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 1seb_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHVIIQA EFYLNPDQSG EFMFDFDGDE IFHVDMAKKE TVWRLEEFGR DATA SEQUENCE FASFEAQGAL ANIAVDKANL EIMTKRSNYT PITNVPPEVT VLTNSPVELR DATA SEQUENCE EPNVLIcFID KFTPPVVNVT WLRNGKPVTT GVSETVFLPR EDHLFRKFHY DATA SEQUENCE LPFLPSTEDV YDcRVEHWGL DEPLLKHWEF D 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.105 176.117 -0.019 0.000 1.063 1 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 2 K N 3.283 123.669 120.400 -0.023 0.000 2.182 2 K HA 0.891 5.212 4.320 0.000 0.000 0.262 2 K C -0.136 176.439 176.600 -0.043 0.000 0.957 2 K CA 0.007 56.274 56.287 -0.033 0.000 0.842 2 K CB 1.560 34.041 32.500 -0.033 0.000 1.099 2 K HN 1.440 nan 8.250 nan 0.000 0.438 3 E N 0.646 120.812 120.200 -0.056 0.000 2.349 3 E HA 0.158 4.508 4.350 0.000 0.000 0.262 3 E C -0.145 176.379 176.600 -0.126 0.000 1.088 3 E CA -0.115 56.242 56.400 -0.072 0.000 0.899 3 E CB 0.975 30.634 29.700 -0.069 0.000 1.044 3 E HN 0.702 nan 8.360 nan 0.000 0.420 4 E N 0.646 120.749 120.200 -0.160 0.000 2.306 4 E HA 0.103 4.453 4.350 0.000 0.000 0.201 4 E C -0.179 175.979 176.600 -0.736 0.000 0.874 4 E CA 0.055 56.235 56.400 -0.366 0.000 0.972 4 E CB 0.589 30.148 29.700 -0.234 0.000 0.957 4 E HN 0.449 nan 8.360 nan 0.000 0.492 5 H N -1.235 117.797 119.070 -0.063 0.000 2.990 5 H HA 0.446 5.002 4.556 0.000 0.000 0.336 5 H C -1.183 174.050 175.328 -0.159 0.000 1.306 5 H CA -0.614 55.325 56.048 -0.181 0.000 1.118 5 H CB 1.846 31.574 29.762 -0.057 0.000 1.856 5 H HN -0.187 nan 8.280 nan 0.000 0.538 6 V N 2.255 122.090 119.914 -0.132 0.000 2.817 6 V HA 0.337 4.457 4.120 0.000 0.000 0.303 6 V C -0.423 175.638 176.094 -0.055 0.000 1.151 6 V CA -0.552 61.710 62.300 -0.065 0.000 0.929 6 V CB 2.505 34.271 31.823 -0.094 0.000 1.030 6 V HN 0.483 nan 8.190 nan 0.000 0.427 7 I N 5.354 125.961 120.570 0.063 0.000 2.406 7 I HA 0.578 4.748 4.170 0.000 0.000 0.290 7 I C -0.917 175.198 176.117 -0.003 0.000 0.999 7 I CA -0.474 60.909 61.300 0.138 0.000 1.124 7 I CB 1.889 40.061 38.000 0.286 0.000 1.289 7 I HN 0.433 nan 8.210 nan 0.000 0.441 8 I N 5.690 126.203 120.570 -0.094 0.000 2.466 8 I HA 0.257 4.427 4.170 0.000 0.000 0.289 8 I C -0.281 175.530 176.117 -0.511 0.000 1.026 8 I CA -0.536 60.629 61.300 -0.226 0.000 1.078 8 I CB 1.974 39.881 38.000 -0.154 0.000 1.249 8 I HN 0.567 nan 8.210 nan 0.000 0.429 9 Q N 6.026 125.386 119.800 -0.732 0.000 2.360 9 Q HA 0.688 5.028 4.340 0.000 0.000 0.254 9 Q C -1.138 174.477 176.000 -0.641 0.000 0.975 9 Q CA -0.535 54.567 55.803 -1.168 0.000 0.912 9 Q CB 1.331 29.376 28.738 -1.155 0.000 1.212 9 Q HN 0.802 nan 8.270 nan 0.000 0.452 10 A N 4.670 127.160 122.820 -0.549 0.000 2.337 10 A HA 0.685 5.005 4.320 0.000 0.000 0.329 10 A C -1.153 176.267 177.584 -0.273 0.000 1.146 10 A CA -0.639 51.230 52.037 -0.281 0.000 0.800 10 A CB 1.067 19.995 19.000 -0.119 0.000 1.220 10 A HN 0.877 nan 8.150 nan 0.000 0.472 11 E N 0.528 120.671 120.200 -0.095 0.000 2.366 11 E HA 0.715 5.066 4.350 0.000 0.000 0.278 11 E C -1.338 175.357 176.600 0.159 0.000 0.923 11 E CA -0.684 55.700 56.400 -0.026 0.000 0.761 11 E CB 1.922 31.620 29.700 -0.003 0.000 1.231 11 E HN 0.812 nan 8.360 nan 0.000 0.443 12 F N -0.317 119.722 119.950 0.149 0.000 2.662 12 F HA 0.762 5.289 4.527 