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 1r0a_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.027 54.000 0.046 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 I N 2.305 122.892 120.570 0.029 0.000 2.329 2 I HA 0.093 4.263 4.170 -0.000 0.000 0.295 2 I C 0.499 176.629 176.117 0.020 0.000 1.109 2 I CA 0.041 61.352 61.300 0.018 0.000 1.297 2 I CB 0.380 38.379 38.000 -0.001 0.000 1.433 2 I HN -0.155 nan 8.210 nan 0.000 0.509 3 Q N 6.251 126.069 119.800 0.030 0.000 2.311 3 Q HA 0.239 4.579 4.340 -0.000 0.000 0.272 3 Q C -0.429 175.593 176.000 0.036 0.000 1.012 3 Q CA 0.021 55.848 55.803 0.040 0.000 0.891 3 Q CB 1.145 29.910 28.738 0.045 0.000 1.201 3 Q HN 0.483 nan 8.270 nan 0.000 0.391 4 M N 2.050 121.677 119.600 0.044 0.000 2.268 4 M HA 0.351 4.831 4.480 -0.000 0.000 0.344 4 M C -0.406 175.937 176.300 0.073 0.000 1.106 4 M CA -0.242 55.082 55.300 0.040 0.000 1.010 4 M CB 1.496 34.107 32.600 0.017 0.000 1.649 4 M HN 0.410 nan 8.290 nan 0.000 0.443 5 T N 3.326 117.925 114.554 0.074 0.000 2.848 5 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 5 T C -0.509 174.257 174.700 0.109 0.000 0.995 5 T CA -0.621 61.532 62.100 0.089 0.000 0.970 5 T CB 1.661 70.574 68.868 0.074 0.000 0.976 5 T HN 0.501 nan 8.240 nan 0.000 0.441 6 Q N 1.815 121.687 119.800 0.119 0.000 2.381 6 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 6 Q C 0.737 176.796 176.000 0.098 0.000 1.030 6 Q CA -0.520 55.366 55.803 0.138 0.000 0.772 6 Q CB 1.420 30.256 28.738 0.163 0.000 1.232 6 Q HN 0.772 nan 8.270 nan 0.000 0.476 7 T N -1.636 112.969 114.554 0.084 0.000 2.732 7 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 7 T C 1.071 175.800 174.700 0.048 0.000 1.040 7 T CA 0.844 62.979 62.100 0.059 0.000 1.145 7 T CB -0.314 68.584 68.868 0.049 0.000 0.866 7 T HN 0.662 nan 8.240 nan 0.000 0.427 8 T N 2.099 116.682 114.554 0.048 0.000 2.769 8 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 8 T C 1.211 175.936 174.700 0.041 0.000 0.931 8 T CA -0.118 62.003 62.100 0.035 0.000 1.139 8 T CB 1.076 69.960 68.868 0.027 0.000 0.881 8 T HN 0.359 nan 8.240 nan 0.000 0.532 9 S N 2.017 117.735 115.700 0.031 0.000 2.506 9 S HA 0.200 4.670 4.470 -0.000 0.000 0.230 9 S C 0.696 175.312 174.600 0.027 0.000 1.066 9 S CA -0.504 57.713 58.200 0.029 0.000 0.940 9 S CB 0.165 63.379 63.200 0.023 0.000 0.818 9 S HN 0.576 nan 8.310 nan 0.000 0.518 10 S N 1.807 117.519 115.700 0.021 0.000 2.478 10 S HA 0.758 5.228 4.470 -0.000 0.000 0.312 10 S C -1.242 173.377 174.600 0.032 0.000 1.094 10 S CA -0.607 57.610 58.200 0.028 0.000 1.081 10 S CB 1.599 64.801 63.200 0.004 0.000 1.007 10 S HN 0.469 nan 8.310 nan 0.000 0.475 11 L N 3.441 124.695 121.223 0.051 0.000 2.482 11 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 11 L C -0.571 176.342 176.870 0.071 0.000 0.967 11 L CA -0.136 54.732 54.840 0.047 0.000 0.851 11 L CB 1.779 43.856 42.059 0.031 0.000 1.242 11 L HN 0.659 nan 8.230 nan 0.000 0.404 12 S N 3.620 119.369 115.700 0.083 0.000 2.508 12 S HA 0.995 5.465 4.470 -0.000 0.000 0.284 12 S C -0.033 174.619 174.600 0.088 0.000 1.192 12 S CA -0.028 58.245 58.200 0.121 0.000 1.070 12 S CB 1.733 65.050 63.200 0.194 0.000 1.004 12 S HN 1.043 nan 8.310 nan 0.000 0.493 13 A N 2.301 125.167 122.820 0.077 0.000 2.583 13 A HA 0.957 5.277 4.320 -0.000 0.000 0.299 13 A C -0.611 176.994 177.584 0.035 0.000 1.258 13 A CA -0.870 51.191 52.037 0.041 0.000 0.682 13 A CB 1.050 20.057 19.000 0.012 0.000 1.332 13 A HN 0.809 nan 8.150 nan 0.000 0.485 14 S N -1.011 114.696 115.700 0.011 0.000 2.564 14 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 14 S C -1.092 173.502 174.600 -0.010 0.000 1.124 14 S CA -0.640 57.562 58.200 0.003 0.000 0.869 14 S CB 1.153 64.352 63.200 -0.002 0.000 1.105 14 S HN 0.633 nan 8.310 nan 0.000 0.472 15 L N 2.212 123.429 121.223 -0.009 0.000 2.554 15 L HA 0.315 4.655 4.340 -0.000 0.000 0.293 15 L C 1.759 178.614 176.870 -0.025 0.000 1.252 15 L CA 1.779 56.609 54.840 -0.016 0.000 0.862 15 L CB -0.748 41.304 42.059 -0.012 0.000 1.113 15 L HN 1.096 nan 8.230 nan 0.000 0.510 16 G N 0.249 109.028 108.800 -0.036 0.000 2.498 16 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.229 16 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.229 16 G C 0.274 175.143 174.900 -0.052 0.000 1.156 16 G CA 0.158 45.234 45.100 -0.041 0.000 0.680 16 G HN 0.653 nan 8.290 nan 0.000 0.512 17 D N 0.696 121.067 120.400 -0.048 0.000 2.406 17 D HA 0.411 5.051 4.640 -0.000 0.000 0.234 17 D C 0.899 177.149 176.300 -0.083 0.000 1.196 17 D CA 0.467 54.434 54.000 -0.055 0.000 0.881 17 D CB 0.371 41.144 40.800 -0.044 0.000 1.205 17 D HN 0.667 nan 8.370 nan 0.000 0.453 18 R N 0.460 120.909 120.500 -0.086 0.000 2.387 18 R HA 0.551 4.891 4.340 -0.000 0.000 0.314 18 R C -1.540 174.692 176.300 -0.114 0.000 0.958 18 R CA -0.633 55.399 56.100 -0.113 0.000 0.846 18 R CB 0.783 31.024 30.300 -0.098 0.000 1.147 18 R HN 0.195 nan 8.270 nan 0.000 0.447 19 V N 2.280 122.102 119.914 -0.153 0.000 2.960 19 V HA 0.588 4.708 4.120 -0.000 0.000 0.315 19 V C -0.402 175.581 176.094 -0.185 0.000 1.087 19 V CA -0.835 61.375 62.300 -0.150 0.000 0.982 19 V CB 2.320 34.050 31.823 -0.155 0.000 1.039 19 V HN 0.812 nan 8.190 nan 0.000 0.437 20 T N 3.560 118.019 114.554 -0.158 0.000 2.937 20 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 20 T C -0.723 173.888 174.700 -0.148 0.000 0.991 20 T CA -0.143 61.856 62.100 -0.169 0.000 0.990 20 T CB 0.858 69.656 68.868 -0.118 0.000 0.991 20 T HN 0.438 nan 8.240 nan 0.000 0.440 21 I N 3.011 123.456 120.570 -0.208 0.000 2.412 21 I HA 0.460 4.630 4.170 -0.000 0.000 0.296 21 I C 0.665 176.778 176.117 -0.006 0.000 0.987 21 I CA -0.873 60.354 61.300 -0.123 0.000 1.180 21 I CB 1.929 39.821 38.000 -0.181 0.000 1.340 21 I HN 0.598 nan 8.210 nan 0.000 0.455 22 S N 4.854 120.614 115.700 0.099 0.000 2.525 22 S HA 0.484 4.954 4.470 -0.000 0.000 0.278 22 S C -0.661 174.123 174.600 0.306 0.000 1.234 22 S CA -0.596 57.713 58.200 0.182 0.000 1.058 22 S CB 1.499 64.767 63.200 0.113 0.000 0.983 22 S HN 0.760 nan 8.310 nan 0.000 0.495 23 c N 4.390 123.210 118.600 0.367 0.000 2.442 23 c HA 0.788 5.358 4.570 -0.000 0.000 0.335 23 c C -0.191 174.042 174.090 0.238 0.000 1.134 23 c CA -0.153 56.349 56.329 0.288 0.000 1.344 23 c CB 0.140 42.778 42.510 0.214 0.000 1.956 23 c HN 1.118 nan 8.230 nan 0.000 0.438 24 S N 4.987 120.784 115.700 0.162 0.000 2.532 24 S HA 0.904 5.374 4.470 -0.000 0.000 0.301 24 S C -0.181 174.482 174.600 0.105 0.000 1.083 24 S CA -0.182 58.112 58.200 0.156 0.000 1.025 24 S CB 1.803 65.071 63.200 0.112 0.000 1.056 24 S HN 1.537 nan 8.310 nan 0.000 0.494 25 A N 1.712 124.600 122.820 0.114 0.000 2.248 25 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 25 A C 0.871 178.487 177.584 0.054 0.000 1.101 25 A CA -0.725 51.349 52.037 0.061 0.000 0.875 25 A CB 0.532 19.568 19.000 0.060 0.000 1.207 25 A HN 0.921 nan 8.150 nan 0.000 0.504 26 S N -0.642 115.080 115.700 0.037 0.000 2.558 26 S HA 0.157 4.627 4.470 -0.000 0.000 0.217 26 S C -0.171 174.449 174.600 0.033 0.000 0.975 26 S CA 0.657 58.878 58.200 0.035 0.000 0.912 26 S CB -0.283 62.935 63.200 0.030 0.000 0.776 26 S HN 0.683 nan 8.310 nan 0.000 0.526 27 Q N -0.000 119.822 119.800 0.037 0.000 2.518 27 Q HA 0.225 4.565 4.340 -0.000 0.000 0.254 27 Q C -1.879 174.148 176.000 0.045 0.000 0.962 27 Q CA -0.784 55.040 55.803 0.036 0.000 0.982 27 Q CB 0.221 28.976 28.738 0.027 0.000 1.516 