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 2f6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIVTDNSTGN HDGYDYEFWK DSGGSGTMIL NSGGTFSASW NNVNNILFRK DATA SEQUENCE GKKFNETQTH QQVGNMSINY GANFQPNGNA YLCVYGWTVD PLVEYYIVDS DATA SEQUENCE WGNWRPPGAT PKGTITVDGG TYDIYETLRV NQPSIKGIAT FKQYWSVRRS DATA SEQUENCE KRTSGTISVS NHFRAWENLG MNMGKMYEVA LTVEGYQSSG SANVYSNTLR DATA SEQUENCE INGNPL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.623 174.700 -0.129 0.000 1.109 1 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 I N 2.269 122.790 120.570 -0.081 0.000 2.395 2 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 2 I C -0.155 175.900 176.117 -0.103 0.000 1.023 2 I CA -0.162 61.093 61.300 -0.076 0.000 1.350 2 I CB 1.216 39.191 38.000 -0.041 0.000 1.409 2 I HN 0.254 nan 8.210 nan 0.000 0.507 3 V N 4.790 124.633 119.914 -0.117 0.000 2.487 3 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 3 V C 0.419 176.305 176.094 -0.347 0.000 1.028 3 V CA -0.463 61.714 62.300 -0.206 0.000 0.860 3 V CB 1.504 33.231 31.823 -0.160 0.000 0.991 3 V HN 0.875 nan 8.190 nan 0.000 0.427 4 T N -1.349 112.921 114.554 -0.473 0.000 3.393 4 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 4 T C -0.357 173.921 174.700 -0.703 0.000 1.004 4 T CA -0.262 61.531 62.100 -0.510 0.000 0.956 4 T CB 0.024 68.799 68.868 -0.155 0.000 1.182 4 T HN 0.580 nan 8.240 nan 0.000 0.497 5 D N 0.705 120.457 120.400 -1.080 0.000 2.683 5 D HA 0.217 4.857 4.640 -0.000 0.000 0.246 5 D C -1.243 174.835 176.300 -0.370 0.000 1.238 5 D CA -0.483 53.186 54.000 -0.552 0.000 0.759 5 D CB 1.593 42.245 40.800 -0.248 0.000 1.349 5 D HN -0.019 nan 8.370 nan 0.000 0.426 6 N N 0.843 119.555 118.700 0.020 0.000 2.301 6 N HA 0.141 4.881 4.740 -0.000 0.000 0.267 6 N C -0.520 175.060 175.510 0.117 0.000 1.304 6 N CA 0.633 53.793 53.050 0.183 0.000 0.851 6 N CB 0.341 38.915 38.487 0.145 0.000 1.070 6 N HN 0.279 nan 8.380 nan 0.000 0.483 7 S N 1.095 116.905 115.700 0.183 0.000 2.543 7 S HA 0.416 4.886 4.470 -0.000 0.000 0.273 7 S C -1.243 173.408 174.600 0.086 0.000 1.152 7 S CA -0.710 57.570 58.200 0.133 0.000 0.910 7 S CB 1.370 64.662 63.200 0.152 0.000 1.105 7 S HN 0.351 nan 8.310 nan 0.000 0.465 8 T N 3.559 118.064 114.554 -0.081 0.000 3.009 8 T HA 0.691 5.041 4.350 -0.000 0.000 0.346 8 T C 0.158 174.587 174.700 -0.451 0.000 1.092 8 T CA 0.141 62.079 62.100 -0.270 0.000 1.080 8 T CB 0.401 69.204 68.868 -0.109 0.000 1.037 8 T HN 0.953 nan 8.240 nan 0.000 0.487 9 G N 2.440 110.599 108.800 -1.069 0.000 3.243 9 G HA2 0.570 4.530 3.960 -0.000 0.000 0.248 9 G HA3 0.570 4.530 3.960 -0.000 0.000 0.248 9 G C -1.258 173.410 174.900 -0.387 0.000 1.267 9 G CA -0.497 44.244 45.100 -0.598 0.000 0.906 9 G HN 0.558 nan 8.290 nan 0.000 0.592 10 N N -0.376 118.357 118.700 0.055 0.000 2.295 10 N HA 0.330 5.070 4.740 -0.000 0.000 0.293 10 N C -2.005 173.729 175.510 0.373 0.000 1.040 10 N CA -0.409 52.753 53.050 0.188 0.000 0.840 10 N CB 1.997 40.524 38.487 0.066 0.000 1.468 10 N HN 0.601 nan 8.380 nan 0.000 0.478 11 H N 3.157 122.402 119.070 0.291 0.000 2.934 11 H HA 0.150 4.706 4.556 0.000 0.000 0.340 11 H C -0.820 174.628 175.328 0.200 0.000 1.008 11 H CA -0.034 56.143 56.048 0.215 0.000 1.317 11 H CB 0.978 30.834 29.762 0.156 0.000 1.670 11 H HN 0.714 nan 8.280 nan 0.000 0.516 12 D N 3.825 124.082 120.400 -0.238 0.000 2.751 12 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 12 D C 1.170 177.544 176.300 0.124 0.000 1.149 12 D CA 2.038 55.984 54.000 -0.089 0.000 0.682 12 D CB -1.179 39.565 40.800 -0.094 0.000 1.068 12 D HN 1.149 nan 8.370 nan 0.000 0.429 13 G N -1.387 107.463 108.800 0.083 0.000 2.234 13 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 13 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 13 G C 0.142 175.008 174.900 -0.057 0.000 0.987 13 G CA 0.495 45.604 45.100 0.016 0.000 0.625 13 G HN 0.447 nan 8.290 nan 0.000 0.532 14 Y N 2.258 122.602 120.300 0.074 0.000 2.313 14 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 14 Y C 0.531 176.495 175.900 0.107 0.000 1.071 14 Y CA -0.839 57.315 58.100 0.090 0.000 1.169 14 Y CB 0.923 39.471 38.460 0.147 0.000 1.192 14 Y HN 0.066 nan 8.280 nan 0.000 0.487 15 D N 3.530 124.004 120.400 0.124 0.000 2.351 15 D HA 0.060 4.700 4.640 -0.000 0.000 0.251 15 D C -0.656 175.724 176.300 0.133 0.000 1.137 15 D CA 0.248 54.276 54.000 0.048 0.000 0.879 15 D CB 0.840 41.584 40.800 -0.094 0.000 1.181 15 D HN 0.520 nan 8.370 nan 0.000 0.448 16 Y N -0.770 119.567 120.300 0.062 0.000 2.549 16 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 16 Y C -0.559 175.356 175.900 0.026 0.000 1.053 16 Y CA -1.220 56.895 58.100 0.025 0.000 1.105 16 Y CB 1.552 40.017 38.460 0.007 0.000 1.258 16 Y HN 0.253 nan 8.280 nan 0.000 0.478 17 E N 2.186 122.483 120.200 0.161 0.000 2.321 17 E HA 0.372 4.722 4.350 -0.000 0.000 0.281 17 E C -2.453 174.292 176.600 0.242 0.000 0.910 17 E CA -0.814 55.667 56.400 0.134 0.000 0.770 17 E CB 1.893 31.629 29.700 0.060 0.000 1.225 17 E HN 0.646 nan 8.360 nan 0.000 0.417 18 F N 5.203 125.238 119.950 0.141 0.000 2.426 18 F HA 0.628 5.155 4.527 -0.000 0.000 0.348 18 F C -1.729 174.106 175.800 0.058 0.000 1.124 18 F CA -0.601 57.427 58.000 0.047 0.000 1.008 18 F CB 0.818 39.873 39.000 0.092 0.000 1.139 18 F HN 0.506 nan 8.300 nan 0.000 0.452 19 W N 9.101 130.166 121.300 -0.391 0.000 2.900 19 W HA 0.538 5.198 4.660 -0.000 0.000 0.336 19 W C -1.822 174.439 176.519 -0.431 0.000 1.064 19 W CA -0.897 56.309 57.345 -0.232 0.000 1.237 19 W CB 1.421 30.789 29.460 -0.154 0.000 1.391 19 W HN 0.610 nan 8.180 nan 0.000 0.468 20 K N 4.022 123.608 120.400 -1.356 0.000 2.508 20 K HA 0.573 4.893 4.320 -0.000 0.000 0.260 20 K C -0.773 174.934 176.600 -1.488 0.000 0.949 20 K CA -0.802 54.715 56.287 -1.283 0.000 0.834 20 K CB 2.391 34.501 32.500 -0.649 0.000 1.365 20 K HN 0.370 nan 8.250 nan 0.000 0.437 21 D N 0.806 120.537 120.400 -1.115 0.000 2.475 21 D HA 0.116 4.756 4.640 -0.000 0.000 0.286 21 D C -0.437 175.685 176.300 -0.298 0.000 1.205 21 D CA -0.552 53.101 54.000 -0.579 0.000 1.092 21 D CB 0.066 40.718 40.800 -0.246 0.000 1.147 21 D HN 0.358 nan 8.370 nan 0.000 0.575 22 S N -1.678 113.934 115.700 -0.147 0.000 2.523 22 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 22 S C 0.083 174.648 174.600 -0.059 0.000 1.281 22 S CA 0.464 58.614 58.200 -0.083 0.000 1.050 22 S CB -0.408 62.770 63.200 -0.037 0.000 0.937 22 S HN 0.916 nan 8.310 nan 0.000 0.492 23 G N 2.257 111.032 108.800 -0.042 0.000 2.674 23 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 23 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 23 G C 0.148 175.043 174.900 -0.008 0.000 1.195 23 G CA -0.480 44.611 45.100 -0.016 0.000 0.776 23 G HN 1.699 nan 8.290 nan 0.000 0.654 24 G N -0.261 108.549 108.800 0.017 0.000 2.804 24 G HA2 0.430 4.390 3.960 -0.000 0.000 0.230 24 G HA3 0.430 4.390 3.960 -0.000 0.000 0.230 24 G C 0.412 175.347 174.900 0.058 0.000 1.386 24 G CA 0.851 45.978 45.100 0.044 0.000 0.875 24 G HN 2.852 nan 8.290 nan 0.000 0.557 25 S N -1.325 114.437 115.700 0.105 0.000 2.627 25 S HA 0.990 5.460 4.470 -0.000 0.000 0.283 25 S C -0.042 174.707 174.600 0.249 0.000 1.127 25 S CA 0.338 58.622 58.200 0.140 0.000 0.863 25 S CB 2.136 65.399 63.200 0.106 0.000 1.121 25 S HN 2.608 nan 8.310 nan 0.000 0.479 26 G N -0.142 108.866 