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 3gbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEISSGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 L N -0.293 120.914 121.223 -0.027 0.000 2.197 2 L HA -0.093 4.246 4.340 -0.000 0.000 0.215 2 L C 2.012 178.638 176.870 -0.406 0.000 1.095 2 L CA 1.617 56.321 54.840 -0.227 0.000 0.764 2 L CB -0.227 41.640 42.059 -0.320 0.000 0.897 2 L HN 0.537 nan 8.230 nan 0.000 0.436 3 F N -1.278 118.674 119.950 0.003 0.000 2.695 3 F HA 0.257 4.784 4.527 -0.000 0.000 0.303 3 F C 1.715 177.539 175.800 0.040 0.000 1.091 3 F CA 0.524 58.533 58.000 0.015 0.000 1.300 3 F CB 0.314 39.318 39.000 0.006 0.000 1.071 3 F HN 0.095 nan 8.300 nan 0.000 0.578 4 G N 0.477 109.357 108.800 0.134 0.000 2.155 4 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 4 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 4 G C 0.984 175.999 174.900 0.193 0.000 0.983 4 G CA 0.494 45.669 45.100 0.126 0.000 0.676 4 G HN 0.564 nan 8.290 nan 0.000 0.528 5 A N -0.551 122.328 122.820 0.098 0.000 1.963 5 A HA 0.674 4.994 4.320 -0.000 0.000 0.211 5 A C 1.148 178.536 177.584 -0.327 0.000 1.380 5 A CA 0.682 52.630 52.037 -0.147 0.000 0.690 5 A CB 0.156 19.118 19.000 -0.064 0.000 1.060 5 A HN 0.682 nan 8.150 nan 0.000 0.498 6 I N 0.777 121.233 120.570 -0.189 0.000 2.533 6 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 6 I C 1.178 177.208 176.117 -0.145 0.000 1.109 6 I CA 0.585 61.773 61.300 -0.188 0.000 1.412 6 I CB 0.717 38.645 38.000 -0.120 0.000 1.396 6 I HN 0.581 nan 8.210 nan 0.000 0.543 7 A N 4.547 127.267 122.820 -0.166 0.000 2.745 7 A HA -0.156 4.164 4.320 -0.000 0.000 0.296 7 A C 0.838 178.363 177.584 -0.098 0.000 1.500 7 A CA 1.047 53.012 52.037 -0.119 0.000 0.766 7 A CB -1.978 16.973 19.000 -0.081 0.000 1.030 7 A HN 1.063 nan 8.150 nan 0.000 0.489 8 G N -1.061 107.656 108.800 -0.137 0.000 3.190 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.191 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.191 8 G C 0.695 175.550 174.900 -0.074 0.000 1.523 8 G CA 0.267 45.328 45.100 -0.064 0.000 0.842 8 G HN 1.174 nan 8.290 nan 0.000 0.782 9 F N 0.955 120.828 119.950 -0.128 0.000 2.325 9 F HA 0.428 4.955 4.527 -0.000 0.000 0.299 9 F C 0.867 176.560 175.800 -0.179 0.000 1.090 9 F CA 0.014 57.921 58.000 -0.155 0.000 1.392 9 F CB -0.185 38.698 39.000 -0.196 0.000 1.053 9 F HN -0.118 nan 8.300 nan 0.000 0.521 10 I N 3.874 123.869 120.570 -0.958 0.000 2.281 10 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 10 I C -0.354 175.544 176.117 -0.365 0.000 1.085 10 I CA -0.492 60.416 61.300 -0.654 0.000 1.257 10 I CB 0.324 37.840 38.000 -0.808 0.000 1.430 10 I HN 0.250 nan 8.210 nan 0.000 0.489 11 E N 6.199 126.270 120.200 -0.215 0.000 2.130 11 E HA 0.552 4.902 4.350 -0.000 0.000 0.284 11 E C 0.363 176.887 176.600 -0.128 0.000 1.018 11 E CA -0.706 55.611 56.400 -0.138 0.000 0.817 11 E CB 1.179 30.833 29.700 -0.076 0.000 1.078 11 E HN 0.775 nan 8.360 nan 0.000 0.396 12 G N 2.227 110.947 108.800 -0.133 0.000 2.870 12 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.685 12 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.685 12 G C 0.161 174.950 174.900 -0.185 0.000 1.556 12 G CA -0.554 44.475 45.100 -0.119 0.000 1.042 12 G HN 0.877 nan 8.290 nan 0.000 0.592 13 G N -0.429 108.270 108.800 -0.168 0.000 2.613 13 G HA2 0.619 4.579 3.960 -0.000 0.000 0.303 13 G HA3 0.619 4.579 3.960 -0.000 0.000 0.303 13 G C -0.680 174.189 174.900 -0.052 0.000 1.312 13 G CA -0.741 44.207 45.100 -0.254 0.000 1.036 13 G HN 0.731 nan 8.290 nan 0.000 0.513 14 W N 0.435 121.693 121.300 -0.070 0.000 2.296 14 W HA 0.418 5.078 4.660 -0.000 0.000 0.316 14 W C 0.787 177.194 176.519 -0.188 0.000 1.022 14 W CA -1.171 56.098 57.345 -0.128 0.000 1.324 14 W CB 1.380 30.747 29.460 -0.156 0.000 1.227 14 W HN 0.649 nan 8.180 nan 0.000 0.409 15 Q N 2.077 121.908 119.800 0.051 0.000 2.234 15 Q HA -0.067 4.273 4.340 -0.000 0.000 0.206 15 Q C 1.997 177.927 176.000 -0.116 0.000 0.980 15 Q CA 1.954 57.741 55.803 -0.027 0.000 0.869 15 Q CB -0.036 28.692 28.738 -0.017 0.000 0.912 15 Q HN 0.644 nan 8.270 nan 0.000 0.436 16 G N -0.901 107.729 108.800 -0.283 0.000 3.189 16 G HA2 0.134 4.094 3.960 -0.000 0.000 0.225 16 G HA3 0.134 4.094 3.960 -0.000 0.000 0.225 16 G C -0.021 174.448 174.900 -0.719 0.000 1.159 16 G CA -0.413 44.386 45.100 -0.502 0.000 0.763 16 G HN 0.263 nan 8.290 nan 0.000 0.549 17 M N 2.051 121.378 119.600 -0.455 0.000 2.036 17 M HA 0.313 4.793 4.480 -0.000 0.000 0.337 17 M C 0.782 177.049 176.300 -0.055 0.000 1.012 17 M CA -0.531 54.664 55.300 -0.174 0.000 0.962 17 M CB 1.434 34.090 32.600 0.095 0.000 1.423 17 M HN -0.035 nan 8.290 nan 0.000 0.405 18 V N 0.411 120.296 119.914 -0.049 0.000 3.565 18 V HA 0.155 4.275 4.120 -0.000 0.000 0.260 18 V C 0.690 176.754 176.094 -0.050 0.000 1.231 18 V CA 0.643 62.915 62.300 -0.046 0.000 1.100 18 V CB -0.343 31.455 31.823 -0.042 0.000 0.807 18 V HN 0.832 nan 8.190 nan 0.000 0.454 19 D N 0.759 121.141 120.400 -0.029 0.000 2.491 19 D HA 0.520 5.160 4.640 -0.000 0.000 0.228 19 D C 0.698 176.948 176.300 -0.083 0.000 1.183 19 D CA 0.604 54.576 54.000 -0.048 0.000 0.827 19 D CB 0.505 41.302 40.800 -0.006 0.000 0.989 19 D HN 0.643 nan 8.370 nan 0.000 0.494 20 G N -1.304 107.422 108.800 -0.123 0.000 2.349 20 G HA2 0.166 4.126 3.960 -0.000 0.000 0.294 20 G HA3 0.166 4.126 3.960 -0.000 0.000 0.294 20 G C -0.987 173.794 174.900 -0.199 0.000 1.380 20 G CA -0.867 44.112 45.100 -0.201 0.000 0.811 20 G HN -0.031 nan 8.290 nan 0.000 0.519 21 W N -0.502 120.564 121.300 -0.389 0.000 2.704 21 W HA 0.342 5.002 4.660 0.000 0.000 0.266 21 W C -0.080 176.050 176.519 -0.649 0.000 1.266 21 W CA 0.338 57.286 57.345 -0.663 0.000 1.377 21 W CB -0.179 28.581 29.460 -1.166 0.000 1.082 21 W HN 0.387 nan 8.180 nan 0.000 0.608 22 Y N -0.719 119.663 120.300 0.137 0.000 2.545 22 Y HA 0.744 5.294 4.550 -0.000 0.000 0.348 22 Y C 0.675 176.560 175.900 -0.024 0.000 1.002 22 Y CA -1.111 56.985 58.100 -0.005 0.000 1.039 22 Y CB 1.256 39.690 38.460 -0.043 0.000 1.271 22 Y HN -0.115 nan 8.280 nan 0.000 0.467 23 G N 0.045 108.870 108.800 0.041 0.000 2.364 23 G HA2 0.449 4.409 3.960 -0.000 0.000 0.286 23 G HA3 0.449 4.409 3.960 -0.000 0.000 0.286 23 G C -2.440 172.431 174.900 -0.048 0.000 1.241 23 G CA -0.906 44.155 45.100 -0.066 