27 Q HN -0.102 nan 8.270 nan 0.000 0.426 28 D N 3.467 123.896 120.400 0.048 0.000 4.368 28 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 28 D C 0.482 176.816 176.300 0.057 0.000 1.209 28 D CA 0.875 54.910 54.000 0.059 0.000 0.766 28 D CB 0.510 41.330 40.800 0.033 0.000 1.226 28 D HN 0.671 nan 8.370 nan 0.000 0.663 29 I N 0.012 120.627 120.570 0.075 0.000 3.855 29 I HA 0.073 4.243 4.170 -0.000 0.000 0.327 29 I C 0.393 176.503 176.117 -0.012 0.000 1.359 29 I CA -0.592 60.718 61.300 0.017 0.000 1.142 29 I CB -0.311 37.639 38.000 -0.083 0.000 1.041 29 I HN 0.111 nan 8.210 nan 0.000 0.403 30 S N 1.151 116.845 115.700 -0.009 0.000 3.491 30 S HA -0.251 4.218 4.470 -0.000 0.000 0.371 30 S C 0.807 175.166 174.600 -0.402 0.000 0.980 30 S CA 0.870 58.971 58.200 -0.166 0.000 1.204 30 S CB -1.928 61.154 63.200 -0.195 0.000 0.915 30 S HN 0.839 nan 8.310 nan 0.000 0.482 31 S N -1.874 113.800 115.700 -0.044 0.000 3.586 31 S HA -0.233 4.237 4.470 -0.000 0.000 0.309 31 S C -0.019 174.535 174.600 -0.076 0.000 1.195 31 S CA 1.226 59.441 58.200 0.024 0.000 0.895 31 S CB -1.592 61.569 63.200 -0.065 0.000 0.983 31 S HN 0.814 nan 8.310 nan 0.000 0.563 32 Y N 0.761 120.954 120.300 -0.179 0.000 2.850 32 Y HA 0.624 5.174 4.550 -0.000 0.000 0.360 32 Y C 0.211 175.792 175.900 -0.532 0.000 1.174 32 Y CA -0.659 57.027 58.100 -0.690 0.000 1.373 32 Y CB 0.527 38.291 38.460 -1.160 0.000 1.487 32 Y HN 0.428 nan 8.280 nan 0.000 0.553 33 L N 1.116 122.281 121.223 -0.096 0.000 2.422 33 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 33 L C -1.588 175.175 176.870 -0.177 0.000 0.984 33 L CA -0.615 54.057 54.840 -0.280 0.000 0.819 33 L CB 1.836 43.451 42.059 -0.740 0.000 1.330 33 L HN 0.203 nan 8.230 nan 0.000 0.410 34 N N 2.575 121.064 118.700 -0.351 0.000 2.312 34 N HA 0.491 5.231 4.740 -0.000 0.000 0.296 34 N C -2.002 173.089 175.510 -0.699 0.000 1.193 34 N CA -0.248 52.550 53.050 -0.420 0.000 0.773 34 N CB 1.799 39.986 38.487 -0.500 0.000 1.435 34 N HN 0.557 nan 8.380 nan 0.000 0.484 35 W N 0.779 121.861 121.300 -0.363 0.000 2.587 35 W HA 0.445 5.105 4.660 -0.000 0.000 0.324 35 W C -0.773 175.523 176.519 -0.371 0.000 1.040 35 W CA -0.512 56.702 57.345 -0.219 0.000 1.222 35 W CB 0.904 30.346 29.460 -0.029 0.000 1.381 35 W HN 0.341 nan 8.180 nan 0.000 0.483 36 Y N 1.626 122.181 120.300 0.426 0.000 2.446 36 Y HA 0.338 4.888 4.550 -0.000 0.000 0.345 36 Y C 0.032 176.073 175.900 0.235 0.000 0.984 36 Y CA -1.446 56.820 58.100 0.277 0.000 1.058 36 Y CB 1.942 40.539 38.460 0.230 0.000 1.220 36 Y HN 0.307 nan 8.280 nan 0.000 0.455 37 Q N 3.053 122.978 119.800 0.210 0.000 2.293 37 Q HA 0.362 4.702 4.340 -0.000 0.000 0.261 37 Q C -1.338 174.641 176.000 -0.034 0.000 0.960 37 Q CA -0.821 54.922 55.803 -0.101 0.000 0.882 37 Q CB 1.522 30.144 28.738 -0.193 0.000 1.275 37 Q HN 0.802 nan 8.270 nan 0.000 0.445 38 Q N 4.381 124.130 119.800 -0.085 0.000 2.394 38 Q HA 0.245 4.585 4.340 -0.000 0.000 0.261 38 Q C -0.903 175.068 176.000 -0.048 0.000 1.023 38 Q CA -0.849 54.949 55.803 -0.007 0.000 0.720 38 Q CB 0.905 29.703 28.738 0.100 0.000 1.241 38 Q HN 0.485 nan 8.270 nan 0.000 0.483 39 K N 3.146 123.523 120.400 -0.038 0.000 2.402 39 K HA 0.007 4.327 4.320 -0.000 0.000 0.265 39 K C -1.933 174.666 176.600 -0.001 0.000 0.978 39 K CA -1.226 55.048 56.287 -0.021 0.000 0.913 39 K CB -0.173 32.325 32.500 -0.003 0.000 0.954 39 K HN 0.422 nan 8.250 nan 0.000 0.511 40 P HA -0.158 nan 4.420 nan 0.000 0.218 40 P C 0.707 178.017 177.300 0.016 0.000 1.148 40 P CA 1.394 64.505 63.100 0.018 0.000 0.822 40 P CB 0.230 31.941 31.700 0.018 0.000 0.784 41 E N -1.519 118.687 120.200 0.009 0.000 2.051 41 E HA -0.024 4.325 4.350 -0.000 0.000 0.192 41 E C 1.753 178.356 176.600 0.005 0.000 0.991 41 E CA 1.692 58.096 56.400 0.006 0.000 0.799 41 E CB -0.703 28.999 29.700 0.004 0.000 0.748 41 E HN 0.280 nan 8.360 nan 0.000 0.449 42 G N -0.039 108.763 108.800 0.003 0.000 2.485 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.181 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.181 42 G C 0.493 175.385 174.900 -0.013 0.000 0.999 42 G CA -0.042 45.056 45.100 -0.003 0.000 0.721 42 G HN 0.425 nan 8.290 nan 0.000 0.486 43 T N -0.038 114.511 114.554 -0.009 0.000 2.928 43 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 43 T C 0.148 174.842 174.700 -0.010 0.000 1.035 43 T CA 0.261 62.356 62.100 -0.010 0.000 1.145 43 T CB 1.701 70.569 68.868 -0.001 0.000 0.963 43 T HN 0.786 nan 8.240 nan 0.000 0.545 44 V N 4.986 124.891 119.914 -0.016 0.000 2.417 44 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 44 V C 0.303 176.419 176.094 0.037 0.000 1.024 44 V CA -0.804 61.492 62.300 -0.007 0.000 0.861 44 V CB 1.533 33.311 31.823 -0.075 0.000 0.985 44 V HN 1.022 nan 8.190 nan 0.000 0.436 45 K N 3.299 123.752 120.400 0.089 0.000 2.350 45 K HA 0.705 5.025 4.320 -0.000 0.000 0.241 45 K C -1.547 175.217 176.600 0.274 0.000 0.994 45 K CA -0.951 55.421 56.287 0.141 0.000 0.839 45 K CB 2.312 34.863 32.500 0.085 0.000 1.244 45 K HN 0.507 nan 8.250 nan 0.000 0.443 46 L N 3.762 125.172 121.223 0.311 0.000 2.282 46 L HA 0.279 4.619 4.340 -0.000 0.000 0.288 46 L C -0.036 176.967 176.870 0.221 0.000 1.033 46 L CA 0.083 55.104 54.840 0.301 0.000 0.807 46 L CB 0.974 43.137 42.059 0.174 0.000 1.209 46 L HN 0.796 nan 8.230 nan 0.000 0.423 47 L N 4.662 125.944 121.223 0.098 0.000 2.276 47 L HA 0.347 4.687 4.340 -0.000 0.000 0.194 47 L C 0.062 177.012 176.870 0.134 0.000 1.099 47 L CA 0.366 55.217 54.840 0.017 0.000 0.800 47 L CB 0.051 42.029 42.059 -0.135 0.000 0.994 47 L HN 0.464 nan 8.230 nan 0.000 0.475 48 I N -0.693 119.975 120.570 0.163 0.000 2.545 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 48 I C -1.339 174.882 176.117 0.173 0.000 1.040 48 I CA -0.841 60.579 61.300 0.201 0.000 1.068 48 I CB 2.013 40.167 38.000 0.258 0.000 1.251 48 I HN -0.006 nan 8.210 nan 0.000 0.424 49 Y N 4.622 124.947 120.300 0.042 0.000 2.350 49 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 49 Y C -0.505 175.519 175.900 0.207 0.000 0.961 49 Y CA -1.573 56.530 58.100 0.005 0.000 1.100 49 Y CB 0.732 39.152 38.460 -0.066 0.000 1.179 49 Y HN 0.575 nan 8.280 nan 0.000 0.454 50 Y N 3.844 124.239 120.300 0.157 0.000 3.081 50 Y HA -0.305 4.245 4.550 -0.000 0.000 0.167 50 Y C 0.806 176.733 175.900 0.045 0.000 1.809 50 Y CA 0.784 58.982 58.100 0.163 0.000 1.121 50 Y CB -1.847 36.722 38.460 0.182 0.000 1.518 50 Y HN 1.134 nan 8.280 nan 0.000 0.409 51 T N -0.818 113.800 114.554 0.106 0.000 11.150 51 T HA -0.316 4.034 4.350 -0.000 0.000 0.417 51 T C 0.746 175.520 174.700 0.122 0.000 1.460 51 T CA 3.167 65.331 62.100 0.108 0.000 2.433 51 T CB -1.479 67.433 68.868 0.074 0.000 2.893 51 T HN 1.922 nan 8.240 nan 0.000 1.015 52 S N -1.597 114.078 115.700 -0.042 0.000 2.883 52 S HA 0.465 4.935 4.470 -0.000 0.000 0.227 52 S C -0.408 174.107 174.600 -0.140 0.000 0.779 52 S CA 0.183 58.357 58.200 -0.044 0.000 1.232 52 S CB 0.664 63.825 63.200 -0.065 0.000 1.314 52 S HN 0.393 nan 8.310 nan 0.000 0.554 53 S N 2.171 117.699 115.700 -0.288 0.000 2.480 53 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 53 S C -0.111 174.283 174.600 -0.344 0.000 1.180 53 S CA -0.614 57.287 58.200 -0.499 0.000 1.075 53 S CB 0.582 63.113 63.200 -1.115 0.000 0.996 53 S HN 0.570 nan 8.310 nan 0.000 0.487 54 L N 5.928 127.104 121.223 -0.078 0.000 2.407 54 L HA 0.152 4.491 4.340 -0.000 0.000 0.282 54 L C 0.850 177.924 176.870 0.340 