000 2.317 74 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 74 E C -0.559 176.040 176.600 -0.002 0.000 0.885 74 E CA -0.783 55.634 56.400 0.028 0.000 0.760 74 E CB 2.106 31.814 29.700 0.014 0.000 1.227 74 E HN 0.115 nan 8.360 nan 0.000 0.434 75 S N 0.346 116.050 115.700 0.008 0.000 2.693 75 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 75 S C 0.202 174.808 174.600 0.010 0.000 1.192 75 S CA -0.510 57.692 58.200 0.004 0.000 0.994 75 S CB 1.194 64.401 63.200 0.010 0.000 1.012 75 S HN 0.523 nan 8.310 nan 0.000 0.550 76 S N 0.555 116.267 115.700 0.019 0.000 3.631 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.366 76 S C -0.231 174.397 174.600 0.046 0.000 0.993 76 S CA 0.455 58.676 58.200 0.035 0.000 1.167 76 S CB -1.519 61.697 63.200 0.028 0.000 0.909 76 S HN 0.711 nan 8.310 nan 0.000 0.478 77 Q N 1.242 121.072 119.800 0.049 0.000 2.293 77 Q HA 0.491 4.831 4.340 -0.000 0.000 0.251 77 Q C 0.410 176.482 176.000 0.120 0.000 0.930 77 Q CA -0.005 55.825 55.803 0.045 0.000 0.893 77 Q CB 0.920 29.654 28.738 -0.006 0.000 1.215 77 Q HN 0.472 nan 8.270 nan 0.000 0.425 78 N N 2.771 121.555 118.700 0.139 0.000 2.839 78 N HA 0.094 4.834 4.740 -0.000 0.000 0.230 78 N C -1.758 173.950 175.510 0.331 0.000 1.388 78 N CA -0.191 53.020 53.050 0.269 0.000 0.747 78 N CB 0.365 39.029 38.487 0.296 0.000 1.411 78 N HN 0.332 nan 8.380 nan 0.000 0.556 79 N N 1.763 120.597 118.700 0.224 0.000 2.444 79 N HA 0.298 5.037 4.740 -0.000 0.000 0.262 79 N C -0.943 174.833 175.510 0.444 0.000 0.974 79 N CA -0.116 53.079 53.050 0.241 0.000 0.933 79 N CB 0.823 39.254 38.487 -0.094 0.000 1.137 79 N HN 0.325 nan 8.380 nan 0.000 0.498 80 W N 1.785 123.245 121.300 0.266 0.000 2.570 80 W HA 0.545 5.205 4.660 -0.000 0.000 0.337 80 W C -0.172 176.402 176.519 0.092 0.000 1.067 80 W CA -0.699 56.763 57.345 0.194 0.000 1.229 80 W CB 0.978 30.491 29.460 0.088 0.000 1.355 80 W HN 0.219 nan 8.180 nan 0.000 0.555 81 L N 4.000 125.244 121.223 0.035 0.000 2.409 81 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 81 L C -0.751 176.111 176.870 -0.013 0.000 0.980 81 L CA -1.110 53.603 54.840 -0.212 0.000 0.826 81 L CB 1.382 42.868 42.059 -0.955 0.000 1.268 81 L HN 0.501 nan 8.230 nan 0.000 0.407 82 R N 2.555 123.110 120.500 0.091 0.000 2.599 82 R HA 0.696 5.035 4.340 -0.000 0.000 0.295 82 R C -0.462 175.752 176.300 -0.143 0.000 0.963 82 R CA -0.108 56.020 56.100 0.046 0.000 0.883 82 R CB 1.541 31.988 30.300 0.246 0.000 1.171 82 R HN 0.848 nan 8.270 nan 0.000 0.450 83 T N 0.452 114.767 114.554 -0.397 0.000 2.732 83 T HA 0.272 4.622 4.350 -0.000 0.000 0.287 83 T C 0.281 174.880 174.700 -0.169 0.000 0.993 83 T CA -0.583 60.959 62.100 -0.931 0.000 0.966 83 T CB 0.748 69.101 68.868 -0.858 0.000 1.047 83 T HN 0.501 nan 8.240 nan 0.000 0.527 84 K N -0.347 119.995 120.400 -0.096 0.000 2.149 84 K HA 0.302 4.622 4.320 -0.000 0.000 0.245 84 K C -0.037 176.629 176.600 0.111 0.000 1.024 84 K CA -0.579 55.831 56.287 0.206 0.000 0.899 84 K CB 0.144 32.798 32.500 0.257 0.000 1.038 84 K HN 0.544 nan 8.250 nan 0.000 0.496 85 F N 1.962 121.856 119.950 -0.094 0.000 2.572 85 F HA 0.109 4.636 4.527 -0.000 0.000 0.370 85 F C -0.179 175.359 175.800 -0.436 0.000 1.103 85 F CA 0.180 57.822 58.000 -0.596 0.000 1.286 85 F CB 0.199 38.962 39.000 -0.395 0.000 1.105 85 F HN 0.213 nan 8.300 nan 0.000 0.583 86 I N 7.155 126.962 120.570 -1.272 0.000 2.418 86 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 86 I C -0.264 175.053 176.117 -1.333 0.000 1.008 86 I CA -0.868 59.788 61.300 -1.074 0.000 1.104 86 I CB 1.570 38.912 38.000 -1.097 0.000 1.264 86 I HN 0.510 nan 8.210 nan 0.000 0.438 87 R N 4.495 124.537 120.500 -0.764 0.000 2.491 87 R HA 0.185 4.525 4.340 -0.000 0.000 0.283 87 R C 1.239 177.340 176.300 -0.331 0.000 1.072 87 R CA -0.330 55.463 56.100 -0.512 0.000 1.048 87 R CB 0.966 31.164 30.300 -0.169 0.000 0.983 87 R HN 0.580 nan 8.270 nan 0.000 0.450 88 R N 2.362 122.737 120.500 -0.207 0.000 2.193 88 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 88 R C -0.033 176.204 176.300 -0.106 0.000 1.055 88 R CA 0.613 56.684 56.100 -0.049 0.000 0.995 88 R CB 0.152 30.440 30.300 -0.021 0.000 0.893 88 R HN 0.591 nan 8.270 nan 0.000 0.459 89 R N -0.460 119.993 120.500 -0.079 0.000 3.184 89 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 89 R C 0.721 176.942 176.300 -0.132 0.000 0.907 89 R CA 0.360 56.434 56.100 -0.043 0.000 0.618 89 R CB -1.783 28.551 30.300 0.057 0.000 1.016 89 R HN 0.769 nan 8.270 nan 0.000 0.469 90 G N -1.725 106.966 108.800 -0.183 0.000 2.358 90 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.224 90 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.224 90 G C 0.400 175.089 174.900 -0.352 0.000 1.073 90 G CA 0.100 45.071 