0.000 0.000 0.312 12 F C -2.026 173.894 175.800 0.200 0.000 1.113 12 F CA -1.327 56.770 58.000 0.162 0.000 0.951 12 F CB 1.487 40.585 39.000 0.163 0.000 1.344 12 F HN 0.553 nan 8.300 nan 0.000 0.462 13 Y N 2.405 122.967 120.300 0.437 0.000 2.433 13 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 13 Y C -2.304 173.777 175.900 0.302 0.000 1.026 13 Y CA -1.354 56.921 58.100 0.292 0.000 1.037 13 Y CB 1.985 40.533 38.460 0.147 0.000 1.245 13 Y HN 0.976 nan 8.280 nan 0.000 0.443 14 L N 6.453 127.400 121.223 -0.460 0.000 2.381 14 L HA 0.623 4.963 4.340 0.000 0.000 0.274 14 L C -1.767 174.870 176.870 -0.388 0.000 0.988 14 L CA -0.307 54.371 54.840 -0.270 0.000 0.824 14 L CB 1.527 43.511 42.059 -0.125 0.000 1.263 14 L HN 0.711 nan 8.230 nan 0.000 0.410 15 N N 4.235 122.857 118.700 -0.130 0.000 2.370 15 N HA 0.549 5.289 4.740 0.000 0.000 0.303 15 N C -1.952 173.547 175.510 -0.018 0.000 1.103 15 N CA -1.526 51.507 53.050 -0.028 0.000 0.848 15 N CB 2.034 40.581 38.487 0.100 0.000 1.235 15 N HN 0.429 nan 8.380 nan 0.000 0.496 16 P HA 0.038 nan 4.420 nan 0.000 0.223 16 P C -0.013 177.287 177.300 0.000 0.000 1.151 16 P CA 0.810 63.909 63.100 -0.003 0.000 0.787 16 P CB 0.414 32.099 31.700 -0.025 0.000 0.788 17 D N 0.041 120.440 120.400 -0.002 0.000 2.190 17 D HA -0.175 4.466 4.640 0.000 0.000 0.200 17 D C 0.355 176.648 176.300 -0.011 0.000 0.992 17 D CA 0.806 54.821 54.000 0.024 0.000 0.854 17 D CB -0.538 40.297 40.800 0.059 0.000 0.936 17 D HN 0.219 nan 8.370 nan 0.000 0.462 18 Q N -0.660 119.070 119.800 -0.116 0.000 2.460 18 Q HA -0.148 4.193 4.340 0.000 0.000 0.311 18 Q C -0.918 175.041 176.000 -0.068 0.000 1.396 18 Q CA 0.082 55.815 55.803 -0.117 0.000 0.838 18 Q CB -1.954 26.840 28.738 0.092 0.000 1.140 18 Q HN 0.218 nan 8.270 nan 0.000 0.415 19 S N -0.670 114.934 115.700 -0.159 0.000 2.593 19 S HA 0.886 5.356 4.470 0.000 0.000 0.297 19 S C 0.379 174.958 174.600 -0.036 0.000 1.112 19 S CA -0.137 58.065 58.200 0.004 0.000 1.043 19 S CB 2.085 65.365 63.200 0.133 0.000 1.054 19 S HN 0.494 nan 8.310 nan 0.000 0.516 20 G N 0.261 109.039 108.800 -0.036 0.000 2.690 20 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 20 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 20 G C -1.871 172.758 174.900 -0.451 0.000 1.403 20 G CA -0.594 44.417 45.100 -0.149 0.000 0.864 20 G HN 0.634 nan 8.290 nan 0.000 0.480 21 E N -0.644 119.178 120.200 -0.630 0.000 2.363 21 E HA 0.565 4.915 4.350 0.000 0.000 0.281 21 E C -2.304 174.226 176.600 -0.116 0.000 0.953 21 E CA -0.781 55.357 56.400 -0.438 0.000 0.778 21 E CB 2.419 31.636 29.700 -0.804 0.000 1.220 21 E HN 0.386 nan 8.360 nan 0.000 0.431 22 F N 6.116 126.030 119.950 -0.060 0.000 2.547 22 F HA 0.717 5.244 4.527 0.000 0.000 0.316 22 F C -1.371 174.439 175.800 0.017 0.000 1.121 22 F CA -0.530 57.477 58.000 0.011 0.000 0.911 22 F CB 1.839 40.899 39.000 0.099 0.000 1.179 22 F HN 0.531 nan 8.300 nan 0.000 0.443 23 M N 6.298 125.630 119.600 -0.448 0.000 2.694 23 M HA 0.429 4.909 4.480 0.000 0.000 0.276 23 M C -2.464 173.524 176.300 -0.521 0.000 1.167 23 M CA -0.167 54.963 55.300 -0.284 0.000 0.849 23 M CB 1.886 34.446 32.600 -0.066 0.000 1.705 23 M HN 0.579 nan 8.290 nan 0.000 0.504 24 F N 1.766 121.239 119.950 -0.795 0.000 2.492 24 F HA 0.658 5.185 4.527 0.000 0.000 0.327 24 F C 0.022 