0.000 1.110 54 L CA 0.024 54.939 54.840 0.125 0.000 0.863 54 L CB -0.170 41.953 42.059 0.107 0.000 1.207 54 L HN 0.827 nan 8.230 nan 0.000 0.454 55 H N 2.840 122.097 119.070 0.311 0.000 3.016 55 H HA -0.072 4.484 4.556 -0.000 0.000 0.345 55 H C 0.340 175.771 175.328 0.172 0.000 1.066 55 H CA -0.062 56.169 56.048 0.305 0.000 1.390 55 H CB 0.928 30.795 29.762 0.176 0.000 1.344 55 H HN 0.649 nan 8.280 nan 0.000 0.605 56 S N 2.162 117.873 115.700 0.019 0.000 2.563 56 S HA 0.147 4.617 4.470 -0.000 0.000 0.284 56 S C 1.291 175.735 174.600 -0.260 0.000 1.331 56 S CA 0.665 58.797 58.200 -0.114 0.000 1.047 56 S CB -0.026 63.137 63.200 -0.062 0.000 0.859 56 S HN 1.032 nan 8.310 nan 0.000 0.514 57 G N 2.349 111.088 108.800 -0.101 0.000 2.212 57 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.266 57 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.266 57 G C 0.174 175.049 174.900 -0.042 0.000 0.978 57 G CA 0.258 45.310 45.100 -0.079 0.000 0.632 57 G HN 1.001 nan 8.290 nan 0.000 0.537 58 V N 2.583 122.481 119.914 -0.027 0.000 2.530 58 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 58 V C -1.255 174.908 176.094 0.116 0.000 1.048 58 V CA -1.204 61.116 62.300 0.033 0.000 0.997 58 V CB 1.152 32.995 31.823 0.034 0.000 0.987 58 V HN 0.167 nan 8.190 nan 0.000 0.477 59 P HA -0.029 nan 4.420 nan 0.000 0.261 59 P C 0.661 178.094 177.300 0.221 0.000 1.173 59 P CA 0.366 63.594 63.100 0.213 0.000 0.760 59 P CB 0.414 32.290 31.700 0.295 0.000 0.783 60 S N 2.262 118.033 115.700 0.118 0.000 2.711 60 S HA -0.094 4.376 4.470 -0.000 0.000 0.237 60 S C 1.103 175.731 174.600 0.046 0.000 0.971 60 S CA 0.338 58.587 58.200 0.082 0.000 0.964 60 S CB -0.720 62.508 63.200 0.046 0.000 0.775 60 S HN 0.426 nan 8.310 nan 0.000 0.540 61 R N -0.944 119.572 120.500 0.028 0.000 2.509 61 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 61 R C -0.636 175.518 176.300 -0.244 0.000 0.985 61 R CA -0.340 55.690 56.100 -0.116 0.000 1.092 61 R CB -0.119 30.069 30.300 -0.186 0.000 1.237 61 R HN 0.217 nan 8.270 nan 0.000 0.546 62 F N 1.622 121.554 119.950 -0.029 0.000 2.443 62 F HA 0.470 4.997 4.527 -0.000 0.000 0.335 62 F C 0.326 176.087 175.800 -0.066 0.000 1.104 62 F CA -0.469 57.499 58.000 -0.053 0.000 1.013 62 F CB 2.085 41.079 39.000 -0.009 0.000 1.136 62 F HN 0.085 nan 8.300 nan 0.000 0.470 63 S N 1.816 117.554 115.700 0.064 0.000 2.548 63 S HA 0.834 5.304 4.470 -0.000 0.000 0.276 63 S C -0.779 173.791 174.600 -0.050 0.000 1.129 63 S CA -0.710 57.489 58.200 -0.001 0.000 0.931 63 S CB 1.598 64.770 63.200 -0.046 0.000 1.068 63 S HN 0.946 nan 8.310 nan 0.000 0.480 64 G N 1.425 110.218 108.800 -0.011 0.000 2.379 64 G HA2 0.638 4.598 3.960 -0.000 0.000 0.327 64 G HA3 0.638 4.598 3.960 -0.000 0.000 0.327 64 G C -0.719 174.204 174.900 0.039 0.000 1.145 64 G CA -0.751 44.370 45.100 0.036 0.000 0.905 64 G HN 1.310 nan 8.290 nan 0.000 0.466 65 S N -0.099 115.647 115.700 0.076 0.000 2.540 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.275 65 S C -0.171 174.471 174.600 0.070 0.000 1.123 65 S CA -0.345 57.873 58.200 0.029 0.000 0.907 65 S CB 2.062 65.248 63.200 -0.024 0.000 1.081 65 S HN 2.096 nan 8.310 nan 0.000 0.476 66 G N 0.088 108.855 108.800 -0.057 0.000 2.352 66 G HA2 0.508 4.468 3.960 -0.000 0.000 0.302 66 G HA3 0.508 4.468 3.960 -0.000 0.000 0.302 66 G C -1.186 173.352 174.900 -0.603 0.000 1.370 66 G CA -0.036 44.881 45.100 -0.305 0.000 0.918 66 G HN 1.403 nan 8.290 nan 0.000 0.610 67 S N -1.763 113.271 115.700 -1.109 0.000 2.597 67 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 67 S C 1.074 175.304 174.600 -0.617 0.000 1.132 67 S CA 1.158 58.883 58.200 -0.792 0.000 0.835 67 S CB 0.857 63.850 63.200 -0.344 0.000 1.092 67 S HN 2.911 nan 8.310 nan 0.000 0.457 68 G N 2.542 111.204 108.800 -0.229 0.000 2.774 68 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.342 68 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.342 68 G C 1.043 175.988 174.900 0.075 0.000 1.185 68 G CA 1.563 46.629 45.100 -0.056 0.000 0.956 68 G HN 1.272 nan 8.290 nan 0.000 0.561 69 T N 1.221 115.787 114.554 0.020 0.000 3.023 69 T HA 0.266 4.616 4.350 -0.000 0.000 0.249 69 T C 0.125 174.922 174.700 0.161 0.000 1.050 69 T CA 1.015 63.185 62.100 0.116 0.000 1.088 69 T CB 0.063 68.964 68.868 0.055 0.000 0.946 69 T HN 0.511 nan 8.240 nan 0.000 0.480 70 D N 0.733 121.115 120.400 -0.031 0.000 2.278 70 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 70 D C -1.237 174.949 176.300 -0.189 0.000 1.052 70 D CA -0.255 53.750 54.000 0.008 0.000 0.834 70 D CB 1.533 42.318 40.800 -0.025 0.000 1.194 70 D HN 0.198 nan 8.370 nan 0.000 0.481 71 Y N -0.226 120.129 120.300 0.091 0.000 2.524 71 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 71 Y C -0.030 176.028 175.900 0.264 0.000 1.005 71 Y CA -0.801 57.397 58.100 0.162 0.000 1.025 71 Y CB 2.298 40.863 38.460 0.176 0.000 1.275 71 Y HN 0.087 nan 8.280 nan 0.000 0.460 72 S N 2.316 118.232 115.700 0.360 0.000 2.571 72 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 72 S C -1.680 172.866 174.600 -0.089 0.000 1.128 72 S CA -0.572 57.720 58.200 0.153 0.000 0.970 72 S CB 1.611 64.825 63.200 0.024 0.000 1.039 72 S HN 0.521 nan 8.310 nan 0.000 0.485 73 L N 3.120 124.014 121.223 -0.547 0.000 2.325 73 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 73 L C -0.445 176.144 176.870 -0.469 0.000 1.054 73 L CA 0.527 54.836 54.840 -0.884 0.000 0.804 73 L CB 1.315 42.374 42.059 -1.666 0.000 1.200 73 L HN 0.621 nan 8.230 nan 0.000 0.436 74 T N 6.493 120.852 114.554 -0.325 0.000 2.930 74 T HA 0.480 4.830 4.350 -0.000 0.000 0.313 74 T C -0.143 174.392 174.700 -0.274 0.000 1.019 74 T CA -0.140 61.807 62.100 -0.254 0.000 1.004 74 T CB 0.177 68.940 68.868 -0.175 0.000 0.987 74 T HN 0.436 nan 8.240 nan 0.000 0.456 75 I N 2.887 123.241 120.570 -0.361 0.000 2.347 75 I HA 0.123 4.293 4.170 -0.000 0.000 0.294 75 I C 1.818 177.710 176.117 -0.375 0.000 1.090 75 I CA -0.144 60.834 61.300 -0.537 0.000 1.314 75 I CB 0.890 38.565 38.000 -0.542 0.000 1.423 75 I HN 0.613 nan 8.210 nan 0.000 0.503 76 S N 6.225 121.714 115.700 -0.352 0.000 2.521 76 S HA -0.242 4.228 4.470 -0.000 0.000 0.246 76 S C 0.658 175.143 174.600 -0.192 0.000 1.059 76 S CA 1.929 59.994 58.200 -0.225 0.000 1.302 76 S CB -0.198 62.885 63.200 -0.194 0.000 1.216 76 S HN 0.880 nan 8.310 nan 0.000 0.421 77 N N 0.378 118.966 118.700 -0.187 0.000 2.577 77 N HA 0.349 5.089 4.740 -0.000 0.000 0.275 77 N C -1.138 174.295 175.510 -0.129 0.000 1.091 77 N CA -0.583 52.385 53.050 -0.136 0.000 0.843 77 N CB 0.745 39.176 38.487 -0.093 0.000 1.295 77 N HN 0.341 nan 8.380 nan 0.000 0.530 78 L N 1.332 122.481 121.223 -0.124 0.000 2.811 78 L HA -0.179 4.161 4.340 -0.000 0.000 0.304 78 L C 0.546 177.387 176.870 -0.048 0.000 1.227 78 L CA 1.014 55.802 54.840 -0.085 0.000 0.880 78 L CB -0.028 41.999 42.059 -0.053 0.000 1.169 78 L HN 0.620 nan 8.230 nan 0.000 0.498 79 E N 5.027 125.213 120.200 -0.023 0.000 2.339 79 E HA 0.308 4.658 4.350 -0.000 0.000 0.262 79 E C -1.753 174.863 176.600 0.027 0.000 0.934 79 E CA -1.704 54.697 56.400 0.003 0.000 0.802 79 E CB 1.429 31.138 29.700 0.015 0.000 1.275 79 E HN 0.307 nan 8.360 nan 0.000 0.427 80 P HA -0.110 nan 4.420 nan 0.000 0.222 80 P C 0.431 177.765 177.300 0.056 0.000 1.147 80 P CA 1.209 64.331 63.100 0.036 0.000 0.790 80 P CB 0.539 32.252 31.700 0.022 0.000 0.780 81 E N 0.658 120.901 120.200 0.072 0.000 2.028 