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 1wtg_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.031 0.000 1.063 16 I CA 0.000 61.322 61.300 0.036 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 4.352 124.292 119.914 0.042 0.000 2.370 17 V HA 0.682 4.813 4.120 0.017 0.000 0.279 17 V C 1.102 177.209 176.094 0.023 0.000 1.029 17 V CA 0.526 62.843 62.300 0.029 0.000 0.870 17 V CB 1.184 33.026 31.823 0.031 0.000 0.984 17 V HN 1.150 nan 8.190 nan 0.000 0.451 18 G N 3.695 112.497 108.800 0.003 0.000 2.143 18 G HA2 -0.149 3.821 3.960 0.017 0.000 0.248 18 G HA3 -0.149 3.821 3.960 0.017 0.000 0.248 18 G C 0.469 175.362 174.900 -0.011 0.000 0.991 18 G CA 0.204 45.295 45.100 -0.015 0.000 0.689 18 G HN 1.261 nan 8.290 nan 0.000 0.522 19 G N -0.974 107.826 108.800 0.000 0.000 2.736 19 G HA2 0.746 4.717 3.960 0.017 0.000 0.229 19 G HA3 0.746 4.717 3.960 0.017 0.000 0.229 19 G C -0.124 174.767 174.900 -0.014 0.000 1.380 19 G CA -0.321 44.779 45.100 -0.001 0.000 1.040 19 G HN 0.473 nan 8.290 nan 0.000 0.568 20 K N -1.532 118.855 120.400 -0.021 0.000 2.495 20 K HA 0.481 4.811 4.320 0.017 0.000 0.268 20 K C -1.116 175.463 176.600 -0.034 0.000 1.008 20 K CA -0.845 55.428 56.287 -0.024 0.000 0.882 20 K CB 2.528 35.016 32.500 -0.020 0.000 1.443 20 K HN 0.223 nan 8.250 nan 0.000 0.447 21 V N 1.280 121.180 119.914 -0.024 0.000 2.673 21 V HA -0.065 4.066 4.120 0.017 0.000 0.303 21 V C 0.179 176.264 176.094 -0.015 0.000 1.046 21 V CA -0.334 61.954 62.300 -0.020 0.000 1.126 21 V CB 0.790 32.626 31.823 0.022 0.000 0.934 21 V HN 0.785 nan 8.190 nan 0.000 0.487 22 c N 8.853 127.435 118.600 -0.030 0.000 2.442 22 c HA 0.376 4.956 4.570 0.017 0.000 0.362 22 c C -1.928 172.167 174.090 0.008 0.000 1.242 22 c CA -1.928 54.368 56.329 -0.054 0.000 1.741 22 c CB -0.329 42.106 42.510 -0.124 0.000 2.378 22 c HN 0.783 nan 8.230 nan 0.000 0.549 23 P HA -0.037 nan 4.420 nan 0.000 0.261 23 P C -0.531 176.652 177.300 -0.195 0.000 1.173 23 P CA 0.476 63.526 63.100 -0.082 0.000 0.760 23 P CB 0.380 32.027 31.700 -0.087 0.000 0.783 24 K N 3.095 123.227 120.400 -0.445 0.000 2.477 24 K HA 0.036 4.366 4.320 0.017 0.000 0.275 24 K C 1.250 177.722 176.600 -0.214 0.000 1.054 24 K CA 1.243 57.193 56.287 -0.562 0.000 1.135 24 K CB -0.913 31.174 32.500 -0.688 0.000 0.854 24 K HN 0.783 nan 8.250 nan 0.000 0.484 25 G N 3.592 112.301 108.800 -0.152 0.000 2.234 25 G HA2 -0.255 3.716 3.960 0.017 0.000 0.235 25 G HA3 -0.255 3.716 3.960 0.017 0.000 0.235 25 G C 0.522 175.215 174.900 -0.345 0.000 0.997 25 G CA 0.304 45.252 45.100 -0.253 0.000 0.623 25 G HN 0.754 nan 8.290 nan 0.000 0.514 26 E N -0.801 119.214 120.200 -0.309 0.000 2.489 26 E HA 0.216 4.576 4.350 0.017 0.000 0.193 26 E C 0.430 176.719 176.600 -0.518 0.000 1.057 26 E CA 0.608 56.790 56.400 -0.364 0.000 0.866 26 E CB 0.241 29.791 29.700 -0.250 0.000 0.916 26 E HN 0.436 nan 8.360 nan 0.000 0.500 27 c N 1.790 120.078 118.600 -0.521 0.000 3.114 27 c HA 0.190 4.770 4.570 0.017 0.000 0.215 27 c C -1.224 172.433 174.090 -0.721 0.000 1.759 27 c CA -1.054 54.885 56.329 -0.649 0.000 1.455 27 c CB 0.126 42.421 42.510 -0.359 0.000 2.528 27 c HN 0.300 nan 8.230 nan 0.000 0.511 28 P HA -0.120 nan 4.420 nan 0.000 0.221 28 P C 0.804 177.885 177.300 -0.365 0.000 1.145 28 P CA 1.548 64.297 63.100 -0.585 0.000 0.795 28 P CB -0.002 31.359 31.700 -0.565 0.000 0.775 29 W N -0.506 120.784 121.300 -0.017 0.000 3.256 29 W HA 0.392 5.065 4.660 0.021 0.000 0.269 29 W C 0.725 177.278 176.519 0.056 0.000 1.310 29 W CA -0.721 56.641 57.345 0.028 0.000 1.673 29 W CB -1.621 27.854 29.460 0.025 0.000 1.115 29 W HN -0.114 nan 8.180 nan 0.000 0.686 30 Q N 2.143 122.014 119.800 0.119 0.000 2.311 30 Q HA 0.302 4.652 4.340 0.017 0.000 0.272 30 Q C -0.661 175.483 176.000 0.241 0.000 1.012 30 Q CA 0.183 56.085 55.803 0.165 0.000 0.891 30 Q CB 0.975 29.709 28.738 -0.008 0.000 1.201 30 Q HN 0.104 nan 8.270 nan 0.000 0.391 31 V N 5.096 125.178 119.914 0.281 0.000 2.628 31 V HA 0.474 4.604 4.120 0.017 0.000 0.306 31 V C -0.903 175.398 176.094 0.346 0.000 1.045 31 V CA -1.038 61.428 62.300 0.276 0.000 0.905 31 V CB 1.678 33.630 31.823 0.216 0.000 0.997 31 V HN 0.784 nan 8.190 nan 0.000 0.436 32 L N 5.441 126.801 121.223 0.229 0.000 2.305 32 L HA 0.623 4.973 4.340 0.017 0.000 0.284 32 L C -0.875 176.016 176.870 0.035 0.000 1.013 32 L CA 0.127 55.017 54.840 0.083 0.000 0.819 32 L CB 1.067 42.945 42.059 -0.300 0.000 1.227 32 L HN 0.538 nan 8.230 nan 0.000 0.417 33 L N 6.275 127.523 121.223 0.041 0.000 2.295 33 L HA 0.580 4.930 4.340 0.017 0.000 0.285 33 L C -0.726 176.131 176.870 -0.023 0.000 1.035 33 L CA -0.517 54.342 54.840 0.030 0.000 0.806 33 L CB 1.531 43.621 42.059 0.053 0.000 1.214 33 L HN 0.579 nan 8.230 nan 0.000 0.426 34 L N 3.573 124.785 121.223 -0.019 0.000 2.354 34 L HA 0.757 5.107 4.340 0.017 0.000 0.264 34 L C -0.482 176.370 176.870 -0.031 0.000 1.008 34 L CA -0.748 54.067 54.840 -0.043 0.000 0.819 34 L CB 2.428 44.456 42.059 -0.051 0.000 1.339 34 L HN 0.328 nan 8.230 nan 0.000 0.420 38 G N 0.561 109.339 108.800 -0.038 0.000 2.184 38 G HA2 -0.242 3.728 3.960 0.017 0.000 0.264 38 G HA3 -0.242 3.728 3.960 0.017 0.000 0.264 38 G C 0.263 175.133 174.900 -0.050 0.000 0.975 38 G CA 0.457 45.533 45.100 -0.039 0.000 0.642 38 G HN 0.738 nan 8.290 nan 0.000 0.536 39 A N -0.150 122.638 122.820 -0.054 0.000 2.306 39 A HA 0.745 5.075 4.320 0.017 0.000 0.314 39 A C 0.488 178.029 177.584 -0.072 0.000 1.164 39 A CA 0.364 52.365 52.037 -0.061 0.000 0.822 39 A CB 0.686 19.653 19.000 -0.055 0.000 1.130 39 A HN 0.673 nan 8.150 nan 0.000 0.496 40 Q N 0.841 120.593 119.800 -0.080 0.000 2.263 40 Q HA 0.182 4.532 4.340 0.017 0.000 0.289 40 Q C 0.032 175.991 176.000 -0.068 0.000 1.061 40 Q CA 0.131 55.882 55.803 -0.086 0.000 0.927 40 Q CB 0.450 29.137 28.738 -0.086 0.000 1.154 40 Q HN 0.761 nan 8.270 nan 0.000 0.378 41 L N 4.021 125.201 121.223 -0.071 0.000 2.614 41 L HA 0.400 4.751 4.340 0.017 0.000 0.185 41 L C -0.539 176.275 176.870 -0.094 0.000 1.098 41 L CA 0.794 55.577 54.840 -0.096 0.000 0.852 41 L CB 1.085 43.063 42.059 -0.134 0.000 1.213 41 L HN 0.784 nan 8.230 nan 0.000 0.491 42 c N -1.888 116.672 118.600 -0.067 0.000 3.284 42 c HA 0.735 5.315 4.570 0.017 0.000 0.348 42 c C 0.367 174.496 174.090 0.065 0.000 1.448 42 c CA -0.599 55.706 56.329 -0.039 0.000 1.223 42 c CB 0.937 43.345 42.510 -0.170 0.000 1.588 42 c HN 0.556 nan 8.230 nan 0.000 0.451 43 G N -0.541 108.321 108.800 0.103 0.000 2.613 43 G HA2 0.799 4.769 3.960 0.017 0.000 0.303 43 G HA3 0.799 4.769 3.960 0.017 0.000 0.303 43 G C -0.362 174.633 174.900 0.157 0.000 1.312 43 G CA 0.203 45.417 45.100 0.190 0.000 1.036 43 G HN 1.512 nan 8.290 nan 0.000 0.513 44 G N -2.309 106.609 108.800 0.196 0.000 2.506 44 G HA2 0.542 4.513 3.960 0.017 0.000 0.292 44 G HA3 0.542 4.513 3.960 0.017 0.000 0.292 44 G C -1.434 173.595 174.900 0.216 0.000 1.425 44 G CA -0.369 44.847 45.100 0.193 0.000 0.788 44 G HN 0.715 nan 8.290 nan 0.000 0.490 45 T N 0.599 115.283 114.554 0.216 0.000 2.879 45 T HA 0.489 4.849 4.350 0.017 0.000 0.290 45 T C -0.716 174.124 174.700 0.234 0.000 0.993 45 T CA -0.357 61.884 62.100 0.236 0.000 0.975 45 T CB 1.703 70.690 68.868 0.198 0.000 0.981 45 T HN 0.566 nan 8.240 nan 0.000 0.439 46 L N 5.126 126.507 121.223 0.264 0.000 2.331 46 L HA 0.525 4.875 4.340 0.017 0.000 0.278 46 L C 0.784 177.792 176.870 0.230 0.000 1.106 46 L CA 0.068 55.054 54.840 0.242 0.000 0.824 46 L CB 0.297 42.498 42.059 0.237 0.000 1.142 46 L HN 0.797 nan 8.230 nan 0.000 0.443 47 I N 0.425 121.125 120.570 0.218 0.000 4.240 47 I HA 0.490 4.670 4.170 