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 2fk0_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 EEISS 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 -0.001 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 L N 1.157 122.393 121.223 0.021 0.000 2.131 2 L HA 0.046 4.386 4.340 -0.001 0.000 0.210 2 L C 1.691 178.451 176.870 -0.182 0.000 1.092 2 L CA 1.158 55.952 54.840 -0.077 0.000 0.759 2 L CB -0.141 41.855 42.059 -0.105 0.000 0.903 2 L HN 0.543 nan 8.230 nan 0.000 0.435 3 F N -0.236 119.643 119.950 -0.119 0.000 2.663 3 F HA 0.259 4.786 4.527 -0.000 0.000 0.299 3 F C 1.623 177.302 175.800 -0.202 0.000 1.143 3 F CA 0.365 58.298 58.000 -0.111 0.000 1.387 3 F CB -0.256 38.698 39.000 -0.077 0.000 1.019 3 F HN 0.120 nan 8.300 nan 0.000 0.523 4 G N 0.032 108.704 108.800 -0.213 0.000 2.155 4 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 4 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 4 G C 1.119 175.312 174.900 -1.178 0.000 0.983 4 G CA 0.467 45.237 45.100 -0.550 0.000 0.676 4 G HN 0.594 nan 8.290 nan 0.000 0.528 5 A N -0.239 122.187 122.820 -0.657 0.000 1.922 5 A HA 0.621 4.940 4.320 -0.001 0.000 0.216 5 A C 2.262 179.589 177.584 -0.427 0.000 1.370 5 A CA 1.338 53.028 52.037 -0.578 0.000 0.627 5 A CB -0.219 18.649 19.000 -0.219 0.000 1.060 5 A HN 0.519 nan 8.150 nan 0.000 0.487 6 I N -0.163 120.247 120.570 -0.266 0.000 2.141 6 I HA -0.133 4.037 4.170 -0.001 0.000 0.236 6 I C 2.727 178.725 176.117 -0.198 0.000 1.071 6 I CA 1.202 62.378 61.300 -0.207 0.000 1.345 6 I CB -0.364 37.549 38.000 -0.146 0.000 1.066 6 I HN 0.332 nan 8.210 nan 0.000 0.406 7 A N 0.573 123.286 122.820 -0.178 0.000 2.239 7 A HA 0.198 4.518 4.320 -0.001 0.000 0.209 7 A C 1.447 178.915 177.584 -0.193 0.000 1.171 7 A CA 1.088 53.032 52.037 -0.154 0.000 0.768 7 A CB -0.932 17.998 19.000 -0.117 0.000 0.790 7 A HN 0.483 nan 8.150 nan 0.000 0.478 8 G N -0.914 107.700 108.800 -0.311 0.000 3.134 8 G HA2 0.383 4.342 3.960 -0.001 0.000 0.158 8 G HA3 0.383 4.342 3.960 -0.001 0.000 0.158 8 G C 0.781 175.467 174.900 -0.358 0.000 1.334 8 G CA 0.105 44.963 45.100 -0.404 0.000 1.001 8 G HN 0.386 nan 8.290 nan 0.000 0.600 9 F N 0.239 120.113 119.950 -0.125 0.000 2.161 9 F HA 0.140 4.667 4.527 -0.001 0.000 0.300 9 F C 1.292 177.023 175.800 -0.114 0.000 1.089 9 F CA 0.069 57.990 58.000 -0.131 0.000 1.282 9 F CB -1.000 37.882 39.000 -0.196 0.000 1.010 9 F HN -0.100 nan 8.300 nan 0.000 0.485 10 I N 2.069 122.666 120.570 0.046 0.000 2.260 10 I HA 0.077 4.247 4.170 -0.001 0.000 0.297 10 I C -0.166 175.869 176.117 -0.137 0.000 1.143 10 I CA 0.140 61.425 61.300 -0.025 0.000 1.271 10 I CB -0.173 37.783 38.000 -0.074 0.000 1.461 10 I HN 0.107 nan 8.210 nan 0.000 0.530 11 E N 5.624 125.784 120.200 -0.066 0.000 2.217 11 E HA 0.429 4.779 4.350 -0.001 0.000 0.279 11 E C 0.566 177.112 176.600 -0.090 0.000 1.068 11 E CA -0.194 56.165 56.400 -0.069 0.000 0.882 11 E CB 0.836 30.530 29.700 -0.010 0.000 1.039 11 E HN 0.796 nan 8.360 nan 0.000 0.418 12 G N 2.259 110.977 108.800 -0.138 0.000 2.728 12 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.686 12 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.686 12 G C -0.011 174.676 174.900 -0.355 0.000 1.337 12 G CA -0.692 44.317 45.100 -0.152 0.000 0.861 12 G HN 0.695 nan 8.290 nan 0.000 0.597 13 G N -0.094 108.518 108.800 -0.313 0.000 2.388 13 G HA2 0.621 4.581 3.960 -0.001 0.000 0.330 13 G HA3 0.621 4.581 3.960 -0.001 0.000 0.330 13 G C 0.146 174.913 174.900 -0.222 0.000 1.142 13 G CA -0.797 44.020 45.100 -0.472 0.000 0.908 13 G HN 0.888 nan 8.290 nan 0.000 0.473 14 W N 1.396 122.659 121.300 -0.062 0.000 2.469 14 W HA 0.236 4.895 4.660 -0.000 0.000 0.321 14 W C 1.484 177.904 176.519 -0.164 0.000 1.415 14 W CA -0.684 56.591 57.345 -0.116 0.000 1.308 14 W CB 0.896 30.264 29.460 -0.153 0.000 1.368 14 W HN 0.687 nan 8.180 nan 0.000 0.546 15 Q N 3.014 122.860 119.800 0.075 0.000 2.230 15 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 15 Q C 2.283 178.220 176.000 -0.105 0.000 0.963 15 Q CA 1.581 57.373 55.803 -0.018 0.000 0.866 15 Q CB -0.272 28.465 28.738 -0.002 0.000 0.931 15 Q HN 0.844 nan 8.270 nan 0.000 0.452 16 G N 0.856 109.550 108.800 -0.177 0.000 2.516 16 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.221 16 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.221 16 G C 0.603 175.028 174.900 -0.792 0.000 1.107 16 G CA 0.228 45.079 45.100 -0.416 0.000 0.747 16 G HN 0.361 nan 8.290 nan 0.000 0.567 17 M N 1.179 120.423 119.600 -0.594 0.000 2.080 17 M HA 0.393 4.873 4.480 -0.001 0.000 0.350 17 M C 0.409 176.611 176.300 -0.163 0.000 1.173 17 M CA -0.397 54.657 55.300 -0.410 0.000 1.052 17 M CB 1.699 34.164 32.600 -0.225 0.000 1.577 17 M HN -0.098 nan 8.290 nan 0.000 0.455 18 V N 3.157 123.006 119.914 -0.107 0.000 3.379 18 V HA -0.016 4.104 4.120 -0.001 0.000 0.249 18 V C 1.468 177.535 176.094 -0.045 0.000 1.184 18 V CA 0.419 62.685 62.300 -0.056 0.000 1.106 18 V CB -0.267 31.534 31.823 -0.037 0.000 0.826 18 V HN 0.772 nan 8.190 nan 0.000 0.465 19 D N 1.633 122.019 120.400 -0.023 0.000 2.192 19 D HA -0.118 4.521 4.640 -0.001 0.000 0.189 19 D C 1.167 177.430 176.300 -0.061 0.000 1.007 19 D CA 2.295 56.289 54.000 -0.011 0.000 0.859 19 D CB 0.049 40.876 40.800 0.045 0.000 0.936 19 D HN 0.567 nan 8.370 nan 0.000 0.447 20 G N -2.618 106.139 108.800 -0.072 0.000 2.827 20 G HA2 0.228 4.188 3.960 -0.001 0.000 0.202 20 G HA3 0.228 4.188 3.960 -0.001 0.000 0.202 20 G C -0.657 174.179 174.900 -0.107 0.000 1.185 20 G CA -0.202 44.801 45.100 -0.160 0.000 0.920 20 G HN 0.049 nan 8.290 nan 0.000 0.550 21 W N -0.227 120.876 121.300 -0.328 0.000 2.777 21 W HA 0.449 5.109 4.660 -0.000 0.000 0.260 21 W C -0.051 176.156 176.519 -0.520 0.000 1.194 21 W CA -0.130 56.882 57.345 -0.554 0.000 1.447 21 W CB -0.130 28.777 29.460 -0.923 0.000 1.009 21 W HN 0.281 nan 8.180 nan 0.000 0.613 22 Y N -0.438 119.940 120.300 0.130 0.000 2.536 22 Y HA 0.731 5.281 4.550 -0.001 0.000 0.347 22 Y C 0.758 176.610 175.900 -0.080 0.000 1.000 22 Y CA -0.720 57.377 58.100 -0.005 0.000 1.051 22 Y CB 1.804 40.255 38.460 -0.014 0.000 1.259 22 Y HN -0.143 nan 8.280 nan 0.000 0.468 23 G N 0.262 109.059 108.800 -0.005 0.000 2.427 23 G HA2 0.465 4.425 