108.800 0.347 0.000 2.742 26 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 26 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 26 G C -1.601 173.649 174.900 0.584 0.000 1.436 26 G CA -0.638 44.798 45.100 0.561 0.000 0.928 26 G HN 0.766 nan 8.290 nan 0.000 0.520 27 T N 1.869 116.758 114.554 0.558 0.000 2.890 27 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 27 T C -0.331 174.601 174.700 0.385 0.000 0.993 27 T CA -0.346 61.977 62.100 0.372 0.000 0.979 27 T CB 1.333 70.307 68.868 0.177 0.000 0.967 27 T HN 0.540 nan 8.240 nan 0.000 0.441 28 M N 4.720 124.581 119.600 0.436 0.000 2.149 28 M HA 0.575 5.055 4.480 -0.000 0.000 0.342 28 M C -1.484 174.881 176.300 0.108 0.000 1.068 28 M CA -0.820 54.663 55.300 0.305 0.000 0.991 28 M CB 0.547 33.475 32.600 0.547 0.000 1.596 28 M HN 0.551 nan 8.290 nan 0.000 0.439 29 I N 5.946 126.559 120.570 0.073 0.000 2.321 29 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 29 I C -0.698 175.402 176.117 -0.029 0.000 0.998 29 I CA -0.459 60.841 61.300 0.000 0.000 1.227 29 I CB 1.356 39.366 38.000 0.016 0.000 1.368 29 I HN 0.613 nan 8.210 nan 0.000 0.466 30 L N 7.257 128.362 121.223 -0.196 0.000 2.313 30 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 30 L C 0.036 176.769 176.870 -0.227 0.000 1.092 30 L CA 0.123 54.736 54.840 -0.378 0.000 0.831 30 L CB 0.029 41.530 42.059 -0.930 0.000 1.159 30 L HN 0.713 nan 8.230 nan 0.000 0.442 31 N N 0.602 119.299 118.700 -0.005 0.000 3.061 31 N HA 0.355 5.095 4.740 -0.000 0.000 0.346 31 N C -0.741 174.919 175.510 0.250 0.000 1.392 31 N CA -0.935 52.190 53.050 0.124 0.000 0.762 31 N CB 0.857 39.394 38.487 0.083 0.000 1.367 31 N HN 0.414 nan 8.380 nan 0.000 0.607 32 S N 0.148 115.944 115.700 0.159 0.000 2.525 32 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 32 S C 1.007 175.660 174.600 0.088 0.000 1.283 32 S CA 0.477 58.752 58.200 0.126 0.000 1.072 32 S CB 0.003 63.250 63.200 0.079 0.000 0.867 32 S HN 0.831 nan 8.310 nan 0.000 0.492 33 G N 4.128 112.988 108.800 0.100 0.000 2.634 33 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.318 33 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.318 33 G C 1.048 175.808 174.900 -0.232 0.000 1.207 33 G CA 0.320 45.471 45.100 0.085 0.000 0.987 33 G HN 1.149 nan 8.290 nan 0.000 0.547 34 G N 0.417 108.788 108.800 -0.716 0.000 2.712 34 G HA2 0.405 4.365 3.960 -0.000 0.000 0.212 34 G HA3 0.405 4.365 3.960 -0.000 0.000 0.212 34 G C 1.083 175.851 174.900 -0.220 0.000 1.142 34 G CA 1.938 46.411 45.100 -1.046 0.000 0.789 34 G HN 1.710 nan 8.290 nan 0.000 0.535 35 T N -0.792 113.716 114.554 -0.077 0.000 2.828 35 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 35 T C -0.313 174.494 174.700 0.178 0.000 1.019 35 T CA -0.399 61.703 62.100 0.002 0.000 1.031 35 T CB 1.239 70.101 68.868 -0.010 0.000 1.001 35 T HN 0.767 nan 8.240 nan 0.000 0.531 36 F N -1.856 118.078 119.950 -0.026 0.000 2.799 36 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 36 F C -1.017 174.770 175.800 -0.022 0.000 1.155 36 F CA -0.917 57.062 58.000 -0.036 0.000 0.916 36 F CB 0.749 39.728 39.000 -0.035 0.000 1.294 36 F HN 0.894 nan 8.300 nan 0.000 0.447 37 S N 1.479 117.270 115.700 0.151 0.000 2.568 37 S HA 0.993 5.463 4.470 -0.000 0.000 0.293 37 S C -1.163 173.490 174.600 0.088 0.000 1.089 37 S CA -0.202 58.018 58.200 0.033 0.000 0.945 37 S CB 1.762 64.965 63.200 0.006 0.000 1.077 37 S HN 1.944 nan 8.310 nan 0.000 0.485 38 A N 1.035 123.830 122.820 -0.042 0.000 2.449 38 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 38 A C -0.575 176.969 177.584 -0.067 0.000 1.048 38 A CA -0.702 51.151 52.037 -0.306 0.000 0.708 38 A CB 1.885 20.262 19.000 -1.038 0.000 1.274 38 A HN 0.879 nan 8.150 nan 0.000 0.410 39 S N 0.733 116.450 115.700 0.029 0.000 2.557 39 S HA 0.785 5.255 4.470 -0.000 0.000 0.291 39 S C -1.476 173.364 174.600 0.400 0.000 1.116 39 S CA -0.338 57.927 58.200 0.109 0.000 0.992 39 S CB 0.620 63.855 63.200 0.059 0.000 1.028 39 S HN 1.132 nan 8.310 nan 0.000 0.484 40 W N 3.423 124.797 121.300 0.123 0.000 3.127 40 W HA 0.697 5.357 4.660 -0.000 0.000 0.330 40 W C -1.294 175.279 176.519 0.090 0.000 1.187 40 W CA -0.630 56.824 57.345 0.182 0.000 1.198 40 W CB 0.905 30.533 29.460 0.280 0.000 1.408 40 W HN 0.498 nan 8.180 nan 0.000 0.529 41 N N 3.289 122.113 118.700 0.206 0.000 2.519 41 N HA 0.149 4.889 4.740 -0.000 0.000 0.286 41 N C -0.484 175.089 175.510 0.104 0.000 1.079 41 N CA -0.292 52.793 53.050 0.058 0.000 0.878 41 N CB 0.843 39.341 38.487 0.019 0.000 1.375 41 N HN 0.803 nan 8.380 nan 0.000 0.514 42 N N 0.929 119.685 118.700 0.093 0.000 2.740 42 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 42 N C -0.180 175.386 175.510 0.094 0.000 1.062 42 N CA 0.890 53.990 53.050 0.083 0.000 0.704 42 N CB -1.326 37.187 38.487 0.045 0.000 0.968 42 N HN 0.467 nan 8.380 nan 0.000 0.547 43 V N -3.048 116.951 119.914 0.143 0.000 2.863 43 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 43 V C 1.460 177.577 176.094 0.039 0.000 1.061 43 V CA -0.457 61.886 62.300 0.070 0.000 1.024 43 V CB 1.626 33.477 31.823 0.046 0.000 1.049 43 V HN 0.106 nan 8.190 nan 0.000 0.471 44 N N 1.334 120.025 118.700 -0.016 0.000 2.124 44 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 44 N C 0.552 176.014 175.510 -0.080 0.000 1.050 44 N CA 1.351 54.406 53.050 0.008 0.000 0.848 44 N CB 0.024 38.518 38.487 0.012 0.000 1.027 44 N HN 0.916 nan 8.380 nan 0.000 0.435 45 N N -0.115 118.452 118.700 -0.221 0.000 2.371 45 N HA 0.416 5.156 4.740 -0.000 0.000 0.291 45 N C -2.033 173.216 175.510 -0.435 0.000 1.053 45 N CA -0.320 52.461 53.050 -0.448 0.000 0.870 45 N CB 1.609 39.900 38.487 -0.328 0.000 1.503 45 N HN 0.043 nan 8.380 nan 0.000 0.485 46 I N 3.302 123.546 120.570 -0.542 0.000 2.686 46 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 46 I C -1.818 173.877 176.117 -0.703 0.000 1.114 46 I CA -0.676 60.210 61.300 -0.690 0.000 1.038 46 I CB 1.794 39.297 38.000 -0.828 0.000 1.238 46 I HN 0.436 nan 8.210 nan 0.000 0.420 47 L N 7.123 127.922 121.223 -0.706 0.000 2.385 47 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 47 L C -1.430 174.995 176.870 -0.741 0.000 0.990 47 L CA -0.161 54.351 54.840 -0.546 0.000 0.821 47 L CB 1.843 43.729 42.059 -0.287 0.000 1.279 47 L HN 0.363 nan 8.230 nan 0.000 0.412 48 F N 2.826 122.621 119.950 -0.259 0.000 2.493 48 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 48 F C 0.083 175.730 175.800 -0.255 0.000 1.126 48 F CA -0.698 57.150 58.000 -0.254 0.000 0.937 48 F CB 1.468 40.388 39.000 -0.135 0.000 1.146 48 F HN 0.367 nan 8.300 nan 0.000 0.442 49 R N 1.492 121.903 120.500 -0.149 0.000 2.740 49 R HA 0.726 5.066 4.340 -0.000 0.000 0.273 49 R C -1.831 174.382 176.300 -0.145 0.000 0.998 49 R CA -1.228 54.804 56.100 -0.114 0.000 0.900 49 R CB 2.557 32.883 30.300 0.045 0.000 1.223 49 R HN 0.595 nan 8.270 nan 0.000 0.466 50 K N 0.656 121.072 120.400 0.026 0.000 2.578 50 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 50 K C -1.086 175.686 176.600 0.287 0.000 0.955 50 K CA -0.384 56.001 56.287 0.164 0.000 0.825 50 K CB 2.099 34.710 32.500 0.185 0.000 1.151 50 K HN 0.909 nan 8.250 nan 0.000 0.432 51 G N 2.057 111.033 108.800 0.293 0.000 2.899 51 G HA2 0.275 4.235 3.960 -0.000 0.000 0.137 51 G HA3 0.275 4.235 3.960 -0.000 0.000 0.137 51 G C -1.698 173.247 174.900 