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 1tzh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQASY SSVAWYQQKP GKAPKLLIYA DATA SEQUENCE ASYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQX SSASPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.396 121.956 120.570 -0.016 0.000 2.813 2 I HA -0.068 4.101 4.170 -0.000 0.000 0.287 2 I C 0.874 176.988 176.117 -0.005 0.000 1.196 2 I CA 0.403 61.694 61.300 -0.015 0.000 1.421 2 I CB 0.519 38.502 38.000 -0.029 0.000 1.365 2 I HN 0.072 nan 8.210 nan 0.000 0.591 3 Q N 6.486 126.287 119.800 0.001 0.000 2.303 3 Q HA 0.399 4.739 4.340 -0.000 0.000 0.257 3 Q C -0.838 175.174 176.000 0.020 0.000 0.941 3 Q CA -0.361 55.449 55.803 0.012 0.000 0.931 3 Q CB 1.510 30.256 28.738 0.012 0.000 1.215 3 Q HN 0.434 nan 8.270 nan 0.000 0.437 4 M N 1.349 120.967 119.600 0.030 0.000 2.716 4 M HA 0.544 5.024 4.480 -0.000 0.000 0.307 4 M C -0.506 175.829 176.300 0.058 0.000 1.223 4 M CA -0.630 54.695 55.300 0.041 0.000 0.871 4 M CB 1.880 34.503 32.600 0.038 0.000 1.739 4 M HN 0.315 nan 8.290 nan 0.000 0.475 5 T N 1.401 115.997 114.554 0.071 0.000 3.842 5 T HA 0.287 4.637 4.350 -0.000 0.000 0.336 5 T C -0.873 173.890 174.700 0.104 0.000 0.900 5 T CA -0.601 61.547 62.100 0.080 0.000 1.022 5 T CB 1.406 70.314 68.868 0.066 0.000 1.068 5 T HN 0.542 nan 8.240 nan 0.000 0.464 6 Q N 1.474 121.345 119.800 0.118 0.000 2.222 6 Q HA 0.774 5.114 4.340 -0.000 0.000 0.252 6 Q C -0.595 175.483 176.000 0.131 0.000 0.926 6 Q CA -0.762 55.133 55.803 0.155 0.000 0.899 6 Q CB 1.577 30.422 28.738 0.179 0.000 1.250 6 Q HN 0.577 nan 8.270 nan 0.000 0.441 7 S N 2.629 118.415 115.700 0.143 0.000 2.571 7 S HA 0.567 5.037 4.470 -0.000 0.000 0.284 7 S C -2.493 172.170 174.600 0.106 0.000 1.128 7 S CA -1.158 57.105 58.200 0.106 0.000 0.970 7 S CB 1.773 65.026 63.200 0.088 0.000 1.039 7 S HN 0.457 nan 8.310 nan 0.000 0.485 8 P HA 0.336 nan 4.420 nan 0.000 0.297 8 P C 0.657 178.005 177.300 0.080 0.000 1.307 8 P CA -0.597 62.546 63.100 0.073 0.000 0.773 8 P CB 0.702 32.438 31.700 0.060 0.000 1.265 9 S N -1.532 114.207 115.700 0.066 0.000 2.425 9 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 9 S C 0.848 175.485 174.600 0.062 0.000 1.024 9 S CA 0.502 58.740 58.200 0.063 0.000 0.951 9 S CB -0.800 62.430 63.200 0.051 0.000 0.796 9 S HN 0.671 nan 8.310 nan 0.000 0.498 10 S N 0.847 116.584 115.700 0.062 0.000 2.588 10 S HA 0.791 5.261 4.470 -0.000 0.000 0.275 10 S C -1.138 173.511 174.600 0.083 0.000 1.130 10 S CA -0.923 57.322 58.200 0.076 0.000 0.855 10 S CB 1.814 65.052 63.200 0.063 0.000 1.116 10 S HN 0.957 nan 8.310 nan 0.000 0.472 11 L N -1.140 120.149 121.223 0.110 0.000 2.434 11 L HA 0.925 5.264 4.340 -0.000 0.000 0.260 11 L C -1.185 175.774 176.870 0.148 0.000 0.983 11 L CA -0.459 54.448 54.840 0.111 0.000 0.820 11 L CB 2.145 44.263 42.059 0.099 0.000 1.361 11 L HN 0.609 nan 8.230 nan 0.000 0.410 12 S N 1.951 117.736 115.700 0.142 0.000 2.474 12 S HA 0.931 5.401 4.470 -0.000 0.000 0.321 12 S C -0.274 174.424 174.600 0.162 0.000 1.080 12 S CA -0.103 58.201 58.200 0.173 0.000 1.106 12 S CB 1.163 64.477 63.200 0.190 0.000 0.984 12 S HN 1.055 nan 8.310 nan 0.000 0.464 13 A N 2.785 125.731 122.820 0.210 0.000 2.479 13 A HA 0.912 5.232 4.320 -0.000 0.000 0.296 13 A C -0.376 177.357 177.584 0.249 0.000 1.121 13 A CA -0.793 51.372 52.037 0.213 0.000 0.743 13 A CB 1.363 20.495 19.000 0.219 0.000 1.323 13 A HN 0.645 nan 8.150 nan 0.000 0.415 14 S N -0.553 115.262 115.700 0.192 0.000 2.621 14 S HA 0.580 5.050 4.470 -0.000 0.000 0.302 14 S C -0.162 174.569 174.600 0.218 0.000 1.093 14 S CA -0.719 57.594 58.200 0.189 0.000 1.017 14 S CB 1.508 64.757 63.200 0.081 0.000 1.077 14 S HN 0.718 nan 8.310 nan 0.000 0.517 15 V N 1.974 122.027 119.914 0.232 0.000 2.617 15 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 15 V C 1.484 177.604 176.094 0.042 0.000 1.040 15 V CA 1.752 64.131 62.300 0.131 0.000 1.149 15 V CB -0.155 31.746 31.823 0.131 0.000 0.914 15 V HN 1.363 nan 8.190 nan 0.000 0.487 16 G N 3.828 112.620 108.800 -0.013 0.000 2.213 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 16 G C -0.061 174.816 174.900 -0.037 0.000 0.991 16 G CA 0.010 45.092 45.100 -0.030 0.000 0.629 16 G HN 0.674 nan 8.290 nan 0.000 0.517 17 D N 0.320 120.705 120.400 -0.025 0.000 2.372 17 D HA 0.424 5.063 4.640 -0.000 0.000 0.243 17 D C 0.875 177.133 176.300 -0.071 0.000 1.121 17 D CA -0.140 53.844 54.000 -0.028 0.000 0.898 17 D CB 0.662 41.466 40.800 0.007 0.000 1.202 17 D HN 0.480 nan 8.370 nan 0.000 0.428 18 R N 1.541 122.000 120.500 -0.067 0.000 2.234 18 R HA 0.390 4.730 4.340 -0.000 0.000 0.324 18 R C -1.348 174.900 176.300 -0.086 0.000 1.054 18 R CA -0.434 55.610 56.100 -0.093 0.000 0.912 18 R CB 0.411 30.665 30.300 -0.077 0.000 1.030 18 R HN 0.146 nan 8.270 nan 0.000 0.455 19 V N 3.978 123.817 119.914 -0.125 0.000 2.513 19 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 19 V C -0.332 175.677 176.094 -0.140 0.000 1.035 19 V CA -0.516 61.715 62.300 -0.114 0.000 0.889 19 V CB 2.208 33.947 31.823 -0.139 0.000 0.988 19 V HN 0.837 nan 8.190 nan 0.000 0.440 20 T N 6.340 120.834 114.554 -0.101 0.000 2.833 20 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 20 T C -0.424 174.229 174.700 -0.078 0.000 1.015 20 T CA -0.086 61.952 62.100 -0.103 0.000 0.963 20 T CB 0.521 69.352 68.868 -0.062 0.000 0.955 20 T HN 0.358 nan 8.240 nan 0.000 0.449 21 I N 3.161 123.655 120.570 -0.127 0.000 2.412 21 I HA 0.540 4.710 4.170 -0.000 0.000 0.296 21 I C 0.645 176.793 176.117 0.052 0.000 0.987 21 I CA -0.656 60.619 61.300 -0.042 0.000 1.180 21 I CB 2.000 39.944 38.000 -0.094 0.000 1.340 21 I HN 0.534 nan 8.210 nan 0.000 0.455 22 T N 3.710 118.378 114.554 0.191 0.000 2.916 22 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 22 T C -1.184 173.737 174.700 0.367 0.000 1.055 22 T CA -0.631 61.632 62.100 0.272 0.000 1.009 22 T CB 1.815 70.775 68.868 0.153 0.000 1.118 22 T HN 0.758 nan 8.240 nan 0.000 0.497 23 c N 4.597 123.429 118.600 0.387 0.000 2.620 23 c HA 0.658 5.228 4.570 -0.000 0.000 0.356 23 c C -0.451 173.791 174.090 0.253 0.000 1.082 23 c CA -0.669 55.842 56.329 0.304 0.000 1.293 23 c CB 0.285 42.944 42.510 0.247 0.000 1.836 23 c HN 1.055 nan 8.230 nan 0.000 0.453 24 R N 3.701 124.296 120.500 0.159 0.000 2.368 24 R HA 0.765 5.105 4.340 -0.000 0.000 0.302 24 R C -0.527 175.837 176.300 0.106 0.000 1.002 24 R CA 0.105 56.273 56.100 0.113 0.000 0.929 24 R CB 1.763 32.103 30.300 0.067 0.000 1.073 24 R HN 0.932 nan 8.270 nan 0.000 0.464 25 A N 2.062 124.947 122.820 0.108 0.000 2.381 25 A HA 0.255 4.575 4.320 -0.000 0.000 0.299 25 A C -0.468 177.145 177.584 0.048 0.000 1.049 25 A CA -0.679 51.411 52.037 0.090 0.000 0.715 25 A CB 1.375 20.466 19.000 0.151 0.000 1.222 25 A HN 0.690 nan 8.150 nan 0.000 0.428 26 S N 2.687 118.399 115.700 0.020 0.000 3.483 26 S HA 0.469 4.938 4.470 -0.000 0.000 0.274 26 S C -0.029 174.561 174.600 -0.016 0.000 1.289 26 S CA -0.336 57.864 58.200 -0.001 0.000 0.938 26 S CB -0.657 62.542 63.200 -0.002 0.000 1.453 26 S HN 0.874 nan 8.310 nan 0.000 0.494 27 Q N 1.531 121.314 119.800 -0.027 0.000 2.683 27 Q HA 0.823 5.163 4.340 -0.000 0.000 0.302 27 Q C -0.643 175.283 176.000 -0.123 0.000 1.042 27 Q CA -1.520 54.247 55.803 -0.061 0.000 0.773 27 