3.960 -0.001 0.000 0.306 23 G HA3 0.465 4.425 3.960 -0.001 0.000 0.306 23 G C -2.389 172.365 174.900 -0.243 0.000 1.280 23 G CA -0.930 44.035 45.100 -0.226 0.000 0.837 23 G HN 0.452 nan 8.290 nan 0.000 0.482 24 Y N -0.985 119.534 120.300 0.365 0.000 2.598 24 Y HA 0.761 5.311 4.550 -0.001 0.000 0.340 24 Y C -0.184 175.990 175.900 0.457 0.000 1.038 24 Y CA -0.868 57.465 58.100 0.388 0.000 1.100 24 Y CB 2.444 41.085 38.460 0.301 0.000 1.281 24 Y HN 0.722 nan 8.280 nan 0.000 0.488 25 H N 0.887 120.201 119.070 0.407 0.000 3.177 25 H HA 0.322 4.878 4.556 -0.001 0.000 0.314 25 H C -1.307 174.036 175.328 0.025 0.000 1.059 25 H CA -1.222 54.888 56.048 0.104 0.000 1.515 25 H CB 0.055 29.759 29.762 -0.097 0.000 1.672 25 H HN 0.788 nan 8.280 nan 0.000 0.514 26 H N 1.530 120.471 119.070 -0.216 0.000 2.505 26 H HA 0.590 5.145 4.556 -0.001 0.000 0.355 26 H C -0.262 174.800 175.328 -0.445 0.000 1.179 26 H CA -0.417 55.487 56.048 -0.240 0.000 1.343 26 H CB 1.349 31.066 29.762 -0.076 0.000 1.501 26 H HN 0.397 nan 8.280 nan 0.000 0.569 27 S N 1.158 116.770 115.700 -0.146 0.000 2.359 27 S HA 0.196 4.665 4.470 -0.001 0.000 0.148 27 S C -0.578 174.013 174.600 -0.016 0.000 1.610 27 S CA -0.817 57.297 58.200 -0.144 0.000 1.274 27 S CB -1.292 61.777 63.200 -0.219 0.000 1.380 27 S HN 1.016 nan 8.310 nan 0.000 0.380 28 N N 1.268 120.005 118.700 0.062 0.000 2.374 28 N HA 0.319 5.059 4.740 -0.001 0.000 0.284 28 N C 0.567 176.075 175.510 -0.003 0.000 1.280 28 N CA -0.869 52.195 53.050 0.023 0.000 0.963 28 N CB 0.496 38.977 38.487 -0.009 0.000 1.141 28 N HN 0.302 nan 8.380 nan 0.000 0.565 29 E N -1.121 119.066 120.200 -0.022 0.000 2.482 29 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 29 E C 1.345 177.934 176.600 -0.019 0.000 1.047 29 E CA 0.451 56.838 56.400 -0.023 0.000 0.869 29 E CB 0.112 29.794 29.700 -0.029 0.000 0.836 29 E HN 0.522 nan 8.360 nan 0.000 0.520 30 Q N -0.411 119.379 119.800 -0.016 0.000 2.061 30 Q HA 0.109 4.449 4.340 -0.001 0.000 0.195 30 Q C 1.069 177.071 176.000 0.003 0.000 0.967 30 Q CA 1.229 57.026 55.803 -0.010 0.000 0.829 30 Q CB 0.460 29.189 28.738 -0.015 0.000 0.900 30 Q HN 0.247 nan 8.270 nan 0.000 0.450 31 G N -1.309 107.505 108.800 0.022 0.000 2.565 31 G HA2 0.441 4.401 3.960 -0.001 0.000 0.142 31 G HA3 0.441 4.401 3.960 -0.001 0.000 0.142 31 G C -1.392 173.518 174.900 0.018 0.000 1.181 31 G CA -0.060 45.046 45.100 0.011 0.000 1.066 31 G HN 0.314 nan 8.290 nan 0.000 0.530 32 S N -1.648 114.021 115.700 -0.050 0.000 2.570 32 S HA 0.932 5.402 4.470 -0.001 0.000 0.270 32 S C -0.348 173.971 174.600 -0.470 0.000 1.149 32 S CA 0.296 58.325 58.200 -0.286 0.000 0.837 32 S CB 1.800 64.807 63.200 -0.321 0.000 1.124 32 S HN 2.521 nan 8.310 nan 0.000 0.465 33 G N 0.090 108.267 108.800 -1.039 0.000 2.356 33 G HA2 0.535 4.495 3.960 -0.001 0.000 0.294 33 G HA3 0.535 4.495 3.960 -0.001 0.000 0.294 33 G C -2.463 172.112 174.900 -0.541 0.000 1.423 33 G CA -0.715 43.934 45.100 -0.753 0.000 0.806 33 G HN 1.335 nan 8.290 nan 0.000 0.527 34 Y N -1.253 119.092 120.300 0.075 0.000 2.327 34 Y HA 0.833 5.383 4.550 -0.001 0.000 0.325 34 Y C 0.032 176.051 175.900 0.200 0.000 0.999 34 Y CA -2.368 55.841 58.100 0.183 0.000 1.195 34 Y CB 1.245 39.786 38.460 0.136 0.000 1.132 34 Y HN 0.974 nan 8.280 nan 0.000 0.455 35 A N 2.477 125.561 122.820 0.441 0.000 2.287 35 A HA 0.891 5.211 4.320 -0.001 0.000 0.317 35 A C 0.086 177.873 177.584 0.338 0.000 1.220 35 A CA -0.430 51.810 52.037 0.339 0.000 0.835 35 A CB 0.325 19.503 19.000 0.296 0.000 1.180 35 A HN 1.146 nan 8.150 nan 0.000 0.500 36 A N 2.142 125.092 122.820 0.215 0.000 2.406 36 A HA 0.461 4.781 4.320 -0.001 0.000 0.243 36 A C 0.161 177.842 177.584 0.162 0.000 1.082 36 A CA -0.038 52.082 52.037 0.138 0.000 0.786 36 A CB 0.039 19.080 19.000 0.068 0.000 1.029 36 A HN 0.841 nan 8.150 nan 0.000 0.495 37 D N -0.454 119.997 120.400 0.086 0.000 2.304 37 D HA 0.357 4.997 4.640 -0.001 0.000 0.247 37 D C 0.788 177.175 176.300 0.144 0.000 1.089 37 D CA 0.093 54.192 54.000 0.166 0.000 0.910 37 D CB 0.944 41.806 40.800 0.103 0.000 1.199 37 D HN 0.472 nan 8.370 nan 0.000 0.426 38 K N 1.476 121.964 120.400 0.146 0.000 2.286 38 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 38 K C 1.621 178.282 176.600 0.101 0.000 1.078 38 K CA 0.088 56.434 56.287 0.099 0.000 0.957 38 K CB 0.302 32.852 32.500 0.083 0.000 1.018 38 K HN 0.366 nan 8.250 nan 0.000 0.484 39 E N 1.156 121.425 120.200 0.114 0.000 2.077 39 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 39 E C 2.034 178.714 176.600 0.134 0.000 0.989 39 E CA 1.769 58.233 56.400 0.107 0.000 0.800 39 E CB 0.039 29.798 29.700 0.098 0.000 0.746 39 E HN 0.266 nan 8.360 nan 0.000 0.452 40 S N 0.285 116.084 115.700 0.164 0.000 2.344 40 S HA -0.191 4.279 4.470 -0.001 0.000 0.217 40 S C 2.201 177.016 174.600 0.359 0.000 1.033 40 S CA 1.678 60.010 58.200 0.219 0.000 1.017 40 S CB -0.958 62.364 63.200 0.203 0.000 0.941 40 S HN 0.116 nan 8.310 nan 0.000 0.430 41 T N 1.920 116.678 114.554 0.341 0.000 2.699 41 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 41 T C 2.079 176.841 174.700 0.103 0.000 1.036 41 T CA 1.637 63.850 62.100 0.188 0.000 1.147 41 T CB -0.500 68.354 68.868 -0.024 0.000 0.862 41 T HN 0.271 nan 8.240 nan 0.000 0.446 42 Q N 1.072 120.918 119.800 0.077 0.000 2.050 42 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 42 Q C 2.296 178.364 176.000 0.113 0.000 0.980 42 Q CA 1.534 57.366 55.803 0.048 0.000 0.840 42 Q CB -0.278 28.484 28.738 0.040 0.000 0.898 42 Q HN 0.505 nan 8.270 nan 0.000 0.424 43 K N -0.286 120.213 120.400 0.165 0.000 2.209 43 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 43 K C 1.935 178.714 176.600 0.299 0.000 1.048 43 K CA 0.920 57.323 56.287 0.193 0.000 0.940 43 K CB -0.025 32.580 32.500 0.176 0.000 0.729 43 K HN 0.143 nan 8.250 nan 0.000 0.451 44 A N 1.381 124.447 122.820 0.410 0.000 1.854 44 A HA -0.114 4.206 4.320 -0.001 0.000 0.214 44 A C 2.077 179.990 177.584 0.548 0.000 1.192 44 A CA 1.085 53.504 52.037 0.636 0.000 0.611 44 A CB -0.539 18.969 19.000 0.847 0.000 0.832 44 A HN 0.133 nan 8.150 nan 0.000 0.442 45 I N 0.510 121.302 120.570 0.371 0.000 2.113 45 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 45 I C 2.026 178.238 