0.017 0.000 0.331 47 I C -0.492 175.737 176.117 0.186 0.000 1.381 47 I CA -0.331 61.078 61.300 0.182 0.000 1.136 47 I CB -0.012 38.086 38.000 0.163 0.000 1.137 47 I HN 0.701 nan 8.210 nan 0.000 0.411 48 N N -0.915 117.913 118.700 0.213 0.000 3.355 48 N HA 0.046 4.797 4.740 0.017 0.000 0.238 48 N C 0.523 176.135 175.510 0.171 0.000 1.466 48 N CA 0.005 53.173 53.050 0.196 0.000 0.882 48 N CB 0.347 38.971 38.487 0.229 0.000 1.406 48 N HN -0.046 nan 8.380 nan 0.000 0.500 49 T N -2.206 112.423 114.554 0.126 0.000 2.897 49 T HA -0.016 4.344 4.350 0.017 0.000 0.271 49 T C 1.154 175.865 174.700 0.019 0.000 1.084 49 T CA 1.357 63.501 62.100 0.073 0.000 1.123 49 T CB -0.539 68.358 68.868 0.048 0.000 0.865 49 T HN 0.516 nan 8.240 nan 0.000 0.496 50 I N -2.323 118.241 120.570 -0.010 0.000 4.187 50 I HA 0.352 4.532 4.170 0.017 0.000 0.326 50 I C -0.103 175.787 176.117 -0.378 0.000 1.302 50 I CA -0.612 60.542 61.300 -0.243 0.000 1.196 50 I CB 0.504 38.257 38.000 -0.412 0.000 1.095 50 I HN 0.186 nan 8.210 nan 0.000 0.411 51 W N 0.762 122.094 121.300 0.054 0.000 2.573 51 W HA 0.607 5.278 4.660 0.018 0.000 0.326 51 W C -0.693 175.877 176.519 0.084 0.000 1.049 51 W CA -0.739 56.641 57.345 0.059 0.000 1.220 51 W CB 1.459 30.948 29.460 0.047 0.000 1.373 51 W HN -0.456 nan 8.180 nan 0.000 0.507 52 V N 3.575 123.695 119.914 0.342 0.000 2.588 52 V HA 0.437 4.567 4.120 0.017 0.000 0.304 52 V C -0.607 175.645 176.094 0.263 0.000 1.042 52 V CA -1.128 61.329 62.300 0.261 0.000 0.877 52 V CB 1.794 33.740 31.823 0.205 0.000 0.996 52 V HN 0.285 nan 8.190 nan 0.000 0.425 53 V N 3.928 123.980 119.914 0.230 0.000 2.370 53 V HA 0.655 4.785 4.120 0.017 0.000 0.279 53 V C 0.274 176.483 176.094 0.193 0.000 1.029 53 V CA 0.262 62.685 62.300 0.206 0.000 0.870 53 V CB 1.456 33.390 31.823 0.185 0.000 0.984 53 V HN 0.959 nan 8.190 nan 0.000 0.451 54 S N 3.331 119.146 115.700 0.192 0.000 2.971 54 S HA 0.912 5.393 4.470 0.017 0.000 0.320 54 S C -0.478 174.191 174.600 0.115 0.000 1.111 54 S CA 0.053 58.356 58.200 0.171 0.000 0.870 54 S CB 1.791 65.135 63.200 0.238 0.000 1.331 54 S HN 1.018 nan 8.310 nan 0.000 0.635 55 A N 0.378 123.220 122.820 0.037 0.000 2.317 55 A HA 0.774 5.104 4.320 0.017 0.000 0.327 55 A C 0.997 178.536 177.584 -0.075 0.000 1.178 55 A CA 0.054 52.052 52.037 -0.064 0.000 0.817 55 A CB 0.729 19.627 19.000 -0.168 0.000 1.189 55 A HN 1.203 nan 8.150 nan 0.000 0.489 56 A N 1.296 124.021 122.820 -0.159 0.000 1.908 56 A HA -0.183 4.147 4.320 0.017 0.000 0.218 56 A C 1.824 179.256 177.584 -0.252 0.000 1.181 56 A CA 1.905 53.773 52.037 -0.282 0.000 0.627 56 A CB -1.145 17.270 19.000 -0.974 0.000 0.818 56 A HN 1.147 nan 8.150 nan 0.000 0.445 57 H N -1.447 117.470 119.070 -0.255 0.000 2.543 57 H HA -0.109 4.457 4.556 0.017 0.000 0.286 57 H C 1.707 176.993 175.328 -0.070 0.000 1.037 57 H CA 1.376 57.427 56.048 0.006 0.000 1.250 57 H CB -0.800 29.026 29.762 0.106 0.000 1.373 57 H HN 0.419 nan 8.280 nan 0.000 0.580 58 c N 0.781 118.979 118.600 -0.670 0.000 2.437 58 c HA 0.049 4.629 4.570 0.017 0.000 0.283 58 c C 0.587 174.178 174.090 -0.832 0.000 1.424 58 c CA 0.111 55.947 56.329 -0.823 0.000 1.782 58 c CB -1.491 40.365 42.510 -1.091 0.000 1.833 58 c HN 0.312 nan 8.230 nan 0.000 0.532 59 F N 0.561 120.489 119.950 -0.036 0.000 2.507 59 F HA 0.330 4.867 4.527 0.017 0.000 0.327 59 F C 0.518 176.371 175.800 0.088 0.000 1.068 59 F CA -1.234 56.767 58.000 0.002 0.000 0.965 59 F CB 0.091 39.181 39.000 0.150 0.000 1.192 59 F HN -0.107 nan 8.300 nan 0.000 0.476 60 N N 1.960 120.542 118.700 -0.197 0.000 3.044 60 N HA -0.246 4.504 4.740 0.017 0.000 0.308 60 N C 0.336 175.775 175.510 -0.117 0.000 1.097 60 N CA 0.567 53.567 53.050 -0.084 0.000 0.828 60 N CB -0.364 38.091 38.487 -0.054 0.000 0.968 60 N HN 0.729 nan 8.380 nan 0.000 0.623 61 W N 0.528 121.847 121.300 0.031 0.000 2.468 61 W HA -0.023 4.648 4.660 0.018 0.000 0.262 61 W C 1.850 178.376 176.519 0.012 0.000 1.241 61 W CA 0.006 57.369 57.345 0.030 0.000 1.232 61 W CB 0.129 29.600 29.460 0.017 0.000 1.124 61 W HN 0.261 nan 8.180 nan 0.000 0.597 62 R N 0.188 120.793 120.500 0.174 0.000 2.310 62 R HA 0.055 4.405 4.340 0.017 0.000 0.202 62 R C 0.221 176.545 176.300 0.040 0.000 0.933 62 R CA 0.502 56.657 56.100 0.091 0.000 1.054 62 R CB -0.587 29.749 30.300 0.059 0.000 0.985 62 R HN 0.191 nan 8.270 nan 0.000 0.489 63 N N 0.479 119.194 118.700 0.026 0.000 2.389 63 N HA 0.152 4.902 4.740 0.017 0.000 0.260 63 N C -0.402 175.109 175.510 0.000 0.000 1.191 63 N CA -0.000 53.049 53.050 -0.001 0.000 0.885 63 N CB 0.734 39.208 38.487 -0.021 0.000 1.162 63 N HN 0.042 nan 8.380 nan 0.000 0.512 64 L N 1.136 122.378 121.223 0.032 0.000 2.275 64 L HA 0.457 4.807 4.340 0.017 0.000 0.288 64 L C -0.265 176.636 176.870 0.051 0.000 1.046 64 L CA -0.314 54.559 54.840 0.054 0.000 0.805 64 L CB 1.252 43.386 42.059 0.124 0.000 1.193 64 L HN -0.120 nan 8.230 nan 0.000 0.426 65 I N 2.660 123.254 120.570 0.039 0.000 2.569 65 I HA 0.552 4.733 4.170 0.017 0.000 0.296 65 I C -0.001 176.142 176.117 0.044 0.000 1.028 65 I CA -0.569 60.751 61.300 0.032 0.000 1.082 65 I CB 2.018 40.023 38.000 0.008 0.000 1.264 65 I HN 0.569 nan 8.210 nan 0.000 0.429 66 A N 6.266 129.117 122.820 0.051 0.000 2.303 66 A HA 0.744 5.074 4.320 0.017 0.000 0.320 66 A C -0.789 176.824 177.584 0.049 0.000 1.192 66 A CA -0.487 51.589 52.037 0.065 0.000 0.821 66 A CB 1.118 20.169 19.000 0.084 0.000 1.188 66 A HN 0.399 nan 8.150 nan 0.000 0.492 67 V N 3.822 123.761 119.914 0.042 0.000 2.417 67 V HA 0.449 4.579 4.120 0.017 0.000 0.291 67 V C -0.529 175.609 176.094 0.074 0.000 1.024 67 V CA -0.405 61.914 62.300 0.032 0.000 0.861 67 V CB 1.104 32.914 31.823 -0.022 0.000 0.985 67 V HN 0.783 nan 8.190 nan 0.000 0.436 68 L N 2.950 124.222 121.223 0.080 0.000 2.334 68 L HA 0.853 5.203 4.340 0.017 0.000 0.272 68 L C 1.120 178.053 176.870 0.104 0.000 1.020 68 L CA 0.859 55.764 54.840 0.108 0.000 0.812 68 L CB 1.504 43.621 42.059 0.097 0.000 1.264 68 L HN 0.877 nan 8.230 nan 0.000 0.439 69 G N 0.030 108.905 108.800 0.125 0.000 2.155 69 G HA2 -0.212 3.758 3.960 0.017 0.000 0.257 69 G HA3 -0.212 3.758 3.960 0.017 0.000 0.257 69 G C 0.396 175.387 174.900 0.152 0.000 0.983 69 G CA -0.100 45.074 45.100 0.123 0.000 0.676 69 G HN 0.466 nan 8.290 nan 0.000 0.528 70 E N -1.053 119.273 120.200 0.210 0.000 2.392 70 E HA 0.533 4.893 4.350 0.017 0.000 0.259 70 E C 0.873 177.754 176.600 0.469 0.000 1.108 70 E CA 0.190 56.736 56.400 0.242 0.000 0.916 70 E CB 1.227 30.974 29.700 0.080 0.000 0.989 70 E HN 0.583 nan 8.360 nan 0.000 0.432 71 H N -0.146 119.117 119.070 0.322 0.000 1.764 71 H HA 0.096 4.659 4.556 0.011 0.000 0.140 71 H C -0.927 174.621 175.328 0.368 0.000 1.105 71 H CA 0.050 56.298 56.048 0.334 0.000 1.101 71 H CB 0.337 30.183 29.762 0.140 0.000 0.739 71 H HN 0.365 nan 8.280 nan 0.000 0.284 72 D N 1.488 121.902 120.400 0.024 0.000 2.427 72 D HA 0.155 4.805 4.640 0.017 0.000 0.226 72 D C 0.781 177.019 176.300 -0.104 0.000 1.076 72 D CA -0.316 53.638 54.000 -0.077 0.000 0.849 72 D CB 1.024 41.818 40.800 -0.010 0.000 1.052 72 D HN 0.490 nan 8.370 nan 0.000 0.515 73 L N 2.552 123.683 121.223 -0.154 0.000 2.633 73 L HA -0.066 4.285 4.340 0.017 0.000 0.235 73 L C 1.701 178.435 176.870 -0.227 0.000 1.163 73 L CA 0.583 55.267 54.840 -0.258 0.000 0.859 73 L CB -0.423 41.450 42.059 -0.309 0.000 0.973 73 L HN 0.324 nan 8.230 nan 0.000 0.451 74 S N -2.353 113.245 115.700 -0.170 0.000 2.559 74 S HA 0.134 4.615 4.470 0.017 0.000 0.226 74 S C 0.317 174.820 174.600 -0.160 0.000 1.000 74 S CA -0.533 57.578 58.200 -0.148 0.000 0.948 74 S CB 