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 2fx8_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 3.136 123.703 120.570 -0.005 0.000 2.505 2 I HA 0.102 4.272 4.170 0.000 0.000 0.287 2 I C 0.574 176.691 176.117 -0.000 0.000 1.104 2 I CA -0.313 60.984 61.300 -0.005 0.000 1.387 2 I CB 0.788 38.775 38.000 -0.021 0.000 1.404 2 I HN 0.071 nan 8.210 nan 0.000 0.528 3 V N 8.116 128.038 119.914 0.013 0.000 2.432 3 V HA 0.289 4.409 4.120 0.000 0.000 0.275 3 V C 0.263 176.373 176.094 0.027 0.000 1.043 3 V CA -0.485 61.829 62.300 0.023 0.000 0.925 3 V CB 1.288 33.129 31.823 0.030 0.000 0.985 3 V HN 0.464 nan 8.190 nan 0.000 0.466 4 L N 4.582 125.822 121.223 0.029 0.000 2.287 4 L HA 0.511 4.852 4.340 0.000 0.000 0.287 4 L C 0.117 177.023 176.870 0.060 0.000 1.022 4 L CA -0.162 54.697 54.840 0.031 0.000 0.814 4 L CB 1.699 43.755 42.059 -0.005 0.000 1.217 4 L HN 0.570 nan 8.230 nan 0.000 0.420 5 T N 2.860 117.457 114.554 0.071 0.000 2.758 5 T HA 0.339 4.689 4.350 0.000 0.000 0.285 5 T C -0.325 174.439 174.700 0.107 0.000 0.981 5 T CA -0.495 61.656 62.100 0.084 0.000 0.965 5 T CB 1.227 70.140 68.868 0.075 0.000 0.927 5 T HN 0.472 nan 8.240 nan 0.000 0.448 6 Q N 1.962 121.834 119.800 0.120 0.000 2.325 6 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 6 Q C -0.682 175.397 176.000 0.132 0.000 0.968 6 Q CA -0.542 55.353 55.803 0.154 0.000 0.877 6 Q CB 1.838 30.683 28.738 0.180 0.000 1.253 6 Q HN 0.564 nan 8.270 nan 0.000 0.448 7 S N 2.932 118.710 115.700 0.130 0.000 2.547 7 S HA 0.645 5.115 4.470 0.000 0.000 0.281 7 S C -2.472 172.185 174.600 0.096 0.000 1.118 7 S CA -1.242 57.018 58.200 0.100 0.000 0.947 7 S CB 1.216 64.464 63.200 0.081 0.000 1.053 7 S HN 0.429 nan 8.310 nan 0.000 0.482 8 P HA 0.315 nan 4.420 nan 0.000 0.277 8 P C 0.859 178.210 177.300 0.086 0.000 1.271 8 P CA -0.351 62.794 63.100 0.075 0.000 0.795 8 P CB 0.359 32.098 31.700 0.064 0.000 1.101 9 G N -0.477 108.369 108.800 0.076 0.000 2.572 9 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 9 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 9 G C 0.066 175.014 174.900 0.080 0.000 1.133 9 G CA 0.524 45.671 45.100 0.078 0.000 0.791 9 G HN 0.594 nan 8.290 nan 0.000 0.538 10 T N -0.920 113.683 114.554 0.082 0.000 2.933 10 T HA 0.576 4.926 4.350 0.000 0.000 0.305 10 T C -1.292 173.469 174.700 0.101 0.000 1.092 10 T CA -0.524 61.633 62.100 0.096 0.000 1.008 10 T CB 2.731 71.650 68.868 0.086 0.000 1.102 10 T HN 0.074 nan 8.240 nan 0.000 0.469 11 Q N 1.006 120.880 119.800 0.124 0.000 2.304 11 Q HA 0.568 4.908 4.340 0.000 0.000 0.270 11 Q C -1.360 174.739 176.000 0.164 0.000 1.035 11 Q CA -0.534 55.339 55.803 0.117 0.000 0.781 11 Q CB 1.505 30.294 28.738 0.085 0.000 1.261 11 Q HN 0.659 nan 8.270 nan 0.000 0.444 12 S N 4.603 120.401 115.700 0.165 0.000 2.423 12 S HA 0.523 4.993 4.470 0.000 0.000 0.317 12 S C -0.595 174.119 174.600 0.189 0.000 1.065 12 S CA -0.451 57.879 58.200 0.216 0.000 1.111 12 S CB 0.125 63.466 63.200 0.236 0.000 0.968 12 S HN 0.473 nan 8.310 nan 0.000 0.474 13 L N 1.314 122.681 121.223 0.241 0.000 2.279 13 L HA 0.647 4.988 4.340 0.000 0.000 0.262 13 L C 0.130 177.149 176.870 0.248 0.000 1.019 13 L CA -0.963 53.998 54.840 0.203 0.000 0.823 13 L CB 1.741 43.889 42.059 0.148 0.000 1.358 13 L HN 0.367 nan 8.230 nan 0.000 0.432 14 S N -0.009 115.794 115.700 0.171 0.000 2.617 14 S HA 0.477 4.948 4.470 0.000 0.000 0.283 14 S C -2.475 172.264 174.600 0.232 0.000 1.189 14 S CA -1.123 57.159 58.200 0.136 0.000 1.036 14 S CB 1.448 64.684 63.200 0.060 0.000 1.014 14 S HN 0.325 nan 8.310 nan 0.000 0.522 15 P HA 0.175 nan 4.420 nan 0.000 0.267 15 P C 0.899 178.275 177.300 0.128 0.000 1.200 15 P CA 0.900 64.157 63.100 0.263 0.000 0.772 15 P CB 0.185 31.953 31.700 0.113 0.000 0.855 16 G N 0.566 109.420 108.800 0.090 0.000 2.189 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 16 G C 0.324 175.219 174.900 -0.008 0.000 0.975 16 G CA 0.303 45.414 45.100 0.019 0.000 0.644 16 G HN 0.588 nan 8.290 nan 0.000 0.537 17 E N -0.564 119.637 120.200 0.002 0.000 2.849 17 E HA 0.638 4.988 4.350 0.000 0.000 0.257 17 E C 0.586 177.141 176.600 -0.075 0.000 1.306 17 E CA -1.026 55.361 56.400 -0.021 0.000 1.058 17 E CB 0.531 30.238 29.700 0.011 0.000 1.249 17 E HN 0.267 nan 8.360 nan 0.000 0.638 18 R N 0.046 120.500 120.500 -0.077 0.000 2.387 18 R HA 0.552 4.893 4.340 0.000 0.000 0.314 18 R C -1.590 174.637 176.300 -0.122 0.000 0.958 18 R CA -0.347 55.686 56.100 -0.112 0.000 0.846 18 R CB 1.371 31.616 30.300 -0.090 0.000 1.147 18 R HN 0.422 nan 8.270 nan 0.000 0.447 19 A N 2.785 125.497 122.820 -0.178 0.000 2.324 19 A HA 0.604 4.924 4.320 0.000 0.000 0.330 19 A C -0.896 176.569 177.584 -0.197 0.000 1.165 19 A CA -0.522 51.403 52.037 -0.186 0.000 0.813 19 A CB 1.822 20.666 19.000 -0.260 0.000 1.197 19 A HN 0.672 nan 8.150 nan 0.000 0.484 20 T N 2.705 117.166 114.554 -0.155 0.000 2.890 20 T HA 0.537 4.887 4.350 0.000 0.000 0.295 20 T C -0.827 173.796 174.700 -0.128 0.000 0.993 20 T CA -0.101 61.910 62.100 -0.148 0.000 0.979 20 T CB 0.397 69.212 68.868 -0.088 0.000 0.967 20 T HN 0.469 nan 8.240 nan 0.000 0.441 21 L N 3.202 124.309 121.223 -0.193 0.000 2.356 21 L HA 0.671 5.011 4.340 0.000 0.000 0.277 21 L C 0.462 177.360 176.870 0.047 0.000 0.996 21 L CA -0.867 53.914 54.840 -0.098 0.000 0.822 21 L CB 1.969 43.906 42.059 -0.203 0.000 1.256 21 L HN 0.683 nan 8.230 nan 0.000 0.413 22 S N 1.697 117.526 115.700 0.216 0.000 2.608 22 S HA 0.659 5.129 4.470 0.000 0.000 0.291 22 S C -0.719 174.148 174.600 0.446 0.000 1.146 22 S CA -0.655 57.735 58.200 0.316 0.000 1.043 22 S CB 1.990 65.298 63.200 0.180 0.000 1.037 22 S HN 0.718 nan 8.310 nan 0.000 0.520 23 c N 3.717 122.572 118.600 0.426 0.000 2.599 23 c HA 0.711 5.282 4.570 0.000 0.000 0.354 23 c C -1.209 173.040 174.090 0.265 0.000 1.092 23 c CA -0.478 56.015 56.329 0.272 0.000 1.280 23 c CB 0.493 43.044 42.510 0.069 0.000 1.829 23 c HN 0.985 nan 8.230 nan 0.000 0.454 24 R N 3.928 124.534 120.500 0.178 0.000 2.562 24 R HA 0.806 5.147 4.340 0.000 0.000 0.298 24 R C -0.239 176.136 176.300 0.124 0.000 0.961 24 R CA -0.279 55.915 56.100 0.156 0.000 0.881 24 R CB 1.758 32.120 30.300 0.105 0.000 1.159 24 R HN 0.859 nan 8.270 nan 0.000 0.450 25 A N 0.840 123.740 122.820 0.134 0.000 2.320 25 A HA 0.363 4.684 4.320 0.000 0.000 0.334 25 A C 0.838 178.461 177.584 0.064 0.000 1.147 25 A CA -0.536 51.554 52.037 0.089 0.000 0.820 25 A CB 0.915 19.977 19.000 0.103 0.000 1.218 25 A HN 0.781 nan 8.150 nan 0.000 0.482 26 S N 0.624 116.350 115.700 0.043 0.000 2.595 26 S HA 0.010 4.481 4.470 0.000 0.000 0.235 26 S C 0.893 175.511 174.600 0.029 0.000 0.974 26 S CA 0.747 58.967 58.200 0.033 0.000 0.942 26 S CB -0.462 62.753 63.200 0.026 0.000 0.766 26 S HN 0.769 nan 8.310 nan 0.000 0.536 27 S N 1.145 116.867 115.700 0.037 0.000 2.548 27 S HA 0.396 4.866 4.470 0.000 0.000 0.277 27 S C -0.204 174.429 174.600 0.056 0.000 1.315 27 S CA -0.642 57.589 58.200 0.053 0.000 1.050 27 S CB 0.655 63.873 63.200 0.029 0.000 0.918 27 S HN 0.253 nan 8.310 nan 0.000 0.497 28 V N 5.418 125.396 119.914 0.106 0.000 2.334 28 V HA 0.380 4.500 4.120 0.000 0.000 0.267 28 V C 1.291 177.392 176.094 0.012 0.000 1.040 28 V CA -0.593 61.731 62.300 0.039 0.000 0.866 28 V CB 0.336 32.167 31.823 0.012 0.000 1.019 28 V HN 1.026 nan 8.190 nan 0.000 0.468 29 G