Q CB 1.187 29.903 28.738 -0.037 0.000 1.508 27 Q HN 0.471 nan 8.270 nan 0.000 0.459 28 A N 0.759 123.438 122.820 -0.235 0.000 2.346 28 A HA 0.267 4.587 4.320 -0.000 0.000 0.252 28 A C 0.982 178.325 177.584 -0.402 0.000 1.089 28 A CA 0.157 51.934 52.037 -0.434 0.000 0.797 28 A CB 0.260 18.704 19.000 -0.926 0.000 1.047 28 A HN 0.909 nan 8.150 nan 0.000 0.494 29 S N -0.512 114.970 115.700 -0.363 0.000 2.515 29 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 29 S C 1.082 175.643 174.600 -0.064 0.000 0.987 29 S CA 1.401 59.506 58.200 -0.158 0.000 0.936 29 S CB -0.641 62.520 63.200 -0.065 0.000 0.766 29 S HN 0.973 nan 8.310 nan 0.000 0.528 30 Y N 0.336 120.657 120.300 0.035 0.000 2.457 30 Y HA 0.577 5.127 4.550 -0.000 0.000 0.263 30 Y C 0.512 176.444 175.900 0.054 0.000 1.164 30 Y CA -1.119 57.006 58.100 0.041 0.000 1.274 30 Y CB -0.734 37.744 38.460 0.029 0.000 1.097 30 Y HN 0.061 nan 8.280 nan 0.000 0.523 31 S N 1.119 116.835 115.700 0.027 0.000 2.584 31 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 31 S C 0.519 175.205 174.600 0.144 0.000 1.311 31 S CA -0.174 58.073 58.200 0.078 0.000 1.034 31 S CB 1.288 64.481 63.200 -0.011 0.000 0.939 31 S HN 0.623 nan 8.310 nan 0.000 0.513 32 S N 1.427 117.171 115.700 0.073 0.000 3.206 32 S HA 0.854 5.324 4.470 -0.000 0.000 0.261 32 S C -0.392 173.999 174.600 -0.349 0.000 1.020 32 S CA -0.638 57.562 58.200 -0.001 0.000 1.078 32 S CB 0.806 63.997 63.200 -0.016 0.000 1.301 32 S HN 0.627 nan 8.310 nan 0.000 0.677 33 V N -0.776 118.826 119.914 -0.521 0.000 3.204 33 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 33 V C -1.398 174.442 176.094 -0.425 0.000 1.328 33 V CA -0.161 61.730 62.300 -0.681 0.000 1.035 33 V CB 1.757 32.734 31.823 -1.409 0.000 1.095 33 V HN 1.482 nan 8.190 nan 0.000 0.442 34 A N 2.838 125.422 122.820 -0.394 0.000 2.384 34 A HA 0.946 5.266 4.320 -0.000 0.000 0.312 34 A C -1.955 175.411 177.584 -0.363 0.000 1.113 34 A CA -0.551 51.320 52.037 -0.277 0.000 0.779 34 A CB 1.435 20.288 19.000 -0.245 0.000 1.307 34 A HN 0.838 nan 8.150 nan 0.000 0.436 35 W N 0.089 121.286 121.300 -0.171 0.000 2.702 35 W HA 0.666 5.325 4.660 -0.001 0.000 0.331 35 W C -1.232 175.225 176.519 -0.103 0.000 1.049 35 W CA 0.111 57.462 57.345 0.011 0.000 1.230 35 W CB 1.589 31.073 29.460 0.040 0.000 1.408 35 W HN 0.622 nan 8.180 nan 0.000 0.492 36 Y N 0.792 121.359 120.300 0.446 0.000 2.562 36 Y HA 0.464 5.014 4.550 -0.001 0.000 0.343 36 Y C -0.147 175.937 175.900 0.306 0.000 1.025 36 Y CA -1.587 56.704 58.100 0.318 0.000 1.082 36 Y CB 1.884 40.508 38.460 0.273 0.000 1.264 36 Y HN 0.322 nan 8.280 nan 0.000 0.478 37 Q N 1.988 121.959 119.800 0.285 0.000 2.340 37 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 37 Q C -1.674 174.336 176.000 0.017 0.000 1.031 37 Q CA -0.809 54.974 55.803 -0.035 0.000 0.804 37 Q CB 2.181 30.838 28.738 -0.135 0.000 1.286 37 Q HN 0.818 nan 8.270 nan 0.000 0.448 38 Q N 2.988 122.767 119.800 -0.036 0.000 2.347 38 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 38 Q C -1.488 174.492 176.000 -0.032 0.000 1.064 38 Q CA -0.677 55.132 55.803 0.010 0.000 0.800 38 Q CB 1.940 30.735 28.738 0.096 0.000 1.304 38 Q HN 0.568 nan 8.270 nan 0.000 0.438 39 K N 2.836 123.229 120.400 -0.012 0.000 2.166 39 K HA 0.537 4.857 4.320 -0.000 0.000 0.245 39 K C -2.541 174.066 176.600 0.011 0.000 0.967 39 K CA -2.003 54.284 56.287 0.001 0.000 0.863 39 K CB 1.283 33.790 32.500 0.011 0.000 1.107 39 K HN 0.440 nan 8.250 nan 0.000 0.436 40 P HA -0.043 nan 4.420 nan 0.000 0.265 40 P C 0.424 177.729 177.300 0.009 0.000 1.193 40 P CA 0.793 63.903 63.100 0.017 0.000 0.765 40 P CB 0.289 32.002 31.700 0.021 0.000 0.823 41 G N 1.395 110.196 108.800 0.003 0.000 2.168 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 41 G C -0.017 174.879 174.900 -0.006 0.000 0.997 41 G CA 0.159 45.257 45.100 -0.003 0.000 0.708 41 G HN 0.569 nan 8.290 nan 0.000 0.520 42 K N -0.432 119.964 120.400 -0.007 0.000 2.477 42 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 42 K C 0.274 176.862 176.600 -0.019 0.000 0.952 42 K CA -0.309 55.973 56.287 -0.008 0.000 0.826 42 K CB 2.236 34.737 32.500 0.002 0.000 1.331 42 K HN 0.520 nan 8.250 nan 0.000 0.437 43 A N 2.653 125.460 122.820 -0.021 0.000 2.425 43 A HA 0.365 4.684 4.320 -0.000 0.000 0.242 43 A C -2.179 175.391 177.584 -0.023 0.000 1.077 43 A CA -0.752 51.264 52.037 -0.036 0.000 0.781 43 A CB -0.637 18.345 19.000 -0.029 0.000 1.020 43 A HN 0.353 nan 8.150 nan 0.000 0.494 44 P HA 0.282 nan 4.420 nan 0.000 0.271 44 P C -0.663 176.687 177.300 0.083 0.000 1.233 44 P CA -0.158 62.948 63.100 0.009 0.000 0.789 44 P CB 0.407 32.053 31.700 -0.091 0.000 0.951 45 K N 1.400 121.894 120.400 0.156 0.000 2.471 45 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 45 K C -1.127 175.571 176.600 0.163 0.000 0.938 45 K CA -0.952 55.407 56.287 0.119 0.000 0.796 45 K CB 0.914 33.449 32.500 0.058 0.000 1.161 45 K HN 0.245 nan 8.250 nan 0.000 0.425 46 L N 5.519 126.766 121.223 0.040 0.000 2.455 46 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 46 L C -0.142 176.642 176.870 -0.143 0.000 1.174 46 L CA 0.616 55.323 54.840 -0.223 0.000 0.869 46 L CB 0.465 42.256 42.059 -0.447 0.000 1.130 46 L HN 0.909 nan 8.230 nan 0.000 0.474 47 L N 4.742 125.886 121.223 -0.131 0.000 2.541 47 L HA 0.378 4.717 4.340 -0.000 0.000 0.187 47 L C 0.076 176.977 176.870 0.053 0.000 1.098 47 L CA 0.053 54.861 54.840 -0.054 0.000 0.846 47 L CB 0.253 42.252 42.059 -0.100 0.000 1.151 47 L HN 0.465 nan 8.230 nan 0.000 0.492 48 I N -0.816 119.801 120.570 0.080 0.000 2.686 48 I HA 0.287 4.457 4.170 -0.000 0.000 0.295 48 I C -1.333 174.864 176.117 0.132 0.000 1.114 48 I CA -0.878 60.499 61.300 0.129 0.000 1.038 48 I CB 2.370 40.456 38.000 0.144 0.000 1.238 48 I HN -0.011 nan 8.210 nan 0.000 0.420 49 Y N 3.034 123.337 120.300 0.005 0.000 2.634 49 Y HA 0.770 5.320 4.550 -0.001 0.000 0.340 49 Y C 0.456 176.247 175.900 -0.180 0.000 1.058 49 Y CA -1.262 56.781 58.100 -0.094 0.000 1.081 49 Y CB 1.190 39.599 38.460 -0.086 0.000 1.295 49 Y HN 0.739 nan 8.280 nan 0.000 0.487 50 A N 0.603 123.299 122.820 -0.207 0.000 2.783 50 A HA 0.049 4.368 4.320 -0.000 0.000 0.292 50 A C 1.604 178.924 177.584 -0.441 0.000 1.495 50 A CA 2.413 54.167 52.037 -0.471 0.000 0.787 50 A CB -2.272 16.085 19.000 -1.072 0.000 1.017 50 A HN 2.802 nan 8.150 nan 0.000 0.516 51 A N -3.146 119.555 122.820 -0.198 0.000 2.617 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.236 51 A C 2.299 179.925 177.584 0.071 0.000 0.551 51 A CA 2.951 54.999 52.037 0.019 0.000 1.144 51 A CB -2.211 16.890 19.000 0.167 0.000 1.384 51 A HN 2.601 nan 8.150 nan 0.000 0.694 52 S N -3.132 112.526 115.700 -0.069 0.000 2.684 52 S HA 0.481 4.951 4.470 -0.000 0.000 0.268 52 S C -0.014 174.666 174.600 0.132 0.000 1.075 52 S CA 0.378 58.612 58.200 0.057 0.000 1.184 52 S CB 0.275 63.549 63.200 0.122 0.000 1.129 52 S HN 0.846 nan 8.310 nan 0.000 0.630 53 Y N 2.781 122.939 120.300 -0.236 0.000 2.404 53 Y HA 0.633 5.183 4.550 -0.001 0.000 0.344 53 Y C 0.106 175.840 175.900 -0.277 0.000 0.995 53 Y CA -2.452 55.444 58.100 -0.339 0.000 1.201 53 Y CB -0.197 37.868 38.460 -0.658 0.000 1.151 53 Y HN 0.092 nan 8.280 nan 0.000 0.517 54 L N 4.132 125.392 121.223 0.062 0.000 2.453 54 L HA 0.037 4.376 