0.342 63.491 63.200 -0.085 0.000 0.870 74 S HN 0.457 nan 8.310 nan 0.000 0.497 75 E N 0.684 120.766 120.200 -0.197 0.000 2.308 75 E HA 0.299 4.659 4.350 0.017 0.000 0.275 75 E C -1.567 174.909 176.600 -0.207 0.000 0.890 75 E CA -0.697 55.614 56.400 -0.148 0.000 0.754 75 E CB 1.094 30.766 29.700 -0.046 0.000 1.207 75 E HN 0.345 nan 8.360 nan 0.000 0.426 76 H N 2.493 121.552 119.070 -0.017 0.000 2.463 76 H HA 0.342 4.892 4.556 -0.009 0.000 0.332 76 H C -0.748 174.567 175.328 -0.021 0.000 1.127 76 H CA -0.216 55.819 56.048 -0.022 0.000 1.238 76 H CB 1.658 31.403 29.762 -0.028 0.000 1.478 76 H HN 0.636 nan 8.280 nan 0.000 0.499 77 D N -0.524 119.942 120.400 0.109 0.000 2.610 77 D HA 0.178 4.829 4.640 0.017 0.000 0.271 77 D C 1.152 177.455 176.300 0.005 0.000 1.174 77 D CA -0.799 53.220 54.000 0.031 0.000 0.949 77 D CB 0.177 40.969 40.800 -0.014 0.000 1.430 77 D HN 0.474 nan 8.370 nan 0.000 0.467 78 G N -0.952 107.830 108.800 -0.031 0.000 2.708 78 G HA2 -0.119 3.852 3.960 0.017 0.000 0.210 78 G HA3 -0.119 3.852 3.960 0.017 0.000 0.210 78 G C 0.405 175.273 174.900 -0.054 0.000 1.141 78 G CA 0.306 45.383 45.100 -0.038 0.000 0.788 78 G HN 0.504 nan 8.290 nan 0.000 0.531 79 D N 0.491 120.835 120.400 -0.093 0.000 2.355 79 D HA 0.025 4.675 4.640 0.017 0.000 0.218 79 D C 0.666 176.959 176.300 -0.011 0.000 1.004 79 D CA 0.264 54.205 54.000 -0.100 0.000 0.880 79 D CB 0.371 41.005 40.800 -0.276 0.000 0.911 79 D HN 0.454 nan 8.370 nan 0.000 0.528 80 E N 1.123 121.328 120.200 0.009 0.000 2.313 80 E HA 0.272 4.633 4.350 0.017 0.000 0.276 80 E C -0.032 176.583 176.600 0.025 0.000 1.031 80 E CA 0.053 56.475 56.400 0.036 0.000 0.857 80 E CB 0.942 30.681 29.700 0.064 0.000 1.040 80 E HN 0.037 nan 8.360 nan 0.000 0.408 81 Q N 1.549 121.368 119.800 0.032 0.000 2.274 81 Q HA 0.357 4.707 4.340 0.017 0.000 0.268 81 Q C -1.224 174.792 176.000 0.026 0.000 1.015 81 Q CA -0.523 55.295 55.803 0.024 0.000 0.775 81 Q CB 2.346 31.102 28.738 0.030 0.000 1.256 81 Q HN 0.365 nan 8.270 nan 0.000 0.442 82 S N 2.090 117.800 115.700 0.016 0.000 2.549 82 S HA 0.640 5.121 4.470 0.017 0.000 0.297 82 S C -0.561 174.054 174.600 0.024 0.000 1.115 82 S CA -0.796 57.414 58.200 0.017 0.000 1.059 82 S CB 0.897 64.099 63.200 0.004 0.000 1.046 82 S HN 0.339 nan 8.310 nan 0.000 0.506 83 R N 1.645 122.164 120.500 0.032 0.000 2.604 83 R HA 0.369 4.719 4.340 0.017 0.000 0.281 83 R C -0.818 175.511 176.300 0.048 0.000 1.020 83 R CA -0.697 55.429 56.100 0.044 0.000 0.899 83 R CB 1.640 31.961 30.300 0.036 0.000 1.205 83 R HN 0.616 nan 8.270 nan 0.000 0.450 84 R N 0.695 121.232 120.500 0.061 0.000 2.543 84 R HA 0.258 4.608 4.340 0.017 0.000 0.277 84 R C -0.039 176.292 176.300 0.051 0.000 1.074 84 R CA -0.376 55.745 56.100 0.036 0.000 1.076 84 R CB 0.732 31.020 30.300 -0.020 0.000 0.993 84 R HN 0.183 nan 8.270 nan 0.000 0.459 85 V N 3.257 123.199 119.914 0.048 0.000 2.389 85 V HA 0.087 4.217 4.120 0.017 0.000 0.264 85 V C 0.988 177.105 176.094 0.038 0.000 1.049 85 V CA 0.259 62.589 62.300 0.050 0.000 0.932 85 V CB 0.924 32.798 31.823 0.085 0.000 1.011 85 V HN 0.998 nan 8.190 nan 0.000 0.475 86 A N 4.365 127.195 122.820 0.016 0.000 2.123 86 A HA 0.142 4.472 4.320 0.017 0.000 0.214 86 A C 0.827 178.408 177.584 -0.005 0.000 1.152 86 A CA 0.583 52.626 52.037 0.009 0.000 0.728 86 A CB 0.107 19.120 19.000 0.023 0.000 0.814 86 A HN 0.765 nan 8.150 nan 0.000 0.464 87 Q N -1.049 118.743 119.800 -0.013 0.000 2.403 87 Q HA 0.494 4.844 4.340 0.017 0.000 0.267 87 Q C -2.355 173.636 176.000 -0.015 0.000 0.991 87 Q CA -0.433 55.362 55.803 -0.013 0.000 0.906 87 Q CB 2.140 30.875 28.738 -0.004 0.000 1.422 87 Q HN 0.034 nan 8.270 nan 0.000 0.400 88 V N 5.222 125.096 119.914 -0.066 0.000 2.376 88 V HA 0.482 4.613 4.120 0.017 0.000 0.287 88 V C -0.442 175.583 176.094 -0.115 0.000 1.015 88 V CA -0.432 61.769 62.300 -0.164 0.000 0.834 88 V CB 1.336 32.950 31.823 -0.348 0.000 1.001 88 V HN 0.649 nan 8.190 nan 0.000 0.428 89 I N 6.215 126.771 120.570 -0.022 0.000 2.321 89 I HA 0.531 4.711 4.170 0.017 0.000 0.291 89 I C -0.454 175.764 176.117 0.169 0.000 0.998 89 I CA -0.240 61.083 61.300 0.039 0.000 1.227 89 I CB 1.405 39.398 38.000 -0.011 0.000 1.368 89 I HN 0.412 nan 8.210 nan 0.000 0.466 90 I N 7.619 128.305 120.570 0.193 0.000 2.608 90 I HA 0.398 4.579 4.170 0.017 0.000 0.295 90 I C -2.418 173.872 176.117 0.288 0.000 1.049 90 I CA -2.306 59.119 61.300 0.208 0.000 1.063 90 I CB 2.620 40.673 38.000 0.087 0.000 1.248 90 I HN 0.222 nan 8.210 nan 0.000 0.424 91 P HA 0.076 nan 4.420 nan 0.000 0.266 91 P C 0.212 177.567 177.300 0.091 0.000 1.195 91 P CA 0.155 63.261 63.100 0.010 0.000 0.768 91 P CB 0.620 32.009 31.700 -0.519 0.000 0.838 92 S N 0.888 116.659 115.700 0.118 0.000 2.442 92 S HA -0.116 4.364 4.470 0.017 0.000 0.236 92 S C 1.598 176.220 174.600 0.037 0.000 1.007 92 S CA 1.759 60.011 58.200 0.088 0.000 0.965 92 S CB -0.916 62.336 63.200 0.087 0.000 0.773 92 S HN 0.680 nan 8.310 nan 0.000 0.504 93 T N -1.579 112.949 114.554 -0.042 0.000 3.113 93 T HA 0.068 4.429 4.350 0.017 0.000 0.256 93 T C 0.408 175.126 174.700 0.030 0.000 1.131 93 T CA -0.128 61.924 62.100 -0.080 0.000 1.074 93 T CB -0.478 68.188 68.868 -0.336 0.000 0.944 93 T HN 0.368 nan 8.240 nan 0.000 0.516 94 Y N 2.188 122.464 120.300 -0.039 0.000 2.359 94 Y HA 0.475 5.036 4.550 0.018 0.000 0.330 94 Y C -0.744 175.181 175.900 0.041 0.000 1.143 94 Y CA -1.317 56.802 58.100 0.032 0.000 1.318 94 Y CB 0.758 39.228 38.460 0.017 0.000 1.234 94 Y HN -0.064 nan 8.280 nan 0.000 0.522 95 V N 9.182 128.553 119.914 -0.905 0.000 2.378 95 V HA 0.325 4.455 4.120 0.017 0.000 0.288 95 V C -2.217 173.335 176.094 -0.904 0.000 1.016 95 V CA -2.307 59.601 62.300 -0.654 0.000 0.840 95 V CB 1.285 32.911 31.823 -0.329 0.000 0.994 95 V HN 0.763 nan 8.190 nan 0.000 0.431 96 P HA 0.147 nan 4.420 nan 0.000 0.264 96 P C 1.074 178.305 177.300 -0.115 0.000 1.179 96 P CA 1.621 64.664 63.100 -0.095 0.000 0.763 96 P CB 0.541 32.291 31.700 0.084 0.000 0.806 97 G N 0.968 109.762 108.800 -0.010 0.000 2.225 97 G HA2 -0.232 3.739 3.960 0.017 0.000 0.254 97 G HA3 -0.232 3.739 3.960 0.017 0.000 0.254 97 G C 0.457 175.286 174.900 -0.119 0.000 0.988 97 G CA 0.581 45.652 45.100 -0.048 0.000 0.625 97 G HN 0.837 nan 8.290 nan 0.000 0.527 98 T N -3.473 110.971 114.554 -0.183 0.000 2.819 98 T HA 0.704 5.065 4.350 0.017 0.000 0.271 98 T C 1.389 175.977 174.700 -0.187 0.000 0.986 98 T CA 1.209 63.170 62.100 -0.232 0.000 0.989 98 T CB 1.481 70.190 68.868 -0.266 0.000 1.396 98 T HN 0.843 nan 8.240 nan 0.000 0.597 99 T N -3.076 111.307 114.554 -0.284 0.000 2.955 99 T HA 0.279 4.639 4.350 0.017 0.000 0.251 99 T C 0.698 175.353 174.700 -0.074 0.000 1.002 99 T CA -0.324 61.594 62.100 -0.304 0.000 0.970 99 T CB -0.668 67.579 68.868 -1.034 0.000 1.091 99 T HN 0.626 nan 8.240 nan 0.000 0.495 100 N N 1.512 120.157 118.700 -0.092 0.000 2.479 100 N HA -0.022 4.729 4.740 0.017 0.000 0.257 100 N C -0.524 174.989 175.510 0.005 0.000 1.232 100 N CA -0.203 52.783 53.050 -0.106 0.000 0.920 100 N CB 0.066 38.427 38.487 -0.211 0.000 1.105 100 N HN 0.331 nan 8.380 nan 0.000 0.444 101 H N 0.222 119.318 119.070 0.043 0.000 2.692 101 H HA -0.175 4.391 4.556 0.017 0.000 0.316 101 H C -0.865 174.391 175.328 -0.119 0.000 1.176 101 H CA 0.453 56.423 56.048 -0.130 0.000 1.142 101 H CB -1.423 28.208 29.762 -0.220 0.000 1.475 101 H HN 0.603 nan 8.280 nan 0.000 0.423 102 D N 1.081 121.490 120.400 0.015 0.000 2.558 102 D HA 0.439 5.089 4.640 0.017 0.000 0.221 102 D C 0.278 176.478 176.300 -0.166 0.000 1.143 102 D CA -0.050 53.929 54.000 -0.035 0.000 1.010 102 