45.100 -0.215 0.000 0.635 90 G HN 0.943 nan 8.290 nan 0.000 0.509 91 A N -0.181 122.248 122.820 -0.651 0.000 2.507 91 A HA 0.552 4.872 4.320 -0.000 0.000 0.235 91 A C 0.771 178.128 177.584 -0.380 0.000 1.070 91 A CA 1.525 53.188 52.037 -0.624 0.000 0.768 91 A CB 0.100 18.584 19.000 -0.861 0.000 1.011 91 A HN 0.722 nan 8.150 nan 0.000 0.502 92 H N -0.492 118.420 119.070 -0.263 0.000 2.885 92 H HA 0.263 4.819 4.556 -0.000 0.000 0.260 92 H C 0.633 175.800 175.328 -0.269 0.000 0.985 92 H CA 0.591 56.512 56.048 -0.211 0.000 1.210 92 H CB 0.389 30.068 29.762 -0.139 0.000 1.466 92 H HN 0.627 nan 8.280 nan 0.000 0.493 93 R N 1.277 121.669 120.500 -0.181 0.000 2.561 93 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 93 R C -1.481 174.519 176.300 -0.501 0.000 0.969 93 R CA -0.567 55.319 56.100 -0.357 0.000 0.879 93 R CB 0.996 31.163 30.300 -0.222 0.000 1.178 93 R HN -0.043 nan 8.270 nan 0.000 0.445 94 I N 3.667 123.651 120.570 -0.977 0.000 2.441 94 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 94 I C -0.413 175.046 176.117 -1.097 0.000 0.994 94 I CA -0.803 59.880 61.300 -1.029 0.000 1.144 94 I CB 1.638 38.662 38.000 -1.627 0.000 1.314 94 I HN 0.752 nan 8.210 nan 0.000 0.445 95 H N 3.482 122.106 119.070 -0.744 0.000 2.492 95 H HA 0.658 5.214 4.556 -0.000 0.000 0.345 95 H C -0.701 174.252 175.328 -0.624 0.000 1.136 95 H CA -0.519 55.043 56.048 -0.809 0.000 1.202 95 H CB 2.199 31.126 29.762 -1.391 0.000 1.524 95 H HN 0.228 nan 8.280 nan 0.000 0.506 96 V N 2.545 122.377 119.914 -0.138 0.000 2.483 96 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 96 V C -0.295 175.949 176.094 0.250 0.000 1.027 96 V CA -0.828 61.538 62.300 0.110 0.000 0.855 96 V CB 1.659 33.615 31.823 0.222 0.000 0.995 96 V HN 0.771 nan 8.190 nan 0.000 0.424 97 E N 5.198 125.615 120.200 0.361 0.000 2.158 97 E HA 0.687 5.037 4.350 -0.000 0.000 0.271 97 E C -1.376 175.437 176.600 0.354 0.000 0.911 97 E CA -0.682 55.946 56.400 0.380 0.000 0.767 97 E CB 1.578 31.540 29.700 0.436 0.000 1.120 97 E HN 0.667 nan 8.360 nan 0.000 0.405 98 M N 3.624 123.447 119.600 0.372 0.000 2.326 98 M HA 0.404 4.884 4.480 -0.000 0.000 0.306 98 M C -0.884 175.688 176.300 0.453 0.000 1.054 98 M CA -0.609 54.939 55.300 0.414 0.000 0.922 98 M CB 2.326 35.236 32.600 0.517 0.000 1.632 98 M HN 0.175 nan 8.290 nan 0.000 0.436 99 K N 3.637 124.243 120.400 0.345 0.000 2.345 99 K HA 0.790 5.110 4.320 -0.000 0.000 0.255 99 K C -1.444 175.323 176.600 0.280 0.000 0.934 99 K CA -0.526 55.893 56.287 0.221 0.000 0.801 99 K CB 1.866 34.426 32.500 0.101 0.000 1.137 99 K HN 0.591 nan 8.250 nan 0.000 0.424 100 F N -1.641 118.361 119.950 0.086 0.000 2.693 100 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 100 F C -0.908 174.937 175.800 0.076 0.000 1.129 100 F CA -1.087 56.954 58.000 0.068 0.000 0.948 100 F CB 1.523 40.595 39.000 0.120 0.000 1.315 100 F HN 0.310 nan 8.300 nan 0.000 0.447 101 S N 1.251 117.057 115.700 0.176 0.000 2.500 101 S HA 0.870 5.340 4.470 -0.000 0.000 0.301 101 S C -1.751 172.982 174.600 0.222 0.000 1.092 101 S CA -0.448 57.805 58.200 0.088 0.000 1.030 101 S CB 1.597 64.813 63.200 0.027 0.000 1.031 101 S HN 0.770 nan 8.310 nan 0.000 0.483 102 V N 4.436 124.473 119.914 0.204 0.000 2.656 102 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 102 V C -0.053 176.100 176.094 0.097 0.000 1.051 102 V CA -1.009 61.406 62.300 0.191 0.000 0.893 102 V CB 1.790 33.776 31.823 0.272 0.000 0.999 102 V HN 0.938 nan 8.190 nan 0.000 0.426 103 R N 2.634 123.169 120.500 0.059 0.000 2.308 103 R HA 0.317 4.657 4.340 -0.000 0.000 0.305 103 R C -0.429 175.891 176.300 0.034 0.000 1.053 103 R CA -0.226 55.896 56.100 0.036 0.000 0.957 103 R CB 0.561 30.873 30.300 0.021 0.000 1.022 103 R HN 0.671 nan 8.270 nan 0.000 0.461 104 D N 3.422 123.842 120.400 0.033 0.000 2.424 104 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 104 D C 0.753 177.063 176.300 0.018 0.000 1.134 104 D CA -0.227 53.791 54.000 0.030 0.000 0.881 104 D CB 0.949 41.765 40.800 0.027 0.000 1.191 104 D HN 0.617 nan 8.370 nan 0.000 0.445 105 c N 1.271 119.876 118.600 0.010 0.000 2.401 105 c HA -0.189 4.381 4.570 -0.000 0.000 0.276 105 c C 2.676 176.768 174.090 0.003 0.000 1.233 105 c CA 1.481 57.806 56.329 -0.007 0.000 1.753 105 c CB -0.956 41.546 42.510 -0.014 0.000 2.029 105 c HN 0.767 nan 8.230 nan 0.000 0.478 106 S N 1.102 116.809 115.700 0.012 0.000 2.507 106 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 106 S C 1.508 176.121 174.600 0.022 0.000 0.988 106 S CA 1.372 59.582 58.200 0.016 0.000 0.944 106 S CB -0.557 62.652 63.200 0.016 0.000 0.762 106 S HN 0.772 nan 8.310 nan 0.000 0.526 107 S N 0.407 116.121 115.700 0.023 0.000 2.575 107 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 