176.117 0.158 0.000 1.064 45 I CA 1.817 63.223 61.300 0.176 0.000 1.320 45 I CB -0.701 37.215 38.000 -0.141 0.000 1.028 45 I HN 0.275 nan 8.210 nan 0.000 0.406 46 D N 1.066 121.536 120.400 0.116 0.000 2.126 46 D HA -0.197 4.443 4.640 -0.001 0.000 0.190 46 D C 2.207 178.552 176.300 0.075 0.000 1.001 46 D CA 1.858 55.907 54.000 0.082 0.000 0.841 46 D CB -0.920 39.926 40.800 0.077 0.000 0.949 46 D HN 0.473 nan 8.370 nan 0.000 0.446 47 G N 0.506 109.367 108.800 0.100 0.000 2.446 47 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 47 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 47 G C 1.909 176.763 174.900 -0.077 0.000 1.168 47 G CA 0.998 46.084 45.100 -0.023 0.000 0.771 47 G HN 0.263 nan 8.290 nan 0.000 0.551 48 V N 0.940 120.872 119.914 0.030 0.000 2.270 48 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 48 V C 3.191 179.309 176.094 0.040 0.000 1.043 48 V CA 2.410 64.728 62.300 0.029 0.000 1.014 48 V CB -0.994 30.938 31.823 0.181 0.000 0.645 48 V HN 0.416 nan 8.190 nan 0.000 0.447 49 T N 0.274 114.876 114.554 0.080 0.000 2.653 49 T HA -0.283 4.066 4.350 -0.001 0.000 0.268 49 T C 1.930 176.639 174.700 0.016 0.000 1.035 49 T CA 1.922 64.052 62.100 0.049 0.000 1.154 49 T CB -0.528 68.368 68.868 0.046 0.000 0.862 49 T HN 0.396 nan 8.240 nan 0.000 0.441 50 N N 0.876 119.578 118.700 0.003 0.000 2.104 50 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 50 N C 1.919 177.411 175.510 -0.030 0.000 1.024 50 N CA 1.373 54.415 53.050 -0.014 0.000 0.853 50 N CB -0.223 38.250 38.487 -0.022 0.000 1.008 50 N HN 0.463 nan 8.380 nan 0.000 0.424 51 K N 0.568 120.937 120.400 -0.052 0.000 2.026 51 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 51 K C 2.007 178.588 176.600 -0.031 0.000 1.048 51 K CA 1.099 57.349 56.287 -0.061 0.000 0.929 51 K CB -0.118 32.320 32.500 -0.102 0.000 0.713 51 K HN -0.071 nan 8.250 nan 0.000 0.439 52 V N 2.287 122.191 119.914 -0.016 0.000 2.287 52 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 52 V C 2.069 178.162 176.094 -0.002 0.000 1.053 52 V CA 2.042 64.340 62.300 -0.003 0.000 1.027 52 V CB -0.636 31.195 31.823 0.012 0.000 0.646 52 V HN 0.432 nan 8.190 nan 0.000 0.447 53 N N 0.682 119.381 118.700 -0.002 0.000 2.058 53 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 53 N C 2.173 177.681 175.510 -0.005 0.000 1.037 53 N CA 2.014 55.062 53.050 -0.003 0.000 0.848 53 N CB -0.710 37.775 38.487 -0.002 0.000 1.021 53 N HN 0.639 nan 8.380 nan 0.000 0.422 54 S N 1.090 116.785 115.700 -0.008 0.000 2.383 54 S HA -0.079 4.391 4.470 -0.001 0.000 0.229 54 S C 2.158 176.759 174.600 0.001 0.000 1.030 54 S CA 0.764 58.960 58.200 -0.006 0.000 1.002 54 S CB -0.793 62.400 63.200 -0.012 0.000 0.829 54 S HN 0.275 nan 8.310 nan 0.000 0.467 55 I N 1.107 121.677 120.570 0.000 0.000 2.264 55 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 55 I C 2.279 178.404 176.117 0.013 0.000 1.111 55 I CA 1.450 62.757 61.300 0.011 0.000 1.382 55 I CB -0.322 37.682 38.000 0.007 0.000 1.060 55 I HN 0.323 nan 8.210 nan 0.000 0.418 56 I N 0.152 120.724 120.570 0.003 0.000 2.339 56 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 56 I C 1.834 177.949 176.117 -0.004 0.000 1.096 56 I CA 1.106 62.405 61.300 -0.003 0.000 1.408 56 I CB -0.308 37.688 38.000 -0.007 0.000 1.092 56 I HN 0.127 nan 8.210 nan 0.000 0.423 57 D N 0.773 121.171 120.400 -0.003 0.000 2.269 57 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 57 D C 1.858 178.156 176.300 -0.003 0.000 0.963 57 D CA 0.765 54.761 54.000 -0.006 0.000 0.864 57 D CB -0.192 40.604 40.800 -0.007 0.000 0.936 57 D HN 0.119 nan 8.370 nan 0.000 0.505 58 K N 0.022 120.426 120.400 0.007 0.000 2.486 58 K HA 0.121 4.441 4.320 -0.001 0.000 0.194 58 K C 1.694 178.310 176.600 0.026 0.000 1.033 58 K CA -0.011 56.285 56.287 0.014 0.000 1.004 58 K CB -0.007 32.506 32.500 0.022 0.000 0.798 58 K HN 0.263 nan 8.250 nan 0.000 0.495 59 M N 0.637 120.251 119.600 0.022 0.000 2.476 59 M HA -0.041 4.438 4.480 -0.001 0.000 0.262 59 M C 0.244 176.536 176.300 -0.012 0.000 1.111 59 M CA 0.461 55.774 55.300 0.022 0.000 1.127 59 M CB 0.013 32.611 32.600 -0.005 0.000 1.376 59 M HN -0.031 nan 8.290 nan 0.000 0.465 60 N N 0.891 119.577 118.700 -0.022 0.000 2.653 60 N HA -0.143 4.597 4.740 -0.001 0.000 0.211 60 N C -0.235 175.236 175.510 -0.066 0.000 1.060 60 N CA 0.981 54.008 53.050 -0.038 0.000 0.959 60 N CB -0.773 37.694 38.487 -0.033 0.000 0.958 60 N HN 0.220 nan 8.380 nan 0.000 0.461 61 T N 1.554 116.065 114.554 -0.072 0.000 2.891 61 T HA 0.321 4.671 4.350 -0.001 0.000 0.315 61 T C -0.107 174.567 174.700 -0.044 0.000 1.054 61 T CA -0.640 61.376 62.100 -0.141 0.000 0.958 61 T CB 0.543 69.300 68.868 -0.186 0.000 1.008 61 T HN 0.147 nan 8.240 nan 0.000 0.521 62 Q N 2.714 122.514 119.800 0.001 0.000 2.553 62 Q HA 0.851 5.191 4.340 -0.001 0.000 0.293 62 Q C -0.967 175.248 176.000 0.358 0.000 1.038 62 Q CA -1.102 54.836 55.803 0.225 0.000 0.777 62 Q CB 1.271 30.056 28.738 0.079 0.000 1.487 62 Q HN 0.421 nan 8.270 nan 0.000 0.426 63 F N -2.851 117.066 119.950 -0.055 0.000 3.090 63 F HA 0.607 5.134 4.527 -0.001 0.000 0.324 63 F C -0.331 175.445 175.800 -0.041 0.000 1.189 63 F CA -1.663 56.313 58.000 -0.040 0.000 0.907 63 F CB 0.191 39.176 39.000 -0.026 0.000 1.445 63 F HN 0.469 nan 8.300 nan 0.000 0.500 64 E N 1.026 121.256 120.200 0.049 0.000 2.415 64 E HA 0.467 4.816 4.350 -0.001 0.000 0.263 64 E C -0.262 176.219 176.600 -0.198 0.000 0.995 64 E CA 0.682 57.042 56.400 -0.066 0.000 0.915 64 E CB 1.014 30.698 29.700 -0.026 0.000 0.951 64 E HN 0.906 nan 8.360 nan 0.000 0.449 65 A N 2.605 125.336 122.820 -0.149 0.000 2.791 65 A HA 0.740 5.059 4.320 -0.001 0.000 0.309 65 A C -0.781 176.748 177.584 -0.091 0.000 1.200 65 A CA 0.039 51.984 52.037 -0.154 0.000 0.635 65 A CB 0.945 19.823 19.000 -0.203 0.000 1.393 65 A HN 0.551 nan 8.150 nan 0.000 0.557 66 V N -4.115 115.756 119.914 -0.072 0.000 3.258 66 V HA 0.922 5.042 4.120 -0.001 0.000 0.298 66 V C 0.299 176.376 176.094 -0.028 0.000 1.489 66 V CA 0.132 62.403 62.300 -0.048 0.000 1.062 66 V CB 0.935 32.728 31.823 -0.050 0.000 1.116 66 V HN 2.015 nan 8.190 nan 0.000 0.464 67 G N 0.333 109.117 108.800 -0.027 0.000 2.829 67 G HA2 0.704 4.664 3.960 -0.001 0.000 0.173 67 