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 2nz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 3.512 123.316 119.800 0.007 0.000 2.340 2 Q HA 0.747 5.086 4.340 -0.002 0.000 0.249 2 Q C -0.724 175.279 176.000 0.006 0.000 0.957 2 Q CA -0.288 55.518 55.803 0.005 0.000 0.882 2 Q CB 1.509 30.249 28.738 0.004 0.000 1.235 2 Q HN 0.667 nan 8.270 nan 0.000 0.439 3 A N 3.794 126.615 122.820 0.002 0.000 2.306 3 A HA 0.638 4.956 4.320 -0.002 0.000 0.314 3 A C -0.622 176.957 177.584 -0.008 0.000 1.164 3 A CA -0.881 51.157 52.037 0.002 0.000 0.822 3 A CB 0.596 19.598 19.000 0.003 0.000 1.130 3 A HN 0.785 nan 8.150 nan 0.000 0.496 4 I N 1.704 122.271 120.570 -0.005 0.000 2.466 4 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 4 I C -0.030 176.057 176.117 -0.050 0.000 1.026 4 I CA -0.429 60.856 61.300 -0.025 0.000 1.078 4 I CB 2.075 40.075 38.000 -0.000 0.000 1.249 4 I HN 0.683 nan 8.210 nan 0.000 0.429 5 K N 6.146 126.469 120.400 -0.129 0.000 2.240 5 K HA 0.494 4.813 4.320 -0.002 0.000 0.271 5 K C -1.375 175.059 176.600 -0.277 0.000 1.018 5 K CA -0.375 55.767 56.287 -0.241 0.000 0.874 5 K CB 1.517 33.785 32.500 -0.387 0.000 1.098 5 K HN 0.724 nan 8.250 nan 0.000 0.458 6 C N 5.258 124.430 119.300 -0.212 0.000 2.340 6 C HA 0.588 5.047 4.460 -0.002 0.000 0.323 6 C C -0.865 174.020 174.990 -0.174 0.000 1.260 6 C CA -0.460 58.446 59.018 -0.187 0.000 1.464 6 C CB 0.352 28.081 27.740 -0.017 0.000 2.156 6 C HN 0.601 nan 8.230 nan 0.000 0.476 7 V N 6.987 126.719 119.914 -0.303 0.000 2.417 7 V HA 0.456 4.575 4.120 -0.002 0.000 0.291 7 V C -0.099 176.004 176.094 0.014 0.000 1.024 7 V CA -0.415 61.817 62.300 -0.114 0.000 0.861 7 V CB 1.737 33.458 31.823 -0.170 0.000 0.985 7 V HN 0.729 nan 8.190 nan 0.000 0.436 8 V N 6.220 126.188 119.914 0.090 0.000 2.383 8 V HA 0.567 4.686 4.120 -0.002 0.000 0.275 8 V C 0.048 176.149 176.094 0.012 0.000 1.036 8 V CA -0.330 61.987 62.300 0.030 0.000 0.889 8 V CB 1.442 33.260 31.823 -0.007 0.000 0.985 8 V HN 0.752 nan 8.190 nan 0.000 0.459 9 V N 2.334 122.200 119.914 -0.079 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.002 0.000 0.314 9 V C 0.005 175.699 176.094 -0.666 0.000 1.117 9 V CA 0.041 62.146 62.300 -0.326 0.000 1.014 9 V CB 1.710 33.404 31.823 -0.216 0.000 1.057 9 V HN 1.460 nan 8.190 nan 0.000 0.438 10 G N 1.093 109.091 108.800 -1.337 0.000 2.353 10 G HA2 0.287 4.246 3.960 -0.002 0.000 0.308 10 G HA3 0.287 4.246 3.960 -0.002 0.000 0.308 10 G C -1.628 172.930 174.900 -0.570 0.000 1.418 10 G CA -0.559 43.833 45.100 -1.180 0.000 0.966 10 G HN 0.962 nan 8.290 nan 0.000 0.638 11 D N -0.389 120.025 120.400 0.023 0.000 2.390 11 D HA 0.376 5.015 4.640 -0.002 0.000 0.236 11 D C 1.831 178.198 176.300 0.112 0.000 1.189 11 D CA 0.932 55.092 54.000 0.265 0.000 0.887 11 D CB 0.800 41.777 40.800 0.296 0.000 1.198 11 D HN 0.747 nan 8.370 nan 0.000 0.444 12 G N 0.729 109.608 108.800 0.133 0.000 2.450 12 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.220 12 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.220 12 G C 1.264 176.201 174.900 0.062 0.000 1.130 12 G CA 0.968 46.118 45.100 0.084 0.000 0.760 12 G HN 0.519 nan 8.290 nan 0.000 0.557 13 A N -0.121 122.744 122.820 0.075 0.000 2.167 13 A HA 0.337 4.656 4.320 -0.002 0.000 0.214 13 A C 2.334 179.944 177.584 0.045 0.000 1.151 13 A CA 0.931 53.006 52.037 0.062 0.000 0.735 13 A CB -0.066 18.981 19.000 0.078 0.000 0.802 13 A HN 0.213 nan 8.150 nan 0.000 0.467 14 V N -0.558 119.376 119.914 0.033 0.000 2.667 14 V HA 0.059 4.178 4.120 -0.002 0.000 0.252 14 V C 1.813 177.886 176.094 -0.035 0.000 1.065 14 V CA 1.330 63.630 62.300 -0.001 0.000 1.083 14 V CB -1.179 30.631 31.823 -0.022 0.000 0.692 14 V HN 1.082 nan 8.190 nan 0.000 0.468 15 G N 0.446 109.231 108.800 -0.026 0.000 2.248 15 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.263 15 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.263 15 G C 0.660 175.512 174.900 -0.079 0.000 1.082 15 G CA 0.617 45.694 45.100 -0.038 0.000 0.863 15 G HN 0.443 nan 8.290 nan 0.000 0.495 16 K N -0.757 119.594 120.400 -0.082 0.000 2.044 16 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 16 K C 2.642 179.152 176.600 -0.149 0.000 1.049 16 K CA 2.035 58.255 56.287 -0.112 0.000 0.927 16 K CB -0.296 32.150 32.500 -0.090 0.000 0.713 16 K HN 0.419 nan 8.250 nan 0.000 0.443 17 T N 0.962 115.453 114.554 -0.105 0.000 2.746 17 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 17 T C 2.216 176.813 174.700 -0.172 0.000 1.039 17 T CA 1.240 63.270 62.100 -0.117 0.000 1.142 17 T CB -0.487 68.379 68.868 -0.003 0.000 0.866 17 T HN 0.298 nan 8.240 nan 0.000 0.444 18 C N 0.973 120.197 119.300 -0.127 0.000 2.413 18 C HA -0.013 4.445 4.460 -0.002 0.000 0.276 18 C C 2.651 177.388 174.990 -0.421 0.000 1.236 18 C CA 0.325 59.228 59.018 -0.191 0.000 1.735 18 C CB -1.413 26.303 27.740 -0.040 0.000 2.031 18 C HN 0.503 nan 8.230 nan 0.000 0.474 19 L N 0.526 121.574 121.223 -0.291 0.000 1.990 19 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 19 L C 2.360 179.061 176.870 -0.282 0.000 1.072 19 L CA 1.948 56.637 54.840 -0.251 0.000 0.755 19 L CB -0.542 41.424 42.059 -0.155 0.000 0.889 19 L HN 0.313 nan 8.230 nan 0.000 0.432 20 L N -1.113 119.867 121.223 -0.406 0.000 2.056 20 L HA -0.225 4.114 4.340 -0.002 0.000 0.207 20 L C 2.478 179.003 176.870 -0.576 0.000 1.078 20 L CA 1.466 55.887 54.840 -0.697 0.000 0.749 20 L CB -0.482 40.705 42.059 -1.454 0.000 0.901 20 L HN 0.283 nan 8.230 nan 0.000 0.433 21 I N -1.062 119.263 120.570 -0.408 0.000 2.226 21 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 21 I C 2.840 178.791 176.117 -0.277 0.000 1.100 21 I CA 1.352 62.570 61.300 -0.137 0.000 1.374 21 I CB -0.303 37.710 38.000 0.022 0.000 1.057 21 I HN 0.214 nan 8.210 nan 0.000 0.413 22 S N 0.074 115.377 115.700 -0.662 0.000 2.368 22 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 22 S C 2.183 176.639 174.600 -0.240 0.000 1.030 22 S CA 1.353 59.138 58.200 -0.693 0.000 0.999 22 S CB -0.415 62.173 63.200 -1.021 0.000 0.844 22 S HN 0.488 nan 8.310 nan 0.000 0.459 23 Y N 2.493 122.579 120.300 -0.358 0.000 2.181 23 Y HA -0.090 4.459 4.550 -0.002 0.000 0.288 23 Y C 2.620 178.329 175.900 -0.318 0.000 1.146 23 Y CA 2.176 60.074 58.100 -0.337 0.000 1.164 23 Y CB -0.878 37.246 38.460 -0.560 0.000 0.982 23 Y HN 0.472 nan 8.280 nan 0.000 0.515 24 T N -3.392 110.902 114.554 -0.433 0.000 3.100 24 T HA 0.156 4.505 4.350 -0.002 0.000 0.253 24 T C 0.678 175.247 174.700 -0.219 0.000 1.118 24 T CA 0.544 62.349 62.100 -0.491 0.000 1.058 24 T CB -0.243 68.273 68.868 -0.585 0.000 0.953 24 T HN 0.147 nan 8.240 nan 0.000 0.515 25 T N 2.101 116.576 114.554 -0.132 0.000 2.893 25 T HA 0.392 4.741 4.350 -0.002 0.000 0.291 25 T C -0.722 173.981 174.700 0.005 0.000 1.028 25 T CA -0.816 61.274 62.100 -0.016 0.000 0.995 25 T CB 1.284 70.192 68.868 0.066 0.000 1.051 25 T HN 0.215 nan 8.240 nan 0.000 0.470 26 N N 1.571 120.284 118.700 0.022 0.000 2.530 26 N HA 0.401 5.140 4.740 -0.002 0.000 0.277 26 N C 0.401 175.949 175.510 0.063 0.000 1.168 26 N CA 0.214 53.281 53.050 0.029 0.000 0.979 26 N CB 1.073 39.569 38.487 0.015 0.000 1.141 26 N HN 0.977 nan 8.380 nan 0.000 0.459 27 A N 1.421 124.278 122.820 0.063 0.000 2.687 27 A HA -0.252 4.067 4.320 -0.002 0.000 0.299 27 A C 0.966 178.597 177.584 0.079 0.000 1.497 27 A CA 0.771 52.841 52.037 0.056 0.000 0.751 27 A CB -2.387 16.628 19.000 0.025 0.000 1.048 27 A HN 0.856 nan 8.150 nan 0.000 0.464 28 F N 1.317 121.263 119.950 -0.007 0.000 2.037 28 F HA -0.110 4.416 4.527 -0.002 0.000 0.296 28 F C -1.144 174.655 175.800 -0.002 0.000 1.132 28 F CA 2.170 60.166 58.000 -0.006 0.000 1.211 28 F CB -0.855 38.138 39.000 -0.011 0.000 0.951 28 F HN 0.383 nan 8.300 nan 0.000 0.503 29 P HA 0.171 nan 4.420 nan 0.000 0.266 29 P C -0.235 176.812 177.300 -0.421 0.000 1.419 29 P CA 0.289 62.813 63.100 -0.960 0.000 1.112 29 P CB 0.408 31.769 31.700 -0.566 0.000 1.438 30 G N 1.686 110.282 108.800 -0.340 0.000 2.537 30 G HA2 0.076 4.035 3.960 -0.002 0.000 0.297 30 G HA3 0.076 4.035 3.960 -0.002 0.000 0.297 30 G C 0.717 175.559 174.900 -0.097 0.000 1.310 30 G CA -0.455 44.563 45.100 -0.137 0.000 1.027 30 G HN 0.391 nan 8.290 nan 0.000 0.505 31 E N -1.767 118.424 120.200 -0.016 0.000 2.204 31 E HA -0.125 4.223 4.350 -0.002 0.000 0.195 31 E C -0.477 176.181 176.600 0.097 0.000 0.990 31 E CA 0.724 57.139 56.400 0.025 0.000 0.821 31 E CB -0.020 29.704 29.700 0.039 0.000 0.750 31 E HN 0.352 nan 8.360 nan 0.000 0.477 32 Y N -0.001 120.274 120.300 -0.042 0.000 2.354 32 Y HA 0.348 4.897 4.550 -0.002 0.000 0.330 32 Y C -1.190 174.710 175.900 -0.001 0.000 1.011 32 Y CA -1.023 57.068 58.100 -0.015 0.000 1.099 32 Y CB 0.948 39.409 38.460 0.002 0.000 1.179 32 Y HN -0.189 nan 8.280 nan 0.000 0.442 33 I N 8.951 129.221 120.570 -0.499 0.000 2.312 33 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 33 I C -2.127 173.570 176.117 -0.699 0.000 1.031 33 I CA -1.878 59.193 61.300 -0.381 0.000 1.293 33 I CB 0.691 38.609 38.000 -0.136 0.000 1.403 33 I HN 0.501 nan 8.210 nan 0.000 0.484 34 P HA 0.074 nan 4.420 nan 0.000 0.269 34 P C 0.600 177.859 177.300 -0.068 0.000 1.209 34 P CA -0.021 62.981 63.100 -0.163 0.000 0.776 34 P CB 0.687 32.439 31.700 0.087 0.000 0.876 35 T N 0.139 114.705 114.554 0.019 0.000 2.978 35 T HA 0.026 4.375 4.350 -0.002 0.000 0.262 35 T C 0.764 175.519 174.700 0.091 0.000 1.063 35 T CA 0.549 62.682 62.100 0.055 0.000 1.140 35 T CB 0.005 68.925 68.868 0.086 0.000 0.886 35 T HN 0.368 nan 8.240 nan 0.000 0.470 36 V N 0.795 120.775 119.914 0.109 0.000 2.398 36 V HA 0.698 4.817 4.120 -0.002 0.000 0.286 36 V C -1.281 174.910 176.094 0.161 0.000 1.026 36 V CA -1.269 61.101 62.300 0.117 0.000 0.868 36 V CB 1.030 32.898 31.823 0.075 0.000 0.982 36 V HN 0.252 nan 8.190 nan 0.000 0.443 37 F N 5.718 125.681 119.950 0.022 0.000 2.375 37 F HA 0.570 5.096 4.527 -0.002 0.000 0.361 37 F C 0.160 175.970 175.800 0.018 0.000 1.117 37 F CA -0.559 57.453 58.000 0.021 0.000 1.037 37 F CB 0.896 39.904 39.000 0.013 0.000 1.192 37 F HN 0.626 nan 8.300 nan 0.000 0.452 38 D N 4.146 124.316 120.400 -0.383 0.000 2.339 38 D HA 0.050 4.689 4.640 -0.002 0.000 0.245 38 D C -0.214 175.831 176.300 -0.426 0.000 1.115 38 D CA -0.001 53.816 54.000 -0.305 0.000 0.917 38 D CB 0.695 41.358 40.800 -0.228 0.000 1.192 38 D HN 0.464 nan 8.370 nan 0.000 0.428 39 N N 1.177 119.720 118.700 -0.261 0.000 2.292 39 N HA -0.126 4.613 4.740 -0.002 0.000 0.258 39 N C -0.545 174.928 175.510 -0.062 0.000 1.261 39 N CA 0.634 53.579 53.050 -0.175 0.000 0.845 39 N CB -0.054 38.172 38.487 -0.436 0.000 1.064 39 N HN 0.388 nan 8.380 nan 0.000 0.471 40 Y N 0.578 120.877 120.300 -0.001 0.000 2.429 40 Y HA 0.480 5.028 4.550 -0.002 0.000 0.342 40 Y C -0.411 175.558 175.900 0.115 0.000 1.004 40 Y CA -0.722 57.374 58.100 -0.006 0.000 1.075 40 Y CB 1.545 40.065 38.460 0.100 0.000 1.214 40 Y HN 0.422 nan 8.280 nan 0.000 0.455 41 S N 4.232 119.621 115.700 -0.519 0.000 2.614 41 S HA 0.909 5.378 4.470 -0.002 0.000 0.275 41 S C -1.693 172.575 174.600 -0.553 0.000 1.161 41 S CA 0.071 58.073 58.200 -0.330 0.000 0.969 41 S CB 0.614 63.741 63.200 -0.122 0.000 1.059 41 S HN 1.258 nan 8.310 nan 0.000 0.482 42 A N 3.890 126.520 122.820 -0.316 0.000 2.605 42 A HA 0.681 5.000 4.320 -0.002 0.000 0.294 42 A C -1.502 176.062 177.584 -0.033 0.000 1.062 42 A CA -0.954 50.960 52.037 -0.204 0.000 0.682 42 A CB 1.039 19.909 19.000 -0.218 0.000 1.278 42 A HN 0.689 nan 8.150 nan 0.000 0.410 43 N N 0.477 119.164 118.700 -0.021 0.000 2.470 43 N HA 0.452 5.191 4.740 -0.002 0.000 0.268 43 N C -0.557 174.975 175.510 0.038 0.000 1.136 43 N CA 0.121 53.178 53.050 0.012 0.000 0.961 43 N CB 1.330 39.817 38.487 0.001 0.000 1.067 43 N HN 0.413 nan 8.380 nan 0.000 0.468 44 V N 2.460 122.411 119.914 0.061 0.000 2.715 44 V HA 0.428 4.547 4.120 -0.002 0.000 0.310 44 V C 0.187 176.319 176.094 0.063 0.000 1.054 44 V CA -0.919 61.428 62.300 0.078 0.000 0.928 44 V CB 2.255 34.160 31.823 0.136 0.000 1.007 44 V HN 0.587 nan 8.190 nan 0.000 0.437 45 M N 4.283 123.917 119.600 0.057 0.000 2.129 45 M HA 0.664 5.143 4.480 -0.002 0.000 0.348 45 M C -1.845 174.488 176.300 0.056 0.000 1.116 45 M CA -0.320 55.008 55.300 0.047 0.000 1.022 45 M CB 1.215 33.836 32.600 0.034 0.000 1.599 45 M HN 0.488 nan 