N 3.834 112.616 108.800 -0.031 0.000 2.224 29 G HA2 0.034 3.994 3.960 0.000 0.000 0.239 29 G HA3 0.034 3.994 3.960 0.000 0.000 0.239 29 G C 0.579 175.446 174.900 -0.054 0.000 1.240 29 G CA 0.126 45.205 45.100 -0.034 0.000 0.896 29 G HN 0.990 nan 8.290 nan 0.000 0.496 30 N N 0.655 119.342 118.700 -0.021 0.000 2.678 30 N HA -0.244 4.497 4.740 0.000 0.000 0.249 30 N C 0.501 175.993 175.510 -0.030 0.000 1.119 30 N CA 1.328 54.367 53.050 -0.019 0.000 0.718 30 N CB -1.410 37.062 38.487 -0.025 0.000 1.060 30 N HN 0.920 nan 8.380 nan 0.000 0.552 31 N N -1.147 117.555 118.700 0.003 0.000 2.699 31 N HA -0.261 4.480 4.740 0.000 0.000 0.256 31 N C -1.092 174.312 175.510 -0.176 0.000 0.993 31 N CA 0.632 53.704 53.050 0.037 0.000 0.759 31 N CB -0.466 38.130 38.487 0.182 0.000 0.906 31 N HN 0.455 nan 8.380 nan 0.000 0.541 32 K N 1.217 121.386 120.400 -0.386 0.000 2.222 32 K HA 0.286 4.606 4.320 0.000 0.000 0.243 32 K C -0.356 175.593 176.600 -1.085 0.000 1.160 32 K CA 0.057 55.848 56.287 -0.827 0.000 1.090 32 K CB 0.582 32.463 32.500 -1.031 0.000 1.694 32 K HN 0.287 nan 8.250 nan 0.000 0.361 33 L N 0.812 121.673 121.223 -0.603 0.000 2.381 33 L HA 0.720 5.061 4.340 0.000 0.000 0.268 33 L C -1.426 175.362 176.870 -0.137 0.000 0.997 33 L CA -0.454 54.086 54.840 -0.500 0.000 0.818 33 L CB 1.714 43.183 42.059 -0.984 0.000 1.310 33 L HN 0.442 nan 8.230 nan 0.000 0.416 34 A N 3.164 125.942 122.820 -0.070 0.000 2.498 34 A HA 0.753 5.073 4.320 0.000 0.000 0.298 34 A C -2.283 175.161 177.584 -0.233 0.000 1.075 34 A CA -0.470 51.542 52.037 -0.042 0.000 0.714 34 A CB 1.027 20.025 19.000 -0.004 0.000 1.299 34 A HN 0.730 nan 8.150 nan 0.000 0.407 35 W N 0.094 121.313 121.300 -0.134 0.000 2.573 35 W HA 0.693 5.353 4.660 0.000 0.000 0.326 35 W C -1.063 175.362 176.519 -0.157 0.000 1.049 35 W CA 0.122 57.467 57.345 -0.000 0.000 1.220 35 W CB 1.420 30.928 29.460 0.080 0.000 1.373 35 W HN 0.608 nan 8.180 nan 0.000 0.507 36 Y N 0.877 121.456 120.300 0.466 0.000 2.536 36 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 36 Y C -0.094 175.959 175.900 0.256 0.000 1.000 36 Y CA -1.391 56.897 58.100 0.314 0.000 1.051 36 Y CB 2.120 40.753 38.460 0.288 0.000 1.259 36 Y HN 0.290 nan 8.280 nan 0.000 0.468 37 Q N 2.293 122.231 119.800 0.230 0.000 2.337 37 Q HA 0.428 4.768 4.340 0.000 0.000 0.266 37 Q C -1.604 174.377 176.000 -0.032 0.000 1.023 37 Q CA -0.866 54.867 55.803 -0.117 0.000 0.829 37 Q CB 2.000 30.637 28.738 -0.167 0.000 1.306 37 Q HN 0.803 nan 8.270 nan 0.000 0.449 38 Q N 3.612 123.351 119.800 -0.101 0.000 2.275 38 Q HA 0.389 4.729 4.340 0.000 0.000 0.266 38 Q C -1.450 174.528 176.000 -0.035 0.000 1.002 38 Q CA -0.549 55.254 55.803 -0.001 0.000 0.761 38 Q CB 1.479 30.296 28.738 0.132 0.000 1.255 38 Q HN 0.623 nan 8.270 nan 0.000 0.446 39 R N 3.403 123.895 120.500 -0.014 0.000 2.500 39 R HA 0.476 4.816 4.340 0.000 0.000 0.277 39 R C -2.391 173.920 176.300 0.018 0.000 1.026 39 R CA -1.865 54.237 56.100 0.004 0.000 1.058 39 R CB 0.350 30.660 30.300 0.016 0.000 1.078 39 R HN 0.419 nan 8.270 nan 0.000 0.509 40 P HA -0.043 nan 4.420 nan 0.000 0.264 40 P C 0.317 177.628 177.300 0.018 0.000 1.183 40 P CA 0.997 64.114 63.100 0.029 0.000 0.763 40 P CB 0.499 32.220 31.700 0.036 0.000 0.807 41 G N 1.394 110.202 108.800 0.012 0.000 2.198 41 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 41 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 41 G C -0.159 174.740 174.900 -0.001 0.000 1.025 41 G CA -0.084 45.018 45.100 0.004 0.000 0.769 41 G HN 0.604 nan 8.290 nan 0.000 0.507 42 Q N -1.394 118.405 119.800 -0.003 0.000 2.511 42 Q HA 0.713 5.053 4.340 0.000 0.000 0.289 42 Q C -0.036 175.954 176.000 -0.016 0.000 1.021 42 Q CA -0.546 55.253 55.803 -0.006 0.000 0.785 42 Q CB 1.843 30.582 28.738 0.002 0.000 1.472 42 Q HN 0.862 nan 8.270 nan 0.000 0.411 43 A N 1.581 124.388 122.820 -0.020 0.000 2.371 43 A HA 0.551 4.871 4.320 0.000 0.000 0.257 43 A C -2.253 175.318 177.584 -0.021 0.000 1.089 43 A CA -0.891 51.125 52.037 -0.035 0.000 0.794 43 A CB -0.420 18.560 19.000 -0.033 0.000 1.029 43 A HN 0.352 nan 8.150 nan 0.000 0.488 44 P HA 0.229 nan 4.420 nan 0.000 0.269 44 P C -0.372 176.978 177.300 0.084 0.000 1.217 44 P CA -0.009 63.095 63.100 0.007 0.000 0.783 44 P CB 0.392 32.018 31.700 -0.122 0.000 0.898 45 R N 1.890 122.494 120.500 0.173 0.000 2.575 45 R HA 0.430 4.770 4.340 0.000 0.000 0.293 45 R C -1.296 175.153 176.300 0.248 0.000 0.983 45 R CA -1.030 55.167 56.100 0.161 0.000 0.887 45 R CB 0.801 31.133 30.300 0.054 0.000 1.184 45 R HN 0.332 nan 8.270 nan 0.000 0.445 46 L N 5.745 127.088 121.223 0.200 0.000 2.418 46 L HA 0.177 4.517 4.340 0.000 0.000 0.274 46 L C -0.206 176.624 176.870 -0.067 0.000 1.135 46 L CA 0.579 55.403 54.840 -0.027 0.000 0.870 46 L CB 0.738 42.781 42.059 -0.027 0.000 1.154 46 L HN 0.856 nan 8.230 nan 0.000 0.462 47 L N 5.282 126.445 121.223 -0.101 0.000 2.445 47 L HA 0.337 4.677 4.340 0.000 0.000 0.207 47 L C -0.134 176.740 176.870 0.008 0.000 1.053 47 L CA 0.009 54.784 54.840 -0.108 0.000 0.841 47 L CB 0.268 42.216 42.059 -0.184 0.000 1.074 47 L HN 0.447 nan 8.230 nan 0.000 0.479 48 I N -0.489 120.125 120.570 0.073 0.000 2.656 48 I HA 0.292 4.462 4.170 0.000 0.000 0.292 48 I C -1.152 175.077 176.117 0.186 0.000 1.144 48 I CA -0.655 60.731 61.300 0.144 0.000 1.038 48 I CB 1.931 40.040 38.000 0.182 0.000 1.244 48 I HN -0.013 nan 8.210 nan 0.000 0.420 49 Y N 0.943 121.272 120.300 0.048 0.000 2.634 49 Y HA 0.766 5.316 4.550 0.000 0.000 0.340 49 Y C 0.851 176.820 175.900 0.115 0.000 1.058 49 Y CA -1.356 56.792 58.100 0.080 0.000 1.081 49 Y CB 1.020 39.511 38.460 0.052 0.000 1.295 49 Y HN 0.787 nan 8.280 nan 0.000 0.487 50 G N 0.492 109.407 108.800 0.191 0.000 2.321 50 G HA2 0.034 3.994 3.960 0.000 0.000 0.287 50 G HA3 0.034 3.994 3.960 0.000 0.000 0.287 50 G C 1.029 175.911 174.900 -0.030 0.000 1.018 50 G CA 1.590 46.698 45.100 0.013 0.000 0.855 50 G HN 2.312 nan 8.290 nan 0.000 0.507 51 A N -2.554 120.275 122.820 0.016 0.000 3.925 51 A HA -0.128 4.193 4.320 0.000 0.000 0.247 51 A C 2.121 179.796 177.584 0.151 0.000 0.630 51 A CA 3.175 55.290 52.037 0.130 0.000 1.174 51 A CB -1.759 17.393 19.000 0.254 0.000 1.222 51 A HN 2.482 nan 8.150 nan 0.000 0.676 52 S N -2.384 113.327 115.700 0.018 0.000 2.998 52 S HA 0.568 5.038 4.470 0.000 0.000 0.256 52 S C -0.002 174.532 174.600 -0.110 0.000 0.970 52 S CA 1.045 59.240 58.200 -0.008 0.000 1.238 52 S CB -0.166 63.043 63.200 0.014 0.000 1.170 52 S HN 1.625 nan 8.310 nan 0.000 0.663 53 S N 1.972 117.500 115.700 -0.287 0.000 2.508 53 S HA 0.626 5.096 4.470 0.000 0.000 0.284 53 S C -0.345 174.045 174.600 -0.350 0.000 1.192 53 S CA -0.619 57.298 58.200 -0.471 0.000 1.070 53 S CB 0.980 63.551 63.200 -1.050 0.000 1.004 53 S HN 0.580 nan 8.310 nan 0.000 0.493 54 R N 4.925 125.367 120.500 -0.097 0.000 2.360 54 R HA 0.476 4.817 4.340 0.000 0.000 0.318 54 R C -2.509 173.898 176.300 0.179 0.000 0.950 54 R CA -1.851 54.291 56.100 0.070 0.000 0.837 54 R CB 1.028 31.367 30.300 0.065 0.000 1.165 54 R HN 0.464 nan 8.270 nan 0.000 0.458 55 P HA 0.020 nan 4.420 nan 0.000 0.272 55 P C -0.533 176.832 177.300 0.109 0.000 1.223 55 P CA -0.255 62.968 63.100 0.205 0.000 0.784 55 P CB 1.083 32.861 31.700 0.132 0.000 0.923 56 S N -0.062 115.687 115.700 0.082 0.000 2.573 56 S HA 0.346 4.816 4.470 0.000 0.000 