175.666 175.800 -0.260 0.000 1.079 24 F CA -0.117 57.538 58.000 -0.574 0.000 0.967 24 F CB 1.424 40.025 39.000 -0.664 0.000 1.169 24 F HN 0.508 nan 8.300 nan 0.000 0.472 25 D N 2.591 123.001 120.400 0.016 0.000 2.787 25 D HA 0.220 4.860 4.640 0.000 0.000 0.246 25 D C -1.897 174.501 176.300 0.164 0.000 1.150 25 D CA -0.247 53.800 54.000 0.078 0.000 0.864 25 D CB 1.804 42.604 40.800 -0.000 0.000 1.481 25 D HN 0.344 nan 8.370 nan 0.000 0.509 26 F N 3.708 123.695 119.950 0.061 0.000 2.434 26 F HA 0.244 4.771 4.527 0.000 0.000 0.355 26 F C -0.238 175.603 175.800 0.069 0.000 1.115 26 F CA -0.630 57.404 58.000 0.058 0.000 1.010 26 F CB 0.585 39.603 39.000 0.030 0.000 1.234 26 F HN 0.271 nan 8.300 nan 0.000 0.439 27 D N 4.343 124.478 120.400 -0.443 0.000 2.837 27 D HA -0.172 4.468 4.640 0.000 0.000 0.230 27 D C 1.191 177.445 176.300 -0.076 0.000 1.152 27 D CA 1.859 55.670 54.000 -0.315 0.000 0.736 27 D CB -1.196 39.332 40.800 -0.454 0.000 1.084 27 D HN 1.220 nan 8.370 nan 0.000 0.429 28 G N -1.087 107.706 108.800 -0.011 0.000 2.213 28 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 28 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 28 G C -0.247 174.725 174.900 0.120 0.000 0.991 28 G CA 0.182 45.320 45.100 0.063 0.000 0.629 28 G HN 0.462 nan 8.290 nan 0.000 0.517 29 D N 1.411 121.890 120.400 0.132 0.000 2.192 29 D HA 0.438 5.079 4.640 0.000 0.000 0.246 29 D C 0.322 176.741 176.300 0.198 0.000 1.042 29 D CA -0.248 53.849 54.000 0.162 0.000 0.847 29 D CB 1.416 42.330 40.800 0.189 0.000 1.186 29 D HN 0.698 nan 8.370 nan 0.000 0.461 30 E N 1.238 121.555 120.200 0.196 0.000 2.289 30 E HA 0.205 4.555 4.350 0.000 0.000 0.278 30 E C 0.546 177.318 176.600 0.286 0.000 1.032 30 E CA -0.461 56.057 56.400 0.197 0.000 0.854 30 E CB 1.461 31.268 29.700 0.178 0.000 1.046 30 E HN 0.393 nan 8.360 nan 0.000 0.409 31 I N 2.098 122.820 120.570 0.254 0.000 2.296 31 I HA 0.054 4.225 4.170 0.000 0.000 0.242 31 I C 0.614 177.051 176.117 0.534 0.000 1.087 31 I CA 0.752 62.289 61.300 0.396 0.000 1.393 31 I CB -0.212 37.963 38.000 0.292 0.000 1.093 31 I HN 0.599 nan 8.210 nan 0.000 0.421 32 F N -0.322 119.708 119.950 0.134 0.000 2.817 32 F HA 0.539 5.066 4.527 0.000 0.000 0.317 32 F C -0.855 174.968 175.800 0.038 0.000 1.168 32 F CA -1.192 56.753 58.000 -0.091 0.000 0.911 32 F CB 0.962 39.535 39.000 -0.712 0.000 1.337 32 F HN -0.004 nan 8.300 nan 0.000 0.464 33 H N -0.910 118.252 119.070 0.153 0.000 3.016 33 H HA 0.735 5.291 4.556 0.000 0.000 0.362 33 H C -2.234 173.257 175.328 0.271 0.000 1.233 33 H CA -1.127 55.013 56.048 0.153 0.000 1.124 33 H CB 1.496 31.315 29.762 0.095 0.000 1.850 33 H HN 0.712 nan 8.280 nan 0.000 0.549 34 V N 2.188 122.326 119.914 0.373 0.000 2.350 34 V HA 0.027 4.147 4.120 0.000 0.000 0.276 34 V C 0.207 176.437 176.094 0.227 0.000 1.028 34 V CA -0.456 61.969 62.300 0.208 0.000 0.860 34 V CB 1.031 32.968 31.823 0.191 0.000 0.990 34 V HN 0.750 nan 8.190 nan 0.000 0.453 35 D N 5.853 126.325 120.400 0.120 0.000 2.349 35 D HA 0.030 4.670 4.640 0.000 0.000 0.266 35 D C 1.105 177.472 176.300 0.112 0.000 1.293 35 D CA -0.172 53.920 54.000 0.153 0.000 0.926 35 D CB 1.054 41.904 40.800 0.084 0.000 1.090 35 D HN 0.332 nan 8.370 nan 0.000 0.502 36 M N 3.212 122.886 119.600 0.124 0.000 2.279 36 M HA -0.096 4.384 4.480 0.000 