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 81 E C 1.775 178.456 176.600 0.135 0.000 0.984 81 E CA 1.119 57.573 56.400 0.091 0.000 0.800 81 E CB -1.079 28.682 29.700 0.101 0.000 0.758 81 E HN 0.192 nan 8.360 nan 0.000 0.448 82 D N 0.868 121.380 120.400 0.187 0.000 2.254 82 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 82 D C 0.414 176.890 176.300 0.294 0.000 0.998 82 D CA 0.792 54.975 54.000 0.304 0.000 0.885 82 D CB -0.266 40.661 40.800 0.212 0.000 0.915 82 D HN 0.213 nan 8.370 nan 0.000 0.460 83 I N 1.342 122.018 120.570 0.176 0.000 2.577 83 I HA 0.201 4.371 4.170 -0.000 0.000 0.299 83 I C 0.698 176.901 176.117 0.144 0.000 1.157 83 I CA 0.151 61.548 61.300 0.162 0.000 1.418 83 I CB -1.146 36.914 38.000 0.101 0.000 1.467 83 I HN -0.120 nan 8.210 nan 0.000 0.624 84 A N 5.224 128.154 122.820 0.183 0.000 2.535 84 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 84 A C -0.281 177.296 177.584 -0.012 0.000 1.248 84 A CA -0.489 51.560 52.037 0.019 0.000 0.686 84 A CB 1.293 20.209 19.000 -0.141 0.000 1.315 84 A HN 0.387 nan 8.150 nan 0.000 0.460 85 T N 0.715 115.188 114.554 -0.136 0.000 2.875 85 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 85 T C -1.448 173.043 174.700 -0.349 0.000 0.995 85 T CA 0.475 62.501 62.100 -0.123 0.000 1.060 85 T CB 0.212 69.042 68.868 -0.064 0.000 0.967 85 T HN 0.321 nan 8.240 nan 0.000 0.476 86 Y N 1.302 121.521 120.300 -0.136 0.000 2.429 86 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 86 Y C -0.585 175.233 175.900 -0.136 0.000 1.004 86 Y CA -0.966 57.135 58.100 0.002 0.000 1.075 86 Y CB 1.411 39.929 38.460 0.098 0.000 1.214 86 Y HN 0.593 nan 8.280 nan 0.000 0.455 87 Y N 1.160 121.751 120.300 0.485 0.000 2.499 87 Y HA 0.570 5.120 4.550 -0.000 0.000 0.347 87 Y C -0.410 175.709 175.900 0.366 0.000 0.987 87 Y CA -1.264 57.083 58.100 0.412 0.000 1.044 87 Y CB 1.782 40.411 38.460 0.283 0.000 1.245 87 Y HN 0.726 nan 8.280 nan 0.000 0.461 88 c N 2.129 120.873 118.600 0.241 0.000 2.345 88 c HA 0.704 5.273 4.570 -0.000 0.000 0.323 88 c C -0.827 173.222 174.090 -0.068 0.000 1.276 88 c CA -0.715 55.366 56.329 -0.414 0.000 1.543 88 c CB 1.012 42.878 42.510 -1.073 0.000 2.211 88 c HN 0.838 nan 8.230 nan 0.000 0.493 89 Q N 3.309 123.000 119.800 -0.182 0.000 2.353 89 Q HA 0.404 4.744 4.340 -0.000 0.000 0.268 89 Q C -1.332 174.452 176.000 -0.358 0.000 1.045 89 Q CA 0.001 55.641 55.803 -0.273 0.000 0.811 89 Q CB 2.108 30.711 28.738 -0.226 0.000 1.305 89 Q HN 0.952 nan 8.270 nan 0.000 0.447 90 Q N 3.859 123.444 119.800 -0.359 0.000 2.256 90 Q HA 0.165 4.505 4.340 -0.000 0.000 0.257 90 Q C -1.522 174.282 176.000 -0.327 0.000 0.936 90 Q CA -0.355 55.270 55.803 -0.296 0.000 0.903 90 Q CB 0.837 29.433 28.738 -0.236 0.000 1.263 90 Q HN 0.821 nan 8.270 nan 0.000 0.440 91 Y N 1.351 121.366 120.300 -0.474 0.000 2.712 91 Y HA 0.380 4.930 4.550 -0.000 0.000 0.250 91 Y C 0.770 176.483 175.900 -0.311 0.000 1.101 91 Y CA -0.230 57.501 58.100 -0.616 0.000 1.118 91 Y CB 0.276 38.159 38.460 -0.963 0.000 1.203 91 Y HN 0.487 nan 8.280 nan 0.000 0.587 92 S N 1.039 116.531 115.700 -0.347 0.000 2.395 92 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 92 S C 0.502 175.012 174.600 -0.151 0.000 1.027 92 S CA 0.743 58.794 58.200 -0.250 0.000 0.965 92 S CB 0.058 63.221 63.200 -0.062 0.000 0.812 92 S HN 0.507 nan 8.310 nan 0.000 0.482 93 K N -0.277 120.069 120.400 -0.091 0.000 2.501 93 K HA 0.387 4.706 4.320 -0.000 0.000 0.252 93 K C -1.717 174.883 176.600 0.000 0.000 0.934 93 K CA -0.592 55.683 56.287 -0.021 0.000 0.797 93 K CB 1.474 33.984 32.500 0.017 0.000 1.270 93 K HN 0.132 nan 8.250 nan 0.000 0.431 94 F N 3.481 123.485 119.950 0.090 0.000 2.389 94 F HA 0.247 4.774 4.527 -0.000 0.000 0.337 94 F C -1.279 174.525 175.800 0.007 0.000 1.112 94 F CA -1.240 56.764 58.000 0.006 0.000 1.192 94 F CB 0.584 39.494 39.000 -0.150 0.000 1.185 94 F HN 0.311 nan 8.300 nan 0.000 0.552 95 P HA -0.039 nan 4.420 nan 0.000 0.276 95 P C -0.866 176.553 177.300 0.199 0.000 1.235 95 P CA -0.395 62.827 63.100 0.203 0.000 0.772 95 P CB 0.456 32.230 31.700 0.123 0.000 0.871 96 W N 2.645 123.926 121.300 -0.030 0.000 2.231 96 W HA 0.169 4.829 4.660 -0.000 0.000 0.341 96 W C 0.826 177.214 176.519 -0.219 0.000 1.298 96 W CA 0.395 57.607 57.345 -0.222 0.000 1.266 96 W CB -0.330 28.980 29.460 -0.250 0.000 1.172 96 W HN 0.352 nan 8.180 nan 0.000 0.568 97 T N 0.580 115.071 114.554 -0.105 0.000 2.903 97 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 97 T C -1.013 173.521 174.700 -0.276 0.000 1.093 97 T CA -0.878 61.151 62.100 -0.118 0.000 1.002 97 T CB 1.639 70.506 68.868 -0.003 0.000 1.127 97 T HN 0.027 nan 8.240 nan 0.000 0.488 98 F N 0.308 120.292 119.950 0.056 0.000 2.523 98 F HA 0.724 5.251 4.527 -0.000 0.000 0.329 98 F C 1.339 177.202 175.800 0.105 0.000 1.061 98 F CA -0.510 57.532 58.000 0.071 0.000 0.967 98 F CB 1.437 40.471 39.000 0.058 0.000 1.218 98 F HN 0.998 nan 8.300 nan 0.000 0.480 99 G N 0.122 109.141 108.800 0.365 0.000 2.529 99 G HA2 0.348 4.308 3.960 -0.000 0.000 0.277 99 G HA3 0.348 4.308 3.960 -0.000 0.000 0.277 99 G C 0.996 176.099 174.900 0.338 0.000 1.383 99 G CA -0.096 45.165 45.100 0.267 0.000 1.050 99 G HN 0.902 nan 8.290 nan 0.000 0.526 100 G N -1.887 107.059 108.800 0.243 0.000 2.838 100 G HA2 0.498 4.458 3.960 -0.000 0.000 0.210 100 G HA3 0.498 4.458 3.960 -0.000 0.000 0.210 100 G C 0.871 175.897 174.900 0.209 0.000 1.153 100 G CA 0.887 46.125 45.100 0.230 0.000 0.778 100 G HN 1.989 nan 8.290 nan 0.000 0.539 101 G N -1.125 107.699 108.800 0.040 0.000 2.895 101 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 101 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 101 G C -0.541 174.258 174.900 -0.168 0.000 1.108 101 G CA -0.342 44.484 45.100 -0.456 0.000 0.761 101 G HN 0.556 nan 8.290 nan 0.000 0.611 102 T N 2.382 116.875 114.554 -0.102 0.000 2.809 102 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 102 T C 0.403 175.145 174.700 0.070 0.000 1.015 102 T CA -0.536 61.579 62.100 0.025 0.000 0.954 102 T CB 1.365 70.283 68.868 0.083 0.000 0.950 102 T HN 0.705 nan 8.240 nan 0.000 0.450 103 K N 3.345 123.774 120.400 0.050 0.000 2.349 103 K HA 0.334 4.654 4.320 -0.000 0.000 0.289 103 K C -0.504 176.170 176.600 0.123 0.000 1.064 103 K CA -0.645 55.693 56.287 0.084 0.000 0.947 103 K CB 0.204 32.745 32.500 0.068 0.000 1.007 103 K HN 0.310 nan 8.250 nan 0.000 0.478 104 L N 4.782 126.115 121.223 0.183 0.000 2.264 104 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 104 L C -0.444 176.515 176.870 0.148 0.000 1.044 104 L CA 0.500 55.440 54.840 0.167 0.000 0.807 104 L CB 0.793 42.995 42.059 0.238 0.000 1.192 104 L HN 0.773 nan 8.230 nan 0.000 0.425 105 E N 4.442 124.721 120.200 0.132 0.000 2.672 105 E HA 0.565 4.915 4.350 -0.000 0.000 0.235 105 E C -1.081 175.602 176.600 0.138 0.000 0.906 105 E CA -0.979 55.511 56.400 0.149 0.000 0.973 105 E CB 1.564 31.384 29.700 0.199 0.000 1.478 105 E HN 0.492 nan 8.360 nan 0.000 0.430 106 I N 1.034 121.703 120.570 0.166 0.000 2.418 106 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 106 I C -0.508 175.705 176.117 0.159 0.000 1.008 106 I CA -1.096 60.276 61.300 0.121 0.000 1.104 106 I CB 1.425 39.463 38.000 0.063 0.000 1.264 106 I HN 0.096 nan 8.210 nan 0.000 0.438 107 K N 6.056 126.524 120.400 0.113 0.000 2.416 107 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 107 K C -0.481 176.047 176.600 -0.121 0.000 1.037 107 K CA 0.233 56.577 56.287 