0.277 56 S C 1.278 175.908 174.600 0.049 0.000 1.346 56 S CA 0.377 58.614 58.200 0.060 0.000 1.034 56 S CB -0.292 62.936 63.200 0.047 0.000 0.879 56 S HN 1.049 nan 8.310 nan 0.000 0.528 57 G N 0.031 108.861 108.800 0.049 0.000 2.176 57 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 57 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 57 G C -0.062 174.868 174.900 0.051 0.000 0.979 57 G CA -0.010 45.116 45.100 0.044 0.000 0.641 57 G HN 1.281 nan 8.290 nan 0.000 0.530 58 V N 1.457 121.409 119.914 0.064 0.000 2.370 58 V HA 0.769 4.889 4.120 0.000 0.000 0.283 58 V C 1.009 177.202 176.094 0.164 0.000 1.023 58 V CA -0.537 61.808 62.300 0.075 0.000 0.857 58 V CB 1.248 33.090 31.823 0.032 0.000 0.985 58 V HN 1.227 nan 8.190 nan 0.000 0.443 59 A N 3.247 126.227 122.820 0.267 0.000 2.587 59 A HA 0.038 4.358 4.320 0.000 0.000 0.233 59 A C 1.006 178.734 177.584 0.239 0.000 1.049 59 A CA 0.315 52.509 52.037 0.261 0.000 0.754 59 A CB -0.162 19.015 19.000 0.295 0.000 0.977 59 A HN 0.979 nan 8.150 nan 0.000 0.509 60 D N 0.651 121.112 120.400 0.101 0.000 2.178 60 D HA -0.176 4.464 4.640 0.000 0.000 0.201 60 D C 1.944 178.239 176.300 -0.008 0.000 0.980 60 D CA 1.647 55.679 54.000 0.052 0.000 0.842 60 D CB -0.149 40.661 40.800 0.017 0.000 0.948 60 D HN 0.788 nan 8.370 nan 0.000 0.472 61 R N 0.329 120.768 120.500 -0.103 0.000 2.303 61 R HA -0.077 4.263 4.340 0.000 0.000 0.225 61 R C -0.201 175.862 176.300 -0.395 0.000 1.114 61 R CA 0.474 56.413 56.100 -0.268 0.000 1.007 61 R CB -0.653 29.425 30.300 -0.370 0.000 0.861 61 R HN 0.089 nan 8.270 nan 0.000 0.471 62 F N 1.353 121.262 119.950 -0.068 0.000 2.411 62 F HA 0.310 4.838 4.527 0.000 0.000 0.355 62 F C 0.386 176.128 175.800 -0.097 0.000 1.117 62 F CA -0.422 57.520 58.000 -0.096 0.000 1.139 62 F CB 1.699 40.668 39.000 -0.051 0.000 1.120 62 F HN -0.081 nan 8.300 nan 0.000 0.493 63 S N 2.374 118.077 115.700 0.005 0.000 2.536 63 S HA 0.877 5.347 4.470 0.000 0.000 0.287 63 S C -0.508 174.043 174.600 -0.081 0.000 1.101 63 S CA -0.503 57.678 58.200 -0.033 0.000 0.950 63 S CB 1.471 64.633 63.200 -0.064 0.000 1.056 63 S HN 0.880 nan 8.310 nan 0.000 0.481 64 G N 1.551 110.331 108.800 -0.032 0.000 2.542 64 G HA2 0.712 4.672 3.960 0.000 0.000 0.311 64 G HA3 0.712 4.672 3.960 0.000 0.000 0.311 64 G C -0.709 174.226 174.900 0.060 0.000 1.298 64 G CA -0.325 44.776 45.100 0.001 0.000 0.973 64 G HN 1.340 nan 8.290 nan 0.000 0.487 65 S N -0.284 115.489 115.700 0.121 0.000 2.727 65 S HA 0.955 5.425 4.470 0.000 0.000 0.278 65 S C 0.092 174.800 174.600 0.181 0.000 1.186 65 S CA 0.187 58.454 58.200 0.112 0.000 0.836 65 S CB 1.475 64.694 63.200 0.032 0.000 1.186 65 S HN 2.660 nan 8.310 nan 0.000 0.499 66 G N -0.172 108.656 108.800 0.048 0.000 2.498 66 G HA2 0.431 4.391 3.960 0.000 0.000 0.651 66 G HA3 0.431 4.391 3.960 0.000 0.000 0.651 66 G C -0.376 174.335 174.900 -0.315 0.000 1.284 66 G CA 0.257 45.266 45.100 -0.151 0.000 0.950 66 G HN 2.119 nan 8.290 nan 0.000 0.511 67 S N -2.381 112.798 115.700 -0.868 0.000 2.656 67 S HA 0.709 5.179 4.470 0.000 0.000 0.265 67 S C 1.315 175.493 174.600 -0.704 0.000 1.110 67 S CA 1.255 59.069 58.200 -0.643 0.000 0.821 67 S CB 0.683 63.770 63.200 -0.189 0.000 1.099 67 S HN 3.078 nan 8.310 nan 0.000 0.471 68 G N 1.501 110.172 108.800 -0.216 0.000 4.230 68 G HA2 -0.384 3.576 3.960 0.000 0.000 0.340 68 G HA3 -0.384 3.576 3.960 0.000 0.000 0.340 68 G C 0.958 175.873 174.900 0.025 0.000 1.315 68 G CA 2.037 47.091 45.100 -0.076 0.000 1.033 68 G HN 2.082 nan 8.290 nan 0.000 0.741 69 T N -2.803 111.676 114.554 -0.126 0.000 3.009 69 T HA 0.436 4.786 4.350 0.000 0.000 0.267 69 T C 0.055 174.742 174.700 -0.021 0.000 0.942 69 T CA 1.135 63.255 62.100 0.035 0.000 0.883 69 T CB 0.893 69.776 68.868 0.027 0.000 1.192 69 T HN 0.721 nan 8.240 nan 0.000 0.524 70 D N 0.381 120.583 120.400 -0.331 0.000 2.344 70 D HA 0.583 5.223 4.640 0.000 0.000 0.239 70 D C -1.305 174.687 176.300 -0.514 0.000 1.064 70 D CA -0.618 53.244 54.000 -0.230 0.000 0.829 70 D CB 0.728 41.442 40.800 -0.143 0.000 1.129 70 D HN 0.184 nan 8.370 nan 0.000 0.506 71 F N 1.285 121.313 119.950 0.130 0.000 2.588 71 F HA 0.612 5.139 4.527 0.000 0.000 0.314 71 F C 0.172 176.157 175.800 0.309 0.000 1.069 71 F CA -0.703 57.423 58.000 0.211 0.000 0.931 71 F CB 2.757 41.900 39.000 0.240 0.000 1.260 71 F HN 0.061 nan 8.300 nan 0.000 0.465 72 T N 2.709 117.525 114.554 0.437 0.000 2.952 72 T HA 0.506 4.857 4.350 0.000 0.000 0.305 72 T C -1.809 172.808 174.700 -0.138 0.000 1.064 72 T CA -0.489 61.719 62.100 0.179 0.000 1.008 72 T CB 1.918 70.814 68.868 0.046 0.000 1.078 72 T HN 0.430 nan 8.240 nan 0.000 0.459 73 L N 2.923 123.766 121.223 -0.634 0.000 2.296 73 L HA 0.746 5.086 4.340 0.000 0.000 0.286 73 L C -0.521 176.035 176.870 -0.523 0.000 1.023 73 L CA 0.237 54.512 54.840 -0.941 0.000 0.812 73 L CB 1.361 42.323 42.059 -1.829 0.000 1.223 73 L HN 0.663 nan 8.230 nan 0.000 0.421 74 T N 6.468 120.810 114.554 -0.354 0.000 2.824 74 T HA 0.603 4.953 4.350 0.000 0.000 0.282 74 T C -0.283 174.246 174.700 -0.286 0.000 0.993 74 T CA -0.132 61.805 62.100 -0.272 0.000 0.967 74 T CB 1.035 69.793 68.868 -0.184 0.000 0.960 74 T HN 0.436 nan 8.240 nan 0.000 0.441 75 I N 3.134 123.508 120.570 -0.327 0.000 2.428 75 I HA 0.167 4.337 4.170 0.000 0.000 0.279 75 I C 1.695 177.620 176.117 -0.320 0.000 1.040 75 I CA -0.568 60.478 61.300 -0.424 0.000 1.171 75 I CB 1.452 39.148 38.000 -0.506 0.000 1.312 75 I HN 0.784 nan 8.210 nan 0.000 0.470 76 S N 5.219 120.754 115.700 -0.275 0.000 2.372 76 S HA -0.212 4.258 4.470 0.000 0.000 0.227 76 S C 1.098 175.592 174.600 -0.177 0.000 1.044 76 S CA 1.064 59.148 58.200 -0.192 0.000 1.050 76 S CB -0.007 63.097 63.200 -0.160 0.000 0.901 76 S HN 0.729 nan 8.310 nan 0.000 0.447 77 R N -0.029 120.343 120.500 -0.214 0.000 2.510 77 R HA 0.493 4.833 4.340 0.000 0.000 0.294 77 R C -1.674 174.505 176.300 -0.203 0.000 1.056 77 R CA -0.625 55.377 56.100 -0.164 0.000 0.918 77 R CB 0.970 31.201 30.300 -0.115 0.000 1.187 77 R HN 0.317 nan 8.270 nan 0.000 0.437 78 L N 4.398 125.514 121.223 -0.179 0.000 2.361 78 L HA 0.236 4.576 4.340 0.000 0.000 0.278 78 L C 0.516 177.351 176.870 -0.058 0.000 1.113 78 L CA 0.043 54.751 54.840 -0.220 0.000 0.849 78 L CB 0.690 42.555 42.059 -0.323 0.000 1.155 78 L HN 0.493 nan 8.230 nan 0.000 0.452 79 E N 4.380 124.553 120.200 -0.044 0.000 2.254 79 E HA 0.250 4.600 4.350 0.000 0.000 0.261 79 E C -1.681 175.050 176.600 0.219 0.000 1.051 79 E CA -1.923 54.521 56.400 0.072 0.000 0.902 79 E CB 1.044 30.769 29.700 0.043 0.000 1.168 79 E HN 0.250 nan 8.360 nan 0.000 0.423 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.926 178.414 177.300 0.312 0.000 1.150 80 P CA 1.506 64.764 63.100 0.264 0.000 0.843 80 P CB 0.263 32.033 31.700 0.116 0.000 0.787 81 E N -1.216 119.113 120.200 0.215 0.000 2.489 81 E HA -0.064 4.286 4.350 0.000 0.000 0.193 81 E C 0.407 177.139 176.600 0.220 0.000 1.057 81 E CA 0.631 57.149 56.400 0.197 0.000 0.866 81 E CB -0.651 29.134 29.700 0.142 0.000 0.916 81 E HN 0.259 nan 8.360 nan 0.000 0.500 82 D N 0.472 120.988 120.400 0.194 0.000 2.348 82 D HA 0.030 4.670 4.640 0.000 0.000 0.211 82 D C -0.306 176.039 176.300 0.076 0.000 0.998 82 D CA 0.146 54.237 54.000 0.151 0.000 0.873 82 D CB -0.204 40.568 40.800 -0.046 0.000 0.925 82 D HN 0.151 nan 8.370 nan 0.000 0.524 