0.000 0.264 36 M C 1.759 178.102 176.300 0.071 0.000 1.062 36 M CA 0.724 56.080 55.300 0.092 0.000 1.099 36 M CB -1.114 31.544 32.600 0.097 0.000 1.394 36 M HN 0.483 nan 8.290 nan 0.000 0.426 37 A N 0.473 123.338 122.820 0.074 0.000 1.862 37 A HA -0.029 4.292 4.320 0.000 0.000 0.211 37 A C 2.084 179.696 177.584 0.047 0.000 1.220 37 A CA 0.753 52.826 52.037 0.059 0.000 0.616 37 A CB -0.299 18.739 19.000 0.063 0.000 0.878 37 A HN 0.388 nan 8.150 nan 0.000 0.453 38 K N 0.234 120.663 120.400 0.048 0.000 2.589 38 K HA 0.017 4.337 4.320 0.000 0.000 0.192 38 K C -0.425 176.189 176.600 0.023 0.000 1.029 38 K CA 0.362 56.669 56.287 0.034 0.000 1.031 38 K CB -0.124 32.397 32.500 0.034 0.000 0.821 38 K HN 0.430 nan 8.250 nan 0.000 0.502 39 K N 1.661 122.077 120.400 0.027 0.000 3.003 39 K HA -0.224 4.097 4.320 0.000 0.000 0.257 39 K C -0.186 176.412 176.600 -0.003 0.000 0.958 39 K CA 0.794 57.088 56.287 0.011 0.000 0.707 39 K CB -1.067 31.434 32.500 0.001 0.000 1.279 39 K HN 0.360 nan 8.250 nan 0.000 0.479 40 E N 0.787 120.988 120.200 0.001 0.000 2.248 40 E HA 0.188 4.538 4.350 0.000 0.000 0.267 40 E C -0.898 175.672 176.600 -0.051 0.000 0.877 40 E CA -0.547 55.842 56.400 -0.019 0.000 0.759 40 E CB 1.502 31.196 29.700 -0.010 0.000 1.182 40 E HN 0.044 nan 8.360 nan 0.000 0.418 41 T N 2.602 117.107 114.554 -0.082 0.000 2.834 41 T HA 0.159 4.509 4.350 0.000 0.000 0.298 41 T C -0.234 174.280 174.700 -0.311 0.000 0.966 41 T CA -0.171 61.805 62.100 -0.206 0.000 1.141 41 T CB 0.591 69.257 68.868 -0.335 0.000 0.905 41 T HN 0.330 nan 8.240 nan 0.000 0.535 42 V N 5.304 124.971 119.914 -0.412 0.000 2.378 42 V HA 0.595 4.715 4.120 0.000 0.000 0.288 42 V C -1.290 174.612 176.094 -0.319 0.000 1.016 42 V CA -1.161 60.936 62.300 -0.339 0.000 0.840 42 V CB 0.623 32.269 31.823 -0.295 0.000 0.994 42 V HN 0.890 nan 8.190 nan 0.000 0.431 43 W N 5.265 126.614 121.300 0.081 0.000 2.272 43 W HA 0.567 5.228 4.660 0.001 0.000 0.318 43 W C 1.446 178.048 176.519 0.139 0.000 1.255 43 W CA -0.444 57.026 57.345 0.208 0.000 1.200 43 W CB 1.015 30.595 29.460 0.200 0.000 1.170 43 W HN 0.682 nan 8.180 nan 0.000 0.549 44 R N 1.950 122.690 120.500 0.401 0.000 2.103 44 R HA -0.037 4.303 4.340 0.000 0.000 0.242 44 R C 0.001 176.280 176.300 -0.036 0.000 1.142 44 R CA 1.596 57.817 56.100 0.201 0.000 0.960 44 R CB -0.506 29.958 30.300 0.274 0.000 0.858 44 R HN 0.534 nan 8.270 nan 0.000 0.439 45 L N 0.798 121.813 121.223 -0.347 0.000 2.356 45 L HA 0.286 4.626 4.340 0.000 0.000 0.277 45 L C 0.909 177.538 176.870 -0.401 0.000 0.996 45 L CA -0.680 53.806 54.840 -0.590 0.000 0.822 45 L CB 2.164 43.579 42.059 -1.073 0.000 1.256 45 L HN 0.199 nan 8.230 nan 0.000 0.413 46 E N 1.699 121.794 120.200 -0.176 0.000 2.097 46 E HA -0.283 4.067 4.350 0.000 0.000 0.196 46 E C 1.125 177.642 176.600 -0.139 0.000 1.000 46 E CA 1.844 58.197 56.400 -0.079 0.000 0.804 46 E CB -0.004 29.655 29.700 -0.069 0.000 0.740 46 E HN 0.717 nan 8.360 nan 0.000 0.454 47 E N 0.687 120.787 120.200 -0.167 0.000 2.147 47 E HA -0.224 4.126 4.350 0.000 0.000 0.199 47 E C 1.848 178.477 176.600 0.047 0.000 1.005 47 E CA 1.308 57.661 56.400 -0.079 0.000 0.810 47 E CB -0.366 29.348 29.700 0.023 0.000 0.736 47 E HN 0.226 nan 8.360 nan 0.000 0.460 48 F N 0.966 120.876 119.950 -0.068 0.000 2.120 48 F HA -0.081 