107 S C 0.321 174.944 174.600 0.039 0.000 0.966 107 S CA -0.654 57.563 58.200 0.027 0.000 0.911 107 S CB -0.587 62.627 63.200 0.024 0.000 0.780 107 S HN 0.539 nan 8.310 nan 0.000 0.514 108 I N 3.061 123.660 120.570 0.048 0.000 2.321 108 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 108 I C -2.596 173.588 176.117 0.113 0.000 0.998 108 I CA -2.719 58.633 61.300 0.087 0.000 1.227 108 I CB 1.478 39.526 38.000 0.080 0.000 1.368 108 I HN -0.032 nan 8.210 nan 0.000 0.466 109 P HA 0.064 nan 4.420 nan 0.000 0.268 109 P C 0.243 177.654 177.300 0.184 0.000 1.205 109 P CA 0.206 63.369 63.100 0.105 0.000 0.771 109 P CB 0.605 32.340 31.700 0.059 0.000 0.858 110 S N -1.125 114.662 115.700 0.145 0.000 3.402 110 S HA -0.155 4.315 4.470 -0.000 0.000 0.329 110 S C 0.516 175.284 174.600 0.279 0.000 1.194 110 S CA 0.584 58.900 58.200 0.193 0.000 0.951 110 S CB -1.784 61.519 63.200 0.171 0.000 0.975 110 S HN 0.569 nan 8.310 nan 0.000 0.574 111 V N 3.262 123.277 119.914 0.168 0.000 2.644 111 V HA 0.186 4.306 4.120 -0.000 0.000 0.305 111 V C -1.163 174.901 176.094 -0.050 0.000 1.053 111 V CA -0.991 61.307 62.300 -0.003 0.000 1.186 111 V CB 0.499 32.305 31.823 -0.028 0.000 0.895 111 V HN 0.260 nan 8.190 nan 0.000 0.490 112 P HA 0.246 nan 4.420 nan 0.000 0.276 112 P C 0.926 178.178 177.300 -0.079 0.000 1.244 112 P CA 0.114 63.154 63.100 -0.100 0.000 0.801 112 P CB 1.015 32.617 31.700 -0.162 0.000 1.006 113 G N 0.958 109.735 108.800 -0.038 0.000 2.532 113 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.222 113 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.222 113 G C 1.296 176.177 174.900 -0.031 0.000 1.102 113 G CA 1.148 46.233 45.100 -0.025 0.000 0.742 113 G HN 0.637 nan 8.290 nan 0.000 0.577 114 S N -1.586 114.084 115.700 -0.050 0.000 2.575 114 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 114 S C 1.150 175.728 174.600 -0.038 0.000 0.966 114 S CA -0.039 58.141 58.200 -0.034 0.000 0.911 114 S CB -0.538 62.639 63.200 -0.038 0.000 0.780 114 S HN 0.327 nan 8.310 nan 0.000 0.514 115 c N 2.493 121.048 118.600 -0.076 0.000 2.642 115 c HA 0.593 5.162 4.570 -0.000 0.000 0.420 115 c C 0.205 174.287 174.090 -0.014 0.000 1.349 115 c CA -0.067 56.212 56.329 -0.084 0.000 1.821 115 c CB -0.532 41.904 42.510 -0.123 0.000 2.637 115 c HN 0.557 nan 8.230 nan 0.000 0.605 116 K N 2.126 122.528 120.400 0.004 0.000 2.395 116 K HA 0.458 4.778 4.320 -0.000 0.000 0.247 116 K C -0.008 176.605 176.600 0.021 0.000 0.973 116 K CA -0.292 56.034 56.287 0.065 0.000 0.828 116 K CB 1.302 33.929 32.500 0.211 0.000 1.272 116 K HN 0.764 nan 8.250 nan 0.000 0.439 117 E N -0.414 119.819 120.200 0.055 0.000 3.191 117 E HA 0.155 4.505 4.350 -0.000 0.000 0.192 117 E C -0.731 175.916 176.600 0.079 0.000 0.972 117 E CA -0.541 55.891 56.400 0.053 0.000 1.266 117 E CB 0.681 30.417 29.700 0.059 0.000 1.076 117 E HN 0.564 nan 8.360 nan 0.000 0.462 118 T N -1.407 113.183 114.554 0.060 0.000 2.887 118 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 118 T C -0.487 174.188 174.700 -0.042 0.000 1.087 118 T CA -0.868 61.247 62.100 0.025 0.000 1.009 118 T CB 1.455 70.358 68.868 0.058 0.000 1.203 118 T HN 0.249 nan 8.240 nan 0.000 0.518 119 F N -1.006 118.865 119.950 -0.133 0.000 2.650 119 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 119 F C -1.255 174.540 175.800 -0.008 0.000 1.091 119 F CA -1.272 56.627 58.000 -0.169 0.000 0.962 119 F CB 1.203 40.157 39.000 -0.076 0.000 1.363 119 F HN 0.456 nan 8.300 nan 0.000 0.482 120 N N 1.274 120.070 118.700 0.159 0.000 2.314 120 N HA 0.577 5.316 4.740 -0.000 0.000 0.304 120 N C -1.829 173.590 175.510 -0.151 0.000 1.073 120 N CA -0.518 52.453 53.050 -0.132 0.000 0.822 120 N CB 2.247 40.629 38.487 -0.175 0.000 1.280 120 N HN 0.829 nan 8.380 nan 0.000 0.489 121 L N 2.096 123.111 121.223 -0.345 0.000 2.329 121 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 121 L C -1.572 174.982 176.870 -0.527 0.000 1.014 121 L CA -0.360 54.301 54.840 -0.299 0.000 0.814 121 L CB 0.631 42.617 42.059 -0.122 0.000 1.257 121 L HN 0.460 nan 8.230 nan 0.000 0.424 122 Y N 3.547 123.689 120.300 -0.264 0.000 2.605 122 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 122 Y C -0.857 175.071 175.900 0.046 0.000 1.036 122 Y CA -0.481 57.572 58.100 -0.079 0.000 1.065 122 Y CB 1.882 40.350 38.460 0.014 0.000 1.288 122 Y HN 0.631 nan 8.280 nan 0.000 0.481 123 Y N -0.737 119.633 120.300 0.116 0.000 2.605 123 Y HA 0.771 5.321 4.550 -0.000 0.000 0.343 123 Y C -2.034 173.963 175.900 0.161 0.000 1.036 123 Y CA -2.000 56.142 58.100 0.070 0.000 1.065 123 Y CB 1.979 40.017 38.460 -0.705 0.000 1.288 123 Y HN 0.572 nan 8.280 nan 0.000 0.481 124 Y N 0.951 121.240 120.300 -0.018 0.000 2.330 124 Y HA 0.420 4.970 4.550 -0.000 0.000 0.324 124 Y C -1.347 174.568 175.900 0.026 0.000 1.093 124 Y CA -0.897 56.942 58.100 -0.435 0.000 1.103 124 Y CB 1.678 39.240 38.460 -1.497 0.000 1.183 124 Y HN 0.839 nan 8.280 nan 0.000 0.433 125 E N 4.221 124.195 120.200 -0.376 0.000 2.331 125 E HA 0.704 5.053 4.350 -0.000 0.000 0.272 125 E C -0.933 175.479 176.600 -0.314 0.000 1.036 125 E CA -0.346 55.971 56.400 -0.138 0.000 0.864 125 E CB 1.244 30.897 29.700 -0.077 0.000 1.035 125 E HN 0.669 nan 8.360 nan 0.000 0.408 126 A N 2.421 125.255 122.820 0.022 0.000 2.549 126 A HA 0.264 4.584 4.320 -0.000 0.000 0.297 126 A C -0.361 177.340 177.584 0.195 0.000 1.061 126 A CA -0.720 51.363 52.037 0.077 0.000 0.690 126 A CB 1.349 20.480 19.000 0.219 0.000 1.287 126 A HN 0.623 nan 8.150 nan 0.000 0.402 127 D N 0.006 120.489 120.400 0.138 0.000 2.347 127 D HA 0.192 4.831 4.640 -0.000 0.000 0.213 127 D C 0.061 176.534 176.300 0.289 0.000 0.985 127 D CA 1.803 55.936 54.000 0.222 0.000 0.879 127 D CB -0.031 40.889 40.800 0.200 0.000 0.919 127 D HN 0.510 nan 8.370 nan 0.000 0.526 128 F N -1.407 118.460 119.950 -0.138 0.000 2.985 128 F HA 0.314 4.841 4.527 -0.000 0.000 0.322 128 F C -0.908 174.360 175.800 -0.887 0.000 1.187 128 F CA -1.477 56.195 58.000 -0.547 0.000 0.910 128 F CB 0.589 39.419 39.000 -0.284 0.000 1.411 128 F HN -0.438 nan 8.300 nan 0.000 0.492 129 D N 1.720 121.491 120.400 -1.048 0.000 2.545 129 D HA 0.230 4.870 4.640 -0.000 0.000 0.227 129 D C 0.521 176.585 176.300 -0.392 0.000 1.150 129 D CA 0.070 53.616 54.000 -0.758 0.000 1.046 129 D CB -0.018 40.538 40.800 -0.406 0.000 1.098 129 D HN 0.615 nan 8.370 nan 0.000 0.502 130 L N 0.444 121.338 121.223 -0.549 0.000 2.640 130 L HA 0.536 4.876 4.340 -0.000 0.000 0.230 130 L C 1.023 177.825 176.870 -0.113 0.000 1.123 130 L CA -0.524 54.009 54.840 -0.512 0.000 0.900 130 L CB -0.651 40.880 42.059 -0.880 0.000 1.146 130 L HN 0.100 nan 8.230 nan 0.000 0.484 131 A N 0.588 123.391 122.820 -0.028 0.000 2.366 131 A HA 0.651 4.970 4.320 -0.000 0.000 0.249 131 A C 0.681 178.247 177.584 -0.031 0.000 1.084 131 A CA 0.543 52.501 52.037 -0.132 0.000 0.794 131 A CB -0.005 18.642 19.000 -0.588 0.000 1.034 131 A HN 0.528 nan 8.150 nan 0.000 0.491 132 T N -1.586 112.968 114.554 -0.001 0.000 2.626 132 T HA 0.433 4.783 4.350 -0.000 0.000 0.279 132 T C 0.739 175.515 174.700 0.126 0.000 0.983 132 T CA -0.504 61.636 62.100 0.067 0.000 1.059 132 T CB 0.805 69.716 68.868 0.072 0.000 1.396 132 T HN 0.463 nan 8.240 nan 0.000 0.519 133 K N 0.458 120.961 120.400 0.171 0.000 2.209 133 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 133 K C 1.888 178.715 176.600 0.379 0.000 1.048 133 K CA 1.857 58.305 56.287 0.268 0.000 0.940 133 K CB -0.293 32.321 32.500 0.191 0.000 0.729 133 K HN 0.811 nan 8.250 nan 0.000 0.451 134 T N -3.027 111.670 114.554 0.237 0.000 2.975 134 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 134 T C 0.021 174.724 174.700 0.005 0.000 1.003 134 T CA -0.516 61.711 62.100 0.212 0.000 0.932 134 T CB 0.086 69.044 68.868 0.150 0.000 1.087 134 T HN -0.004 nan 8.240 nan 0.000 0.512 135 F N 3.564 123.371 119.950 -0.239 0.000 2.540 135 F HA 0.637 5.164 4.527 -0.000 0.000 0.317 135 F C -2.753 172.682 175.800 -0.608 0.000 1.104 135 F CA -2.471 55.285 58.000 -0.407 0.000 0.913 135 F CB 2.090 40.928 39.000 -0.271 0.000 1.170 135 F HN -0.201 nan 8.300 nan 0.000 0.450 136 P HA 0.090 nan 4.420 nan 0.000 0.274 136 P C -0.936 175.585 177.300 -1.298 0.000 1.256 136 P CA -0.298 61.582 63.100 -2.034 0.000 0.795 136 P CB 0.624 30.873 31.700 -2.418 0.000 1.038 137 N N -0.212 117.919 118.700 -0.949 0.000 2.381 137 N HA -0.030 4.710 4.740 -0.000 0.000 0.241 137 N C -0.313 174.728 175.510 -0.781 0.000 1.279 137 N CA 0.279 52.935 53.050 -0.656 0.000 0.896 137 N CB -0.174 38.093 38.487 -0.367 0.000 1.118 137 N HN 0.469 nan 8.380 nan 0.000 0.438 138 W N 2.349 123.223 121.300 -0.710 0.000 1.611 138 W HA 0.336 4.996 4.660 -0.000 0.000 0.395 138 W C 0.395 176.103 176.519 -1.351 0.000 0.698 138 W CA -0.390 56.150 57.345 -1.341 0.000 1.845 138 W CB -0.508 28.030 29.460 -1.536 0.000 1.818 138 W HN 0.261 nan 8.180 nan 0.000 0.270 139 M N -1.443 117.707 119.600 -0.750 0.000 2.643 139 M HA 0.366 4.846 4.480 -0.000 0.000 0.276 139 M C -0.795 175.485 176.300 -0.033 0.000 1.200 139 M CA -0.973 54.148 55.300 -0.298 0.000 0.863 139 M CB 1.734 34.263 32.600 -0.117 0.000 1.711 139 M HN 0.004 nan 8.290 nan 0.000 0.492 140 E N 2.398 122.659 120.200 0.101 0.000 2.465 140 E HA -0.009 4.341 4.350 -0.000 0.000 0.260 140 E C -0.337 176.321 176.600 0.096 0.000 0.980 140 E CA 0.471 56.988 56.400 0.197 0.000 0.927 140 E CB 0.367 30.254 29.700 0.311 0.000 0.934 140 E HN 0.768 nan 8.360 nan 0.000 0.459 141 N N 4.380 123.120 118.700 0.067 