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 3m6s_1_L DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKIDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK YSEEAKLNRE E 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.710 176.870 -0.266 0.000 1.165 2 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 2 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 3 F N 2.149 122.080 119.950 -0.032 0.000 2.682 3 F HA 0.468 4.995 4.527 0.000 0.000 0.308 3 F C 1.713 177.517 175.800 0.007 0.000 1.093 3 F CA 0.545 58.536 58.000 -0.016 0.000 1.244 3 F CB 1.096 40.076 39.000 -0.033 0.000 1.052 3 F HN 0.728 nan 8.300 nan 0.000 0.573 4 G N 0.394 109.249 108.800 0.092 0.000 2.176 4 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 4 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 4 G C 1.023 175.873 174.900 -0.084 0.000 0.979 4 G CA 0.439 45.578 45.100 0.064 0.000 0.641 4 G HN 0.531 nan 8.290 nan 0.000 0.530 5 A N -0.178 122.477 122.820 -0.274 0.000 1.896 5 A HA 0.666 4.986 4.320 -0.000 0.000 0.213 5 A C 1.206 178.438 177.584 -0.586 0.000 1.306 5 A CA 0.785 52.334 52.037 -0.813 0.000 0.626 5 A CB -0.036 18.577 19.000 -0.645 0.000 0.994 5 A HN 0.739 nan 8.150 nan 0.000 0.475 6 I N 0.679 121.042 120.570 -0.345 0.000 2.662 6 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 6 I C 1.236 177.230 176.117 -0.207 0.000 1.161 6 I CA 0.705 61.848 61.300 -0.261 0.000 1.415 6 I CB 0.508 38.401 38.000 -0.178 0.000 1.385 6 I HN 0.613 nan 8.210 nan 0.000 0.552 7 A N 4.528 127.227 122.820 -0.203 0.000 2.783 7 A HA -0.174 4.146 4.320 -0.000 0.000 0.292 7 A C 0.934 178.436 177.584 -0.138 0.000 1.495 7 A CA 1.099 53.047 52.037 -0.148 0.000 0.787 7 A CB -2.001 16.936 19.000 -0.105 0.000 1.017 7 A HN 1.047 nan 8.150 nan 0.000 0.516 8 G N -1.068 107.614 108.800 -0.197 0.000 2.844 8 G HA2 0.483 4.443 3.960 -0.000 0.000 0.204 8 G HA3 0.483 4.443 3.960 -0.000 0.000 0.204 8 G C 0.668 175.503 174.900 -0.109 0.000 1.815 8 G CA 0.351 45.363 45.100 -0.146 0.000 0.739 8 G HN 1.133 nan 8.290 nan 0.000 0.807 9 F N 0.484 120.354 119.950 -0.133 0.000 2.710 9 F HA 0.503 5.029 4.527 -0.000 0.000 0.298 9 F C 0.677 176.366 175.800 -0.185 0.000 1.137 9 F CA -0.360 57.544 58.000 -0.160 0.000 1.444 9 F CB -0.057 38.825 39.000 -0.196 0.000 1.111 9 F HN -0.117 nan 8.300 nan 0.000 0.580 10 I N 3.038 123.293 120.570 -0.525 0.000 2.442 10 I HA 0.135 4.305 4.170 -0.000 0.000 0.279 10 I C 0.848 176.797 176.117 -0.281 0.000 1.081 10 I CA -0.267 60.810 61.300 -0.371 0.000 1.197 10 I CB 0.867 38.562 38.000 -0.509 0.000 1.394 10 I HN 0.252 nan 8.210 nan 0.000 0.488 11 E N 3.561 123.664 120.200 -0.161 0.000 2.338 11 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 11 E C 0.856 177.384 176.600 -0.121 0.000 1.007 11 E CA 0.208 56.535 56.400 -0.122 0.000 0.849 11 E CB 0.297 29.959 29.700 -0.064 0.000 0.774 11 E HN 0.611 nan 8.360 nan 0.000 0.506 12 G N -0.013 108.703 108.800 -0.140 0.000 2.642 12 G HA2 0.540 4.500 3.960 -0.000 0.000 0.293 12 G HA3 0.540 4.500 3.960 -0.000 0.000 0.293 12 G C -0.588 174.177 174.900 -0.225 0.000 1.341 12 G CA -0.466 44.559 45.100 -0.125 0.000 0.916 12 G HN 0.172 nan 8.290 nan 0.000 0.474 13 G N -1.294 107.401 108.800 -0.175 0.000 2.522 13 G HA2 0.516 4.475 3.960 -0.000 0.000 0.304 13 G HA3 0.516 4.475 3.960 -0.000 0.000 0.304 13 G C -1.172 173.690 174.900 -0.064 0.000 1.210 13 G CA -0.615 44.349 45.100 -0.227 0.000 0.960 13 G HN 0.407 nan 8.290 nan 0.000 0.497 14 W N 1.131 122.388 121.300 -0.071 0.000 2.336 14 W HA 0.338 4.998 4.660 -0.000 0.000 0.315 14 W C 1.261 177.667 176.519 -0.189 0.000 1.016 14 W CA -1.038 56.229 57.345 -0.130 0.000 1.318 14 W CB 0.628 29.994 29.460 -0.158 0.000 1.247 14 W HN 0.711 nan 8.180 nan 0.000 0.414 15 T N -1.433 113.148 114.554 0.044 0.000 2.962 15 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 15 T C 1.912 176.526 174.700 -0.143 0.000 1.088 15 T CA 1.492 63.570 62.100 -0.037 0.000 1.127 15 T CB 0.006 68.861 68.868 -0.022 0.000 0.883 15 T HN 0.411 nan 8.240 nan 0.000 0.493 16 G N 0.848 109.453 108.800 -0.324 0.000 2.443 16 G HA2 0.055 4.015 3.960 -0.000 0.000 0.219 16 G HA3 0.055 4.015 3.960 -0.000 0.000 0.219 16 G C 0.681 175.152 174.900 -0.716 0.000 1.131 16 G CA 0.028 44.754 45.100 -0.624 0.000 0.775 16 G HN 0.589 nan 8.290 nan 0.000 0.547 17 M N 2.207 121.453 119.600 -0.591 0.000 2.094 17 M HA 0.341 4.821 4.480 -0.000 0.000 0.348 17 M C 0.994 177.247 176.300 -0.078 0.000 1.267 17 M CA -0.443 54.719 55.300 -0.229 0.000 1.125 17 M CB 1.297 33.932 32.600 0.059 0.000 1.527 17 M HN -0.007 nan 8.290 nan 0.000 0.447 18 V N 0.953 120.831 119.914 -0.060 0.000 3.661 18 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 18 V C 0.783 176.849 176.094 -0.046 0.000 1.315 18 V CA 0.600 62.871 62.300 -0.049 0.000 1.072 18 V CB -0.079 31.716 31.823 -0.047 0.000 0.830 18 V HN 0.855 nan 8.190 nan 0.000 0.443 19 D N 0.577 120.960 120.400 -0.028 0.000 2.427 19 D HA 0.492 5.132 4.640 -0.000 0.000 0.224 19 D C 0.667 176.929 176.300 -0.064 0.000 1.157 19 D CA 0.727 54.703 54.000 -0.041 0.000 0.828 19 D CB 0.660 41.454 40.800 -0.010 0.000 0.974 19 D HN 0.672 nan 8.370 nan 0.000 0.498 20 G N -1.079 107.671 108.800 -0.084 0.000 2.349 20 G HA2 0.160 4.120 3.960 -0.000 0.000 0.294 20 G HA3 0.160 4.120 3.960 -0.000 0.000 0.294 20 G C -0.976 173.866 174.900 -0.096 0.000 1.380 20 G CA -0.777 44.245 45.100 -0.130 0.000 0.811 20 G HN -0.035 nan 8.290 nan 0.000 0.519 21 W N -0.442 120.660 121.300 -0.329 0.000 2.588 21 W HA 0.348 5.008 4.660 0.000 0.000 0.277 21 W C 0.027 176.192 176.519 -0.590 0.000 1.221 21 W CA 0.388 57.386 57.345 -0.578 0.000 1.355 21 W CB -0.173 28.714 29.460 -0.954 0.000 1.083 21 W HN 0.391 nan 8.180 nan 0.000 0.581 22 Y N -0.747 119.653 120.300 0.167 0.000 2.536 22 Y HA 0.741 5.291 4.550 -0.000 0.000 0.347 22 Y C 0.737 176.626 175.900 -0.019 0.000 1.000 22 Y CA -1.035 57.075 58.100 0.016 0.000 1.051 22 Y CB 1.210 39.654 38.460 -0.028 0.000 1.259 22 Y HN -0.112 nan 8.280 nan 0.000 0.468 23 G N -0.058 108.790 108.800 0.080 0.000 2.450 23 G HA2 0.471 4.431 3.960 -0.000 0.000 0.273 23 G HA3 0.471 4.431 3.960 -0.000 0.000 0.273 23 G