0.000 0.887 23 G HN 0.405 nan 8.290 nan 0.000 0.484 24 Y N -0.657 119.972 120.300 0.548 0.000 2.512 24 Y HA 0.713 5.263 4.550 -0.000 0.000 0.348 24 Y C -0.283 175.897 175.900 0.466 0.000 0.990 24 Y CA -0.806 57.616 58.100 0.538 0.000 1.033 24 Y CB 2.492 41.144 38.460 0.320 0.000 1.259 24 Y HN 0.790 nan 8.280 nan 0.000 0.461 25 H N 2.774 122.049 119.070 0.341 0.000 2.529 25 H HA 0.403 4.958 4.556 -0.000 0.000 0.348 25 H C -1.047 174.293 175.328 0.020 0.000 1.079 25 H CA -0.693 55.242 56.048 -0.190 0.000 1.198 25 H CB 0.778 30.014 29.762 -0.876 0.000 1.521 25 H HN 0.776 nan 8.280 nan 0.000 0.514 26 H N 2.026 120.664 119.070 -0.720 0.000 2.771 26 H HA 0.628 5.183 4.556 -0.000 0.000 0.367 26 H C -1.342 173.679 175.328 -0.511 0.000 1.172 26 H CA -1.028 54.781 56.048 -0.398 0.000 1.186 26 H CB 1.888 31.530 29.762 -0.201 0.000 1.790 26 H HN 0.485 nan 8.280 nan 0.000 0.556 27 S N 2.114 117.694 115.700 -0.201 0.000 2.689 27 S HA 0.367 4.837 4.470 -0.000 0.000 0.274 27 S C -1.617 172.966 174.600 -0.028 0.000 1.176 27 S CA -0.740 57.344 58.200 -0.194 0.000 1.014 27 S CB 0.123 63.244 63.200 -0.131 0.000 1.071 27 S HN 1.001 nan 8.310 nan 0.000 0.478 28 N N 2.231 120.920 118.700 -0.017 0.000 3.204 28 N HA 0.348 5.088 4.740 -0.000 0.000 0.285 28 N C 0.568 176.069 175.510 -0.015 0.000 1.536 28 N CA -0.762 52.282 53.050 -0.011 0.000 0.832 28 N CB 0.094 38.569 38.487 -0.020 0.000 1.645 28 N HN 0.459 nan 8.380 nan 0.000 0.586 29 E N -0.453 119.738 120.200 -0.016 0.000 2.114 29 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 29 E C 0.655 177.249 176.600 -0.009 0.000 1.008 29 E CA 1.813 58.207 56.400 -0.011 0.000 0.810 29 E CB -0.066 29.629 29.700 -0.008 0.000 0.739 29 E HN 0.621 nan 8.360 nan 0.000 0.456 30 Q N -0.710 119.087 119.800 -0.005 0.000 2.482 30 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 30 Q C 0.573 176.574 176.000 0.002 0.000 0.961 30 Q CA 0.303 56.106 55.803 0.000 0.000 0.945 30 Q CB 0.885 29.626 28.738 0.005 0.000 1.012 30 Q HN 0.373 nan 8.270 nan 0.000 0.515 31 G N 0.095 108.886 108.800 -0.015 0.000 2.265 31 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.246 31 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.246 31 G C -0.934 173.881 174.900 -0.142 0.000 1.299 31 G CA -0.421 44.647 45.100 -0.053 0.000 1.117 31 G HN 0.432 nan 8.290 nan 0.000 0.485 32 S N -1.438 114.101 115.700 -0.268 0.000 2.656 32 S HA 1.060 5.530 4.470 -0.000 0.000 0.273 32 S C -0.118 174.067 174.600 -0.692 0.000 1.168 32 S CA 0.549 58.367 58.200 -0.636 0.000 0.817 32 S CB 1.532 64.499 63.200 -0.389 0.000 1.146 32 S HN 2.941 nan 8.310 nan 0.000 0.475 33 G N -0.289 107.912 108.800 -0.999 0.000 2.340 33 G HA2 0.446 4.406 3.960 -0.000 0.000 0.300 33 G HA3 0.446 4.406 3.960 -0.000 0.000 0.300 33 G C -2.362 172.303 174.900 -0.391 0.000 1.488 33 G CA -0.817 44.000 45.100 -0.472 0.000 0.878 33 G HN 0.686 nan 8.290 nan 0.000 0.618 34 Y N -0.239 120.099 120.300 0.063 0.000 2.457 34 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 34 Y C 0.650 176.658 175.900 0.181 0.000 1.119 34 Y CA 0.104 58.280 58.100 0.127 0.000 1.143 34 Y CB 2.577 41.080 38.460 0.072 0.000 1.230 34 Y HN 1.036 nan 8.280 nan 0.000 0.469 35 A N 1.171 124.253 122.820 0.437 0.000 2.491 35 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 35 A C -1.227 176.608 177.584 0.420 0.000 1.047 35 A CA -0.550 51.699 52.037 0.353 0.000 0.735 35 A CB 0.420 19.592 19.000 0.287 0.000 1.281 35 A HN 0.886 nan 8.150 nan 0.000 0.398 36 A N 1.446 124.440 122.820 0.290 0.000 2.371 36 A HA 0.553 4.873 4.320 -0.000 0.000 0.257 36 A C -0.060 177.701 177.584 0.295 0.000 1.089 36 A CA 0.091 52.270 52.037 0.236 0.000 0.794 36 A CB 0.139 19.210 19.000 0.118 0.000 1.029 36 A HN 0.864 nan 8.150 nan 0.000 0.488 37 D N 1.266 121.821 120.400 0.257 0.000 2.347 37 D HA 0.474 5.114 4.640 -0.000 0.000 0.235 37 D C 1.248 177.665 176.300 0.196 0.000 1.149 37 D CA 0.455 54.637 54.000 0.304 0.000 0.850 37 D CB 0.895 41.839 40.800 0.240 0.000 1.061 37 D HN 0.562 nan 8.370 nan 0.000 0.487 38 K N 2.908 123.406 120.400 0.164 0.000 2.097 38 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 38 K C 1.662 178.327 176.600 0.108 0.000 1.050 38 K CA 1.460 57.809 56.287 0.103 0.000 0.938 38 K CB -0.653 31.896 32.500 0.080 0.000 0.718 38 K HN 0.679 nan 8.250 nan 0.000 0.442 39 E N 0.673 120.951 120.200 0.131 0.000 2.046 39 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 39 E C 2.574 179.261 176.600 0.145 0.000 0.982 39 E CA 1.451 57.924 56.400 0.120 0.000 0.800 39 E CB -0.014 29.753 29.700 0.112 0.000 0.756 39 E HN 0.731 nan 8.360 nan 0.000 0.449 40 S N 0.774 116.581 115.700 0.179 0.000 2.356 40 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 40 S C 2.210 177.023 174.600 0.354 0.000 1.032 40 S CA 1.600 59.939 58.200 0.231 0.000 1.005 40 S CB -0.832 62.499 63.200 0.219 0.000 0.867 40 S HN 0.105 nan 8.310 nan 0.000 0.449 41 T N 1.930 116.667 114.554 0.306 0.000 2.759 41 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 41 T C 1.973 176.764 174.700 0.152 0.000 1.042 41 T CA 1.841 64.049 62.100 0.180 0.000 1.140 41 T CB -0.468 68.376 68.868 -0.040 0.000 0.864 41 T HN 0.495 nan 8.240 nan 0.000 0.455 42 Q N 1.092 120.964 119.800 0.120 0.000 2.079 42 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 42 Q C 2.176 178.273 176.000 0.160 0.000 0.974 42 Q CA 1.550 57.411 55.803 0.096 0.000 0.840 42 Q CB -0.117 28.663 28.738 0.070 0.000 0.898 42 Q HN 0.381 nan 8.270 nan 0.000 0.430 43 K N -0.513 120.003 120.400 0.194 0.000 2.057 43 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 43 K C 2.010 178.815 176.600 0.343 0.000 1.049 43 K CA 1.083 57.504 56.287 0.224 0.000 0.931 43 K CB -0.254 32.364 32.500 0.196 0.000 0.714 43 K HN 0.299 nan 8.250 nan 0.000 0.440 44 A N 1.404 124.470 122.820 0.409 0.000 1.877 44 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 44 A C 2.099 180.067 177.584 0.639 0.000 1.186 44 A CA 1.398 53.785 52.037 0.583 0.000 0.620 44 A CB -0.577 18.847 19.000 0.706 0.000 0.822 44 A HN 0.192 nan 8.150 nan 0.000 0.443 45 I N -0.097 120.758 120.570 0.476 0.000 2.226 45 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 45 I C 1.831 178.089 176.117 0.236 0.000 1.100 45 I CA 1.397 62.885 61.300 0.312 0.000 1.374 45 I CB -0.432 37.592 38.000 0.040 0.000 1.057 45 I HN 0.249 nan 8.210 nan 