G HA3 0.704 4.664 3.960 -0.001 0.000 0.173 67 G C -0.260 174.628 174.900 -0.019 0.000 1.476 67 G CA -0.130 44.960 45.100 -0.015 0.000 1.072 67 G HN 1.385 nan 8.290 nan 0.000 0.577 68 R N -1.040 119.445 120.500 -0.025 0.000 2.574 68 R HA 0.644 4.984 4.340 -0.001 0.000 0.288 68 R C -1.104 175.156 176.300 -0.067 0.000 1.004 68 R CA -0.502 55.586 56.100 -0.020 0.000 0.895 68 R CB 1.943 32.265 30.300 0.036 0.000 1.191 68 R HN 0.467 nan 8.270 nan 0.000 0.444 69 E N 2.775 122.876 120.200 -0.166 0.000 2.858 69 E HA 0.275 4.625 4.350 -0.001 0.000 0.195 69 E C -1.441 174.825 176.600 -0.556 0.000 0.952 69 E CA -0.175 56.002 56.400 -0.372 0.000 1.294 69 E CB 0.503 29.889 29.700 -0.523 0.000 1.048 69 E HN 0.485 nan 8.360 nan 0.000 0.485 70 F N 1.227 121.178 119.950 0.001 0.000 2.492 70 F HA 0.380 4.907 4.527 -0.000 0.000 0.327 70 F C 0.687 176.488 175.800 0.001 0.000 1.079 70 F CA -1.294 56.707 58.000 0.001 0.000 0.967 70 F CB 1.019 40.020 39.000 0.002 0.000 1.169 70 F HN -0.062 nan 8.300 nan 0.000 0.472 71 N N 0.345 119.160 118.700 0.191 0.000 2.379 71 N HA 0.073 4.813 4.740 -0.001 0.000 0.260 71 N C 0.264 175.831 175.510 0.096 0.000 1.254 71 N CA -0.590 52.522 53.050 0.103 0.000 0.958 71 N CB 0.229 38.757 38.487 0.068 0.000 1.208 71 N HN 0.582 nan 8.380 nan 0.000 0.532 72 N N -0.136 118.599 118.700 0.059 0.000 2.421 72 N HA -0.036 4.704 4.740 -0.001 0.000 0.201 72 N C -0.093 175.436 175.510 0.032 0.000 1.198 72 N CA 0.220 53.296 53.050 0.044 0.000 0.838 72 N CB -0.357 38.149 38.487 0.031 0.000 1.011 72 N HN 0.660 nan 8.380 nan 0.000 0.463 73 L N -0.227 121.019 121.223 0.038 0.000 2.700 73 L HA 0.275 4.614 4.340 -0.001 0.000 0.234 73 L C -0.014 176.868 176.870 0.021 0.000 1.156 73 L CA 0.132 54.986 54.840 0.025 0.000 0.946 73 L CB 0.170 42.243 42.059 0.023 0.000 1.216 73 L HN 0.062 nan 8.230 nan 0.000 0.493 74 E N -0.463 119.755 120.200 0.031 0.000 3.646 74 E HA 0.166 4.515 4.350 -0.001 0.000 0.211 74 E C 0.855 177.417 176.600 -0.063 0.000 1.034 74 E CA -0.149 56.245 56.400 -0.010 0.000 1.341 74 E CB 0.717 30.457 29.700 0.067 0.000 1.202 74 E HN 0.178 nan 8.360 nan 0.000 0.447 75 R N 0.235 120.710 120.500 -0.042 0.000 2.119 75 R HA 0.079 4.419 4.340 -0.001 0.000 0.222 75 R C 1.884 178.135 176.300 -0.082 0.000 1.088 75 R CA 0.724 56.800 56.100 -0.041 0.000 0.984 75 R CB 0.170 30.462 30.300 -0.014 0.000 0.884 75 R HN 0.064 nan 8.270 nan 0.000 0.447 76 R N 0.102 120.546 120.500 -0.093 0.000 2.193 76 R HA -0.064 4.276 4.340 -0.001 0.000 0.229 76 R C 1.817 178.018 176.300 -0.165 0.000 1.110 76 R CA 1.123 57.161 56.100 -0.104 0.000 0.988 76 R CB -0.090 30.159 30.300 -0.086 0.000 0.871 76 R HN 0.250 nan 8.270 nan 0.000 0.458 77 I N -0.350 120.054 120.570 -0.276 0.000 2.731 77 I HA -0.123 4.047 4.170 -0.001 0.000 0.260 77 I C 2.364 178.180 176.117 -0.503 0.000 1.138 77 I CA 0.549 61.571 61.300 -0.464 0.000 1.461 77 I CB -0.074 37.475 38.000 -0.751 0.000 1.128 77 I HN 0.164 nan 8.210 nan 0.000 0.438 78 E N 1.330 121.291 120.200 -0.398 0.000 2.118 78 E HA -0.312 4.038 4.350 -0.001 0.000 0.195 78 E C 1.843 178.406 176.600 -0.062 0.000 0.992 78 E CA 1.712 58.042 56.400 -0.116 0.000 0.804 78 E CB 0.002 29.705 29.700 0.004 0.000 0.741 78 E HN 0.343 nan 8.360 nan 0.000 0.458 79 N N 0.179 118.828 118.700 -0.085 0.000 2.171 79 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 79 N C 1.827 177.301 175.510 -0.060 0.000 1.021 79 N CA 0.794 53.811 53.050 -0.054 0.000 0.854 79 N CB -0.247 38.207 38.487 -0.054 0.000 0.994 79 N HN 0.181 nan 8.380 nan 0.000 0.426 80 L N 1.487 122.652 121.223 -0.097 0.000 1.989 80 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 80 L C 2.006 178.850 176.870 -0.045 0.000 1.071 80 L CA 1.818 56.609 54.840 -0.082 0.000 0.749 80 L CB -1.482 40.510 42.059 -0.112 0.000 0.890 80 L HN 0.366 nan 8.230 nan 0.000 0.431 81 N N 0.173 118.853 118.700 -0.032 0.000 2.069 81 N HA -0.307 4.432 4.740 -0.001 0.000 0.191 81 N C 2.024 177.561 175.510 0.046 0.000 1.031 81 N CA 2.027 55.104 53.050 0.045 0.000 0.852 81 N CB -0.204 38.362 38.487 0.131 0.000 1.018 81 N HN 0.533 nan 8.380 nan 0.000 0.423 82 K N 1.031 121.450 120.400 0.032 0.000 2.015 82 K HA -0.199 4.121 4.320 -0.001 0.000 0.216 82 K C 2.053 178.663 176.600 0.017 0.000 1.052 82 K CA 1.716 58.021 56.287 0.031 0.000 0.937 82 K CB -0.123 32.388 32.500 0.018 0.000 0.719 82 K HN 0.151 nan 8.250 nan 0.000 0.446 83 K N 0.261 120.655 120.400 -0.010 0.000 2.059 83 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 83 K C 2.310 178.882 176.600 -0.047 0.000 1.050 83 K CA 2.077 58.344 56.287 -0.032 0.000 0.927 83 K CB -0.246 32.224 32.500 -0.049 0.000 0.714 83 K HN 0.362 nan 8.250 nan 0.000 0.447 84 M N 1.206 120.784 119.600 -0.037 0.000 2.067 84 M HA -0.227 4.252 4.480 -0.001 0.000 0.260 84 M C 1.884 178.189 176.300 0.009 0.000 1.069 84 M CA 1.783 57.042 55.300 -0.068 0.000 1.117 84 M CB -0.176 32.429 32.600 0.008 0.000 1.334 84 M HN 0.167 nan 8.290 nan 0.000 0.407 85 E N 0.278 120.545 120.200 0.112 0.000 2.049 85 E HA -0.252 4.097 4.350 -0.001 0.000 0.198 85 E C 1.590 178.277 176.600 0.144 0.000 1.007 85 E CA 1.865 58.372 56.400 0.179 0.000 0.809 85 E CB -0.236 29.540 29.700 0.127 0.000 0.749 85 E HN 0.534 nan 8.360 nan 0.000 0.450 86 D N -0.174 120.270 120.400 0.073 0.000 2.127 86 D HA -0.173 4.467 4.640 -0.001 0.000 0.190 86 D C 1.918 178.242 176.300 0.040 0.000 1.000 86 D CA 1.576 55.608 54.000 0.052 0.000 0.839 86 D CB -0.839 39.971 40.800 0.017 0.000 0.955 86 D HN 0.315 nan 8.370 nan 0.000 0.446 87 G N -0.706 108.070 108.800 -0.041 0.000 2.442 87 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 87 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 87 G C 1.609 176.462 174.900 -0.078 0.000 1.141 87 G CA 0.334 45.359 45.100 -0.124 0.000 0.763 87 G HN 0.276 nan 8.290 nan 0.000 0.554 88 F N -0.126 119.875 119.950 0.085 0.000 2.186 88 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 88 F C 2.454 178.400 175.800 0.243 0.000 1.090 88 F CA 0.521 58.620 58.000 0.164 0.000 1.307 88 F CB -0.055 39.086 39.000 0.236 0.000 1.019 88 F HN 0.145 nan 8.300 nan 0.000 0.489 89 L N 0.215 121.647 121.223 0.349 0.000 2.083 89 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 89 L C 1.643 178.649 176.870 