C -2.380 172.488 174.900 -0.053 0.000 1.221 23 G CA -0.810 44.240 45.100 -0.084 0.000 0.900 23 G HN 0.371 nan 8.290 nan 0.000 0.483 24 Y N -0.350 120.235 120.300 0.475 0.000 2.570 24 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 24 Y C -0.216 175.850 175.900 0.277 0.000 1.014 24 Y CA -0.935 57.427 58.100 0.436 0.000 1.063 24 Y CB 2.321 40.922 38.460 0.235 0.000 1.272 24 Y HN 0.606 nan 8.280 nan 0.000 0.477 25 H N 2.543 121.732 119.070 0.198 0.000 2.800 25 H HA 0.292 4.848 4.556 -0.000 0.000 0.322 25 H C -1.272 174.016 175.328 -0.067 0.000 0.979 25 H CA -0.792 55.079 56.048 -0.295 0.000 1.277 25 H CB 0.682 29.972 29.762 -0.785 0.000 1.484 25 H HN 0.961 nan 8.280 nan 0.000 0.512 26 H N 2.910 121.704 119.070 -0.459 0.000 2.496 26 H HA 0.439 4.995 4.556 -0.000 0.000 0.342 26 H C -0.769 174.247 175.328 -0.520 0.000 1.170 26 H CA -1.121 54.731 56.048 -0.326 0.000 1.274 26 H CB 1.232 30.888 29.762 -0.177 0.000 1.538 26 H HN 0.571 nan 8.280 nan 0.000 0.542 27 Q N 1.991 121.769 119.800 -0.037 0.000 2.406 27 Q HA 0.265 4.605 4.340 -0.000 0.000 0.244 27 Q C -1.476 174.469 176.000 -0.091 0.000 0.884 27 Q CA -0.691 55.065 55.803 -0.078 0.000 0.813 27 Q CB 0.892 29.610 28.738 -0.034 0.000 1.368 27 Q HN 0.987 nan 8.270 nan 0.000 0.439 28 N N 1.095 119.692 118.700 -0.171 0.000 3.470 28 N HA 0.179 4.919 4.740 -0.000 0.000 0.361 28 N C 0.360 175.797 175.510 -0.121 0.000 1.536 28 N CA -0.399 52.556 53.050 -0.159 0.000 0.642 28 N CB 0.187 38.531 38.487 -0.238 0.000 2.002 28 N HN 0.470 nan 8.380 nan 0.000 0.620 29 E N -0.876 119.254 120.200 -0.118 0.000 2.230 29 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 29 E C 0.956 177.507 176.600 -0.081 0.000 0.987 29 E CA 0.527 56.879 56.400 -0.080 0.000 0.841 29 E CB 0.107 29.768 29.700 -0.066 0.000 0.783 29 E HN 0.534 nan 8.360 nan 0.000 0.481 30 Q N -0.451 119.281 119.800 -0.114 0.000 2.424 30 Q HA 0.217 4.557 4.340 -0.000 0.000 0.204 30 Q C 0.630 176.577 176.000 -0.088 0.000 0.933 30 Q CA 0.430 56.175 55.803 -0.097 0.000 0.929 30 Q CB 1.346 30.016 28.738 -0.114 0.000 1.037 30 Q HN 0.190 nan 8.270 nan 0.000 0.511 31 G N 0.735 109.471 108.800 -0.106 0.000 2.369 31 G HA2 0.114 4.074 3.960 -0.000 0.000 0.295 31 G HA3 0.114 4.074 3.960 -0.000 0.000 0.295 31 G C -1.275 173.584 174.900 -0.069 0.000 1.298 31 G CA -0.348 44.714 45.100 -0.064 0.000 0.940 31 G HN 0.201 nan 8.290 nan 0.000 0.536 32 S N -1.420 114.285 115.700 0.009 0.000 2.627 32 S HA 1.057 5.527 4.470 -0.000 0.000 0.283 32 S C 0.083 174.675 174.600 -0.013 0.000 1.127 32 S CA 0.453 58.669 58.200 0.026 0.000 0.863 32 S CB 2.007 65.162 63.200 -0.075 0.000 1.121 32 S HN 2.792 nan 8.310 nan 0.000 0.479 33 G N -0.228 108.359 108.800 -0.356 0.000 2.313 33 G HA2 0.457 4.417 3.960 -0.000 0.000 0.296 33 G HA3 0.457 4.417 3.960 -0.000 0.000 0.296 33 G C -2.463 172.056 174.900 -0.635 0.000 1.356 33 G CA -0.840 44.022 45.100 -0.398 0.000 0.833 33 G HN 0.633 nan 8.290 nan 0.000 0.552 34 Y N -0.053 120.153 120.300 -0.157 0.000 2.387 34 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 34 Y C 0.635 176.498 175.900 -0.062 0.000 1.067 34 Y CA 0.022 58.053 58.100 -0.115 0.000 1.114 34 Y CB 2.437 40.853 38.460 -0.072 0.000 1.208 34 Y HN 0.907 nan 8.280 nan 0.000 0.458 35 A N 1.652 124.584 122.820 0.188 0.000 2.408 35 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 35 A C -0.952 176.789 177.584 0.260 0.000 1.040 35 A CA -0.681 51.472 52.037 0.192 0.000 0.707 35 A CB 0.547 19.643 19.000 0.160 0.000 1.235 35 A HN 0.881 nan 8.150 nan 0.000 0.418 36 A N 1.744 124.676 122.820 0.187 0.000 2.425 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.249 36 A C 0.197 177.880 177.584 0.165 0.000 1.084 36 A CA -0.152 51.975 52.037 0.150 0.000 0.781 36 A CB 0.145 19.196 19.000 0.086 0.000 1.019 36 A HN 0.796 nan 8.150 nan 0.000 0.490 37 D N 2.405 122.874 120.400 0.114 0.000 2.342 37 D HA 0.096 4.735 4.640 -0.000 0.000 0.260 37 D C 0.612 177.005 176.300 0.155 0.000 1.278 37 D CA -0.376 53.724 54.000 0.166 0.000 0.910 37 D CB 0.546 41.393 40.800 0.079 0.000 1.079 37 D HN 0.314 nan 8.370 nan 0.000 0.496 38 L N 5.253 126.563 121.223 0.146 0.000 2.056 38 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 38 L C 2.456 179.390 176.870 0.105 0.000 1.078 38 L CA 1.475 56.376 54.840 0.101 0.000 0.749 38 L CB -0.751 41.358 42.059 0.083 0.000 0.901 38 L HN 0.483 nan 8.230 nan 0.000 0.433 39 K N -0.719 119.754 120.400 0.122 0.000 2.025 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 39 K C 2.194 178.876 176.600 0.136 0.000 1.049 39 K CA 1.660 58.015 56.287 0.113 0.000 0.933 39 K CB 0.048 32.612 32.500 0.107 0.000 0.714 39 K HN 0.452 nan 8.250 nan 0.000 0.438 40 S N -0.765 115.036 115.700 0.170 0.000 2.446 40 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 40 S C 1.905 176.723 174.600 0.364 0.000 1.016 40 S CA 1.155 59.484 58.200 0.216 0.000 0.943 40 S CB -0.146 63.150 63.200 0.160 0.000 0.786 40 S HN 0.209 nan 8.310 nan 0.000 0.508 41 T N 2.092 116.833 114.554 0.312 0.000 2.737 41 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 41 T C 1.929 176.721 174.700 0.154 0.000 1.038 41 T CA 1.758 63.989 62.100 0.218 0.000 1.144 41 T CB -0.494 68.399 68.868 0.041 0.000 0.866 41 T HN 0.440 nan 8.240 nan 0.000 0.434 42 Q N 1.720 121.581 119.800 0.101 0.000 2.096 42 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 42 Q C 1.993 178.062 176.000 0.116 0.000 0.982 42 Q CA 1.936 57.776 55.803 0.063 0.000 0.850 42 Q CB -0.808 27.959 28.738 0.048 0.000 0.901 42 Q HN 0.521 nan 8.270 nan 0.000 0.422 43 N N -0.728 118.066 118.700 0.158 0.000 2.104 43 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 43 N C 1.434 177.099 175.510 0.258 0.000 1.024 43 N CA 1.812 54.968 53.050 0.175 0.000 0.853 43 N CB -0.402 38.182 38.487 0.163 0.000 1.008 43 N HN 0.356 nan 8.380 nan 0.000 0.424 44 A N 0.731 123.780 122.820 0.382 0.000 1.873 44 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 44 A C 2.290 180.201 177.584 0.545 0.000 1.186 44 A CA 1.432 53.817 52.037 0.580 0.000 0.616 44 A CB -0.941 18.549 19.000 0.817 0.000 0.823 44 A HN 0.576 nan 8.150 nan 0.000 0.442 45 I N -1.083 119.727 120.570 0.400 0.000 