0.000 0.413 46 D N 0.909 121.429 120.400 0.199 0.000 2.123 46 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 46 D C 2.173 178.554 176.300 0.134 0.000 0.992 46 D CA 1.647 55.732 54.000 0.141 0.000 0.833 46 D CB -0.582 40.292 40.800 0.125 0.000 0.954 46 D HN 0.419 nan 8.370 nan 0.000 0.455 47 G N 0.505 109.419 108.800 0.191 0.000 2.414 47 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 47 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 47 G C 1.856 176.771 174.900 0.025 0.000 1.188 47 G CA 0.765 45.900 45.100 0.057 0.000 0.783 47 G HN 0.249 nan 8.290 nan 0.000 0.537 48 V N 0.921 120.930 119.914 0.158 0.000 2.427 48 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 48 V C 3.113 179.275 176.094 0.114 0.000 1.051 48 V CA 2.224 64.609 62.300 0.142 0.000 1.048 48 V CB -0.784 31.211 31.823 0.286 0.000 0.666 48 V HN 0.361 nan 8.190 nan 0.000 0.456 49 T N 0.201 114.831 114.554 0.128 0.000 2.701 49 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 49 T C 1.742 176.473 174.700 0.052 0.000 1.040 49 T CA 2.013 64.166 62.100 0.088 0.000 1.147 49 T CB -0.472 68.447 68.868 0.084 0.000 0.865 49 T HN 0.588 nan 8.240 nan 0.000 0.426 50 N N 0.598 119.322 118.700 0.041 0.000 2.104 50 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 50 N C 1.937 177.448 175.510 0.003 0.000 1.024 50 N CA 1.062 54.122 53.050 0.017 0.000 0.853 50 N CB -0.100 38.391 38.487 0.006 0.000 1.008 50 N HN 0.367 nan 8.380 nan 0.000 0.424 51 K N 1.223 121.618 120.400 -0.009 0.000 2.032 51 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 51 K C 1.789 178.392 176.600 0.004 0.000 1.048 51 K CA 1.149 57.424 56.287 -0.020 0.000 0.927 51 K CB -0.065 32.407 32.500 -0.045 0.000 0.712 51 K HN -0.026 nan 8.250 nan 0.000 0.441 52 V N 2.314 122.241 119.914 0.022 0.000 2.427 52 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 52 V C 1.955 178.062 176.094 0.022 0.000 1.051 52 V CA 1.795 64.112 62.300 0.028 0.000 1.048 52 V CB -0.629 31.220 31.823 0.043 0.000 0.666 52 V HN 0.416 nan 8.190 nan 0.000 0.456 53 N N 0.168 118.881 118.700 0.021 0.000 2.188 53 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 53 N C 2.090 177.607 175.510 0.013 0.000 1.018 53 N CA 1.625 54.685 53.050 0.016 0.000 0.858 53 N CB -0.259 38.238 38.487 0.016 0.000 0.989 53 N HN 0.402 nan 8.380 nan 0.000 0.426 54 S N 1.276 116.982 115.700 0.010 0.000 2.368 54 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 54 S C 2.138 176.749 174.600 0.018 0.000 1.029 54 S CA 0.496 58.703 58.200 0.010 0.000 0.988 54 S CB -0.117 63.084 63.200 0.002 0.000 0.838 54 S HN 0.241 nan 8.310 nan 0.000 0.462 55 I N 1.435 122.015 120.570 0.017 0.000 2.127 55 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 55 I C 2.061 178.194 176.117 0.027 0.000 1.075 55 I CA 1.315 62.630 61.300 0.026 0.000 1.334 55 I CB -0.474 37.540 38.000 0.024 0.000 1.040 55 I HN 0.228 nan 8.210 nan 0.000 0.405 56 I N 0.630 121.211 120.570 0.018 0.000 2.163 56 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 56 I C 2.297 178.418 176.117 0.006 0.000 1.085 56 I CA 1.846 63.152 61.300 0.010 0.000 1.347 56 I CB -0.462 37.542 38.000 0.007 0.000 1.044 56 I HN 0.295 nan 8.210 nan 0.000 0.408 57 D N 0.832 121.238 120.400 0.010 0.000 2.097 57 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 57 D C 2.095 178.404 176.300 0.016 0.000 0.989 57 D CA 1.344 55.349 54.000 0.008 0.000 0.827 57 D CB 0.079 40.885 40.800 0.010 0.000 0.966 57 D HN -0.053 nan 8.370 nan 0.000 0.456 58 K N -0.246 120.174 120.400 0.034 0.000 2.211 58 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 58 K C 1.423 178.068 176.600 0.075 0.000 1.050 58 K CA 0.462 56.787 56.287 0.063 0.000 0.945 58 K CB -0.180 32.369 32.500 0.081 0.000 0.732 58 K HN 0.348 nan 8.250 nan 0.000 0.451 59 M N 0.348 119.974 119.600 0.042 0.000 2.581 59 M HA 0.029 4.509 4.480 -0.000 0.000 0.224 59 M C 1.021 177.262 176.300 -0.099 0.000 1.171 59 M CA 0.320 55.617 55.300 -0.003 0.000 0.993 59 M CB -0.819 31.793 32.600 0.019 0.000 1.685 59 M HN 0.036 nan 8.290 nan 0.000 0.479 60 N N 1.216 119.873 118.700 -0.071 0.000 2.173 60 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 60 N C 0.542 175.970 175.510 -0.137 0.000 1.025 60 N CA 1.014 54.012 53.050 -0.087 0.000 0.852 60 N CB 0.351 38.809 38.487 -0.048 0.000 0.998 60 N HN 0.365 nan 8.380 nan 0.000 0.427 61 T N -1.410 113.065 114.554 -0.131 0.000 2.882 61 T HA 0.468 4.817 4.350 -0.000 0.000 0.287 61 T C -0.422 174.054 174.700 -0.374 0.000 0.992 61 T CA -0.649 61.345 62.100 -0.176 0.000 1.076 61 T CB 1.706 70.530 68.868 -0.073 0.000 0.961 61 T HN 0.330 nan 8.240 nan 0.000 0.490 62 Q N 2.127 121.601 119.800 -0.542 0.000 2.889 62 Q HA 0.258 4.598 4.340 -0.000 0.000 0.262 62 Q C -1.876 173.690 176.000 -0.723 0.000 0.966 62 Q CA -0.931 54.137 55.803 -1.225 0.000 0.858 62 Q CB 0.879 28.819 28.738 -1.331 0.000 1.845 62 Q HN 0.711 nan 8.270 nan 0.000 0.464 63 F N 2.144 121.562 119.950 -0.887 0.000 2.563 63 F HA 0.254 4.781 4.527 -0.000 0.000 0.363 63 F C -0.318 175.341 175.800 -0.235 0.000 1.123 63 F CA 0.836 58.629 58.000 -0.345 0.000 1.307 63 F CB 0.778 39.728 39.000 -0.084 0.000 1.115 63 F HN 0.500 nan 8.300 nan 0.000 0.592 64 E N 4.723 124.321 120.200 -1.002 0.000 2.235 64 E HA 0.469 4.819 4.350 -0.000 0.000 0.252 64 E C -0.704 175.410 176.600 -0.810 0.000 0.886 64 E CA -0.906 55.118 56.400 -0.627 0.000 0.767 64 E CB 1.298 30.746 29.700 -0.420 0.000 1.205 64 E HN 0.777 nan 8.360 nan 0.000 0.421 65 A N 2.500 125.101 122.820 -0.365 0.000 2.483 65 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 65 A C -0.042 177.484 177.584 -0.097 0.000 1.070 65 A CA -0.063 51.922 52.037 -0.086 0.000 0.770 65 A CB 0.468 19.572 19.000 0.174 0.000 1.008 65 A HN 0.386 nan 8.150 nan 0.000 0.497 66 V N 0.945 120.847 119.914 -0.020 0.000 2.789 66 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 66 V C 0.749 176.867 176.094 0.041 0.000 1.073 66 V CA -0.252 62.039 62.300 -0.014 0.000 0.921 66 V CB 1.981 33.785 31.823 -0.032 0.000 1.009 66 V HN 1.266 nan 8.190 nan 0.000 0.426 67 G N 2.928 111.741 108.800 0.022 0.000 2.355 67 G HA2 0.603 4.563 3.960 -0.000 0.000 0.276 67 G HA3 0.603 4.563 3.960 -0.000 0.000 0.276 67 G C -0.358 174.541 174.900 -0.001 0.000 1.198 67 G CA -0.418 44.700 45.100 0.030 0.000 0.876 67 G HN 0.672 nan 8.290 nan 0.000 0.478 68 R