0.226 0.000 1.083 89 L CA 1.799 56.805 54.840 0.277 0.000 0.752 89 L CB -0.524 41.640 42.059 0.176 0.000 0.899 89 L HN -0.065 nan 8.230 nan 0.000 0.433 90 D N -0.826 119.662 120.400 0.147 0.000 2.144 90 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 90 D C 2.291 178.658 176.300 0.111 0.000 0.978 90 D CA 1.434 55.491 54.000 0.095 0.000 0.833 90 D CB -0.271 40.538 40.800 0.014 0.000 0.961 90 D HN 0.251 nan 8.370 nan 0.000 0.470 91 V N -0.215 119.754 119.914 0.092 0.000 2.229 91 V HA -0.203 3.916 4.120 -0.001 0.000 0.243 91 V C 2.048 178.163 176.094 0.035 0.000 1.042 91 V CA 1.458 63.760 62.300 0.002 0.000 1.000 91 V CB -0.679 31.071 31.823 -0.121 0.000 0.637 91 V HN 0.280 nan 8.190 nan 0.000 0.446 92 W N 0.297 121.695 121.300 0.162 0.000 2.335 92 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 92 W C 2.738 179.318 176.519 0.103 0.000 1.213 92 W CA 1.886 59.301 57.345 0.118 0.000 1.274 92 W CB -1.083 28.435 29.460 0.096 0.000 1.148 92 W HN 0.134 nan 8.180 nan 0.000 0.498 93 T N -0.418 114.338 114.554 0.338 0.000 2.635 93 T HA -0.344 4.006 4.350 -0.001 0.000 0.267 93 T C 1.347 176.170 174.700 0.204 0.000 1.040 93 T CA 1.916 64.153 62.100 0.228 0.000 1.156 93 T CB -0.858 68.122 68.868 0.187 0.000 0.863 93 T HN 0.147 nan 8.240 nan 0.000 0.430 94 Y N 2.486 122.832 120.300 0.076 0.000 2.114 94 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 94 Y C 2.335 178.257 175.900 0.036 0.000 1.143 94 Y CA 1.442 59.566 58.100 0.039 0.000 1.135 94 Y CB -0.563 37.904 38.460 0.011 0.000 0.980 94 Y HN 0.141 nan 8.280 nan 0.000 0.499 95 N N 0.283 119.039 118.700 0.093 0.000 2.043 95 N HA -0.216 4.524 4.740 -0.001 0.000 0.193 95 N C 2.030 177.545 175.510 0.009 0.000 1.037 95 N CA 1.792 54.845 53.050 0.005 0.000 0.851 95 N CB -1.094 37.396 38.487 0.005 0.000 1.027 95 N HN 0.484 nan 8.380 nan 0.000 0.422 96 A N 1.711 124.596 122.820 0.108 0.000 1.873 96 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 96 A C 2.070 179.662 177.584 0.012 0.000 1.193 96 A CA 1.598 53.692 52.037 0.095 0.000 0.629 96 A CB -0.553 18.531 19.000 0.140 0.000 0.826 96 A HN 0.269 nan 8.150 nan 0.000 0.447 97 E N -0.189 120.000 120.200 -0.019 0.000 2.058 97 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 97 E C 2.107 178.639 176.600 -0.113 0.000 0.997 97 E CA 1.224 57.589 56.400 -0.059 0.000 0.801 97 E CB -0.419 29.243 29.700 -0.062 0.000 0.746 97 E HN 0.661 nan 8.360 nan 0.000 0.450 98 L N 0.489 121.585 121.223 -0.212 0.000 2.156 98 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 98 L C 2.619 179.419 176.870 -0.117 0.000 1.095 98 L CA 0.239 54.949 54.840 -0.216 0.000 0.770 98 L CB -0.290 41.553 42.059 -0.359 0.000 0.914 98 L HN 0.133 nan 8.230 nan 0.000 0.439 99 L N -0.277 120.897 121.223 -0.082 0.000 1.970 99 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 99 L C 2.439 179.289 176.870 -0.032 0.000 1.071 99 L CA 1.768 56.585 54.840 -0.038 0.000 0.751 99 L CB -0.485 41.572 42.059 -0.002 0.000 0.889 99 L HN -0.094 nan 8.230 nan 0.000 0.432 100 V N -0.198 119.700 119.914 -0.027 0.000 2.252 100 V HA -0.359 3.760 4.120 -0.001 0.000 0.249 100 V C 2.604 178.680 176.094 -0.029 0.000 1.056 100 V CA 2.223 64.510 62.300 -0.022 0.000 1.022 100 V CB -0.669 31.146 31.823 -0.014 0.000 0.641 100 V HN 0.461 nan 8.190 nan 0.000 0.445 101 L N -1.381 119.818 121.223 -0.041 0.000 2.013 101 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 101 L C 2.559 179.409 176.870 -0.033 0.000 1.073 101 L CA 2.107 56.924 54.840 -0.039 0.000 0.753 101 L CB -0.500 41.527 42.059 -0.053 0.000 0.890 101 L HN 0.343 nan 8.230 nan 0.000 0.432 102 M N -1.062 118.515 119.600 -0.038 0.000 2.099 102 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 102 M C 2.228 178.514 176.300 -0.023 0.000 1.067 102 M CA 1.482 56.764 55.300 -0.029 0.000 1.124 102 M CB -0.203 32.377 32.600 -0.033 0.000 1.353 102 M HN 0.105 nan 8.290 nan 0.000 0.410 103 E N 0.206 120.389 120.200 -0.027 0.000 2.152 103 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 103 E C 1.654 178.236 176.600 -0.030 0.000 0.983 103 E CA 0.819 57.200 56.400 -0.032 0.000 0.818 103 E CB -0.527 29.152 29.700 -0.035 0.000 0.758 103 E HN 0.449 nan 8.360 nan 0.000 0.467 104 N N 1.303 119.990 118.700 -0.022 0.000 2.069 104 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 104 N C 1.753 177.259 175.510 -0.006 0.000 1.031 104 N CA 1.084 54.126 53.050 -0.015 0.000 0.852 104 N CB -0.304 38.175 38.487 -0.013 0.000 1.018 104 N HN 0.375 nan 8.380 nan 0.000 0.423 105 E N 0.940 121.137 120.200 -0.005 0.000 2.058 105 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 105 E C 1.904 178.517 176.600 0.022 0.000 0.997 105 E CA 0.952 57.356 56.400 0.007 0.000 0.801 105 E CB 0.048 29.751 29.700 0.004 0.000 0.746 105 E HN 0.238 nan 8.360 nan 0.000 0.450 106 R N -0.338 120.169 120.500 0.012 0.000 2.152 106 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 106 R C 2.320 178.632 176.300 0.019 0.000 1.117 106 R CA 1.552 57.665 56.100 0.022 0.000 0.981 106 R CB -0.159 30.137 30.300 -0.006 0.000 0.870 106 R HN 0.253 nan 8.270 nan 0.000 0.451 107 T N 1.368 115.913 114.554 -0.015 0.000 2.701 107 T HA -0.070 4.280 4.350 -0.001 0.000 0.263 107 T C 1.799 176.505 174.700 0.010 0.000 1.040 107 T CA 0.941 63.017 62.100 -0.040 0.000 1.147 107 T CB -0.073 68.766 68.868 -0.048 0.000 0.865 107 T HN 0.162 nan 8.240 nan 0.000 0.426 108 L N 0.842 122.097 121.223 0.053 0.000 2.201 108 L HA -0.061 4.279 4.340 -0.001 0.000 0.212 108 L C 2.308 179.229 176.870 0.085 0.000 1.105 108 L CA 0.983 55.879 54.840 0.093 0.000 0.775 108 L CB -0.489 41.601 42.059 0.051 0.000 0.913 108 L HN 0.228 nan 8.230 nan 0.000 0.440 109 D N -0.265 120.188 120.400 0.088 0.000 2.194 109 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 109 D C 1.923 178.214 176.300 -0.015 0.000 0.964 109 D CA 0.852 54.927 54.000 0.125 0.000 0.846 109 D CB 0.083 41.014 40.800 0.219 0.000 0.962 109 D HN 0.217 nan 8.370 nan 0.000 0.490 110 F N 2.004 121.850 119.950 -0.173 0.000 2.161 110 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 110 F C 2.316 177.950 175.800 -0.277 0.000 1.089 110 F CA 1.582 59.421 58.000 -0.268 0.000 1.282 110 F CB -0.175 38.658 39.000 -0.278 0.000 1.010 110 F HN 0.005 nan 8.300 