2.361 45 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 45 I C 1.485 177.690 176.117 0.146 0.000 1.133 45 I CA 2.294 63.717 61.300 0.205 0.000 1.413 45 I CB -0.256 37.629 38.000 -0.191 0.000 1.073 45 I HN 0.152 nan 8.210 nan 0.000 0.424 46 D N 1.321 121.797 120.400 0.126 0.000 2.084 46 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 46 D C 2.163 178.508 176.300 0.075 0.000 0.990 46 D CA 1.725 55.775 54.000 0.082 0.000 0.826 46 D CB -0.221 40.623 40.800 0.074 0.000 0.971 46 D HN 0.579 nan 8.370 nan 0.000 0.453 47 E N 0.034 120.290 120.200 0.094 0.000 2.106 47 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 47 E C 2.137 178.703 176.600 -0.057 0.000 0.984 47 E CA 0.340 56.744 56.400 0.006 0.000 0.806 47 E CB 0.164 29.859 29.700 -0.008 0.000 0.750 47 E HN 0.237 nan 8.360 nan 0.000 0.458 48 I N 1.214 121.789 120.570 0.008 0.000 2.315 48 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 48 I C 2.263 178.406 176.117 0.044 0.000 1.117 48 I CA 1.231 62.537 61.300 0.009 0.000 1.404 48 I CB -1.283 36.816 38.000 0.165 0.000 1.071 48 I HN 0.082 nan 8.210 nan 0.000 0.419 49 T N 1.220 115.816 114.554 0.069 0.000 2.684 49 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 49 T C 1.830 176.539 174.700 0.015 0.000 1.036 49 T CA 1.732 63.858 62.100 0.043 0.000 1.148 49 T CB -0.325 68.564 68.868 0.036 0.000 0.863 49 T HN 0.238 nan 8.240 nan 0.000 0.436 50 N N 1.182 119.885 118.700 0.005 0.000 2.104 50 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 50 N C 1.794 177.290 175.510 -0.023 0.000 1.024 50 N CA 1.415 54.460 53.050 -0.009 0.000 0.853 50 N CB -0.249 38.231 38.487 -0.013 0.000 1.008 50 N HN 0.416 nan 8.380 nan 0.000 0.424 51 K N 0.177 120.551 120.400 -0.043 0.000 2.026 51 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 51 K C 1.869 178.453 176.600 -0.026 0.000 1.048 51 K CA 1.240 57.495 56.287 -0.052 0.000 0.929 51 K CB -0.126 32.318 32.500 -0.093 0.000 0.713 51 K HN -0.015 nan 8.250 nan 0.000 0.439 52 V N 2.368 122.275 119.914 -0.012 0.000 2.287 52 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 52 V C 2.025 178.117 176.094 -0.003 0.000 1.053 52 V CA 2.035 64.334 62.300 -0.001 0.000 1.027 52 V CB -0.693 31.138 31.823 0.014 0.000 0.646 52 V HN 0.419 nan 8.190 nan 0.000 0.447 53 N N 0.101 118.800 118.700 -0.002 0.000 2.223 53 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 53 N C 2.083 177.590 175.510 -0.004 0.000 1.016 53 N CA 1.686 54.734 53.050 -0.003 0.000 0.863 53 N CB -0.337 38.149 38.487 -0.001 0.000 0.983 53 N HN 0.432 nan 8.380 nan 0.000 0.429 54 S N 0.327 116.023 115.700 -0.006 0.000 2.345 54 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 54 S C 2.252 176.852 174.600 -0.000 0.000 1.031 54 S CA 0.670 58.868 58.200 -0.004 0.000 0.996 54 S CB -0.349 62.845 63.200 -0.009 0.000 0.882 54 S HN 0.062 nan 8.310 nan 0.000 0.445 55 V N 1.896 121.809 119.914 -0.002 0.000 2.380 55 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 55 V C 1.973 178.066 176.094 -0.001 0.000 1.063 55 V CA 1.684 63.986 62.300 0.003 0.000 1.055 55 V CB -0.644 31.179 31.823 -0.000 0.000 0.657 55 V HN 0.409 nan 8.190 nan 0.000 0.455 56 I N -0.741 119.824 120.570 -0.008 0.000 2.296 56 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 56 I C 2.418 178.525 176.117 -0.017 0.000 1.087 56 I CA 1.340 62.630 61.300 -0.016 0.000 1.393 56 I CB -0.221 37.770 38.000 -0.016 0.000 1.093 56 I HN 0.250 nan 8.210 nan 0.000 0.421 57 E N 0.424 120.619 120.200 -0.009 0.000 2.358 57 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 57 E C 1.707 178.305 176.600 -0.002 0.000 1.010 57 E CA 0.404 56.800 56.400 -0.007 0.000 0.856 57 E CB 0.223 29.921 29.700 -0.004 0.000 0.795 57 E HN 0.175 nan 8.360 nan 0.000 0.504 58 K N 0.240 120.643 120.400 0.004 0.000 2.432 58 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 58 K C 0.703 177.315 176.600 0.020 0.000 1.038 58 K CA 0.186 56.482 56.287 0.015 0.000 0.986 58 K CB -0.127 32.387 32.500 0.024 0.000 0.782 58 K HN 0.132 nan 8.250 nan 0.000 0.485 59 M N 3.042 122.643 119.600 0.002 0.000 2.628 59 M HA -0.010 4.470 4.480 -0.000 0.000 0.326 59 M C -0.094 176.193 176.300 -0.023 0.000 1.613 59 M CA -0.299 54.989 55.300 -0.020 0.000 1.387 59 M CB -0.491 32.062 32.600 -0.079 0.000 1.761 59 M HN -0.028 nan 8.290 nan 0.000 0.459 60 N N 3.160 121.861 118.700 0.002 0.000 2.497 60 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 60 N C -1.321 174.178 175.510 -0.017 0.000 1.171 60 N CA 0.327 53.378 53.050 0.002 0.000 0.948 60 N CB 0.757 39.257 38.487 0.021 0.000 1.069 60 N HN 0.646 nan 8.380 nan 0.000 0.460 61 T N 3.271 117.814 114.554 -0.019 0.000 2.881 61 T HA 0.182 4.532 4.350 -0.000 0.000 0.291 61 T C -0.786 173.913 174.700 -0.001 0.000 0.990 61 T CA -0.678 61.401 62.100 -0.035 0.000 0.976 61 T CB 0.689 69.512 68.868 -0.075 0.000 0.970 61 T HN 0.460 nan 8.240 nan 0.000 0.438 62 Q N 2.931 122.733 119.800 0.004 0.000 2.293 62 Q HA 0.237 4.577 4.340 -0.000 0.000 0.251 62 Q C -0.286 175.755 176.000 0.069 0.000 0.930 62 Q CA -0.348 55.486 55.803 0.051 0.000 0.893 62 Q CB 0.971 29.739 28.738 0.051 0.000 1.215 62 Q HN 0.714 nan 8.270 nan 0.000 0.425 63 F N 2.769 122.716 119.950 -0.004 0.000 2.533 63 F HA 0.110 4.637 4.527 -0.000 0.000 0.378 63 F C 0.164 175.968 175.800 0.006 0.000 1.070 63 F CA 0.312 58.310 58.000 -0.002 0.000 1.172 63 F CB 0.301 39.300 39.000 -0.002 0.000 1.085 63 F HN 0.418 nan 8.300 nan 0.000 0.552 64 T N 3.598 117.937 114.554 -0.358 0.000 2.894 64 T HA 0.766 5.116 4.350 -0.000 0.000 0.309 64 T C -1.294 173.218 174.700 -0.313 0.000 1.208 64 T CA -0.638 61.363 62.100 -0.165 0.000 1.016 64 T CB 1.430 70.288 68.868 -0.017 0.000 1.192 64 T HN 0.911 nan 8.240 nan 0.000 0.491 65 A N 3.081 125.841 122.820 -0.100 0.000 2.394 65 A HA 0.633 4.953 4.320 -0.000 0.000 0.333 65 A C 1.269 178.843 177.584 -0.017 0.000 1.397 65 A CA -0.668 51.325 52.037 -0.075 0.000 0.884 65 A CB 0.182 19.185 19.000 0.006 0.000 1.147 65 A HN 0.908 nan 8.150 nan 0.000 0.505 66 V N 2.811 122.712 119.914 -0.022 0.000 2.282 66 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 66 V C 1.988 178.102 176.094 0.033 0.000 1.057 66 V CA 2.135 64.450 