0.095 0.000 0.995 107 K CB 0.459 33.006 32.500 0.078 0.000 0.938 107 K HN 0.604 nan 8.250 nan 0.000 0.475 108 R N 2.709 122.927 120.500 -0.470 0.000 2.725 108 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 108 R C -1.047 174.927 176.300 -0.543 0.000 0.987 108 R CA -0.775 54.969 56.100 -0.594 0.000 0.901 108 R CB 1.485 31.311 30.300 -0.791 0.000 1.207 108 R HN 0.739 nan 8.270 nan 0.000 0.463 109 A N 2.813 125.489 122.820 -0.240 0.000 2.555 109 A HA 0.038 4.358 4.320 -0.000 0.000 0.233 109 A C -0.381 177.186 177.584 -0.029 0.000 1.060 109 A CA 0.280 52.265 52.037 -0.087 0.000 0.759 109 A CB -0.046 18.931 19.000 -0.038 0.000 0.995 109 A HN 0.759 nan 8.150 nan 0.000 0.506 110 D N -0.081 120.400 120.400 0.135 0.000 2.362 110 D HA 0.497 5.137 4.640 -0.000 0.000 0.238 110 D C 0.187 176.639 176.300 0.254 0.000 1.212 110 D CA 1.651 55.831 54.000 0.299 0.000 0.902 110 D CB 0.646 41.592 40.800 0.244 0.000 1.180 110 D HN 0.915 nan 8.370 nan 0.000 0.445 111 A N -0.009 123.033 122.820 0.370 0.000 2.532 111 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 111 A C -0.910 176.879 177.584 0.342 0.000 1.058 111 A CA -0.554 51.655 52.037 0.287 0.000 0.729 111 A CB 1.111 20.251 19.000 0.232 0.000 1.285 111 A HN 0.556 nan 8.150 nan 0.000 0.396 112 A N 3.461 126.433 122.820 0.253 0.000 2.371 112 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 112 A C -2.235 175.452 177.584 0.171 0.000 1.089 112 A CA -1.418 50.759 52.037 0.233 0.000 0.794 112 A CB -0.244 18.855 19.000 0.166 0.000 1.029 112 A HN 0.602 nan 8.150 nan 0.000 0.488 113 P HA 0.101 nan 4.420 nan 0.000 0.271 113 P C -0.442 176.933 177.300 0.124 0.000 1.220 113 P CA 0.233 63.422 63.100 0.149 0.000 0.768 113 P CB 0.425 32.084 31.700 -0.068 0.000 0.848 114 T N 3.321 117.967 114.554 0.153 0.000 3.176 114 T HA 0.186 4.536 4.350 -0.000 0.000 0.301 114 T C 0.644 175.419 174.700 0.126 0.000 1.115 114 T CA -0.306 61.864 62.100 0.116 0.000 1.027 114 T CB -0.517 68.416 68.868 0.107 0.000 1.063 114 T HN 0.130 nan 8.240 nan 0.000 0.669 115 V N 3.467 123.432 119.914 0.085 0.000 2.740 115 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 115 V C 0.456 176.592 176.094 0.070 0.000 1.054 115 V CA -0.237 62.104 62.300 0.068 0.000 1.106 115 V CB 0.761 32.585 31.823 0.002 0.000 0.957 115 V HN 0.935 nan 8.190 nan 0.000 0.486 116 S N 4.831 120.585 115.700 0.089 0.000 2.592 116 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 116 S C -0.814 173.769 174.600 -0.028 0.000 1.169 116 S CA -0.493 57.728 58.200 0.036 0.000 0.958 116 S CB 1.526 64.864 63.200 0.228 0.000 1.095 116 S HN 0.669 nan 8.310 nan 0.000 0.471 117 I N 2.555 122.994 120.570 -0.219 0.000 2.530 117 I HA 0.732 4.902 4.170 -0.000 0.000 0.297 117 I C -1.863 174.010 176.117 -0.406 0.000 1.011 117 I CA -1.184 60.051 61.300 -0.109 0.000 1.107 117 I CB 1.114 39.153 38.000 0.066 0.000 1.285 117 I HN 0.636 nan 8.210 nan 0.000 0.436 118 F N 6.710 126.623 119.950 -0.062 0.000 2.507 118 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 118 F C -2.224 173.344 175.800 -0.386 0.000 1.116 118 F CA -2.266 55.609 58.000 -0.208 0.000 0.930 118 F CB 1.247 40.158 39.000 -0.149 0.000 1.146 118 F HN 0.257 nan 8.300 nan 0.000 0.447 119 P HA 0.129 nan 4.420 nan 0.000 0.271 119 P C -2.643 174.447 177.300 -0.350 0.000 1.244 119 P CA -1.062 61.572 63.100 -0.775 0.000 0.793 119 P CB 0.070 31.354 31.700 -0.694 0.000 0.984 120 P HA 0.077 nan 4.420 nan 0.000 0.275 120 P C 0.056 177.221 177.300 -0.227 0.000 1.276 120 P CA 0.225 63.097 63.100 -0.379 0.000 0.782 120 P CB 0.148 31.438 31.700 -0.683 0.000 0.851 121 S N 3.006 118.618 115.700 -0.147 0.000 2.516 121 S HA -0.144 4.326 4.470 -0.000 0.000 0.285 121 S C 1.804 176.362 174.600 -0.071 0.000 1.312 121 S CA 0.705 58.852 58.200 -0.088 0.000 1.026 121 S CB 0.159 63.315 63.200 -0.074 0.000 0.801 121 S HN 0.433 nan 8.310 nan 0.000 0.504 122 S N 1.816 117.494 115.700 -0.037 0.000 2.355 122 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 122 S C 1.622 176.211 174.600 -0.019 0.000 1.031 122 S CA 1.738 59.929 58.200 -0.016 0.000 0.993 122 S CB -0.656 62.542 63.200 -0.003 0.000 0.859 122 S HN 0.787 nan 8.310 nan 0.000 0.453 123 E N 1.150 121.335 120.200 -0.024 0.000 2.058 123 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 123 E C 2.158 178.741 176.600 -0.030 0.000 0.997 123 E CA 1.481 57.868 56.400 -0.022 0.000 0.801 123 E CB -0.309 29.377 29.700 -0.024 0.000 0.746 123 E HN 0.652 nan 8.360 nan 0.000 0.450 124 Q N 0.275 120.047 119.800 -0.047 0.000 2.096 124 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 124 Q C 2.074 178.044 176.000 -0.049 0.000 0.982 124 Q CA 1.251 57.019 55.803 -0.058 0.000 0.850 124 Q CB -0.105 28.579 28.738 -0.091 0.000 0.901 124 Q HN 0.318 nan 8.270 nan 0.000 0.422 125 L N -0.180 121.015 121.223 -0.047 0.000 2.093 125 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 125 L C 2.501 179.377 176.870 0.010 0.000 1.085 125 L CA 1.380 56.213 54.840 -0.012 0.000 0.755 125 L CB -0.586 41.482 42.059 0.015 0.000 0.904 125 L HN 0.308 nan 8.230 nan 0.000 0.435 126 T N -0.851 113.705 114.554 0.003 0.000 2.759 126 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 126 T C 2.037 176.740 174.700 0.005 0.000 1.042 126 T CA 1.738 63.842 62.100 0.007 0.000 1.140 126 T CB 0.007 68.877 68.868 0.003 0.000 0.864 126 T HN 0.287 nan 8.240 nan 0.000 0.455 127 S N -0.576 115.122 115.700 -0.004 0.000 2.461 127 S HA 0.278 4.748 4.470 -0.000 0.000 0.228 127 S C 1.621 176.221 174.600 -0.001 0.000 1.005 127 S CA 0.778 58.975 58.200 -0.005 0.000 0.942 127 S CB 0.237 63.430 63.200 -0.012 0.000 0.776 127 S HN 0.739 nan 8.310 nan 0.000 0.514 128 G N 0.359 109.161 108.800 0.003 0.000 2.159 128 G HA2 0.022 3.982 3.960 -0.000 0.000 0.170 128 G HA3 0.022 3.982 3.960 -0.000 0.000 0.170 128 G C 0.061 174.964 174.900 0.006 0.000 1.007 128 G CA -0.420 44.686 45.100 0.011 0.000 0.672 128 G HN 0.809 nan 8.290 nan 0.000 0.507 129 G N -1.076 107.716 108.800 -0.012 0.000 2.714 129 G HA2 0.992 4.952 3.960 -0.000 0.000 0.292 129 G HA3 0.992 4.952 3.960 -0.000 0.000 0.292 129 G C -0.630 174.229 174.900 -0.069 0.000 1.308 129 G CA -0.170 44.912 45.100 -0.030 0.000 0.964 129 G HN 1.716 nan 8.290 nan 0.000 0.484 130 A N 0.121 122.880 122.820 -0.102 0.000 2.509 130 A HA 0.715 5.035 4.320 -0.000 0.000 0.282 130 A C -0.536 176.912 177.584 -0.226 0.000 1.054 130 A CA -0.413 51.494 52.037 -0.216 0.000 0.820 130 A CB 1.172 20.011 19.000 -0.269 0.000 1.333 130 A HN 0.889 nan 8.150 nan 0.000 0.409 131 S N 0.682 116.238 115.700 -0.240 0.000 2.482 131 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 131 S C -0.421 174.041 174.600 -0.230 0.000 1.091 131 S CA -0.565 57.504 58.200 -0.219 0.000 1.057 131 S CB 1.725 64.828 63.200 -0.161 0.000 1.031 131 S HN 0.763 nan 8.310 nan 0.000 0.485 132 V N 3.665 123.443 119.914 -0.227 0.000 2.326 132 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 132 V C -0.171 175.984 176.094 0.102 0.000 1.015 132 V CA -0.669 61.598 62.300 -0.055 0.000 0.823 132 V CB 1.171 32.991 31.823 -0.006 0.000 1.009 132 V HN 0.703 nan 8.190 nan 0.000 0.436 133 V N 3.618 123.587 119.914 0.092 0.000 2.686 133 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 133 V C 0.163 176.305 176.094 0.080 0.000 1.057 133 V CA -0.317 61.978 62.300 -0.009 0.000 1.012 133 V CB 1.577 33.226 31.823 -0.290 0.000 1.006 133 V HN 0.983 nan 8.190 nan 0.000 0.477 134 c N 6.174 124.728 118.600 -0.077 0.000 