4.446 4.527 0.001 0.000 0.300 48 F C 2.634 177.970 175.800 -0.774 0.000 1.095 48 F CA 1.291 59.171 58.000 -0.199 0.000 1.249 48 F CB -1.482 37.488 39.000 -0.050 0.000 0.995 48 F HN 0.113 nan 8.300 nan 0.000 0.480 49 G N -0.523 107.774 108.800 -0.837 0.000 2.527 49 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 49 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 49 G C 1.818 176.393 174.900 -0.541 0.000 1.117 49 G CA 0.281 44.766 45.100 -1.025 0.000 0.759 49 G HN 0.300 nan 8.290 nan 0.000 0.556 50 R N -1.186 119.011 120.500 -0.505 0.000 2.276 50 R HA 0.190 4.530 4.340 0.000 0.000 0.196 50 R C 1.031 176.943 176.300 -0.646 0.000 0.961 50 R CA 0.283 56.040 56.100 -0.571 0.000 1.024 50 R CB 0.030 29.908 30.300 -0.704 0.000 0.940 50 R HN 0.451 nan 8.270 nan 0.000 0.480 51 F N -0.739 119.045 119.950 -0.276 0.000 2.724 51 F HA 0.427 4.955 4.527 0.000 0.000 0.306 51 F C 0.589 176.231 175.800 -0.263 0.000 1.100 51 F CA -0.384 57.478 58.000 -0.230 0.000 1.255 51 F CB 0.826 39.702 39.000 -0.208 0.000 1.072 51 F HN -0.144 nan 8.300 nan 0.000 0.589 52 A N -0.398 122.283 122.820 -0.233 0.000 2.599 52 A HA 0.735 5.055 4.320 0.000 0.000 0.290 52 A C -0.767 176.721 177.584 -0.160 0.000 1.101 52 A CA -0.239 51.690 52.037 -0.180 0.000 0.674 52 A CB 0.855 19.762 19.000 -0.156 0.000 1.277 52 A HN 0.034 nan 8.150 nan 0.000 0.419 53 S N -0.518 115.236 115.700 0.091 0.000 2.627 53 S HA 0.906 5.376 4.470 0.000 0.000 0.283 53 S C -1.170 173.593 174.600 0.272 0.000 1.127 53 S CA -0.591 57.751 58.200 0.236 0.000 0.863 53 S CB 1.746 64.993 63.200 0.080 0.000 1.121 53 S HN 1.783 nan 8.310 nan 0.000 0.479 54 F N 0.825 120.760 119.950 -0.025 0.000 2.596 54 F HA 0.601 5.128 4.527 0.000 0.000 0.311 54 F C -0.901 174.806 175.800 -0.156 0.000 1.116 54 F CA -0.745 57.128 58.000 -0.212 0.000 0.957 54 F CB 2.058 40.653 39.000 -0.675 0.000 1.250 54 F HN 0.758 nan 8.300 nan 0.000 0.444 55 E N 4.236 123.807 120.200 -1.048 0.000 1.941 55 E HA 0.459 4.809 4.350 0.000 0.000 0.275 55 E C 0.634 176.790 176.600 -0.740 0.000 1.113 55 E CA 0.374 56.375 56.400 -0.665 0.000 0.878 55 E CB 0.848 30.272 29.700 -0.460 0.000 1.070 55 E HN 0.680 nan 8.360 nan 0.000 0.399 56 A N 4.136 126.737 122.820 -0.365 0.000 2.084 56 A HA -0.240 4.080 4.320 0.000 0.000 0.221 56 A C 1.690 179.184 177.584 -0.150 0.000 1.161 56 A CA 1.501 53.446 52.037 -0.152 0.000 0.653 56 A CB -0.176 18.794 19.000 -0.050 0.000 0.802 56 A HN 0.606 nan 8.150 nan 0.000 0.457 57 Q N -0.849 118.847 119.800 -0.173 0.000 2.389 57 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 57 Q C 2.038 177.961 176.000 -0.128 0.000 0.944 57 Q CA 0.892 56.624 55.803 -0.117 0.000 0.908 57 Q CB -0.402 28.284 28.738 -0.087 0.000 1.002 57 Q HN 0.626 nan 8.270 nan 0.000 0.493 58 G N 0.368 109.051 108.800 -0.195 0.000 2.422 58 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 58 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 58 G C 1.468 176.291 174.900 -0.128 0.000 1.146 58 G CA 0.717 45.729 45.100 -0.147 0.000 0.769 58 G HN 0.437 nan 8.290 nan 0.000 0.547 59 A N 0.412 123.077 122.820 -0.260 0.000 1.986 59 A HA -0.027 4.294 4.320 0.000 0.000 0.220 59 A C 2.321 179.857 177.584 -0.080 0.000 1.171 59 A CA 1.562 53.352 52.037 -0.412 0.000 0.640 59 A CB -0.348 18.274 19.000 -0.630 0.000 0.811 59 A HN 0.327 