0.000 2.471 141 N HA -0.116 4.624 4.740 -0.000 0.000 0.286 141 N C -2.282 173.187 175.510 -0.068 0.000 1.327 141 N CA 0.656 53.699 53.050 -0.012 0.000 0.657 141 N CB -0.017 38.466 38.487 -0.006 0.000 0.901 141 N HN 0.434 nan 8.380 nan 0.000 0.531 142 P HA 0.078 nan 4.420 nan 0.000 0.245 142 P C 0.246 177.430 177.300 -0.193 0.000 1.203 142 P CA 0.293 63.282 63.100 -0.184 0.000 0.792 142 P CB -0.000 31.503 31.700 -0.329 0.000 0.997 143 W N 1.121 122.313 121.300 -0.181 0.000 2.190 143 W HA 0.238 4.897 4.660 -0.000 0.000 0.330 143 W C 0.538 177.012 176.519 -0.076 0.000 1.299 143 W CA -0.145 57.134 57.345 -0.111 0.000 1.215 143 W CB 0.602 29.961 29.460 -0.169 0.000 1.147 143 W HN -0.292 nan 8.180 nan 0.000 0.563 144 V N 4.918 124.802 119.914 -0.049 0.000 2.427 144 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 144 V C -0.102 175.999 176.094 0.013 0.000 1.034 144 V CA -1.269 60.934 62.300 -0.160 0.000 0.893 144 V CB 0.974 32.492 31.823 -0.508 0.000 0.982 144 V HN 0.511 nan 8.190 nan 0.000 0.452 145 K N 4.704 125.140 120.400 0.061 0.000 2.297 145 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 145 K C 0.359 176.845 176.600 -0.190 0.000 1.053 145 K CA -0.383 55.763 56.287 -0.237 0.000 0.940 145 K CB 1.701 34.078 32.500 -0.204 0.000 1.019 145 K HN 0.695 nan 8.250 nan 0.000 0.475 146 V N 2.689 122.461 119.914 -0.236 0.000 2.331 146 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 146 V C 0.513 176.532 176.094 -0.126 0.000 1.034 146 V CA 1.133 63.367 62.300 -0.110 0.000 1.027 146 V CB -0.313 31.456 31.823 -0.089 0.000 0.667 146 V HN 0.943 nan 8.190 nan 0.000 0.457 147 D N -2.800 117.473 120.400 -0.212 0.000 2.807 147 D HA 0.184 4.824 4.640 -0.000 0.000 0.279 147 D C -1.054 175.098 176.300 -0.248 0.000 1.247 147 D CA -0.332 53.560 54.000 -0.180 0.000 0.749 147 D CB 1.502 42.230 40.800 -0.120 0.000 1.264 147 D HN 0.035 nan 8.370 nan 0.000 0.421 148 T N 1.636 116.071 114.554 -0.199 0.000 2.780 148 T HA 0.471 4.821 4.350 -0.000 0.000 0.294 148 T C 0.055 174.586 174.700 -0.282 0.000 0.949 148 T CA -0.459 61.514 62.100 -0.211 0.000 1.074 148 T CB 0.291 69.096 68.868 -0.106 0.000 0.910 148 T HN 0.152 nan 8.240 nan 0.000 0.501 149 I N 3.149 123.397 120.570 -0.537 0.000 2.336 149 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 149 I C 0.421 176.256 176.117 -0.469 0.000 0.991 149 I CA -0.986 59.920 61.300 -0.656 0.000 1.227 149 I CB 0.668 37.872 38.000 -1.326 0.000 1.366 149 I HN 0.655 nan 8.210 nan 0.000 0.466 150 A N 4.884 127.617 122.820 -0.144 0.000 2.384 150 A HA 0.889 5.208 4.320 -0.000 0.000 0.312 150 A C -0.148 177.598 177.584 0.271 0.000 1.113 150 A CA -0.696 51.369 52.037 0.047 0.000 0.779 150 A CB 1.436 20.459 19.000 0.038 0.000 1.307 150 A HN 0.785 nan 8.150 nan 0.000 0.436 151 A N 1.233 124.244 122.820 0.319 0.000 2.440 151 A HA 0.471 4.791 4.320 -0.000 0.000 0.251 151 A C 0.088 177.756 177.584 0.140 0.000 1.089 151 A CA -0.156 52.048 52.037 0.278 0.000 0.779 151 A CB -0.182 18.936 19.000 0.197 0.000 1.022 151 A HN 0.814 nan 8.150 nan 0.000 0.492 152 D N 0.373 120.829 120.400 0.093 0.000 2.356 152 D HA 0.147 4.787 4.640 -0.000 0.000 0.258 152 D C 0.963 177.279 176.300 0.027 0.000 1.279 152 D CA 0.020 54.050 54.000 0.051 0.000 1.016 152 D CB 0.427 41.246 40.800 0.031 0.000 1.107 152 D HN 0.655 nan 8.370 nan 0.000 0.544 153 E N -0.924 119.287 120.200 0.020 0.000 2.474 153 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 153 E C -0.322 176.278 176.600 -0.000 0.000 1.039 153 E CA 0.038 56.444 56.400 0.009 0.000 0.881 153 E CB 0.440 30.147 29.700 0.012 0.000 0.970 153 E HN 0.041 nan 8.360 nan 0.000 0.486 154 S N 1.867 117.566 115.700 -0.001 0.000 2.399 154 S HA 0.280 4.750 4.470 -0.000 0.000 0.301 154 S C -0.104 174.476 174.600 -0.033 0.000 1.093 154 S CA -0.132 58.063 58.200 -0.010 0.000 1.077 154 S CB 0.336 63.537 63.200 0.002 0.000 0.980 154 S HN 0.133 nan 8.310 nan 0.000 0.494 155 I N 3.005 123.553 120.570 -0.036 0.000 2.569 155 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 155 I C 0.616 176.707 176.117 -0.043 0.000 1.028 155 I CA -0.481 60.786 61.300 -0.055 0.000 1.082 155 I CB 2.162 40.135 38.000 -0.045 0.000 1.264 155 I HN 0.602 nan 8.210 nan 0.000 0.429 156 S N 5.545 121.214 115.700 -0.051 0.000 2.721 156 S HA 0.708 5.177 4.470 -0.000 0.000 0.296 156 S C -0.588 173.988 174.600 -0.040 0.000 1.093 156 S CA -0.733 57.445 58.200 -0.037 0.000 0.959 156 S CB 2.155 65.337 63.200 -0.030 0.000 1.301 156 S HN 0.641 nan 8.310 nan 0.000 0.550 157 Q N -0.470 119.310 119.800 -0.032 0.000 2.421 157 Q HA 0.734 5.074 4.340 -0.000 0.000 0.280 157 Q C -1.254 174.728 176.000 -0.030 0.000 1.085 157 Q CA -1.099 54.685 55.803 -0.033 0.000 0.807 157 Q CB 2.333 31.054 28.738 -0.027 