8.290 nan 0.000 0.449 46 V N 5.212 125.156 119.914 0.050 0.000 2.483 46 V HA 0.312 4.431 4.120 -0.002 0.000 0.297 46 V C -0.620 175.495 176.094 0.035 0.000 1.027 46 V CA -0.555 61.774 62.300 0.049 0.000 0.855 46 V CB 1.673 33.530 31.823 0.056 0.000 0.995 46 V HN 0.995 nan 8.190 nan 0.000 0.424 47 D N 3.927 124.346 120.400 0.031 0.000 2.689 47 D HA -0.184 4.455 4.640 -0.002 0.000 0.237 47 D C 1.302 177.614 176.300 0.021 0.000 1.148 47 D CA 1.619 55.633 54.000 0.024 0.000 0.656 47 D CB -1.102 39.711 40.800 0.021 0.000 1.050 47 D HN 1.505 nan 8.370 nan 0.000 0.426 48 G N -0.319 108.494 108.800 0.022 0.000 2.203 48 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.263 48 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.263 48 G C 0.155 175.066 174.900 0.018 0.000 1.012 48 G CA 0.833 45.944 45.100 0.018 0.000 0.749 48 G HN 0.517 nan 8.290 nan 0.000 0.512 49 K N 0.922 121.335 120.400 0.021 0.000 2.502 49 K HA 0.435 4.754 4.320 -0.002 0.000 0.254 49 K C -2.532 174.083 176.600 0.024 0.000 0.947 49 K CA -1.985 54.314 56.287 0.020 0.000 0.834 49 K CB 2.870 35.382 32.500 0.020 0.000 1.112 49 K HN 0.029 nan 8.250 nan 0.000 0.427 50 P HA 0.079 nan 4.420 nan 0.000 0.275 50 P C -0.724 176.591 177.300 0.025 0.000 1.227 50 P CA -0.443 62.671 63.100 0.023 0.000 0.781 50 P CB 1.043 32.753 31.700 0.016 0.000 0.906 51 V N -0.237 119.696 119.914 0.033 0.000 2.971 51 V HA 0.515 4.634 4.120 -0.002 0.000 0.309 51 V C -0.446 175.669 176.094 0.036 0.000 1.130 51 V CA -1.038 61.281 62.300 0.033 0.000 0.964 51 V CB 2.197 34.044 31.823 0.040 0.000 1.029 51 V HN 0.514 nan 8.190 nan 0.000 0.427 52 N N 2.850 121.566 118.700 0.027 0.000 2.415 52 N HA 0.268 5.007 4.740 -0.002 0.000 0.246 52 N C -1.025 174.513 175.510 0.046 0.000 1.078 52 N CA -0.300 52.766 53.050 0.025 0.000 0.942 52 N CB 1.272 39.764 38.487 0.009 0.000 1.140 52 N HN 0.826 nan 8.380 nan 0.000 0.501 53 L N 3.811 125.081 121.223 0.079 0.000 2.265 53 L HA 0.515 4.854 4.340 -0.002 0.000 0.288 53 L C 0.288 177.255 176.870 0.162 0.000 1.058 53 L CA -0.295 54.623 54.840 0.129 0.000 0.809 53 L CB 0.924 43.100 42.059 0.195 0.000 1.179 53 L HN 0.461 nan 8.230 nan 0.000 0.429 54 G N 6.396 115.283 108.800 0.145 0.000 2.335 54 G HA2 0.600 4.559 3.960 -0.002 0.000 0.316 54 G HA3 0.600 4.559 3.960 -0.002 0.000 0.316 54 G C -1.258 173.809 174.900 0.277 0.000 1.129 54 G CA -0.546 44.681 45.100 0.212 0.000 0.899 54 G HN 0.587 nan 8.290 nan 0.000 0.448 55 L N 1.803 123.319 121.223 0.488 0.000 2.356 55 L HA 0.534 4.873 4.340 -0.002 0.000 0.277 55 L C -1.237 176.089 176.870 0.761 0.000 0.996 55 L CA -0.858 54.289 54.840 0.511 0.000 0.822 55 L CB 2.211 44.553 42.059 0.470 0.000 1.256 55 L HN 0.413 nan 8.230 nan 0.000 0.413 56 W N 1.801 123.237 121.300 0.226 0.000 2.600 56 W HA 0.373 5.032 4.660 -0.002 0.000 0.325 56 W C -0.008 176.624 176.519 0.188 0.000 1.034 56 W CA -0.921 56.556 57.345 0.219 0.000 1.226 56 W CB 1.412 30.957 29.460 0.141 0.000 1.379 56 W HN 0.313 nan 8.180 nan 0.000 0.466 57 D N 0.538 121.188 120.400 0.417 0.000 2.354 57 D HA 0.330 4.969 4.640 -0.002 0.000 0.247 57 D C 0.957 177.397 176.300 0.232 0.000 1.138 57 D CA 0.188 54.337 54.000 0.248 0.000 0.958 57 D CB 1.469 42.421 40.800 0.252 0.000 1.144 57 D HN 0.381 nan 8.370 nan 0.000 0.458 58 T N -1.443 113.210 114.554 0.165 0.000 3.144 58 T HA 0.468 4.817 4.350 -0.002 0.000 0.290 58 T C 0.580 175.361 174.700 0.135 0.000 0.966 58 T CA -0.096 62.108 62.100 0.173 0.000 0.907 58 T CB -0.027 68.957 68.868 0.194 0.000 1.152 58 T HN 0.448 nan 8.240 nan 0.000 0.532 59 A N 0.776 123.659 122.820 0.105 0.000 2.584 59 A HA 0.502 4.821 4.320 -0.002 0.000 0.239 59 A C 1.749 179.406 177.584 0.121 0.000 1.043 59 A CA 0.753 52.847 52.037 0.095 0.000 0.756 59 A CB -1.061 17.985 19.000 0.076 0.000 0.963 59 A HN 1.657 nan 8.150 nan 0.000 0.511 60 G N 1.413 110.293 108.800 0.134 0.000 2.232 60 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.226 60 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.226 60 G C 0.660 175.709 174.900 0.249 0.000 0.996 60 G CA 0.607 45.808 45.100 0.169 0.000 0.626 60 G HN 0.789 nan 8.290 nan 0.000 0.509 61 Q N -0.008 119.935 119.800 0.239 0.000 2.319 61 Q HA 0.291 4.630 4.340 -0.002 0.000 0.202 61 Q C 1.762 177.907 176.000 0.241 0.000 0.896 61 Q CA 0.483 56.477 55.803 0.318 0.000 0.942 61 Q CB 0.205 29.098 28.738 0.258 0.000 1.083 61 Q HN 0.582 nan 8.270 nan 0.000 0.510 62 E N 0.910 121.217 120.200 0.178 0.000 2.267 62 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 62 E C 0.586 177.182 176.600 -0.007 0.000 0.998 62 E CA 1.030 57.558 56.400 0.213 0.000 0.830 62 E CB 0.135 29.964 29.700 0.214 0.000 0.751 62 E HN 0.245 nan 8.360 nan 0.000 0.491 63 D N -1.326 118.873 120.400 -0.335 0.000 2.363 63 D HA 0.032 4.671 4.640 -0.002 0.000 0.214 63 D C -0.632 175.263 176.300 -0.675 0.000 1.093 63 D CA 0.143 53.796 54.000 -0.579 0.000 0.837 63 D CB 0.281 40.621 40.800 -0.767 0.000 0.948 63 D HN 0.264 nan 8.370 nan 0.000 0.507 64 Y N 1.122 121.460 120.300 0.062 0.000 2.749 64 Y HA 0.140 4.689 4.550 -0.002 0.000 0.343 64 Y C 0.973 176.893 175.900 0.034 0.000 1.015 64 Y CA -1.029 57.095 58.100 0.041 0.000 1.270 64 Y CB 0.809 39.293 38.460 0.040 0.000 1.097 64 Y HN -0.205 nan 8.280 nan 0.000 0.571 65 D N 0.086 120.549 120.400 0.105 0.000 2.310 65 D HA -0.119 4.520 4.640 -0.002 0.000 0.212 65 D C 1.395 177.734 176.300 0.065 0.000 0.965 65 D CA 0.863 54.900 54.000 0.062 0.000 0.879 65 D CB 0.328 41.134 40.800 0.010 0.000 0.921 65 D HN 0.262 nan 8.370 nan 0.000 0.510 66 R N -0.162 120.382 120.500 0.074 0.000 2.265 66 R HA 0.309 4.648 4.340 -0.002 0.000 0.194 66 R C 2.299 178.603 176.300 0.008 0.000 0.931 66 R CA -0.039 56.087 56.100 0.043 0.000 1.032 66 R CB -0.329 30.002 30.300 0.051 0.000 0.980 66 R HN 0.308 nan 8.270 nan 0.000 0.497 67 L N -0.068 121.181 121.223 0.043 0.000 2.127 67 L HA 0.060 4.399 4.340 -0.002 0.000 0.203 67 L C 2.373 179.225 176.870 -0.031 0.000 1.080 67 L CA 0.857 55.709 54.840 0.021 0.000 0.768 67 L CB -0.359 41.737 42.059 0.062 0.000 0.924 67 L HN 0.048 nan 8.230 nan 0.000 0.444 68 R N 0.437 120.923 120.500 -0.024 0.000 2.096 68 