nan 8.150 nan 0.000 0.451 60 L N -0.825 120.367 121.223 -0.052 0.000 2.156 60 L HA -0.039 4.301 4.340 0.000 0.000 0.208 60 L C 2.927 179.803 176.870 0.010 0.000 1.095 60 L CA 1.498 56.339 54.840 0.002 0.000 0.770 60 L CB -0.662 41.396 42.059 -0.003 0.000 0.914 60 L HN 0.377 nan 8.230 nan 0.000 0.439 61 A N -0.262 122.557 122.820 -0.002 0.000 1.877 61 A HA -0.224 4.096 4.320 0.000 0.000 0.216 61 A C 2.174 179.779 177.584 0.035 0.000 1.186 61 A CA 1.937 53.980 52.037 0.010 0.000 0.620 61 A CB -0.623 18.381 19.000 0.006 0.000 0.822 61 A HN 0.431 nan 8.150 nan 0.000 0.443 62 N N -0.058 118.685 118.700 0.072 0.000 2.043 62 N HA -0.128 4.612 4.740 0.000 0.000 0.193 62 N C 1.366 176.936 175.510 0.100 0.000 1.037 62 N CA 1.535 54.659 53.050 0.123 0.000 0.851 62 N CB -0.499 38.137 38.487 0.248 0.000 1.027 62 N HN 0.363 nan 8.380 nan 0.000 0.422 63 I N 1.012 121.646 120.570 0.108 0.000 2.423 63 I HA -0.191 3.979 4.170 0.000 0.000 0.254 63 I C 2.019 178.121 176.117 -0.025 0.000 1.151 63 I CA 0.557 61.906 61.300 0.082 0.000 1.421 63 I CB -0.666 37.405 38.000 0.119 0.000 1.079 63 I HN 0.111 nan 8.210 nan 0.000 0.431 64 A N -0.364 122.442 122.820 -0.023 0.000 1.898 64 A HA -0.111 4.210 4.320 0.000 0.000 0.216 64 A C 2.453 179.987 177.584 -0.083 0.000 1.181 64 A CA 1.696 53.691 52.037 -0.070 0.000 0.620 64 A CB -0.929 18.052 19.000 -0.033 0.000 0.819 64 A HN 0.217 nan 8.150 nan 0.000 0.442 65 V N 0.980 120.875 119.914 -0.032 0.000 2.295 65 V HA -0.253 3.867 4.120 0.000 0.000 0.246 65 V C 2.164 178.234 176.094 -0.039 0.000 1.049 65 V CA 2.259 64.545 62.300 -0.023 0.000 1.024 65 V CB -0.951 30.879 31.823 0.013 0.000 0.648 65 V HN 0.508 nan 8.190 nan 0.000 0.447 66 D N 0.155 120.544 120.400 -0.018 0.000 2.133 66 D HA -0.238 4.402 4.640 0.000 0.000 0.195 66 D C 2.090 178.339 176.300 -0.085 0.000 0.997 66 D CA 1.771 55.776 54.000 0.007 0.000 0.840 66 D CB -0.289 40.568 40.800 0.094 0.000 0.947 66 D HN 0.493 nan 8.370 nan 0.000 0.452 67 K N 0.683 120.881 120.400 -0.336 0.000 2.057 67 K HA -0.051 4.269 4.320 0.000 0.000 0.206 67 K C 2.053 178.499 176.600 -0.257 0.000 1.050 67 K CA 1.175 57.068 56.287 -0.656 0.000 0.935 67 K CB -0.043 31.776 32.500 -1.134 0.000 0.715 67 K HN 0.037 nan 8.250 nan 0.000 0.439 68 A N 1.833 124.554 122.820 -0.166 0.000 1.883 68 A HA -0.198 4.123 4.320 0.000 0.000 0.217 68 A C 1.765 179.319 177.584 -0.050 0.000 1.186 68 A CA 1.877 53.863 52.037 -0.085 0.000 0.624 68 A CB -0.709 18.255 19.000 -0.060 0.000 0.822 68 A HN 0.431 nan 8.150 nan 0.000 0.444 69 N N -0.335 118.343 118.700 -0.037 0.000 2.309 69 N HA -0.098 4.642 4.740 0.000 0.000 0.182 69 N C 1.503 177.012 175.510 -0.001 0.000 1.018 69 N CA 1.215 54.257 53.050 -0.014 0.000 0.876 69 N CB -0.471 38.016 38.487 -0.001 0.000 0.972 69 N HN 0.445 nan 8.380 nan 0.000 0.434 70 L N 2.081 123.316 121.223 0.020 0.000 2.005 70 L HA -0.079 4.261 4.340 0.000 0.000 0.207 70 L C 1.897 178.777 176.870 0.017 0.000 1.072 70 L CA 1.745 56.624 54.840 0.065 0.000 0.744 70 L CB -0.675 41.503 42.059 0.198 0.000 0.895 70 L HN -0.056 nan 8.230 nan 0.000 0.433 71 E N 0.165 120.370 120.200 0.008 0.000 2.114 71 E HA -0.278 4.073 4.350 0.000 0.000 0.199 71 E C 2.330 178.894 176.600 -0.060 0.000 1.008 71 E CA 2.152 58.542 56.400 -0.016 0.000 0.810 71 E CB -0.639 29.056 29.700 -0.009 