0.075 0.000 1.198 51 G CA -0.327 44.938 45.100 0.275 0.000 1.126 51 G HN 0.284 nan 8.290 nan 0.000 0.589 52 K N 1.024 121.370 120.400 -0.090 0.000 2.426 52 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 52 K C -0.808 175.464 176.600 -0.546 0.000 0.936 52 K CA -0.556 55.507 56.287 -0.373 0.000 0.801 52 K CB 1.506 33.685 32.500 -0.535 0.000 1.139 52 K HN 0.325 nan 8.250 nan 0.000 0.424 53 K N 3.432 123.520 120.400 -0.520 0.000 2.143 53 K HA 0.412 4.732 4.320 -0.000 0.000 0.272 53 K C -0.700 175.516 176.600 -0.639 0.000 1.001 53 K CA -0.576 55.387 56.287 -0.540 0.000 0.915 53 K CB 0.745 32.991 32.500 -0.423 0.000 1.047 53 K HN 0.367 nan 8.250 nan 0.000 0.458 54 F N 1.061 120.858 119.950 -0.256 0.000 2.541 54 F HA 0.154 4.681 4.527 -0.000 0.000 0.331 54 F C 1.586 177.293 175.800 -0.154 0.000 1.057 54 F CA -0.927 56.985 58.000 -0.146 0.000 0.975 54 F CB 0.824 39.785 39.000 -0.066 0.000 1.246 54 F HN 0.549 nan 8.300 nan 0.000 0.484 55 N N 0.825 119.608 118.700 0.138 0.000 2.515 55 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 55 N C 0.003 175.551 175.510 0.064 0.000 1.109 55 N CA 1.104 54.188 53.050 0.055 0.000 0.903 55 N CB -0.219 38.293 38.487 0.043 0.000 0.969 55 N HN 0.872 nan 8.380 nan 0.000 0.450 56 E N -2.261 117.997 120.200 0.096 0.000 4.027 56 E HA -0.147 4.203 4.350 -0.000 0.000 0.338 56 E C -0.084 176.542 176.600 0.044 0.000 0.738 56 E CA 1.017 57.471 56.400 0.091 0.000 1.334 56 E CB -1.785 27.977 29.700 0.104 0.000 1.687 56 E HN 0.726 nan 8.360 nan 0.000 0.407 57 T N -3.065 111.505 114.554 0.027 0.000 2.990 57 T HA 0.115 4.465 4.350 -0.000 0.000 0.249 57 T C 0.678 175.370 174.700 -0.014 0.000 1.039 57 T CA 0.015 62.119 62.100 0.007 0.000 1.036 57 T CB 0.228 69.101 68.868 0.009 0.000 0.994 57 T HN 0.133 nan 8.240 nan 0.000 0.489 58 Q N 2.202 121.981 119.800 -0.036 0.000 2.301 58 Q HA 0.587 4.927 4.340 -0.000 0.000 0.267 58 Q C -0.120 175.826 176.000 -0.090 0.000 1.035 58 Q CA -1.025 54.739 55.803 -0.065 0.000 0.856 58 Q CB 1.492 30.183 28.738 -0.078 0.000 1.337 58 Q HN 0.342 nan 8.270 nan 0.000 0.450 59 T N -2.662 111.840 114.554 -0.088 0.000 2.732 59 T HA 0.036 4.386 4.350 -0.000 0.000 0.287 59 T C 0.954 175.587 174.700 -0.112 0.000 0.993 59 T CA 0.316 62.361 62.100 -0.091 0.000 0.966 59 T CB 0.323 69.128 68.868 -0.105 0.000 1.047 59 T HN 0.889 nan 8.240 nan 0.000 0.527 60 H N -0.262 118.751 119.070 -0.095 0.000 2.389 60 H HA 0.012 4.568 4.556 0.000 0.000 0.299 60 H C 2.095 177.409 175.328 -0.025 0.000 1.081 60 H CA 1.425 57.442 56.048 -0.052 0.000 1.345 60 H CB -0.518 29.290 29.762 0.076 0.000 1.393 60 H HN 0.598 nan 8.280 nan 0.000 0.520 61 Q N 0.765 120.221 119.800 -0.573 0.000 2.061 61 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 61 Q C 2.483 178.387 176.000 -0.160 0.000 0.984 61 Q CA 2.184 57.775 55.803 -0.353 0.000 0.846 61 Q CB -0.107 28.407 28.738 -0.373 0.000 0.902 61 Q HN 0.688 nan 8.270 nan 0.000 0.421 62 Q N -0.282 119.430 119.800 -0.147 0.000 2.030 62 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 62 Q C 2.231 178.188 176.000 -0.072 0.000 0.986 62 Q CA 1.757 57.505 55.803 -0.092 0.000 0.843 62 Q CB -0.329 28.357 28.738 -0.086 0.000 0.904 62 Q HN 0.238 nan 8.270 nan 0.000 0.420 63 V N -0.027 119.830 119.914 -0.094 0.000 2.380 63 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 63 V C 1.181 177.265 176.094 -0.016 0.000 1.063 63 V CA 1.692 63.943 62.300 -0.082 0.000 1.055 63 V CB -1.131 30.564 31.823 -0.213 0.000 0.657 63 V HN 0.673 nan 8.190 nan 0.000 0.455 64 G N -0.656 108.137 108.800 -0.011 0.000 2.384 64 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.668 64 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.668 64 G C -0.698 174.222 174.900 0.034 0.000 1.280 64 G CA -0.193 44.913 45.100 0.010 0.000 0.992 64 G HN 0.490 nan 8.290 nan 0.000 0.512 65 N N 0.008 118.722 118.700 0.024 0.000 2.458 65 N HA 0.590 5.330 4.740 -0.000 0.000 0.270 65 N C 0.470 175.989 175.510 0.014 0.000 1.102 65 N CA 0.011 53.070 53.050 0.014 0.000 0.967 65 N CB 0.208 38.695 38.487 -0.001 0.000 1.078 65 N HN 0.563 nan 8.380 nan 0.000 0.471 66 M N 1.779 121.371 119.600 -0.013 0.000 2.436 66 M HA 0.400 4.880 4.480 -0.000 0.000 0.331 66 M C -0.486 175.790 176.300 -0.039 0.000 1.135 66 M CA -0.846 54.452 55.300 -0.002 0.000 0.987 66 M CB 1.931 34.551 32.600 0.035 0.000 1.687 66 M HN 0.484 nan 8.290 nan 0.000 0.445 67 S N 2.944 118.650 115.700 0.010 0.000 2.536 67 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 67 S C -1.529 173.109 174.600 0.063 0.000 1.134 67 S CA -0.761 57.448 58.200 0.014 0.000 0.897 67 S CB 1.324 64.532 63.200 0.014 0.000 1.094 67 S HN 0.733 nan 8.310 nan 0.000 0.473 68 I N 3.626 124.246 120.570 0.084 0.000 2.418 68 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 68 I C -0.501 175.724 176.117 0.180 0.000 1.008 68 I CA -0.693 60.689 61.300 0.136 0.000 1.104 68 I CB 1.955 40.035 38.000 0.133 0.000 1.264 68 I HN 0.735 nan 8.210 nan 0.000 0.438 69 N N 6.358 125.156 118.700 0.163 0.000 2.424 69 N HA 0.488 5.228 4.740 -0.000 0.000 0.271 69 N C -1.317 174.289 175.510 0.161 0.000 0.985 69 N CA -0.344 52.787 53.050 0.136 0.000 0.921 69 N CB 0.794 39.327 38.487 0.077 0.000 1.149 69 N HN 0.457 nan 8.380 nan 0.000 0.492 70 Y N 0.890 121.183 120.300 -0.012 0.000 2.615 70 Y HA 0.877 5.427 4.550 -0.000 0.000 0.341 70 Y C -0.583 175.234 175.900 -0.138 0.000 1.089 70 Y CA -1.329 56.724 58.100 -0.079 0.000 1.049 70 Y CB 1.116 39.529 38.460 -0.080 0.000 1.296 70 Y HN 0.469 nan 8.280 nan 0.000 0.470 71 G N 0.350 108.911 108.800 -0.397 0.000 2.746 71 G HA2 0.786 4.746 3.960 -0.000 0.000 0.297 71 G HA3 0.786 4.746 3.960 -0.000 0.000 0.297 71 G C -2.147 172.152 174.900 -1.002 0.000 1.426 71 G CA -0.535 44.141 45.100 -0.707 0.000 0.989 71 G HN 1.356 nan 8.290 nan 0.000 0.520 72 A N 1.249 123.691 122.820 -0.629 0.000 2.517 72 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 72 A C -1.077 176.553 177.584 0.077 0.000 1.050 72 A CA -0.818 51.025 52.037 -0.324 0.000 0.694 72 A CB 1.958 20.929 19.000 -0.048 0.000 1.277 72 A HN 0.652 nan 8.150 nan 0.000 0.400 73 N N 1.486 120.317 118.700 0.219 0.000 2.521 73 N HA 0.387 5.127 4.740 -0.000 0.000 0.236 73 N C -1.645 174.013 175.510 0.246 0.000 1.067 73 N CA -0.187 53.018 53.050 0.258 0.000 0.939 73 N CB -0.064 38.563 38.487 0.234 0.000 1.201 73 N HN 0.443 nan 8.380 nan 0.000 0.511 74 F N 2.602 122.598 119.950 0.076 0.000 2.361 74 F HA 0.387 4.914 4.527 0.000 0.000 0.364 74 F C -0.190 175.656 175.800 0.075 0.000 1.117 74 F CA -0.744 57.311 58.000 0.093 0.000 1.071 74 F CB 1.186 40.249 39.000 0.106 0.000 1.188 74 F HN 0.389 nan 8.300 nan 0.000 0.464 75 Q N 7.904 127.532 119.800 -0.286 0.000 2.965 75 Q HA 0.341 4.681 4.340 -0.000 0.000 0.288 75 Q C -2.559 173.176 176.000 -0.442 0.000 0.974 75 Q CA -2.068 53.544 55.803 -0.319 0.000 0.849 75 Q CB 1.094 29.725 28.738 -0.178 0.000 1.280 75 Q HN 0.332 nan 8.270 nan 0.000 0.441 76 P HA 0.068 nan 4.420 nan 0.000 0.285 76 P C -0.937 176.248 177.300 -0.193 0.000 1.259 76 P CA -0.259 62.642 63.100 -0.331 0.000 0.794 76 P CB 0.919 32.450 31.700 -0.281 0.000 0.940 77 N N 2.593 121.191 118.700 -0.171 0.000 2.817 77 N HA 0.395 5.135 4.740 -0.000 0.000 0.234 77 N C 0.108 175.619 175.510 0.002 0.000 1.066 77 N CA -0.018 52.977 53.050 -0.091 0.000 0.926 77 N CB -0.015 38.394 