R HA -0.181 4.158 4.340 -0.002 0.000 0.240 68 R C -0.437 175.480 176.300 -0.639 0.000 1.139 68 R CA 1.792 57.809 56.100 -0.138 0.000 0.952 68 R CB -1.547 28.776 30.300 0.037 0.000 0.854 68 R HN 0.327 nan 8.270 nan 0.000 0.436 69 P HA -0.083 nan 4.420 nan 0.000 0.230 69 P C 0.817 177.805 177.300 -0.521 0.000 1.158 69 P CA 0.976 63.408 63.100 -1.112 0.000 0.769 69 P CB -0.048 31.080 31.700 -0.953 0.000 0.807 70 L N -1.373 119.690 121.223 -0.268 0.000 2.191 70 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 70 L C 1.966 178.861 176.870 0.043 0.000 1.103 70 L CA 1.328 56.127 54.840 -0.069 0.000 0.769 70 L CB -0.868 41.181 42.059 -0.017 0.000 0.908 70 L HN -0.000 nan 8.230 nan 0.000 0.438 71 S N -1.799 113.922 115.700 0.035 0.000 2.528 71 S HA 0.015 4.484 4.470 -0.002 0.000 0.219 71 S C 1.696 176.477 174.600 0.302 0.000 0.985 71 S CA 0.180 58.571 58.200 0.319 0.000 0.914 71 S CB -0.020 63.442 63.200 0.436 0.000 0.776 71 S HN 0.428 nan 8.310 nan 0.000 0.526 72 Y N 1.461 121.834 120.300 0.123 0.000 2.286 72 Y HA 0.065 4.613 4.550 -0.002 0.000 0.293 72 Y C -1.544 174.390 175.900 0.058 0.000 1.124 72 Y CA -0.951 57.242 58.100 0.155 0.000 1.178 72 Y CB -1.421 37.182 38.460 0.238 0.000 1.010 72 Y HN 0.148 nan 8.280 nan 0.000 0.536 73 P HA -0.074 nan 4.420 nan 0.000 0.265 73 P C -0.348 176.952 177.300 0.001 0.000 1.187 73 P CA 1.222 64.381 63.100 0.099 0.000 0.766 73 P CB 0.327 32.076 31.700 0.082 0.000 0.820 74 Q N -1.942 117.852 119.800 -0.009 0.000 2.416 74 Q HA -0.167 4.172 4.340 -0.002 0.000 0.235 74 Q C -0.366 175.543 176.000 -0.153 0.000 0.773 74 Q CA 0.921 56.685 55.803 -0.066 0.000 1.286 74 Q CB -2.618 26.080 28.738 -0.068 0.000 1.556 74 Q HN 0.508 nan 8.270 nan 0.000 0.650 75 T N 1.093 115.535 114.554 -0.187 0.000 2.870 75 T HA 0.047 4.395 4.350 -0.002 0.000 0.300 75 T C 0.895 175.438 174.700 -0.262 0.000 0.989 75 T CA -0.062 61.818 62.100 -0.366 0.000 1.139 75 T CB 0.650 69.111 68.868 -0.678 0.000 0.920 75 T HN 0.086 nan 8.240 nan 0.000 0.537 76 D N 1.189 121.431 120.400 -0.263 0.000 2.301 76 D HA 0.147 4.786 4.640 -0.002 0.000 0.206 76 D C 0.432 176.651 176.300 -0.135 0.000 0.979 76 D CA 0.591 54.501 54.000 -0.150 0.000 0.874 76 D CB 0.667 41.399 40.800 -0.113 0.000 0.968 76 D HN 0.296 nan 8.370 nan 0.000 0.510 77 V N 0.431 120.202 119.914 -0.239 0.000 2.950 77 V HA 0.323 4.442 4.120 -0.002 0.000 0.295 77 V C -1.922 173.989 176.094 -0.305 0.000 1.297 77 V CA -0.779 61.429 62.300 -0.154 0.000 0.962 77 V CB 1.844 33.618 31.823 -0.082 0.000 1.081 77 V HN -0.195 nan 8.190 nan 0.000 0.432 78 F N 5.682 125.584 119.950 -0.080 0.000 2.450 78 F HA 0.641 5.167 4.527 -0.001 0.000 0.332 78 F C 0.220 175.963 175.800 -0.095 0.000 1.093 78 F CA -0.689 57.254 58.000 -0.095 0.000 1.003 78 F CB 1.816 40.749 39.000 -0.111 0.000 1.151 78 F HN 0.269 nan 8.300 nan 0.000 0.474 79 L N 5.192 126.445 121.223 0.051 0.000 2.255 79 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 79 L C -0.458 176.413 176.870 0.001 0.000 1.046 79 L CA -0.328 54.491 54.840 -0.034 0.000 0.816 79 L CB 0.565 42.525 42.059 -0.164 0.000 1.197 79 L HN 0.504 nan 8.230 nan 0.000 0.427 80 I N 2.865 123.450 120.570 0.024 0.000 2.312 80 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 80 I C -0.206 175.926 176.117 0.024 0.000 1.031 80 I CA -0.154 61.150 61.300 0.007 0.000 1.293 80 I CB 1.152 39.206 38.000 0.089 0.000 1.403 80 I HN 0.610 nan 8.210 nan 0.000 0.484 81 C N 6.758 126.023 119.300 -0.059 0.000 2.411 81 C HA 0.739 5.198 4.460 -0.002 0.000 0.330 81 C C -0.204 174.846 174.990 0.099 0.000 1.224 81 C CA -0.643 58.349 59.018 -0.043 0.000 1.770 81 C CB 0.792 28.447 27.740 -0.142 0.000 2.297 81 C HN 0.692 nan 8.230 nan 0.000 0.507 82 F N 0.285 120.262 119.950 0.043 0.000 2.613 82 F HA 0.731 5.257 4.527 -0.002 0.000 0.314 82 F C -0.292 175.561 175.800 0.089 0.000 1.075 82 F CA -0.742 57.322 58.000 0.106 0.000 0.945 82 F CB 1.063 40.204 39.000 0.235 0.000 1.310 82 F HN 0.432 nan 8.300 nan 0.000 0.467 83 S N 2.564 118.346 115.700 0.137 0.000 2.489 83 S HA 0.350 4.819 4.470 -0.002 0.000 0.277 83 S C 0.738 175.417 174.600 0.132 0.000 1.230 83 S CA -0.706 57.504 58.200 0.016 0.000 1.053 83 S CB 0.523 63.761 63.200 0.064 0.000 0.955 83 S HN 0.824 nan 8.310 nan 0.000 0.488 84 L N 4.427 125.631 121.223 -0.031 0.000 2.450 84 L HA -0.030 4.309 4.340 -0.002 0.000 0.224 84 L C 1.608 178.528 176.870 0.084 0.000 1.149 84 L CA 0.682 55.571 54.840 0.082 0.000 0.816 84 L CB -0.388 41.673 42.059 0.003 0.000 0.932 84 L HN 0.793 nan 8.230 nan 0.000 0.449 85 V N -5.913 114.043 119.914 0.070 0.000 3.214 85 V HA 0.242 4.361 4.120 -0.002 0.000 0.330 85 V C 0.552 176.694 176.094 0.079 0.000 1.403 85 V CA -0.249 62.085 62.300 0.058 0.000 1.143 85 V CB 0.466 32.311 31.823 0.036 0.000 1.098 85 V HN 0.173 nan 8.190 nan 0.000 0.463 86 S N 1.189 116.966 115.700 0.128 0.000 2.539 86 S HA 0.553 5.022 4.470 -0.002 0.000 0.235 86 S C -1.744 172.969 174.600 0.189 0.000 1.326 86 S CA -0.917 57.368 58.200 0.141 0.000 1.183 86 S CB 1.667 64.954 63.200 0.145 0.000 1.073 86 S HN 0.229 nan 8.310 nan 0.000 0.480 87 P HA -0.123 nan 4.420 nan 0.000 0.216 87 P C 1.514 178.925 177.300 0.185 0.000 1.150 87 P CA 1.494 64.689 63.100 0.159 0.000 0.843 87 P CB 0.146 31.902 31.700 0.093 0.000 0.787 88 A N 0.233 123.136 122.820 0.138 0.000 1.873 88 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 88 A C 2.458 180.135 177.584 0.155 0.000 1.193 88 A CA 2.842 54.950 52.037 0.118 0.000 0.629 88 A CB -1.752 17.305 19.000 0.095 0.000 0.826 88 A HN 0.364 nan 8.150 nan 0.000 0.447 89 S N -1.498 114.330 115.700 0.214 0.000 2.399 89 S HA -0.156 4.313 4.470 -0.002 0.000 0.231 89 S C 1.825 176.612 174.600 0.311 0.000 1.022 89 S CA 1.463 59.831 58.200 0.280 0.000 0.983 89 S CB -0.655 62.724 63.200 0.298 0.000 0.803 89 S HN 0.544 nan 8.310 nan 0.000 0.480 90 F N 2.803 122.802 119.950 0.081 0.000 2.113 90 F HA 0.087 4.613 4.527 -0.001 0.000 0.297 90 F C 2.414 178.114 175.800 -0.168 0.000 1.103 90 F CA 1.753 59.619 58.000 -0.223 0.000 1.248 90 F CB -0.664 38.127 39.000 -0.349 0.000 0.999 90 F HN 0.219 nan 8.300 nan 0.000 0.475 91 E N 0.662 120.795 