4.340 -0.000 0.000 0.272 54 L C 0.112 177.106 176.870 0.208 0.000 1.182 54 L CA -0.129 54.779 54.840 0.114 0.000 0.858 54 L CB -0.404 41.715 42.059 0.099 0.000 1.120 54 L HN 0.475 nan 8.230 nan 0.000 0.474 55 Y N 1.986 122.383 120.300 0.161 0.000 2.379 55 Y HA 0.101 4.650 4.550 -0.001 0.000 0.337 55 Y C 0.989 176.961 175.900 0.120 0.000 1.238 55 Y CA -0.038 58.191 58.100 0.215 0.000 1.405 55 Y CB 0.907 39.462 38.460 0.159 0.000 1.310 55 Y HN 0.684 nan 8.280 nan 0.000 0.569 56 S N 3.076 118.451 115.700 -0.542 0.000 2.546 56 S HA 0.321 4.791 4.470 -0.000 0.000 0.290 56 S C 1.064 175.553 174.600 -0.185 0.000 1.290 56 S CA 0.958 58.943 58.200 -0.359 0.000 1.069 56 S CB -0.646 62.280 63.200 -0.456 0.000 0.846 56 S HN 1.510 nan 8.310 nan 0.000 0.495 57 G N 3.030 111.798 108.800 -0.053 0.000 2.258 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 57 G C 0.153 175.090 174.900 0.062 0.000 1.006 57 G CA -0.013 45.095 45.100 0.014 0.000 0.620 57 G HN 1.085 nan 8.290 nan 0.000 0.511 58 V N 3.547 123.512 119.914 0.084 0.000 2.572 58 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 58 V C -1.173 175.005 176.094 0.141 0.000 1.039 58 V CA -0.809 61.551 62.300 0.100 0.000 1.055 58 V CB 1.050 32.919 31.823 0.078 0.000 0.969 58 V HN 0.249 nan 8.190 nan 0.000 0.482 59 P HA 0.111 nan 4.420 nan 0.000 0.271 59 P C 0.728 178.156 177.300 0.214 0.000 1.218 59 P CA -0.144 63.078 63.100 0.202 0.000 0.780 59 P CB 0.619 32.455 31.700 0.228 0.000 0.901 60 S N 2.808 118.568 115.700 0.101 0.000 2.489 60 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 60 S C 1.557 176.166 174.600 0.015 0.000 0.995 60 S CA 0.258 58.497 58.200 0.065 0.000 0.934 60 S CB -0.673 62.543 63.200 0.027 0.000 0.771 60 S HN 0.508 nan 8.310 nan 0.000 0.522 61 R N -0.288 120.184 120.500 -0.046 0.000 2.200 61 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 61 R C -0.196 175.915 176.300 -0.315 0.000 1.127 61 R CA 0.580 56.564 56.100 -0.193 0.000 0.989 61 R CB -0.845 29.288 30.300 -0.277 0.000 0.869 61 R HN 0.409 nan 8.270 nan 0.000 0.459 62 F N 1.701 121.611 119.950 -0.066 0.000 2.429 62 F HA 0.279 4.805 4.527 -0.001 0.000 0.348 62 F C 0.811 176.557 175.800 -0.089 0.000 1.109 62 F CA 0.287 58.230 58.000 -0.095 0.000 1.232 62 F CB 1.419 40.386 39.000 -0.056 0.000 1.157 62 F HN 0.188 nan 8.300 nan 0.000 0.564 63 S N 1.146 116.873 115.700 0.046 0.000 2.587 63 S HA 0.871 5.341 4.470 -0.000 0.000 0.269 63 S C -0.968 173.584 174.600 -0.079 0.000 1.154 63 S CA -0.484 57.715 58.200 -0.002 0.000 0.824 63 S CB 1.576 64.766 63.200 -0.018 0.000 1.118 63 S HN 1.111 nan 8.310 nan 0.000 0.462 64 G N 0.349 109.129 108.800 -0.034 0.000 2.706 64 G HA2 0.721 4.680 3.960 -0.000 0.000 0.297 64 G HA3 0.721 4.680 3.960 -0.000 0.000 0.297 64 G C -0.765 174.178 174.900 0.072 0.000 1.403 64 G CA -0.099 44.985 45.100 -0.028 0.000 0.954 64 G HN 1.687 nan 8.290 nan 0.000 0.500 65 S N -0.281 115.491 115.700 0.119 0.000 2.732 65 S HA 0.978 5.448 4.470 -0.000 0.000 0.293 65 S C 0.308 175.027 174.600 0.199 0.000 1.159 65 S CA 0.196 58.473 58.200 0.128 0.000 0.847 65 S CB 1.690 64.927 63.200 0.062 0.000 1.169 65 S HN 2.733 nan 8.310 nan 0.000 0.501 66 G N 0.043 108.909 108.800 0.110 0.000 2.631 66 G HA2 0.401 4.360 3.960 -0.000 0.000 0.504 66 G HA3 0.401 4.360 3.960 -0.000 0.000 0.504 66 G C -0.405 174.478 174.900 -0.029 0.000 1.306 66 G CA 0.044 45.138 45.100 -0.009 0.000 0.897 66 G HN 2.419 nan 8.290 nan 0.000 0.520 67 S N -1.552 113.943 115.700 -0.342 0.000 2.567 67 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 67 S C 1.292 175.632 174.600 -0.433 0.000 1.152 67 S CA 0.679 58.757 58.200 -0.204 0.000 0.835 67 S CB 1.304 64.481 63.200 -0.038 0.000 1.115 67 S HN 3.070 nan 8.310 nan 0.000 0.459 68 G N 1.825 110.562 108.800 -0.105 0.000 3.581 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.336 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.336 68 G C 0.973 175.791 174.900 -0.136 0.000 1.259 68 G CA 1.285 46.339 45.100 -0.076 0.000 1.001 68 G HN 1.524 nan 8.290 nan 0.000 0.662 69 T N 1.051 115.437 114.554 -0.278 0.000 2.990 69 T HA 0.369 4.718 4.350 -0.000 0.000 0.249 69 T C -0.059 174.495 174.700 -0.242 0.000 1.039 69 T CA 1.222 63.223 62.100 -0.165 0.000 1.036 69 T CB 0.119 68.922 68.868 -0.108 0.000 0.994 69 T HN 0.516 nan 8.240 nan 0.000 0.489 70 D N 0.008 120.090 120.400 -0.530 0.000 2.787 70 D HA 0.569 5.208 4.640 -0.000 0.000 0.246 70 D C -1.297 174.602 176.300 -0.669 0.000 1.150 70 D CA -0.407 53.370 54.000 -0.372 0.000 0.864 70 D CB 1.605 42.301 40.800 -0.174 0.000 1.481 70 D HN 0.077 nan 8.370 nan 0.000 0.509 71 F N 0.187 120.220 119.950 0.138 0.000 2.603 71 F HA 0.670 5.197 4.527 -0.000 0.000 0.317 71 F C 0.158 176.149 175.800 0.318 0.000 1.066 71 F CA -0.773 57.370 58.000 0.239 0.000 0.941 71 F CB 2.524 41.710 39.000 0.309 0.000 1.291 71 F HN -0.003 nan 8.300 nan 0.000 0.472 72 T N 2.670 117.488 114.554 0.439 0.000 2.928 72 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 72 T C -1.575 173.046 174.700 -0.131 0.000 1.000 72 T CA -0.420 61.781 62.100 0.167 0.000 0.989 72 T CB 1.448 70.353 68.868 0.062 0.000 1.005 72 T HN 0.426 nan 8.240 nan 0.000 0.442 73 L N 3.960 124.818 121.223 -0.609 0.000 2.264 73 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 73 L C -0.189 176.410 176.870 -0.453 0.000 1.044 73 L CA 0.367 54.672 54.840 -0.891 0.000 0.807 73 L CB 0.974 42.076 42.059 -1.595 0.000 1.192 73 L HN 0.579 nan 8.230 nan 0.000 0.425 74 T N 6.384 120.747 114.554 -0.318 0.000 2.792 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 74 T C -0.427 174.110 174.700 -0.271 0.000 0.990 74 T CA -0.107 61.849 62.100 -0.240 0.000 0.960 74 T CB 0.743 69.515 68.868 -0.160 0.000 0.939 74 T HN 0.323 nan 8.240 nan 0.000 0.439 75 I N 3.044 123.416 120.570 -0.330 0.000 2.330 75 I HA 0.231 4.400 4.170 -0.000 0.000 0.289 75 I C 1.383 177.311 176.117 -0.315 0.000 1.001 75 I CA -0.217 60.811 61.300 -0.453 0.000 1.193 75 I CB 1.740 39.385 38.000 -0.592 0.000 1.345 75 I HN 0.711 nan 8.210 nan 0.000 0.461 76 S N 2.307 117.841 115.700 -0.277 0.000 2.562 76 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 76 S C 0.766 175.268 174.600 -0.163 0.000 0.975 76 S CA 0.220 58.310 58.200 -0.182 0.000 0.918 76 S CB 0.047 63.161 63.200 -0.144 0.000 0.772 76 S HN 0.600 nan 8.310 nan 0.000 0.531 77 S N 0.454 116.030 115.700 -0.206 0.000 2.666 77 S HA 0.302 4.772 4.470 -0.000 0.000 0.165 77 S C -0.974 173.503 174.600 -0.205 0.000 0.865 77 S CA -0.722 57.380 58.200 -0.162 0.000 1.038 77 S CB -0.328 62.796 63.200 -0.126 0.000 1.507 77 S HN 0.325 nan 8.310 nan 0.000 0.422 78 L N 4.051 125.146 121.223 -0.214 0.000 2.559 78 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 78 L C 0.271 176.989 176.870 -0.254 0.000 1.205 78 L CA 1.320 55.986 54.840 -0.291 0.000 0.907 78 L CB 0.507 42.397 42.059 -0.282 0.000 1.153 78 L HN 0.607 nan 8.230 nan 0.000 0.490 79 Q N 5.957 125.587 119.800 -0.284 0.000 2.297 79 Q HA 0.422 4.762 4.340 -0.000 0.000 0.269 79 Q C -1.721 174.148 176.000 -0.219 0.000 1.051 79 Q CA -2.099 53.604 55.803 -0.167 0.000 0.869 79 Q CB 0.705 29.387 28.738 -0.093 0.000 1.346 79 Q HN 0.315 nan 8.270 nan 0.000 0.457 80 P HA -0.145 nan 4.420 nan 0.000 0.218 80 P C 0.192 177.570 177.300 0.131 0.000 1.148 80 P CA 1.317 64.516 