N 2.077 122.581 120.500 0.007 0.000 2.686 68 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 68 R C -0.827 175.322 176.300 -0.251 0.000 0.978 68 R CA -0.775 55.232 56.100 -0.156 0.000 0.897 68 R CB 2.722 32.923 30.300 -0.165 0.000 1.192 68 R HN 0.556 nan 8.270 nan 0.000 0.457 69 E N 1.491 121.435 120.200 -0.426 0.000 2.222 69 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 69 E C -1.183 175.017 176.600 -0.668 0.000 0.982 69 E CA -0.444 55.764 56.400 -0.320 0.000 0.842 69 E CB 1.338 30.945 29.700 -0.154 0.000 1.144 69 E HN 0.259 nan 8.360 nan 0.000 0.397 70 F N 1.124 121.084 119.950 0.017 0.000 2.601 70 F HA 0.251 4.778 4.527 -0.000 0.000 0.309 70 F C 0.139 175.946 175.800 0.013 0.000 1.089 70 F CA -1.238 56.771 58.000 0.015 0.000 0.940 70 F CB 1.318 40.328 39.000 0.017 0.000 1.273 70 F HN 0.434 nan 8.300 nan 0.000 0.450 71 N N 0.199 119.012 118.700 0.188 0.000 2.405 71 N HA 0.105 4.845 4.740 -0.000 0.000 0.269 71 N C 0.323 175.894 175.510 0.102 0.000 1.249 71 N CA -0.527 52.588 53.050 0.108 0.000 0.974 71 N CB 0.262 38.791 38.487 0.070 0.000 1.204 71 N HN 0.701 nan 8.380 nan 0.000 0.565 72 N N -0.975 117.764 118.700 0.064 0.000 2.573 72 N HA -0.037 4.702 4.740 -0.000 0.000 0.187 72 N C 0.088 175.621 175.510 0.037 0.000 1.107 72 N CA 0.429 53.507 53.050 0.047 0.000 0.918 72 N CB -0.026 38.481 38.487 0.034 0.000 0.966 72 N HN 0.520 nan 8.380 nan 0.000 0.448 73 L N 0.460 121.709 121.223 0.043 0.000 3.110 73 L HA 0.272 4.612 4.340 -0.000 0.000 0.266 73 L C -0.229 176.663 176.870 0.037 0.000 1.257 73 L CA 0.050 54.908 54.840 0.032 0.000 1.038 73 L CB 0.544 42.619 42.059 0.027 0.000 1.395 73 L HN -0.032 nan 8.230 nan 0.000 0.566 74 E N -0.134 120.097 120.200 0.052 0.000 3.385 74 E HA 0.189 4.538 4.350 -0.000 0.000 0.206 74 E C 0.886 177.462 176.600 -0.040 0.000 0.997 74 E CA -0.288 56.138 56.400 0.043 0.000 1.278 74 E CB 0.651 30.457 29.700 0.176 0.000 1.165 74 E HN 0.187 nan 8.360 nan 0.000 0.452 75 R N 0.416 120.894 120.500 -0.038 0.000 2.119 75 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 75 R C 1.828 178.059 176.300 -0.115 0.000 1.088 75 R CA 0.785 56.847 56.100 -0.064 0.000 0.984 75 R CB 0.029 30.311 30.300 -0.030 0.000 0.884 75 R HN 0.209 nan 8.270 nan 0.000 0.447 76 R N 0.863 121.303 120.500 -0.100 0.000 2.075 76 R HA -0.031 4.308 4.340 -0.000 0.000 0.232 76 R C 2.380 178.579 176.300 -0.169 0.000 1.126 76 R CA 1.520 57.556 56.100 -0.107 0.000 0.963 76 R CB -0.446 29.813 30.300 -0.070 0.000 0.858 76 R HN 0.315 nan 8.270 nan 0.000 0.435 77 I N -1.576 118.853 120.570 -0.235 0.000 2.761 77 I HA -0.031 4.139 4.170 -0.000 0.000 0.261 77 I C 2.061 177.743 176.117 -0.726 0.000 1.198 77 I CA 1.264 62.342 61.300 -0.370 0.000 1.482 77 I CB -0.308 37.521 38.000 -0.284 0.000 1.100 77 I HN 0.147 nan 8.210 nan 0.000 0.445 78 E N 2.169 121.915 120.200 -0.758 0.000 2.107 78 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 78 E C 1.946 178.359 176.600 -0.313 0.000 0.982 78 E CA 1.334 57.289 56.400 -0.741 0.000 0.809 78 E CB -0.026 29.474 29.700 -0.334 0.000 0.756 78 E HN 0.531 nan 8.360 nan 0.000 0.459 79 N N 0.418 118.988 118.700 -0.216 0.000 2.142 79 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 79 N C 1.898 177.339 175.510 -0.115 0.000 1.023 79 N CA 1.102 54.078 53.050 -0.123 0.000 0.852 79 N CB -0.267 38.162 38.487 -0.097 0.000 0.998 79 N HN 0.243 nan 8.380 nan 0.000 0.424 80 L N 1.082 122.220 121.223 -0.141 0.000 2.083 80 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 80 L C 1.665 178.488 176.870 -0.077 0.000 1.083 80 L CA 1.804 56.581 54.840 -0.105 0.000 0.752 80 L CB -1.533 40.465 42.059 -0.102 0.000 0.899 80 L HN 0.353 nan 8.230 nan 0.000 0.433 81 N N -0.769 117.867 118.700 -0.107 0.000 2.142 81 N HA -0.251 4.488 4.740 -0.000 0.000 0.186 81 N C 2.018 177.558 175.510 0.049 0.000 1.023 81 N CA 1.556 54.612 53.050 0.011 0.000 0.852 81 N CB 0.110 38.636 38.487 0.065 0.000 0.998 81 N HN 0.344 nan 8.380 nan 0.000 0.424 82 K N 1.319 121.725 120.400 0.010 0.000 2.026 82 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 82 K C 1.980 178.585 176.600 0.007 0.000 1.048 82 K CA 1.159 57.465 56.287 0.032 0.000 0.929 82 K CB -0.300 32.206 32.500 0.010 0.000 0.713 82 K HN 0.235 nan 8.250 nan 0.000 0.439 83 K N 0.158 120.538 120.400 -0.033 0.000 2.097 83 K HA 0.012 4.331 4.320 -0.000 0.000 0.205 83 K C 2.230 178.764 176.600 -0.110 0.000 1.050 83 K CA 1.710 57.957 56.287 -0.067 0.000 0.938 83 K CB -0.509 31.943 32.500 -0.079 0.000 0.718 83 K HN 0.411 nan 8.250 nan 0.000 0.442 84 M N 1.097 120.643 119.600 -0.090 0.000 2.067 84 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 84 M C 1.734 177.942 176.300 -0.154 0.000 1.069 84 M CA 1.780 56.992 55.300 -0.146 0.000 1.117 84 M CB -0.108 32.490 32.600 -0.004 0.000 1.334 84 M HN 0.125 nan 8.290 nan 0.000 0.407 85 E N -0.023 120.198 120.200 0.034 0.000 2.077 85 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 85 E C 1.700 178.335 176.600 0.057 0.000 0.989 85 E CA 1.285 57.762 56.400 0.129 0.000 0.800 85 E CB -0.190 29.687 29.700 0.295 0.000 0.746 85 E HN 0.566 nan 8.360 nan 0.000 0.452 86 D N 0.026 120.439 120.400 0.022 0.000 2.178 86 D HA -0.108 4.531 4.640 -0.000 0.000 0.201 86 D C 1.959 178.221 176.300 -0.064 0.000 0.980 86 D CA 1.085 55.089 54.000 0.007 0.000 0.842 86 D CB -0.220 40.578 40.800 -0.004 0.000 0.948 86 D HN 0.238 nan 8.370 nan 0.000 0.472 87 G N -0.255 108.431 108.800 -0.190 0.000 2.422 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G C 1.538 176.242 174.900 -0.327 0.000 1.146 87 G CA 0.188 45.101 45.100 -0.312 0.000 0.769 87 G HN 0.253 nan 8.290 nan 0.000 0.547 88 F N 0.433 120.231 119.950 -0.253 0.000 2.187 88 F HA 0.134 4.661 4.527 -0.000 0.000 0.295 88 F C 2.582 178.433 175.800 0.087 0.000 1.091 88 F CA 0.237 58.104 58.000 -0.222 0.000 1.308 88 F CB -0.154 38.347 39.000 -0.832 0.000 1.030 88 F HN -0.002 nan 8.300 nan 0.000 0.487 89 L N -0.229 121.150 121.223 0.259 0.000 2.127 89 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 89 L C 1.799 178.801 176.870 0.219 0.000 1.089 89 L CA 1.109 56.118 54.840 0.283 0.000 0.757 89 L CB -0.646 41.539 42.059 0.210 0.000 0.899 89 L HN 0.113 nan 8.230 nan 0.000 0.434 90 D N -0.467 120.001 120.400 0.114 0.000 2.149 90 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 90 D C 2.411 178.754 