120.200 -0.113 0.000 2.160 91 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 91 E C 1.825 178.338 176.600 -0.145 0.000 0.991 91 E CA 1.455 57.745 56.400 -0.183 0.000 0.810 91 E CB -0.550 29.122 29.700 -0.046 0.000 0.742 91 E HN 0.300 nan 8.360 nan 0.000 0.466 92 N N -0.480 118.204 118.700 -0.027 0.000 2.453 92 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 92 N C 1.561 177.113 175.510 0.071 0.000 1.041 92 N CA 0.668 53.717 53.050 -0.002 0.000 0.900 92 N CB 0.024 38.572 38.487 0.103 0.000 0.961 92 N HN 0.073 nan 8.380 nan 0.000 0.443 93 V N 1.966 121.932 119.914 0.088 0.000 2.255 93 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 93 V C 2.439 178.537 176.094 0.008 0.000 1.051 93 V CA 2.199 64.562 62.300 0.105 0.000 1.018 93 V CB -0.387 31.372 31.823 -0.107 0.000 0.641 93 V HN 0.464 nan 8.190 nan 0.000 0.445 94 R N 1.030 121.441 120.500 -0.148 0.000 2.127 94 R HA 0.149 4.488 4.340 -0.002 0.000 0.217 94 R C 2.032 178.299 176.300 -0.055 0.000 1.074 94 R CA 1.370 57.408 56.100 -0.103 0.000 0.991 94 R CB -0.521 29.657 30.300 -0.203 0.000 0.895 94 R HN 0.366 nan 8.270 nan 0.000 0.450 95 A N 0.503 123.260 122.820 -0.105 0.000 2.030 95 A HA 0.074 4.393 4.320 -0.002 0.000 0.215 95 A C 1.907 179.387 177.584 -0.173 0.000 1.164 95 A CA 0.940 52.905 52.037 -0.120 0.000 0.697 95 A CB 0.000 18.927 19.000 -0.122 0.000 0.827 95 A HN 0.373 nan 8.150 nan 0.000 0.457 96 K N -2.350 117.901 120.400 -0.248 0.000 2.509 96 K HA 0.079 4.398 4.320 -0.002 0.000 0.205 96 K C 1.605 177.937 176.600 -0.446 0.000 1.336 96 K CA 0.123 56.127 56.287 -0.473 0.000 0.912 96 K CB -0.178 31.839 32.500 -0.806 0.000 1.568 96 K HN 0.412 nan 8.250 nan 0.000 0.475 97 W N 0.400 121.707 121.300 0.012 0.000 2.408 97 W HA -0.097 4.562 4.660 -0.001 0.000 0.311 97 W C 2.176 178.684 176.519 -0.019 0.000 1.190 97 W CA 0.784 58.136 57.345 0.012 0.000 1.321 97 W CB -0.607 28.872 29.460 0.033 0.000 1.143 97 W HN 0.207 nan 8.180 nan 0.000 0.501 98 Y N 1.954 122.309 120.300 0.092 0.000 2.097 98 Y HA -0.191 4.358 4.550 -0.002 0.000 0.282 98 Y C -0.704 175.170 175.900 -0.043 0.000 1.152 98 Y CA 1.654 59.747 58.100 -0.012 0.000 1.136 98 Y CB -1.999 36.436 38.460 -0.041 0.000 0.975 98 Y HN -0.209 nan 8.280 nan 0.000 0.498 99 P HA -0.218 nan 4.420 nan 0.000 0.215 99 P C 1.412 178.571 177.300 -0.234 0.000 1.157 99 P CA 2.531 65.434 63.100 -0.327 0.000 0.874 99 P CB -0.149 31.445 31.700 -0.175 0.000 0.790 100 E N -0.433 119.701 120.200 -0.110 0.000 2.051 100 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 100 E C 1.854 178.521 176.600 0.111 0.000 0.991 100 E CA 1.257 57.697 56.400 0.067 0.000 0.799 100 E CB -0.475 29.312 29.700 0.145 0.000 0.748 100 E HN -0.092 nan 8.360 nan 0.000 0.449 101 V N 0.746 120.580 119.914 -0.133 0.000 2.295 101 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 101 V C 2.579 178.468 176.094 -0.342 0.000 1.049 101 V CA 2.108 64.119 62.300 -0.482 0.000 1.024 101 V CB -0.512 30.842 31.823 -0.782 0.000 0.648 101 V HN 0.200 nan 8.190 nan 0.000 0.447 102 R N -0.825 119.465 120.500 -0.351 0.000 2.115 102 R HA -0.135 4.204 4.340 -0.002 0.000 0.230 102 R C 2.396 178.588 176.300 -0.179 0.000 1.111 102 R CA 1.462 57.374 56.100 -0.313 0.000 0.976 102 R CB -0.684 29.263 30.300 -0.588 0.000 0.870 102 R HN 0.716 nan 8.270 nan 0.000 0.445 103 H N -0.888 118.026 119.070 -0.260 0.000 2.319 103 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 103 H C 1.185 176.361 175.328 -0.254 0.000 1.092 103 H CA 2.025 57.910 56.048 -0.271 0.000 1.302 103 H CB 0.139 29.692 29.762 -0.349 0.000 1.373 103 H HN 0.407 nan 8.280 nan 0.000 0.497 104 H N -1.099 117.932 119.070 -0.065 0.000 2.448 104 H HA 0.077 4.632 4.556 -0.001 0.000 0.292 104 H C 0.577 175.898 175.328 -0.012 0.000 1.035 104 H CA 0.726 56.757 56.048 -0.028 0.000 1.349 104 H CB 0.243 30.155 29.762 0.251 0.000 1.425 104 H HN 0.219 nan 8.280 nan 0.000 0.539 105 C N 2.305 121.640 119.300 0.058 0.000 3.188 105 C HA 0.215 4.674 4.460 -0.002 0.000 0.230 105 C C -1.333 173.654 174.990 -0.005 0.000 1.239 105 C CA -1.238 57.817 59.018 0.062 0.000 1.494 105 C CB 1.208 29.052 27.740 0.172 0.000 1.798 105 C HN 0.212 nan 8.230 nan 0.000 0.458 106 P HA -0.135 nan 4.420 nan 0.000 0.216 106 P C 1.014 178.317 177.300 0.003 0.000 1.153 106 P CA 1.675 64.757 63.100 -0.030 0.000 0.858 106 P CB 0.166 31.847 31.700 -0.031 0.000 0.789 107 N N -2.490 116.224 118.700 0.024 0.000 2.187 107 N HA 0.061 4.800 4.740 -0.002 0.000 0.212 107 N C -0.215 175.328 175.510 0.055 0.000 1.152 107 N CA 0.335 53.406 53.050 0.035 0.000 0.872 107 N CB 0.271 38.773 38.487 0.025 0.000 1.025 107 N HN 0.106 nan 8.380 nan 0.000 0.514 108 T N 3.787 118.393 114.554 0.086 0.000 2.794 108 T HA 0.213 4.562 4.350 -0.002 0.000 0.296 108 T C -2.307 172.476 174.700 0.139 0.000 0.949 108 T CA -1.020 61.157 62.100 0.129 0.000 1.101 108 T CB 1.495 70.516 68.868 0.254 0.000 0.905 108 T HN 0.079 nan 8.240 nan 0.000 0.516 109 P HA 0.206 nan 4.420 nan 0.000 0.266 109 P C -0.659 176.719 177.300 0.130 0.000 1.195 109 P CA -0.042 63.111 63.100 0.088 0.000 0.768 109 P CB 0.541 32.269 31.700 0.047 0.000 0.838 110 I N 3.406 124.042 120.570 0.109 0.000 2.433 110 I HA 0.314 4.483 4.170 -0.002 0.000 0.292 110 I C 0.191 176.347 176.117 0.065 0.000 1.001 110 I CA -0.927 60.443 61.300 0.117 0.000 1.119 110 I CB 1.559 39.630 38.000 0.119 0.000 1.289 110 I HN 0.076 nan 8.210 nan 0.000 0.438 111 I N 6.700 127.295 120.570 0.042 0.000 2.321 111 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 111 I C -0.313 175.824 176.117 0.033 0.000 0.998 111 I CA -0.700 60.602 61.300 0.004 0.000 1.227 111 I CB 1.396 39.347 38.000 -0.080 0.000 1.368 111 I HN 0.342 nan 8.210 nan 0.000 0.466 112 L N 8.671 129.953 121.223 0.099 0.000 2.281 112 L HA 0.416 4.754 4.340 -0.002 0.000 0.285 112 L C -0.457 176.523 176.870 0.184 0.000 1.074 112 L CA 0.013 54.976 54.840 0.204 0.000 0.817 112 L CB 1.120 43.365 42.059 0.310 0.000 1.168 112 L HN 0.310 nan 8.230 nan 0.000 0.434 113 V N 4.834 124.793 119.914 0.074 0.000 2.409 113 V HA 0.607 4.725 4.120 -0.002 0.000 0.291 113 V C 0.618 176.511 176.094 -0.335 0.000 1.020 113 V CA -0.524 61.684 62.300 -0.152 0.000 0.848 113 V CB 1.318 33.000 31.823 -0.236 0.000 0.990 113 V HN 0.892 nan 8.190 nan 0.000 0.430 114 G N 2.849 111.351 108.800 -0.496 0.000 2.327 114 G HA2 0.536 4.494 3.960 -0.002 0.000 0.302 114 G HA3 0.536 4.494 3.960 -0.002 0.000 0.302 114 G C 0.224 174.814 174.900 -0.516 0.000 1.113 114 G CA 0.017 44.565 45.100 -0.920 0.000 0.921 114 G HN 0.788 nan 8.290 nan 0.000 0.425 115 T N -0.453 113.820 114.554 -0.468 0.000 2.884 115 T HA 0.461 4.810 4.350 -0.002 0.000 0.277 115 T C 0.541 175.138 174.700 -0.172 0.000 0.976 115 T CA -0.653 61.293 62.100 -0.257 0.000 0.956 115 T CB 0.966 69.715 68.868 -0.199 0.000 1.113 115 T HN 0.622 nan 8.240 nan 0.000 0.554 116 K N -0.146 120.192 120.400 -0.102 0.000 3.096 116 K HA -0.153 4.166 4.320 -0.002 0.000 0.266 116 K C 0.715 177.289 176.600 -0.043 0.000 1.043 116 K CA 0.428 56.684 56.287 -0.051 0.000 0.758 116 K CB -1.630 30.852 32.500 -0.029 0.000 1.260 116 K HN 0.518 nan 8.250 nan 0.000 0.481 117 L N 1.842 123.032 121.223 -0.056 0.000 2.127 117 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 117 L C 2.192 179.053 176.870 -0.015 0.000 1.089 117 L CA 2.517 57.335 54.840 -0.037 0.000 0.757 117 L CB -0.271 41.760 42.059 -0.047 0.000 0.899 117 L HN 0.429 nan 8.230 nan 0.000 0.434 118 D N -1.164 119.230 120.400 -0.009 0.000 2.263 118 D HA -0.208 4.431 4.640 -0.002 0.000 0.208 118 D C 1.726 178.028 176.300 0.004 0.000 0.971 118 D CA 0.813 54.814 54.000 0.001 0.000 0.867 118 D CB -0.184 40.623 40.800 0.010 0.000 0.929 118 D HN 0.320 nan 8.370 nan 0.000 0.492 119 L N 0.509 121.734 121.223 0.004 0.000 2.509 119 L HA 0.142 4.480 4.340 -0.002 0.000 0.222 119 L C 2.426 179.301 176.870 0.009 0.000 1.123 119 L CA 0.300 55.145 54.840 0.008 0.000 0.856 119 L CB -1.054 41.011 42.059 0.011 0.000 0.985 119 L HN 0.076 nan 8.230 nan 0.000 0.456 120 R N 1.158 121.663 120.500 0.007 0.000 2.120 120 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 120 R C 1.140 177.447 176.300 0.011 0.000 1.123 120 R CA 1.825 57.932 56.100 0.012 0.000 0.975 120 R CB 0.137 30.447 30.300 0.016 0.000 0.866 120 R HN 0.432 nan 8.270 nan 0.000 0.446 121 D N -0.826 119.579 120.400 0.008 0.000 2.340 121 D HA -0.053 4.586 4.640 -0.002 0.000 0.217 121 D C -0.442 175.862 176.300 0.007 0.000 1.081 121 D CA -0.290 53.714 54.000 0.007 0.000 0.842 121 D CB -0.283 40.520 40.800 0.004 0.000 0.934 121 D HN 0.046 nan 8.370 nan 0.000 0.511 122 D N 1.094 121.498 120.400 0.008 0.000 2.358 122 D HA 0.048 4.687 4.640 -0.002 0.000 0.258 122 D C 1.150 177.455 176.300 0.008 0.000 1.223 122 D CA -0.132 53.872 54.000 0.008 0.000 0.886 122 D CB 1.102 41.907 40.800 0.009 0.000 1.120 122 D HN -0.133 nan 8.370 nan 0.000 0.482 123 K N 2.483 122.887 120.400 0.007 0.000 2.020 123 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 123 K C 1.088 177.693 176.600 0.008 0.000 1.050 123 K CA 1.610 57.902 56.287 0.007 0.000 0.929 123 K CB 0.000 32.504 32.500 0.006 0.000 0.714 123 K HN 0.474 nan 8.250 nan 0.000 0.443 124 D N -0.135 120.270 120.400 0.009 0.000 2.144 124 D HA -0.107 4.531 4.640 -0.002 0.000 0.199 124 D C 1.839 178.147 176.300 0.012 0.000 0.984 124 D CA 1.251 55.257 54.000 0.010 0.000 0.834 124 D CB -0.270 40.536 40.800 0.010 0.000 0.955 124 D HN 0.168 nan 8.370 nan 0.000 0.465 125 T N 0.384 114.946 114.554 0.013 0.000 2.737 125 T HA -0.038 4.311 4.350 -0.002 0.000 0.265 125 T C 2.175 176.884 174.700 0.015 0.000 1.038 125 T CA 0.532 62.642 62.100 0.016 0.000 1.144 125 T CB -0.196 68.682 68.868 0.017 0.000 0.866 125 T HN 0.142 nan 8.240 nan 0.000 0.434 126 I N 1.075 121.653 120.570 0.013 0.000 2.208 126 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 126 I C 2.758 178.882 176.117 0.011 0.000 1.097 126 I CA 1.183 62.490 61.300 0.012 0.000 1.363 126 I CB -0.347 37.658 38.000 0.009 0.000 1.051 126 I HN 0.168 nan 8.210 nan 0.000 0.413 127 E N 0.773 120.979 120.200 0.011 0.000 2.110 127 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 127 E C 2.109 178.716 176.600 0.012 0.000 0.988 127 E CA 1.151 57.557 56.400 0.010 0.000 0.804 127 E CB -0.140 29.566 29.700 0.009 0.000 0.745 127 E HN 0.278 nan 8.360 nan 0.000 0.458 128 K N 0.814 121.222 120.400 0.014 0.000 2.057 128 K HA -0.032 4.287 4.320 -0.002 0.000 0.207 128 K C 2.210 178.820 176.600 0.018 0.000 1.049 128 K CA 0.620 56.917 56.287 0.016 0.000 0.931 128 K CB -0.327 32.183 32.500 0.018 0.000 0.714 128 K HN 0.044 nan 8.250 nan 0.000 0.440 129 L N 0.323 121.557 121.223 0.019 0.000 2.056 129 L HA -0.187 4.151 4.340 -0.002 0.000 0.207 129 L C 2.207 179.087 176.870 0.016 0.000 1.078 129 L CA 1.360 56.212 54.840 0.020 0.000 0.749 129 L CB -0.338 41.733 42.059 0.020 0.000 0.901 129 L HN 0.140 nan 8.230 nan 0.000 0.433 130 K N 0.154 120.562 120.400 0.013 0.000 2.160 130 K HA -0.231 4.088 4.320 -0.002 0.000 0.206 130 K C 1.888 178.495 176.600 0.010 0.000 1.047 130 K CA 1.566 57.859 56.287 0.010 0.000 0.930 130 K CB -0.108 32.398 32.500 0.009 0.000 0.720 130 K HN 0.394 nan 8.250 nan 0.000 0.450 131 E N 0.326 120.533 120.200 0.012 0.000 2.268 131 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 131 E C 0.861 177.468 176.600 0.012 0.000 0.995 131 E CA 0.858 57.265 56.400 0.011 0.000 0.836 131 E CB 0.183 29.890 29.700 0.012 0.000 0.763 131 E HN 0.214 nan 8.360 nan 0.000 0.491 132 K N 0.441 120.849 120.400 0.014 0.000 2.437 132 K HA 0.118 4.437 4.320 -0.002 0.000 0.205 132 K C -0.313 176.296 176.600 0.014 0.000 1.026 132 K CA -0.081 56.216 56.287 0.015 0.000 1.153 132 K CB 0.545 33.057 32.500 0.019 0.000 0.863 132 K HN -0.141 nan 8.250 nan 0.000 0.502 133 K N 0.804 121.211 120.400 0.012 0.000 3.071 133 K HA -0.174 4.145 4.320 -0.002 0.000 0.265 133 K C -0.724 175.883 176.600 0.012 0.000 1.060 133 K CA 0.584 56.877 56.287 0.010 0.000 0.767 133 K CB -1.661 30.844 32.500 0.009 0.000 1.241 133 K HN 0.201 nan 8.250 nan 0.000 0.486 134 L N -1.411 119.820 121.223 0.013 0.000 2.286 134 L HA 0.682 5.021 4.340 -0.002 0.000 0.265 134 L C 0.381 177.257 176.870 0.010 0.000 1.012 134 L CA -0.954 53.895 54.840 0.015 0.000 0.818 134 L CB 2.239 44.312 42.059 0.023 0.000 1.337 134 L HN 0.076 nan 8.230 