D CB -0.344 40.550 40.800 0.155 0.000 1.068 102 D HN 0.523 nan 8.370 nan 0.000 0.511 103 I N 0.812 121.199 120.570 -0.305 0.000 2.841 103 I HA 0.651 4.831 4.170 0.017 0.000 0.298 103 I C -1.916 174.124 176.117 -0.128 0.000 1.304 103 I CA -0.693 60.450 61.300 -0.262 0.000 1.019 103 I CB 1.850 39.514 38.000 -0.560 0.000 1.282 103 I HN 0.234 nan 8.210 nan 0.000 0.432 104 A N 6.341 129.191 122.820 0.051 0.000 2.455 104 A HA 0.726 5.056 4.320 0.017 0.000 0.300 104 A C -2.154 175.546 177.584 0.193 0.000 1.040 104 A CA -0.454 51.669 52.037 0.143 0.000 0.697 104 A CB 1.769 20.874 19.000 0.175 0.000 1.265 104 A HN 0.609 nan 8.150 nan 0.000 0.407 105 L N 2.771 124.115 121.223 0.200 0.000 2.280 105 L HA 0.734 5.084 4.340 0.017 0.000 0.287 105 L C -1.592 175.421 176.870 0.237 0.000 1.023 105 L CA -0.471 54.492 54.840 0.204 0.000 0.819 105 L CB 0.967 43.063 42.059 0.061 0.000 1.212 105 L HN 0.537 nan 8.230 nan 0.000 0.420 106 L N 5.351 126.744 121.223 0.283 0.000 2.307 106 L HA 0.565 4.915 4.340 0.017 0.000 0.284 106 L C 0.063 177.029 176.870 0.159 0.000 1.023 106 L CA -0.155 54.800 54.840 0.192 0.000 0.810 106 L CB 1.426 43.572 42.059 0.144 0.000 1.231 106 L HN 0.575 nan 8.230 nan 0.000 0.423 107 R N 3.546 123.999 120.500 -0.079 0.000 2.294 107 R HA 0.575 4.925 4.340 0.017 0.000 0.319 107 R C -1.089 175.028 176.300 -0.305 0.000 0.984 107 R CA -0.635 55.120 56.100 -0.576 0.000 0.861 107 R CB 0.718 30.572 30.300 -0.743 0.000 1.104 107 R HN 0.602 nan 8.270 nan 0.000 0.451 108 L N 4.239 125.272 121.223 -0.316 0.000 2.371 108 L HA 0.126 4.476 4.340 0.017 0.000 0.272 108 L C 1.967 178.766 176.870 -0.119 0.000 1.124 108 L CA -0.376 54.381 54.840 -0.139 0.000 0.816 108 L CB 1.185 43.183 42.059 -0.102 0.000 1.129 108 L HN 0.764 nan 8.230 nan 0.000 0.448 109 H N 1.578 120.581 119.070 -0.112 0.000 2.390 109 H HA -0.104 4.461 4.556 0.016 0.000 0.298 109 H C 0.076 175.350 175.328 -0.090 0.000 1.106 109 H CA 1.272 57.265 56.048 -0.092 0.000 1.297 109 H CB 0.634 30.364 29.762 -0.053 0.000 1.375 109 H HN 0.551 nan 8.280 nan 0.000 0.509 110 Q N 0.340 120.014 119.800 -0.209 0.000 2.345 110 Q HA 0.351 4.701 4.340 0.017 0.000 0.275 110 Q C -2.583 173.339 176.000 -0.129 0.000 1.063 110 Q CA -2.310 53.350 55.803 -0.239 0.000 0.819 110 Q CB 2.730 31.337 28.738 -0.218 0.000 1.356 110 Q HN 0.172 nan 8.270 nan 0.000 0.418 111 P HA 0.034 nan 4.420 nan 0.000 0.269 111 P C -0.370 176.911 177.300 -0.032 0.000 1.209 111 P CA -0.186 62.872 63.100 -0.070 0.000 0.776 111 P CB 0.612 32.280 31.700 -0.054 0.000 0.876 112 V N 0.906 120.817 119.914 -0.005 0.000 3.036 112 V HA 0.365 4.495 4.120 0.017 0.000 0.308 112 V C 0.197 176.304 176.094 0.022 0.000 1.070 112 V CA -0.707 61.602 62.300 0.016 0.000 1.056 112 V CB 0.888 32.734 31.823 0.038 0.000 1.084 112 V HN 0.259 nan 8.190 nan 0.000 0.471 113 V N 3.266 123.195 119.914 0.026 0.000 2.465 113 V HA 0.322 4.453 4.120 0.017 0.000 0.279 113 V C 0.323 176.442 176.094 0.042 0.000 1.045 113 V CA -0.482 61.836 62.300 0.028 0.000 0.938 113 V CB 0.971 32.808 31.823 0.023 0.000 0.986 113 V HN 0.726 nan 8.190 nan 0.000 0.467 114 L N 5.834 127.083 121.223 0.045 0.000 2.360 114 L HA 0.493 4.844 4.340 0.017 0.000 0.276 114 L C 0.678 177.576 176.870 0.047 0.000 1.121 114 L CA 0.280 55.152 54.840 0.053 0.000 0.845 114 L CB 1.070 43.163 42.059 0.058 0.000 1.143 114 L HN 0.962 nan 8.230 nan 0.000 0.452 115 T N -2.492 112.091 114.554 0.049 0.000 2.654 115 T HA 0.252 4.612 4.350 0.017 0.000 0.289 115 T C 0.403 175.119 174.700 0.027 0.000 1.062 115 T CA -0.739 61.393 62.100 0.053 0.000 1.041 115 T CB 1.437 70.355 68.868 0.085 0.000 1.417 115 T HN 0.364 nan 8.240 nan 0.000 0.510 116 D N -0.256 120.158 120.400 0.022 0.000 2.263 116 D HA 0.022 4.673 4.640 0.017 0.000 0.208 116 D C 1.169 177.288 176.300 -0.301 0.000 0.971 116 D CA 1.374 55.302 54.000 -0.121 0.000 0.867 116 D CB -0.162 40.552 40.800 -0.143 0.000 0.929 116 D HN 0.663 nan 8.370 nan 0.000 0.492 117 H N -1.777 117.258 119.070 -0.059 0.000 2.652 117 H HA 0.340 4.910 4.556 0.024 0.000 0.274 117 H C -0.379 174.907 175.328 -0.070 0.000 1.021 117 H CA -0.044 55.956 56.048 -0.080 0.000 1.187 117 H CB 1.071 30.800 29.762 -0.055 0.000 1.505 117 H HN -0.179 nan 8.280 nan 0.000 0.530 118 V N 1.786 121.727 119.914 0.045 0.000 2.445 118 V HA 0.339 4.469 4.120 0.017 0.000 0.283 118 V C -0.914 175.209 176.094 0.047 0.000 1.014 118 V CA -0.654 61.673 62.300 0.047 0.000 0.852 118 V CB 1.727 33.594 31.823 0.073 0.000 1.021 118 V HN -0.069 nan 8.190 nan 0.000 0.435 119 V N 6.802 126.745 119.914 0.049 0.000 2.841 119 V HA 0.595 4.725 4.120 0.017 0.000 0.310 119 V C -2.427 173.849 176.094 0.303 0.000 1.090 119 V CA -1.819 60.562 62.300 0.135 0.000 0.930 119 V CB 3.191 35.069 31.823 0.093 0.000 1.014 119 V HN 0.607 nan 8.190 nan 0.000 0.425 120 P HA 0.325 nan 4.420 nan 0.000 0.281 120 P C -0.971 176.527 177.300 0.329 0.000 1.249 120 P CA -0.420 62.867 63.100 0.312 0.000 0.810 120 P CB 1.807 33.628 31.700 0.202 0.000 1.008 121 L N 3.368 124.675 121.223 0.141 0.000 2.375 121 L HA 0.292 4.643 4.340 0.017 0.000 0.271 121 L C -0.423 176.366 176.870 -0.135 0.000 1.107 121 L CA -0.374 54.252 54.840 -0.357 0.000 0.806 121 L CB 0.442 42.101 42.059 -0.668 0.000 1.146 121 L HN 0.427 nan 8.230 nan 0.000 0.447 122 C N 4.770 123.959 119.300 -0.185 0.000 2.585 122 C HA 0.331 4.801 4.460 0.017 0.000 0.406 122 C C 0.253 175.323 174.990 0.133 0.000 1.312 122 C CA -0.773 58.230 59.018 -0.025 0.000 1.924 122 C CB -0.182 27.472 27.740 -0.144 0.000 2.578 122 C HN 0.673 nan 8.230 nan 0.000 0.580 123 L N 7.918 129.240 121.223 0.165 0.000 2.260 123 L HA 0.472 4.822 4.340 0.017 0.000 0.289 123 L C -1.549 175.475 176.870 0.256 0.000 1.057 123 L CA -1.122 53.834 54.840 0.192 0.000 0.811 123 L CB 0.382 42.526 42.059 0.141 0.000 1.184 123 L HN 0.544 nan 8.230 nan 0.000 0.429 124 P HA 0.195 nan 4.420 nan 0.000 0.276 124 P C -0.860 176.563 177.300 0.205 0.000 1.261 124 P CA -0.541 62.748 63.100 0.316 0.000 0.800 124 P CB 0.859 32.729 31.700 0.284 0.000 1.066 125 E N -0.112 120.199 120.200 0.186 0.000 2.374 125 E HA 0.089 4.449 4.350 0.017 0.000 0.260 125 E C 1.347 178.020 176.600 0.122 0.000 1.101 125 E CA -0.375 56.099 56.400 0.123 0.000 0.907 125 E CB 0.917 30.663 29.700 0.077 0.000 1.014 125 E HN 0.379 nan 8.360 nan 0.000 0.427 126 R N 0.783 121.334 120.500 0.085 0.000 2.082 126 R HA -0.192 4.158 4.340 0.017 0.000 0.234 126 R C 2.330 178.643 176.300 0.022 0.000 1.136 126 R CA 2.630 58.764 56.100 0.055 0.000 0.935 126 R CB -0.559 29.773 30.300 0.052 0.000 0.842 126 R HN 0.768 nan 8.270 nan 0.000 0.430 127 T N -1.084 113.488 114.554 0.029 0.000 2.746 127 T HA -0.190 4.170 4.350 0.017 0.000 0.267 127 T C 0.908 175.614 174.700 0.009 0.000 1.039 127 T CA 0.604 62.708 62.100 0.006 0.000 1.142 127 T CB -0.618 68.257 68.868 0.012 0.000 0.866 127 T HN 0.219 nan 8.240 nan 0.000 0.444 128 F N 3.292 123.164 119.950 -0.129 0.000 2.602 128 F HA 0.421 4.958 4.527 0.017 0.000 0.367 128 F C -0.010 175.638 175.800 -0.253 0.000 1.126 128 F CA -0.581 57.297 58.000 -0.204 0.000 1.321 128 F CB 0.079 38.944 39.000 -0.224 0.000 1.094 128 F HN 0.189 nan 8.300 nan 0.000 0.594 135 F N 1.167 121.117 119.950 0.001 0.000 2.397 135 F HA 0.760 5.298 4.527 0.017 0.000 0.331 135 F C -0.014 175.798 175.800 0.020 0.000 1.090 135 F CA -0.166 57.847 58.000 0.023 0.000 1.065 135 F CB 2.248 41.284 39.000 0.060 0.000 1.184 135 F HN -0.028 nan 8.300 nan 0.000 0.499 136 S N 1.749 117.558 115.700 0.182 0.000 2.579 136 S HA 0.648 5.128 4.470 0.017 0.000 0.272 136 S C -1.156 173.446 174.600 0.004 0.000 1.141 136 S