0.000 1.405 157 Q HN 0.760 nan 8.270 nan 0.000 0.419 158 V N -2.578 117.316 119.914 -0.033 0.000 3.160 158 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 158 V C -1.486 174.584 176.094 -0.039 0.000 1.181 158 V CA -1.058 61.223 62.300 -0.031 0.000 1.047 158 V CB 2.178 33.983 31.823 -0.030 0.000 1.068 158 V HN 0.821 nan 8.190 nan 0.000 0.441 159 D N 1.043 121.419 120.400 -0.040 0.000 2.381 159 D HA 0.633 5.273 4.640 -0.000 0.000 0.235 159 D C -0.975 175.271 176.300 -0.090 0.000 1.068 159 D CA -0.182 53.785 54.000 -0.055 0.000 0.832 159 D CB 1.042 41.823 40.800 -0.031 0.000 1.101 159 D HN 0.738 nan 8.370 nan 0.000 0.515 160 L N 4.360 125.497 121.223 -0.143 0.000 2.406 160 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 160 L C 1.165 177.804 176.870 -0.386 0.000 0.980 160 L CA -0.661 54.042 54.840 -0.228 0.000 0.831 160 L CB 1.553 43.514 42.059 -0.162 0.000 1.253 160 L HN 0.749 nan 8.230 nan 0.000 0.406 161 G N 2.669 110.979 108.800 -0.816 0.000 2.536 161 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 161 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 161 G C 0.765 175.289 174.900 -0.627 0.000 1.152 161 G CA 0.327 44.703 45.100 -1.206 0.000 0.970 161 G HN 0.881 nan 8.290 nan 0.000 0.549 162 G N 0.276 108.925 108.800 -0.251 0.000 2.408 162 G HA2 0.294 4.253 3.960 -0.000 0.000 0.215 162 G HA3 0.294 4.253 3.960 -0.000 0.000 0.215 162 G C 1.009 175.864 174.900 -0.075 0.000 1.156 162 G CA 1.433 46.488 45.100 -0.074 0.000 0.793 162 G HN 0.808 nan 8.290 nan 0.000 0.535 163 R N -1.161 119.278 120.500 -0.101 0.000 2.691 163 R HA 0.585 4.925 4.340 -0.000 0.000 0.259 163 R C -1.141 175.119 176.300 -0.066 0.000 1.048 163 R CA -0.698 55.361 56.100 -0.068 0.000 1.086 163 R CB 2.282 32.545 30.300 -0.061 0.000 1.166 163 R HN 0.018 nan 8.270 nan 0.000 0.526 164 V N 3.202 123.089 119.914 -0.045 0.000 2.378 164 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 164 V C -0.461 175.611 176.094 -0.036 0.000 1.016 164 V CA -0.614 61.662 62.300 -0.040 0.000 0.840 164 V CB 1.180 32.985 31.823 -0.029 0.000 0.994 164 V HN 0.753 nan 8.190 nan 0.000 0.431 165 M N 4.948 124.524 119.600 -0.040 0.000 2.644 165 M HA 0.672 5.152 4.480 -0.000 0.000 0.316 165 M C -0.539 175.739 176.300 -0.037 0.000 1.200 165 M CA -0.834 54.445 55.300 -0.035 0.000 0.944 165 M CB 1.729 34.309 32.600 -0.034 0.000 1.691 165 M HN 0.362 nan 8.290 nan 0.000 0.471 166 K N 2.931 123.309 120.400 -0.036 0.000 2.379 166 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 166 K C -0.671 175.887 176.600 -0.071 0.000 1.044 166 K CA -0.112 56.147 56.287 -0.047 0.000 0.974 166 K CB 0.330 32.806 32.500 -0.039 0.000 0.962 166 K HN 0.784 nan 8.250 nan 0.000 0.474 167 I N -0.094 120.418 120.570 -0.097 0.000 2.608 167 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 167 I C -0.982 174.996 176.117 -0.231 0.000 1.049 167 I CA -1.054 60.147 61.300 -0.164 0.000 1.063 167 I CB 2.104 40.032 38.000 -0.120 0.000 1.248 167 I HN 0.351 nan 8.210 nan 0.000 0.424 168 N N 2.321 120.742 118.700 -0.465 0.000 2.472 168 N HA 0.668 5.408 4.740 -0.000 0.000 0.289 168 N C -1.162 174.101 175.510 -0.411 0.000 1.156 168 N CA -0.485 52.268 53.050 -0.494 0.000 0.940 168 N CB 1.980 39.985 38.487 -0.804 0.000 1.200 168 N HN 0.675 nan 8.380 nan 0.000 0.511 169 T N 1.020 115.495 114.554 -0.132 0.000 2.879 169 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 169 T C -1.270 173.532 174.700 0.170 0.000 0.993 169 T CA -0.648 61.486 62.100 0.057 0.000 0.975 169 T CB 1.087 69.987 68.868 0.054 0.000 0.981 169 T HN 0.266 nan 8.240 nan 0.000 0.439 170 E N 1.959 122.354 120.200 0.326 0.000 2.314 170 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 170 E C -1.161 175.607 176.600 0.280 0.000 0.884 170 E CA -0.689 55.893 56.400 0.304 0.000 0.753 170 E CB 2.847 32.777 29.700 0.384 0.000 1.213 170 E HN 0.345 nan 8.360 nan 0.000 0.432 171 V N 2.713 122.760 119.914 0.222 0.000 2.656 171 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 171 V C -0.094 176.102 176.094 0.169 0.000 1.051 171 V CA -0.919 61.519 62.300 0.230 0.000 0.893 171 V CB 2.052 34.035 31.823 0.267 0.000 0.999 171 V HN 0.452 nan 8.190 nan 0.000 0.426 172 R N 1.826 122.408 120.500 0.137 0.000 2.867 172 R HA 0.840 5.179 4.340 -0.000 0.000 0.268 172 R C -0.589 175.704 176.300 -0.011 0.000 1.014 172 R CA -0.588 55.557 56.100 0.075 0.000 0.946 172 R CB 2.316 32.658 30.300 0.069 0.000 1.208 172 R HN 0.937 nan 8.270 nan 0.000 0.477 173 S N 0.101 115.739 115.700 -0.103 0.000 2.627 173 S HA 0.885 5.355 4.470 -0.000 0.000 0.283 173 S C -0.802 173.672 174.600 -0.210 0.000 1.127 173 S CA -0.755 57.196 58.200 -0.415 0.000 0.863 173 S CB 1.810 64.478 63.200 -0.887 0.000 1.121 173 S HN 0.473 nan 8.310 nan 0.000 0.479 