63.100 0.165 0.000 0.822 80 P CB 0.431 32.235 31.700 0.173 0.000 0.784 81 E N -0.688 119.544 120.200 0.053 0.000 2.338 81 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 81 E C 1.197 177.847 176.600 0.083 0.000 1.007 81 E CA 0.861 57.309 56.400 0.081 0.000 0.849 81 E CB -0.739 29.011 29.700 0.083 0.000 0.774 81 E HN 0.337 nan 8.360 nan 0.000 0.506 82 D N -0.238 120.143 120.400 -0.032 0.000 2.333 82 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 82 D C -0.245 176.085 176.300 0.051 0.000 0.984 82 D CA 0.195 54.227 54.000 0.054 0.000 0.873 82 D CB -0.093 40.645 40.800 -0.103 0.000 0.935 82 D HN 0.117 nan 8.370 nan 0.000 0.521 83 F N 1.382 121.433 119.950 0.170 0.000 2.557 83 F HA 0.365 4.891 4.527 -0.002 0.000 0.384 83 F C 1.033 176.884 175.800 0.084 0.000 1.057 83 F CA -0.244 57.837 58.000 0.136 0.000 1.169 83 F CB -0.022 39.028 39.000 0.083 0.000 1.070 83 F HN -0.117 nan 8.300 nan 0.000 0.554 84 A N 1.719 124.668 122.820 0.215 0.000 2.415 84 A HA 0.639 4.959 4.320 -0.000 0.000 0.294 84 A C -0.939 176.579 177.584 -0.110 0.000 1.019 84 A CA -0.994 51.026 52.037 -0.028 0.000 0.603 84 A CB 0.350 19.207 19.000 -0.238 0.000 1.382 84 A HN 0.395 nan 8.150 nan 0.000 0.483 85 T N 0.914 115.326 114.554 -0.237 0.000 2.829 85 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 85 T C -1.316 173.088 174.700 -0.493 0.000 0.990 85 T CA 0.268 62.213 62.100 -0.258 0.000 1.028 85 T CB 0.423 69.171 68.868 -0.199 0.000 0.951 85 T HN 0.372 nan 8.240 nan 0.000 0.460 86 Y N 1.297 121.519 120.300 -0.131 0.000 2.393 86 Y HA 0.556 5.106 4.550 -0.000 0.000 0.341 86 Y C -0.614 175.244 175.900 -0.071 0.000 0.988 86 Y CA -1.038 57.088 58.100 0.044 0.000 1.078 86 Y CB 1.279 39.856 38.460 0.196 0.000 1.203 86 Y HN 0.575 nan 8.280 nan 0.000 0.453 87 Y N 1.648 122.231 120.300 0.471 0.000 2.409 87 Y HA 0.533 5.083 4.550 -0.001 0.000 0.343 87 Y C 0.179 176.263 175.900 0.307 0.000 0.973 87 Y CA -1.402 56.912 58.100 0.357 0.000 1.064 87 Y CB 1.401 40.004 38.460 0.238 0.000 1.207 87 Y HN 0.785 nan 8.280 nan 0.000 0.452 88 c N 2.065 120.715 118.600 0.084 0.000 2.351 88 c HA 0.864 5.434 4.570 -0.000 0.000 0.359 88 c C -0.370 173.644 174.090 -0.127 0.000 1.193 88 c CA -0.346 55.685 56.329 -0.498 0.000 2.270 88 c CB 1.251 43.055 42.510 -1.176 0.000 2.369 88 c HN 0.966 nan 8.230 nan 0.000 0.553 92 S N 2.103 117.698 115.700 -0.175 0.000 2.540 92 S HA 0.598 5.068 4.470 -0.000 0.000 0.218 92 S C 0.898 175.459 174.600 -0.066 0.000 0.977 92 S CA 0.426 58.555 58.200 -0.118 0.000 0.918 92 S CB -0.006 63.136 63.200 -0.097 0.000 0.806 92 S HN 1.216 nan 8.310 nan 0.000 0.496 93 A N 1.655 124.440 122.820 -0.059 0.000 2.388 93 A HA 0.764 5.083 4.320 -0.000 0.000 0.280 93 A C 0.265 177.825 177.584 -0.040 0.000 1.377 93 A CA -0.260 51.763 52.037 -0.024 0.000 0.863 93 A CB 0.190 19.182 19.000 -0.013 0.000 1.416 93 A HN 0.535 nan 8.150 nan 0.000 0.517 94 S N 0.800 116.487 115.700 -0.021 0.000 2.456 94 S HA 0.623 5.093 4.470 -0.000 0.000 0.316 94 S C -2.393 172.192 174.600 -0.026 0.000 1.089 94 S CA -1.279 56.905 58.200 -0.027 0.000 1.101 94 S CB 0.646 63.839 63.200 -0.012 0.000 0.995 94 S HN 0.592 nan 8.310 nan 0.000 0.468 95 P HA 0.392 nan 4.420 nan 0.000 0.278 95 P C -0.840 176.408 177.300 -0.086 0.000 1.266 95 P CA -0.716 62.352 63.100 -0.053 0.000 0.807 95 P CB 0.828 32.502 31.700 -0.044 0.000 1.094 96 A N 1.085 123.833 122.820 -0.120 0.000 3.091 96 A HA 0.301 4.621 4.320 -0.000 0.000 0.264 96 A C 0.426 177.844 177.584 -0.276 0.000 1.673 96 A CA -0.262 51.654 52.037 -0.201 0.000 1.362 96 A CB -1.416 17.450 19.000 -0.222 0.000 1.137 96 A HN 0.463 nan 8.150 nan 0.000 0.617 97 T N 1.523 115.962 114.554 -0.191 0.000 2.870 97 T HA 0.307 4.657 4.350 -0.000 0.000 0.300 97 T C -0.168 174.422 174.700 -0.183 0.000 0.989 97 T CA 0.458 62.475 62.100 -0.139 0.000 1.139 97 T CB -0.009 68.824 68.868 -0.059 0.000 0.920 97 T HN 0.302 nan 8.240 nan 0.000 0.537 98 F N 2.143 122.044 119.950 -0.082 0.000 2.412 98 F HA 0.455 4.983 4.527 0.000 0.000 0.348 98 F C 1.471 177.263 175.800 -0.013 0.000 1.102 98 F CA -0.269 57.685 58.000 -0.077 0.000 1.196 98 F CB 0.434 39.342 39.000 -0.153 0.000 1.144 98 F HN 0.698 nan 8.300 nan 0.000 0.541 99 G N 2.323 111.262 108.800 0.232 0.000 2.716 99 G HA2 0.107 4.066 3.960 -0.000 0.000 0.251 99 G HA3 0.107 4.066 3.960 -0.000 0.000 0.251 99 G C 0.535 175.615 174.900 0.300 0.000 1.224 99 G CA -0.505 44.718 45.100 0.204 0.000 0.891 99 G HN 0.685 nan 8.290 nan 0.000 0.561 100 Q N -0.131 119.802 119.800 0.222 0.000 2.425 100 Q HA 0.253 4.593 4.340 -0.000 0.000 0.204 100 Q C 0.970 177.105 176.000 0.224 0.000 0.933 100 Q CA 0.745 56.674 55.803 0.211 0.000 0.939 100 Q CB -0.088 28.727 28.738 0.128 0.000 1.044 100 Q HN 1.704 nan 8.270 nan 0.000 0.513 101 G N 0.364 109.255 108.800 0.152 0.000 2.699 101 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 101 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 101 G C -0.957 173.887 174.900 -0.093 0.000 1.301 101 G CA -0.319 44.643 45.100 -0.229 0.000 0.816 101 G HN 0.150 nan 8.290 nan 0.000 0.595 102 T N 1.379 115.871 114.554 -0.103 0.000 2.965 102 T HA 0.457 4.807 4.350 -0.000 0.000 0.306 102 T C 0.016 174.762 174.700 0.076 0.000 0.991 102 T CA -0.599 61.534 62.100 0.056 0.000 1.001 102 T CB 1.349 70.314 68.868 0.161 0.000 0.984 102 T HN 0.655 nan 8.240 nan 0.000 0.446 103 K N 3.436 123.878 120.400 0.070 0.000 2.285 103 K HA 0.442 4.762 4.320 -0.000 0.000 0.286 103 K C -0.571 176.135 176.600 0.176 0.000 1.072 103 K CA -0.425 55.921 56.287 0.099 0.000 0.913 103 K CB 0.569 33.116 32.500 0.078 0.000 1.067 103 K HN 0.330 nan 8.250 nan 0.000 0.479 104 V N 5.769 125.836 119.914 0.255 0.000 2.304 104 V HA 0.092 4.212 4.120 -0.000 0.000 0.262 104 V C -0.071 176.260 176.094 0.396 0.000 1.061 104 V CA -0.604 61.893 62.300 0.329 0.000 0.872 104 V CB 0.363 32.434 31.823 0.413 0.000 1.077 104 V HN 0.790 nan 8.190 nan 0.000 0.480 105 E N 4.412 124.790 120.200 0.298 0.000 2.232 105 E HA 0.653 5.003 4.350 -0.000 0.000 0.265 105 E C -0.507 176.095 176.600 0.005 0.000 1.001 105 E CA -1.002 55.509 56.400 0.186 0.000 0.870 105 E CB 1.960 31.793 29.700 0.222 0.000 1.175 105 E HN 0.403 nan 8.360 nan 0.000 0.407 106 I N 1.283 121.620 120.570 -0.387 0.000 2.352 106 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 106 I C -0.102 175.869 176.117 -0.243 0.000 1.036 106 I CA -0.209 60.688 61.300 -0.673 0.000 1.336 106 I CB 0.357 37.655 38.000 -1.170 0.000 1.407 106 I HN 0.565 nan 8.210 nan 0.000 0.497 107 K N 7.196 127.524 120.400 -0.119 0.000 2.355 107 K HA 0.295 4.615 4.320 -0.000 0.000 0.270 107 K C -0.195 176.219 176.600 -0.310 0.000 1.003 107 K CA -0.207 56.022 56.287 -0.097 0.000 0.957 107 K CB 0.476 32.989 32.500 0.022 0.000 0.939 107 K HN 0.704 nan 8.250 nan 0.000 0.482 108 R N 1.416 121.616 120.500 -0.500 0.000 2.728 108 R HA 0.144 4.484 4.340 -0.000 0.000 0.274 108 R C -1.249 174.815 176.300 -0.394 0.000 1.030 108 R CA -0.556 55.216 56.100 -0.547 0.000 0.876 108 R CB 1.537 31.306 30.300 -0.884 0.000 1.259 108 R HN 0.732 nan 8.270 nan 0.000 0.468 109 T N 1.104 115.532 114.554 -0.210 0.000 2.926 109 T HA 0.142 4.492 4.350 -0.000 0.000 0.307 109 T C 0.033 174.767 174.700 0.056 0.000 1.059 109 T CA -0.118 61.952 62.100 -0.049 0.000 1.122 109 T CB 0.512 