62.300 0.026 0.000 1.032 66 V CB -1.068 30.770 31.823 0.026 0.000 0.645 66 V HN 0.879 nan 8.190 nan 0.000 0.447 67 G N 0.405 109.212 108.800 0.011 0.000 2.544 67 G HA2 0.381 4.341 3.960 -0.000 0.000 0.242 67 G HA3 0.381 4.341 3.960 -0.000 0.000 0.242 67 G C -0.348 174.542 174.900 -0.017 0.000 1.247 67 G CA -0.091 45.015 45.100 0.009 0.000 0.840 67 G HN 0.249 nan 8.290 nan 0.000 0.578 68 K N 0.733 121.109 120.400 -0.041 0.000 2.523 68 K HA 0.236 4.556 4.320 -0.000 0.000 0.257 68 K C -0.680 175.697 176.600 -0.372 0.000 0.932 68 K CA -0.571 55.587 56.287 -0.214 0.000 0.812 68 K CB 2.734 35.138 32.500 -0.161 0.000 1.326 68 K HN 0.837 nan 8.250 nan 0.000 0.433 69 E N 2.440 122.297 120.200 -0.571 0.000 2.166 69 E HA 0.570 4.920 4.350 -0.000 0.000 0.275 69 E C -0.850 175.300 176.600 -0.749 0.000 0.941 69 E CA -0.727 55.403 56.400 -0.451 0.000 0.784 69 E CB 1.108 30.687 29.700 -0.202 0.000 1.115 69 E HN 0.177 nan 8.360 nan 0.000 0.399 70 F N 1.463 121.424 119.950 0.017 0.000 2.563 70 F HA 0.267 4.794 4.527 -0.000 0.000 0.316 70 F C 0.448 176.266 175.800 0.029 0.000 1.076 70 F CA -1.175 56.834 58.000 0.016 0.000 0.921 70 F CB 1.611 40.615 39.000 0.007 0.000 1.209 70 F HN 0.528 nan 8.300 nan 0.000 0.462 71 N N 0.665 119.511 118.700 0.243 0.000 2.434 71 N HA 0.040 4.780 4.740 -0.000 0.000 0.266 71 N C 1.049 176.651 175.510 0.154 0.000 1.223 71 N CA -0.211 52.943 53.050 0.173 0.000 0.972 71 N CB 0.321 38.882 38.487 0.124 0.000 1.207 71 N HN 0.701 nan 8.380 nan 0.000 0.525 72 H N 0.682 119.788 119.070 0.061 0.000 2.545 72 H HA 0.007 4.563 4.556 -0.000 0.000 0.282 72 H C 0.504 175.851 175.328 0.032 0.000 1.020 72 H CA 0.949 57.023 56.048 0.043 0.000 1.243 72 H CB -0.188 29.592 29.762 0.029 0.000 1.377 72 H HN 0.470 nan 8.280 nan 0.000 0.581 73 L N 1.028 121.993 121.223 -0.431 0.000 2.928 73 L HA 0.234 4.574 4.340 -0.000 0.000 0.246 73 L C 0.126 176.919 176.870 -0.129 0.000 1.239 73 L CA 0.179 54.837 54.840 -0.302 0.000 1.035 73 L CB 0.336 42.175 42.059 -0.368 0.000 1.360 73 L HN 0.153 nan 8.230 nan 0.000 0.529 74 E N -0.827 119.334 120.200 -0.065 0.000 3.191 74 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 74 E C 0.848 177.380 176.600 -0.113 0.000 0.972 74 E CA -0.131 56.239 56.400 -0.050 0.000 1.266 74 E CB 0.860 30.606 29.700 0.076 0.000 1.076 74 E HN 0.032 nan 8.360 nan 0.000 0.462 75 K N 1.395 121.743 120.400 -0.087 0.000 2.057 75 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 75 K C 1.842 178.349 176.600 -0.155 0.000 1.049 75 K CA 1.416 57.647 56.287 -0.093 0.000 0.931 75 K CB 0.148 32.620 32.500 -0.046 0.000 0.714 75 K HN 0.049 nan 8.250 nan 0.000 0.440 76 R N 0.379 120.793 120.500 -0.144 0.000 2.097 76 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 76 R C 2.393 178.554 176.300 -0.231 0.000 1.135 76 R CA 2.200 58.210 56.100 -0.150 0.000 0.934 76 R CB -0.780 29.453 30.300 -0.111 0.000 0.846 76 R HN 0.444 nan 8.270 nan 0.000 0.431 77 I N -1.567 118.808 120.570 -0.325 0.000 2.353 77 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 77 I C 2.202 177.839 176.117 -0.800 0.000 1.119 77 I CA 1.451 62.468 61.300 -0.472 0.000 1.417 77 I CB -0.617 37.127 38.000 -0.426 0.000 1.078 77 I HN 0.211 nan 8.210 nan 0.000 0.421 78 E N 2.089 121.680 120.200 -1.015 0.000 2.097 78 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 78 E C 1.867 178.280 176.600 -0.311 0.000 1.000 78 E CA 1.861 57.801 56.400 -0.766 0.000 0.804 78 E CB -0.038 29.480 29.700 -0.304 0.000 0.740 78 E HN 0.543 nan 8.360 nan 0.000 0.454 79 N N 0.477 119.036 118.700 -0.235 0.000 2.188 79 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 79 N C 1.899 177.326 175.510 -0.139 0.000 1.018 79 N CA 0.623 53.588 53.050 -0.142 0.000 0.858 79 N CB -0.318 38.102 38.487 -0.112 0.000 0.989 79 N HN 0.180 nan 8.380 nan 0.000 0.426 80 L N 1.375 122.492 121.223 -0.177 0.000 2.017 80 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 80 L C 1.992 178.788 176.870 -0.124 0.000 1.073 80 L CA 1.464 56.218 54.840 -0.142 0.000 0.745 80 L CB -0.578 41.389 42.059 -0.153 0.000 0.894 80 L HN 0.144 nan 8.230 nan 0.000 0.432 81 N N -0.314 118.303 118.700 -0.138 0.000 2.084 81 N HA -0.279 4.461 4.740 -0.000 0.000 0.190 81 N C 1.949 177.438 175.510 -0.035 0.000 1.030 81 N CA 1.674 54.699 53.050 -0.042 0.000 0.849 81 N CB -0.186 38.342 38.487 0.068 0.000 1.012 81 N HN 0.233 nan 8.380 nan 0.000 0.423 82 K N 0.677 121.053 120.400 -0.040 0.000 2.103 82 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 82 K C 1.955 178.520 176.600 -0.059 0.000 1.048 82 K CA 1.329 57.599 56.287 -0.029 0.000 0.930 82 K CB -0.156 32.329 32.500 -0.024 0.000 0.716 82 K HN 0.200 nan 8.250 nan 0.000 0.444 83 K N 1.367 121.716 120.400 -0.085 0.000 2.057 83 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 83 K C 2.216 178.716 176.600 -0.167 0.000 1.049 83 K CA 1.614 57.838 56.287 -0.105 0.000 0.931 83 K CB -0.285 32.154 32.500 -0.103 0.000 0.714 83 K HN 0.373 nan 8.250 nan 0.000 0.440 84 I N -0.388 120.056 120.570 -0.210 0.000 2.252 84 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 84 I C 1.069 176.909 176.117 -0.461 0.000 1.102 84 I CA 1.774 62.830 61.300 -0.406 0.000 1.385 84 I CB -0.395 37.368 38.000 -0.396 0.000 1.064 84 I HN 0.120 nan 8.210 nan 0.000 0.414 85 D N 1.855 122.141 120.400 -0.189 0.000 2.104 85 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 85 D C 1.839 178.141 176.300 0.003 0.000 0.994 85 D CA 1.781 55.759 54.000 -0.037 0.000 0.830 85 D CB -0.419 40.399 40.800 0.029 0.000 0.959 85 D HN 0.463 nan 8.370 nan 0.000 0.452 86 D N -0.006 120.377 120.400 -0.027 0.000 2.144 86 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 86 D C 2.116 178.419 176.300 0.005 0.000 0.984 86 D CA 1.270 55.271 54.000 0.002 0.000 0.834 86 D CB -0.665 40.124 40.800 -0.018 0.000 0.955 86 D HN 0.269 nan 8.370 nan 0.000 0.465 87 G N 0.443 109.196 108.800 -0.078 0.000 2.480 87 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 87 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 87 G C 1.369 176.328 174.900 0.098 0.000 1.200 87 G CA 0.415 45.474 45.100 -0.068 0.000 0.782 87 G HN 0.138 nan 8.290 nan 0.000 0.554 88 F N 0.572 