174 F N -1.957 117.728 119.950 -0.441 0.000 2.686 174 F HA 1.002 5.529 4.527 -0.000 0.000 0.311 174 F C -0.018 175.527 175.800 -0.424 0.000 1.128 174 F CA -0.225 57.552 58.000 -0.371 0.000 0.946 174 F CB 1.248 39.992 39.000 -0.427 0.000 1.336 174 F HN 1.189 nan 8.300 nan 0.000 0.457 175 G N 0.325 109.064 108.800 -0.103 0.000 2.337 175 G HA2 0.471 4.431 3.960 -0.000 0.000 0.298 175 G HA3 0.471 4.431 3.960 -0.000 0.000 0.298 175 G C -3.413 171.474 174.900 -0.023 0.000 1.335 175 G CA -0.892 44.122 45.100 -0.142 0.000 0.875 175 G HN 0.663 nan 8.290 nan 0.000 0.579 176 P HA 0.595 nan 4.420 nan 0.000 0.275 176 P C -0.722 176.552 177.300 -0.043 0.000 1.228 176 P CA -0.366 62.716 63.100 -0.030 0.000 0.786 176 P CB 1.635 33.349 31.700 0.024 0.000 0.927 177 V N 1.697 121.538 119.914 -0.121 0.000 2.513 177 V HA 0.240 4.360 4.120 -0.000 0.000 0.299 177 V C 1.037 177.051 176.094 -0.135 0.000 1.035 177 V CA 0.143 62.370 62.300 -0.122 0.000 0.889 177 V CB 1.650 33.322 31.823 -0.252 0.000 0.988 177 V HN 0.844 nan 8.190 nan 0.000 0.440 178 S N 3.592 119.247 115.700 -0.075 0.000 2.670 178 S HA 0.280 4.750 4.470 -0.000 0.000 0.241 178 S C 0.841 175.404 174.600 -0.062 0.000 1.077 178 S CA -0.492 57.656 58.200 -0.087 0.000 0.899 178 S CB 0.150 63.330 63.200 -0.034 0.000 0.835 178 S HN 0.611 nan 8.310 nan 0.000 0.481 179 R N 1.904 122.392 120.500 -0.020 0.000 2.893 179 R HA 0.262 4.601 4.340 -0.000 0.000 0.279 179 R C 0.646 176.965 176.300 0.032 0.000 1.076 179 R CA 0.395 56.505 56.100 0.017 0.000 1.203 179 R CB -0.019 30.300 30.300 0.031 0.000 1.137 179 R HN 0.357 nan 8.270 nan 0.000 0.541 180 N N -1.030 117.722 118.700 0.086 0.000 2.289 180 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 180 N C 0.645 176.186 175.510 0.052 0.000 1.016 180 N CA 1.094 54.204 53.050 0.100 0.000 0.872 180 N CB 0.158 38.763 38.487 0.198 0.000 0.973 180 N HN 0.629 nan 8.380 nan 0.000 0.433 181 G N -1.026 107.807 108.800 0.054 0.000 2.749 181 G HA2 0.602 4.562 3.960 -0.000 0.000 0.300 181 G HA3 0.602 4.562 3.960 -0.000 0.000 0.300 181 G C -1.704 173.058 174.900 -0.230 0.000 1.352 181 G CA -0.780 44.009 45.100 -0.517 0.000 0.789 181 G HN 0.147 nan 8.290 nan 0.000 0.509 182 F N -2.792 116.795 119.950 -0.605 0.000 2.807 182 F HA 0.753 5.280 4.527 -0.000 0.000 0.316 182 F C -2.212 173.352 175.800 -0.392 0.000 1.162 182 F CA -1.983 55.856 58.000 -0.267 0.000 0.910 182 F CB 0.929 39.917 39.000 -0.020 0.000 1.314 182 F HN 0.522 nan 8.300 nan 0.000 0.454 183 Y N 1.324 121.807 120.300 0.304 0.000 2.549 183 Y HA 0.803 5.353 4.550 -0.000 0.000 0.339 183 Y C -0.406 175.782 175.900 0.481 0.000 1.053 183 Y CA -1.133 57.130 58.100 0.272 0.000 1.105 183 Y CB 1.964 40.623 38.460 0.331 0.000 1.258 183 Y HN 0.534 nan 8.280 nan 0.000 0.478 184 L N 1.684 123.161 121.223 0.424 0.000 2.322 184 L HA 0.965 5.305 4.340 -0.000 0.000 0.269 184 L C -0.472 176.347 176.870 -0.085 0.000 1.012 184 L CA -1.120 53.829 54.840 0.181 0.000 0.815 184 L CB 1.878 43.889 42.059 -0.079 0.000 1.295 184 L HN 0.758 nan 8.230 nan 0.000 0.438 185 A N 1.179 123.746 122.820 -0.421 0.000 2.556 185 A HA 0.872 5.192 4.320 -0.000 0.000 0.294 185 A C -1.649 175.450 177.584 -0.809 0.000 1.091 185 A CA -0.377 51.297 52.037 -0.605 0.000 0.704 185 A CB 1.417 19.927 19.000 -0.817 0.000 1.300 185 A HN 0.465 nan 8.150 nan 0.000 0.406 186 F N 0.439 120.225 119.950 -0.274 0.000 2.529 186 F HA 0.605 5.132 4.527 -0.000 0.000 0.320 186 F C 0.199 175.864 175.800 -0.225 0.000 1.118 186 F CA -0.258 57.615 58.000 -0.212 0.000 0.915 186 F CB 2.431 41.152 39.000 -0.464 0.000 1.161 186 F HN 0.648 nan 8.300 nan 0.000 0.445 187 Q N 2.961 122.779 119.800 0.030 0.000 2.330 187 Q HA 0.325 4.665 4.340 -0.000 0.000 0.269 187 Q C -1.825 174.233 176.000 0.097 0.000 1.022 187 Q CA -0.762 54.957 55.803 -0.141 0.000 0.796 187 Q CB 2.212 30.622 28.738 -0.546 0.000 1.271 187 Q HN 0.802 nan 8.270 nan 0.000 0.450 188 D N 2.306 122.733 120.400 0.046 0.000 2.175 188 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 188 D C -1.173 174.921 176.300 -0.344 0.000 1.047 188 D CA -0.349 53.425 54.000 -0.377 0.000 0.883 188 D CB 0.624 41.093 40.800 -0.553 0.000 1.180 188 D HN 0.543 nan 8.370 nan 0.000 0.438 189 Y N 1.344 121.630 120.300 -0.023 0.000 2.577 189 Y HA 0.577 5.127 4.550 -0.000 0.000 0.307 189 Y C 0.706 176.577 175.900 -0.047 0.000 0.940 189 Y CA -0.928 57.161 58.100 -0.017 0.000 1.132 189 Y CB 0.517 38.987 38.460 0.016 0.000 1.184 189 Y HN 0.574 nan 8.280 nan 0.000 0.611 190 G N -0.820 107.910 108.800 -0.117 0.000 2.147 190 G HA2 0.093 4.053 3.960 -0.000 0.000 0.128 190 G HA3 0.093 4.053 3.960 -0.000 0.000 0.128 190 G C 0.221 175.039 174.900 -0.136 0.000 1.026 190 G CA -0.336 44.711 45.100 -0.090 0.000 0.693 190 