nan 0.000 0.438 135 T N 0.370 114.927 114.554 0.005 0.000 2.909 135 T HA 0.554 4.903 4.350 -0.002 0.000 0.299 135 T C -2.731 171.963 174.700 -0.009 0.000 1.073 135 T CA -1.578 60.521 62.100 -0.002 0.000 0.999 135 T CB 2.023 70.886 68.868 -0.009 0.000 1.098 135 T HN 0.185 nan 8.240 nan 0.000 0.477 136 P HA 0.265 nan 4.420 nan 0.000 0.268 136 P C -0.600 176.673 177.300 -0.045 0.000 1.208 136 P CA -0.310 62.786 63.100 -0.006 0.000 0.777 136 P CB 0.183 31.887 31.700 0.007 0.000 0.875 137 I N 1.404 121.930 120.570 -0.073 0.000 2.471 137 I HA 0.097 4.266 4.170 -0.002 0.000 0.286 137 I C 1.384 177.456 176.117 -0.075 0.000 1.079 137 I CA 0.476 61.654 61.300 -0.203 0.000 1.398 137 I CB -0.104 37.652 38.000 -0.406 0.000 1.403 137 I HN 0.354 nan 8.210 nan 0.000 0.530 138 T N 2.501 117.004 114.554 -0.085 0.000 2.847 138 T HA 0.160 4.509 4.350 -0.002 0.000 0.279 138 T C 1.052 175.801 174.700 0.081 0.000 0.984 138 T CA -0.165 61.948 62.100 0.022 0.000 0.988 138 T CB 0.555 69.434 68.868 0.018 0.000 1.040 138 T HN 0.548 nan 8.240 nan 0.000 0.528 139 Y N 2.343 122.681 120.300 0.064 0.000 2.145 139 Y HA 0.060 4.609 4.550 -0.002 0.000 0.286 139 Y C -0.928 175.016 175.900 0.073 0.000 1.145 139 Y CA 1.513 59.706 58.100 0.156 0.000 1.148 139 Y CB -1.496 37.051 38.460 0.144 0.000 0.981 139 Y HN 0.518 nan 8.280 nan 0.000 0.507 140 P HA -0.208 nan 4.420 nan 0.000 0.216 140 P C 1.202 178.422 177.300 -0.133 0.000 1.153 140 P CA 2.342 65.438 63.100 -0.006 0.000 0.858 140 P CB -0.105 31.623 31.700 0.048 0.000 0.789 141 Q N -1.038 118.684 119.800 -0.131 0.000 2.084 141 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 141 Q C 2.421 178.297 176.000 -0.206 0.000 0.978 141 Q CA 1.670 57.382 55.803 -0.151 0.000 0.844 141 Q CB -1.043 27.563 28.738 -0.220 0.000 0.898 141 Q HN 0.272 nan 8.270 nan 0.000 0.426 142 G N 0.873 109.430 108.800 -0.404 0.000 2.421 142 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 142 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 142 G C 1.387 175.591 174.900 -1.159 0.000 1.171 142 G CA 0.418 45.062 45.100 -0.761 0.000 0.775 142 G HN 0.188 nan 8.290 nan 0.000 0.543 143 L N 0.566 121.179 121.223 -1.017 0.000 2.042 143 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 143 L C 3.431 180.104 176.870 -0.327 0.000 1.076 143 L CA 1.295 55.780 54.840 -0.591 0.000 0.749 143 L CB -0.404 41.436 42.059 -0.365 0.000 0.893 143 L HN 0.353 nan 8.230 nan 0.000 0.432 144 A N -0.678 121.993 122.820 -0.248 0.000 1.908 144 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 144 A C 2.182 179.661 177.584 -0.175 0.000 1.181 144 A CA 2.133 54.075 52.037 -0.157 0.000 0.627 144 A CB -0.497 18.443 19.000 -0.100 0.000 0.818 144 A HN 0.414 nan 8.150 nan 0.000 0.445 145 M N 0.196 119.678 119.600 -0.196 0.000 2.117 145 M HA -0.033 4.446 4.480 -0.002 0.000 0.262 145 M C 2.160 178.307 176.300 -0.254 0.000 1.065 145 M CA 1.785 56.931 55.300 -0.257 0.000 1.114 145 M CB -0.605 31.799 32.600 -0.325 0.000 1.361 145 M HN 0.376 nan 8.290 nan 0.000 0.408 146 A N -0.181 122.498 122.820 -0.234 0.000 1.883 146 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 146 A C 2.191 179.687 177.584 -0.146 0.000 1.186 146 A CA 2.209 54.158 52.037 -0.147 0.000 0.624 146 A CB -0.711 18.247 19.000 -0.070 0.000 0.822 146 A HN 0.590 nan 8.150 nan 0.000 0.444 147 K N -0.648 119.667 120.400 -0.142 0.000 2.097 147 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 147 K C 2.115 178.624 176.600 -0.152 0.000 1.050 147 K CA 1.411 57.627 56.287 -0.117 0.000 0.938 147 K CB -0.117 32.329 32.500 -0.090 0.000 0.718 147 K HN 0.707 nan 8.250 nan 0.000 0.442 148 E N 1.184 121.271 120.200 -0.188 0.000 2.085 148 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 148 E C 1.693 178.089 176.600 -0.340 0.000 0.994 148 E CA 1.500 57.768 56.400 -0.220 0.000 0.801 148 E CB -0.037 29.529 29.700 -0.223 0.000 0.743 148 E HN 0.479 nan 8.360 nan 0.000 0.453 149 I N -3.657 116.636 120.570 -0.461 0.000 3.793 149 I HA 0.381 4.550 4.170 -0.002 0.000 0.315 149 I C 1.187 176.964 176.117 -0.566 0.000 1.275 149 I CA 0.451 61.215 61.300 -0.893 0.000 1.214 149 I CB 0.340 37.764 38.000 -0.959 0.000 1.018 149 I HN 0.168 nan 8.210 nan 0.000 0.439 150 G N 1.816 110.458 108.800 -0.263 0.000 2.198 150 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.260 150 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.260 150 G C 0.429 175.301 174.900 -0.047 0.000 1.025 150 G CA 0.095 45.132 45.100 -0.105 0.000 0.769 150 G HN 0.968 nan 8.290 nan 0.000 0.507 151 A N -0.838 121.946 122.820 -0.061 0.000 2.498 151 A HA 0.588 4.907 4.320 -0.002 0.000 0.239 151 A C 1.632 179.225 177.584 0.014 0.000 1.068 151 A CA 0.573 52.610 52.037 0.000 0.000 0.766 151 A CB 0.716 19.725 19.000 0.016 0.000 1.003 151 A HN 1.040 nan 8.150 nan 0.000 0.497 152 V N 0.840 120.770 119.914 0.027 0.000 2.667 152 V HA 0.004 4.122 4.120 -0.002 0.000 0.252 152 V C 0.909 177.019 176.094 0.027 0.000 1.065 152 V CA 2.357 64.671 62.300 0.024 0.000 1.083 152 V CB -0.913 30.923 31.823 0.022 0.000 0.692 152 V HN 0.875 nan 8.190 nan 0.000 0.468 153 K N -1.045 119.378 120.400 0.038 0.000 2.557 153 K HA 0.357 4.676 4.320 -0.002 0.000 0.261 153 K C -1.709 174.954 176.600 0.105 0.000 0.932 153 K CA -0.654 55.664 56.287 0.052 0.000 0.829 153 K CB 1.510 34.017 32.500 0.012 0.000 1.358 153 K HN -0.034 nan 8.250 nan 0.000 0.430 154 Y N 4.662 124.950 120.300 -0.020 0.000 2.341 154 Y HA 0.730 5.279 4.550 -0.002 0.000 0.337 154 Y C -1.687 174.209 175.900 -0.007 0.000 1.014 154 Y CA -1.072 57.014 58.100 -0.024 0.000 1.111 154 Y CB 0.921 39.337 38.460 -0.073 0.000 1.194 154 Y HN 0.488 nan 8.280 nan 0.000 0.462 155 L N 5.312 126.142 121.223 -0.655 0.000 2.434 155 L HA 0.485 4.823 4.340 -0.002 0.000 0.260 155 L C -0.994 175.465 176.870 -0.686 0.000 0.983 155 L CA -1.183 53.324 54.840 -0.554 0.000 0.820 155 L CB 2.446 44.328 42.059 -0.295 0.000 1.361 155 L HN 0.713 nan 8.230 nan 0.000 0.410 156 E N 1.327 121.261 120.200 -0.444 0.000 2.227 156 E HA 0.745 5.094 4.350 -0.002 0.000 0.268 156 E C -1.005 175.474 176.600 -0.202 0.000 0.907 156 E CA -0.626 55.588 56.400 -0.310 0.000 0.786 156 