2.505 134 c HA 0.641 5.210 4.570 -0.000 0.000 0.342 134 c C -0.873 173.097 174.090 -0.200 0.000 1.121 134 c CA -0.796 55.475 56.329 -0.097 0.000 1.306 134 c CB -0.312 42.127 42.510 -0.118 0.000 1.897 134 c HN 0.655 nan 8.230 nan 0.000 0.446 135 F N 5.467 125.522 119.950 0.174 0.000 2.394 135 F HA 0.663 5.190 4.527 -0.000 0.000 0.340 135 F C 0.124 175.984 175.800 0.100 0.000 1.105 135 F CA -0.868 57.206 58.000 0.122 0.000 1.124 135 F CB 1.224 40.309 39.000 0.142 0.000 1.145 135 F HN 0.287 nan 8.300 nan 0.000 0.505 136 L N 4.988 126.400 121.223 0.314 0.000 2.384 136 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 136 L C -0.379 176.729 176.870 0.397 0.000 1.024 136 L CA -0.320 54.684 54.840 0.273 0.000 0.899 136 L CB 0.174 42.342 42.059 0.183 0.000 1.243 136 L HN 0.472 nan 8.230 nan 0.000 0.449 137 N N 2.554 121.430 118.700 0.293 0.000 2.492 137 N HA 0.288 5.028 4.740 -0.000 0.000 0.289 137 N C -0.245 175.357 175.510 0.154 0.000 1.133 137 N CA -0.567 52.595 53.050 0.188 0.000 0.961 137 N CB 1.138 39.682 38.487 0.095 0.000 1.186 137 N HN 0.430 nan 8.380 nan 0.000 0.493 138 N N 0.727 119.418 118.700 -0.014 0.000 2.684 138 N HA -0.221 4.519 4.740 -0.000 0.000 0.284 138 N C -0.972 174.571 175.510 0.055 0.000 1.067 138 N CA 0.713 53.730 53.050 -0.055 0.000 0.791 138 N CB -1.246 37.236 38.487 -0.008 0.000 0.934 138 N HN 0.387 nan 8.380 nan 0.000 0.566 139 F N -0.633 119.386 119.950 0.116 0.000 2.598 139 F HA 0.810 5.337 4.527 -0.000 0.000 0.327 139 F C -0.612 175.343 175.800 0.258 0.000 1.057 139 F CA -1.558 56.481 58.000 0.066 0.000 0.957 139 F CB 1.116 39.986 39.000 -0.215 0.000 1.278 139 F HN 0.067 nan 8.300 nan 0.000 0.484 140 Y N 1.272 121.863 120.300 0.485 0.000 2.513 140 Y HA 0.609 5.159 4.550 -0.000 0.000 0.340 140 Y C -3.016 173.249 175.900 0.609 0.000 1.055 140 Y CA -2.222 56.172 58.100 0.491 0.000 1.020 140 Y CB 2.752 41.399 38.460 0.313 0.000 1.301 140 Y HN 0.432 nan 8.280 nan 0.000 0.453 141 P HA 0.243 nan 4.420 nan 0.000 0.302 141 P C -0.106 177.085 177.300 -0.181 0.000 1.307 141 P CA -0.227 62.450 63.100 -0.704 0.000 0.754 141 P CB 0.911 32.194 31.700 -0.696 0.000 1.298 142 K N -0.259 119.766 120.400 -0.624 0.000 2.020 142 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 142 K C -0.161 176.403 176.600 -0.059 0.000 1.050 142 K CA 1.605 57.504 56.287 -0.646 0.000 0.929 142 K CB -1.354 30.605 32.500 -0.901 0.000 0.714 142 K HN 0.340 nan 8.250 nan 0.000 0.443 143 D N 2.165 122.509 120.400 -0.094 0.000 2.497 143 D HA -0.022 4.618 4.640 -0.000 0.000 0.285 143 D C 0.046 176.374 176.300 0.046 0.000 1.452 143 D CA 0.835 54.816 54.000 -0.031 0.000 1.132 143 D CB 0.074 40.838 40.800 -0.060 0.000 1.132 143 D HN 0.264 nan 8.370 nan 0.000 0.555 144 I N 1.486 122.069 120.570 0.021 0.000 3.108 144 I HA 0.314 4.484 4.170 -0.000 0.000 0.312 144 I C -0.683 175.447 176.117 0.021 0.000 1.095 144 I CA -0.987 60.277 61.300 -0.060 0.000 1.000 144 I CB 2.614 40.299 38.000 -0.526 0.000 1.229 144 I HN 0.091 nan 8.210 nan 0.000 0.454 145 N N 2.397 121.092 118.700 -0.008 0.000 2.369 145 N HA 0.504 5.243 4.740 -0.000 0.000 0.287 145 N C -1.768 173.747 175.510 0.007 0.000 1.067 145 N CA -0.333 52.742 53.050 0.041 0.000 0.888 145 N CB 1.975 40.479 38.487 0.029 0.000 1.616 145 N HN 0.212 nan 8.380 nan 0.000 0.482 146 V N 2.229 122.168 119.914 0.042 0.000 3.093 146 V HA 0.665 4.785 4.120 -0.000 0.000 0.320 146 V C -0.347 175.743 176.094 -0.007 0.000 1.093 146 V CA -0.682 61.603 62.300 -0.025 0.000 1.016 146 V CB 1.901 33.705 31.823 -0.032 0.000 1.096 146 V HN 0.754 nan 8.190 nan 0.000 0.452 147 K N 1.085 121.428 120.400 -0.095 0.000 2.587 147 K HA 0.284 4.604 4.320 -0.000 0.000 0.256 147 K C -2.113 174.421 176.600 -0.110 0.000 0.974 147 K CA -0.521 55.751 56.287 -0.024 0.000 0.855 147 K CB 1.169 33.658 32.500 -0.018 0.000 1.292 147 K HN 0.568 nan 8.250 nan 0.000 0.444 148 W N 2.910 124.218 121.300 0.012 0.000 2.332 148 W HA 0.502 5.162 4.660 -0.000 0.000 0.351 148 W C -0.189 176.324 176.519 -0.011 0.000 1.195 148 W CA -0.168 57.184 57.345 0.012 0.000 1.334 148 W CB 1.259 30.736 29.460 0.028 0.000 1.206 148 W HN 0.329 nan 8.180 nan 0.000 0.637 149 K N 2.214 122.749 120.400 0.226 0.000 2.571 149 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 149 K C -1.475 175.125 176.600 0.001 0.000 0.956 149 K CA -0.631 55.697 56.287 0.067 0.000 0.822 149 K CB 1.767 34.262 32.500 -0.008 0.000 1.286 149 K HN 0.301 nan 8.250 nan 0.000 0.439 150 I N 2.906 123.404 120.570 -0.120 0.000 2.382 150 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 150 I C -0.636 175.248 176.117 -0.387 0.000 1.007 150 I CA -0.593 60.493 61.300 -0.357 0.000 1.142 150 I CB 1.487 39.201 38.000 -0.476 0.000 1.289 150 I HN 0.650 nan 8.210 nan 0.000 0.453 151 D N 5.758 125.940 120.400 -0.362 0.000 2.812 151 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 151 D C 1.227 177.432 176.300 -0.158 0.000 1.162 151 D CA 1.373 55.231 54.000 -0.236 0.000 0.740 151 D CB -0.781 39.896 40.800 -0.204 0.000 1.000 151 D HN 1.138 nan 8.370 nan 0.000 0.416 152 G N -0.357 108.364 108.800 -0.131 0.000 2.623 152 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.241 152 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.241 152 G C 0.585 175.441 174.900 -0.073 0.000 1.114 152 G CA 0.841 45.890 45.100 -0.085 0.000 0.682 152 G HN 0.735 nan 8.290 nan 0.000 0.524 153 S N 1.717 117.362 115.700 -0.092 0.000 2.525 153 S HA 0.377 4.847 4.470 -0.000 0.000 0.285 153 S C 0.320 174.890 174.600 -0.049 0.000 1.283 153 S CA 0.007 58.165 58.200 -0.069 0.000 1.072 153 S CB 1.557 64.704 63.200 -0.088 0.000 0.867 153 S HN 0.552 nan 8.310 nan 0.000 0.492 154 E N 1.913 122.106 120.200 -0.012 0.000 2.316 154 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 154 E C -0.058 176.567 176.600 0.040 0.000 1.029 154 E CA -0.506 55.910 56.400 0.026 0.000 0.871 154 E CB 0.545 30.264 29.700 0.032 0.000 1.022 154 E HN 0.361 nan 8.360 nan 0.000 0.418 155 R N 2.565 123.116 120.500 0.085 0.000 2.637 155 R HA 0.190 4.530 4.340 -0.000 0.000 0.291 155 R C -0.196 176.164 176.300 0.100 0.000 0.963 155 R CA -0.044 56.099 56.100 0.073 0.000 0.901 155 R CB 1.075 31.407 30.300 0.054 0.000 1.160 155 R HN 0.601 nan 8.270 nan 0.000 0.457 156 Q N 1.503 121.337 119.800 0.057 0.000 2.113 156 Q HA 0.313 4.653 4.340 -0.000 0.000 0.225 156 Q C -0.599 175.412 176.000 0.018 0.000 0.786 156 Q CA -0.329 55.511 55.803 0.060 0.000 0.989 156 Q CB 0.859 29.637 28.738 0.068 0.000 1.174 156 Q HN 0.466 nan 8.270 nan 0.000 0.470 157 N N 1.173 119.872 118.700 -0.002 0.000 2.469 157 N HA 0.268 5.008 4.740 -0.000 0.000 0.239 157 N C 0.507 175.983 175.510 -0.056 0.000 1.053 157 N CA 0.685 53.726 53.050 -0.015 0.000 0.937 157 N CB 1.423 39.910 38.487 0.001 0.000 1.163 157 N HN 0.434 nan 8.380 nan 0.000 0.509 158 G N 0.464 109.222 108.800 -0.070 0.000 2.260 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.179 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.179 158 G C -0.173 174.624 174.900 -0.173 0.000 1.002 158 G CA -0.546 44.485 45.100 -0.115 0.000 0.677 158 G HN 0.387 nan 8.290 nan 0.000 0.486 159 V N 2.761 122.581 119.914 -0.156 0.000 2.405 159 V HA 0.537 4.657 4.120 -0.000 0.000 0.264 159 V C 0.658 176.734 176.094 -0.030 0.000 1.048 159 V CA 0.035 62.244 62.300 -0.152 0.000 0.966 159 V CB 1.010 32.801 31.823 -0.053 0.000 1.015 159 V HN 0.311 nan 8.190 nan 0.000 0.477 160 L N 5.294 126.492 121.223 -0.041 0.000 