176.300 0.071 0.000 0.972 90 D CA 0.988 55.030 54.000 0.071 0.000 0.835 90 D CB -0.066 40.730 40.800 -0.006 0.000 0.966 90 D HN 0.108 nan 8.370 nan 0.000 0.476 91 V N -0.004 119.915 119.914 0.008 0.000 2.295 91 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 91 V C 2.115 178.191 176.094 -0.030 0.000 1.049 91 V CA 1.379 63.620 62.300 -0.099 0.000 1.024 91 V CB -0.625 31.055 31.823 -0.238 0.000 0.648 91 V HN 0.256 nan 8.190 nan 0.000 0.447 92 W N 0.248 121.644 121.300 0.160 0.000 2.388 92 W HA -0.122 4.538 4.660 -0.000 0.000 0.294 92 W C 2.672 179.271 176.519 0.132 0.000 1.212 92 W CA 1.522 58.959 57.345 0.153 0.000 1.271 92 W CB -0.763 28.792 29.460 0.159 0.000 1.126 92 W HN 0.115 nan 8.180 nan 0.000 0.535 93 T N -0.404 114.342 114.554 0.321 0.000 2.746 93 T HA -0.325 4.024 4.350 -0.000 0.000 0.267 93 T C 1.351 176.158 174.700 0.178 0.000 1.039 93 T CA 1.696 63.925 62.100 0.215 0.000 1.142 93 T CB -0.857 68.111 68.868 0.168 0.000 0.866 93 T HN 0.243 nan 8.240 nan 0.000 0.444 94 Y N 2.774 123.108 120.300 0.056 0.000 2.128 94 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 94 Y C 2.269 178.181 175.900 0.020 0.000 1.154 94 Y CA 1.486 59.596 58.100 0.017 0.000 1.149 94 Y CB -0.456 37.990 38.460 -0.023 0.000 0.976 94 Y HN 0.094 nan 8.280 nan 0.000 0.505 95 N N 0.603 119.397 118.700 0.155 0.000 2.069 95 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 95 N C 1.978 177.507 175.510 0.031 0.000 1.031 95 N CA 1.671 54.754 53.050 0.054 0.000 0.852 95 N CB -0.866 37.663 38.487 0.070 0.000 1.018 95 N HN 0.562 nan 8.380 nan 0.000 0.423 96 A N 1.040 123.927 122.820 0.112 0.000 1.898 96 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 96 A C 2.146 179.734 177.584 0.007 0.000 1.181 96 A CA 1.328 53.417 52.037 0.086 0.000 0.620 96 A CB -0.460 18.614 19.000 0.124 0.000 0.819 96 A HN 0.320 nan 8.150 nan 0.000 0.442 97 E N -0.896 119.286 120.200 -0.029 0.000 2.047 97 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 97 E C 1.934 178.458 176.600 -0.126 0.000 0.987 97 E CA 1.134 57.497 56.400 -0.062 0.000 0.799 97 E CB -0.180 29.488 29.700 -0.054 0.000 0.752 97 E HN 0.475 nan 8.360 nan 0.000 0.449 98 L N 0.763 121.835 121.223 -0.251 0.000 2.093 98 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 98 L C 2.128 178.906 176.870 -0.153 0.000 1.085 98 L CA 1.027 55.695 54.840 -0.286 0.000 0.755 98 L CB -0.241 41.472 42.059 -0.578 0.000 0.904 98 L HN 0.131 nan 8.230 nan 0.000 0.435 99 L N -1.468 119.691 121.223 -0.107 0.000 2.046 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 99 L C 2.345 179.195 176.870 -0.034 0.000 1.077 99 L CA 1.722 56.533 54.840 -0.047 0.000 0.747 99 L CB -0.570 41.486 42.059 -0.006 0.000 0.896 99 L HN 0.082 nan 8.230 nan 0.000 0.432 100 V N -0.333 119.563 119.914 -0.029 0.000 2.261 100 V HA -0.316 3.803 4.120 -0.000 0.000 0.246 100 V C 2.548 178.628 176.094 -0.023 0.000 1.047 100 V CA 2.121 64.412 62.300 -0.016 0.000 1.015 100 V CB -0.566 31.253 31.823 -0.007 0.000 0.642 100 V HN 0.432 nan 8.190 nan 0.000 0.446 101 L N -1.261 119.938 121.223 -0.039 0.000 2.046 101 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 101 L C 2.523 179.375 176.870 -0.030 0.000 1.077 101 L CA 1.791 56.610 54.840 -0.035 0.000 0.747 101 L CB -0.444 41.586 42.059 -0.048 0.000 0.896 101 L HN 0.330 nan 8.230 nan 0.000 0.432 102 M N -1.099 118.478 119.600 -0.040 0.000 2.156 102 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 102 M C 2.183 178.470 176.300 -0.022 0.000 1.067 102 M CA 1.369 56.650 55.300 -0.031 0.000 1.131 102 M CB -0.250 32.327 32.600 -0.037 0.000 1.368 102 M HN 0.103 nan 8.290 nan 0.000 0.416 103 E N 0.468 120.654 120.200 -0.023 0.000 2.204 103 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 103 E C 1.578 178.169 176.600 -0.015 0.000 0.989 103 E CA 0.872 57.258 56.400 -0.023 0.000 0.824 103 E CB -0.503 29.183 29.700 -0.024 0.000 0.756 103 E HN 0.481 nan 8.360 nan 0.000 0.477 104 N N 1.194 119.890 118.700 -0.007 0.000 2.084 104 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 104 N C 1.770 177.286 175.510 0.010 0.000 1.030 104 N CA 0.971 54.024 53.050 0.004 0.000 0.849 104 N CB -0.322 38.168 38.487 0.005 0.000 1.012 104 N HN 0.331 nan 8.380 nan 0.000 0.423 105 E N 0.751 120.955 120.200 0.007 0.000 2.085 105 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 105 E C 1.896 178.516 176.600 0.032 0.000 0.994 105 E CA 0.959 57.370 56.400 0.017 0.000 0.801 105 E CB 0.183 29.890 29.700 0.010 0.000 0.743 105 E HN 0.282 nan 8.360 nan 0.000 0.453 106 R N -0.362 120.148 120.500 0.017 0.000 2.066 106 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 106 R C 2.487 178.802 176.300 0.025 0.000 1.131 106 R CA 1.696 57.808 56.100 0.020 0.000 0.955 106 R CB -0.756 29.531 30.300 -0.022 0.000 0.851 106 R HN 0.211 nan 8.270 nan 0.000 0.432 107 T N 2.337 116.888 114.554 -0.005 0.000 2.684 107 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 107 T C 2.025 176.729 174.700 0.007 0.000 1.036 107 T CA 1.226 63.318 62.100 -0.013 0.000 1.148 107 T CB -0.237 68.625 68.868 -0.009 0.000 0.863 107 T HN 0.140 nan 8.240 nan 0.000 0.436 108 L N 0.807 122.062 121.223 0.054 0.000 2.083 108 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 108 L C 2.463 179.387 176.870 0.089 0.000 1.083 108 L CA 1.192 56.084 54.840 0.086 0.000 0.752 108 L CB -0.601 41.491 42.059 0.056 0.000 0.899 108 L HN 0.199 nan 8.230 nan 0.000 0.433 109 D N -0.372 120.092 120.400 0.108 0.000 2.183 109 D HA -0.176 4.463 4.640 -0.000 0.000 0.203 109 D C 1.898 178.278 176.300 0.132 0.000 0.969 109 D CA 0.863 54.978 54.000 0.191 0.000 0.842 109 D CB -0.132 40.820 40.800 0.253 0.000 0.957 109 D HN 0.154 nan 8.370 nan 0.000 0.484 110 F N 2.296 122.171 119.950 -0.125 0.000 2.065 110 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 110 F C 2.355 177.982 175.800 -0.288 0.000 1.112 110 F CA 1.678 59.523 58.000 -0.259 0.000 1.212 110 F CB -0.500 38.319 39.000 -0.302 0.000 0.975 110 F HN 0.066 nan 8.300 nan 0.000 0.476 111 H N -0.656 118.260 119.070 -0.255 0.000 2.353 111 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 111 H C 2.059 177.184 175.328 -0.338 0.000 1.090 111 H CA 1.671 57.514 56.048 -0.341 0.000 1.327 111 H CB -0.858 28.777 29.762 -0.211 0.000 1.383 111 H HN 0.312 nan 8.280 nan 0.000 0.508 112 D N 0.284 120.636 120.400 -0.079 