E CB 2.449 32.054 29.700 -0.158 0.000 1.191 156 E HN 0.713 nan 8.360 nan 0.000 0.411 157 C N -0.419 118.770 119.300 -0.185 0.000 3.318 157 C HA 0.798 5.257 4.460 -0.002 0.000 0.322 157 C C -0.694 174.234 174.990 -0.103 0.000 1.398 157 C CA -0.934 58.005 59.018 -0.132 0.000 1.339 157 C CB 1.339 28.992 27.740 -0.145 0.000 1.668 157 C HN 0.620 nan 8.230 nan 0.000 0.462 158 S N 0.185 115.847 115.700 -0.063 0.000 2.659 158 S HA 0.630 5.099 4.470 -0.002 0.000 0.312 158 S C 0.810 175.396 174.600 -0.023 0.000 1.114 158 S CA 0.305 58.483 58.200 -0.036 0.000 1.063 158 S CB 1.321 64.516 63.200 -0.009 0.000 0.996 158 S HN 2.008 nan 8.310 nan 0.000 0.478 159 A N 5.541 128.336 122.820 -0.042 0.000 1.908 159 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 159 A C 1.980 179.614 177.584 0.082 0.000 1.181 159 A CA 1.285 53.269 52.037 -0.088 0.000 0.627 159 A CB -0.749 18.154 19.000 -0.161 0.000 0.818 159 A HN 0.836 nan 8.150 nan 0.000 0.445 160 L N -0.154 121.176 121.223 0.178 0.000 1.976 160 L HA -0.156 4.182 4.340 -0.002 0.000 0.209 160 L C 2.832 179.810 176.870 0.179 0.000 1.071 160 L CA 2.482 57.473 54.840 0.251 0.000 0.746 160 L CB -0.641 41.497 42.059 0.131 0.000 0.890 160 L HN 0.661 nan 8.230 nan 0.000 0.432 161 T N -4.230 110.382 114.554 0.096 0.000 3.081 161 T HA -0.012 4.337 4.350 -0.002 0.000 0.255 161 T C 1.033 175.771 174.700 0.064 0.000 1.113 161 T CA 0.382 62.522 62.100 0.067 0.000 1.082 161 T CB 0.206 69.095 68.868 0.036 0.000 0.939 161 T HN 0.535 nan 8.240 nan 0.000 0.506 162 Q N -0.482 119.355 119.800 0.061 0.000 2.362 162 Q HA -0.215 4.124 4.340 -0.002 0.000 0.220 162 Q C 0.402 176.420 176.000 0.030 0.000 0.713 162 Q CA 0.711 56.541 55.803 0.045 0.000 1.345 162 Q CB -1.625 27.150 28.738 0.061 0.000 1.570 162 Q HN 0.694 nan 8.270 nan 0.000 0.701 163 R N 0.532 121.041 120.500 0.015 0.000 2.484 163 R HA 0.190 4.529 4.340 -0.002 0.000 0.293 163 R C 1.368 177.657 176.300 -0.018 0.000 1.023 163 R CA 1.601 57.700 56.100 -0.001 0.000 1.037 163 R CB -0.035 30.260 30.300 -0.008 0.000 0.951 163 R HN 0.391 nan 8.270 nan 0.000 0.418 164 G N 3.480 112.269 108.800 -0.018 0.000 2.212 164 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.266 164 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.266 164 G C 0.473 175.349 174.900 -0.040 0.000 0.978 164 G CA 0.354 45.428 45.100 -0.043 0.000 0.632 164 G HN 0.568 nan 8.290 nan 0.000 0.537 165 L N 1.083 122.311 121.223 0.008 0.000 2.005 165 L HA 0.203 4.542 4.340 -0.002 0.000 0.207 165 L C 2.721 179.678 176.870 0.145 0.000 1.072 165 L CA 3.140 58.015 54.840 0.058 0.000 0.744 165 L CB -0.591 41.534 42.059 0.110 0.000 0.895 165 L HN 0.393 nan 8.230 nan 0.000 0.433 166 K N -1.475 119.040 120.400 0.191 0.000 2.063 166 K HA -0.195 4.123 4.320 -0.002 0.000 0.208 166 K C 1.822 178.506 176.600 0.141 0.000 1.048 166 K CA 2.012 58.453 56.287 0.257 0.000 0.928 166 K CB -0.182 32.432 32.500 0.189 0.000 0.713 166 K HN 0.402 nan 8.250 nan 0.000 0.442 167 T N 0.785 115.366 114.554 0.045 0.000 2.746 167 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 167 T C 1.880 176.526 174.700 -0.089 0.000 1.039 167 T CA 1.307 63.400 62.100 -0.012 0.000 1.142 167 T CB -0.203 68.647 68.868 -0.031 0.000 0.866 167 T HN 0.010 nan 8.240 nan 0.000 0.444 168 V N 0.930 120.733 119.914 -0.186 0.000 2.250 168 V HA -0.219 3.900 4.120 -0.002 0.000 0.250 168 V C 2.100 177.898 176.094 -0.494 0.000 1.060 168 V CA 1.934 63.986 62.300 -0.413 0.000 1.030 168 V CB -0.740 30.689 31.823 -0.655 0.000 0.643 168 V HN 0.463 nan 8.190 nan 0.000 0.445 169 F N -0.230 119.554 119.950 -0.276 0.000 2.335 169 F HA -0.032 4.494 4.527 -0.002 0.000 0.296 169 F C 2.235 177.969 175.800 -0.110 0.000 1.091 169 F CA 1.150 58.980 58.000 -0.283 0.000 1.399 169 F CB -0.546 38.079 39.000 -0.626 0.000 1.067 169 F HN 0.151 nan 8.300 nan 0.000 0.520 170 D N 0.411 120.868 120.400 0.095 0.000 2.116 170 D HA -0.164 4.475 4.640 -0.002 0.000 0.193 170 D C 2.133 178.443 176.300 0.017 0.000 0.998 170 D CA 1.300 55.341 54.000 0.069 0.000 0.836 170 D CB -0.287 40.550 40.800 0.062 0.000 0.951 170 D HN 0.194 nan 8.370 nan 0.000 0.449 171 E N 0.227 120.408 120.200 -0.031 0.000 2.150 171 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 171 E C 2.053 178.622 176.600 -0.051 0.000 0.985 171 E CA 0.660 57.034 56.400 -0.043 0.000 0.814 171 E CB -0.162 29.498 29.700 -0.066 0.000 0.752 171 E HN 0.218 nan 8.360 nan 0.000 0.466 172 A N 1.228 123.998 122.820 -0.084 0.000 1.902 172 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 172 A C 2.307 179.879 177.584 -0.020 0.000 1.181 172 A CA 1.093 53.086 52.037 -0.073 0.000 0.623 172 A CB -0.623 18.306 19.000 -0.119 0.000 0.818 172 A HN 0.163 nan 8.150 nan 0.000 0.443 173 I N -0.919 119.659 120.570 0.013 0.000 2.179 173 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 173 I C 2.721 178.847 176.117 0.016 0.000 1.088 173 I CA 1.323 62.641 61.300 0.028 0.000 1.357 173 I CB -0.311 37.724 38.000 0.059 0.000 1.051 173 I HN 0.267 nan 8.210 nan 0.000 0.409 174 R N 0.625 121.133 120.500 0.013 0.000 2.152 174 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 174 R C 2.323 178.626 176.300 0.005 0.000 1.117 174 R CA 1.261 57.367 56.100 0.010 0.000 0.981 174 R CB -0.384 29.922 30.300 0.009 0.000 0.870 174 R HN 0.374 nan 8.270 nan 0.000 0.451 175 A N 0.408 123.228 122.820 -0.001 0.000 2.067 175 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 175 A C 2.117 179.702 177.584 0.002 0.000 1.158 175 A CA 1.072 53.110 52.037 0.001 0.000 0.661 175 A CB 0.032 19.030 19.000 -0.003 0.000 0.801 175 A HN 0.114 nan 8.150 nan 0.000 0.452 176 V N -0.450 119.464 119.914 -0.001 0.000 2.795 176 V HA 0.117 4.235 4.120 -0.002 0.000 0.243 176 V C 1.386 177.481 176.094 0.002 0.000 1.069 176 V CA 0.298 62.597 62.300 -0.003 0.000 1.089 176 V CB -0.599 31.218 31.823 -0.011 0.000 0.756 176 V HN 0.412 nan 8.190 nan 0.000 0.471 177 L N 0.000 121.227 121.223 0.006 0.000 2.949 177 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 177 L CA 0.000 54.845 54.840 0.008 0.000 0.813 177 L CB 0.000 42.066 42.059 0.012 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502