2.329 160 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 160 L C -0.288 176.568 176.870 -0.024 0.000 1.014 160 L CA -0.481 54.357 54.840 -0.004 0.000 0.814 160 L CB 1.941 43.989 42.059 -0.020 0.000 1.257 160 L HN 0.561 nan 8.230 nan 0.000 0.424 161 N N 0.508 119.177 118.700 -0.052 0.000 2.381 161 N HA 0.639 5.379 4.740 -0.000 0.000 0.294 161 N C -1.300 173.940 175.510 -0.450 0.000 1.216 161 N CA -0.595 52.255 53.050 -0.333 0.000 0.803 161 N CB 2.208 40.358 38.487 -0.562 0.000 1.372 161 N HN 0.420 nan 8.380 nan 0.000 0.500 162 S N 0.158 115.431 115.700 -0.711 0.000 2.689 162 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 162 S C -1.843 172.539 174.600 -0.363 0.000 1.176 162 S CA -0.717 57.284 58.200 -0.331 0.000 1.014 162 S CB 0.260 63.414 63.200 -0.078 0.000 1.071 162 S HN 0.415 nan 8.310 nan 0.000 0.478 163 W N 3.420 124.802 121.300 0.136 0.000 2.512 163 W HA 0.418 5.078 4.660 -0.000 0.000 0.335 163 W C 0.871 177.473 176.519 0.138 0.000 1.088 163 W CA -0.767 56.676 57.345 0.164 0.000 1.236 163 W CB 1.695 31.254 29.460 0.165 0.000 1.307 163 W HN 0.743 nan 8.180 nan 0.000 0.567 164 T N -1.459 113.284 114.554 0.315 0.000 2.884 164 T HA 0.303 4.653 4.350 -0.000 0.000 0.277 164 T C -0.182 174.650 174.700 0.220 0.000 0.976 164 T CA -0.681 61.532 62.100 0.187 0.000 0.956 164 T CB 1.739 70.646 68.868 0.064 0.000 1.113 164 T HN 0.198 nan 8.240 nan 0.000 0.554 165 D N 0.653 121.110 120.400 0.095 0.000 2.294 165 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 165 D C 0.131 176.331 176.300 -0.167 0.000 1.058 165 D CA -0.371 53.668 54.000 0.065 0.000 0.950 165 D CB 1.090 41.916 40.800 0.043 0.000 1.158 165 D HN 0.681 nan 8.370 nan 0.000 0.453 166 Q N 1.369 120.987 119.800 -0.303 0.000 2.304 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.315 166 Q C -0.057 175.740 176.000 -0.339 0.000 1.075 166 Q CA 0.368 55.763 55.803 -0.679 0.000 0.988 166 Q CB 0.531 29.090 28.738 -0.299 0.000 1.146 166 Q HN 0.366 nan 8.270 nan 0.000 0.383 167 D N 2.206 122.394 120.400 -0.354 0.000 2.414 167 D HA -0.068 4.572 4.640 -0.000 0.000 0.242 167 D C 0.477 176.697 176.300 -0.133 0.000 1.129 167 D CA 0.351 54.234 54.000 -0.195 0.000 0.885 167 D CB 1.442 42.134 40.800 -0.179 0.000 1.198 167 D HN 0.656 nan 8.370 nan 0.000 0.437 168 S N 3.069 118.717 115.700 -0.086 0.000 2.387 168 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 168 S C 1.570 176.141 174.600 -0.049 0.000 1.026 168 S CA 1.140 59.307 58.200 -0.055 0.000 0.972 168 S CB 0.165 63.343 63.200 -0.037 0.000 0.814 168 S HN 0.491 nan 8.310 nan 0.000 0.477 169 K N 0.562 120.930 120.400 -0.054 0.000 2.128 169 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 169 K C 1.357 177.925 176.600 -0.053 0.000 1.050 169 K CA 1.227 57.486 56.287 -0.046 0.000 0.966 169 K CB -0.019 32.457 32.500 -0.041 0.000 0.759 169 K HN 0.493 nan 8.250 nan 0.000 0.454 170 D N -0.741 119.619 120.400 -0.067 0.000 2.363 170 D HA 0.037 4.677 4.640 -0.000 0.000 0.214 170 D C -0.333 175.916 176.300 -0.085 0.000 1.093 170 D CA 0.003 53.962 54.000 -0.069 0.000 0.837 170 D CB 0.315 41.079 40.800 -0.062 0.000 0.948 170 D HN -0.119 nan 8.370 nan 0.000 0.507 171 S N -0.646 114.997 115.700 -0.095 0.000 3.477 171 S HA -0.201 4.268 4.470 -0.000 0.000 0.357 171 S C 0.690 175.249 174.600 -0.069 0.000 1.083 171 S CA 1.150 59.296 58.200 -0.091 0.000 1.042 171 S CB -2.441 60.713 63.200 -0.077 0.000 0.911 171 S HN 0.873 nan 8.310 nan 0.000 0.490 172 T N -2.292 112.172 114.554 -0.149 0.000 2.797 172 T HA 0.828 5.178 4.350 -0.000 0.000 0.267 172 T C -0.233 174.128 174.700 -0.564 0.000 0.986 172 T CA -0.609 61.436 62.100 -0.091 0.000 0.999 172 T CB 1.014 69.855 68.868 -0.045 0.000 1.508 172 T HN 0.155 nan 8.240 nan 0.000 0.595 173 Y N -1.363 118.704 120.300 -0.388 0.000 2.805 173 Y HA 0.766 5.316 4.550 -0.000 0.000 0.323 173 Y C 0.047 175.485 175.900 -0.768 0.000 1.279 173 Y CA -0.920 56.830 58.100 -0.584 0.000 1.103 173 Y CB 2.085 40.089 38.460 -0.761 0.000 1.324 173 Y HN 0.889 nan 8.280 nan 0.000 0.498 174 S N 0.936 116.439 115.700 -0.328 0.000 2.587 174 S HA 0.664 5.133 4.470 -0.000 0.000 0.269 174 S C -1.814 172.892 174.600 0.177 0.000 1.154 174 S CA -0.866 57.291 58.200 -0.071 0.000 0.824 174 S CB 2.113 65.288 63.200 -0.040 0.000 1.118 174 S HN 0.566 nan 8.310 nan 0.000 0.462 175 M N 2.603 122.352 119.600 0.248 0.000 2.294 175 M HA 0.427 4.907 4.480 -0.000 0.000 0.280 175 M C -1.263 175.085 176.300 0.081 0.000 1.085 175 M CA -0.194 55.151 55.300 0.075 0.000 0.969 175 M CB 1.855 34.495 32.600 0.067 0.000 1.770 175 M HN 0.721 nan 8.290 nan 0.000 0.485 176 S N 2.576 118.277 115.700 0.001 0.000 2.654 176 S HA 0.798 5.268 4.470 -0.000 0.000 0.283 176 S C -0.913 173.631 174.600 -0.094 0.000 1.180 176 S CA -0.268 57.971 58.200 0.065 0.000 1.021 176 S CB 1.734 65.018 63.200 0.140 0.000 1.018 176 S HN 0.752 nan 8.310 nan 0.000 0.532 177 S N 1.562 117.245 115.700 -0.027 0.000 2.592 177 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 177 S C -1.615 173.090 174.600 0.175 0.000 1.169 177 S CA -0.530 57.717 58.200 0.079 0.000 0.958 177 S CB 1.354 64.674 63.200 0.201 0.000 1.095 177 S HN 0.792 nan 8.310 nan 0.000 0.471 178 T N 4.543 119.127 114.554 0.050 0.000 2.890 178 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 178 T C -0.874 173.635 174.700 -0.317 0.000 0.993 178 T CA -0.398 61.649 62.100 -0.088 0.000 0.979 178 T CB 1.129 69.938 68.868 -0.098 0.000 0.967 178 T HN 0.581 nan 8.240 nan 0.000 0.441 179 L N 4.386 125.185 121.223 -0.707 0.000 2.268 179 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 179 L C -0.137 176.458 176.870 -0.459 0.000 1.064 179 L CA 0.154 54.483 54.840 -0.852 0.000 0.824 179 L CB 0.350 41.440 42.059 -1.616 0.000 1.202 179 L HN 0.604 nan 8.230 nan 0.000 0.433 180 T N 6.508 120.893 114.554 -0.283 0.000 2.738 180 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 180 T C 0.047 174.679 174.700 -0.114 0.000 0.962 180 T CA -0.399 61.595 62.100 -0.177 0.000 0.972 180 T CB 0.358 69.152 68.868 -0.124 0.000 0.928 180 T HN 0.415 nan 8.240 nan 0.000 0.474 181 L N 1.542 122.718 121.223 -0.079 0.000 2.260 181 L HA 0.640 4.980 4.340 -0.000 0.000 0.265 181 L C 0.645 177.527 176.870 0.020 0.000 1.015 181 L CA -1.352 53.491 54.840 0.004 0.000 0.826 181 L CB 1.097 43.212 42.059 0.092 0.000 1.373 181 L HN 0.408 nan 8.230 nan 0.000 0.450 182 T N -0.599 113.989 114.554 0.057 0.000 2.849 182 T HA 0.073 4.423 4.350 -0.000 0.000 0.284 182 T C 0.989 175.747 174.700 0.097 0.000 1.004 182 T CA -0.572 61.559 62.100 0.053 0.000 1.021 182 T CB 1.365 70.263 68.868 0.049 0.000 1.013 182 T HN 0.517 nan 8.240 nan 0.000 0.527 183 K N 1.143 121.592 120.400 0.082 0.000 2.152 183 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 183 K C 1.397 178.103 176.600 0.176 0.000 1.048 183 K CA 2.241 58.607 56.287 0.131 0.000 0.933 183 K CB -0.380 32.170 32.500 0.084 0.000 0.721 183 K HN 0.751 nan 8.250 nan 0.000 0.447 184 D N -0.702 119.763 120.400 0.109 0.000 2.162 184 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 184 D C 1.813 178.160 176.300 0.078 0.000 0.964 184 D CA 0.703 54.748 54.000 0.075 0.000 0.847 184 D CB -0.423 40.399 40.800 0.036 0.000 0.988 184 D HN 0.351 nan 8.370 nan 0.000 0.480 185 E N -1.015 119.249 120.200 0.106 0.000 2.204 185 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 185 E C 1.604 178.356 176.600 0.254 0.000 0.990 185 E CA 0.647 57.126 56.400 0.131 0.000 0.821 185 