G HN 0.984 nan 8.290 nan 0.000 0.499 191 G N -1.526 107.155 108.800 -0.199 0.000 2.971 191 G HA2 0.588 4.548 3.960 -0.000 0.000 0.235 191 G HA3 0.588 4.548 3.960 -0.000 0.000 0.235 191 G C -0.388 174.408 174.900 -0.173 0.000 1.351 191 G CA -0.125 44.878 45.100 -0.162 0.000 1.039 191 G HN 1.229 nan 8.290 nan 0.000 0.563 192 c N 0.818 119.347 118.600 -0.119 0.000 2.442 192 c HA 0.828 5.398 4.570 -0.000 0.000 0.335 192 c C -0.359 173.693 174.090 -0.062 0.000 1.134 192 c CA -0.672 55.595 56.329 -0.103 0.000 1.344 192 c CB -1.222 41.256 42.510 -0.053 0.000 1.956 192 c HN 0.816 nan 8.230 nan 0.000 0.438 193 M N 3.729 123.275 119.600 -0.089 0.000 2.732 193 M HA 0.632 5.112 4.480 -0.000 0.000 0.272 193 M C -1.341 174.973 176.300 0.023 0.000 1.203 193 M CA -0.263 55.038 55.300 0.002 0.000 0.841 193 M CB 1.671 34.291 32.600 0.032 0.000 1.685 193 M HN 0.414 nan 8.290 nan 0.000 0.492 194 S N 1.338 117.104 115.700 0.110 0.000 2.594 194 S HA 0.701 5.171 4.470 -0.000 0.000 0.296 194 S C -1.809 172.882 174.600 0.152 0.000 1.124 194 S CA -0.676 57.602 58.200 0.130 0.000 1.011 194 S CB 1.744 64.984 63.200 0.067 0.000 1.016 194 S HN 0.775 nan 8.310 nan 0.000 0.485 195 L N 6.460 127.761 121.223 0.130 0.000 2.255 195 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 195 L C 0.094 176.962 176.870 -0.003 0.000 1.046 195 L CA 0.167 54.990 54.840 -0.028 0.000 0.816 195 L CB 0.460 42.307 42.059 -0.353 0.000 1.197 195 L HN 0.879 nan 8.230 nan 0.000 0.427 196 I N 3.962 124.556 120.570 0.039 0.000 3.081 196 I HA 0.365 4.535 4.170 -0.000 0.000 0.274 196 I C 0.620 176.740 176.117 0.005 0.000 1.178 196 I CA 0.677 61.983 61.300 0.010 0.000 1.460 196 I CB 0.273 38.285 38.000 0.020 0.000 1.137 196 I HN 0.746 nan 8.210 nan 0.000 0.443 197 A N -0.229 122.621 122.820 0.051 0.000 2.589 197 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 197 A C -1.478 176.197 177.584 0.152 0.000 1.062 197 A CA -0.392 51.695 52.037 0.082 0.000 0.686 197 A CB 1.508 20.557 19.000 0.081 0.000 1.282 197 A HN -0.190 nan 8.150 nan 0.000 0.404 198 V N 1.470 121.519 119.914 0.225 0.000 2.638 198 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 198 V C -0.149 176.138 176.094 0.323 0.000 1.052 198 V CA -0.521 61.968 62.300 0.315 0.000 0.885 198 V CB 1.867 33.961 31.823 0.452 0.000 0.999 198 V HN 0.979 nan 8.190 nan 0.000 0.424 199 R N 3.341 124.040 120.500 0.331 0.000 2.575 199 R HA 0.809 5.149 4.340 -0.000 0.000 0.293 199 R C -1.937 174.605 176.300 0.404 0.000 0.983 199 R CA -0.393 55.909 56.100 0.337 0.000 0.887 199 R CB 2.159 32.633 30.300 0.290 0.000 1.184 199 R HN 0.520 nan 8.270 nan 0.000 0.445 200 V N 5.986 126.113 119.914 0.356 0.000 2.513 200 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 200 V C -0.580 175.713 176.094 0.332 0.000 1.035 200 V CA -0.447 62.025 62.300 0.287 0.000 0.889 200 V CB 1.074 33.073 31.823 0.293 0.000 0.988 200 V HN 0.749 nan 8.190 nan 0.000 0.440 201 F N 3.518 123.578 119.950 0.183 0.000 2.741 201 F HA 0.860 5.387 4.527 -0.000 0.000 0.313 201 F C -1.421 174.509 175.800 0.216 0.000 1.153 201 F CA -1.529 56.552 58.000 0.134 0.000 0.931 201 F CB 1.616 40.637 39.000 0.036 0.000 1.335 201 F HN 0.525 nan 8.300 nan 0.000 0.460 202 Y N -0.914 119.549 120.300 0.271 0.000 2.553 202 Y HA 0.727 5.277 4.550 -0.000 0.000 0.347 202 Y C -0.731 175.328 175.900 0.265 0.000 1.019 202 Y CA -2.064 56.150 58.100 0.189 0.000 1.032 202 Y CB 1.317 39.819 38.460 0.070 0.000 1.284 202 Y HN 0.768 nan 8.280 nan 0.000 0.466 203 R N 2.583 123.224 120.500 0.235 0.000 2.399 203 R HA 0.121 4.460 4.340 -0.000 0.000 0.324 203 R C -0.401 175.948 176.300 0.082 0.000 1.030 203 R CA -0.164 55.989 56.100 0.089 0.000 0.984 203 R CB 0.378 30.724 30.300 0.077 0.000 0.961 203 R HN 0.628 nan 8.270 nan 0.000 0.433 204 K N 2.950 123.305 120.400 -0.075 0.000 2.412 204 K HA 0.049 4.369 4.320 -0.000 0.000 0.284 204 K C -1.015 175.617 176.600 0.053 0.000 1.046 204 K CA 0.101 56.375 56.287 -0.022 0.000 0.999 204 K CB 0.427 32.869 32.500 -0.095 0.000 0.941 204 K HN 0.570 nan 8.250 nan 0.000 0.474 205 C N 6.671 126.037 119.300 0.111 0.000 2.455 205 C HA 0.307 4.767 4.460 -0.000 0.000 0.321 205 C C -2.267 172.759 174.990 0.060 0.000 1.102 205 C CA -1.696 57.368 59.018 0.077 0.000 1.413 205 C CB 0.418 28.209 27.740 0.085 0.000 1.952 205 C HN 0.763 nan 8.230 nan 0.000 0.428 206 P HA 0.190 nan 4.420 nan 0.000 0.261 206 P C 0.438 177.751 177.300 0.021 0.000 1.203 206 P CA 0.362 63.479 63.100 0.028 0.000 0.767 206 P CB 0.456 32.168 31.700 0.019 0.000 0.785 207 R N 0.000 120.511 120.500 0.018 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.105 56.100 0.008 0.000 0.921 207 R CB 0.000 30.302 30.300 0.003 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535