120.556 119.950 0.056 0.000 2.126 88 F HA -0.028 4.499 4.527 0.000 0.000 0.299 88 F C 2.488 178.404 175.800 0.193 0.000 1.096 88 F CA 0.480 58.553 58.000 0.122 0.000 1.255 88 F CB -1.236 37.889 39.000 0.209 0.000 0.997 88 F HN 0.111 nan 8.300 nan 0.000 0.479 89 L N 0.523 121.952 121.223 0.342 0.000 2.042 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 89 L C 1.833 178.829 176.870 0.211 0.000 1.076 89 L CA 1.981 56.975 54.840 0.256 0.000 0.749 89 L CB -1.085 41.069 42.059 0.158 0.000 0.893 89 L HN -0.030 nan 8.230 nan 0.000 0.432 90 D N -0.469 120.019 120.400 0.147 0.000 2.183 90 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 90 D C 2.238 178.599 176.300 0.102 0.000 0.969 90 D CA 1.706 55.765 54.000 0.099 0.000 0.842 90 D CB -0.072 40.747 40.800 0.033 0.000 0.957 90 D HN 0.604 nan 8.370 nan 0.000 0.484 91 I N -2.658 117.955 120.570 0.073 0.000 2.333 91 I HA -0.067 4.103 4.170 -0.000 0.000 0.246 91 I C 2.011 178.123 176.117 -0.008 0.000 1.106 91 I CA 0.723 62.011 61.300 -0.020 0.000 1.411 91 I CB -1.059 36.856 38.000 -0.141 0.000 1.082 91 I HN -0.039 nan 8.210 nan 0.000 0.420 92 W N 2.560 123.921 121.300 0.102 0.000 2.342 92 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 92 W C 2.834 179.398 176.519 0.074 0.000 1.213 92 W CA 1.813 59.197 57.345 0.065 0.000 1.251 92 W CB -0.657 28.824 29.460 0.035 0.000 1.136 92 W HN 0.107 nan 8.180 nan 0.000 0.526 93 T N -0.638 114.104 114.554 0.313 0.000 2.708 93 T HA -0.311 4.039 4.350 -0.000 0.000 0.266 93 T C 1.333 176.158 174.700 0.207 0.000 1.037 93 T CA 1.645 63.877 62.100 0.220 0.000 1.146 93 T CB -0.812 68.162 68.868 0.176 0.000 0.865 93 T HN 0.145 nan 8.240 nan 0.000 0.435 94 Y N 2.536 122.879 120.300 0.071 0.000 2.200 94 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 94 Y C 2.237 178.158 175.900 0.036 0.000 1.137 94 Y CA 1.207 59.329 58.100 0.038 0.000 1.163 94 Y CB -0.429 38.038 38.460 0.011 0.000 0.988 94 Y HN 0.122 nan 8.280 nan 0.000 0.518 95 N N 0.286 119.062 118.700 0.127 0.000 2.084 95 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 95 N C 1.998 177.532 175.510 0.041 0.000 1.030 95 N CA 1.609 54.683 53.050 0.039 0.000 0.849 95 N CB -0.935 37.575 38.487 0.039 0.000 1.012 95 N HN 0.473 nan 8.380 nan 0.000 0.423 96 A N 1.609 124.504 122.820 0.125 0.000 1.883 96 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 96 A C 2.065 179.657 177.584 0.013 0.000 1.186 96 A CA 1.355 53.448 52.037 0.094 0.000 0.624 96 A CB -0.417 18.656 19.000 0.121 0.000 0.822 96 A HN 0.191 nan 8.150 nan 0.000 0.444 97 E N 0.046 120.235 120.200 -0.018 0.000 2.051 97 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 97 E C 2.121 178.654 176.600 -0.112 0.000 0.991 97 E CA 1.173 57.537 56.400 -0.060 0.000 0.799 97 E CB -0.450 29.209 29.700 -0.068 0.000 0.748 97 E HN 0.666 nan 8.360 nan 0.000 0.449 98 L N 0.483 121.584 121.223 -0.204 0.000 2.093 98 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 98 L C 2.679 179.486 176.870 -0.105 0.000 1.085 98 L CA 0.454 55.170 54.840 -0.206 0.000 0.755 98 L CB -0.432 41.422 42.059 -0.341 0.000 0.904 98 L HN 0.136 nan 8.230 nan 0.000 0.435 99 L N -0.232 120.950 121.223 -0.068 0.000 2.012 99 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 99 L C 2.417 179.270 176.870 -0.027 0.000 1.073 99 L CA 1.688 56.510 54.840 -0.030 0.000 0.748 99 L CB -0.426 41.637 42.059 0.005 0.000 0.891 99 L HN -0.098 nan 8.230 nan 0.000 0.431 100 V N -0.201 119.698 119.914 -0.025 0.000 2.287 100 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 100 V C 2.581 178.659 176.094 -0.027 0.000 1.053 100 V CA 2.149 64.437 62.300 -0.020 0.000 1.027 100 V CB -0.617 31.197 31.823 -0.014 0.000 0.646 100 V HN 0.463 nan 8.190 nan 0.000 0.447 101 L N -0.856 120.343 121.223 -0.040 0.000 2.012 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 101 L C 2.434 179.285 176.870 -0.032 0.000 1.073 101 L CA 1.626 56.444 54.840 -0.038 0.000 0.748 101 L CB -0.631 41.396 42.059 -0.052 0.000 0.891 101 L HN 0.304 nan 8.230 nan 0.000 0.431 102 L N -0.798 120.402 121.223 -0.037 0.000 2.027 102 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 102 L C 2.698 179.556 176.870 -0.020 0.000 1.074 102 L CA 0.976 55.799 54.840 -0.028 0.000 0.745 102 L CB -0.545 41.496 42.059 -0.030 0.000 0.898 102 L HN 0.180 nan 8.230 nan 0.000 0.433 103 E N 0.119 120.305 120.200 -0.022 0.000 2.153 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 103 E C 1.979 178.567 176.600 -0.020 0.000 0.988 103 E CA 0.797 57.183 56.400 -0.024 0.000 0.811 103 E CB -0.334 29.351 29.700 -0.026 0.000 0.746 103 E HN 0.402 nan 8.360 nan 0.000 0.466 104 N N 0.746 119.438 118.700 -0.014 0.000 2.106 104 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 104 N C 1.773 177.284 175.510 0.002 0.000 1.029 104 N CA 1.368 54.415 53.050 -0.006 0.000 0.848 104 N CB -0.423 38.060 38.487 -0.007 0.000 1.007 104 N HN 0.278 nan 8.380 nan 0.000 0.423 105 E N 1.215 121.414 120.200 -0.001 0.000 2.114 105 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 105 E C 1.825 178.438 176.600 0.022 0.000 1.008 105 E CA 1.558 57.962 56.400 0.007 0.000 0.810 105 E CB -0.021 29.678 29.700 -0.001 0.000 0.739 105 E HN 0.271 nan 8.360 nan 0.000 0.456 106 R N -0.730 119.779 120.500 0.015 0.000 2.119 106 R HA 0.044 4.384 4.340 -0.000 0.000 0.222 106 R C 2.441 178.759 176.300 0.030 0.000 1.088 106 R CA 1.534 57.651 56.100 0.029 0.000 0.984 106 R CB -0.149 30.157 30.300 0.009 0.000 0.884 106 R HN 0.201 nan 8.270 nan 0.000 0.447 107 T N 1.374 115.925 114.554 -0.006 0.000 2.708 107 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 107 T C 1.577 176.307 174.700 0.050 0.000 1.037 107 T CA 0.928 63.009 62.100 -0.031 0.000 1.146 107 T CB -0.119 68.730 68.868 -0.032 0.000 0.865 107 T HN -0.016 nan 8.240 nan 0.000 0.435 108 L N 1.571 122.841 121.223 0.079 0.000 2.079 108 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 108 L C 2.196 179.125 176.870 0.100 0.000 1.081 108 L CA 1.648 56.550 54.840 0.103 0.000 0.752 108 L CB -0.850 41.238 42.059 0.048 0.000 0.896 108 L HN 0.188 nan 8.230 nan 0.000 0.433 109 D N -2.240 118.221 120.400 0.103 0.000 2.183 109 D HA -0.211 4.429 4.640 -0.000 