0.000 0.739 71 E HN 0.615 nan 8.360 nan 0.000 0.456 72 I N 0.235 120.776 120.570 -0.048 0.000 2.353 72 I HA -0.216 3.954 4.170 0.000 0.000 0.248 72 I C 2.462 178.532 176.117 -0.079 0.000 1.119 72 I CA 0.759 62.024 61.300 -0.058 0.000 1.417 72 I CB -0.157 37.822 38.000 -0.036 0.000 1.078 72 I HN 0.060 nan 8.210 nan 0.000 0.421 73 M N -0.122 119.439 119.600 -0.065 0.000 2.156 73 M HA -0.128 4.352 4.480 0.000 0.000 0.264 73 M C 2.468 178.697 176.300 -0.119 0.000 1.067 73 M CA 1.807 57.065 55.300 -0.069 0.000 1.131 73 M CB -1.324 31.254 32.600 -0.037 0.000 1.368 73 M HN 0.195 nan 8.290 nan 0.000 0.416 74 T N 0.349 114.813 114.554 -0.149 0.000 2.665 74 T HA -0.210 4.141 4.350 0.000 0.000 0.268 74 T C 1.931 176.307 174.700 -0.539 0.000 1.035 74 T CA 1.728 63.671 62.100 -0.262 0.000 1.151 74 T CB -0.151 68.584 68.868 -0.223 0.000 0.862 74 T HN 0.329 nan 8.240 nan 0.000 0.438 75 K N 0.826 120.914 120.400 -0.520 0.000 2.057 75 K HA -0.082 4.238 4.320 0.000 0.000 0.206 75 K C 2.472 178.919 176.600 -0.255 0.000 1.050 75 K CA 1.109 57.071 56.287 -0.543 0.000 0.935 75 K CB -0.028 32.315 32.500 -0.263 0.000 0.715 75 K HN 0.348 nan 8.250 nan 0.000 0.439 76 R N 0.122 120.529 120.500 -0.155 0.000 2.235 76 R HA -0.010 4.331 4.340 0.000 0.000 0.213 76 R C 1.453 177.716 176.300 -0.062 0.000 1.059 76 R CA 1.569 57.622 56.100 -0.079 0.000 0.997 76 R CB -0.165 30.104 30.300 -0.052 0.000 0.884 76 R HN 0.088 nan 8.270 nan 0.000 0.462 77 S N -0.029 115.617 115.700 -0.089 0.000 2.631 77 S HA 0.023 4.493 4.470 0.000 0.000 0.217 77 S C 0.249 174.844 174.600 -0.010 0.000 0.958 77 S CA 0.042 58.215 58.200 -0.046 0.000 0.920 77 S CB -0.470 62.700 63.200 -0.051 0.000 0.776 77 S HN 0.635 nan 8.310 nan 0.000 0.517 78 N N 0.940 119.636 118.700 -0.007 0.000 2.725 78 N HA -0.262 4.478 4.740 0.000 0.000 0.251 78 N C -1.061 174.630 175.510 0.301 0.000 1.031 78 N CA 0.672 53.816 53.050 0.158 0.000 0.720 78 N CB -2.068 36.491 38.487 0.120 0.000 0.930 78 N HN 0.577 nan 8.380 nan 0.000 0.543 79 Y N -3.775 116.526 120.300 0.001 0.000 3.389 79 Y HA -0.286 4.264 4.550 0.001 0.000 0.213 79 Y C 0.527 176.424 175.900 -0.004 0.000 1.272 79 Y CA 0.989 59.088 58.100 -0.000 0.000 1.444 79 Y CB -2.595 35.862 38.460 -0.003 0.000 1.445 79 Y HN 0.187 nan 8.280 nan 0.000 0.583 80 T N 3.688 118.293 114.554 0.084 0.000 2.769 80 T HA 0.244 4.594 4.350 0.000 0.000 0.293 80 T C -1.131 173.594 174.700 0.042 0.000 0.931 80 T CA -0.813 61.319 62.100 0.053 0.000 1.139 80 T CB 0.653 69.536 68.868 0.025 0.000 0.881 80 T HN 0.205 nan 8.240 nan 0.000 0.532 81 P HA 0.393 nan 4.420 nan 0.000 0.278 81 P C -0.102 177.211 177.300 0.021 0.000 1.258 81 P CA -0.763 62.354 63.100 0.027 0.000 0.811 81 P CB 1.107 32.816 31.700 0.015 0.000 1.063 82 I N 0.455 121.038 120.570 0.022 0.000 2.575 82 I HA 0.063 4.233 4.170 0.000 0.000 0.285 82 I C 0.056 176.198 176.117 0.042 0.000 1.085 82 I CA 0.075 61.396 61.300 0.034 0.000 1.403 82 I CB 0.704 38.732 38.000 0.047 0.000 1.409 82 I HN 0.263 nan 8.210 nan 0.000 0.557 83 T N 6.943 121.526 114.554 0.048 0.000 2.727 83 T HA 0.206 4.556 4.350 0.000 0.000 0.298 83 T C -0.064 174.689 174.700 0.089 0.000 0.942 83 T CA -0.508 61.623 62.100 0.053 0.000 0.997 83 T CB -0.256 68.635 68.868 0.038 0.000 0.917 83 T HN 0.496 nan 8.240 nan 0.000 0.487 84 N N 2.370 