69.365 68.868 -0.026 0.000 0.972 109 T HN 0.243 nan 8.240 nan 0.000 0.545 110 V N 3.001 123.019 119.914 0.174 0.000 2.599 110 V HA 0.409 4.528 4.120 -0.000 0.000 0.300 110 V C 0.565 176.799 176.094 0.232 0.000 1.034 110 V CA -0.119 62.357 62.300 0.294 0.000 1.115 110 V CB 0.340 32.300 31.823 0.229 0.000 0.934 110 V HN 1.011 nan 8.190 nan 0.000 0.485 111 A N 4.760 127.761 122.820 0.301 0.000 2.356 111 A HA 0.866 5.186 4.320 -0.000 0.000 0.310 111 A C 0.010 177.692 177.584 0.164 0.000 1.075 111 A CA -0.278 51.876 52.037 0.195 0.000 0.746 111 A CB 1.421 20.514 19.000 0.154 0.000 1.221 111 A HN 1.252 nan 8.150 nan 0.000 0.443 112 A N 3.447 126.318 122.820 0.085 0.000 2.371 112 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 112 A C -2.359 175.191 177.584 -0.056 0.000 1.089 112 A CA -1.302 50.720 52.037 -0.025 0.000 0.794 112 A CB -0.307 18.700 19.000 0.013 0.000 1.029 112 A HN 0.591 nan 8.150 nan 0.000 0.488 113 P HA 0.211 nan 4.420 nan 0.000 0.279 113 P C -0.461 176.815 177.300 -0.040 0.000 1.239 113 P CA -0.175 62.900 63.100 -0.042 0.000 0.789 113 P CB 0.979 32.539 31.700 -0.233 0.000 0.933 114 S N 1.241 116.964 115.700 0.038 0.000 2.531 114 S HA 0.264 4.733 4.470 -0.000 0.000 0.279 114 S C 0.194 174.741 174.600 -0.088 0.000 1.305 114 S CA -0.382 57.792 58.200 -0.042 0.000 1.058 114 S CB 0.137 63.423 63.200 0.143 0.000 0.899 114 S HN 0.211 nan 8.310 nan 0.000 0.493 115 V N 4.938 124.628 119.914 -0.374 0.000 2.409 115 V HA 0.562 4.681 4.120 -0.000 0.000 0.291 115 V C -0.959 174.794 176.094 -0.568 0.000 1.020 115 V CA -0.631 61.500 62.300 -0.282 0.000 0.848 115 V CB 0.678 32.369 31.823 -0.220 0.000 0.990 115 V HN 0.725 nan 8.190 nan 0.000 0.430 116 F N 4.356 124.254 119.950 -0.087 0.000 2.551 116 F HA 0.676 5.203 4.527 0.001 0.000 0.316 116 F C -0.142 175.488 175.800 -0.284 0.000 1.089 116 F CA -0.790 57.074 58.000 -0.227 0.000 0.915 116 F CB 1.907 40.724 39.000 -0.305 0.000 1.186 116 F HN 0.314 nan 8.300 nan 0.000 0.456 117 I N 2.408 122.868 120.570 -0.183 0.000 2.530 117 I HA 0.587 4.757 4.170 -0.000 0.000 0.297 117 I C -1.663 174.242 176.117 -0.353 0.000 1.011 117 I CA -0.723 60.542 61.300 -0.059 0.000 1.107 117 I CB 1.403 39.525 38.000 0.203 0.000 1.285 117 I HN 0.429 nan 8.210 nan 0.000 0.436 118 F N 7.303 127.366 119.950 0.188 0.000 2.518 118 F HA 0.534 5.060 4.527 -0.000 0.000 0.323 118 F C -2.198 173.500 175.800 -0.170 0.000 1.129 118 F CA -2.155 55.836 58.000 -0.015 0.000 0.920 118 F CB 1.437 40.447 39.000 0.017 0.000 1.160 118 F HN 0.244 nan 8.300 nan 0.000 0.440 119 P HA 0.221 nan 4.420 nan 0.000 0.274 119 P C -2.694 174.484 177.300 -0.203 0.000 1.256 119 P CA -1.577 61.178 63.100 -0.576 0.000 0.795 119 P CB 0.033 31.201 31.700 -0.887 0.000 1.038 120 P HA 0.054 nan 4.420 nan 0.000 0.279 120 P C -0.020 177.181 177.300 -0.164 0.000 1.239 120 P CA -0.010 62.953 63.100 -0.228 0.000 0.789 120 P CB 0.277 31.729 31.700 -0.412 0.000 0.933 121 S N 1.510 117.137 115.700 -0.122 0.000 2.568 121 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 121 S C 0.942 175.499 174.600 -0.072 0.000 1.338 121 S CA -0.249 57.900 58.200 -0.084 0.000 1.045 121 S CB 0.200 63.355 63.200 -0.075 0.000 0.873 121 S HN 0.376 nan 8.310 nan 0.000 0.516 122 D N 1.880 122.256 120.400 -0.041 0.000 2.133 122 D HA -0.169 4.470 4.640 -0.000 0.000 0.195 122 D C 2.127 178.410 176.300 -0.028 0.000 0.997 122 D CA 1.776 55.763 54.000 -0.022 0.000 0.840 122 D CB -0.216 40.581 40.800 -0.005 0.000 0.947 122 D HN 0.912 nan 8.370 nan 0.000 0.452 123 E N 1.040 121.220 120.200 -0.034 0.000 2.118 123 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 123 E C 2.002 178.577 176.600 -0.041 0.000 0.992 123 E CA 0.910 57.290 56.400 -0.033 0.000 0.804 123 E CB -0.549 29.131 29.700 -0.034 0.000 0.741 123 E HN 0.424 nan 8.360 nan 0.000 0.458 124 Q N 0.260 120.025 119.800 -0.058 0.000 2.049 124 Q HA -0.111 4.228 4.340 -0.000 0.000 0.198 124 Q C 2.308 178.269 176.000 -0.064 0.000 0.971 124 Q CA 0.557 56.320 55.803 -0.067 0.000 0.833 124 Q CB 0.035 28.719 28.738 -0.091 0.000 0.896 124 Q HN 0.188 nan 8.270 nan 0.000 0.434 125 L N 1.716 122.896 121.223 -0.072 0.000 2.043 125 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 125 L C 2.220 179.078 176.870 -0.020 0.000 1.075 125 L CA 1.816 56.625 54.840 -0.053 0.000 0.752 125 L CB -0.766 41.273 42.059 -0.033 0.000 0.891 125 L HN 0.190 nan 8.230 nan 0.000 0.432 126 K N -0.998 119.392 120.400 -0.016 0.000 2.071 126 K HA -0.259 4.061 4.320 -0.000 0.000 0.217 126 K C 2.010 178.604 176.600 -0.009 0.000 1.054 126 K CA 2.204 58.486 56.287 -0.008 0.000 0.937 126 K CB -0.264 32.229 32.500 -0.012 0.000 0.719 126 K HN 0.309 nan 8.250 nan 0.000 0.454 127 S N -1.584 114.105 115.700 -0.018 0.000 2.453 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 127 S C 1.290 175.882 174.600 -0.013 0.000 1.005 127 S CA 1.017 59.207 58.200 -0.017 0.000 0.949 127 S CB 0.483 63.669 63.200 -0.024 0.000 0.774 127 S HN 0.664 nan 8.310 nan 0.000 0.510 128 G N 0.048 108.840 108.800 -0.013 0.000 2.205 128 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.180 128 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.180 128 G C 0.083 174.977 174.900 -0.010 0.000 1.004 128 G CA -0.041 45.057 45.100 -0.004 0.000 0.670 128 G HN 0.432 nan 8.290 nan 0.000 0.496 129 T N 0.300 114.833 114.554 -0.034 0.000 2.907 129 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 129 T C -0.403 174.230 174.700 -0.113 0.000 1.043 129 T CA 0.366 62.434 62.100 -0.053 0.000 1.003 129 T CB 1.996 70.835 68.868 -0.048 0.000 1.084 129 T HN 1.397 nan 8.240 nan 0.000 0.483 130 A N 1.694 124.420 122.820 -0.156 0.000 2.319 130 A HA 0.718 5.037 4.320 -0.000 0.000 0.310 130 A C -0.275 177.162 177.584 -0.245 0.000 1.152 130 A CA -0.626 51.225 52.037 -0.309 0.000 0.783 130 A CB 0.915 19.586 19.000 -0.548 0.000 1.184 130 A HN 0.631 nan 8.150 nan 0.000 0.474 131 S N 1.285 116.851 115.700 -0.222 0.000 2.433 131 S HA 0.541 5.011 4.470 -0.000 0.000 0.310 131 S C -0.189 174.317 174.600 -0.156 0.000 1.097 131 S CA -0.454 57.646 58.200 -0.166 0.000 1.103 131 S CB 1.167 64.302 63.200 -0.107 0.000 0.992 131 S HN 0.608 nan 8.310 nan 0.000 0.469 132 V N 3.967 123.791 119.914 -0.150 0.000 2.435 132 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 132 V C -0.126 176.039 176.094 0.119 0.000 1.030 132 V CA -0.713 61.589 62.300 0.003 0.000 0.881 132 V CB 1.444 33.281 31.823 0.023 0.000 0.983 132 V HN 0.618 nan 8.190 nan 0.000 0.445 133 V N 3.050 123.181 119.914 0.362 0.000 2.715 133 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 133 V C -0.349 176.135 176.094 0.649 0.000 1.054 133 V CA -0.515 62.066 62.300 0.469 0.000 0.928 133 V CB 1.985 34.008 31.823 0.334 0.000 1.007 133 V HN 1.031 nan 8.190 nan 0.000 0.437 134 c N 5.817 124.765 118.600 0.580 0.000 2.396 134 c HA 0.748 5.317 4.570 -0.000 0.000 0.321 134 c C -0.758 173.516 174.090 0.307 0.000 1.233 134 c CA -0.571 55.973 56.329 0.359 0.000 1.440 134 c CB 0.538 43.099 42.510 0.085 0.000 2.110 134 c HN 0.841 nan 8.230 nan 0.000 0.473 135 L N 6.704 128.122 121.223 0.325 0.000 2.272 135 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 135 L C -1.000 176.040 176.870 0.284 0.000 1.032 135 L CA -0.095 54.948 54.840 0.338 0.000 0.810 135 L CB 1.153 43.472 42.059 0.433 