0.000 2.104 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 112 D C 2.442 178.616 176.300 -0.209 0.000 0.994 112 D CA 1.521 55.482 54.000 -0.065 0.000 0.830 112 D CB -0.163 40.701 40.800 0.106 0.000 0.959 112 D HN 0.169 nan 8.370 nan 0.000 0.452 113 S N -0.638 114.777 115.700 -0.474 0.000 2.368 113 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 113 S C 1.789 176.069 174.600 -0.533 0.000 1.030 113 S CA 1.267 58.968 58.200 -0.832 0.000 0.999 113 S CB -0.316 62.180 63.200 -1.174 0.000 0.844 113 S HN 0.241 nan 8.310 nan 0.000 0.459 114 N N 1.010 119.341 118.700 -0.616 0.000 2.120 114 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 114 N C 1.747 176.859 175.510 -0.663 0.000 1.024 114 N CA 1.394 54.011 53.050 -0.723 0.000 0.852 114 N CB -0.754 37.072 38.487 -1.102 0.000 1.003 114 N HN 0.302 nan 8.380 nan 0.000 0.424 115 V N 1.462 121.025 119.914 -0.584 0.000 2.358 115 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 115 V C 2.438 178.462 176.094 -0.117 0.000 1.047 115 V CA 1.269 63.361 62.300 -0.347 0.000 1.035 115 V CB -0.436 31.229 31.823 -0.264 0.000 0.658 115 V HN 0.310 nan 8.190 nan 0.000 0.452 116 K N 0.547 120.911 120.400 -0.059 0.000 2.044 116 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 116 K C 1.934 178.609 176.600 0.126 0.000 1.049 116 K CA 2.371 58.735 56.287 0.128 0.000 0.927 116 K CB -0.314 32.276 32.500 0.150 0.000 0.713 116 K HN 0.606 nan 8.250 nan 0.000 0.443 117 N N 0.400 119.086 118.700 -0.023 0.000 2.188 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 117 N C 1.729 177.251 175.510 0.021 0.000 1.018 117 N CA 0.679 53.722 53.050 -0.012 0.000 0.858 117 N CB -0.052 38.384 38.487 -0.085 0.000 0.989 117 N HN 0.059 nan 8.380 nan 0.000 0.426 118 L N 0.337 121.554 121.223 -0.009 0.000 2.056 118 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 118 L C 1.994 178.942 176.870 0.130 0.000 1.078 118 L CA 1.534 56.392 54.840 0.030 0.000 0.749 118 L CB -0.914 41.114 42.059 -0.051 0.000 0.901 118 L HN 0.189 nan 8.230 nan 0.000 0.433 119 Y N 0.573 120.923 120.300 0.083 0.000 2.097 119 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 119 Y C 2.254 178.279 175.900 0.208 0.000 1.152 119 Y CA 2.229 60.459 58.100 0.218 0.000 1.136 119 Y CB -0.440 38.203 38.460 0.306 0.000 0.975 119 Y HN 0.308 nan 8.280 nan 0.000 0.498 120 D N 0.123 120.619 120.400 0.159 0.000 2.221 120 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 120 D C 2.028 178.302 176.300 -0.044 0.000 0.982 120 D CA 1.249 55.266 54.000 0.029 0.000 0.857 120 D CB -0.240 40.616 40.800 0.094 0.000 0.934 120 D HN 0.423 nan 8.370 nan 0.000 0.475 121 K N 0.391 120.784 120.400 -0.012 0.000 2.057 121 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 121 K C 1.923 178.472 176.600 -0.085 0.000 1.050 121 K CA 0.655 56.931 56.287 -0.018 0.000 0.935 121 K CB 0.167 32.690 32.500 0.038 0.000 0.715 121 K HN -0.078 nan 8.250 nan 0.000 0.439 122 V N 1.019 120.854 119.914 -0.132 0.000 2.379 122 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 122 V C 2.441 178.182 176.094 -0.588 0.000 1.044 122 V CA 1.631 63.749 62.300 -0.302 0.000 1.036 122 V CB -0.518 31.178 31.823 -0.211 0.000 0.664 122 V HN 0.357 nan 8.190 nan 0.000 0.453 123 R N -0.080 120.063 120.500 -0.594 0.000 2.096 123 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 123 R C 2.135 178.242 176.300 -0.321 0.000 1.139 123 R CA 1.884 57.658 56.100 -0.543 0.000 0.952 123 R CB -0.313 29.843 30.300 -0.240 0.000 0.854 123 R HN 0.448 nan 8.270 nan 0.000 0.436 124 L N 0.215 121.318 121.223 -0.199 0.000 2.478 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 124 L C 2.400 179.206 176.870 -0.107 0.000 1.140 124 L CA 0.646 55.413 54.840 -0.122 0.000 0.842 124 L CB -0.167 41.850 42.059 -0.071 0.000 0.953 124 L HN 0.246 nan 8.230 nan 0.000 0.452 125 Q N 0.091 119.813 119.800 -0.129 0.000 1.994 125 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 125 Q C 2.336 178.323 176.000 -0.021 0.000 0.976 125 Q CA 1.300 57.079 55.803 -0.041 0.000 0.828 125 Q CB -0.098 28.600 28.738 -0.067 0.000 0.894 125 Q HN 0.483 nan 8.270 nan 0.000 0.432 126 L N 0.054 121.106 121.223 -0.285 0.000 2.056 126 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 126 L C 1.126 178.036 176.870 0.067 0.000 1.078 126 L CA 0.684 55.371 54.840 -0.254 0.000 0.749 126 L CB -0.565 41.142 42.059 -0.588 0.000 0.901 126 L HN 0.285 nan 8.230 nan 0.000 0.433 127 R N 0.264 120.731 120.500 -0.055 0.000 3.835 127 R HA -0.267 4.073 4.340 -0.000 0.000 0.455 127 R C 0.895 177.283 176.300 0.148 0.000 0.241 127 R CA 1.742 57.852 56.100 0.017 0.000 1.439 127 R CB -1.454 28.794 30.300 -0.088 0.000 0.987 127 R HN 0.515 nan 8.270 nan 0.000 0.570 128 D N 0.888 121.452 120.400 0.273 0.000 2.319 128 D HA 0.001 4.641 4.640 -0.000 0.000 0.230 128 D C 0.533 177.117 176.300 0.472 0.000 1.094 128 D CA 0.333 54.533 54.000 0.334 0.000 0.856 128 D CB -0.349 40.613 40.800 0.270 0.000 0.915 128 D HN 0.233 nan 8.370 nan 0.000 0.517 129 N N 0.379 119.375 118.700 0.494 0.000 2.467 129 N HA 0.168 4.908 4.740 -0.000 0.000 0.184 129 N C 0.147 175.824 175.510 0.279 0.000 1.106 129 N CA 0.285 53.631 53.050 0.493 0.000 0.892 129 N CB 0.608 39.431 38.487 0.559 0.000 0.969 129 N HN 0.377 nan 8.380 nan 0.000 0.454 130 A N -0.358 122.477 122.820 0.025 0.000 2.566 130 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 130 A C -0.894 176.532 177.584 -0.264 0.000 1.112 130 A CA -0.757 51.052 52.037 -0.380 0.000 0.707 130 A CB 1.715 20.367 19.000 -0.580 0.000 1.302 130 A HN 0.023 nan 8.150 nan 0.000 0.409 131 K N 1.082 121.238 120.400 -0.406 0.000 2.274 131 K HA 0.380 4.700 4.320 -0.000 0.000 0.262 131 K C -0.651 175.917 176.600 -0.053 0.000 0.961 131 K CA -0.240 55.948 56.287 -0.166 0.000 0.833 131 K CB 1.199 33.552 32.500 -0.246 0.000 1.102 131 K HN 0.758 nan 8.250 nan 0.000 0.436 132 E N 4.711 124.920 120.200 0.015 0.000 2.257 132 E HA 0.049 4.399 4.350 -0.000 0.000 0.278 132 E C 0.254 176.792 176.600 -0.103 0.000 1.049 132 E CA -0.073 56.267 56.400 -0.101 0.000 0.876 132 E CB 0.679 30.380 29.700 0.002 0.000 1.035 132 E HN 0.660 nan 8.360 nan 0.000 0.419 133 L N 3.100 124.228 121.223 -0.158 0.000 2.463 133 L HA 0.245 4.585 4.340 -0.000 0.000 0.219 133 L C 1.369 178.211 176.870 -0.048 0.000 1.088 133 L CA 0.656 55.450 54.840 -0.077 0.000 0.849 133 L CB 