nan 0.000 0.485 111 H N 0.077 119.038 119.070 -0.183 0.000 2.299 111 H HA -0.118 4.438 4.556 -0.001 0.000 0.302 111 H C 1.911 177.059 175.328 -0.301 0.000 1.078 111 H CA 1.941 57.855 56.048 -0.223 0.000 1.323 111 H CB -0.880 28.834 29.762 -0.080 0.000 1.381 111 H HN 0.300 nan 8.280 nan 0.000 0.498 112 D N -0.065 120.280 120.400 -0.091 0.000 2.133 112 D HA -0.173 4.466 4.640 -0.001 0.000 0.192 112 D C 2.337 178.432 176.300 -0.341 0.000 1.001 112 D CA 1.841 55.758 54.000 -0.138 0.000 0.844 112 D CB -0.100 40.716 40.800 0.026 0.000 0.944 112 D HN 0.130 nan 8.370 nan 0.000 0.447 113 S N -0.194 115.074 115.700 -0.720 0.000 2.359 113 S HA -0.201 4.269 4.470 -0.001 0.000 0.224 113 S C 1.773 176.028 174.600 -0.574 0.000 1.035 113 S CA 1.389 58.976 58.200 -1.023 0.000 1.018 113 S CB -0.242 62.270 63.200 -1.146 0.000 0.876 113 S HN 0.178 nan 8.310 nan 0.000 0.448 114 N N 1.000 119.330 118.700 -0.617 0.000 2.142 114 N HA -0.039 4.701 4.740 -0.001 0.000 0.186 114 N C 1.792 176.995 175.510 -0.512 0.000 1.023 114 N CA 1.266 53.947 53.050 -0.615 0.000 0.852 114 N CB -1.021 36.934 38.487 -0.888 0.000 0.998 114 N HN 0.268 nan 8.380 nan 0.000 0.424 115 V N 1.626 121.264 119.914 -0.460 0.000 2.255 115 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 115 V C 2.451 178.527 176.094 -0.029 0.000 1.051 115 V CA 1.569 63.728 62.300 -0.235 0.000 1.018 115 V CB -0.394 31.346 31.823 -0.138 0.000 0.641 115 V HN 0.337 nan 8.190 nan 0.000 0.445 116 K N -0.200 120.198 120.400 -0.005 0.000 2.097 116 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 116 K C 1.966 178.655 176.600 0.148 0.000 1.049 116 K CA 1.959 58.340 56.287 0.156 0.000 0.933 116 K CB -0.290 32.321 32.500 0.185 0.000 0.717 116 K HN 0.589 nan 8.250 nan 0.000 0.442 117 N N 0.551 119.252 118.700 0.003 0.000 2.036 117 N HA -0.217 4.523 4.740 -0.001 0.000 0.195 117 N C 1.740 177.280 175.510 0.050 0.000 1.037 117 N CA 1.163 54.214 53.050 0.001 0.000 0.855 117 N CB -0.089 38.340 38.487 -0.096 0.000 1.033 117 N HN 0.022 nan 8.380 nan 0.000 0.423 118 L N -0.045 121.193 121.223 0.025 0.000 2.046 118 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 118 L C 1.966 178.950 176.870 0.191 0.000 1.077 118 L CA 1.484 56.373 54.840 0.082 0.000 0.747 118 L CB -0.750 41.318 42.059 0.015 0.000 0.896 118 L HN 0.246 nan 8.230 nan 0.000 0.432 119 Y N 0.207 120.577 120.300 0.118 0.000 2.128 119 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 119 Y C 2.211 178.222 175.900 0.186 0.000 1.154 119 Y CA 2.211 60.431 58.100 0.199 0.000 1.149 119 Y CB -0.185 38.361 38.460 0.143 0.000 0.976 119 Y HN 0.294 nan 8.280 nan 0.000 0.505 120 D N -0.253 120.293 120.400 0.244 0.000 2.234 120 D HA -0.099 4.541 4.640 -0.001 0.000 0.205 120 D C 1.964 178.271 176.300 0.012 0.000 0.962 120 D CA 0.916 54.992 54.000 0.127 0.000 0.855 120 D CB -0.090 40.816 40.800 0.178 0.000 0.951 120 D HN 0.368 nan 8.370 nan 0.000 0.500 121 K N 0.358 120.774 120.400 0.027 0.000 2.026 121 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 121 K C 2.114 178.673 176.600 -0.068 0.000 1.048 121 K CA 0.610 56.899 56.287 0.003 0.000 0.929 121 K CB 0.023 32.550 32.500 0.045 0.000 0.713 121 K HN -0.084 nan 8.250 nan 0.000 0.439 122 V N 1.157 121.007 119.914 -0.106 0.000 2.261 122 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 122 V C 2.385 178.163 176.094 -0.526 0.000 1.047 122 V CA 1.976 64.110 62.300 -0.277 0.000 1.015 122 V CB -0.533 31.134 31.823 -0.259 0.000 0.642 122 V HN 0.358 nan 8.190 nan 0.000 0.446 123 R N -0.167 119.968 120.500 -0.609 0.000 2.096 123 R HA -0.203 4.136 4.340 -0.001 0.000 0.240 123 R C 2.257 178.371 176.300 -0.309 0.000 1.139 123 R CA 2.016 57.751 56.100 -0.608 0.000 0.952 123 R CB -0.356 29.769 30.300 -0.292 0.000 0.854 123 R HN 0.463 nan 8.270 nan 0.000 0.436 124 L N 0.188 121.305 121.223 -0.177 0.000 2.156 124 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 124 L C 2.747 179.564 176.870 -0.090 0.000 1.095 124 L CA 1.094 55.874 54.840 -0.101 0.000 0.770 124 L CB -0.352 41.675 42.059 -0.053 0.000 0.914 124 L HN 0.363 nan 8.230 nan 0.000 0.439 125 Q N 0.802 120.546 119.800 -0.095 0.000 2.234 125 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 125 Q C -0.165 175.871 176.000 0.060 0.000 0.980 125 Q CA 0.989 56.787 55.803 -0.009 0.000 0.869 125 Q CB 0.200 28.922 28.738 -0.026 0.000 0.912 125 Q HN 0.478 nan 8.270 nan 0.000 0.436 126 L N -1.853 119.316 121.223 -0.089 0.000 2.480 126 L HA 0.470 4.810 4.340 -0.001 0.000 0.253 126 L C 0.033 176.941 176.870 0.065 0.000 1.324 126 L CA -0.753 54.089 54.840 0.003 0.000 0.916 126 L CB 1.020 42.820 42.059 -0.432 0.000 1.160 126 L HN -0.212 nan 8.230 nan 0.000 0.503 127 R N 1.620 122.189 120.500 0.115 0.000 2.325 127 R HA -0.158 4.182 4.340 -0.001 0.000 0.208 127 R C 0.801 177.220 176.300 0.198 0.000 1.043 127 R CA 2.305 58.453 56.100 0.079 0.000 0.829 127 R CB -0.694 29.570 30.300 -0.060 0.000 0.763 127 R HN 0.880 nan 8.270 nan 0.000 0.446 128 D N -0.978 119.611 120.400 0.314 0.000 2.427 128 D HA 0.067 4.707 4.640 -0.001 0.000 0.224 128 D C -0.005 176.412 176.300 0.195 0.000 1.157 128 D CA -0.158 53.985 54.000 0.238 0.000 0.828 128 D CB -0.022 40.852 40.800 0.124 0.000 0.974 128 D HN 0.108 nan 8.370 nan 0.000 0.498 129 N N 0.598 119.501 118.700 0.339 0.000 2.398 129 N HA 0.293 5.032 4.740 -0.001 0.000 0.188 129 N C -0.316 175.572 175.510 0.631 0.000 1.122 129 N CA 0.158 53.435 53.050 0.379 0.000 0.866 129 N CB 0.753 39.472 38.487 0.388 0.000 0.970 129 N HN 0.403 nan 8.380 nan 0.000 0.462 130 A N -0.393 122.770 122.820 0.571 0.000 2.606 130 A HA 0.582 4.901 4.320 -0.001 0.000 0.293 130 A C -1.011 176.718 177.584 0.241 0.000 1.082 130 A CA -0.791 51.450 52.037 0.341 0.000 0.685 130 A CB 1.611 20.645 19.000 0.056 0.000 1.284 130 A HN 0.031 nan 8.150 nan 0.000 0.408 131 K N 0.810 121.200 120.400 -0.017 0.000 2.159 131 K HA 0.423 4.742 4.320 -0.001 0.000 0.266 131 K C -0.727 175.912 176.600 0.066 0.000 0.975 131 K CA -0.191 56.074 56.287 -0.038 0.000 0.865 131 K CB 0.872 33.226 32.500 -0.242 0.000 1.087 131 K HN 0.667 nan 8.250 nan 0.000 0.446 132 E N 5.335 125.587 120.200 0.088 0.000 1.963 132 E HA 0.050 4.400 4.350 -0.001 0.000 0.274 132 E C 0.528 177.094 176.600 -0.058 0.000 