0.000 1.205 135 L HN 0.593 nan 8.230 nan 0.000 0.422 136 L N 6.005 127.371 121.223 0.239 0.000 2.272 136 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 136 L C 0.203 177.318 176.870 0.408 0.000 1.045 136 L CA 0.240 55.206 54.840 0.211 0.000 0.842 136 L CB 0.302 42.371 42.059 0.017 0.000 1.224 136 L HN 0.614 nan 8.230 nan 0.000 0.430 137 N N 4.295 123.213 118.700 0.364 0.000 2.422 137 N HA 0.171 4.911 4.740 -0.000 0.000 0.266 137 N C -0.534 175.149 175.510 0.289 0.000 1.007 137 N CA -0.099 53.143 53.050 0.320 0.000 0.941 137 N CB 0.586 39.267 38.487 0.323 0.000 1.115 137 N HN 0.617 nan 8.380 nan 0.000 0.492 138 N N 2.480 121.286 118.700 0.177 0.000 2.648 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.265 138 N C -1.324 174.257 175.510 0.118 0.000 1.100 138 N CA 0.477 53.562 53.050 0.058 0.000 0.715 138 N CB -1.072 37.453 38.487 0.063 0.000 0.881 138 N HN 0.415 nan 8.380 nan 0.000 0.548 139 F N -0.435 119.556 119.950 0.069 0.000 2.611 139 F HA 0.825 5.353 4.527 0.001 0.000 0.324 139 F C -0.729 175.220 175.800 0.249 0.000 1.061 139 F CA -1.214 56.796 58.000 0.016 0.000 0.954 139 F CB 1.193 40.035 39.000 -0.264 0.000 1.301 139 F HN 0.050 nan 8.300 nan 0.000 0.482 140 Y N 2.323 122.843 120.300 0.367 0.000 2.482 140 Y HA 0.572 5.121 4.550 -0.000 0.000 0.334 140 Y C -2.922 173.271 175.900 0.488 0.000 1.091 140 Y CA -2.213 56.124 58.100 0.395 0.000 1.027 140 Y CB 2.618 41.199 38.460 0.202 0.000 1.306 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.239 nan 4.420 nan 0.000 0.302 141 P C 0.160 177.351 177.300 -0.182 0.000 1.307 141 P CA -0.088 62.440 63.100 -0.955 0.000 0.754 141 P CB 1.172 32.376 31.700 -0.828 0.000 1.298 142 R N -0.258 119.965 120.500 -0.463 0.000 2.091 142 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 142 R C 0.640 176.953 176.300 0.022 0.000 1.136 142 R CA 1.223 57.046 56.100 -0.463 0.000 0.959 142 R CB -0.265 29.522 30.300 -0.854 0.000 0.856 142 R HN 0.528 nan 8.270 nan 0.000 0.437 143 E N 0.544 120.700 120.200 -0.073 0.000 2.384 143 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 143 E C -0.893 175.692 176.600 -0.026 0.000 1.012 143 E CA 0.248 56.613 56.400 -0.058 0.000 0.901 143 E CB 1.279 30.912 29.700 -0.112 0.000 0.967 143 E HN 0.334 nan 8.360 nan 0.000 0.435 144 A N 2.774 125.571 122.820 -0.037 0.000 2.560 144 A HA 0.383 4.703 4.320 -0.000 0.000 0.300 144 A C -1.023 176.511 177.584 -0.083 0.000 1.062 144 A CA -0.920 51.067 52.037 -0.083 0.000 0.767 144 A CB 1.176 20.035 19.000 -0.235 0.000 1.288 144 A HN 0.527 nan 8.150 nan 0.000 0.396 145 K N 2.122 122.466 120.400 -0.093 0.000 2.235 145 K HA 0.691 5.010 4.320 -0.000 0.000 0.266 145 K C -1.288 175.250 176.600 -0.104 0.000 0.980 145 K CA -0.403 55.838 56.287 -0.076 0.000 0.849 145 K CB 1.495 33.955 32.500 -0.066 0.000 1.098 145 K HN 0.493 nan 8.250 nan 0.000 0.445 146 V N 4.661 124.519 119.914 -0.093 0.000 2.459 146 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 146 V C -0.618 175.390 176.094 -0.142 0.000 1.029 146 V CA -0.689 61.517 62.300 -0.157 0.000 0.874 146 V CB 1.603 33.337 31.823 -0.147 0.000 0.985 146 V HN 0.807 nan 8.190 nan 0.000 0.438 147 Q N 3.140 122.811 119.800 -0.217 0.000 2.310 147 Q HA 0.374 4.713 4.340 -0.000 0.000 0.270 147 Q C -1.538 174.333 176.000 -0.214 0.000 1.025 147 Q CA -0.464 55.262 55.803 -0.128 0.000 0.772 147 Q CB 2.552 31.240 28.738 -0.084 0.000 1.253 147 Q HN 0.720 nan 8.270 nan 0.000 0.450 148 W N 2.277 123.578 121.300 0.002 0.000 2.313 148 W HA 0.366 5.025 4.660 -0.001 0.000 0.328 148 W C 0.203 176.700 176.519 -0.037 0.000 1.197 148 W CA -0.234 57.114 57.345 0.005 0.000 1.235 148 W CB 0.990 30.472 29.460 0.035 0.000 1.158 148 W HN 0.185 nan 8.180 nan 0.000 0.578 149 K N 2.359 122.881 120.400 0.203 0.000 2.601 149 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 149 K C -1.566 174.987 176.600 -0.079 0.000 0.966 149 K CA -0.804 55.497 56.287 0.023 0.000 0.827 149 K CB 2.111 34.587 32.500 -0.040 0.000 1.178 149 K HN 0.141 nan 8.250 nan 0.000 0.437 150 V N 3.072 122.863 119.914 -0.206 0.000 2.370 150 V HA 0.114 4.233 4.120 -0.000 0.000 0.283 150 V C 0.081 175.911 176.094 -0.440 0.000 1.023 150 V CA -0.539 61.465 62.300 -0.493 0.000 0.857 150 V CB 1.253 32.736 31.823 -0.566 0.000 0.985 150 V HN 0.849 nan 8.190 nan 0.000 0.443 151 D N 3.981 124.138 120.400 -0.405 0.000 2.737 151 D HA -0.231 4.409 4.640 -0.000 0.000 0.233 151 D C 0.957 177.161 176.300 -0.160 0.000 1.155 151 D CA 1.442 55.304 54.000 -0.229 0.000 0.667 151 D CB -0.941 39.768 40.800 -0.152 0.000 1.060 151 D HN 0.937 nan 8.370 nan 0.000 0.427 152 N N -2.420 116.187 118.700 -0.154 0.000 2.878 152 N HA -0.239 4.501 4.740 -0.000 0.000 0.247 152 N C -0.374 175.082 175.510 -0.089 0.000 1.021 152 N CA 1.273 54.261 53.050 -0.103 0.000 0.873 152 N CB -0.824 37.617 38.487 -0.078 0.000 1.128 152 N HN 0.549 nan 8.380 nan 0.000 0.571 153 A N 0.395 123.146 122.820 -0.115 0.000 2.269 153 A HA 0.552 4.872 4.320 -0.000 0.000 0.302 153 A C 0.101 177.646 177.584 -0.065 0.000 1.266 153 A CA -0.475 51.507 52.037 -0.092 0.000 0.894 153 A CB 0.508 19.434 19.000 -0.124 0.000 1.147 153 A HN 0.380 nan 8.150 nan 0.000 0.537 154 L N 2.512 123.715 121.223 -0.034 0.000 2.500 154 L HA 0.239 4.578 4.340 -0.000 0.000 0.272 154 L C 0.256 177.136 176.870 0.016 0.000 1.149 154 L CA 0.461 55.300 54.840 -0.002 0.000 0.897 154 L CB 0.172 42.229 42.059 -0.003 0.000 1.178 154 L HN 0.695 nan 8.230 nan 0.000 0.473 155 Q N 2.833 122.668 119.800 0.059 0.000 2.340 155 Q HA 0.528 4.868 4.340 -0.000 0.000 0.249 155 Q C -0.758 175.289 176.000 0.078 0.000 0.957 155 Q CA 0.109 55.954 55.803 0.071 0.000 0.882 155 Q CB 1.431 30.252 28.738 0.139 0.000 1.235 155 Q HN 0.783 nan 8.270 nan 0.000 0.439 156 S N -0.272 115.459 115.700 0.052 0.000 2.572 156 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 156 S C 0.110 174.732 174.600 0.037 0.000 1.150 156 S CA -0.033 58.196 58.200 0.049 0.000 0.944 156 S CB 1.555 64.774 63.200 0.033 0.000 1.071 156 S HN 0.826 nan 8.310 nan 0.000 0.479 157 G N 2.885 111.709 108.800 0.041 0.000 2.189 157 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 157 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 157 G C 0.158 175.068 174.900 0.018 0.000 0.975 157 G CA 0.702 45.819 45.100 0.029 0.000 0.644 157 G HN 0.863 nan 8.290 nan 0.000 0.537 158 N N -0.124 118.583 118.700 0.011 0.000 2.282 158 N HA 0.356 5.095 4.740 -0.000 0.000 0.240 158 N C 0.232 175.708 175.510 -0.057 0.000 1.182 158 N CA 0.589 53.627 53.050 -0.020 0.000 0.874 158 N CB 0.223 38.694 38.487 -0.026 0.000 1.126 158 N HN 0.879 nan 8.380 nan 0.000 0.516 159 S N -1.109 114.585 115.700 -0.010 0.000 2.632 159 S HA 0.689 5.159 4.470 -0.000 0.000 0.289 159 S C -0.869 173.766 174.600 0.058 0.000 1.115 159 S CA -0.689 57.511 58.200 -0.000 0.000 0.889 159 S CB 2.494 65.754 63.200 0.100 0.000 1.116 159 S HN 0.156 nan 8.310 nan 0.000 0.486 160 Q N -0.141 119.707 119.800 0.079 0.000 2.511 160 Q HA 0.617 4.957 4.340 -0.000 0.000 0.289 160 Q C -1.690 174.382 176.000 0.119 0.000 1.021 160 Q CA -0.719 55.134 55.803 0.083 0.000 0.785 160 Q CB 2.706 31.474 28.738 0.050 0.000 1.472 160 Q HN 0.838 nan 8.270 nan 0.000 0.411 161 E N 0.154 120.417 120.200 0.105 0.000 2.356 161 E HA 0.615 4.965 4.350 -0.000 0.000 0.275 161 E