0.000 0.203 109 D C 2.048 178.415 176.300 0.111 0.000 0.969 109 D CA 0.743 54.840 54.000 0.161 0.000 0.842 109 D CB -0.026 40.897 40.800 0.205 0.000 0.957 109 D HN 0.351 nan 8.370 nan 0.000 0.484 110 Y N 1.678 121.922 120.300 -0.093 0.000 2.128 110 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 110 Y C 2.384 178.120 175.900 -0.272 0.000 1.154 110 Y CA 1.813 59.779 58.100 -0.223 0.000 1.149 110 Y CB -0.334 37.947 38.460 -0.298 0.000 0.976 110 Y HN 0.090 nan 8.280 nan 0.000 0.505 111 H N -0.637 118.359 119.070 -0.124 0.000 2.321 111 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 111 H C 1.952 177.107 175.328 -0.290 0.000 1.087 111 H CA 1.698 57.618 56.048 -0.212 0.000 1.319 111 H CB -0.616 29.077 29.762 -0.114 0.000 1.379 111 H HN 0.410 nan 8.280 nan 0.000 0.501 112 D N 0.226 120.582 120.400 -0.073 0.000 2.116 112 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 112 D C 2.444 178.583 176.300 -0.268 0.000 0.998 112 D CA 1.633 55.567 54.000 -0.110 0.000 0.836 112 D CB -0.170 40.658 40.800 0.047 0.000 0.951 112 D HN 0.233 nan 8.370 nan 0.000 0.449 113 S N -0.406 114.986 115.700 -0.513 0.000 2.368 113 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 113 S C 1.843 176.062 174.600 -0.635 0.000 1.030 113 S CA 1.375 59.014 58.200 -0.934 0.000 0.999 113 S CB -0.326 62.085 63.200 -1.315 0.000 0.844 113 S HN 0.220 nan 8.310 nan 0.000 0.459 114 N N 1.127 119.425 118.700 -0.670 0.000 2.069 114 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 114 N C 1.853 176.988 175.510 -0.625 0.000 1.031 114 N CA 1.530 54.154 53.050 -0.709 0.000 0.852 114 N CB -0.956 36.931 38.487 -1.001 0.000 1.018 114 N HN 0.321 nan 8.380 nan 0.000 0.423 115 V N 1.613 121.181 119.914 -0.576 0.000 2.295 115 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 115 V C 2.462 178.448 176.094 -0.179 0.000 1.049 115 V CA 1.713 63.783 62.300 -0.383 0.000 1.024 115 V CB -0.486 31.152 31.823 -0.309 0.000 0.648 115 V HN 0.310 nan 8.190 nan 0.000 0.447 116 K N 0.919 121.228 120.400 -0.152 0.000 2.063 116 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 116 K C 1.787 178.438 176.600 0.086 0.000 1.048 116 K CA 2.093 58.405 56.287 0.043 0.000 0.928 116 K CB -0.372 32.163 32.500 0.059 0.000 0.713 116 K HN 0.437 nan 8.250 nan 0.000 0.442 117 N N 0.288 118.949 118.700 -0.065 0.000 2.331 117 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 117 N C 1.471 176.983 175.510 0.003 0.000 1.019 117 N CA 0.830 53.855 53.050 -0.042 0.000 0.881 117 N CB -0.183 38.225 38.487 -0.132 0.000 0.972 117 N HN 0.163 nan 8.380 nan 0.000 0.435 118 L N -0.210 121.002 121.223 -0.019 0.000 2.072 118 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 118 L C 2.081 179.050 176.870 0.166 0.000 1.079 118 L CA 1.276 56.138 54.840 0.037 0.000 0.752 118 L CB -0.814 41.216 42.059 -0.048 0.000 0.906 118 L HN 0.102 nan 8.230 nan 0.000 0.436 119 Y N 0.565 120.928 120.300 0.104 0.000 2.128 119 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 119 Y C 2.466 178.501 175.900 0.224 0.000 1.154 119 Y CA 2.242 60.481 58.100 0.232 0.000 1.149 119 Y CB -0.067 38.557 38.460 0.273 0.000 0.976 119 Y HN 0.314 nan 8.280 nan 0.000 0.505 120 E N -0.280 120.052 120.200 0.220 0.000 2.204 120 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 120 E C 2.164 178.767 176.600 0.004 0.000 0.989 120 E CA 0.576 57.035 56.400 0.097 0.000 0.824 120 E CB -0.063 29.718 29.700 0.135 0.000 0.756 120 E HN 0.306 nan 8.360 nan 0.000 0.477 121 K N 0.781 121.193 120.400 0.020 0.000 2.147 121 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 121 K C 1.927 178.493 176.600 -0.056 0.000 1.049 121 K CA 0.822 57.111 56.287 0.004 0.000 0.936 121 K CB 0.120 32.645 32.500 0.042 0.000 0.722 121 K HN 0.035 nan 8.250 nan 0.000 0.446 122 V N 0.667 120.514 119.914 -0.113 0.000 2.331 122 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 122 V C 2.537 178.305 176.094 -0.543 0.000 1.034 122 V CA 1.384 63.499 62.300 -0.309 0.000 1.027 122 V CB -0.475 31.169 31.823 -0.299 0.000 0.667 122 V HN 0.340 nan 8.190 nan 0.000 0.457 123 R N 0.114 120.325 120.500 -0.482 0.000 2.117 123 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 123 R C 2.496 178.674 176.300 -0.203 0.000 1.143 123 R CA 1.966 57.871 56.100 -0.325 0.000 0.968 123 R CB -0.456 29.806 30.300 -0.064 0.000 0.863 123 R HN 0.443 nan 8.270 nan 0.000 0.444 124 S N -0.069 115.547 115.700 -0.141 0.000 2.400 124 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 124 S C 1.784 176.335 174.600 -0.082 0.000 1.025 124 S CA 1.482 59.633 58.200 -0.082 0.000 0.993 124 S CB -0.015 63.158 63.200 -0.045 0.000 0.808 124 S HN 0.468 nan 8.310 nan 0.000 0.478 125 Q N -0.311 119.422 119.800 -0.113 0.000 2.134 125 Q HA 0.191 4.531 4.340 -0.000 0.000 0.195 125 Q C 2.090 178.100 176.000 0.017 0.000 0.958 125 Q CA 0.863 56.652 55.803 -0.024 0.000 0.840 125 Q CB 0.026 28.730 28.738 -0.056 0.000 0.918 125 Q HN 0.485 nan 8.270 nan 0.000 0.467 126 L N -0.013 121.076 121.223 -0.224 0.000 2.131 126 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 126 L C 0.856 177.798 176.870 0.120 0.000 1.087 126 L CA 0.512 55.236 54.840 -0.194 0.000 0.767 126 L CB -0.372 41.359 42.059 -0.546 0.000 0.917 126 L HN 0.130 nan 8.230 nan 0.000 0.441 127 K N 0.179 120.574 120.400 -0.007 0.000 1.779 127 K HA -0.314 4.006 4.320 -0.000 0.000 0.128 127 K C 0.712 177.408 176.600 0.160 0.000 1.288 127 K CA 1.804 58.116 56.287 0.042 0.000 0.398 127 K CB -1.098 31.355 32.500 -0.078 0.000 0.609 127 K HN 0.405 nan 8.250 nan 0.000 0.874 128 N N 1.458 120.321 118.700 0.272 0.000 2.322 128 N HA 0.044 4.784 4.740 -0.000 0.000 0.216 128 N C 0.191 175.966 175.510 0.443 0.000 1.144 128 N CA 0.444 53.686 53.050 0.320 0.000 0.830 128 N CB -0.019 38.617 38.487 0.249 0.000 1.034 128 N HN 0.275 nan 8.380 nan 0.000 0.484 129 N N 0.092 119.073 118.700 0.469 0.000 2.467 129 N HA 0.158 4.898 4.740 -0.000 0.000 0.184 129 N C -0.259 175.453 175.510 0.337 0.000 1.106 129 N CA 0.308 53.647 53.050 0.481 0.000 0.892 129 N CB 0.457 39.263 38.487 0.532 0.000 0.969 129 N HN 0.506 nan 8.380 nan 0.000 0.454 130 A N -0.382 122.486 122.820 0.080 0.000 2.498 130 A HA 0.491 4.811 