CA -0.817 57.394 58.200 0.017 0.000 0.843 136 S CB 1.701 64.659 63.200 -0.404 0.000 1.122 136 S HN 0.382 nan 8.310 nan 0.000 0.468 137 L N 2.317 123.584 121.223 0.073 0.000 2.307 137 L HA 0.710 5.060 4.340 0.017 0.000 0.282 137 L C -0.407 176.446 176.870 -0.027 0.000 1.051 137 L CA -0.872 53.998 54.840 0.051 0.000 0.804 137 L CB 1.315 43.414 42.059 0.067 0.000 1.197 137 L HN 0.502 nan 8.230 nan 0.000 0.431 138 V N 0.101 120.030 119.914 0.025 0.000 2.680 138 V HA 0.930 5.061 4.120 0.017 0.000 0.309 138 V C -0.195 175.940 176.094 0.068 0.000 1.052 138 V CA -0.401 61.953 62.300 0.090 0.000 0.908 138 V CB 1.599 33.541 31.823 0.198 0.000 1.001 138 V HN 0.859 nan 8.190 nan 0.000 0.431 139 S N 1.568 117.302 115.700 0.057 0.000 2.638 139 S HA 1.061 5.541 4.470 0.017 0.000 0.274 139 S C -0.172 174.383 174.600 -0.075 0.000 1.157 139 S CA -0.218 57.956 58.200 -0.043 0.000 0.826 139 S CB 1.580 64.716 63.200 -0.107 0.000 1.139 139 S HN 2.516 nan 8.310 nan 0.000 0.474 140 G N -0.590 108.075 108.800 -0.225 0.000 2.336 140 G HA2 0.332 4.303 3.960 0.017 0.000 0.300 140 G HA3 0.332 4.303 3.960 0.017 0.000 0.300 140 G C -1.428 173.298 174.900 -0.290 0.000 1.375 140 G CA -0.827 44.133 45.100 -0.233 0.000 0.885 140 G HN 0.659 nan 8.290 nan 0.000 0.599 141 W N 1.498 122.802 121.300 0.007 0.000 3.269 141 W HA 0.401 5.072 4.660 0.017 0.000 0.413 141 W C 1.122 177.637 176.519 -0.007 0.000 1.057 141 W CA -0.081 57.255 57.345 -0.014 0.000 1.953 141 W CB 0.573 30.016 29.460 -0.028 0.000 1.053 141 W HN 0.822 nan 8.180 nan 0.000 0.753 142 G N 1.139 110.030 108.800 0.152 0.000 2.570 142 G HA2 0.139 4.109 3.960 0.017 0.000 0.276 142 G HA3 0.139 4.109 3.960 0.017 0.000 0.276 142 G C -0.184 174.762 174.900 0.076 0.000 1.346 142 G CA -0.392 44.772 45.100 0.107 0.000 1.034 142 G HN 0.014 nan 8.290 nan 0.000 0.512 143 Q N -0.852 118.982 119.800 0.057 0.000 2.330 143 Q HA 0.192 4.543 4.340 0.017 0.000 0.279 143 Q C 1.350 177.370 176.000 0.033 0.000 1.024 143 Q CA 0.125 55.952 55.803 0.040 0.000 0.900 143 Q CB 0.972 29.729 28.738 0.032 0.000 1.221 143 Q HN 0.399 nan 8.270 nan 0.000 0.396 144 L N 1.353 122.592 121.223 0.026 0.000 2.418 144 L HA 0.134 4.484 4.340 0.017 0.000 0.218 144 L C 0.162 177.041 176.870 0.015 0.000 1.125 144 L CA 0.535 55.386 54.840 0.018 0.000 0.835 144 L CB -0.007 42.059 42.059 0.013 0.000 0.953 144 L HN 0.456 nan 8.230 nan 0.000 0.454 145 L N -1.608 119.624 121.223 0.016 0.000 2.469 145 L HA 0.332 4.682 4.340 0.017 0.000 0.256 145 L C -0.946 175.932 176.870 0.014 0.000 1.006 145 L CA -1.018 53.829 54.840 0.012 0.000 0.832 145 L CB 2.202 44.266 42.059 0.008 0.000 1.421 145 L HN -0.270 nan 8.230 nan 0.000 0.410 146 D N 2.144 122.551 120.400 0.012 0.000 2.450 146 D HA 0.260 4.910 4.640 0.017 0.000 0.247 146 D C 0.122 176.426 176.300 0.008 0.000 1.162 146 D CA 0.768 54.774 54.000 0.010 0.000 0.879 146 D CB 0.425 41.230 40.800 0.008 0.000 1.163 146 D HN 0.448 nan 8.370 nan 0.000 0.472 150 A N -0.264 122.563 122.820 0.011 0.000 2.322 150 A HA 0.755 5.085 4.320 0.017 0.000 0.269 150 A C 1.064 178.662 177.584 0.023 0.000 1.094 150 A CA 0.720 52.765 52.037 0.013 0.000 0.807 150 A CB 0.035 19.041 19.000 0.009 0.000 1.047 150 A HN 1.959 nan 8.150 nan 0.000 0.487 151 T N -0.681 113.891 114.554 0.029 0.000 2.788 151 T HA 0.583 4.943 4.350 0.017 0.000 0.287 151 T C 0.319 175.057 174.700 0.062 0.000 1.007 151 T CA -0.030 62.101 62.100 0.053 0.000 1.005 151 T CB 0.817 69.720 68.868 0.059 0.000 1.012 151 T HN 1.441 nan 8.240 nan 0.000 0.530 152 A N 0.936 123.819 122.820 0.104 0.000 2.304 152 A HA 0.615 4.946 4.320 0.017 0.000 0.301 152 A C 1.196 178.882 177.584 0.171 0.000 1.132 152 A CA -0.934 51.169 52.037 0.110 0.000 0.819 152 A CB 0.161 19.213 19.000 0.087 0.000 1.094 152 A HN 0.945 nan 8.150 nan 0.000 0.492 153 L N 0.306 121.590 121.223 0.103 0.000 2.209 153 L HA 0.091 4.441 4.340 0.017 0.000 0.207 153 L C 0.809 177.759 176.870 0.133 0.000 1.094 153 L CA 0.937 55.820 54.840 0.072 0.000 0.790 153 L CB -0.026 42.036 42.059 0.005 0.000 0.932 153 L HN 0.728 nan 8.230 nan 0.000 0.447 154 E N 0.524 120.774 120.200 0.084 0.000 2.195 154 E HA 0.266 4.626 4.350 0.017 0.000 0.271 154 E C -1.039 175.484 176.600 -0.129 0.000 0.923 154 E CA -1.018 55.345 56.400 -0.061 0.000 0.790 154 E CB 2.579 32.164 29.700 -0.193 0.000 1.155 154 E HN -0.136 nan 8.360 nan 0.000 0.402 155 L N 3.663 124.671 121.223 -0.359 0.000 2.584 155 L HA 0.029 4.379 4.340 0.017 0.000 0.272 155 L C -0.756 175.864 176.870 -0.418 0.000 1.195 155 L CA 0.841 55.178 54.840 -0.837 0.000 0.920 155 L CB 0.031 41.607 42.059 -0.805 0.000 1.173 155 L HN 0.487 nan 8.230 nan 0.000 0.489 156 M N 5.560 124.933 119.600 -0.379 0.000 2.528 156 M HA 0.533 5.024 4.480 0.017 0.000 0.318 156 M C -0.539 175.660 176.300 -0.169 0.000 1.195 156 M CA -0.589 54.596 55.300 -0.192 0.000 1.000 156 M CB 1.470 34.000 32.600 -0.115 0.000 1.615 156 M HN 0.450 nan 8.290 nan 0.000 0.469 157 V N 2.843 122.699 119.914 -0.097 0.000 3.049 157 V HA 0.808 4.938 4.120 0.017 0.000 0.309 157 V C -2.046 174.041 176.094 -0.012 0.000 1.148 157 V CA -0.766 61.496 62.300 -0.064 0.000 0.990 157 V CB 2.906 34.678 31.823 -0.085 0.000 1.039 157 V HN 0.796 nan 8.190 nan 0.000 0.430 158 L N 4.569 125.810 121.223 0.029 0.000 2.472 158 L HA 0.577 4.927 4.340 0.017 0.000 0.260 158 L C -0.801 176.139 176.870 0.117 0.000 0.963 158 L CA -0.108 54.777 54.840 0.075 0.000 0.829 158 L CB 2.273 44.397 42.059 0.108 0.000 1.348 158 L HN 0.765 nan 8.230 nan 0.000 0.408 159 N N 3.000 121.786 118.700 0.144 0.000 2.422 159 N HA 0.644 5.394 4.740 0.017 0.000 0.266 159 N C -1.202 174.542 175.510 0.391 0.000 1.007 159 N CA -0.460 52.714 53.050 0.206 0.000 0.941 159 N CB 1.209 39.743 38.487 0.079 0.000 1.115 159 N HN 0.532 nan 8.380 nan 0.000 0.492 160 V N 1.929 122.081 119.914 0.396 0.000 2.735 160 V HA 0.723 4.853 4.120 0.017 0.000 0.310 160 V C -2.680 173.534 176.094 0.201 0.000 1.061 160 V CA -2.259 60.261 62.300 0.367 0.000 0.913 160 V CB 1.916 33.893 31.823 0.257 0.000 1.005 160 V HN 0.516 nan 8.190 nan 0.000 0.428 161 P HA 0.427 nan 4.420 nan 0.000 0.288 161 P C -0.981 176.159 177.300 -0.267 0.000 1.267 161 P CA -0.538 62.232 63.100 -0.550 0.000 0.815 161 P CB 1.826 33.037 31.700 -0.815 0.000 0.989 162 R N 2.378 122.733 120.500 -0.243 0.000 2.500 162 R HA 0.580 4.930 4.340 0.017 0.000 0.277 162 R C -0.929 175.234 176.300 -0.228 0.000 1.026 162 R CA -0.557 55.450 56.100 -0.155 0.000 1.058 162 R CB 0.336 30.515 30.300 -0.201 0.000 1.078 162 R HN 0.365 nan 8.270 nan 0.000 0.509 163 L N 3.294 124.393 121.223 -0.207 0.000 2.401 163 L HA 0.444 4.794 4.340 0.017 0.000 0.266 163 L C -0.161 176.596 176.870 -0.189 0.000 0.991 163 L CA -0.463 54.223 54.840 -0.256 0.000 0.818 163 L CB 2.020 43.824 42.059 -0.425 0.000 1.321 163 L HN 0.653 nan 8.230 nan 0.000 0.413 164 M N 0.906 120.402 119.600 -0.174 0.000 2.243 164 M HA 0.108 4.598 4.480 0.017 0.000 0.341 164 M C 1.234 177.464 176.300 -0.116 0.000 1.130 164 M CA 0.001 55.221 55.300 -0.133 0.000 1.162 164 M CB 0.998 33.525 32.600 -0.121 0.000 1.497 164 M HN 0.760 nan 8.290 nan 0.000 0.456 165 T N 0.492 115.000 114.554 -0.075 0.000 2.699 165 T HA -0.244 4.116 4.350 0.017 0.000 0.268 165 T C 1.591 176.258 174.700 -0.055 0.000 1.036 165 T CA 1.741 63.808 62.100 -0.054 0.000 1.147 165 T CB -0.205 68.651 68.868 -0.020 0.000 0.862 165 T HN 0.718 nan 8.240 nan 0.000 0.446 166 Q N 0.640 120.408 119.800 -0.054 0.000 2.061 166 Q HA -0.207 4.144 4.340 0.017 0.000 0.204 166 Q C 1.804 177.773 176.000 -0.052 0.000 0.984 166 Q CA 1.828 57.605 55.803 -0.042 0.000 0.846 166 