E CB -0.211 29.575 29.700 0.144 0.000 0.750 185 E HN 0.467 nan 8.360 nan 0.000 0.477 186 Y N 1.355 121.753 120.300 0.163 0.000 2.153 186 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 186 Y C 1.369 177.428 175.900 0.265 0.000 1.127 186 Y CA 1.599 59.849 58.100 0.250 0.000 1.131 186 Y CB -0.074 38.443 38.460 0.096 0.000 0.995 186 Y HN -0.039 nan 8.280 nan 0.000 0.505 187 E N 0.544 120.680 120.200 -0.107 0.000 2.461 187 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 187 E C 0.639 177.161 176.600 -0.129 0.000 1.129 187 E CA 0.082 56.361 56.400 -0.202 0.000 0.902 187 E CB -0.081 29.590 29.700 -0.048 0.000 0.963 187 E HN 0.441 nan 8.360 nan 0.000 0.503 188 R N 0.361 120.786 120.500 -0.124 0.000 2.700 188 R HA 0.200 4.540 4.340 -0.000 0.000 0.377 188 R C -0.335 175.666 176.300 -0.497 0.000 1.130 188 R CA -0.042 55.906 56.100 -0.253 0.000 1.055 188 R CB 0.405 30.550 30.300 -0.258 0.000 1.387 188 R HN 0.067 nan 8.270 nan 0.000 0.580 189 H N -2.308 116.702 119.070 -0.100 0.000 2.883 189 H HA 0.181 4.737 4.556 -0.000 0.000 0.277 189 H C -0.431 174.782 175.328 -0.190 0.000 1.451 189 H CA -0.729 55.221 56.048 -0.164 0.000 1.157 189 H CB 1.230 30.847 29.762 -0.242 0.000 1.851 189 H HN -0.036 nan 8.280 nan 0.000 0.566 190 N N -0.921 117.713 118.700 -0.110 0.000 2.209 190 N HA -0.037 4.703 4.740 -0.000 0.000 0.249 190 N C -0.336 175.025 175.510 -0.248 0.000 1.146 190 N CA 0.269 53.254 53.050 -0.108 0.000 0.800 190 N CB 0.983 39.436 38.487 -0.056 0.000 1.521 190 N HN 0.269 nan 8.380 nan 0.000 0.498 191 S N 0.215 115.669 115.700 -0.410 0.000 2.475 191 S HA 0.359 4.829 4.470 -0.000 0.000 0.281 191 S C -1.459 172.677 174.600 -0.774 0.000 1.198 191 S CA -0.366 57.563 58.200 -0.450 0.000 1.063 191 S CB 0.121 63.155 63.200 -0.277 0.000 0.972 191 S HN 0.219 nan 8.310 nan 0.000 0.486 192 Y N 2.710 122.779 120.300 -0.385 0.000 2.327 192 Y HA 0.360 4.910 4.550 -0.000 0.000 0.325 192 Y C 0.367 176.139 175.900 -0.215 0.000 0.999 192 Y CA -0.733 57.187 58.100 -0.300 0.000 1.195 192 Y CB 2.195 40.311 38.460 -0.573 0.000 1.132 192 Y HN 0.512 nan 8.280 nan 0.000 0.455 193 T N 2.904 117.471 114.554 0.021 0.000 2.807 193 T HA 0.305 4.655 4.350 -0.000 0.000 0.279 193 T C -1.083 173.479 174.700 -0.230 0.000 0.993 193 T CA -0.471 61.583 62.100 -0.077 0.000 0.970 193 T CB 0.993 69.809 68.868 -0.087 0.000 0.950 193 T HN 0.707 nan 8.240 nan 0.000 0.441 194 c N 4.313 122.696 118.600 -0.361 0.000 2.281 194 c HA 0.560 5.130 4.570 -0.000 0.000 0.325 194 c C -0.200 173.678 174.090 -0.353 0.000 1.282 194 c CA -0.464 55.480 56.329 -0.642 0.000 1.640 194 c CB -0.594 41.507 42.510 -0.682 0.000 2.288 194 c HN 0.898 nan 8.230 nan 0.000 0.507 195 E N 3.600 123.605 120.200 -0.325 0.000 2.199 195 E HA 0.590 4.940 4.350 -0.000 0.000 0.265 195 E C -0.812 175.692 176.600 -0.159 0.000 0.882 195 E CA -0.260 56.029 56.400 -0.184 0.000 0.759 195 E CB 1.902 31.526 29.700 -0.126 0.000 1.148 195 E HN 0.814 nan 8.360 nan 0.000 0.412 196 A N 2.764 125.513 122.820 -0.119 0.000 2.273 196 A HA 0.479 4.799 4.320 -0.000 0.000 0.315 196 A C -0.376 177.171 177.584 -0.062 0.000 1.256 196 A CA -0.605 51.371 52.037 -0.102 0.000 0.851 196 A CB 0.931 19.864 19.000 -0.113 0.000 1.172 196 A HN 0.465 nan 8.150 nan 0.000 0.508 197 T N 2.683 117.209 114.554 -0.048 0.000 2.756 197 T HA 0.505 4.854 4.350 -0.000 0.000 0.290 197 T C -0.627 174.079 174.700 0.011 0.000 0.985 197 T CA 0.084 62.172 62.100 -0.020 0.000 0.955 197 T CB 0.252 69.107 68.868 -0.021 0.000 0.930 197 T HN 0.749 nan 8.240 nan 0.000 0.451 198 H N 1.808 120.817 119.070 -0.103 0.000 2.747 198 H HA 0.400 4.956 4.556 -0.000 0.000 0.371 198 H C 0.450 175.741 175.328 -0.061 0.000 1.161 198 H CA -1.366 54.610 56.048 -0.121 0.000 1.167 198 H CB 1.376 31.040 29.762 -0.164 0.000 1.732 198 H HN 0.511 nan 8.280 nan 0.000 0.544 199 K N 1.595 121.614 120.400 -0.634 0.000 3.156 199 K HA -0.007 4.313 4.320 -0.000 0.000 0.276 199 K C -0.098 176.280 176.600 -0.369 0.000 0.852 199 K CA 1.268 57.301 56.287 -0.423 0.000 1.083 199 K CB -0.441 31.852 32.500 -0.345 0.000 1.018 199 K HN 0.648 nan 8.250 nan 0.000 0.444 200 T N -4.457 109.941 114.554 -0.260 0.000 3.125 200 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 200 T C 0.526 175.217 174.700 -0.016 0.000 0.981 200 T CA -0.271 61.788 62.100 -0.068 0.000 1.069 200 T CB 0.258 69.188 68.868 0.103 0.000 1.091 200 T HN 0.101 nan 8.240 nan 0.000 0.460 201 S N 2.114 117.812 115.700 -0.002 0.000 2.498 201 S HA 0.438 4.908 4.470 -0.000 0.000 0.317 201 S C 1.232 175.825 174.600 -0.012 0.000 1.090 201 S CA -0.202 57.999 58.200 0.003 0.000 1.089 201 S CB 1.210 64.423 63.200 0.021 0.000 0.997 201 S HN 0.551 nan 8.310 nan 0.000 0.470 202 T N 1.326 115.871 114.554 -0.015 0.000 2.996 202 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 202 T C 0.625 175.317 174.700 -0.014 0.000 1.126 202 T CA 0.697 62.786 62.100 -0.018 0.000 1.103 202 T CB -0.515 68.344 68.868 -0.014 0.000 0.870 202 T HN 0.529 nan 8.240 nan 0.000 0.528 203 S N 1.551 117.245 115.700 -0.010 0.000 2.454 203 S HA 0.604 5.074 4.470 -0.000 0.000 0.306 203 S C -3.111 171.482 174.600 -0.011 0.000 1.100 203 S CA -1.905 56.289 58.200 -0.010 0.000 1.087 203 S CB 1.666 64.862 63.200 -0.007 0.000 1.019 203 S HN 0.032 nan 8.310 nan 0.000 0.480 204 P HA 0.247 nan 4.420 nan 0.000 0.267 204 P C -0.840 176.444 177.300 -0.026 0.000 1.205 204 P CA -0.321 62.764 63.100 -0.025 0.000 0.765 204 P CB 0.147 31.826 31.700 -0.036 0.000 0.828 205 I N 3.924 124.479 120.570 -0.025 0.000 2.452 205 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 205 I C 0.349 176.436 176.117 -0.050 0.000 1.079 205 I CA 0.349 61.634 61.300 -0.024 0.000 1.387 205 I CB 0.238 38.231 38.000 -0.011 0.000 1.404 205 I HN 0.063 nan 8.210 nan 0.000 0.522 206 V N 6.617 126.502 119.914 -0.047 0.000 2.919 206 V HA 0.699 4.819 4.120 -0.000 0.000 0.316 206 V C -0.102 175.959 176.094 -0.056 0.000 1.077 206 V CA -0.953 61.306 62.300 -0.067 0.000 0.977 206 V CB 2.272 34.059 31.823 -0.060 0.000 1.039 206 V HN 0.560 nan 8.190 nan 0.000 0.441 207 K N 1.621 121.979 120.400 -0.069 0.000 2.561 207 K HA 0.714 5.033 4.320 -0.000 0.000 0.254 207 K C -1.397 175.189 176.600 -0.023 0.000 0.942 207 K CA -0.434 55.830 56.287 -0.039 0.000 0.818 207 K CB 2.269 34.741 32.500 -0.046 0.000 1.306 207 K HN 0.790 nan 8.250 nan 0.000 0.435 208 S N 1.076 116.793 115.700 0.029 0.000 2.705 208 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 208 S C -1.302 173.409 174.600 0.185 0.000 1.174 208 S CA -0.938 57.296 58.200 0.056 0.000 0.823 208 S CB 1.396 64.576 63.200 -0.033 0.000 1.162 208 S HN 0.569 nan 8.310 nan 0.000 0.487 209 F N -0.728 119.283 119.950 0.102 0.000 2.741 209 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 209 F C -1.795 174.110 175.800 0.174 0.000 1.153 209 F CA -0.921 57.146 58.000 0.111 0.000 0.931 209 F CB 1.107 40.167 39.000 0.100 0.000 1.335 209 F HN 0.418 nan 8.300 nan 0.000 0.460 210 N N 1.416 120.323 118.700 0.346 0.000 2.540 210 N HA 0.334 5.074 4.740 -0.000 0.000 0.275 210 N C -0.860 174.852 175.510 0.336 0.000 1.053 210 N CA -0.942 52.242 53.050 0.224 0.000 0.876 210 N CB 1.558 40.102 38.487 0.094 0.000 1.284 210 N HN 0.833 nan 8.380 nan 0.000 0.518 211 R N 0.000 120.757 120.500 0.428 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.309 56.100 0.349 0.000 0.921 211 R CB 0.000 30.414 30.300 0.190 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535