83 F N 1.299 121.356 119.950 0.178 0.000 2.468 83 F HA 0.408 4.935 4.527 0.000 0.000 0.356 83 F C 0.923 176.798 175.800 0.126 0.000 1.167 83 F CA -0.312 57.786 58.000 0.162 0.000 1.135 83 F CB 0.371 39.424 39.000 0.090 0.000 1.197 83 F HN -0.161 nan 8.300 nan 0.000 0.569 84 A N 1.833 124.786 122.820 0.222 0.000 3.201 84 A HA 0.840 5.161 4.320 0.000 0.000 0.303 84 A C -1.480 176.055 177.584 -0.081 0.000 1.173 84 A CA -0.690 51.357 52.037 0.015 0.000 0.621 84 A CB 0.706 19.616 19.000 -0.151 0.000 1.468 84 A HN 0.132 nan 8.150 nan 0.000 0.632 85 V N 0.413 120.167 119.914 -0.267 0.000 2.435 85 V HA 0.527 4.647 4.120 0.000 0.000 0.290 85 V C -1.477 174.273 176.094 -0.573 0.000 1.030 85 V CA -0.202 61.920 62.300 -0.296 0.000 0.881 85 V CB 0.870 32.533 31.823 -0.266 0.000 0.983 85 V HN 0.617 nan 8.190 nan 0.000 0.445 86 Y N 3.670 123.888 120.300 -0.136 0.000 2.328 86 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 86 Y C -0.573 175.343 175.900 0.027 0.000 0.960 86 Y CA -0.615 57.523 58.100 0.064 0.000 1.134 86 Y CB 1.507 40.088 38.460 0.201 0.000 1.166 86 Y HN 0.534 nan 8.280 nan 0.000 0.464 87 Y N 2.193 122.766 120.300 0.455 0.000 2.352 87 Y HA 0.513 5.064 4.550 0.000 0.000 0.339 87 Y C 0.285 176.364 175.900 0.297 0.000 0.992 87 Y CA -1.435 56.879 58.100 0.356 0.000 1.100 87 Y CB 1.133 39.764 38.460 0.285 0.000 1.192 87 Y HN 0.702 nan 8.280 nan 0.000 0.458 88 c N 2.099 120.749 118.600 0.083 0.000 2.351 88 c HA 0.817 5.387 4.570 0.000 0.000 0.359 88 c C -0.486 173.535 174.090 -0.115 0.000 1.193 88 c CA -0.713 55.326 56.329 -0.482 0.000 2.270 88 c CB 1.199 43.005 42.510 -1.173 0.000 2.369 88 c HN 0.887 nan 8.230 nan 0.000 0.553 89 Q N 1.274 120.933 119.800 -0.234 0.000 2.309 89 Q HA 0.508 4.848 4.340 0.000 0.000 0.273 89 Q C -1.682 174.181 176.000 -0.228 0.000 1.040 89 Q CA -0.116 55.510 55.803 -0.295 0.000 0.834 89 Q CB 2.292 30.754 28.738 -0.461 0.000 1.345 89 Q HN 0.954 nan 8.270 nan 0.000 0.414 90 Q N 1.876 121.536 119.800 -0.233 0.000 2.309 90 Q HA 0.422 4.762 4.340 0.000 0.000 0.264 90 Q C -1.408 174.552 176.000 -0.065 0.000 1.008 90 Q CA -0.425 55.249 55.803 -0.216 0.000 0.853 90 Q CB 0.951 29.541 28.738 -0.245 0.000 1.314 90 Q HN 0.649 nan 8.270 nan 0.000 0.448 91 Y N -0.290 119.906 120.300 -0.174 0.000 2.685 91 Y HA 0.628 5.179 4.550 0.000 0.000 0.257 91 Y C 0.803 176.655 175.900 -0.079 0.000 1.053 91 Y CA -0.979 57.047 58.100 -0.123 0.000 1.106 91 Y CB 0.192 38.589 38.460 -0.105 0.000 1.193 91 Y HN 0.719 nan 8.280 nan 0.000 0.602 92 G N 0.722 109.394 108.800 -0.213 0.000 2.920 92 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 92 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 92 G C 0.152 175.013 174.900 -0.066 0.000 1.159 92 G CA 0.285 45.285 45.100 -0.167 0.000 0.784 92 G HN 0.538 nan 8.290 nan 0.000 0.535 93 Q N -2.450 117.329 119.800 -0.034 0.000 2.534 93 Q HA 0.461 4.801 4.340 0.000 0.000 0.290 93 Q C 0.311 176.314 176.000 0.005 0.000 0.991 93 Q CA -0.618 55.178 55.803 -0.012 0.000 0.783 93 Q CB 0.829 29.557 28.738 -0.018 0.000 1.470 93 Q HN -0.100 nan 8.270 nan 0.000 0.406 94 S N 0.158 115.862 115.700 0.007 0.000 2.380 94 S HA -0.119 4.351 4.470 0.000 0.000 0.229 94 S C 0.883 175.486 174.600 0.005 0.000 1.043 94 S CA 1.098 59.304 58.200 0.009 0.000 1.038 94 S CB -0.231 62.973 63.200 0.006 0.000 0.872 94 S HN 0.523 nan 8.310 nan 0.000 0.456 95 L N 2.853 124.075 121.223 -0.002 0.000 2.404 95 L HA 0.208 4.548 4.340 0.000 0.000 0.277 95 L C 0.245 177.105 176.870 -0.017 0.000 1.184 95 L CA -0.324 54.512 54.840 -0.005 0.000 1.013 95 L CB 0.201 42.257 42.059 -0.004 0.000 1.318 95 L HN 0.121 nan 8.230 nan 0.000 0.435 96 S N 2.904 118.590 115.700 -0.023 0.000 2.564 96 S HA 0.430 4.900 4.470 0.000 0.000 0.278 96 S C 0.095 174.640 174.600 -0.091 0.000 1.333 96 S CA -0.198 57.963 58.200 -0.065 0.000 1.048 96 S CB 0.728 63.876 63.200 -0.088 0.000 0.900 96 S HN 0.728 nan 8.310 nan 0.000 0.505 97 T N 1.774 116.237 114.554 -0.151 0.000 2.896 97 T HA 0.706 5.056 4.350 0.000 0.000 0.297 97 T C -0.983 173.588 174.700 -0.214 0.000 1.108 97 T CA -0.699 61.344 62.100 -0.095 0.000 1.004 97 T CB 0.810 69.664 68.868 -0.023 0.000 1.159 97 T HN 0.393 nan 8.240 nan 0.000 0.499 98 F N 0.287 120.217 119.950 -0.034 0.000 2.507 98 F HA 0.709 5.237 4.527 0.000 0.000 0.327 98 F C 1.258 177.066 175.800 0.014 0.000 1.068 98 F CA -0.365 57.618 58.000 -0.028 0.000 0.965 98 F CB 1.819 40.757 39.000 -0.103 0.000 1.192 98 F HN 1.031 nan 8.300 nan 0.000 0.476 99 G N 0.426 109.382 108.800 0.259 0.000 2.616 99 G HA2 0.195 4.155 3.960 0.000 0.000 0.268 99 G HA3 0.195 4.155 3.960 0.000 0.000 0.268 99 G C 0.187 175.264 174.900 0.294 0.000 1.213 99 G CA -0.408 44.811 45.100 0.199 0.000 0.926 99 G HN 0.749 nan 8.290 nan 0.000 0.523 100 Q N -0.497 119.441 119.800 0.229 0.000 2.369 100 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 100 Q C 1.232 177.424 176.000 0.321 0.000 0.963 100 Q CA 0.662 56.611 55.803 0.243 0.000 0.894 100 Q CB 0.083 28.913 28.738 0.153 0.000 0.965 100 Q HN 1.023 nan 8.270 nan 0.000 0.475 101 G N 0.270 109.219 108.800 0.249 0.000 2.719 101 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 101 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 101 G C -0.663 174.218 174.900 -0.032 0.000 1.201 101 G CA -0.641 44.404 45.100 -0.091 0.000 0.768 101 G HN 0.022 nan 8.290 nan 0.000 0.629 102 T N 1.986 116.531 114.554 -0.015 0.000 2.841 102 T HA 0.531 4.882 4.350 0.000 0.000 0.285 102 T C 0.229 174.986 174.700 0.096 0.000 0.991 102 T CA -0.581 61.571 62.100 0.087 0.000 0.966 102 T CB 1.591 70.563 68.868 0.174 0.000 0.962 102 T HN 0.730 nan 8.240 nan 0.000 0.438 103 K N 3.256 123.711 120.400 0.090 0.000 2.248 103 K HA 0.487 4.807 4.320 0.000 0.000 0.281 103 K C -0.845 175.868 176.600 0.189 0.000 1.054 103 K CA -0.507 55.853 56.287 0.122 0.000 0.903 103 K CB 0.589 33.152 32.500 0.106 0.000 1.077 103 K HN 0.320 nan 8.250 nan 0.000 0.474 104 V N 5.790 125.855 119.914 0.253 0.000 2.304 104 V HA 0.128 4.249 4.120 0.000 0.000 0.269 104 V C -0.267 176.058 176.094 0.386 0.000 1.036 104 V CA -0.586 61.869 62.300 0.258 0.000 0.840 104 V CB 0.470 32.409 31.823 0.194 0.000 1.036 104 V HN 0.885 nan 8.190 nan 0.000 0.466 105 E N 4.141 124.574 120.200 0.388 0.000 2.227 105 E HA 0.649 4.999 4.350 0.000 0.000 0.268 105 E C -0.846 175.997 176.600 0.404 0.000 0.990 105 E CA -0.918 55.731 56.400 0.414 0.000 0.856 105 E CB 1.790 31.704 29.700 0.357 0.000 1.159 105 E HN 0.233 nan 8.360 nan 0.000 0.401 106 V N 2.190 122.112 119.914 0.013 0.000 2.521 106 V HA 0.041 4.161 4.120 0.000 0.000 0.286 106 V C 0.347 176.347 176.094 -0.158 0.000 1.034 106 V CA -0.124 61.949 62.300 -0.378 0.000 1.045 106 V CB 0.371 31.733 31.823 -0.768 0.000 0.974 106 V HN 0.648 nan 8.190 nan 0.000 0.480 107 K N 6.146 126.509 120.400 -0.061 0.000 2.258 107 K HA 0.557 4.877 4.320 0.000 0.000 0.284 107 K C 0.006 176.456 176.600 -0.251 0.000 1.051 107 K CA -0.612 55.648 56.287 -0.044 0.000 0.923 107 K CB 0.615 33.174 32.500 0.099 0.000 1.046 107 K HN 0.867 nan 8.250 nan 0.000 0.474 108 R N 0.540 120.728 120.500 -0.520 0.000 2.846 108 R HA 0.352 4.692 4.340 0.000 0.000 0.263 108 R C -0.901 175.271 176.300 -0.212 0.000 1.080 108 R CA -0.883 54.977 56.100 -0.400 0.000 0.961 108 R CB -0.080 29.910 30.300 -0.515 0.000 1.231 108 R HN 0.520 nan 8.270 nan 0.000 