1.061 132 E CA -0.098 56.325 56.400 0.038 0.000 0.847 132 E CB 0.619 30.382 29.700 0.106 0.000 1.083 132 E HN 0.610 nan 8.360 nan 0.000 0.402 133 L N 1.470 122.616 121.223 -0.129 0.000 2.046 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 133 L C 1.698 178.522 176.870 -0.078 0.000 1.077 133 L CA 1.493 56.274 54.840 -0.097 0.000 0.747 133 L CB -0.201 41.796 42.059 -0.105 0.000 0.896 133 L HN 0.865 nan 8.230 nan 0.000 0.432 134 G N -0.906 107.824 108.800 -0.117 0.000 2.195 134 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.224 134 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.224 134 G C 0.518 175.397 174.900 -0.036 0.000 0.990 134 G CA 0.371 45.421 45.100 -0.083 0.000 0.639 134 G HN 0.445 nan 8.290 nan 0.000 0.514 135 N N 0.739 119.423 118.700 -0.026 0.000 2.383 135 N HA 0.428 5.168 4.740 -0.001 0.000 0.192 135 N C 1.615 177.180 175.510 0.092 0.000 1.141 135 N CA 1.179 54.264 53.050 0.058 0.000 0.851 135 N CB 0.341 38.873 38.487 0.074 0.000 0.976 135 N HN 1.380 nan 8.380 nan 0.000 0.465 136 G N -0.398 108.384 108.800 -0.029 0.000 2.136 136 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 136 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 136 G C -0.116 174.775 174.900 -0.014 0.000 0.989 136 G CA -0.078 45.021 45.100 -0.003 0.000 0.682 136 G HN 0.393 nan 8.290 nan 0.000 0.522 137 C N -0.474 118.712 119.300 -0.189 0.000 2.529 137 C HA 0.854 5.314 4.460 -0.001 0.000 0.329 137 C C -0.053 174.614 174.990 -0.539 0.000 1.194 137 C CA -0.957 57.923 59.018 -0.230 0.000 1.779 137 C CB 1.017 28.729 27.740 -0.047 0.000 2.322 137 C HN 0.313 nan 8.230 nan 0.000 0.500 138 F N 1.149 121.022 119.950 -0.128 0.000 2.482 138 F HA 0.476 5.003 4.527 -0.001 0.000 0.331 138 F C 0.285 175.865 175.800 -0.368 0.000 1.115 138 F CA -0.431 57.412 58.000 -0.262 0.000 0.955 138 F CB 1.060 39.839 39.000 -0.368 0.000 1.136 138 F HN 0.543 nan 8.300 nan 0.000 0.452 139 E N 3.341 123.448 120.200 -0.155 0.000 2.166 139 E HA 0.366 4.715 4.350 -0.001 0.000 0.275 139 E C -1.284 175.170 176.600 -0.243 0.000 0.941 139 E CA -0.665 55.599 56.400 -0.226 0.000 0.784 139 E CB 1.019 30.623 29.700 -0.158 0.000 1.115 139 E HN 0.474 nan 8.360 nan 0.000 0.399 140 F N 3.230 123.121 119.950 -0.098 0.000 2.495 140 F HA 0.066 4.593 4.527 -0.000 0.000 0.365 140 F C 0.903 176.663 175.800 -0.066 0.000 1.090 140 F CA -0.253 57.683 58.000 -0.107 0.000 1.235 140 F CB 0.496 39.306 39.000 -0.315 0.000 1.119 140 F HN 0.699 nan 8.300 nan 0.000 0.562 141 Y N 1.135 121.608 120.300 0.288 0.000 2.421 141 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 141 Y C 1.546 177.583 175.900 0.228 0.000 1.136 141 Y CA 0.722 58.954 58.100 0.221 0.000 1.255 141 Y CB -0.216 38.375 38.460 0.218 0.000 0.991 141 Y HN 0.493 nan 8.280 nan 0.000 0.552 142 H N -1.392 117.826 119.070 0.247 0.000 2.713 142 H HA 0.486 5.042 4.556 -0.001 0.000 0.340 142 H C -0.633 174.705 175.328 0.017 0.000 1.271 142 H CA -1.246 54.857 56.048 0.093 0.000 1.306 142 H CB 0.685 30.463 29.762 0.027 0.000 1.839 142 H HN -0.098 nan 8.280 nan 0.000 0.627 143 K N -0.125 120.225 120.400 -0.084 0.000 2.154 143 K HA 0.454 4.774 4.320 -0.001 0.000 0.264 143 K C -0.637 175.726 176.600 -0.394 0.000 1.008 143 K CA -0.403 55.778 56.287 -0.176 0.000 0.937 143 K CB 1.024 33.486 32.500 -0.063 0.000 1.002 143 K HN 0.574 nan 8.250 nan 0.000 0.469 144 c N 1.942 120.332 118.600 -0.349 0.000 3.086 144 c HA 0.445 5.014 4.570 -0.001 0.000 0.311 144 c C -1.480 172.476 174.090 -0.225 0.000 1.260 144 c CA -0.510 55.562 56.329 -0.428 0.000 1.426 144 c CB 1.036 43.054 42.510 -0.821 0.000 1.826 144 c HN 1.045 nan 8.230 nan 0.000 0.474 145 D N 2.981 123.258 120.400 -0.206 0.000 2.712 145 D HA 0.309 4.949 4.640 -0.001 0.000 0.252 145 D C 0.185 176.386 176.300 -0.164 0.000 1.123 145 D CA -0.363 53.550 54.000 -0.145 0.000 1.109 145 D CB 0.424 41.159 40.800 -0.109 0.000 1.313 145 D HN 0.494 nan 8.370 nan 0.000 0.629 146 N N 0.308 118.917 118.700 -0.152 0.000 2.080 146 N HA -0.118 4.621 4.740 -0.001 0.000 0.189 146 N C 1.487 176.914 175.510 -0.137 0.000 1.036 146 N CA 1.155 54.093 53.050 -0.186 0.000 0.846 146 N CB -0.300 38.102 38.487 -0.143 0.000 1.015 146 N HN 0.526 nan 8.380 nan 0.000 0.423 147 E N 0.256 120.401 120.200 -0.092 0.000 2.209 147 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 147 E C 2.006 178.567 176.600 -0.065 0.000 0.993 147 E CA 0.605 56.967 56.400 -0.063 0.000 0.819 147 E CB -0.152 29.522 29.700 -0.044 0.000 0.745 147 E HN 0.377 nan 8.360 nan 0.000 0.477 148 c N 0.320 118.861 118.600 -0.098 0.000 2.425 148 c HA -0.082 4.488 4.570 -0.001 0.000 0.277 148 c C 2.313 176.353 174.090 -0.084 0.000 1.280 148 c CA 0.695 56.954 56.329 -0.117 0.000 1.744 148 c CB -0.533 41.847 42.510 -0.216 0.000 1.989 148 c HN 0.380 nan 8.230 nan 0.000 0.491 149 M N 0.332 119.871 119.600 -0.101 0.000 2.556 149 M HA 0.053 4.533 4.480 -0.001 0.000 0.245 149 M C 1.903 178.160 176.300 -0.071 0.000 1.128 149 M CA 0.640 55.894 55.300 -0.076 0.000 1.069 149 M CB -0.228 32.306 32.600 -0.110 0.000 1.469 149 M HN 0.469 nan 8.290 nan 0.000 0.494 150 E N 0.304 120.474 120.200 -0.050 0.000 2.047 150 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 150 E C 2.114 178.713 176.600 -0.000 0.000 0.987 150 E CA 1.780 58.166 56.400 -0.024 0.000 0.799 150 E CB -0.090 29.602 29.700 -0.012 0.000 0.752 150 E HN 0.508 nan 8.360 nan 0.000 0.449 151 S N 0.563 116.278 115.700 0.025 0.000 2.423 151 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 151 S C 2.181 176.832 174.600 0.086 0.000 1.014 151 S CA 0.919 59.157 58.200 0.064 0.000 0.965 151 S CB -0.360 62.894 63.200 0.090 0.000 0.785 151 S HN 0.051 nan 8.310 nan 0.000 0.495 152 V N 2.468 122.419 119.914 0.062 0.000 2.295 152 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 152 V C 2.931 178.970 176.094 -0.091 0.000 1.049 152 V CA 2.251 64.555 62.300 0.006 0.000 1.024 152 V CB -0.874 30.931 31.823 -0.030 0.000 0.648 152 V HN 0.492 nan 8.190 nan 0.000 0.447 153 R N 0.336 120.742 120.500 -0.157 0.000 2.062 153 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 153 R C 2.286 178.601 176.300 0.025 0.000 1.136 153 R CA 1.581 57.605 56.100 -0.127 0.000 0.948 153 R CB -0.631 29.613 30.300 -0.093 0.000 0.845 153 