0.289 42.309 42.059 -0.065 0.000 1.012 133 L HN 0.923 nan 8.230 nan 0.000 0.468 134 G N 0.809 109.577 108.800 -0.054 0.000 2.192 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.193 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.193 134 G C 0.276 175.208 174.900 0.052 0.000 0.999 134 G CA 0.265 45.356 45.100 -0.015 0.000 0.659 134 G HN 0.450 nan 8.290 nan 0.000 0.503 135 N N 0.036 118.759 118.700 0.039 0.000 2.200 135 N HA 0.463 5.203 4.740 -0.000 0.000 0.224 135 N C 1.425 176.930 175.510 -0.008 0.000 1.179 135 N CA 0.591 53.659 53.050 0.030 0.000 0.877 135 N CB 0.445 38.943 38.487 0.019 0.000 1.072 135 N HN 1.524 nan 8.380 nan 0.000 0.519 136 G N -0.873 107.947 108.800 0.034 0.000 2.179 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 136 G C -0.208 174.788 174.900 0.160 0.000 0.990 136 G CA 0.049 45.160 45.100 0.018 0.000 0.646 136 G HN 0.456 nan 8.290 nan 0.000 0.517 137 C N 0.132 119.434 119.300 0.002 0.000 2.454 137 C HA 0.869 5.329 4.460 -0.000 0.000 0.336 137 C C -0.144 174.607 174.990 -0.399 0.000 1.189 137 C CA -0.871 58.125 59.018 -0.037 0.000 1.877 137 C CB 0.809 28.582 27.740 0.056 0.000 2.348 137 C HN 0.286 nan 8.230 nan 0.000 0.508 138 F N 1.134 121.073 119.950 -0.018 0.000 2.495 138 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 138 F C 0.279 175.897 175.800 -0.304 0.000 1.103 138 F CA -0.438 57.425 58.000 -0.228 0.000 0.949 138 F CB 1.057 39.804 39.000 -0.421 0.000 1.142 138 F HN 0.554 nan 8.300 nan 0.000 0.457 139 E N 3.874 123.965 120.200 -0.181 0.000 2.113 139 E HA 0.341 4.691 4.350 -0.000 0.000 0.273 139 E C -1.278 175.099 176.600 -0.372 0.000 0.924 139 E CA -0.602 55.687 56.400 -0.185 0.000 0.764 139 E CB 0.802 30.427 29.700 -0.124 0.000 1.104 139 E HN 0.421 nan 8.360 nan 0.000 0.406 140 F N 2.792 122.584 119.950 -0.264 0.000 2.506 140 F HA 0.067 4.594 4.527 -0.000 0.000 0.351 140 F C 0.874 176.471 175.800 -0.340 0.000 1.136 140 F CA 0.156 57.918 58.000 -0.395 0.000 1.298 140 F CB 0.432 39.118 39.000 -0.523 0.000 1.145 140 F HN 0.606 nan 8.300 nan 0.000 0.593 141 Y N -0.092 120.251 120.300 0.071 0.000 2.490 141 Y HA 0.021 4.571 4.550 -0.000 0.000 0.281 141 Y C 0.887 176.880 175.900 0.153 0.000 1.174 141 Y CA -0.202 57.965 58.100 0.110 0.000 1.295 141 Y CB -0.158 38.385 38.460 0.138 0.000 1.062 141 Y HN 0.476 nan 8.280 nan 0.000 0.522 142 H N -1.889 117.340 119.070 0.264 0.000 2.907 142 H HA 0.391 4.947 4.556 -0.000 0.000 0.361 142 H C -1.073 174.279 175.328 0.039 0.000 1.194 142 H CA -1.374 54.764 56.048 0.151 0.000 1.152 142 H CB 1.409 31.265 29.762 0.156 0.000 1.867 142 H HN -0.190 nan 8.280 nan 0.000 0.561 143 K N 0.912 121.412 120.400 0.167 0.000 2.368 143 K HA 0.217 4.537 4.320 -0.000 0.000 0.282 143 K C -1.132 175.432 176.600 -0.060 0.000 1.035 143 K CA -0.220 56.081 56.287 0.023 0.000 0.973 143 K CB 0.335 32.875 32.500 0.066 0.000 0.957 143 K HN 0.575 nan 8.250 nan 0.000 0.474 144 c N 6.652 125.071 118.600 -0.302 0.000 2.534 144 c HA 0.269 4.839 4.570 -0.000 0.000 0.309 144 c C -0.478 173.434 174.090 -0.295 0.000 1.072 144 c CA -0.912 55.144 56.329 -0.455 0.000 1.441 144 c CB -0.777 41.024 42.510 -1.182 0.000 1.906 144 c HN 0.966 nan 8.230 nan 0.000 0.429 145 D N 2.942 123.250 120.400 -0.154 0.000 2.447 145 D HA 0.111 4.750 4.640 -0.000 0.000 0.265 145 D C 0.937 177.156 176.300 -0.136 0.000 1.250 145 D CA -0.444 53.492 54.000 -0.107 0.000 1.046 145 D CB 0.371 41.141 40.800 -0.049 0.000 1.095 145 D HN 0.593 nan 8.370 nan 0.000 0.555 146 N N -0.777 117.853 118.700 -0.117 0.000 2.205 146 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 146 N C 1.834 177.261 175.510 -0.139 0.000 1.015 146 N CA 1.693 54.643 53.050 -0.166 0.000 0.862 146 N CB -0.193 38.221 38.487 -0.122 0.000 0.986 146 N HN 0.694 nan 8.380 nan 0.000 0.429 147 E N 0.777 120.928 120.200 -0.081 0.000 2.047 147 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 147 E C 2.115 178.695 176.600 -0.033 0.000 0.987 147 E CA 1.307 57.679 56.400 -0.048 0.000 0.799 147 E CB -1.280 28.408 29.700 -0.020 0.000 0.752 147 E HN 0.533 nan 8.360 nan 0.000 0.449 148 c N 0.460 119.042 118.600 -0.030 0.000 2.425 148 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 148 c C 2.583 176.639 174.090 -0.058 0.000 1.280 148 c CA 1.616 57.941 56.329 -0.006 0.000 1.744 148 c CB -0.872 41.591 42.510 -0.078 0.000 1.989 148 c HN 0.619 nan 8.230 nan 0.000 0.491 149 M N 0.555 120.057 119.600 -0.165 0.000 2.067 149 M HA -0.086 4.394 4.480 -0.000 0.000 0.260 149 M C 2.204 178.400 176.300 -0.172 0.000 1.069 149 M CA 1.646 56.825 55.300 -0.202 0.000 1.117 149 M CB -1.714 30.684 32.600 -0.337 0.000 1.334 149 M HN 0.426 nan 8.290 nan 0.000 0.407 150 E N 0.674 120.777 120.200 -0.162 0.000 2.130 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 150 E C 2.086 178.645 176.600 -0.068 0.000 0.998 150 E CA 1.802 58.126 56.400 -0.127 0.000 0.806 150 E CB -0.234 29.413 29.700 -0.087 0.000 0.738 150 E HN 0.607 nan 8.360 nan 0.000 0.459 151 S N -0.259 115.437 115.700 -0.006 0.000 2.382 151 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 151 S C 2.235 176.888 174.600 0.089 0.000 1.027 151 S CA 1.375 59.615 58.200 0.068 0.000 0.991 151 S CB -0.553 62.724 63.200 0.128 0.000 0.823 151 S HN 0.075 nan 8.310 nan 0.000 0.469 152 V N 2.334 122.284 119.914 0.060 0.000 2.343 152 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 152 V C 2.904 178.922 176.094 -0.126 0.000 1.051 152 V CA 2.124 64.413 62.300 -0.019 0.000 1.036 152 V CB -0.842 30.943 31.823 -0.063 0.000 0.654 152 V HN 0.490 nan 8.190 nan 0.000 0.451 153 R N 1.243 121.582 120.500 -0.268 0.000 2.189 153 R HA -0.062 4.278 4.340 -0.000 0.000 0.218 153 R C 1.542 177.778 176.300 -0.107 0.000 1.074 153 R CA 1.337 57.163 56.100 -0.458 0.000 0.991 153 R CB -0.214 29.738 30.300 -0.579 0.000 0.883 153 R HN 0.766 nan 8.270 nan 0.000 0.457 154 N N -1.324 117.355 118.700 -0.036 0.000 2.200 154 N HA 0.069 4.809 4.740 -0.000 0.000 0.224 154 N C 0.683 176.222 175.510 0.049 0.000 1.179 154 N CA 0.560 53.625 53.050 0.025 0.000 0.877 154 N CB 1.222 39.718 38.487 0.015 0.000 1.072 154 N HN 0.138 nan 8.380 nan 0.000 0.519 155 G N -1.095 107.740 108.800 0.058 0.000 2.157 155 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 155 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 155 G C 0.624 175.576 174.900 