38.487 -0.130 0.000 1.176 77 N HN 0.713 nan 8.380 nan 0.000 0.506 78 G N 2.370 111.208 108.800 0.062 0.000 2.342 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 78 G C -1.092 173.928 174.900 0.199 0.000 1.243 78 G CA -0.951 44.222 45.100 0.122 0.000 1.083 78 G HN 0.571 nan 8.290 nan 0.000 0.500 79 N N 1.265 120.094 118.700 0.215 0.000 2.431 79 N HA 0.635 5.375 4.740 -0.000 0.000 0.265 79 N C 0.028 175.669 175.510 0.218 0.000 1.184 79 N CA 1.117 54.320 53.050 0.256 0.000 0.943 79 N CB 0.666 39.273 38.487 0.200 0.000 1.080 79 N HN 1.630 nan 8.380 nan 0.000 0.477 80 A N 3.187 126.145 122.820 0.230 0.000 2.566 80 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 80 A C -1.891 175.935 177.584 0.404 0.000 1.059 80 A CA -0.672 51.490 52.037 0.208 0.000 0.691 80 A CB 0.707 20.005 19.000 0.497 0.000 1.282 80 A HN 0.490 nan 8.150 nan 0.000 0.401 81 Y N 0.233 120.844 120.300 0.519 0.000 2.509 81 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 81 Y C -0.264 175.688 175.900 0.087 0.000 1.038 81 Y CA -1.596 56.743 58.100 0.398 0.000 1.089 81 Y CB 1.736 40.406 38.460 0.350 0.000 1.241 81 Y HN 0.646 nan 8.280 nan 0.000 0.468 82 L N 4.206 125.385 121.223 -0.073 0.000 2.325 82 L HA 0.873 5.213 4.340 -0.000 0.000 0.281 82 L C -0.808 176.020 176.870 -0.071 0.000 1.004 82 L CA -0.596 54.033 54.840 -0.351 0.000 0.823 82 L CB 0.670 42.130 42.059 -0.998 0.000 1.236 82 L HN 0.933 nan 8.230 nan 0.000 0.415 83 C N 2.078 121.364 119.300 -0.024 0.000 3.292 83 C HA 0.700 5.160 4.460 -0.000 0.000 0.338 83 C C -0.534 174.471 174.990 0.025 0.000 1.323 83 C CA -1.123 57.932 59.018 0.063 0.000 1.232 83 C CB 0.653 28.552 27.740 0.265 0.000 1.517 83 C HN 0.607 nan 8.230 nan 0.000 0.470 84 V N 2.110 122.050 119.914 0.043 0.000 2.583 84 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 84 V C -0.370 175.794 176.094 0.117 0.000 1.051 84 V CA 0.277 62.626 62.300 0.082 0.000 1.010 84 V CB 0.991 32.857 31.823 0.072 0.000 0.988 84 V HN 0.953 nan 8.190 nan 0.000 0.478 85 Y N 2.808 123.017 120.300 -0.153 0.000 2.562 85 Y HA 0.821 5.371 4.550 -0.000 0.000 0.345 85 Y C 0.046 175.566 175.900 -0.633 0.000 1.045 85 Y CA 0.256 58.041 58.100 -0.525 0.000 1.028 85 Y CB 2.224 40.392 38.460 -0.486 0.000 1.297 85 Y HN 0.882 nan 8.280 nan 0.000 0.463 86 G N 1.437 109.052 108.800 -1.974 0.000 2.336 86 G HA2 0.311 4.271 3.960 -0.000 0.000 0.286 86 G HA3 0.311 4.271 3.960 -0.000 0.000 0.286 86 G C -2.539 171.509 174.900 -1.421 0.000 1.269 86 G CA -0.889 43.434 45.100 -1.295 0.000 0.873 86 G HN 0.649 nan 8.290 nan 0.000 0.494 87 W N -0.366 120.708 121.300 -0.377 0.000 3.083 87 W HA 0.663 5.323 4.660 -0.000 0.000 0.333 87 W C 0.115 176.674 176.519 0.067 0.000 1.217 87 W CA -0.073 57.144 57.345 -0.213 0.000 1.170 87 W CB 2.267 31.522 29.460 -0.342 0.000 1.437 87 W HN 0.781 nan 8.180 nan 0.000 0.557 88 T N -1.113 113.578 114.554 0.228 0.000 2.908 88 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 88 T C -0.752 173.991 174.700 0.072 0.000 1.034 88 T CA -0.868 61.311 62.100 0.132 0.000 1.010 88 T CB 1.212 70.092 68.868 0.020 0.000 1.068 88 T HN 0.680 nan 8.240 nan 0.000 0.481 89 V N -0.712 119.229 119.914 0.044 0.000 2.612 89 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 89 V C -0.209 175.885 176.094 -0.001 0.000 1.046 89 V CA -0.778 61.515 62.300 -0.012 0.000 0.946 89 V CB 0.830 32.636 31.823 -0.027 0.000 1.003 89 V HN 1.077 nan 8.190 nan 0.000 0.459 90 D N 2.271 122.666 120.400 -0.009 0.000 2.956 90 D HA -0.093 4.547 4.640 -0.000 0.000 0.240 90 D C -2.249 174.060 176.300 0.014 0.000 1.141 90 D CA 0.631 54.632 54.000 0.002 0.000 0.820 90 D CB -0.231 40.568 40.800 -0.001 0.000 0.988 90 D HN 0.800 nan 8.370 nan 0.000 0.417 91 P HA 0.172 nan 4.420 nan 0.000 0.278 91 P C 0.240 177.547 177.300 0.012 0.000 1.238 91 P CA -0.883 62.232 63.100 0.025 0.000 0.794 91 P CB 0.778 32.505 31.700 0.046 0.000 0.955 92 L N 3.413 124.646 121.223 0.017 0.000 2.562 92 L HA 0.087 4.427 4.340 -0.000 0.000 0.271 92 L C -0.471 176.429 176.870 0.051 0.000 1.167 92 L CA 0.614 55.465 54.840 0.019 0.000 0.917 92 L CB -0.331 41.723 42.059 -0.009 0.000 1.187 92 L HN 0.092 nan 8.230 nan 0.000 0.482 93 V N 5.216 125.133 119.914 0.006 0.000 2.668 93 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 93 V C -0.393 175.485 176.094 -0.360 0.000 1.071 93 V CA -0.875 61.298 62.300 -0.212 0.000 0.894 93 V CB 1.928 33.490 31.823 -0.435 0.000 1.008 93 V HN 0.707 nan 8.190 nan 0.000 0.425 94 E N 3.963 123.748 120.200 -0.690 0.000 2.151 94 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 94 E C -1.781 174.290 176.600 -0.882 0.000 0.936 94 E CA -0.537 55.056 56.400 -1.345 0.000 0.777 94 E CB 1.554 30.364 29.700 -1.482 0.000 1.108 94 E HN 0.700 nan 8.360 nan 0.000 0.401 95 Y N 1.991 121.686 120.300 -1.008 0.000 2.553 95 Y HA 0.618 5.168 4.550 -0.000 0.000 0.347 95 Y C -1.939 173.597 175.900 -0.606 0.000 1.019 95 Y CA -1.200 56.505 58.100 -0.659 0.000 1.032 95 Y CB 1.048 39.333 38.460 -0.292 0.000 1.284 95 Y HN 0.320 nan 8.280 nan 0.000 0.466 96 Y N 2.663 122.840 120.300 -0.205 0.000 2.386 96 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 96 Y C -1.060 174.984 175.900 0.239 0.000 1.002 96 Y CA -1.089 56.946 58.100 -0.108 0.000 1.068 96 Y CB 2.206 40.344 38.460 -0.536 0.000 1.203 96 Y HN 0.615 nan 8.280 nan 0.000 0.443 97 I N 4.456 125.262 120.570 0.393 0.000 2.371 97 I HA 0.357 4.527 4.170 -0.000 0.000 0.282 97 I C -0.964 175.321 176.117 0.280 0.000 1.031 97 I CA -0.640 60.820 61.300 0.268 0.000 1.180 97 I CB 0.968 38.918 38.000 -0.084 0.000 1.336 97 I HN 0.262 nan 8.210 nan 0.000 0.467 98 V N 5.961 126.104 119.914 0.382 0.000 2.370 98 V HA 0.209 4.329 4.120 -0.000 0.000 0.279 98 V C 0.246 176.566 176.094 0.376 0.000 1.029 98 V CA -0.128 62.376 62.300 0.341 0.000 0.870 98 V CB 1.505 33.496 31.823 0.281 0.000 0.984 98 V HN 0.636 nan 8.190 nan 0.000 0.451 99 D N 1.678 122.245 120.400 0.279 0.000 2.380 99 D HA 0.187 4.827 4.640 -0.000 0.000 0.212 99 D C 0.759 177.167 176.300 0.180 0.000 1.021 99 D CA 0.800 54.951 54.000 0.251 0.000 0.884 99 D CB 0.994 41.931 40.800 0.230 0.000 1.001 99 D HN 0.548 nan 8.370 nan 0.000 0.506 100 S N -1.408 114.385 115.700 0.155 0.000 2.625 100 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 100 S C -2.038 172.773 174.600 0.352 0.000 1.161 100 S CA -0.882 57.319 58.200 0.002 0.000 0.820 100 S CB 0.708 63.847 63.200 -0.102 0.000 1.137 100 S HN 0.165 nan 8.310 nan 0.000 0.470 101 W N 0.168 121.722 121.300 0.423 0.000 2.959 101 W HA 0.778 5.438 4.660 -0.000 0.000 0.358 101 W C 0.138 176.974 176.519 0.530 0.000 1.228 101 W CA -0.418 57.261 57.345 0.557 0.000 1.183 101 W CB 0.035 29.737 29.460 0.404 0.000 1.467 101 W HN 0.824 nan 8.180 nan 0.000 0.578 102 G N 0.506 109.708 108.800 0.670 0.000 3.197 102 G HA2 0.024 3.984 3.960 -0.000 0.000 0.167 102 G HA3 0.024 3.984 3.960 -0.000 0.000 0.167 102 G C 0.609 175.769 174.900 0.433 0.000 1.914 102 G CA 0.297 45.626 45.100 0.382 0.000 0.956 102 G HN 0.770 nan 8.290 nan 0.000 0.480 103 N N -1.233 117.707 118.700 0.400 0.000 2.412 103 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 103 N C -0.337 175.468 175.510 0.491 0.000 1.101 103 N CA -0.008 53.265 53.050 0.372 0.000 0.881 103 N CB 0.615 39.247 38.487 0.241 0.000 0.969 103 N HN 0.391 nan 8.380 nan 0.000 0.459 104 W N 2.186 123.687 