Q CB -0.124 28.589 28.738 -0.043 0.000 0.902 166 Q HN 0.460 nan 8.270 nan 0.000 0.421 167 D N -0.045 120.305 120.400 -0.082 0.000 2.144 167 D HA -0.154 4.497 4.640 0.017 0.000 0.200 167 D C 2.006 178.231 176.300 -0.125 0.000 0.978 167 D CA 1.045 54.987 54.000 -0.097 0.000 0.833 167 D CB -0.491 40.230 40.800 -0.132 0.000 0.961 167 D HN 0.357 nan 8.370 nan 0.000 0.470 168 c N 1.006 119.496 118.600 -0.184 0.000 2.413 168 c HA -0.070 4.510 4.570 0.017 0.000 0.276 168 c C 1.324 175.402 174.090 -0.019 0.000 1.236 168 c CA -0.068 56.123 56.329 -0.229 0.000 1.735 168 c CB -1.053 41.331 42.510 -0.211 0.000 2.031 168 c HN 0.156 nan 8.230 nan 0.000 0.474 169 L N 2.437 123.659 121.223 -0.001 0.000 2.490 169 L HA 0.222 4.572 4.340 0.017 0.000 0.274 169 L C -1.025 175.871 176.870 0.043 0.000 1.201 169 L CA -0.987 53.878 54.840 0.041 0.000 0.869 169 L CB -0.676 41.401 42.059 0.030 0.000 1.123 169 L HN 0.368 nan 8.230 nan 0.000 0.484 176 I N 1.583 122.286 120.570 0.223 0.000 2.291 176 I HA 0.171 4.352 4.170 0.017 0.000 0.290 176 I C 1.328 177.527 176.117 0.136 0.000 1.050 176 I CA -0.303 61.142 61.300 0.242 0.000 1.245 176 I CB 0.643 38.742 38.000 0.164 0.000 1.405 176 I HN 0.559 nan 8.210 nan 0.000 0.478 177 T N 1.666 116.302 114.554 0.137 0.000 2.814 177 T HA 0.143 4.503 4.350 0.017 0.000 0.284 177 T C 1.202 175.899 174.700 -0.005 0.000 0.998 177 T CA -0.580 61.562 62.100 0.069 0.000 0.935 177 T CB 0.971 69.907 68.868 0.113 0.000 1.167 177 T HN 0.660 nan 8.240 nan 0.000 0.545 178 E N -0.207 119.898 120.200 -0.159 0.000 2.478 178 E HA -0.117 4.243 4.350 0.017 0.000 0.198 178 E C 0.337 176.693 176.600 -0.406 0.000 1.046 178 E CA 0.810 57.026 56.400 -0.308 0.000 0.870 178 E CB -0.401 29.032 29.700 -0.444 0.000 0.818 178 E HN 0.821 nan 8.360 nan 0.000 0.527 179 Y N 0.790 121.110 120.300 0.034 0.000 2.532 179 Y HA 0.388 4.948 4.550 0.017 0.000 0.283 179 Y C 0.822 176.802 175.900 0.133 0.000 1.181 179 Y CA 0.015 58.151 58.100 0.060 0.000 1.256 179 Y CB 0.078 38.527 38.460 -0.018 0.000 1.112 179 Y HN -0.054 nan 8.280 nan 0.000 0.521 180 M N -0.358 119.356 119.600 0.189 0.000 2.664 180 M HA 0.578 5.068 4.480 0.017 0.000 0.279 180 M C -1.533 174.873 176.300 0.177 0.000 1.275 180 M CA -1.058 54.333 55.300 0.152 0.000 0.829 180 M CB 3.164 35.868 32.600 0.173 0.000 1.727 180 M HN -0.042 nan 8.290 nan 0.000 0.459 181 F N -1.324 118.630 119.950 0.007 0.000 2.688 181 F HA 0.761 5.298 4.527 0.017 0.000 0.308 181 F C -1.727 174.045 175.800 -0.047 0.000 1.117 181 F CA -1.398 56.569 58.000 -0.056 0.000 0.976 181 F CB 0.499 39.440 39.000 -0.099 0.000 1.291 181 F HN 0.610 nan 8.300 nan 0.000 0.439 182 c N 2.336 121.011 118.600 0.126 0.000 2.382 182 c HA 0.958 5.539 4.570 0.017 0.000 0.363 182 c C 0.232 174.414 174.090 0.154 0.000 1.213 182 c CA 0.057 56.399 56.329 0.022 0.000 2.363 182 c CB 0.634 43.050 42.510 -0.156 0.000 2.397 182 c HN 1.183 nan 8.230 nan 0.000 0.573 183 A N 1.688 124.630 122.820 0.203 0.000 2.579 183 A HA 0.600 4.930 4.320 0.017 0.000 0.288 183 A C -1.377 176.389 177.584 0.303 0.000 1.079 183 A CA -0.423 51.731 52.037 0.195 0.000 0.889 183 A CB 0.059 19.193 19.000 0.223 0.000 1.439 183 A HN 0.732 nan 8.150 nan 0.000 0.399 184 Y N 1.106 121.553 120.300 0.245 0.000 2.320 184 Y HA 0.427 4.988 4.550 0.017 0.000 0.324 184 Y C 1.626 177.331 175.900 -0.324 0.000 1.190 184 Y CA 0.255 58.394 58.100 0.066 0.000 1.215 184 Y CB 1.712 40.215 38.460 0.073 0.000 1.221 184 Y HN 0.719 nan 8.280 nan 0.000 0.486 185 S N -1.476 113.997 115.700 -0.379 0.000 2.557 185 S HA -0.020 4.460 4.470 0.017 0.000 0.223 185 S C 0.406 174.889 174.600 -0.195 0.000 0.969 185 S CA 0.081 57.956 58.200 -0.542 0.000 0.927 185 S CB -0.393 62.346 63.200 -0.767 0.000 0.806 185 S HN 0.748 nan 8.310 nan 0.000 0.489 186 D N 1.077 121.444 120.400 -0.054 0.000 2.328 186 D HA 0.266 4.916 4.640 0.017 0.000 0.221 186 D C 1.098 177.382 176.300 -0.026 0.000 1.072 186 D CA 0.284 54.268 54.000 -0.026 0.000 0.850 186 D CB -0.672 40.135 40.800 0.010 0.000 0.922 186 D HN 0.492 nan 8.370 nan 0.000 0.516 187 G N 1.105 109.889 108.800 -0.026 0.000 2.470 187 G HA2 -0.294 3.676 3.960 0.017 0.000 0.286 187 G HA3 -0.294 3.676 3.960 0.017 0.000 0.286 187 G C -0.265 174.627 174.900 -0.014 0.000 1.115 187 G CA -0.323 44.770 45.100 -0.013 0.000 1.122 187 G HN 0.394 nan 8.290 nan 0.000 0.522 188 K N 0.496 120.884 120.400 -0.019 0.000 2.489 188 K HA 0.425 4.755 4.320 0.017 0.000 0.278 188 K C 0.193 176.908 176.600 0.192 0.000 1.000 188 K CA 0.548 56.867 56.287 0.053 0.000 1.012 188 K CB 0.629 33.109 32.500 -0.032 0.000 0.903 188 K HN 0.481 nan 8.250 nan 0.000 0.485 189 D N -0.029 120.471 120.400 0.167 0.000 2.926 189 D HA 0.053 4.703 4.640 0.017 0.000 0.272 189 D C -1.063 175.329 176.300 0.153 0.000 1.172 189 D CA -0.367 53.748 54.000 0.192 0.000 0.731 189 D CB 0.713 41.593 40.800 0.134 0.000 1.282 189 D HN 0.402 nan 8.370 nan 0.000 0.430 190 S N -0.195 115.607 115.700 0.170 0.000 2.686 190 S HA 0.771 5.252 4.470 0.017 0.000 0.270 190 S C 0.100 174.737 174.600 0.061 0.000 1.194 190 S CA -0.503 57.775 58.200 0.130 0.000 0.990 190 S CB 1.394 64.705 63.200 0.184 0.000 1.029 190 S HN 0.755 nan 8.310 nan 0.000 0.560 191 c N -0.703 117.927 118.600 0.051 0.000 3.340 191 c HA 0.530 5.110 4.570 0.017 0.000 0.333 191 c C 1.646 175.763 174.090 0.045 0.000 1.464 191 c CA -0.677 55.673 56.329 0.035 0.000 1.337 191 c CB 0.834 43.366 42.510 0.038 0.000 1.740 191 c HN 1.089 nan 8.230 nan 0.000 0.450 192 K N 0.898 121.324 120.400 0.044 0.000 2.052 192 K HA -0.162 4.168 4.320 0.017 0.000 0.215 192 K C 1.680 178.331 176.600 0.085 0.000 1.053 192 K CA 2.171 58.499 56.287 0.068 0.000 0.934 192 K CB -0.573 31.957 32.500 0.050 0.000 0.717 192 K HN 0.864 nan 8.250 nan 0.000 0.450 193 G N 1.246 110.087 108.800 0.070 0.000 2.559 193 G HA2 -0.193 3.777 3.960 0.017 0.000 0.216 193 G HA3 -0.193 3.777 3.960 0.017 0.000 0.216 193 G C 0.810 175.768 174.900 0.098 0.000 1.126 193 G CA 0.630 45.776 45.100 0.077 0.000 0.778 193 G HN 0.265 nan 8.290 nan 0.000 0.543 194 D N 0.474 120.930 120.400 0.093 0.000 2.349 194 D HA 0.054 4.705 4.640 0.017 0.000 0.215 194 D C 1.004 177.365 176.300 0.101 0.000 1.016 194 D CA 0.097 54.157 54.000 0.101 0.000 0.870 194 D CB 0.203 41.059 40.800 0.092 0.000 0.917 194 D HN 0.078 nan 8.370 nan 0.000 0.524 195 S N -0.188 115.567 115.700 0.092 0.000 2.599 195 S HA 0.210 4.690 4.470 0.017 0.000 0.303 195 S C 1.620 176.230 174.600 0.017 0.000 1.267 195 S CA 0.890 59.138 58.200 0.079 0.000 1.055 195 S CB 0.786 64.041 63.200 0.092 0.000 0.790 195 S HN 0.513 nan 8.310 nan 0.000 0.500 196 G N 2.286 111.106 108.800 0.032 0.000 2.284 196 G HA2 -0.209 3.761 3.960 0.017 0.000 0.247 196 G HA3 -0.209 3.761 3.960 0.017 0.000 0.247 196 G C 0.483 175.456 174.900 0.122 0.000 1.012 196 G CA 0.057 45.185 45.100 0.046 0.000 0.618 196 G HN 1.176 nan 8.290 nan 0.000 0.521 197 G N 1.281 110.165 108.800 0.139 0.000 2.699 197 G HA2 0.513 4.483 3.960 0.017 0.000 0.246 197 G HA3 0.513 4.483 3.960 0.017 0.000 0.246 197 G C -1.619 173.402 174.900 0.203 0.000 1.219 197 G CA 0.077 45.278 45.100 0.167 0.000 0.866 197 G HN 0.436 nan 8.290 nan 0.000 0.572 198 P HA 0.130 nan 4.420 nan 0.000 0.281 198 P C -0.981 176.462 177.300 0.239 0.000 1.249 198 P CA -0.224 63.008 63.100 0.219 0.000 0.810 198 P CB 1.312 33.130 31.700 0.196 0.000 1.008 199 H N 1.755 120.913 119.070 0.146 0.000 2.786 199 H HA 0.539 5.105 4.556 0.017 0.000 0.284 199 H C -1.433 173.980 175.328 0.142 0.000 1.104 199 H CA -0.587 55.517 56.048 0.094 0.000 1.339 199 H CB 0.534 30.304 29.762 0.013 0.000 1.427 199 H HN 