0.087 0.000 0.982 155 G CA 0.537 45.680 45.100 0.072 0.000 0.650 155 G HN 0.382 nan 8.290 nan 0.000 0.527 156 T N -0.441 114.171 114.554 0.097 0.000 3.054 156 T HA 0.249 4.599 4.350 -0.000 0.000 0.255 156 T C 0.660 175.445 174.700 0.141 0.000 1.035 156 T CA -0.065 62.091 62.100 0.094 0.000 0.941 156 T CB 0.102 69.005 68.868 0.059 0.000 1.026 156 T HN 0.468 nan 8.240 nan 0.000 0.533 157 Y N 3.523 123.862 120.300 0.065 0.000 2.802 157 Y HA 0.048 4.598 4.550 -0.000 0.000 0.333 157 Y C 0.309 176.297 175.900 0.147 0.000 1.244 157 Y CA -0.480 57.691 58.100 0.118 0.000 1.558 157 Y CB 0.202 38.733 38.460 0.119 0.000 1.233 157 Y HN -0.044 nan 8.280 nan 0.000 0.547 158 D N 6.261 126.503 120.400 -0.264 0.000 2.393 158 D HA -0.044 4.596 4.640 -0.000 0.000 0.232 158 D C 0.336 176.403 176.300 -0.387 0.000 1.192 158 D CA 0.008 53.871 54.000 -0.229 0.000 0.882 158 D CB 0.196 40.868 40.800 -0.214 0.000 1.038 158 D HN 0.777 nan 8.370 nan 0.000 0.499 159 Y N 6.093 126.272 120.300 -0.201 0.000 2.133 159 Y HA -0.004 4.546 4.550 -0.000 0.000 0.287 159 Y C -1.109 174.764 175.900 -0.044 0.000 1.134 159 Y CA 1.266 59.358 58.100 -0.013 0.000 1.133 159 Y CB -0.960 37.615 38.460 0.193 0.000 0.987 159 Y HN 0.337 nan 8.280 nan 0.000 0.502 160 P HA -0.267 nan 4.420 nan 0.000 0.217 160 P C 1.252 178.413 177.300 -0.232 0.000 1.148 160 P CA 2.410 65.469 63.100 -0.069 0.000 0.834 160 P CB -0.235 31.465 31.700 0.001 0.000 0.783 161 Q N -1.798 117.801 119.800 -0.335 0.000 2.224 161 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 161 Q C 1.006 176.588 176.000 -0.696 0.000 0.970 161 Q CA 1.412 56.898 55.803 -0.529 0.000 0.865 161 Q CB -0.194 28.123 28.738 -0.702 0.000 0.922 161 Q HN 0.312 nan 8.270 nan 0.000 0.445 162 Y N -0.877 119.165 120.300 -0.431 0.000 2.442 162 Y HA 0.114 4.664 4.550 -0.000 0.000 0.250 162 Y C 2.483 178.174 175.900 -0.348 0.000 1.113 162 Y CA 0.444 58.250 58.100 -0.490 0.000 1.273 162 Y CB 0.340 38.217 38.460 -0.971 0.000 1.138 162 Y HN 0.199 nan 8.280 nan 0.000 0.522 163 S N 0.062 115.592 115.700 -0.283 0.000 2.419 163 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 163 S C 1.814 176.355 174.600 -0.098 0.000 1.019 163 S CA 1.622 59.652 58.200 -0.283 0.000 0.982 163 S CB -0.150 62.783 63.200 -0.444 0.000 0.789 163 S HN 0.374 nan 8.310 nan 0.000 0.490 164 E N 1.816 121.965 120.200 -0.086 0.000 2.072 164 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 164 E C 2.031 178.630 176.600 -0.002 0.000 0.985 164 E CA 1.538 57.914 56.400 -0.040 0.000 0.801 164 E CB -0.478 29.191 29.700 -0.051 0.000 0.750 164 E HN 0.764 nan 8.360 nan 0.000 0.452 165 E N -0.640 119.570 120.200 0.017 0.000 2.106 165 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 165 E C 1.879 178.556 176.600 0.128 0.000 0.984 165 E CA 0.883 57.330 56.400 0.079 0.000 0.806 165 E CB -0.156 29.617 29.700 0.122 0.000 0.750 165 E HN 0.305 nan 8.360 nan 0.000 0.458 166 A N 1.956 124.868 122.820 0.154 0.000 1.877 166 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 166 A C 2.168 179.784 177.584 0.053 0.000 1.186 166 A CA 1.977 54.136 52.037 0.203 0.000 0.620 166 A CB -0.647 18.497 19.000 0.239 0.000 0.822 166 A HN 0.380 nan 8.150 nan 0.000 0.443 167 R N -0.206 120.306 120.500 0.020 0.000 2.148 167 R HA 0.079 4.419 4.340 -0.000 0.000 0.227 167 R C 1.731 178.013 176.300 -0.030 0.000 1.103 167 R CA 1.544 57.633 56.100 -0.018 0.000 0.983 167 R CB -0.653 29.646 30.300 -0.002 0.000 0.874 167 R HN 0.432 nan 8.270 nan 0.000 0.451 168 L N 0.472 121.693 121.223 -0.003 0.000 2.093 168 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 168 L C 2.620 179.487 176.870 -0.005 0.000 1.085 168 L CA 1.433 56.273 54.840 0.001 0.000 0.755 168 L CB -0.313 41.757 42.059 0.019 0.000 0.904 168 L HN 0.212 nan 8.230 nan 0.000 0.435 169 K N 0.343 120.747 120.400 0.007 0.000 2.001 169 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 169 K C 2.221 178.757 176.600 -0.107 0.000 1.048 169 K CA 1.143 57.436 56.287 0.010 0.000 0.932 169 K CB -0.009 32.563 32.500 0.121 0.000 0.715 169 K HN 0.033 nan 8.250 nan 0.000 0.437 170 R N -0.007 120.316 120.500 -0.294 0.000 2.117 170 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 170 R C 2.602 178.804 176.300 -0.163 0.000 1.143 170 R CA 1.907 57.773 56.100 -0.390 0.000 0.968 170 R CB -0.596 29.436 30.300 -0.447 0.000 0.863 170 R HN 0.481 nan 8.270 nan 0.000 0.444 171 E N 1.035 121.175 120.200 -0.099 0.000 2.031 171 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 171 E C 2.116 178.697 176.600 -0.031 0.000 0.994 171 E CA 1.744 58.114 56.400 -0.050 0.000 0.800 171 E CB -1.023 28.659 29.700 -0.030 0.000 0.752 171 E HN 0.679 nan 8.360 nan 0.000 0.447 172 E N 0.485 120.673 120.200 -0.021 0.000 2.085 172 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 172 E C 2.143 178.744 176.600 0.002 0.000 0.994 172 E CA 1.437 57.836 56.400 -0.001 0.000 0.801 172 E CB -0.687 29.021 29.700 0.014 0.000 0.743 172 E HN 0.689 nan 8.360 nan 0.000 0.453 173 I N 0.856 121.423 120.570 -0.006 0.000 2.202 173 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 173 I C 2.787 178.907 176.117 0.006 0.000 1.091 173 I CA 1.526 62.833 61.300 0.011 0.000 1.368 173 I CB -0.196 37.819 38.000 0.026 0.000 1.058 173 I HN 0.227 nan 8.210 nan 0.000 0.410 174 S N 0.513 116.205 115.700 -0.012 0.000 2.370 174 S HA -0.167 4.302 4.470 -0.000 0.000 0.226 174 S C 2.128 176.729 174.600 0.001 0.000 1.033 174 S CA 1.729 59.925 58.200 -0.006 0.000 1.011 174 S CB -0.287 62.904 63.200 -0.015 0.000 0.852 174 S HN 0.394 nan 8.310 nan 0.000 0.457 175 S N 0.071 115.770 115.700 -0.001 0.000 2.423 175 S HA 0.203 4.673 4.470 -0.000 0.000 0.231 175 S C 1.754 176.359 174.600 0.008 0.000 1.014 175 S CA 0.859 59.061 58.200 0.003 0.000 0.965 175 S CB -0.220 62.981 63.200 0.002 0.000 0.785 175 S HN 0.807 nan 8.310 nan 0.000 0.495 176 G N 0.427 109.233 108.800 0.011 0.000 2.184 176 G HA2 0.190 4.150 3.960 -0.000 0.000 0.206 176 G HA3 0.190 4.150 3.960 -0.000 0.000 0.206 176 G C 0.244 175.154 174.900 0.017 0.000 0.995 176 G CA 0.291 45.400 45.100 0.015 0.000 0.651 176 G HN 1.138 nan 8.290 nan 0.000 0.511 177 R N 0.000 120.510 120.500 0.016 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.111 56.100 0.018 0.000 0.921 177 R CB 0.000 nan 30.300 nan 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535