121.300 0.335 0.000 2.715 104 W HA 0.403 5.063 4.660 0.000 0.000 0.331 104 W C -0.694 175.780 176.519 -0.076 0.000 1.031 104 W CA -1.134 56.287 57.345 0.127 0.000 1.237 104 W CB 1.055 30.554 29.460 0.065 0.000 1.378 104 W HN -0.240 nan 8.180 nan 0.000 0.454 105 R N 7.676 127.669 120.500 -0.845 0.000 2.351 105 R HA 0.216 4.556 4.340 -0.000 0.000 0.318 105 R C -1.947 173.311 176.300 -1.736 0.000 1.055 105 R CA -0.976 54.167 56.100 -1.595 0.000 0.968 105 R CB 0.520 30.043 30.300 -1.295 0.000 0.974 105 R HN 0.207 nan 8.270 nan 0.000 0.439 106 P HA 0.174 nan 4.420 nan 0.000 0.276 106 P C -2.538 173.775 177.300 -1.645 0.000 1.261 106 P CA -1.444 60.599 63.100 -1.761 0.000 0.800 106 P CB 0.912 31.785 31.700 -1.377 0.000 1.066 107 P HA 0.171 nan 4.420 nan 0.000 0.276 107 P C 0.436 177.209 177.300 -0.878 0.000 1.585 107 P CA -0.048 62.108 63.100 -1.572 0.000 1.162 107 P CB -0.166 30.225 31.700 -2.183 0.000 1.556 108 G N 0.142 108.418 108.800 -0.874 0.000 2.359 108 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.298 108 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.298 108 G C 0.206 174.952 174.900 -0.257 0.000 1.030 108 G CA 0.105 44.998 45.100 -0.345 0.000 1.149 108 G HN 0.707 nan 8.290 nan 0.000 0.512 109 A N -0.857 121.770 122.820 -0.323 0.000 2.548 109 A HA 0.953 5.273 4.320 -0.000 0.000 0.282 109 A C 0.192 177.827 177.584 0.086 0.000 1.288 109 A CA 0.204 52.183 52.037 -0.096 0.000 0.748 109 A CB 0.904 19.848 19.000 -0.093 0.000 1.339 109 A HN 0.817 nan 8.150 nan 0.000 0.475 110 T N 3.072 117.693 114.554 0.113 0.000 2.744 110 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 110 T C -2.525 172.188 174.700 0.022 0.000 0.957 110 T CA -0.807 61.342 62.100 0.081 0.000 1.002 110 T CB 0.666 69.545 68.868 0.019 0.000 0.919 110 T HN 0.434 nan 8.240 nan 0.000 0.468 111 P HA 0.139 nan 4.420 nan 0.000 0.265 111 P C 0.162 177.293 177.300 -0.281 0.000 1.187 111 P CA -0.028 62.747 63.100 -0.542 0.000 0.766 111 P CB 0.919 32.361 31.700 -0.429 0.000 0.820 112 K N 0.538 120.768 120.400 -0.283 0.000 2.353 112 K HA 0.346 4.665 4.320 -0.000 0.000 0.195 112 K C 0.713 177.248 176.600 -0.109 0.000 1.031 112 K CA 0.181 56.383 56.287 -0.141 0.000 1.079 112 K CB 0.487 32.923 32.500 -0.106 0.000 0.857 112 K HN 0.805 nan 8.250 nan 0.000 0.535 113 G N -0.183 108.538 108.800 -0.132 0.000 2.321 113 G HA2 0.088 4.048 3.960 -0.000 0.000 0.298 113 G HA3 0.088 4.048 3.960 -0.000 0.000 0.298 113 G C -1.303 173.561 174.900 -0.059 0.000 1.385 113 G CA -0.741 44.318 45.100 -0.070 0.000 0.856 113 G HN -0.024 nan 8.290 nan 0.000 0.584 114 T N -1.941 112.607 114.554 -0.010 0.000 2.900 114 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 114 T C -0.542 174.187 174.700 0.048 0.000 1.044 114 T CA -0.599 61.522 62.100 0.035 0.000 0.995 114 T CB 1.968 70.857 68.868 0.034 0.000 1.072 114 T HN 1.405 nan 8.240 nan 0.000 0.473 115 I N 2.724 123.344 120.570 0.083 0.000 2.377 115 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 115 I C 0.034 176.189 176.117 0.062 0.000 0.987 115 I CA -0.388 60.916 61.300 0.006 0.000 1.185 115 I CB 1.710 39.632 38.000 -0.129 0.000 1.341 115 I HN 1.008 nan 8.210 nan 0.000 0.455 116 T N 5.302 119.872 114.554 0.026 0.000 2.771 116 T HA 0.708 5.058 4.350 -0.000 0.000 0.281 116 T C -0.801 173.903 174.700 0.006 0.000 0.982 116 T CA -0.535 61.607 62.100 0.070 0.000 0.978 116 T CB 1.333 70.239 68.868 0.063 0.000 0.930 116 T HN 0.603 nan 8.240 nan 0.000 0.447 117 V N 2.724 122.671 119.914 0.055 0.000 3.225 117 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 117 V C -1.226 174.935 176.094 0.113 0.000 1.405 117 V CA -0.701 61.587 62.300 -0.019 0.000 1.038 117 V CB 2.060 33.729 31.823 -0.257 0.000 1.123 117 V HN 1.091 nan 8.190 nan 0.000 0.447 118 D N 3.638 124.081 120.400 0.072 0.000 2.692 118 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 118 D C 1.102 177.488 176.300 0.144 0.000 1.172 118 D CA 1.883 55.954 54.000 0.118 0.000 0.636 118 D CB -1.103 39.799 40.800 0.171 0.000 1.028 118 D HN 1.834 nan 8.370 nan 0.000 0.419 119 G N -1.577 107.287 108.800 0.106 0.000 2.184 119 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.264 119 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.264 119 G C 0.593 175.555 174.900 0.103 0.000 0.975 119 G CA 0.678 45.831 45.100 0.088 0.000 0.642 119 G HN 1.022 nan 8.290 nan 0.000 0.536 120 G N -2.092 106.806 108.800 0.162 0.000 2.949 120 G HA2 0.734 4.694 3.960 -0.000 0.000 0.285 120 G HA3 0.734 4.694 3.960 -0.000 0.000 0.285 120 G C -0.901 174.105 174.900 0.177 0.000 1.395 120 G CA 0.394 45.570 45.100 0.127 0.000 0.901 120 G HN 0.659 nan 8.290 nan 0.000 0.519 121 T N 0.294 114.896 114.554 0.079 0.000 2.807 121 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 121 T C -1.572 173.192 174.700 0.107 0.000 0.993 121 T CA 0.019 62.205 62.100 0.142 0.000 0.970 121 T CB 1.019 69.934 68.868 0.077 0.000 0.950 121 T HN 0.286 nan 8.240 nan 0.000 0.441 122 Y N 1.222 121.596 120.300 0.124 0.000 2.409 122 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 122 Y C 0.444 176.416 175.900 0.121 0.000 0.973 122 Y CA -1.277 56.932 58.100 0.180 0.000 1.064 122 Y CB 1.226 39.864 38.460 0.297 0.000 1.207 122 Y HN 0.542 nan 8.280 nan 0.000 0.452 123 D N 3.492 124.026 120.400 0.224 0.000 2.255 123 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 123 D C -0.197 176.102 176.300 -0.002 0.000 1.078 123 D CA 0.080 54.081 54.000 0.003 0.000 0.896 123 D CB 1.713 42.433 40.800 -0.133 0.000 1.194 123 D HN 0.388 nan 8.370 nan 0.000 0.429 124 I N 1.701 122.148 120.570 -0.205 0.000 2.460 124 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 124 I C -0.788 175.097 176.117 -0.385 0.000 0.989 124 I CA -0.726 60.547 61.300 -0.044 0.000 1.173 124 I CB 0.953 39.013 38.000 0.099 0.000 1.338 124 I HN 0.234 nan 8.210 nan 0.000 0.456 125 Y N 2.554 122.895 120.300 0.069 0.000 2.534 125 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 125 Y C -0.420 175.529 175.900 0.082 0.000 1.031 125 Y CA -0.883 57.227 58.100 0.017 0.000 1.022 125 Y CB 1.998 40.396 38.460 -0.104 0.000 1.292 125 Y HN 0.475 nan 8.280 nan 0.000 0.459 126 E N 1.599 121.927 120.200 0.214 0.000 2.224 126 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 126 E C -1.289 175.430 176.600 0.199 0.000 0.878 126 E CA -0.623 55.906 56.400 0.214 0.000 0.759 126 E CB 1.483 31.239 29.700 0.093 0.000 1.164 126 E HN 0.721 nan 8.360 nan 0.000 0.414 127 T N 1.112 115.814 114.554 0.247 0.000 2.907 127 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 127 T C -1.032 173.720 174.700 0.087 0.000 1.066 127 T CA -0.918 61.269 62.100 0.145 0.000 1.012 127 T CB 1.336 70.291 68.868 0.145 0.000 1.184 127 T HN 0.297 nan 8.240 nan 0.000 0.522 128 L N 0.832 122.064 121.223 0.015 0.000 2.346 128 L HA 0.689 5.029 4.340 -0.000 0.000 0.276 128 L C -0.619 176.168 176.870 -0.139 0.000 1.006 128 L CA -0.676 54.129 54.840 -0.059 0.000 0.817 128 L CB 1.504 43.541 42.059 -0.036 0.000 1.272 128 L HN 0.652 nan 8.230 nan 0.000 0.421 129 R N 4.281 124.592 120.500 -0.314 0.000 2.451 129 R HA 0.575 4.915 4.340 -0.000 0.000 0.307 129 R C -1.590 174.480 176.300 -0.383 0.000 0.965 129 R CA -0.695 55.151 56.100 -0.423 0.000 0.865 129 R CB 1.915 31.763 30.300 -0.753 0.000 1.174 129 R HN 0.401 nan 8.270 nan 0.000 0.455 130 V N 4.461 124.267 119.914 -0.180 