4.320 -0.000 0.000 0.298 130 A C -0.592 176.843 177.584 -0.247 0.000 1.075 130 A CA -0.714 51.140 52.037 -0.306 0.000 0.714 130 A CB 1.804 20.473 19.000 -0.551 0.000 1.299 130 A HN -0.049 nan 8.150 nan 0.000 0.407 131 K N 1.346 121.456 120.400 -0.484 0.000 2.234 131 K HA 0.231 4.551 4.320 -0.000 0.000 0.277 131 K C -0.666 175.865 176.600 -0.116 0.000 1.038 131 K CA -0.132 56.006 56.287 -0.249 0.000 0.888 131 K CB 0.655 32.950 32.500 -0.340 0.000 1.091 131 K HN 0.775 nan 8.250 nan 0.000 0.467 132 E N 4.485 124.658 120.200 -0.045 0.000 2.159 132 E HA -0.004 4.346 4.350 -0.000 0.000 0.272 132 E C 0.779 177.303 176.600 -0.126 0.000 1.138 132 E CA -0.032 56.284 56.400 -0.139 0.000 0.915 132 E CB 0.429 30.084 29.700 -0.076 0.000 1.028 132 E HN 0.559 nan 8.360 nan 0.000 0.423 133 I N 2.680 123.157 120.570 -0.155 0.000 2.761 133 I HA -0.028 4.142 4.170 -0.000 0.000 0.261 133 I C 1.147 177.216 176.117 -0.079 0.000 1.198 133 I CA 0.643 61.888 61.300 -0.092 0.000 1.482 133 I CB -0.224 37.736 38.000 -0.068 0.000 1.100 133 I HN 0.721 nan 8.210 nan 0.000 0.445 134 G N 0.823 109.556 108.800 -0.112 0.000 2.746 134 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.685 134 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.685 134 G C 0.220 175.102 174.900 -0.030 0.000 1.350 134 G CA -0.187 44.862 45.100 -0.084 0.000 0.837 134 G HN 0.295 nan 8.290 nan 0.000 0.564 135 N N -1.071 117.644 118.700 0.025 0.000 2.782 135 N HA 0.037 4.777 4.740 -0.000 0.000 0.251 135 N C 1.811 177.345 175.510 0.040 0.000 1.101 135 N CA 3.143 56.214 53.050 0.036 0.000 0.764 135 N CB -1.144 37.364 38.487 0.034 0.000 1.122 135 N HN 2.745 nan 8.380 nan 0.000 0.561 136 G N -2.016 106.804 108.800 0.033 0.000 2.153 136 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 136 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 136 G C 0.342 175.345 174.900 0.173 0.000 0.994 136 G CA 0.480 45.641 45.100 0.102 0.000 0.698 136 G HN 0.653 nan 8.290 nan 0.000 0.521 137 C N -0.220 119.079 119.300 -0.002 0.000 2.376 137 C HA 0.827 5.287 4.460 -0.000 0.000 0.335 137 C C 0.023 174.820 174.990 -0.322 0.000 1.229 137 C CA -0.812 58.193 59.018 -0.022 0.000 1.867 137 C CB 0.536 28.311 27.740 0.059 0.000 2.319 137 C HN 0.307 nan 8.230 nan 0.000 0.515 138 F N 1.372 121.299 119.950 -0.038 0.000 2.482 138 F HA 0.439 4.966 4.527 0.000 0.000 0.331 138 F C 0.247 175.847 175.800 -0.334 0.000 1.115 138 F CA -0.484 57.366 58.000 -0.251 0.000 0.955 138 F CB 1.078 39.806 39.000 -0.453 0.000 1.136 138 F HN 0.539 nan 8.300 nan 0.000 0.452 139 E N 3.444 123.524 120.200 -0.201 0.000 2.134 139 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 139 E C -1.256 175.091 176.600 -0.421 0.000 0.959 139 E CA -0.639 55.622 56.400 -0.231 0.000 0.783 139 E CB 0.781 30.373 29.700 -0.181 0.000 1.095 139 E HN 0.403 nan 8.360 nan 0.000 0.399 140 F N 3.165 122.959 119.950 -0.260 0.000 2.484 140 F HA 0.063 4.590 4.527 0.000 0.000 0.360 140 F C 0.600 176.215 175.800 -0.310 0.000 1.101 140 F CA -0.025 57.748 58.000 -0.378 0.000 1.251 140 F CB 0.421 39.100 39.000 -0.535 0.000 1.132 140 F HN 0.628 nan 8.300 nan 0.000 0.570 141 Y N 0.959 121.300 120.300 0.070 0.000 2.502 141 Y HA 0.059 4.609 4.550 -0.000 0.000 0.295 141 Y C 0.364 176.364 175.900 0.167 0.000 1.193 141 Y CA -0.094 58.073 58.100 0.112 0.000 1.295 141 Y CB -1.322 37.223 38.460 0.142 0.000 1.059 141 Y HN 0.567 nan 8.280 nan 0.000 0.514 142 H N -4.085 115.136 119.070 0.252 0.000 2.966 142 H HA 0.459 5.015 4.556 -0.000 0.000 0.330 142 H C -0.850 174.488 175.328 0.017 0.000 1.292 142 H CA -1.565 54.562 56.048 0.133 0.000 1.127 142 H CB 0.674 30.514 29.762 0.131 0.000 1.863 142 H HN -0.424 nan 8.280 nan 0.000 0.543 143 K N 0.870 121.364 120.400 0.157 0.000 2.447 143 K HA 0.188 4.508 4.320 -0.000 0.000 0.281 143 K C -0.932 175.622 176.600 -0.076 0.000 1.031 143 K CA 0.019 56.319 56.287 0.020 0.000 1.019 143 K CB 0.378 32.916 32.500 0.063 0.000 0.918 143 K HN 0.650 nan 8.250 nan 0.000 0.476 144 c N 5.974 124.375 118.600 -0.332 0.000 2.534 144 c HA 0.208 4.778 4.570 -0.000 0.000 0.309 144 c C -0.331 173.551 174.090 -0.348 0.000 1.072 144 c CA -0.992 55.034 56.329 -0.505 0.000 1.441 144 c CB -0.838 40.926 42.510 -1.242 0.000 1.906 144 c HN 0.871 nan 8.230 nan 0.000 0.429 145 D N 3.579 123.853 120.400 -0.210 0.000 2.414 145 D HA 0.163 4.803 4.640 -0.000 0.000 0.259 145 D C 0.980 177.172 176.300 -0.180 0.000 1.269 145 D CA -0.346 53.552 54.000 -0.169 0.000 1.028 145 D CB 0.589 41.334 40.800 -0.092 0.000 1.093 145 D HN 0.343 nan 8.370 nan 0.000 0.545 146 N N -0.975 117.629 118.700 -0.159 0.000 2.149 146 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 146 N C 1.735 177.201 175.510 -0.073 0.000 1.019 146 N CA 2.188 55.157 53.050 -0.135 0.000 0.857 146 N CB -0.849 37.575 38.487 -0.105 0.000 0.997 146 N HN 0.748 nan 8.380 nan 0.000 0.426 147 T N -2.161 112.362 114.554 -0.051 0.000 2.857 147 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 147 T C 2.377 177.072 174.700 -0.008 0.000 1.048 147 T CA 0.971 63.060 62.100 -0.019 0.000 1.139 147 T CB -1.041 67.823 68.868 -0.006 0.000 0.874 147 T HN 0.372 nan 8.240 nan 0.000 0.455 148 c N 1.824 120.408 118.600 -0.027 0.000 2.413 148 c HA -0.029 4.541 4.570 -0.000 0.000 0.276 148 c C 2.717 176.777 174.090 -0.050 0.000 1.236 148 c CA 0.838 57.153 56.329 -0.023 0.000 1.735 148 c CB -1.440 40.994 42.510 -0.127 0.000 2.031 148 c HN 0.469 nan 8.230 nan 0.000 0.474 149 M N 0.730 120.255 119.600 -0.125 0.000 2.106 149 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 149 M C 2.031 178.294 176.300 -0.062 0.000 1.068 149 M CA 1.900 57.135 55.300 -0.108 0.000 1.100 149 M CB -1.564 30.978 32.600 -0.096 0.000 1.351 149 M HN 0.580 nan 8.290 nan 0.000 0.404 150 E N -0.260 119.923 120.200 -0.030 0.000 2.216 150 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 150 E C 1.998 178.605 176.600 0.011 0.000 0.988 150 E CA 1.212 57.604 56.400 -0.014 0.000 0.834 150 E CB -0.062 29.644 29.700 0.009 0.000 0.772 150 E HN 0.573 nan 8.360 nan 0.000 0.479 151 S N 0.598 116.324 115.700 0.044 0.000 2.400 151 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 151 S C 2.135 