R HN 0.459 nan 8.270 nan 0.000 0.430 154 N N -0.013 118.706 118.700 0.032 0.000 2.096 154 N HA -0.155 4.584 4.740 -0.001 0.000 0.195 154 N C 1.233 176.779 175.510 0.061 0.000 1.017 154 N CA 1.954 55.036 53.050 0.052 0.000 0.870 154 N CB -0.358 38.156 38.487 0.046 0.000 1.024 154 N HN 0.553 nan 8.380 nan 0.000 0.434 155 G N -1.948 106.890 108.800 0.065 0.000 2.130 155 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 155 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 155 G C 0.112 175.062 174.900 0.083 0.000 0.999 155 G CA 0.564 45.707 45.100 0.073 0.000 0.686 155 G HN 0.377 nan 8.290 nan 0.000 0.515 156 T N -0.298 114.311 114.554 0.092 0.000 3.308 156 T HA 0.350 4.700 4.350 -0.001 0.000 0.270 156 T C 0.118 174.887 174.700 0.115 0.000 0.992 156 T CA -0.375 61.774 62.100 0.081 0.000 0.931 156 T CB 0.311 69.207 68.868 0.048 0.000 1.142 156 T HN 0.504 nan 8.240 nan 0.000 0.525 157 Y N 2.469 122.802 120.300 0.055 0.000 2.465 157 Y HA 0.356 4.906 4.550 -0.001 0.000 0.331 157 Y C -0.190 175.779 175.900 0.115 0.000 1.102 157 Y CA -0.850 57.311 58.100 0.101 0.000 1.358 157 Y CB 0.409 38.935 38.460 0.110 0.000 1.213 157 Y HN 0.049 nan 8.280 nan 0.000 0.525 158 D N 5.419 125.483 120.400 -0.561 0.000 2.359 158 D HA 0.054 4.694 4.640 -0.001 0.000 0.230 158 D C 0.247 176.171 176.300 -0.627 0.000 1.118 158 D CA -0.102 53.632 54.000 -0.443 0.000 0.844 158 D CB 0.359 40.944 40.800 -0.359 0.000 1.059 158 D HN 0.664 nan 8.370 nan 0.000 0.493 159 Y N 6.288 126.402 120.300 -0.310 0.000 2.133 159 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 159 Y C -0.930 174.855 175.900 -0.192 0.000 1.134 159 Y CA 1.284 59.333 58.100 -0.084 0.000 1.133 159 Y CB -0.545 37.958 38.460 0.072 0.000 0.987 159 Y HN 0.411 nan 8.280 nan 0.000 0.502 160 P HA -0.125 nan 4.420 nan 0.000 0.239 160 P C 0.710 177.768 177.300 -0.403 0.000 1.184 160 P CA 1.389 64.341 63.100 -0.247 0.000 0.760 160 P CB -0.039 31.602 31.700 -0.098 0.000 0.884 161 Q N -0.709 118.707 119.800 -0.640 0.000 2.033 161 Q HA -0.087 4.253 4.340 -0.001 0.000 0.196 161 Q C 1.138 176.626 176.000 -0.854 0.000 0.970 161 Q CA 1.379 56.645 55.803 -0.895 0.000 0.828 161 Q CB -0.231 27.596 28.738 -1.517 0.000 0.895 161 Q HN 0.449 nan 8.270 nan 0.000 0.440 162 Y N -0.230 119.821 120.300 -0.414 0.000 2.607 162 Y HA 0.159 4.708 4.550 -0.001 0.000 0.266 162 Y C 2.093 177.752 175.900 -0.402 0.000 1.178 162 Y CA -0.045 57.770 58.100 -0.474 0.000 1.226 162 Y CB 0.112 38.021 38.460 -0.919 0.000 1.144 162 Y HN 0.104 nan 8.280 nan 0.000 0.528 163 S N 0.633 116.109 115.700 -0.373 0.000 2.343 163 S HA -0.252 4.218 4.470 -0.001 0.000 0.219 163 S C 1.811 176.270 174.600 -0.234 0.000 1.033 163 S CA 1.539 59.494 58.200 -0.410 0.000 1.014 163 S CB -0.457 62.417 63.200 -0.543 0.000 0.915 163 S HN 0.621 nan 8.310 nan 0.000 0.435 164 E N 2.250 122.341 120.200 -0.181 0.000 2.347 164 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 164 E C 1.428 177.985 176.600 -0.071 0.000 1.008 164 E CA 1.012 57.345 56.400 -0.113 0.000 0.852 164 E CB -0.424 29.220 29.700 -0.095 0.000 0.783 164 E HN 0.811 nan 8.360 nan 0.000 0.505 165 E N 1.121 121.285 120.200 -0.059 0.000 2.112 165 E HA 0.007 4.357 4.350 -0.001 0.000 0.190 165 E C 2.109 178.734 176.600 0.042 0.000 0.979 165 E CA 0.970 57.374 56.400 0.006 0.000 0.814 165 E CB -0.069 29.654 29.700 0.038 0.000 0.762 165 E HN 0.383 nan 8.360 nan 0.000 0.460 166 A N 1.780 124.602 122.820 0.002 0.000 1.854 166 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 166 A C 2.119 179.603 177.584 -0.167 0.000 1.192 166 A CA 1.035 53.058 52.037 -0.024 0.000 0.611 166 A CB -0.337 18.605 19.000 -0.097 0.000 0.832 166 A HN 0.015 nan 8.150 nan 0.000 0.442 167 R N -0.528 119.870 120.500 -0.169 0.000 2.096 167 R HA -0.139 4.201 4.340 -0.001 0.000 0.240 167 R C 2.038 178.293 176.300 -0.075 0.000 1.139 167 R CA 1.805 57.818 56.100 -0.145 0.000 0.952 167 R CB -0.569 29.667 30.300 -0.107 0.000 0.854 167 R HN 0.504 nan 8.270 nan 0.000 0.436 168 L N 0.121 121.322 121.223 -0.036 0.000 2.072 168 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 168 L C 2.361 179.251 176.870 0.032 0.000 1.079 168 L CA 1.019 55.858 54.840 -0.002 0.000 0.752 168 L CB -0.224 41.836 42.059 0.002 0.000 0.906 168 L HN -0.007 nan 8.230 nan 0.000 0.436 169 K N 0.391 120.829 120.400 0.062 0.000 2.360 169 K HA -0.186 4.133 4.320 -0.001 0.000 0.201 169 K C 2.128 178.847 176.600 0.199 0.000 1.046 169 K CA 1.161 57.530 56.287 0.137 0.000 0.945 169 K CB -0.105 32.517 32.500 0.203 0.000 0.750 169 K HN 0.080 nan 8.250 nan 0.000 0.464 170 R N 0.215 120.786 120.500 0.118 0.000 2.075 170 R HA -0.012 4.327 4.340 -0.001 0.000 0.226 170 R C 1.566 177.935 176.300 0.114 0.000 1.114 170 R CA 1.454 57.644 56.100 0.151 0.000 0.972 170 R CB 0.017 30.238 30.300 -0.132 0.000 0.869 170 R HN 0.259 nan 8.270 nan 0.000 0.437 171 E N -0.059 120.174 120.200 0.055 0.000 2.208 171 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 171 E C 1.653 178.285 176.600 0.053 0.000 0.988 171 E CA 0.898 57.325 56.400 0.045 0.000 0.828 171 E CB 0.162 29.875 29.700 0.023 0.000 0.763 171 E HN 0.296 nan 8.360 nan 0.000 0.478 172 E N 0.435 120.673 120.200 0.063 0.000 2.106 172 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 172 E C 1.735 178.371 176.600 0.061 0.000 0.984 172 E CA 0.737 57.172 56.400 0.057 0.000 0.806 172 E CB 0.081 29.818 29.700 0.061 0.000 0.750 172 E HN 0.207 nan 8.360 nan 0.000 0.458 173 I N -0.143 120.476 120.570 0.082 0.000 2.617 173 I HA -0.025 4.144 4.170 -0.001 0.000 0.256 173 I C 1.065 177.221 176.117 0.064 0.000 1.167 173 I CA 0.416 61.761 61.300 0.075 0.000 1.469 173 I CB -1.074 36.985 38.000 0.098 0.000 1.098 173 I HN -0.092 nan 8.210 nan 0.000 0.436 174 S N 1.557 117.298 115.700 0.068 0.000 2.443 174 S HA 0.451 4.921 4.470 -0.001 0.000 0.284 174 S C 0.683 175.307 174.600 0.040 0.000 1.206 174 S CA 0.625 58.857 58.200 0.055 0.000 1.074 174 S CB -0.896 62.336 63.200 0.054 0.000 0.963 174 S HN 0.698 nan 8.310 nan 0.000 0.501 175 S N 0.000 115.721 115.700 0.035 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 175 S CA 0.000 58.216 58.200 0.027 0.000 1.107 175 S CB 0.000 nan 63.200 nan 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517