0.465 109 T N -1.003 113.497 114.554 -0.090 0.000 2.900 109 T HA 0.264 4.614 4.350 0.000 0.000 0.307 109 T C 0.607 175.404 174.700 0.162 0.000 1.065 109 T CA -0.789 61.337 62.100 0.043 0.000 1.105 109 T CB 0.645 69.529 68.868 0.026 0.000 0.979 109 T HN 0.344 nan 8.240 nan 0.000 0.544 110 V N 1.763 121.816 119.914 0.232 0.000 2.788 110 V HA 0.422 4.543 4.120 0.000 0.000 0.307 110 V C 0.761 177.005 176.094 0.250 0.000 1.069 110 V CA 0.325 62.814 62.300 0.316 0.000 1.173 110 V CB 0.227 32.187 31.823 0.229 0.000 0.925 110 V HN 1.266 nan 8.190 nan 0.000 0.492 111 A N 4.438 127.439 122.820 0.302 0.000 2.499 111 A HA 0.774 5.094 4.320 0.000 0.000 0.280 111 A C -0.011 177.652 177.584 0.131 0.000 1.135 111 A CA -0.101 52.048 52.037 0.187 0.000 0.744 111 A CB 0.898 19.995 19.000 0.163 0.000 1.213 111 A HN 1.362 nan 8.150 nan 0.000 0.434 112 A N 4.529 127.399 122.820 0.082 0.000 2.498 112 A HA 0.609 4.929 4.320 0.000 0.000 0.239 112 A C -2.010 175.543 177.584 -0.052 0.000 1.068 112 A CA -0.737 51.291 52.037 -0.015 0.000 0.766 112 A CB -0.341 18.675 19.000 0.027 0.000 1.003 112 A HN 0.595 nan 8.150 nan 0.000 0.497 113 P HA 0.203 nan 4.420 nan 0.000 0.281 113 P C -0.364 176.900 177.300 -0.060 0.000 1.249 113 P CA -0.291 62.784 63.100 -0.042 0.000 0.810 113 P CB 1.326 32.900 31.700 -0.210 0.000 1.008 114 S N 0.911 116.613 115.700 0.004 0.000 2.499 114 S HA 0.379 4.850 4.470 0.000 0.000 0.279 114 S C -0.395 174.054 174.600 -0.250 0.000 1.219 114 S CA -0.572 57.557 58.200 -0.118 0.000 1.062 114 S CB -0.043 63.205 63.200 0.079 0.000 0.978 114 S HN 0.203 nan 8.310 nan 0.000 0.489 115 V N 6.003 125.598 119.914 -0.531 0.000 2.513 115 V HA 0.652 4.772 4.120 0.000 0.000 0.299 115 V C -0.976 174.610 176.094 -0.846 0.000 1.035 115 V CA -0.528 61.488 62.300 -0.473 0.000 0.889 115 V CB 0.944 32.583 31.823 -0.307 0.000 0.988 115 V HN 0.844 nan 8.190 nan 0.000 0.440 116 F N 4.013 123.894 119.950 -0.114 0.000 2.588 116 F HA 0.677 5.204 4.527 0.000 0.000 0.310 116 F C -0.322 175.266 175.800 -0.353 0.000 1.082 116 F CA -0.588 57.257 58.000 -0.258 0.000 0.929 116 F CB 2.000 40.824 39.000 -0.293 0.000 1.254 116 F HN 0.301 nan 8.300 nan 0.000 0.455 117 I N 2.360 122.754 120.570 -0.294 0.000 2.608 117 I HA 0.585 4.755 4.170 0.000 0.000 0.295 117 I C -1.766 174.081 176.117 -0.450 0.000 1.049 117 I CA -0.732 60.463 61.300 -0.175 0.000 1.063 117 I CB 1.616 39.686 38.000 0.116 0.000 1.248 117 I HN 0.471 nan 8.210 nan 0.000 0.424 118 F N 7.082 127.116 119.950 0.140 0.000 2.507 118 F HA 0.545 5.072 4.527 0.000 0.000 0.328 118 F C -2.328 173.356 175.800 -0.193 0.000 1.136 118 F CA -2.152 55.824 58.000 -0.040 0.000 0.930 118 F CB 1.309 40.305 39.000 -0.006 0.000 1.166 118 F HN 0.228 nan 8.300 nan 0.000 0.436 119 P HA 0.180 nan 4.420 nan 0.000 0.274 119 P C -2.451 174.697 177.300 -0.254 0.000 1.246 119 P CA -1.095 61.596 63.100 -0.683 0.000 0.795 119 P CB 0.053 31.136 31.700 -1.028 0.000 1.006 120 P HA 0.032 nan 4.420 nan 0.000 0.272 120 P C -0.414 176.778 177.300 -0.180 0.000 1.230 120 P CA -0.010 62.934 63.100 -0.260 0.000 0.788 120 P CB 0.373 31.789 31.700 -0.473 0.000 0.949 121 S N 0.227 115.847 115.700 -0.135 0.000 2.584 121 S HA 0.142 4.612 4.470 0.000 0.000 0.273 121 S C 0.817 175.370 174.600 -0.078 0.000 1.311 121 S CA -0.448 57.697 58.200 -0.090 0.000 1.034 121 S CB 0.482 63.636 63.200 -0.078 0.000 0.939 121 S HN 0.299 nan 8.310 nan 0.000 0.513 122 D N 1.247 121.620 120.400 -0.045 0.000 2.149 122 D HA -0.142 4.498 4.640 0.000 0.000 0.198 122 D C 1.699 177.980 176.300 -0.031 0.000 0.990 122 D CA 1.605 55.591 54.000 -0.024 0.000 0.839 122 D CB -0.352 40.444 40.800 -0.005 0.000 0.948 122 D HN 0.904 nan 8.370 nan 0.000 0.460 123 E N 0.670 120.848 120.200 -0.036 0.000 2.033 123 E HA -0.286 4.064 4.350 0.000 0.000 0.199 123 E C 2.037 178.611 176.600 -0.043 0.000 1.011 123 E CA 1.422 57.801 56.400 -0.035 0.000 0.815 123 E CB -0.057 29.620 29.700 -0.038 0.000 0.755 123 E HN 0.262 nan 8.360 nan 0.000 0.451 124 Q N -0.248 119.516 119.800 -0.060 0.000 2.170 124 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 124 Q C 2.240 178.200 176.000 -0.067 0.000 0.976 124 Q CA 0.903 56.666 55.803 -0.068 0.000 0.858 124 Q CB 0.031 28.715 28.738 -0.090 0.000 0.907 124 Q HN 0.322 nan 8.270 nan 0.000 0.433 125 L N 1.236 122.417 121.223 -0.071 0.000 2.042 125 L HA -0.198 4.142 4.340 0.000 0.000 0.210 125 L C 2.130 178.987 176.870 -0.022 0.000 1.076 125 L CA 1.866 56.675 54.840 -0.052 0.000 0.749 125 L CB -0.975 41.068 42.059 -0.027 0.000 0.893 125 L HN 0.277 nan 8.230 nan 0.000 0.432 126 K N -0.964 119.426 120.400 -0.018 0.000 2.286 126 K HA -0.179 4.141 4.320 0.000 0.000 0.203 126 K C 2.173 178.765 176.600 -0.012 0.000 1.045 126 K CA 1.436 57.717 56.287 -0.010 0.000 0.935 126 K CB -0.192 32.301 32.500 -0.011 0.000 0.737 126 K HN 0.169 nan 8.250 nan 0.000 0.460 127 S N -0.720 114.967 115.700 -0.021 0.000 2.496 127 S HA 0.026 4.496 4.470 0.000 0.000 0.224 127 S C 1.258 175.848 174.600 -0.017 0.000 0.996 127 S CA 0.950 59.137 58.200 -0.021 0.000 0.927 127 S CB 0.016 63.199 63.200 -0.029 0.000 0.774 127 S HN 0.545 nan 8.310 nan 0.000 0.524 128 G N -0.208 108.583 108.800 -0.016 0.000 2.159 128 G HA2 -0.158 3.802 3.960 0.000 0.000 0.227 128 G HA3 -0.158 3.802 3.960 0.000 0.000 0.227 128 G C 0.135 175.026 174.900 -0.014 0.000 0.986 128 G CA 0.202 45.297 45.100 -0.007 0.000 0.651 128 G HN 0.616 nan 8.290 nan 0.000 0.523 129 T N -0.183 114.349 114.554 -0.036 0.000 2.906 129 T HA 0.824 5.174 4.350 0.000 0.000 0.295 129 T C -0.460 174.175 174.700 -0.109 0.000 1.075 129 T CA 0.279 62.347 62.100 -0.053 0.000 1.005 129 T CB 2.133 70.971 68.868 -0.050 0.000 1.136 129 T HN 1.570 nan 8.240 nan 0.000 0.498 130 A N 1.479 124.211 122.820 -0.148 0.000 2.385 130 A HA 0.711 5.031 4.320 0.000 0.000 0.290 130 A C -0.471 176.967 177.584 -0.244 0.000 1.094 130 A CA -0.665 51.193 52.037 -0.298 0.000 0.729 130 A CB 1.148 19.822 19.000 -0.543 0.000 1.194 130 A HN 0.608 nan 8.150 nan 0.000 0.442 131 S N 1.110 116.678 115.700 -0.219 0.000 2.433 131 S HA 0.547 5.018 4.470 0.000 0.000 0.310 131 S C -0.292 174.222 174.600 -0.145 0.000 1.097 131 S CA -0.449 57.659 58.200 -0.153 0.000 1.103 131 S CB 1.306 64.448 63.200 -0.097 0.000 0.992 131 S HN 0.617 nan 8.310 nan 0.000 0.469 132 V N 4.476 124.309 119.914 -0.134 0.000 2.347 132 V HA 0.431 4.551 4.120 0.000 0.000 0.280 132 V C -0.213 175.967 176.094 0.143 0.000 1.021 132 V CA -0.632 61.665 62.300 -0.005 0.000 0.847 132 V CB 1.366 33.161 31.823 -0.047 0.000 0.990 132 V HN 0.650 nan 8.190 nan 0.000 0.444 133 V N 4.100 124.231 119.914 0.360 0.000 2.483 133 V HA 0.465 4.586 4.120 0.000 0.000 0.295 133 V C -0.119 176.369 176.094 0.657 0.000 1.035 133 V CA -0.469 62.126 62.300 0.492 0.000 0.896 133 V CB 1.811 33.849 31.823 0.360 0.000 0.986 133 V HN 0.992 nan 8.190 nan 0.000 0.447 134 c N 6.803 125.766 118.600 0.605 0.000 2.408 134 c HA 0.829 5.399 4.570 0.000 0.000 0.321 134 c C -0.777 173.486 174.090 0.287 0.000 1.245 134 c CA -0.590 55.930 56.329 0.317 0.000 1.523 134 c CB 0.581 43.065 42.510 -0.043 0.000 2.178 134 c HN 0.863 nan 8.230 nan 0.000 0.488 135 L N 6.448 127.838 121.223 0.278 0.000 2.362 135 L HA 0.821 5.161 4.340 0.000 0.000 0.275 135 L C -1.468 175.554 176.870 0.253 0.000 0.998 135 L CA -0.224 54.807 54.840 0.317 0.000 0.820 135 L CB 