176.806 174.600 0.118 0.000 1.025 151 S CA 1.086 59.341 58.200 0.091 0.000 0.993 151 S CB -0.380 62.895 63.200 0.126 0.000 0.808 151 S HN 0.055 nan 8.310 nan 0.000 0.478 152 V N 1.961 121.926 119.914 0.084 0.000 2.379 152 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 152 V C 2.654 178.710 176.094 -0.062 0.000 1.044 152 V CA 1.859 64.169 62.300 0.017 0.000 1.036 152 V CB -0.688 31.097 31.823 -0.064 0.000 0.664 152 V HN 0.475 nan 8.190 nan 0.000 0.453 153 K N 1.625 121.939 120.400 -0.143 0.000 2.147 153 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 153 K C 1.177 177.796 176.600 0.032 0.000 1.049 153 K CA 1.660 57.833 56.287 -0.190 0.000 0.936 153 K CB -0.244 32.108 32.500 -0.248 0.000 0.722 153 K HN 0.699 nan 8.250 nan 0.000 0.446 154 N N -1.067 117.659 118.700 0.044 0.000 2.328 154 N HA 0.104 4.844 4.740 -0.000 0.000 0.247 154 N C 0.457 176.010 175.510 0.072 0.000 1.165 154 N CA 0.309 53.404 53.050 0.074 0.000 0.873 154 N CB 0.912 39.440 38.487 0.069 0.000 1.125 154 N HN 0.138 nan 8.380 nan 0.000 0.513 155 G N -0.122 108.722 108.800 0.073 0.000 2.148 155 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 155 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 155 G C 0.457 175.413 174.900 0.095 0.000 0.981 155 G CA 0.705 45.852 45.100 0.079 0.000 0.670 155 G HN 0.762 nan 8.290 nan 0.000 0.528 156 T N -2.488 112.129 114.554 0.104 0.000 3.275 156 T HA 0.480 4.830 4.350 -0.000 0.000 0.265 156 T C 0.357 175.141 174.700 0.139 0.000 0.978 156 T CA -0.363 61.797 62.100 0.100 0.000 0.923 156 T CB 0.209 69.116 68.868 0.065 0.000 1.126 156 T HN 0.641 nan 8.240 nan 0.000 0.538 157 Y N 2.330 122.667 120.300 0.063 0.000 2.511 157 Y HA 0.284 4.834 4.550 -0.000 0.000 0.332 157 Y C 0.174 176.156 175.900 0.137 0.000 1.177 157 Y CA -0.724 57.437 58.100 0.103 0.000 1.422 157 Y CB 0.565 39.087 38.460 0.104 0.000 1.271 157 Y HN 0.215 nan 8.280 nan 0.000 0.550 158 D N 6.039 126.164 120.400 -0.458 0.000 2.456 158 D HA -0.038 4.602 4.640 -0.000 0.000 0.219 158 D C 0.368 176.380 176.300 -0.481 0.000 1.126 158 D CA -0.044 53.759 54.000 -0.328 0.000 0.890 158 D CB 0.230 40.880 40.800 -0.250 0.000 1.025 158 D HN 0.829 nan 8.370 nan 0.000 0.511 159 Y N 5.864 126.021 120.300 -0.238 0.000 2.114 159 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 159 Y C -1.095 174.800 175.900 -0.007 0.000 1.143 159 Y CA 1.610 59.717 58.100 0.011 0.000 1.135 159 Y CB -0.829 37.737 38.460 0.177 0.000 0.980 159 Y HN 0.355 nan 8.280 nan 0.000 0.499 160 P HA -0.182 nan 4.420 nan 0.000 0.217 160 P C 1.203 178.340 177.300 -0.271 0.000 1.150 160 P CA 2.094 65.111 63.100 -0.139 0.000 0.832 160 P CB -0.151 31.538 31.700 -0.019 0.000 0.787 161 K N -1.128 119.065 120.400 -0.345 0.000 2.144 161 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 161 K C 1.113 177.293 176.600 -0.700 0.000 1.047 161 K CA 1.703 57.650 56.287 -0.567 0.000 0.927 161 K CB -0.352 31.669 32.500 -0.799 0.000 0.716 161 K HN 0.198 nan 8.250 nan 0.000 0.454 162 Y N -0.835 119.226 120.300 -0.398 0.000 2.481 162 Y HA 0.109 4.659 4.550 -0.000 0.000 0.247 162 Y C 2.123 177.832 175.900 -0.319 0.000 1.151 162 Y CA 0.193 58.029 58.100 -0.440 0.000 1.238 162 Y CB 0.440 38.418 38.460 -0.803 0.000 1.179 162 Y HN 0.121 nan 8.280 nan 0.000 0.524 163 S N -0.032 115.518 115.700 -0.250 0.000 2.370 163 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 163 S C 1.680 176.229 174.600 -0.084 0.000 1.033 163 S CA 1.681 59.733 58.200 -0.247 0.000 1.011 163 S CB -0.308 62.691 63.200 -0.336 0.000 0.852 163 S HN 0.522 nan 8.310 nan 0.000 0.457 164 E N 1.220 121.374 120.200 -0.076 0.000 2.047 164 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 164 E C 2.266 178.864 176.600 -0.004 0.000 0.987 164 E CA 1.234 57.612 56.400 -0.037 0.000 0.799 164 E CB -0.182 29.490 29.700 -0.047 0.000 0.752 164 E HN 0.756 nan 8.360 nan 0.000 0.449 165 E N 0.355 120.562 120.200 0.013 0.000 2.058 165 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 165 E C 1.989 178.659 176.600 0.116 0.000 0.997 165 E CA 1.094 57.535 56.400 0.068 0.000 0.801 165 E CB -0.077 29.685 29.700 0.104 0.000 0.746 165 E HN 0.237 nan 8.360 nan 0.000 0.450 166 A N 1.842 124.754 122.820 0.153 0.000 1.877 166 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 166 A C 2.104 179.706 177.584 0.030 0.000 1.186 166 A CA 2.171 54.340 52.037 0.220 0.000 0.620 166 A CB -0.607 18.585 19.000 0.320 0.000 0.822 166 A HN 0.370 nan 8.150 nan 0.000 0.443 167 K N -0.272 120.126 120.400 -0.002 0.000 2.211 167 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 167 K C 1.744 178.302 176.600 -0.071 0.000 1.050 167 K CA 1.274 57.525 56.287 -0.060 0.000 0.945 167 K CB -0.445 32.043 32.500 -0.020 0.000 0.732 167 K HN 0.378 nan 8.250 nan 0.000 0.451 168 L N 1.387 122.592 121.223 -0.029 0.000 1.989 168 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 168 L C 1.765 178.617 176.870 -0.031 0.000 1.071 168 L CA 1.360 56.188 54.840 -0.019 0.000 0.749 168 L CB -0.500 41.563 42.059 0.006 0.000 0.890 168 L HN 0.329 nan 8.230 nan 0.000 0.431 169 N N -0.341 118.348 118.700 -0.019 0.000 2.520 169 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 169 N C 1.677 177.115 175.510 -0.120 0.000 1.068 169 N CA 0.681 53.730 53.050 -0.002 0.000 0.911 169 N CB -0.241 38.316 38.487 0.116 0.000 0.961 169 N HN 0.236 nan 8.380 nan 0.000 0.446 170 R N 0.264 120.591 120.500 -0.289 0.000 2.299 170 R HA -0.066 4.274 4.340 -0.000 0.000 0.197 170 R C 0.265 176.439 176.300 -0.210 0.000 0.971 170 R CA 0.934 56.735 56.100 -0.498 0.000 1.030 170 R CB 0.385 30.297 30.300 -0.646 0.000 0.932 170 R HN 0.215 nan 8.270 nan 0.000 0.477 171 E N -1.493 118.644 120.200 -0.105 0.000 3.499 171 E HA -0.028 4.322 4.350 -0.000 0.000 0.277 171 E C -0.618 175.970 176.600 -0.019 0.000 1.214 171 E CA -0.026 56.346 56.400 -0.047 0.000 1.935 171 E CB -0.544 29.131 29.700 -0.041 0.000 1.940 171 E HN 0.157 nan 8.360 nan 0.000 0.920 172 E N 0.000 120.189 120.200 -0.018 0.000 2.725 172 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 172 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 172 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440