C -1.865 174.794 176.600 0.098 0.000 0.904 161 E CA -0.293 56.178 56.400 0.119 0.000 0.757 161 E CB 2.405 32.175 29.700 0.116 0.000 1.232 161 E HN 0.360 nan 8.360 nan 0.000 0.442 162 S N 1.598 117.364 115.700 0.110 0.000 2.541 162 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 162 S C -1.790 172.882 174.600 0.121 0.000 1.133 162 S CA -0.545 57.714 58.200 0.098 0.000 0.876 162 S CB 1.596 64.846 63.200 0.084 0.000 1.105 162 S HN 0.248 nan 8.310 nan 0.000 0.470 163 V N 3.417 123.398 119.914 0.111 0.000 2.577 163 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 163 V C 0.382 176.549 176.094 0.121 0.000 1.042 163 V CA -0.890 61.491 62.300 0.136 0.000 0.872 163 V CB 1.738 33.641 31.823 0.134 0.000 0.998 163 V HN 1.034 nan 8.190 nan 0.000 0.423 164 T N 1.262 115.885 114.554 0.114 0.000 2.855 164 T HA 0.270 4.619 4.350 -0.000 0.000 0.314 164 T C 0.093 174.862 174.700 0.116 0.000 1.077 164 T CA -0.587 61.561 62.100 0.080 0.000 1.095 164 T CB 0.661 69.548 68.868 0.031 0.000 0.987 164 T HN 0.593 nan 8.240 nan 0.000 0.546 165 E N 1.022 121.260 120.200 0.063 0.000 2.404 165 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 165 E C 0.382 176.918 176.600 -0.107 0.000 1.074 165 E CA -0.132 56.297 56.400 0.048 0.000 0.917 165 E CB 0.410 30.124 29.700 0.022 0.000 0.965 165 E HN 0.762 nan 8.360 nan 0.000 0.433 166 Q N 1.814 121.450 119.800 -0.274 0.000 2.308 166 Q HA -0.135 4.205 4.340 -0.000 0.000 0.313 166 Q C -0.460 175.339 176.000 -0.336 0.000 1.075 166 Q CA 0.213 55.625 55.803 -0.652 0.000 0.995 166 Q CB 0.349 28.718 28.738 -0.615 0.000 1.107 166 Q HN 0.314 nan 8.270 nan 0.000 0.380 167 D N 1.900 122.107 120.400 -0.322 0.000 2.472 167 D HA -0.053 4.586 4.640 -0.000 0.000 0.237 167 D C 0.392 176.600 176.300 -0.154 0.000 1.141 167 D CA 0.538 54.425 54.000 -0.187 0.000 0.875 167 D CB 0.903 41.606 40.800 -0.162 0.000 1.192 167 D HN 0.532 nan 8.370 nan 0.000 0.450 168 S N 1.590 117.231 115.700 -0.097 0.000 2.453 168 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 168 S C 1.403 175.963 174.600 -0.066 0.000 1.005 168 S CA 0.727 58.886 58.200 -0.068 0.000 0.949 168 S CB 0.048 63.226 63.200 -0.036 0.000 0.774 168 S HN 0.414 nan 8.310 nan 0.000 0.510 169 K N 0.657 121.013 120.400 -0.073 0.000 2.286 169 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 169 K C 0.932 177.486 176.600 -0.078 0.000 1.078 169 K CA 1.164 57.415 56.287 -0.060 0.000 0.957 169 K CB -0.172 32.302 32.500 -0.044 0.000 1.018 169 K HN 0.387 nan 8.250 nan 0.000 0.484 170 D N -0.507 119.836 120.400 -0.094 0.000 2.398 170 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 170 D C -0.042 176.167 176.300 -0.152 0.000 1.094 170 D CA 0.021 53.959 54.000 -0.103 0.000 0.839 170 D CB 0.549 41.305 40.800 -0.073 0.000 0.963 170 D HN -0.075 nan 8.370 nan 0.000 0.506 171 S N -1.108 114.476 115.700 -0.194 0.000 3.380 171 S HA -0.212 4.258 4.470 -0.000 0.000 0.300 171 S C 0.669 175.108 174.600 -0.268 0.000 1.255 171 S CA 1.132 59.171 58.200 -0.268 0.000 0.963 171 S CB -2.871 60.146 63.200 -0.304 0.000 1.106 171 S HN 0.833 nan 8.310 nan 0.000 0.629 172 T N -1.142 113.275 114.554 -0.227 0.000 2.881 172 T HA 0.699 5.049 4.350 -0.000 0.000 0.278 172 T C -0.172 174.262 174.700 -0.443 0.000 0.982 172 T CA -0.545 61.445 62.100 -0.183 0.000 0.989 172 T CB 0.827 69.637 68.868 -0.097 0.000 1.058 172 T HN 0.193 nan 8.240 nan 0.000 0.529 173 Y N -0.623 119.446 120.300 -0.386 0.000 2.528 173 Y HA 0.636 5.187 4.550 0.002 0.000 0.335 173 Y C 0.642 176.084 175.900 -0.763 0.000 1.093 173 Y CA -0.771 57.003 58.100 -0.543 0.000 1.134 173 Y CB 2.471 40.537 38.460 -0.657 0.000 1.253 173 Y HN 0.748 nan 8.280 nan 0.000 0.478 174 S N 1.843 117.411 115.700 -0.219 0.000 2.599 174 S HA 0.741 5.211 4.470 -0.000 0.000 0.287 174 S C -1.930 172.820 174.600 0.250 0.000 1.105 174 S CA -0.637 57.580 58.200 0.029 0.000 0.899 174 S CB 1.926 65.172 63.200 0.077 0.000 1.100 174 S HN 0.480 nan 8.310 nan 0.000 0.482 175 L N 1.288 122.772 121.223 0.435 0.000 2.445 175 L HA 0.910 5.249 4.340 -0.000 0.000 0.262 175 L C -0.756 176.262 176.870 0.246 0.000 0.974 175 L CA -0.583 54.451 54.840 0.324 0.000 0.822 175 L CB 1.610 43.895 42.059 0.377 0.000 1.339 175 L HN 0.660 nan 8.230 nan 0.000 0.409 176 S N 2.293 118.113 115.700 0.200 0.000 2.473 176 S HA 0.826 5.296 4.470 -0.000 0.000 0.307 176 S C -0.610 174.116 174.600 0.209 0.000 1.094 176 S CA -0.270 58.051 58.200 0.203 0.000 1.070 176 S CB 1.368 64.666 63.200 0.164 0.000 1.019 176 S HN 1.094 nan 8.310 nan 0.000 0.480 177 S N 2.338 118.202 115.700 0.273 0.000 2.503 177 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 177 S C -0.817 174.043 174.600 0.433 0.000 1.087 177 S CA -0.402 58.011 58.200 0.355 0.000 1.042 177 S CB 1.256 64.723 63.200 0.444 0.000 1.043 177 S HN 0.843 nan 8.310 nan 0.000 0.489 178 T N 4.573 119.288 114.554 0.269 0.000 2.812 178 T HA 0.468 4.817 4.350 -0.000 0.000 0.282 178 T C -0.973 173.642 174.700 -0.142 0.000 0.990 178 T CA -0.393 61.763 62.100 0.093 0.000 0.960 178 T CB 1.084 69.979 68.868 0.045 0.000 0.948 178 T HN 0.557 nan 8.240 nan 0.000 0.438 179 L N 3.889 124.799 121.223 -0.522 0.000 2.282 179 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 179 L C 0.085 176.737 176.870 -0.364 0.000 1.033 179 L CA -0.029 54.392 54.840 -0.699 0.000 0.807 179 L CB 1.515 42.702 42.059 -1.453 0.000 1.209 179 L HN 0.690 nan 8.230 nan 0.000 0.423 180 T N 5.911 120.336 114.554 -0.215 0.000 2.815 180 T HA 0.635 4.984 4.350 -0.000 0.000 0.289 180 T C -0.797 173.858 174.700 -0.075 0.000 1.000 180 T CA -0.544 61.476 62.100 -0.133 0.000 0.958 180 T CB 0.317 69.128 68.868 -0.095 0.000 0.944 180 T HN 0.533 nan 8.240 nan 0.000 0.442 181 L N 3.847 125.042 121.223 -0.047 0.000 2.342 181 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 181 L C 0.890 177.775 176.870 0.025 0.000 1.008 181 L CA -1.345 53.513 54.840 0.030 0.000 0.818 181 L CB 2.220 44.362 42.059 0.138 0.000 1.296 181 L HN 0.886 nan 8.230 nan 0.000 0.427 182 S N 0.575 116.302 115.700 0.045 0.000 2.559 182 S HA -0.063 4.407 4.470 -0.000 0.000 0.282 182 S C 0.984 175.634 174.600 0.083 0.000 1.336 182 S CA -0.082 58.145 58.200 0.045 0.000 1.037 182 S CB 0.742 63.970 63.200 0.047 0.000 0.853 182 S HN 0.833 nan 8.310 nan 0.000 0.523 183 K N 2.024 122.462 120.400 0.063 0.000 2.103 183 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 183 K C 2.174 178.860 176.600 0.143 0.000 1.048 183 K CA 1.380 57.732 56.287 0.108 0.000 0.930 183 K CB -0.925 31.613 32.500 0.062 0.000 0.716 183 K HN 0.784 nan 8.250 nan 0.000 0.444 184 A N 2.116 124.990 122.820 0.090 0.000 1.842 184 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 184 A C 1.811 179.446 177.584 0.087 0.000 1.206 184 A CA 2.267 54.346 52.037 0.070 0.000 0.630 184 A CB -1.055 17.973 19.000 0.046 0.000 0.839 184 A HN 0.465 nan 8.150 nan 0.000 0.447 185 D N -1.835 118.632 120.400 0.113 0.000 2.116 185 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 185 D C 1.700 178.147 176.300 0.244 0.000 0.998 185 D CA 1.763 55.855 54.000 0.154 0.000 0.836 185 D CB -0.586 40.325 40.800 0.185 0.000 0.951 185 D HN 0.571 nan 8.370 nan 0.000 0.449 186 Y N 1.754 122.145 120.300 0.151 0.000 2.193 186 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 186 Y C 1.708 177.718 175.900 