1.555 43.892 42.059 0.462 0.000 1.270 135 L HN 0.595 nan 8.230 nan 0.000 0.415 136 L N 4.753 126.112 121.223 0.228 0.000 2.294 136 L HA 0.500 4.840 4.340 0.000 0.000 0.283 136 L C -0.406 176.691 176.870 0.378 0.000 1.015 136 L CA -0.090 54.858 54.840 0.180 0.000 0.831 136 L CB 1.070 43.115 42.059 -0.023 0.000 1.217 136 L HN 0.683 nan 8.230 nan 0.000 0.420 137 N N 2.976 121.887 118.700 0.353 0.000 2.426 137 N HA 0.278 5.018 4.740 0.000 0.000 0.275 137 N C -0.485 175.201 175.510 0.293 0.000 1.019 137 N CA -0.232 53.018 53.050 0.333 0.000 0.941 137 N CB 0.404 39.112 38.487 0.369 0.000 1.123 137 N HN 0.541 nan 8.380 nan 0.000 0.486 138 N N 2.260 121.074 118.700 0.189 0.000 2.607 138 N HA -0.247 4.494 4.740 0.000 0.000 0.285 138 N C -1.257 174.323 175.510 0.117 0.000 1.151 138 N CA 0.460 53.549 53.050 0.064 0.000 0.749 138 N CB -1.193 37.323 38.487 0.049 0.000 0.923 138 N HN 0.406 nan 8.380 nan 0.000 0.552 139 F N -0.449 119.533 119.950 0.052 0.000 2.594 139 F HA 0.851 5.378 4.527 0.000 0.000 0.335 139 F C -0.484 175.441 175.800 0.209 0.000 1.058 139 F CA -1.384 56.608 58.000 -0.013 0.000 0.981 139 F CB 1.167 39.988 39.000 -0.297 0.000 1.289 139 F HN 0.092 nan 8.300 nan 0.000 0.490 140 Y N 1.637 122.117 120.300 0.300 0.000 2.474 140 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 140 Y C -2.916 173.288 175.900 0.507 0.000 1.160 140 Y CA -2.095 56.225 58.100 0.367 0.000 1.056 140 Y CB 2.274 40.836 38.460 0.171 0.000 1.330 140 Y HN 0.557 nan 8.280 nan 0.000 0.447 141 P HA 0.100 nan 4.420 nan 0.000 0.275 141 P C 0.060 177.341 177.300 -0.031 0.000 1.270 141 P CA 0.058 62.660 63.100 -0.829 0.000 0.791 141 P CB 1.033 32.396 31.700 -0.560 0.000 1.089 142 R N -0.371 120.010 120.500 -0.199 0.000 2.148 142 R HA -0.067 4.274 4.340 0.000 0.000 0.223 142 R C 0.166 176.547 176.300 0.135 0.000 1.088 142 R CA 0.737 56.761 56.100 -0.127 0.000 0.985 142 R CB -0.267 29.596 30.300 -0.729 0.000 0.880 142 R HN 0.447 nan 8.270 nan 0.000 0.451 143 E N 0.394 120.598 120.200 0.006 0.000 2.465 143 E HA 0.180 4.531 4.350 0.000 0.000 0.260 143 E C -0.999 175.626 176.600 0.042 0.000 0.980 143 E CA 0.780 57.172 56.400 -0.015 0.000 0.927 143 E CB 1.250 30.890 29.700 -0.100 0.000 0.934 143 E HN 0.385 nan 8.360 nan 0.000 0.459 144 A N 2.978 125.803 122.820 0.008 0.000 2.555 144 A HA 0.543 4.863 4.320 0.000 0.000 0.297 144 A C -1.267 176.277 177.584 -0.068 0.000 1.060 144 A CA -0.923 51.080 52.037 -0.056 0.000 0.710 144 A CB 1.269 20.139 19.000 -0.218 0.000 1.282 144 A HN 0.319 nan 8.150 nan 0.000 0.399 145 K N 1.363 121.712 120.400 -0.085 0.000 2.265 145 K HA 0.675 4.995 4.320 0.000 0.000 0.267 145 K C -1.517 175.024 176.600 -0.099 0.000 0.994 145 K CA -0.250 55.994 56.287 -0.071 0.000 0.860 145 K CB 1.415 33.877 32.500 -0.063 0.000 1.099 145 K HN 0.559 nan 8.250 nan 0.000 0.448 146 V N 5.286 125.150 119.914 -0.083 0.000 2.483 146 V HA 0.414 4.534 4.120 0.000 0.000 0.297 146 V C -0.756 175.267 176.094 -0.118 0.000 1.027 146 V CA -0.754 61.464 62.300 -0.137 0.000 0.855 146 V CB 1.455 33.206 31.823 -0.121 0.000 0.995 146 V HN 0.763 nan 8.190 nan 0.000 0.424 147 Q N 2.953 122.645 119.800 -0.181 0.000 2.353 147 Q HA 0.500 4.841 4.340 0.000 0.000 0.268 147 Q C -1.571 174.318 176.000 -0.186 0.000 1.045 147 Q CA -0.509 55.234 55.803 -0.099 0.000 0.811 147 Q CB 2.875 31.580 28.738 -0.055 0.000 1.305 147 Q HN 0.707 nan 8.270 nan 0.000 0.447 148 W N 1.735 123.036 121.300 0.001 0.000 2.496 148 W HA 0.450 5.111 4.660 0.000 0.000 0.327 148 W C -0.196 176.300 176.519 -0.039 0.000 1.086 148 W CA -0.395 56.953 57.345 0.005 0.000 1.222 148 W CB 1.270 30.753 29.460 0.039 0.000 1.304 148 W HN 0.218 nan 8.180 nan 0.000 0.547 149 K N 2.511 123.018 120.400 0.178 0.000 2.578 149 K HA 0.454 4.774 4.320 0.000 0.000 0.250 149 K C -1.461 175.093 176.600 -0.077 0.000 0.955 149 K CA -0.832 55.465 56.287 0.017 0.000 0.825 149 K CB 2.091 34.566 32.500 -0.042 0.000 1.151 149 K HN 0.138 nan 8.250 nan 0.000 0.432 150 V N 3.438 123.227 119.914 -0.208 0.000 2.328 150 V HA 0.114 4.234 4.120 0.000 0.000 0.278 150 V C -0.178 175.642 176.094 -0.457 0.000 1.021 150 V CA -0.559 61.440 62.300 -0.503 0.000 0.838 150 V CB 0.944 32.387 31.823 -0.633 0.000 0.999 150 V HN 0.851 nan 8.190 nan 0.000 0.447 151 D N 4.343 124.510 120.400 -0.389 0.000 2.705 151 D HA -0.200 4.440 4.640 0.000 0.000 0.240 151 D C 0.776 176.968 176.300 -0.179 0.000 1.137 151 D CA 1.069 54.919 54.000 -0.250 0.000 0.677 151 D CB -1.035 39.627 40.800 -0.231 0.000 1.049 151 D HN 0.957 nan 8.370 nan 0.000 0.427 152 N N -2.534 116.074 118.700 -0.153 0.000 2.732 152 N HA -0.250 4.490 4.740 0.000 0.000 0.250 152 N C -0.065 175.386 175.510 -0.100 0.000 1.097 152 N CA 1.393 54.379 53.050 -0.106 0.000 0.812 152 N CB -0.818 37.620 38.487 -0.082 0.000 1.148 152 N HN 0.608 nan 8.380 nan 0.000 0.572 153 A N 0.313 123.053 122.820 -0.134 0.000 2.252 153 A HA 0.531 4.851 4.320 0.000 0.000 0.309 153 A C 0.318 177.853 177.584 -0.082 0.000 1.285 153 A CA -0.521 51.447 52.037 -0.115 0.000 0.900 153 A CB 0.526 19.428 19.000 -0.164 0.000 1.157 153 A HN 0.326 nan 8.150 nan 0.000 0.536 154 L N 2.939 124.136 121.223 -0.043 0.000 2.534 154 L HA 0.041 4.381 4.340 0.000 0.000 0.271 154 L C 0.009 176.886 176.870 0.012 0.000 1.178 154 L CA -0.058 54.779 54.840 -0.005 0.000 0.907 154 L CB 0.450 42.507 42.059 -0.003 0.000 1.164 154 L HN 0.682 nan 8.230 nan 0.000 0.482 155 Q N 3.158 122.994 119.800 0.060 0.000 2.259 155 Q HA 0.376 4.716 4.340 0.000 0.000 0.246 155 Q C -0.691 175.357 176.000 0.079 0.000 0.920 155 Q CA -0.089 55.755 55.803 0.068 0.000 0.895 155 Q CB 1.895 30.702 28.738 0.115 0.000 1.220 155 Q HN 0.614 nan 8.270 nan 0.000 0.439 156 S N -0.957 114.775 115.700 0.052 0.000 2.546 156 S HA 0.530 5.001 4.470 0.000 0.000 0.272 156 S C 0.285 174.908 174.600 0.039 0.000 1.140 156 S CA 0.329 58.560 58.200 0.052 0.000 0.920 156 S CB 1.021 64.243 63.200 0.037 0.000 1.083 156 S HN 0.853 nan 8.310 nan 0.000 0.476 157 G N 3.584 112.410 108.800 0.045 0.000 2.175 157 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 157 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 157 G C 0.229 175.142 174.900 0.021 0.000 0.979 157 G CA 0.816 45.936 45.100 0.033 0.000 0.663 157 G HN 1.104 nan 8.290 nan 0.000 0.533 158 N N -0.282 118.425 118.700 0.011 0.000 2.338 158 N HA 0.338 5.078 4.740 0.000 0.000 0.251 158 N C 0.169 175.644 175.510 -0.059 0.000 1.199 158 N CA 0.636 53.675 53.050 -0.018 0.000 0.879 158 N CB 0.258 38.733 38.487 -0.021 0.000 1.159 158 N HN 0.957 nan 8.380 nan 0.000 0.514 159 S N -0.992 114.696 115.700 -0.020 0.000 2.588 159 S HA 0.593 5.064 4.470 0.000 0.000 0.275 159 S C -1.136 173.499 174.600 0.059 0.000 1.130 159 S CA -0.725 57.461 58.200 -0.022 0.000 0.855 159 S CB 2.407 65.596 63.200 -0.018 0.000 1.116 159 S HN 0.135 nan 8.310 nan 0.000 0.472 160 Q N 0.378 120.226 119.800 0.081 0.000 2.375 160 Q HA 0.527 4.867 4.340 0.000 0.000 0.271 160 Q C -1.281 174.800 176.000 0.135 0.000 1.074 160 Q CA -0.672 55.187 55.803 0.093 0.000 0.808 160 Q CB 2.609 31.384 28.738 0.062 0.000 1.327 160 Q HN 0.728 nan 8.270 nan 0.000 0.441 161 E N 0.711 120.985 120.200 0.124 0.000 2.195 161 E HA 0.548 4.898 4.350 0.000 0.000 0.271 161 E C -1.256 175.412 176.600 0.113 0.000 0.923 161 E CA -0.532 55.949 56.400 0.136 0.000 0.790 161 E CB 2.251 32.029 29.700 