0.000 2.334 130 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 130 V C 0.157 176.231 176.094 -0.032 0.000 1.016 130 V CA -0.977 61.271 62.300 -0.086 0.000 0.832 130 V CB 1.149 32.943 31.823 -0.049 0.000 0.999 130 V HN 0.775 nan 8.190 nan 0.000 0.439 131 N N 3.993 122.697 118.700 0.007 0.000 2.671 131 N HA -0.154 4.586 4.740 -0.000 0.000 0.261 131 N C -0.253 175.300 175.510 0.071 0.000 1.053 131 N CA 0.765 53.845 53.050 0.049 0.000 0.732 131 N CB -0.353 38.155 38.487 0.034 0.000 0.887 131 N HN 0.700 nan 8.380 nan 0.000 0.546 132 Q N -0.420 119.458 119.800 0.129 0.000 2.387 132 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 132 Q C -2.312 173.840 176.000 0.254 0.000 1.089 132 Q CA -1.762 54.150 55.803 0.181 0.000 0.824 132 Q CB 1.402 30.234 28.738 0.157 0.000 1.367 132 Q HN 0.053 nan 8.270 nan 0.000 0.443 133 P HA 0.010 nan 4.420 nan 0.000 0.265 133 P C -0.575 176.781 177.300 0.092 0.000 1.193 133 P CA 0.445 63.602 63.100 0.095 0.000 0.765 133 P CB 0.643 32.380 31.700 0.062 0.000 0.823 134 S N 1.815 117.439 115.700 -0.127 0.000 2.705 134 S HA 0.380 4.850 4.470 -0.000 0.000 0.280 134 S C 1.032 175.228 174.600 -0.673 0.000 1.174 134 S CA -0.749 57.184 58.200 -0.446 0.000 0.823 134 S CB 0.324 63.148 63.200 -0.626 0.000 1.162 134 S HN 0.300 nan 8.310 nan 0.000 0.487 135 I N -1.675 118.176 120.570 -1.197 0.000 2.567 135 I HA 0.229 4.399 4.170 -0.000 0.000 0.257 135 I C 1.075 176.780 176.117 -0.687 0.000 1.184 135 I CA 1.095 61.770 61.300 -1.042 0.000 1.451 135 I CB -0.340 36.677 38.000 -1.638 0.000 1.089 135 I HN 0.226 nan 8.210 nan 0.000 0.441 136 K N 1.950 121.979 120.400 -0.619 0.000 2.832 136 K HA 0.455 4.775 4.320 -0.000 0.000 0.211 136 K C 0.431 176.882 176.600 -0.247 0.000 1.112 136 K CA 0.166 56.225 56.287 -0.381 0.000 1.108 136 K CB -0.027 32.264 32.500 -0.348 0.000 0.899 136 K HN 0.566 nan 8.250 nan 0.000 0.464 137 G N 0.851 109.514 108.800 -0.230 0.000 2.725 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 137 G C -0.455 174.397 174.900 -0.080 0.000 1.357 137 G CA -0.864 44.158 45.100 -0.130 0.000 0.866 137 G HN 0.125 nan 8.290 nan 0.000 0.548 138 I N 1.735 122.294 120.570 -0.019 0.000 2.664 138 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 138 I C 1.171 177.324 176.117 0.060 0.000 1.154 138 I CA 1.158 62.482 61.300 0.039 0.000 1.402 138 I CB -0.584 37.440 38.000 0.040 0.000 1.395 138 I HN 1.265 nan 8.210 nan 0.000 0.545 139 A N 5.578 128.485 122.820 0.145 0.000 2.530 139 A HA 0.795 5.115 4.320 -0.000 0.000 0.288 139 A C -0.345 177.401 177.584 0.269 0.000 1.172 139 A CA -0.509 51.637 52.037 0.182 0.000 0.733 139 A CB 1.603 20.693 19.000 0.149 0.000 1.320 139 A HN 0.504 nan 8.150 nan 0.000 0.419 140 T N 1.437 116.116 114.554 0.208 0.000 2.770 140 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 140 T C -1.147 173.678 174.700 0.207 0.000 0.988 140 T CA 0.120 62.287 62.100 0.112 0.000 0.957 140 T CB -0.320 68.576 68.868 0.046 0.000 0.930 140 T HN 0.867 nan 8.240 nan 0.000 0.443 141 F N 0.713 120.686 119.950 0.038 0.000 2.686 141 F HA 0.703 5.230 4.527 0.000 0.000 0.311 141 F C -0.874 174.928 175.800 0.004 0.000 1.128 141 F CA -1.532 56.484 58.000 0.026 0.000 0.946 141 F CB 1.161 40.201 39.000 0.067 0.000 1.336 141 F HN 0.138 nan 8.300 nan 0.000 0.457 142 K N 1.275 121.740 120.400 0.108 0.000 2.087 142 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 142 K C -1.139 175.425 176.600 -0.059 0.000 0.988 142 K CA -0.911 55.377 56.287 0.001 0.000 0.915 142 K CB 1.389 33.920 32.500 0.051 0.000 1.043 142 K HN 0.720 nan 8.250 nan 0.000 0.457 143 Q N 1.464 121.244 119.800 -0.033 0.000 2.340 143 Q HA 0.319 4.659 4.340 -0.000 0.000 0.268 143 Q C -1.309 174.688 176.000 -0.005 0.000 1.031 143 Q CA -0.849 54.882 55.803 -0.120 0.000 0.804 143 Q CB 1.379 30.168 28.738 0.086 0.000 1.286 143 Q HN 0.377 nan 8.270 nan 0.000 0.448 144 Y N 0.600 120.661 120.300 -0.400 0.000 2.361 144 Y HA 0.459 5.009 4.550 -0.000 0.000 0.332 144 Y C -0.707 174.800 175.900 -0.654 0.000 1.101 144 Y CA -1.608 56.109 58.100 -0.639 0.000 1.137 144 Y CB 0.881 38.579 38.460 -1.269 0.000 1.207 144 Y HN 0.549 nan 8.280 nan 0.000 0.463 145 W N 0.390 121.573 121.300 -0.194 0.000 2.883 145 W HA 0.651 5.311 4.660 0.000 0.000 0.335 145 W C -0.756 175.958 176.519 0.325 0.000 1.083 145 W CA -0.554 56.857 57.345 0.110 0.000 1.233 145 W CB 2.102 31.623 29.460 0.102 0.000 1.412 145 W HN 0.222 nan 8.180 nan 0.000 0.490 146 S N 1.838 118.009 115.700 0.784 0.000 2.498 146 S HA 0.693 5.163 4.470 -0.000 0.000 0.317 146 S C -0.985 174.042 174.600 0.711 0.000 1.090 146 S CA -0.704 57.963 58.200 0.778 0.000 1.089 146 S CB 1.245 64.899 63.200 0.757 0.000 0.997 146 S HN 0.196 nan 8.310 nan 0.000 0.470 147 V N 3.985 124.270 119.914 0.618 0.000 2.444 147 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 147 V C 0.363 176.561 176.094 0.172 0.000 1.022 147 V CA -0.899 61.610 62.300 0.348 0.000 0.850 147 V CB 1.502 33.364 31.823 0.066 0.000 0.992 147 V HN 0.767 nan 8.190 nan 0.000 0.426 148 R N 2.770 123.270 120.500 0.000 0.000 2.643 148 R HA 0.237 4.577 4.340 -0.000 0.000 0.270 148 R C 1.337 177.638 176.300 0.001 0.000 1.061 148 R CA -0.096 55.774 56.100 -0.382 0.000 1.107 148 R CB 0.573 30.672 30.300 -0.334 0.000 0.999 148 R HN 0.618 nan 8.270 nan 0.000 0.460 149 R N 0.374 120.847 120.500 -0.044 0.000 2.090 149 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 149 R C 0.313 176.735 176.300 0.205 0.000 1.110 149 R CA 1.408 57.554 56.100 0.078 0.000 0.973 149 R CB 0.113 30.435 30.300 0.036 0.000 0.869 149 R HN 0.668 nan 8.270 nan 0.000 0.440 150 S N -0.125 115.662 115.700 0.144 0.000 2.568 150 S HA 0.385 4.855 4.470 -0.000 0.000 0.293 150 S C -0.804 173.798 174.600 0.003 0.000 1.089 150 S CA -1.137 57.137 58.200 0.123 0.000 0.945 150 S CB 2.547 65.780 63.200 0.055 0.000 1.077 150 S HN -0.069 nan 8.310 nan 0.000 0.485 151 K N 1.136 121.415 120.400 -0.202 0.000 2.401 151 K HA 0.261 4.581 4.320 -0.000 0.000 0.278 151 K C 0.117 176.648 176.600 -0.114 0.000 1.018 151 K CA 0.014 56.097 56.287 -0.341 0.000 0.981 151 K CB 0.431 32.631 32.500 -0.499 0.000 0.933 151 K HN 0.685 nan 8.250 nan 0.000 0.477 152 R N 0.700 121.175 120.500 -0.043 0.000 2.584 152 R HA 0.160 4.500 4.340 -0.000 0.000 0.276 152 R C -0.495 175.863 176.300 0.096 0.000 1.046 152 R CA -0.472 55.648 56.100 0.033 0.000 0.906 152 R CB 1.435 31.774 30.300 0.066 0.000 1.215 152 R HN 0.713 nan 8.270 nan 0.000 0.449 153 T N -0.925 113.681 114.554 0.088 0.000 3.231 153 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 153 T C -0.447 174.243 174.700 -0.016 0.000 1.001 153 T CA 0.186 62.377 62.100 0.151 0.000 0.920 153 T CB -0.110 68.851 68.868 0.154 0.000 1.140 153 T HN 0.581 nan 8.240 nan 0.000 0.525 154 S N -1.236 114.306 115.700 -0.263 0.000 2.552 154 S HA 0.882 5.352 4.470 -0.000 0.000 0.272 154 S C -0.143 174.137 174.600 -0.533 0.000 1.150 154 S CA -0.275 57.482 58.200 -0.738 0.000 0.849 154 S CB 1.547 64.546 63.200 -0.335 0.000 1.113 154 S HN 1.426 nan 8.310 nan 0.000 0.458 155 G N 0.524 108.962 108.800 -0.603 0.000 2.302 155 G HA2 0.363 4.323 3.960 -0.000 0.000 0.264 155 G HA3 0.363 4.323 3.960 -0.000 0.000 0.264 155 G C -1.138 173.708 174.900 -0.090 0.000 1.335 155 G CA -0.204 44.772 45.100 -0.206 0.000 0.982 155 G HN 1.105 nan 8.290 nan 0.000 0.473 156 T N 