0.184 0.000 1.166 186 Y CA 1.637 59.850 58.100 0.188 0.000 1.181 186 Y CB -0.063 38.426 38.460 0.049 0.000 0.976 186 Y HN 0.059 nan 8.280 nan 0.000 0.520 187 E N -0.552 119.669 120.200 0.035 0.000 2.489 187 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 187 E C 1.384 177.919 176.600 -0.108 0.000 1.057 187 E CA 0.087 56.445 56.400 -0.070 0.000 0.866 187 E CB 0.055 29.765 29.700 0.016 0.000 0.916 187 E HN 0.483 nan 8.360 nan 0.000 0.500 188 K N 0.418 120.714 120.400 -0.173 0.000 2.444 188 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 188 K C 0.091 176.332 176.600 -0.600 0.000 1.024 188 K CA 0.426 56.479 56.287 -0.391 0.000 1.077 188 K CB 0.363 32.555 32.500 -0.514 0.000 0.833 188 K HN 0.100 nan 8.250 nan 0.000 0.517 189 H N -0.771 118.273 119.070 -0.044 0.000 2.961 189 H HA 0.275 4.831 4.556 -0.000 0.000 0.371 189 H C 0.376 175.662 175.328 -0.069 0.000 1.190 189 H CA -0.663 55.331 56.048 -0.090 0.000 1.138 189 H CB 1.896 31.567 29.762 -0.153 0.000 1.816 189 H HN -0.233 nan 8.280 nan 0.000 0.551 190 K N 0.635 121.042 120.400 0.013 0.000 2.225 190 K HA 0.200 4.519 4.320 -0.000 0.000 0.204 190 K C 0.205 176.792 176.600 -0.023 0.000 1.047 190 K CA 0.463 56.754 56.287 0.007 0.000 0.970 190 K CB 0.752 33.245 32.500 -0.013 0.000 0.939 190 K HN 0.097 nan 8.250 nan 0.000 0.472 191 V N 2.703 122.492 119.914 -0.208 0.000 2.370 191 V HA 0.242 4.362 4.120 -0.000 0.000 0.283 191 V C -1.235 174.568 176.094 -0.486 0.000 1.023 191 V CA -0.682 61.478 62.300 -0.234 0.000 0.857 191 V CB 0.651 32.374 31.823 -0.168 0.000 0.985 191 V HN 0.104 nan 8.190 nan 0.000 0.443 192 Y N 3.085 123.133 120.300 -0.420 0.000 2.335 192 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 192 Y C 0.354 176.130 175.900 -0.206 0.000 0.977 192 Y CA -0.456 57.426 58.100 -0.364 0.000 1.114 192 Y CB 2.046 40.086 38.460 -0.701 0.000 1.182 192 Y HN 0.706 nan 8.280 nan 0.000 0.463 193 A N 2.028 124.901 122.820 0.087 0.000 2.449 193 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 193 A C -1.561 175.967 177.584 -0.094 0.000 1.048 193 A CA -0.709 51.332 52.037 0.006 0.000 0.708 193 A CB 1.139 20.101 19.000 -0.065 0.000 1.274 193 A HN 0.824 nan 8.150 nan 0.000 0.410 194 c N 1.998 120.432 118.600 -0.276 0.000 2.322 194 c HA 0.676 5.246 4.570 -0.000 0.000 0.324 194 c C -0.354 173.521 174.090 -0.358 0.000 1.249 194 c CA -0.322 55.647 56.329 -0.600 0.000 1.453 194 c CB -0.143 41.993 42.510 -0.623 0.000 2.145 194 c HN 0.867 nan 8.230 nan 0.000 0.466 195 E N 4.557 124.556 120.200 -0.335 0.000 2.129 195 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 195 E C -1.284 175.191 176.600 -0.207 0.000 0.900 195 E CA -0.222 56.050 56.400 -0.214 0.000 0.755 195 E CB 1.606 31.213 29.700 -0.155 0.000 1.117 195 E HN 0.620 nan 8.360 nan 0.000 0.410 196 V N 4.092 123.899 119.914 -0.179 0.000 2.398 196 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 196 V C 0.009 176.031 176.094 -0.120 0.000 1.026 196 V CA -0.505 61.694 62.300 -0.168 0.000 0.868 196 V CB 1.745 33.456 31.823 -0.187 0.000 0.982 196 V HN 0.765 nan 8.190 nan 0.000 0.443 197 T N 1.804 116.297 114.554 -0.102 0.000 2.829 197 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 197 T C -0.821 173.858 174.700 -0.034 0.000 0.999 197 T CA -0.646 61.415 62.100 -0.066 0.000 0.983 197 T CB 1.827 70.654 68.868 -0.068 0.000 0.968 197 T HN 0.795 nan 8.240 nan 0.000 0.446 198 H N 1.111 120.105 119.070 -0.126 0.000 3.068 198 H HA 0.244 4.800 4.556 0.000 0.000 0.342 198 H C 0.160 175.448 175.328 -0.067 0.000 1.284 198 H CA -0.491 55.481 56.048 -0.127 0.000 1.181 198 H CB 2.221 31.867 29.762 -0.193 0.000 1.898 198 H HN 0.689 nan 8.280 nan 0.000 0.540 199 Q N 1.940 121.397 119.800 -0.572 0.000 2.181 199 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 199 Q C 1.376 177.390 176.000 0.024 0.000 0.980 199 Q CA 1.708 57.363 55.803 -0.247 0.000 0.862 199 Q CB -0.071 28.481 28.738 -0.310 0.000 0.905 199 Q HN 0.777 nan 8.270 nan 0.000 0.429 200 G N -0.329 108.659 108.800 0.313 0.000 3.026 200 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 200 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 200 G C 0.260 175.241 174.900 0.134 0.000 1.169 200 G CA -0.084 45.164 45.100 0.247 0.000 0.788 200 G HN 0.079 nan 8.290 nan 0.000 0.533 201 L N 0.152 121.437 121.223 0.103 0.000 2.362 201 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 201 L C 0.978 177.858 176.870 0.016 0.000 0.998 201 L CA -0.636 54.229 54.840 0.041 0.000 0.820 201 L CB 2.233 44.306 42.059 0.024 0.000 1.270 201 L HN -0.035 nan 8.230 nan 0.000 0.415 202 S N 0.236 115.939 115.700 0.004 0.000 2.428 202 S HA 0.003 4.472 4.470 -0.000 0.000 0.230 202 S C 0.660 175.252 174.600 -0.014 0.000 1.014 202 S CA 0.557 58.755 58.200 -0.004 0.000 0.957 202 S CB 0.150 63.347 63.200 -0.004 0.000 0.784 202 S HN 0.601 nan 8.310 nan 0.000 0.499 203 S N 0.405 116.094 115.700 -0.019 0.000 2.595 203 S HA 0.536 5.005 4.470 -0.000 0.000 0.281 203 S C -2.946 171.633 174.600 -0.036 0.000 1.117 203 S CA -1.567 56.617 58.200 -0.028 0.000 0.873 203 S CB 1.283 64.465 63.200 -0.029 0.000 1.108 203 S HN -0.119 nan 8.310 nan 0.000 0.477 204 P HA 0.178 nan 4.420 nan 0.000 0.267 204 P C -1.136 176.122 177.300 -0.070 0.000 1.205 204 P CA -0.231 62.832 63.100 -0.061 0.000 0.765 204 P CB 0.351 32.012 31.700 -0.065 0.000 0.828 205 V N 4.374 124.237 119.914 -0.085 0.000 2.546 205 V HA 0.271 4.390 4.120 -0.000 0.000 0.284 205 V C 0.501 176.526 176.094 -0.116 0.000 1.050 205 V CA 0.279 62.520 62.300 -0.097 0.000 0.981 205 V CB 1.335 33.091 31.823 -0.111 0.000 0.990 205 V HN 0.537 nan 8.190 nan 0.000 0.474 206 T N 5.284 119.773 114.554 -0.107 0.000 2.812 206 T HA 0.544 4.894 4.350 -0.000 0.000 0.282 206 T C -0.487 174.149 174.700 -0.106 0.000 0.990 206 T CA -0.701 61.330 62.100 -0.114 0.000 0.960 206 T CB 1.453 70.265 68.868 -0.094 0.000 0.948 206 T HN 0.524 nan 8.240 nan 0.000 0.438 207 K N 1.374 121.706 120.400 -0.114 0.000 2.259 207 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 207 K C -0.774 175.818 176.600 -0.013 0.000 0.942 207 K CA -0.495 55.746 56.287 -0.076 0.000 0.816 207 K CB 1.944 34.377 32.500 -0.112 0.000 1.155 207 K HN 0.527 nan 8.250 nan 0.000 0.428 208 S N 1.352 117.082 115.700 0.050 0.000 2.537 208 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 208 S C -1.789 172.941 174.600 0.217 0.000 1.142 208 S CA -0.820 57.428 58.200 0.080 0.000 0.870 208 S CB 0.502 63.706 63.200 0.007 0.000 1.112 208 S HN 0.470 nan 8.310 nan 0.000 0.466 209 F N 0.484 120.515 119.950 0.136 0.000 2.629 209 F HA 0.789 5.316 4.527 0.000 0.000 0.316 209 F C -0.895 175.008 175.800 0.171 0.000 1.081 209 F CA -1.079 57.000 58.000 0.131 0.000 0.954 209 F CB 0.917 39.997 39.000 0.133 0.000 1.337 209 F HN 0.307 nan 8.300 nan 0.000 0.474 210 N N 1.342 120.217 118.700 0.292 0.000 2.362 210 N HA 0.438 5.178 4.740 -0.000 0.000 0.298 210 N C -0.489 175.226 175.510 0.341 0.000 1.048 210 N CA -0.857 52.318 53.050 0.208 0.000 0.858 210 N CB 1.913 40.474 38.487 0.122 0.000 1.218 210 N HN 0.606 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.668 120.500 0.281 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.237 56.100 0.228 0.000 0.921 211 R CB 0.000 30.341 30.300 0.068 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535