0.129 0.000 1.155 161 E HN 0.305 nan 8.360 nan 0.000 0.402 162 S N 1.768 117.543 115.700 0.125 0.000 2.571 162 S HA 0.500 4.970 4.470 0.000 0.000 0.284 162 S C -1.205 173.474 174.600 0.132 0.000 1.128 162 S CA -0.611 57.655 58.200 0.109 0.000 0.970 162 S CB 1.096 64.353 63.200 0.094 0.000 1.039 162 S HN 0.235 nan 8.310 nan 0.000 0.485 163 V N 3.837 123.825 119.914 0.124 0.000 2.680 163 V HA 0.621 4.741 4.120 0.000 0.000 0.309 163 V C 0.623 176.800 176.094 0.138 0.000 1.052 163 V CA -0.827 61.563 62.300 0.150 0.000 0.908 163 V CB 1.936 33.843 31.823 0.140 0.000 1.001 163 V HN 0.997 nan 8.190 nan 0.000 0.431 164 T N 0.360 115.005 114.554 0.152 0.000 2.874 164 T HA 0.449 4.799 4.350 0.000 0.000 0.281 164 T C -0.098 174.704 174.700 0.171 0.000 0.994 164 T CA -0.746 61.426 62.100 0.120 0.000 1.015 164 T CB 1.018 69.929 68.868 0.070 0.000 1.028 164 T HN 0.585 nan 8.240 nan 0.000 0.523 165 E N 0.894 121.157 120.200 0.104 0.000 2.390 165 E HA 0.063 4.414 4.350 0.000 0.000 0.261 165 E C 0.209 176.785 176.600 -0.039 0.000 1.076 165 E CA -0.253 56.211 56.400 0.107 0.000 0.905 165 E CB 0.561 30.294 29.700 0.056 0.000 0.984 165 E HN 0.723 nan 8.360 nan 0.000 0.427 166 Q N 1.605 121.300 119.800 -0.175 0.000 2.286 166 Q HA -0.101 4.239 4.340 0.000 0.000 0.290 166 Q C -0.526 175.279 176.000 -0.325 0.000 1.049 166 Q CA 0.139 55.569 55.803 -0.621 0.000 0.923 166 Q CB 0.395 28.789 28.738 -0.573 0.000 1.183 166 Q HN 0.328 nan 8.270 nan 0.000 0.383 167 D N 1.361 121.560 120.400 -0.335 0.000 2.493 167 D HA -0.071 4.569 4.640 0.000 0.000 0.240 167 D C 0.853 177.047 176.300 -0.176 0.000 1.142 167 D CA 0.740 54.619 54.000 -0.202 0.000 0.872 167 D CB 0.855 41.546 40.800 -0.181 0.000 1.173 167 D HN 0.584 nan 8.370 nan 0.000 0.467 168 S N 2.973 118.603 115.700 -0.116 0.000 2.447 168 S HA -0.123 4.347 4.470 0.000 0.000 0.233 168 S C 1.333 175.870 174.600 -0.104 0.000 1.006 168 S CA 0.696 58.838 58.200 -0.097 0.000 0.957 168 S CB 0.011 63.180 63.200 -0.051 0.000 0.773 168 S HN 0.507 nan 8.310 nan 0.000 0.507 169 K N 1.242 121.581 120.400 -0.101 0.000 2.172 169 K HA 0.071 4.391 4.320 0.000 0.000 0.203 169 K C 1.181 177.713 176.600 -0.115 0.000 1.040 169 K CA 1.121 57.353 56.287 -0.092 0.000 0.974 169 K CB -0.094 32.367 32.500 -0.065 0.000 0.857 169 K HN 0.533 nan 8.250 nan 0.000 0.464 170 D N -0.645 119.679 120.400 -0.126 0.000 2.369 170 D HA 0.058 4.698 4.640 0.000 0.000 0.211 170 D C -0.322 175.858 176.300 -0.200 0.000 1.077 170 D CA -0.101 53.817 54.000 -0.137 0.000 0.842 170 D CB 0.511 41.253 40.800 -0.097 0.000 0.947 170 D HN -0.118 nan 8.370 nan 0.000 0.509 171 S N -0.641 114.912 115.700 -0.245 0.000 3.581 171 S HA -0.188 4.282 4.470 0.000 0.000 0.354 171 S C 0.506 174.892 174.600 -0.357 0.000 1.059 171 S CA 1.030 59.030 58.200 -0.334 0.000 1.060 171 S CB -2.595 60.371 63.200 -0.391 0.000 0.908 171 S HN 0.833 nan 8.310 nan 0.000 0.475 172 T N -1.797 112.564 114.554 -0.321 0.000 2.937 172 T HA 0.781 5.131 4.350 0.000 0.000 0.283 172 T C -0.447 173.910 174.700 -0.572 0.000 1.012 172 T CA -0.704 61.219 62.100 -0.296 0.000 0.997 172 T CB 1.103 69.879 68.868 -0.152 0.000 1.136 172 T HN 0.134 nan 8.240 nan 0.000 0.551 173 Y N -0.649 119.409 120.300 -0.403 0.000 2.509 173 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 173 Y C 0.352 175.816 175.900 -0.726 0.000 1.038 173 Y CA -0.815 56.946 58.100 -0.564 0.000 1.089 173 Y CB 2.669 40.684 38.460 -0.742 0.000 1.241 173 Y HN 0.759 nan 8.280 nan 0.000 0.468 174 S N 2.441 118.066 115.700 -0.125 0.000 2.541 174 S HA 0.702 5.172 4.470 0.000 0.000 0.280 174 S C -1.657 173.120 174.600 0.295 0.000 1.112 174 S CA -0.732 57.550 58.200 0.137 0.000 0.925 174 S CB 1.587 64.858 63.200 0.118 0.000 1.067 174 S HN 0.588 nan 8.310 nan 0.000 0.479 175 L N 2.543 124.045 121.223 0.464 0.000 2.388 175 L HA 0.845 5.186 4.340 0.000 0.000 0.264 175 L C -0.954 176.072 176.870 0.260 0.000 0.998 175 L CA -0.343 54.706 54.840 0.348 0.000 0.817 175 L CB 2.043 44.346 42.059 0.406 0.000 1.338 175 L HN 0.775 nan 8.230 nan 0.000 0.414 176 S N 1.547 117.376 115.700 0.215 0.000 2.532 176 S HA 0.650 5.120 4.470 0.000 0.000 0.299 176 S C -0.843 173.892 174.600 0.224 0.000 1.105 176 S CA -0.600 57.730 58.200 0.218 0.000 1.018 176 S CB 1.757 65.069 63.200 0.187 0.000 1.021 176 S HN 0.633 nan 8.310 nan 0.000 0.483 177 S N 2.109 117.984 115.700 0.292 0.000 2.552 177 S HA 0.665 5.135 4.470 0.000 0.000 0.314 177 S C -0.858 174.039 174.600 0.495 0.000 1.099 177 S CA -0.412 58.020 58.200 0.386 0.000 1.070 177 S CB 0.894 64.366 63.200 0.453 0.000 0.998 177 S HN 0.801 nan 8.310 nan 0.000 0.474 178 T N 5.470 120.198 114.554 0.290 0.000 2.770 178 T HA 0.428 4.778 4.350 0.000 0.000 0.283 178 T C -0.716 173.920 174.700 -0.108 0.000 0.988 178 T CA -0.418 61.760 62.100 0.129 0.000 0.957 178 T CB 0.983 69.894 68.868 0.071 0.000 0.930 178 T HN 0.567 nan 8.240 nan 0.000 0.443 179 L N 4.181 125.134 121.223 -0.450 0.000 2.264 179 L HA 0.561 4.901 4.340 0.000 0.000 0.289 179 L C -0.237 176.441 176.870 -0.320 0.000 1.044 179 L CA 0.258 54.704 54.840 -0.657 0.000 0.807 179 L CB 0.878 42.094 42.059 -1.404 0.000 1.192 179 L HN 0.589 nan 8.230 nan 0.000 0.425 180 T N 6.218 120.658 114.554 -0.189 0.000 2.807 180 T HA 0.776 5.127 4.350 0.000 0.000 0.279 180 T C -0.786 173.880 174.700 -0.057 0.000 0.993 180 T CA -0.350 61.684 62.100 -0.109 0.000 0.970 180 T CB 1.190 70.016 68.868 -0.071 0.000 0.950 180 T HN 0.343 nan 8.240 nan 0.000 0.441 181 L N 1.431 122.637 121.223 -0.028 0.000 2.409 181 L HA 0.682 5.022 4.340 0.000 0.000 0.255 181 L C 0.461 177.349 176.870 0.031 0.000 1.027 181 L CA -1.088 53.774 54.840 0.037 0.000 0.834 181 L CB 1.411 43.552 42.059 0.136 0.000 1.426 181 L HN 0.697 nan 8.230 nan 0.000 0.411 182 S N -0.678 115.055 115.700 0.054 0.000 2.593 182 S HA 0.240 4.711 4.470 0.000 0.000 0.269 182 S C 0.945 175.591 174.600 0.077 0.000 1.334 182 S CA -0.129 58.097 58.200 0.043 0.000 1.015 182 S CB 0.847 64.071 63.200 0.040 0.000 0.912 182 S HN 0.749 nan 8.310 nan 0.000 0.541 183 K N 1.271 121.705 120.400 0.057 0.000 2.063 183 K HA -0.158 4.162 4.320 0.000 0.000 0.208 183 K C 2.200 178.878 176.600 0.130 0.000 1.048 183 K CA 1.426 57.771 56.287 0.096 0.000 0.928 183 K CB -0.914 31.619 32.500 0.055 0.000 0.713 183 K HN 0.787 nan 8.250 nan 0.000 0.442 184 A N 1.638 124.503 122.820 0.075 0.000 1.883 184 A HA -0.210 4.111 4.320 0.000 0.000 0.217 184 A C 1.690 179.299 177.584 0.042 0.000 1.186 184 A CA 2.138 54.203 52.037 0.048 0.000 0.624 184 A CB -0.665 18.351 19.000 0.025 0.000 0.822 184 A HN 0.428 nan 8.150 nan 0.000 0.444 185 D N -1.966 118.475 120.400 0.069 0.000 2.144 185 D HA -0.118 4.522 4.640 0.000 0.000 0.200 185 D C 1.650 178.033 176.300 0.137 0.000 0.978 185 D CA 1.356 55.397 54.000 0.068 0.000 0.833 185 D CB -0.433 40.435 40.800 0.114 0.000 0.961 185 D HN 0.596 nan 8.370 nan 0.000 0.470 186 Y N 1.998 122.352 120.300 0.090 0.000 2.114 186 Y HA -0.158 4.393 4.550 0.000 0.000 0.284 186 Y C 1.789 177.774 175.900 0.142 0.000 1.143 186 Y CA 1.647 59.840 58.100 0.155 0.000 1.135 186 Y CB -0.230 38.247 38.460 0.029 0.000 0.980 186 Y HN -0.038 nan 8.280 nan 0.000 0.499 187 E N -0.026 120.167 120.200 -0.011 0.000 2.463 187 E HA -0.192 4.158 4.350 0.000 0.000 0.201 187 E C 1.773 178.292 176.600 -0.135 0.000 1.045 187 E CA 0.742 57.077 56.400 -0.107 0.000 0.872 187 E CB -0.110 29.593 29.700 0.005 0.000 0.797 187 E HN 0.413 nan 8.360 nan 0.000 0.538 188 K N 0.165 120.450 120.400 -0.192 0.000 2.418 188 K HA -0.019 4.302 4.320 0.000 0.000 0.195 188 K C 0.233 176.535 176.600 -0.497 0.000 1.035 188 K CA 0.417 56.493 56.287 -0.352 0.000 1.003 188 K CB 0.352 32.577 32.500 -0.459 0.000 0.793 188 K HN 0.062 nan 8.250 nan 0.000 0.494 189 H N -1.295 117.756 119.070 -0.031 0.000 2.771 189 H HA 0.163 4.719 4.556 0.000 0.000 0.367 189 H C 0.167 175.464 175.328 -0.052 0.000 1.172 189 H CA -0.569 55.432 56.048 -0.078 0.000 1.186 189 H CB 2.084 31.728 29.762 -0.196 0.000 1.790 189 H HN -0.194 nan 8.280 nan 0.000 0.556 190 K N 0.501 120.926 120.400 0.041 0.000 2.218 190 K HA 0.164 4.484 4.320 0.000 0.000 0.214 190 K C -0.213 176.373 176.600 -0.023 0.000 1.033 190 K CA 0.458 56.753 56.287 0.012 0.000 0.949 190 K CB 0.011 32.505 32.500 -0.010 0.000 0.993 190 K HN 0.262 nan 8.250 nan 0.000 0.464 191 V N 3.031 122.855 119.914 -0.151 0.000 2.408 191 V HA 0.234 4.354 4.120 0.000 0.000 0.267 191 V C -0.942 174.909 176.094 -0.404 0.000 1.047 191 V CA -0.485 61.690 62.300 -0.208 0.000 0.937 191 V CB 0.245 31.974 31.823 -0.157 0.000 0.999 191 V HN 0.166 nan 8.190 nan 0.000 0.472 192 Y N 3.363 123.383 120.300 -0.468 0.000 2.331 192 Y HA 0.714 5.265 4.550 0.000 0.000 0.338 192 Y C 0.412 176.169 175.900 -0.239 0.000 0.976 192 Y CA -0.329 57.549 58.100 -0.370 0.000 1.137 192 Y CB 1.778 39.875 38.460 -0.605 0.000 1.172 192 Y HN 0.729 nan 8.280 nan 0.000 0.478 193 A N 1.998 124.849 122.820 0.052 0.000 2.454 193 A HA 0.738 5.058 4.320 0.000 0.000 0.302 193 A C -1.523 176.030 177.584 -0.051 0.000 1.079 193 A CA -0.722 51.323 52.037 0.012 0.000 0.731 193 A CB 1.313 20.276 19.000 -0.061 0.000 1.299 193 A HN 0.795 nan 8.150 nan 0.000 0.413 194 c N 1.548 120.005 118.600 -0.238 0.000 2.346 194 c HA 0.707 5.278 4.570 0.000 0.000 0.326 194 c C -0.401 173.482 174.090 -0.345 0.000 1.224 194 c CA -0.345 55.649 56.329 -0.558 0.000 1.408 194 c CB -0.031 42.004 42.510 -0.792 0.000 2.089 194 c HN 0.927 nan 8.230 nan 0.000 0.456 195 E N 4.849 124.865 120.200 -0.307 0.000 2.151 195 E HA 0.649 4.999 4.350 0.000 0.000 0.275 195 E C -1.431 175.044 176.600 -0.207 0.000 0.936 195 E CA -0.383 55.893 56.400 -0.207 0.000 0.777 195 E CB 1.494 31.107 29.700 -0.145 0.000 1.108 195 E HN 0.580 nan 8.360 nan 0.000 0.401 196 V N 3.908 123.713 119.914 -0.182 0.000 2.459 196 V HA 0.375 4.496 4.120 0.000 0.000 0.295 196 V C -0.307 175.713 176.094 -0.123 0.000 1.029 196 V CA -0.602 61.596 62.300 -0.171 0.000 0.874 196 V CB 2.018 33.720 31.823 -0.202 0.000 0.985 196 V HN 0.779 nan 8.190 nan 0.000 0.438 197 T N 4.702 119.193 114.554 -0.105 0.000 2.809 197 T HA 0.529 4.879 4.350 0.000 0.000 0.284 197 T C -0.876 173.801 174.700 -0.038 0.000 0.992 197 T CA -0.323 61.736 62.100 -0.069 0.000 0.957 197 T CB 0.400 69.226 68.868 -0.070 0.000 0.942 197 T HN 0.771 nan 8.240 nan 0.000 0.439 198 H N 1.923 120.917 119.070 -0.127 0.000 2.996 198 H HA 0.248 4.804 4.556 0.000 0.000 0.368 198 H C 0.454 175.744 175.328 -0.063 0.000 1.185 198 H CA -0.485 55.491 56.048 -0.119 0.000 1.160 198 H CB 2.095 31.748 29.762 -0.182 0.000 1.820 198 H HN 0.641 nan 8.280 nan 0.000 0.547 199 Q N 2.387 121.903 119.800 -0.474 0.000 2.234 199 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 199 Q C 1.421 177.448 176.000 0.046 0.000 0.980 199 Q CA 1.786 57.473 55.803 -0.193 0.000 0.869 199 Q CB -0.144 28.450 28.738 -0.239 0.000 0.912 199 Q HN 0.873 nan 8.270 nan 0.000 0.436 200 G N 0.447 109.464 108.800 0.363 0.000 2.471 200 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 200 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 200 G C 0.524 175.512 174.900 0.147 0.000 1.125 200 G CA 0.057 45.330 45.100 0.289 0.000 0.775 200 G HN 0.208 nan 8.290 nan 0.000 0.548 201 L N 1.735 123.036 121.223 0.129 0.000 2.276 201 L HA 0.201 4.541 4.340 0.000 0.000 0.286 201 L C 1.679 178.559 176.870 0.017 0.000 1.061 201 L CA -0.405 54.462 54.840 0.044 0.000 0.807 201 L CB 1.808 43.877 42.059 0.016 0.000 1.177 201 L HN 0.174 nan 8.230 nan 0.000 0.429 202 S N 0.382 116.085 115.700 0.006 0.000 2.481 202 S HA -0.014 4.457 4.470 0.000 0.000 0.231 202 S C 0.588 175.181 174.600 -0.013 0.000 0.996 202 S CA 0.272 58.470 58.200 -0.002 0.000 0.942 202 S CB -0.176 63.023 63.200 -0.002 0.000 0.768 202 S HN 0.723 nan 8.310 nan 0.000 0.520 203 S N -0.159 115.529 115.700 -0.020 0.000 2.548 203 S HA 0.576 5.046 4.470 0.000 0.000 0.278 203 S C -3.532 171.045 174.600 -0.039 0.000 1.150 203 S CA -1.489 56.694 58.200 -0.029 0.000 0.907 203 S CB 0.658 63.841 63.200 -0.029 0.000 1.108 203 S HN -0.014 nan 8.310 nan 0.000 0.459 204 P HA 0.150 nan 4.420 nan 0.000 0.263 204 P C -0.882 176.374 177.300 -0.073 0.000 1.168 204 P CA -0.175 62.888 63.100 -0.063 0.000 0.759 204 P CB 0.309 31.970 31.700 -0.065 0.000 0.782 205 V N 3.916 123.775 119.914 -0.092 0.000 2.483 205 V HA 0.381 4.501 4.120 0.000 0.000 0.295 205 V C 0.373 176.391 176.094 -0.126 0.000 1.035 205 V CA -0.084 62.152 62.300 -0.106 0.000 0.896 205 V CB 1.855 33.604 31.823 -0.123 0.000 0.986 205 V HN 0.522 nan 8.190 nan 0.000 0.447 206 T N 4.973 119.458 114.554 -0.115 0.000 2.856 206 T HA 0.543 4.894 4.350 0.000 0.000 0.283 206 T C -0.607 174.025 174.700 -0.113 0.000 1.008 206 T CA -0.828 61.200 62.100 -0.120 0.000 0.997 206 T CB 1.459 70.269 68.868 -0.096 0.000 0.992 206 T HN 0.402 nan 8.240 nan 0.000 0.454 207 K N 2.299 122.628 120.400 -0.118 0.000 2.397 207 K HA 0.730 5.050 4.320 0.000 0.000 0.253 207 K C -0.676 175.920 176.600 -0.007 0.000 0.932 207 K CA -0.644 55.597 56.287 -0.076 0.000 0.795 207 K CB 2.105 34.538 32.500 -0.112 0.000 1.159 207 K HN 0.870 nan 8.250 nan 0.000 0.424 208 S N 1.271 117.002 115.700 0.053 0.000 2.638 208 S HA 0.843 5.313 4.470 0.000 0.000 0.274 208 S C -0.915 173.813 174.600 0.214 0.000 1.157 208 S CA -0.941 57.314 58.200 0.090 0.000 0.826 208 S CB 1.381 64.573 63.200 -0.013 0.000 1.139 208 S HN 0.478 nan 8.310 nan 0.000 0.474 209 F N -1.116 118.912 119.950 0.129 0.000 2.668 209 F HA 0.724 5.251 4.527 0.000 0.000 0.309 209 F C -1.517 174.383 175.800 0.167 0.000 1.117 209 F CA -1.061 57.014 58.000 0.125 0.000 0.951 209 F CB 1.038 40.117 39.000 0.130 0.000 1.323 209 F HN 0.490 nan 8.300 nan 0.000 0.451 210 N N 1.677 120.510 118.700 0.221 0.000 2.419 210 N HA 0.259 4.999 4.740 0.000 0.000 0.277 210 N C -0.753 174.927 175.510 0.285 0.000 1.006 210 N CA -0.719 52.407 53.050 0.128 0.000 0.923 210 N CB 2.032 40.575 38.487 0.094 0.000 1.140 210 N HN 0.705 nan 8.380 nan 0.000 0.488 211 R N 1.468 122.107 120.500 0.232 0.000 3.252 211 R HA -0.012 4.329 4.340 0.000 0.000 0.333 211 R C 0.285 176.702 176.300 0.194 0.000 0.722 211 R CA 0.824 57.068 56.100 0.241 0.000 1.078 211 R CB -0.936 29.355 30.300 -0.015 0.000 0.898 211 R HN 0.836 nan 8.270 nan 0.000 0.379 212 G N 3.231 112.166 108.800 0.225 0.000 3.273 212 G HA2 -0.183 3.777 3.960 0.000 0.000 0.325 212 G HA3 -0.183 3.777 3.960 0.000 0.000 0.325 212 G C -0.815 174.160 174.900 0.124 0.000 0.960 212 G CA -0.304 44.882 45.100 0.143 0.000 0.808 212 G HN 0.579 nan 8.290 nan 0.000 0.387 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.458 56.400 0.097 0.000 0.976 213 E CB 0.000 29.771 29.700 0.118 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440