0.585 115.171 114.554 0.053 0.000 2.824 156 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 156 T C -0.066 174.743 174.700 0.182 0.000 0.995 156 T CA -0.038 62.133 62.100 0.118 0.000 1.009 156 T CB 1.275 70.184 68.868 0.069 0.000 0.955 156 T HN 0.502 nan 8.240 nan 0.000 0.452 157 I N 2.463 123.145 120.570 0.187 0.000 2.355 157 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 157 I C 0.269 176.412 176.117 0.044 0.000 0.999 157 I CA -0.452 60.925 61.300 0.130 0.000 1.163 157 I CB 1.526 39.582 38.000 0.094 0.000 1.316 157 I HN 0.546 nan 8.210 nan 0.000 0.454 158 S N 5.559 121.271 115.700 0.020 0.000 3.919 158 S HA 0.062 4.532 4.470 -0.000 0.000 0.245 158 S C 1.604 176.124 174.600 -0.135 0.000 1.344 158 S CA -0.538 57.628 58.200 -0.057 0.000 0.896 158 S CB 0.146 63.299 63.200 -0.078 0.000 1.557 158 S HN 0.495 nan 8.310 nan 0.000 0.468 159 V N 2.308 122.092 119.914 -0.217 0.000 2.277 159 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 159 V C 2.380 177.925 176.094 -0.914 0.000 1.067 159 V CA 2.297 64.287 62.300 -0.515 0.000 1.047 159 V CB -1.021 30.518 31.823 -0.472 0.000 0.649 159 V HN 0.701 nan 8.190 nan 0.000 0.447 160 S N 0.108 115.422 115.700 -0.644 0.000 2.399 160 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 160 S C 1.820 176.177 174.600 -0.405 0.000 1.022 160 S CA 1.416 59.286 58.200 -0.549 0.000 0.983 160 S CB -0.525 62.569 63.200 -0.176 0.000 0.803 160 S HN 0.647 nan 8.310 nan 0.000 0.480 161 N N 1.338 119.827 118.700 -0.351 0.000 2.104 161 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 161 N C 1.489 176.703 175.510 -0.494 0.000 1.024 161 N CA 1.253 54.096 53.050 -0.345 0.000 0.853 161 N CB -0.564 37.724 38.487 -0.332 0.000 1.008 161 N HN 0.547 nan 8.380 nan 0.000 0.424 162 H N -0.370 118.325 119.070 -0.625 0.000 2.290 162 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 162 H C 1.659 176.370 175.328 -1.029 0.000 1.087 162 H CA 1.258 56.782 56.048 -0.874 0.000 1.291 162 H CB -0.348 28.822 29.762 -0.987 0.000 1.369 162 H HN 0.174 nan 8.280 nan 0.000 0.492 163 F N 1.331 120.726 119.950 -0.924 0.000 2.065 163 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 163 F C 2.697 178.234 175.800 -0.439 0.000 1.112 163 F CA 0.854 58.368 58.000 -0.811 0.000 1.212 163 F CB -1.110 37.269 39.000 -1.035 0.000 0.975 163 F HN 0.041 nan 8.300 nan 0.000 0.476 164 R N 0.076 120.515 120.500 -0.102 0.000 2.112 164 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 164 R C 2.358 178.627 176.300 -0.052 0.000 1.137 164 R CA 1.785 57.876 56.100 -0.015 0.000 0.944 164 R CB -0.937 29.341 30.300 -0.037 0.000 0.857 164 R HN 0.300 nan 8.270 nan 0.000 0.435 165 A N 0.416 123.144 122.820 -0.152 0.000 1.933 165 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 165 A C 1.738 179.356 177.584 0.056 0.000 1.175 165 A CA 1.187 53.169 52.037 -0.092 0.000 0.628 165 A CB -0.688 18.212 19.000 -0.168 0.000 0.814 165 A HN 0.401 nan 8.150 nan 0.000 0.444 166 W N 0.564 121.837 121.300 -0.046 0.000 2.354 166 W HA -0.108 4.552 4.660 0.000 0.000 0.315 166 W C 2.251 178.685 176.519 -0.142 0.000 1.206 166 W CA 0.962 58.227 57.345 -0.133 0.000 1.290 166 W CB -1.352 27.997 29.460 -0.186 0.000 1.152 166 W HN 0.535 nan 8.180 nan 0.000 0.489 167 E N -0.092 120.194 120.200 0.143 0.000 2.130 167 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 167 E C 1.768 178.398 176.600 0.049 0.000 0.998 167 E CA 1.048 57.499 56.400 0.087 0.000 0.806 167 E CB -0.778 28.991 29.700 0.116 0.000 0.738 167 E HN 0.382 nan 8.360 nan 0.000 0.459 168 N N 0.730 119.456 118.700 0.043 0.000 2.289 168 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 168 N C 1.332 176.850 175.510 0.013 0.000 1.016 168 N CA 0.681 53.744 53.050 0.022 0.000 0.872 168 N CB 0.103 38.595 38.487 0.010 0.000 0.973 168 N HN 0.178 nan 8.380 nan 0.000 0.433 169 L N -0.069 121.164 121.223 0.016 0.000 2.728 169 L HA 0.223 4.563 4.340 -0.000 0.000 0.235 169 L C 0.993 177.847 176.870 -0.026 0.000 1.197 169 L CA -0.100 54.737 54.840 -0.005 0.000 0.992 169 L CB 0.102 42.159 42.059 -0.003 0.000 1.263 169 L HN 0.081 nan 8.230 nan 0.000 0.484 170 G N 0.627 109.418 108.800 -0.016 0.000 2.176 170 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 170 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 170 G C 0.165 175.035 174.900 -0.050 0.000 1.024 170 G CA 0.006 45.095 45.100 -0.018 0.000 0.755 170 G HN 0.343 nan 8.290 nan 0.000 0.507 171 M N 2.212 121.740 119.600 -0.120 0.000 2.289 171 M HA 0.226 4.706 4.480 -0.000 0.000 0.354 171 M C 0.694 176.934 176.300 -0.100 0.000 1.210 171 M CA -0.470 54.654 55.300 -0.293 0.000 1.174 171 M CB 0.318 32.424 32.600 -0.823 0.000 1.297 171 M HN 0.422 nan 8.290 nan 0.000 0.423 172 N N 3.631 122.382 118.700 0.085 0.000 2.525 172 N HA 0.323 5.063 4.740 -0.000 0.000 0.271 172 N C -0.876 174.780 175.510 0.244 0.000 1.194 172 N CA -0.047 53.089 53.050 0.144 0.000 0.964 172 N CB 1.313 39.858 38.487 0.096 0.000 1.126 172 N HN 0.477 nan 8.380 nan 0.000 0.452 173 M N 1.111 120.813 119.600 0.170 0.000 2.404 173 M HA 0.324 4.804 4.480 -0.000 0.000 0.338 173 M C 0.800 177.133 176.300 0.055 0.000 1.150 173 M CA -0.571 54.794 55.300 0.109 0.000 1.016 173 M CB 1.912 34.530 32.600 0.030 0.000 1.672 173 M HN 0.822 nan 8.290 nan 0.000 0.448 174 G N 2.289 111.099 108.800 0.017 0.000 2.714 174 G HA2 0.403 4.363 3.960 -0.000 0.000 0.197 174 G HA3 0.403 4.363 3.960 -0.000 0.000 0.197 174 G C -0.743 174.159 174.900 0.003 0.000 1.449 174 G CA -0.513 44.596 45.100 0.014 0.000 1.065 174 G HN 0.576 nan 8.290 nan 0.000 0.575 175 K N 0.266 120.671 120.400 0.008 0.000 2.172 175 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 175 K C -0.052 176.561 176.600 0.023 0.000 1.013 175 K CA -0.552 55.734 56.287 -0.001 0.000 0.913 175 K CB 1.221 33.723 32.500 0.003 0.000 1.055 175 K HN 0.070 nan 8.250 nan 0.000 0.461 176 M N 3.334 122.907 119.600 -0.044 0.000 2.338 176 M HA -0.093 4.387 4.480 -0.000 0.000 0.360 176 M C 0.491 176.897 176.300 0.177 0.000 1.547 176 M CA 0.658 55.935 55.300 -0.038 0.000 1.001 176 M CB -0.574 31.738 32.600 -0.481 0.000 2.008 176 M HN 0.675 nan 8.290 nan 0.000 0.464 177 Y N 1.941 122.354 120.300 0.189 0.000 2.558 177 Y HA 0.333 4.883 4.550 0.000 0.000 0.273 177 Y C 0.309 176.402 175.900 0.323 0.000 1.100 177 Y CA 0.437 58.664 58.100 0.211 0.000 1.276 177 Y CB 0.807 39.312 38.460 0.075 0.000 1.196 177 Y HN 0.711 nan 8.280 nan 0.000 0.527 178 E N 0.216 120.706 120.200 0.482 0.000 2.400 178 E HA 0.438 4.788 4.350 -0.000 0.000 0.285 178 E C -2.330 174.525 176.600 0.426 0.000 1.005 178 E CA -0.625 55.968 56.400 0.321 0.000 0.816 178 E CB 1.900 31.749 29.700 0.249 0.000 1.220 178 E HN -0.080 nan 8.360 nan 0.000 0.426 179 V N 2.537 122.681 119.914 0.383 0.000 2.638 179 V HA 0.970 5.090 4.120 -0.000 0.000 0.306 179 V C -1.509 174.713 176.094 0.214 0.000 1.052 179 V CA 0.198 62.718 62.300 0.366 0.000 0.885 179 V CB 1.384 33.502 31.823 0.492 0.000 0.999 179 V HN 0.813 nan 8.190 nan 0.000 0.424 180 A N 6.344 129.272 122.820 0.179 0.000 2.574 180 A HA 0.697 5.016 4.320 -0.000 0.000 0.297 180 A C -1.425 176.257 177.584 0.162 0.000 1.062 180 A CA -0.604 51.538 52.037 0.176 0.000 0.686 180 A CB 1.832 20.935 19.000 0.171 0.000 1.285 180 A HN 0.963 nan 8.150 nan 0.000 0.403 181 L N 2.231 123.555 121.223 0.168 0.000 2.361 181 