0.425 nan 8.280 nan 0.000 0.497 200 A N 4.263 127.116 122.820 0.055 0.000 2.292 200 A HA 0.515 4.845 4.320 0.017 0.000 0.319 200 A C -0.193 177.592 177.584 0.335 0.000 1.206 200 A CA -0.587 51.565 52.037 0.193 0.000 0.835 200 A CB 0.706 19.799 19.000 0.154 0.000 1.164 200 A HN 0.644 nan 8.150 nan 0.000 0.505 201 T N 2.091 116.848 114.554 0.337 0.000 2.779 201 T HA 0.380 4.740 4.350 0.017 0.000 0.280 201 T C -0.677 174.104 174.700 0.135 0.000 0.987 201 T CA -0.057 62.178 62.100 0.225 0.000 0.966 201 T CB 0.527 69.464 68.868 0.116 0.000 0.933 201 T HN 0.652 nan 8.240 nan 0.000 0.442 202 H N 2.432 121.233 119.070 -0.448 0.000 2.604 202 H HA 0.447 5.014 4.556 0.018 0.000 0.306 202 H C -1.603 173.571 175.328 -0.258 0.000 1.075 202 H CA -0.885 54.594 56.048 -0.948 0.000 1.357 202 H CB 0.096 28.838 29.762 -1.701 0.000 1.426 202 H HN 0.622 nan 8.280 nan 0.000 0.470 203 Y N 4.736 124.881 120.300 -0.258 0.000 2.315 203 Y HA 0.252 4.812 4.550 0.017 0.000 0.324 203 Y C -0.120 175.711 175.900 -0.115 0.000 1.062 203 Y CA -0.985 57.025 58.100 -0.149 0.000 1.159 203 Y CB 0.617 39.101 38.460 0.041 0.000 1.145 203 Y HN 0.868 nan 8.280 nan 0.000 0.442 204 R N 4.399 124.439 120.500 -0.768 0.000 3.251 204 R HA -0.232 4.118 4.340 0.017 0.000 0.249 204 R C 1.000 177.140 176.300 -0.267 0.000 0.949 204 R CA 1.217 56.992 56.100 -0.542 0.000 0.645 204 R CB -1.656 28.290 30.300 -0.590 0.000 1.065 204 R HN 1.421 nan 8.270 nan 0.000 0.452 205 G N -1.609 107.000 108.800 -0.318 0.000 2.176 205 G HA2 -0.318 3.653 3.960 0.017 0.000 0.253 205 G HA3 -0.318 3.653 3.960 0.017 0.000 0.253 205 G C 0.157 175.134 174.900 0.127 0.000 0.979 205 G CA 0.512 45.593 45.100 -0.033 0.000 0.641 205 G HN 0.459 nan 8.290 nan 0.000 0.530 206 T N -0.332 114.266 114.554 0.073 0.000 2.893 206 T HA 0.549 4.909 4.350 0.017 0.000 0.293 206 T C -0.953 173.717 174.700 -0.049 0.000 1.027 206 T CA -0.476 61.651 62.100 0.045 0.000 0.988 206 T CB 1.554 70.371 68.868 -0.085 0.000 1.043 206 T HN 0.314 nan 8.240 nan 0.000 0.461 207 W N 1.923 123.137 121.300 -0.142 0.000 2.438 207 W HA 0.661 5.334 4.660 0.020 0.000 0.324 207 W C -0.788 175.416 176.519 -0.526 0.000 1.119 207 W CA -0.429 56.805 57.345 -0.186 0.000 1.221 207 W CB 0.701 29.981 29.460 -0.301 0.000 1.253 207 W HN 0.570 nan 8.180 nan 0.000 0.555 208 Y N 2.071 122.451 120.300 0.133 0.000 2.545 208 Y HA 0.448 5.009 4.550 0.018 0.000 0.348 208 Y C -0.473 175.450 175.900 0.039 0.000 1.002 208 Y CA -1.521 56.619 58.100 0.067 0.000 1.039 208 Y CB 1.266 39.808 38.460 0.137 0.000 1.271 208 Y HN 0.116 nan 8.280 nan 0.000 0.467 209 L N 2.410 123.744 121.223 0.185 0.000 2.325 209 L HA 0.338 4.688 4.340 0.017 0.000 0.284 209 L C 0.763 177.762 176.870 0.214 0.000 1.089 209 L CA 0.581 55.517 54.840 0.160 0.000 0.836 209 L CB 0.229 42.364 42.059 0.128 0.000 1.184 209 L HN 0.902 nan 8.230 nan 0.000 0.444 210 T N 0.598 115.311 114.554 0.265 0.000 2.971 210 T HA 0.561 4.921 4.350 0.017 0.000 0.252 210 T C 0.614 175.523 174.700 0.349 0.000 1.022 210 T CA 0.236 62.478 62.100 0.238 0.000 0.980 210 T CB 0.326 69.290 68.868 0.160 0.000 1.044 210 T HN 0.693 nan 8.240 nan 0.000 0.501 211 G N 0.465 109.503 108.800 0.397 0.000 2.684 211 G HA2 0.674 4.644 3.960 0.017 0.000 0.290 211 G HA3 0.674 4.644 3.960 0.017 0.000 0.290 211 G C -2.026 173.048 174.900 0.290 0.000 1.425 211 G CA -1.020 44.272 45.100 0.320 0.000 0.822 211 G HN 0.335 nan 8.290 nan 0.000 0.482 212 I N 0.566 121.280 120.570 0.240 0.000 2.499 212 I HA 0.266 4.446 4.170 0.017 0.000 0.288 212 I C -0.007 176.265 176.117 0.258 0.000 1.048 212 I CA -1.093 60.350 61.300 0.238 0.000 1.062 212 I CB 2.371 40.456 38.000 0.140 0.000 1.238 212 I HN 0.168 nan 8.210 nan 0.000 0.426 213 V N 5.022 125.107 119.914 0.285 0.000 2.475 213 V HA -0.060 4.070 4.120 0.017 0.000 0.292 213 V C 0.909 177.009 176.094 0.010 0.000 1.003 213 V CA 0.919 63.267 62.300 0.079 0.000 1.120 213 V CB 0.614 32.521 31.823 0.140 0.000 0.937 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 5.384 121.000 115.700 -0.141 0.000 3.249 214 S HA 0.332 4.812 4.470 0.017 0.000 0.237 214 S C 0.073 174.767 174.600 0.157 0.000 1.007 214 S CA 0.064 58.324 58.200 0.100 0.000 0.811 214 S CB 0.526 63.812 63.200 0.143 0.000 0.832 214 S HN 0.874 nan 8.310 nan 0.000 0.573 215 W N 0.055 121.225 121.300 -0.217 0.000 2.874 215 W HA 0.637 5.307 4.660 0.017 0.000 0.403 215 W C -0.566 175.839 176.519 -0.190 0.000 1.144 215 W CA -0.454 56.771 57.345 -0.200 0.000 1.175 215 W CB 0.353 29.706 29.460 -0.178 0.000 1.483 215 W HN 0.691 nan 8.180 nan 0.000 0.591 216 G N 0.415 109.274 108.800 0.098 0.000 2.358 216 G HA2 0.289 4.259 3.960 0.017 0.000 0.301 216 G HA3 0.289 4.259 3.960 0.017 0.000 0.301 216 G C -1.941 172.992 174.900 0.055 0.000 1.539 216 G CA -0.913 44.105 45.100 -0.136 0.000 0.893 216 G HN 0.779 nan 8.290 nan 0.000 0.636 220 c N 1.271 119.870 118.600 -0.002 0.000 2.975 220 c HA 0.796 5.376 4.570 0.017 0.000 0.234 220 c C 0.029 174.130 174.090 0.018 0.000 1.666 220 c CA -0.315 56.020 56.329 0.009 0.000 1.534 220 c CB -1.196 41.323 42.510 0.015 0.000 2.642 220 c HN 0.779 nan 8.230 nan 0.000 0.516 221 T N -0.045 114.528 114.554 0.032 0.000 3.802 221 T HA 0.136 4.496 4.350 0.017 0.000 0.397 221 T C -0.391 174.340 174.700 0.052 0.000 1.404 221 T CA -0.492 61.642 62.100 0.057 0.000 1.151 221 T CB 1.057 69.977 68.868 0.087 0.000 1.329 221 T HN -0.027 nan 8.240 nan 0.000 0.474 222 V N 2.701 122.628 119.914 0.021 0.000 2.644 222 V HA 0.337 4.467 4.120 0.017 0.000 0.305 222 V C 1.657 177.703 176.094 -0.081 0.000 1.053 222 V CA 1.962 64.241 62.300 -0.035 0.000 1.186 222 V CB 0.396 32.206 31.823 -0.021 0.000 0.895 222 V HN 1.459 nan 8.190 nan 0.000 0.490 223 G N 3.394 112.067 108.800 -0.211 0.000 2.159 223 G HA2 -0.192 3.778 3.960 0.017 0.000 0.256 223 G HA3 -0.192 3.778 3.960 0.017 0.000 0.256 223 G C 0.033 174.522 174.900 -0.686 0.000 0.977 223 G CA 0.174 45.048 45.100 -0.376 0.000 0.652 223 G HN 0.816 nan 8.290 nan 0.000 0.531 224 H N -1.470 117.457 119.070 -0.239 0.000 2.895 224 H HA 0.671 5.237 4.556 0.017 0.000 0.373 224 H C -0.843 174.275 175.328 -0.350 0.000 1.174 224 H CA -0.693 55.241 56.048 -0.190 0.000 1.144 224 H CB 1.555 31.276 29.762 -0.067 0.000 1.793 224 H HN 0.063 nan 8.280 nan 0.000 0.551 225 F N -0.475 119.523 119.950 0.080 0.000 2.556 225 F HA 0.476 5.013 4.527 0.017 0.000 0.327 225 F C 1.219 176.974 175.800 -0.075 0.000 1.059 225 F CA -0.712 57.300 58.000 0.019 0.000 0.953 225 F CB 1.418 40.413 39.000 -0.008 0.000 1.227 225 F HN 0.554 nan 8.300 nan 0.000 0.478 226 G N 0.469 109.363 108.800 0.155 0.000 2.503 226 G HA2 0.494 4.464 3.960 0.017 0.000 0.257 226 G HA3 0.494 4.464 3.960 0.017 0.000 0.257 226 G C -1.300 173.413 174.900 -0.311 0.000 1.214 226 G CA -0.381 44.647 45.100 -0.121 0.000 0.839 226 G HN 0.452 nan 8.290 nan 0.000 0.559 227 V N 1.513 120.953 119.914 -0.789 0.000 2.495 227 V HA 0.486 4.616 4.120 0.017 0.000 0.298 227 V C -1.089 174.416 176.094 -0.981 0.000 1.031 227 V CA -0.729 61.040 62.300 -0.884 0.000 0.871 227 V CB 1.170 32.063 31.823 -1.550 0.000 0.988 227 V HN 0.640 nan 8.190 nan 0.000 0.432 228 Y N 0.521 120.410 120.300 -0.685 0.000 2.485 228 Y HA 0.510 5.069 4.550 0.016 0.000 0.345 228 Y C 0.812 176.408 175.900 -0.507 0.000 0.998 228 Y CA -0.945 56.768 58.100 -0.646 0.000 1.059 228 Y CB 1.769 39.616 38.460 -1.021 0.000 1.234 228 Y HN 0.550 nan 8.280 nan 0.000 0.461 229 T N 2.865 117.385 114.554 -0.057 0.000 2.888 229 T HA 0.079 4.439 4.350 0.017 0.000 0.301 229 T C 0.342 175.144 174.700 0.171 0.000 1.001 229 T CA -0.345 61.805 62.100 0.083 0.000 1.147 