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 181 L C -0.630 176.355 176.870 0.193 0.000 1.113 181 L CA 0.735 55.645 54.840 0.116 0.000 0.849 181 L CB 0.486 42.596 42.059 0.085 0.000 1.155 181 L HN 0.816 nan 8.230 nan 0.000 0.452 182 T N 4.259 118.891 114.554 0.131 0.000 2.841 182 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 182 T C -0.442 174.351 174.700 0.156 0.000 1.000 182 T CA -0.396 61.788 62.100 0.141 0.000 0.977 182 T CB 2.248 71.132 68.868 0.027 0.000 0.979 182 T HN 0.324 nan 8.240 nan 0.000 0.446 183 V N 3.010 123.072 119.914 0.246 0.000 2.370 183 V HA 0.508 4.628 4.120 -0.000 0.000 0.283 183 V C 0.055 176.188 176.094 0.065 0.000 1.023 183 V CA -0.684 61.743 62.300 0.213 0.000 0.857 183 V CB 1.357 33.381 31.823 0.336 0.000 0.985 183 V HN 0.892 nan 8.190 nan 0.000 0.443 184 E N 3.341 123.541 120.200 0.000 0.000 2.199 184 E HA 0.727 5.077 4.350 -0.000 0.000 0.269 184 E C -0.290 176.111 176.600 -0.331 0.000 0.899 184 E CA -0.591 55.700 56.400 -0.181 0.000 0.772 184 E CB 2.087 31.784 29.700 -0.006 0.000 1.155 184 E HN 0.790 nan 8.360 nan 0.000 0.408 185 G N 2.747 111.223 108.800 -0.541 0.000 2.513 185 G HA2 0.474 4.434 3.960 -0.000 0.000 0.317 185 G HA3 0.474 4.434 3.960 -0.000 0.000 0.317 185 G C -1.886 172.794 174.900 -0.367 0.000 1.277 185 G CA -0.384 44.430 45.100 -0.478 0.000 0.955 185 G HN 0.403 nan 8.290 nan 0.000 0.484 186 Y N 1.540 121.787 120.300 -0.088 0.000 2.332 186 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 186 Y C 0.650 176.570 175.900 0.032 0.000 0.978 186 Y CA -0.455 57.627 58.100 -0.031 0.000 1.205 186 Y CB 1.600 40.032 38.460 -0.046 0.000 1.131 186 Y HN 0.765 nan 8.280 nan 0.000 0.462 187 Q N 1.656 121.582 119.800 0.209 0.000 2.452 187 Q HA -0.186 4.154 4.340 -0.000 0.000 0.318 187 Q C -0.505 175.592 176.000 0.161 0.000 1.386 187 Q CA 1.024 56.922 55.803 0.157 0.000 0.872 187 Q CB -2.002 26.810 28.738 0.124 0.000 1.151 187 Q HN 0.595 nan 8.270 nan 0.000 0.417 188 S N -2.069 113.767 115.700 0.227 0.000 2.656 188 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 188 S C -0.563 174.196 174.600 0.264 0.000 1.168 188 S CA -0.461 57.889 58.200 0.250 0.000 0.817 188 S CB 2.559 65.972 63.200 0.355 0.000 1.146 188 S HN 0.211 nan 8.310 nan 0.000 0.475 189 S N -1.095 114.615 115.700 0.017 0.000 2.715 189 S HA 1.059 5.529 4.470 -0.000 0.000 0.307 189 S C 0.144 174.213 174.600 -0.886 0.000 1.119 189 S CA -0.261 57.694 58.200 -0.409 0.000 0.937 189 S CB 1.314 64.359 63.200 -0.259 0.000 1.150 189 S HN 1.811 nan 8.310 nan 0.000 0.521 190 G N 0.422 108.324 108.800 -1.497 0.000 2.341 190 G HA2 0.461 4.421 3.960 -0.000 0.000 0.293 190 G HA3 0.461 4.421 3.960 -0.000 0.000 0.293 190 G C -1.439 172.566 174.900 -1.492 0.000 1.298 190 G CA -0.097 44.176 45.100 -1.379 0.000 0.868 190 G HN 1.378 nan 8.290 nan 0.000 0.540 191 S N -1.528 113.675 115.700 -0.828 0.000 2.556 191 S HA 0.974 5.444 4.470 -0.000 0.000 0.271 191 S C -0.566 174.048 174.600 0.024 0.000 1.135 191 S CA 0.134 58.152 58.200 -0.304 0.000 0.858 191 S CB 1.826 64.909 63.200 -0.195 0.000 1.114 191 S HN 2.516 nan 8.310 nan 0.000 0.468 192 A N 1.504 124.444 122.820 0.201 0.000 2.408 192 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 192 A C -1.095 176.524 177.584 0.058 0.000 1.040 192 A CA -0.679 51.501 52.037 0.237 0.000 0.707 192 A CB 1.232 20.497 19.000 0.441 0.000 1.235 192 A HN 0.833 nan 8.150 nan 0.000 0.418 193 N N 1.838 120.563 118.700 0.041 0.000 2.469 193 N HA 0.438 5.178 4.740 -0.000 0.000 0.253 193 N C -1.290 174.153 175.510 -0.111 0.000 0.970 193 N CA -0.215 52.822 53.050 -0.021 0.000 0.940 193 N CB 1.429 39.956 38.487 0.067 0.000 1.128 193 N HN 0.252 nan 8.380 nan 0.000 0.503 194 V N 6.444 126.144 119.914 -0.357 0.000 2.258 194 V HA 0.104 4.224 4.120 -0.000 0.000 0.258 194 V C 0.291 176.206 176.094 -0.299 0.000 1.121 194 V CA -0.496 61.515 62.300 -0.481 0.000 0.942 194 V CB -0.921 30.357 31.823 -0.909 0.000 1.170 194 V HN 0.710 nan 8.190 nan 0.000 0.487 195 Y N 1.919 122.158 120.300 -0.102 0.000 2.561 195 Y HA 0.358 4.908 4.550 -0.000 0.000 0.291 195 Y C 1.024 176.899 175.900 -0.042 0.000 1.141 195 Y CA 0.100 58.163 58.100 -0.061 0.000 1.303 195 Y CB 0.138 38.575 38.460 -0.038 0.000 1.015 195 Y HN 0.478 nan 8.280 nan 0.000 0.547 196 S N 0.852 116.434 115.700 -0.196 0.000 2.572 196 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 196 S C -1.813 172.748 174.600 -0.066 0.000 1.150 196 S CA -0.771 57.390 58.200 -0.065 0.000 0.944 196 S CB 1.143 64.349 63.200 0.010 0.000 1.071 196 S HN 0.404 nan 8.310 nan 0.000 0.479 197 N N 2.473 121.163 118.700 -0.016 0.000 3.112 197 N HA 0.256 4.996 4.740 -0.000 0.000 0.231 197 N C -1.918 173.607 175.510 0.024 0.000 1.385 197 N CA -0.110 52.949 53.050 0.016 0.000 0.790 197 N CB 1.322 39.785 38.487 -0.040 0.000 1.563 197 N HN 0.453 nan 8.380 nan 0.000 0.613 198 T N 2.744 117.377 114.554 0.131 0.000 2.786 198 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 198 T C -0.624 174.224 174.700 0.247 0.000 0.992 198 T CA -0.416 61.816 62.100 0.219 0.000 0.954 198 T CB 0.975 69.936 68.868 0.156 0.000 0.934 198 T HN 0.369 nan 8.240 nan 0.000 0.440 199 L N 4.482 125.910 121.223 0.343 0.000 2.276 199 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 199 L C -0.086 176.868 176.870 0.140 0.000 1.061 199 L CA -0.113 54.860 54.840 0.221 0.000 0.807 199 L CB 0.319 42.508 42.059 0.216 0.000 1.177 199 L HN 0.491 nan 8.230 nan 0.000 0.429 200 R N 5.830 126.394 120.500 0.107 0.000 2.445 200 R HA 0.580 4.920 4.340 -0.000 0.000 0.308 200 R C -1.076 175.265 176.300 0.068 0.000 0.961 200 R CA -0.712 55.433 56.100 0.076 0.000 0.862 200 R CB 1.589 31.927 30.300 0.065 0.000 1.144 200 R HN 0.645 nan 8.270 nan 0.000 0.447 201 I N 3.576 124.183 120.570 0.061 0.000 2.355 201 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 201 I C -0.130 176.013 176.117 0.043 0.000 0.999 201 I CA -0.584 60.754 61.300 0.065 0.000 1.163 201 I CB 1.312 39.365 38.000 0.088 0.000 1.316 201 I HN 0.642 nan 8.210 nan 0.000 0.454 202 N N 5.425 124.144 118.700 0.033 0.000 2.714 202 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 202 N C 1.014 176.537 175.510 0.022 0.000 1.024 202 N CA 0.996 54.059 53.050 0.022 0.000 0.726 202 N CB -0.914 37.584 38.487 0.019 0.000 0.908 202 N HN 1.188 nan 8.380 nan 0.000 0.542 203 G N -0.620 108.194 108.800 0.024 0.000 2.205 203 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 203 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 203 G C 0.173 175.091 174.900 0.030 0.000 0.977 203 G CA 0.826 45.942 45.100 0.026 0.000 0.652 203 G HN 0.608 nan 8.290 nan 0.000 0.539 204 N N 1.823 120.542 118.700 0.032 0.000 2.645 204 N HA 0.511 5.251 4.740 -0.000 0.000 0.233 204 N C -1.860 173.671 175.510 0.034 0.000 1.058 204 N CA -1.368 51.700 53.050 0.030 0.000 0.942 204 N CB 1.166 39.669 38.487 0.025 0.000 1.210 204 N HN 0.144 nan 8.380 nan 0.000 0.512 205 P HA -0.073 nan 4.420 nan 0.000 0.273 205 P C -0.549 176.764 177.300 0.021 0.000 1.248 205 P CA -0.087 63.046 63.100 0.056 0.000 0.817 205 P CB 0.645 32.386 31.700 0.070 0.000 0.995 206 L N 0.000 121.234 121.223 0.018 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 206 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 206 L CB 0.000 41.809 42.059 -0.417 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502