229 T CB 0.045 68.957 68.868 0.073 0.000 0.931 229 T HN 0.423 nan 8.240 nan 0.000 0.541 230 R N 3.891 124.584 120.500 0.322 0.000 2.429 230 R HA 0.186 4.536 4.340 0.017 0.000 0.302 230 R C 1.032 177.589 176.300 0.428 0.000 1.268 230 R CA -0.264 56.104 56.100 0.447 0.000 1.090 230 R CB -0.358 30.160 30.300 0.365 0.000 1.102 230 R HN 0.539 nan 8.270 nan 0.000 0.522 231 V N 2.439 122.589 119.914 0.394 0.000 2.453 231 V HA -0.335 3.795 4.120 0.017 0.000 0.252 231 V C 2.258 178.548 176.094 0.327 0.000 1.068 231 V CA 2.323 64.855 62.300 0.386 0.000 1.070 231 V CB -0.471 31.523 31.823 0.286 0.000 0.664 231 V HN 0.875 nan 8.190 nan 0.000 0.461 232 S N -0.354 115.468 115.700 0.203 0.000 2.400 232 S HA -0.291 4.189 4.470 0.017 0.000 0.232 232 S C 1.783 176.450 174.600 0.112 0.000 1.025 232 S CA 1.318 59.590 58.200 0.119 0.000 0.993 232 S CB -0.452 62.764 63.200 0.025 0.000 0.808 232 S HN 0.657 nan 8.310 nan 0.000 0.478 233 Q N -0.164 119.684 119.800 0.080 0.000 2.436 233 Q HA 0.038 4.388 4.340 0.017 0.000 0.209 233 Q C 0.471 176.382 176.000 -0.148 0.000 0.965 233 Q CA 0.905 56.677 55.803 -0.051 0.000 0.910 233 Q CB -0.208 28.456 28.738 -0.122 0.000 0.980 233 Q HN 0.859 nan 8.270 nan 0.000 0.491 234 Y N -1.049 119.414 120.300 0.271 0.000 2.531 234 Y HA 0.114 4.674 4.550 0.018 0.000 0.249 234 Y C 1.712 177.816 175.900 0.341 0.000 1.168 234 Y CA -0.462 57.831 58.100 0.322 0.000 1.226 234 Y CB 0.373 38.941 38.460 0.181 0.000 1.177 234 Y HN -0.038 nan 8.280 nan 0.000 0.527 235 I N 0.574 121.343 120.570 0.332 0.000 2.127 235 I HA -0.284 3.896 4.170 0.017 0.000 0.241 235 I C 1.956 178.205 176.117 0.220 0.000 1.075 235 I CA 1.691 63.137 61.300 0.243 0.000 1.334 235 I CB -1.048 37.052 38.000 0.167 0.000 1.040 235 I HN 0.362 nan 8.210 nan 0.000 0.405 236 E N -0.508 119.821 120.200 0.215 0.000 2.077 236 E HA -0.280 4.081 4.350 0.017 0.000 0.193 236 E C 2.092 178.822 176.600 0.217 0.000 0.989 236 E CA 1.553 58.055 56.400 0.169 0.000 0.800 236 E CB -0.384 29.399 29.700 0.139 0.000 0.746 236 E HN 0.563 nan 8.360 nan 0.000 0.452 237 W N 1.778 123.174 121.300 0.160 0.000 2.335 237 W HA -0.201 4.469 4.660 0.016 0.000 0.311 237 W C 1.825 178.398 176.519 0.090 0.000 1.213 237 W CA 1.532 58.990 57.345 0.188 0.000 1.274 237 W CB -0.318 29.393 29.460 0.418 0.000 1.148 237 W HN -0.041 nan 8.180 nan 0.000 0.498 238 L N 0.016 121.376 121.223 0.230 0.000 1.994 238 L HA -0.275 4.075 4.340 0.017 0.000 0.208 238 L C 2.702 179.437 176.870 -0.225 0.000 1.071 238 L CA 1.793 56.597 54.840 -0.061 0.000 0.745 238 L CB -1.293 40.834 42.059 0.112 0.000 0.892 238 L HN 0.057 nan 8.230 nan 0.000 0.431 239 Q N 0.045 119.787 119.800 -0.096 0.000 2.096 239 Q HA -0.289 4.061 4.340 0.017 0.000 0.204 239 Q C 2.233 178.128 176.000 -0.176 0.000 0.982 239 Q CA 1.786 57.512 55.803 -0.127 0.000 0.850 239 Q CB -0.207 28.510 28.738 -0.035 0.000 0.901 239 Q HN 0.387 nan 8.270 nan 0.000 0.422 240 K N 0.928 121.235 120.400 -0.155 0.000 2.057 240 K HA -0.128 4.202 4.320 0.017 0.000 0.207 240 K C 2.003 178.454 176.600 -0.248 0.000 1.049 240 K CA 0.872 57.064 56.287 -0.159 0.000 0.931 240 K CB -0.011 32.419 32.500 -0.117 0.000 0.714 240 K HN 0.150 nan 8.250 nan 0.000 0.440 241 L N 0.400 121.383 121.223 -0.399 0.000 2.093 241 L HA -0.130 4.220 4.340 0.017 0.000 0.208 241 L C 2.494 179.043 176.870 -0.535 0.000 1.085 241 L CA 1.008 55.562 54.840 -0.476 0.000 0.755 241 L CB -0.243 41.398 42.059 -0.698 0.000 0.904 241 L HN 0.288 nan 8.230 nan 0.000 0.435 242 M N -0.851 118.313 119.600 -0.726 0.000 2.460 242 M HA -0.134 4.357 4.480 0.017 0.000 0.263 242 M C 1.875 178.040 176.300 -0.225 0.000 1.071 242 M CA 1.399 56.141 55.300 -0.930 0.000 1.096 242 M CB -0.188 31.783 32.600 -1.048 0.000 1.408 242 M HN 0.162 nan 8.290 nan 0.000 0.463 243 R N -0.720 119.683 120.500 -0.162 0.000 2.317 243 R HA 0.164 4.515 4.340 0.017 0.000 0.208 243 R C 0.350 176.648 176.300 -0.004 0.000 0.914 243 R CA -0.104 55.972 56.100 -0.040 0.000 1.060 243 R CB 0.229 30.499 30.300 -0.051 0.000 1.015 243 R HN 0.135 nan 8.270 nan 0.000 0.498 244 S N 0.798 116.488 115.700 -0.018 0.000 2.652 244 S HA 0.162 4.642 4.470 0.017 0.000 0.270 244 S C -0.046 174.597 174.600 0.072 0.000 1.243 244 S CA -0.677 57.528 58.200 0.008 0.000 0.999 244 S CB 1.368 64.546 63.200 -0.036 0.000 0.973 244 S HN 0.102 nan 8.310 nan 0.000 0.544 245 E N 2.224 122.452 120.200 0.047 0.000 2.343 245 E HA 0.264 4.624 4.350 0.017 0.000 0.269 245 E C -2.086 174.548 176.600 0.055 0.000 1.047 245 E CA -1.669 54.763 56.400 0.052 0.000 0.874 245 E CB 0.103 29.820 29.700 0.028 0.000 1.033 245 E HN 0.370 nan 8.360 nan 0.000 0.409 246 P HA 0.069 nan 4.420 nan 0.000 0.272 246 P C -0.589 176.722 177.300 0.017 0.000 1.230 246 P CA -0.130 62.994 63.100 0.040 0.000 0.788 246 P CB 0.810 32.522 31.700 0.020 0.000 0.949 247 R N 1.716 122.220 120.500 0.006 0.000 2.643 247 R HA 0.333 4.684 4.340 0.017 0.000 0.272 247 R C -1.422 174.868 176.300 -0.016 0.000 0.995 247 R CA -1.839 54.256 56.100 -0.009 0.000 1.032 247 R CB -0.469 29.818 30.300 -0.021 0.000 1.126 247 R HN 0.315 nan 8.270 nan 0.000 0.505 248 P HA -0.134 nan 4.420 nan 0.000 0.214 248 P C 0.514 177.795 177.300 -0.032 0.000 1.163 248 P CA 1.198 64.285 63.100 -0.021 0.000 0.889 248 P CB 0.002 31.689 31.700 -0.021 0.000 0.790 249 G N -1.431 107.337 108.800 -0.053 0.000 2.528 249 G HA2 0.286 4.256 3.960 0.017 0.000 0.289 249 G HA3 0.286 4.256 3.960 0.017 0.000 0.289 249 G C 1.070 175.914 174.900 -0.093 0.000 1.192 249 G CA -0.528 44.524 45.100 -0.079 0.000 0.921 249 G HN -0.061 nan 8.290 nan 0.000 0.512 250 V N 0.185 120.032 119.914 -0.111 0.000 2.283 250 V HA -0.025 4.105 4.120 0.017 0.000 0.243 250 V C 1.342 177.313 176.094 -0.206 0.000 1.039 250 V CA 0.788 63.035 62.300 -0.089 0.000 1.016 250 V CB -0.653 31.201 31.823 0.051 0.000 0.650 250 V HN 0.447 nan 8.190 nan 0.000 0.449 251 L N 1.311 122.252 121.223 -0.471 0.000 2.360 251 L HA 0.472 4.822 4.340 0.017 0.000 0.276 251 L C -0.665 176.022 176.870 -0.305 0.000 1.121 251 L CA 0.223 54.721 54.840 -0.571 0.000 0.845 251 L CB 0.888 42.278 42.059 -1.114 0.000 1.143 251 L HN 0.216 nan 8.230 nan 0.000 0.452 252 L N 5.351 126.462 121.223 -0.186 0.000 2.438 252 L HA 0.599 4.949 4.340 0.017 0.000 0.270 252 L C -1.102 175.755 176.870 -0.022 0.000 0.972 252 L CA -0.478 54.308 54.840 -0.090 0.000 0.831 252 L CB 1.642 43.668 42.059 -0.055 0.000 1.273 252 L HN 0.551 nan 8.230 nan 0.000 0.405 253 R N 3.758 124.263 120.500 0.009 0.000 2.265 253 R HA 0.834 5.184 4.340 0.017 0.000 0.328 253 R C -0.668 175.702 176.300 0.117 0.000 0.969 253 R CA -0.112 56.038 56.100 0.083 0.000 0.832 253 R CB 1.569 31.909 30.300 0.068 0.000 1.139 253 R HN 0.760 nan 8.270 nan 0.000 0.457 254 A N 5.566 128.520 122.820 0.223 0.000 2.324 254 A HA 0.684 5.014 4.320 0.017 0.000 0.330 254 A C -2.314 175.500 177.584 0.385 0.000 1.165 254 A CA -1.913 50.270 52.037 0.244 0.000 0.813 254 A CB 0.538 19.631 19.000 0.156 0.000 1.197 254 A HN 0.508 nan 8.150 nan 0.000 0.484 255 P HA 0.247 nan 4.420 nan 0.000 0.269 255 P C -1.046 176.485 177.300 0.386 0.000 1.209 255 P CA 0.340 63.585 63.100 0.242 0.000 0.776 255 P CB 0.447 32.223 31.700 0.127 0.000 0.876 256 F N 2.952 122.927 119.950 0.041 0.000 2.561 256 F HA 0.497 5.035 4.527 0.018 0.000 0.313 256 F C -2.339 173.398 175.800 -0.106 0.000 1.126 256 F CA -2.408 55.540 58.000 -0.088 0.000 0.918 256 F CB 0.795 39.518 39.000 -0.461 0.000 1.199 256 F HN 0.220 nan 8.300 nan 0.000 0.444 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.470 63.100 -1.050 0.000 0.800 257 P CB 0.000 31.312 31.700 -0.646 0.000 0.726