121.140 118.700 0.118 0.000 2.353 84 N HA 0.090 4.830 4.740 0.000 0.000 0.248 84 N C -0.587 175.021 175.510 0.164 0.000 1.240 84 N CA 0.103 53.276 53.050 0.204 0.000 0.862 84 N CB 0.589 39.219 38.487 0.239 0.000 1.086 84 N HN 0.281 nan 8.380 nan 0.000 0.453 85 V N 4.662 124.680 119.914 0.173 0.000 2.419 85 V HA 0.285 4.405 4.120 0.000 0.000 0.287 85 V C -2.062 174.020 176.094 -0.020 0.000 1.017 85 V CA -1.469 60.870 62.300 0.064 0.000 0.844 85 V CB 2.100 33.947 31.823 0.040 0.000 1.011 85 V HN 0.607 nan 8.190 nan 0.000 0.429 86 P HA 0.238 nan 4.420 nan 0.000 0.269 86 P C -2.734 174.449 177.300 -0.195 0.000 1.215 86 P CA -1.212 61.784 63.100 -0.173 0.000 0.780 86 P CB 0.608 32.273 31.700 -0.059 0.000 0.898 87 P HA 0.284 nan 4.420 nan 0.000 0.288 87 P C -0.565 176.634 177.300 -0.167 0.000 1.267 87 P CA -0.330 62.663 63.100 -0.177 0.000 0.815 87 P CB 1.172 32.669 31.700 -0.338 0.000 0.989 88 E N 1.098 121.201 120.200 -0.161 0.000 2.229 88 E HA 0.342 4.692 4.350 0.000 0.000 0.283 88 E C -0.446 176.018 176.600 -0.228 0.000 1.030 88 E CA -0.768 55.530 56.400 -0.170 0.000 0.836 88 E CB 1.138 30.736 29.700 -0.170 0.000 1.068 88 E HN 0.212 nan 8.360 nan 0.000 0.401 89 V N 3.048 122.855 119.914 -0.178 0.000 2.581 89 V HA 0.456 4.577 4.120 0.000 0.000 0.303 89 V C -0.065 175.973 176.094 -0.093 0.000 1.041 89 V CA -0.535 61.659 62.300 -0.176 0.000 0.907 89 V CB 2.075 33.795 31.823 -0.173 0.000 0.994 89 V HN 0.702 nan 8.190 nan 0.000 0.442 90 T N 3.038 117.569 114.554 -0.038 0.000 2.993 90 T HA 0.544 4.895 4.350 0.000 0.000 0.312 90 T C -0.950 173.813 174.700 0.106 0.000 1.115 90 T CA -0.416 61.721 62.100 0.061 0.000 1.027 90 T CB 1.916 70.868 68.868 0.140 0.000 1.116 90 T HN 0.342 nan 8.240 nan 0.000 0.464 91 V N 4.825 124.821 119.914 0.136 0.000 2.417 91 V HA 0.766 4.887 4.120 0.000 0.000 0.291 91 V C -0.863 175.351 176.094 0.201 0.000 1.024 91 V CA -0.734 61.673 62.300 0.179 0.000 0.861 91 V CB 1.015 32.971 31.823 0.222 0.000 0.985 91 V HN 0.746 nan 8.190 nan 0.000 0.436 92 L N 2.600 123.910 121.223 0.145 0.000 2.479 92 L HA 0.928 5.268 4.340 0.000 0.000 0.255 92 L C 0.103 176.967 176.870 -0.009 0.000 1.026 92 L CA -0.631 54.276 54.840 0.112 0.000 0.842 92 L CB 1.587 43.731 42.059 0.141 0.000 1.444 92 L HN 0.616 nan 8.230 nan 0.000 0.409 93 T N -3.426 111.111 114.554 -0.028 0.000 2.897 93 T HA 0.340 4.690 4.350 0.000 0.000 0.278 93 T C 0.599 175.316 174.700 0.029 0.000 0.981 93 T CA 0.042 62.103 62.100 -0.065 0.000 0.973 93 T CB 1.039 69.874 68.868 -0.054 0.000 1.092 93 T HN 0.728 nan 8.240 nan 0.000 0.543 94 N N 0.108 118.826 118.700 0.030 0.000 2.216 94 N HA 0.028 4.768 4.740 0.000 0.000 0.183 94 N C 0.016 175.545 175.510 0.030 0.000 1.017 94 N CA 0.928 53.999 53.050 0.036 0.000 0.861 94 N CB 0.162 38.657 38.487 0.013 0.000 0.986 94 N HN 0.799 nan 8.380 nan 0.000 0.428 95 S N -1.611 114.109 115.700 0.034 0.000 2.643 95 S HA 0.458 4.928 4.470 0.000 0.000 0.270 95 S C -3.001 171.641 174.600 0.070 0.000 1.166 95 S CA -1.377 56.847 58.200 0.040 0.000 0.815 95 S CB 1.389 64.598 63.200 0.016 0.000 1.139 95 S HN -0.031 nan 8.310 nan 0.000 0.472 96 P HA 0.184 nan 4.420 nan 0.000 0.265 96 P C 0.064 177.446 177.300 0.135 0.000 1.193 96 P CA -0.124 63.047 63.100 0.117 0.000 0.765 96 P CB 0.153 31.910 31.700 0.097 0.000 0.823 97 V N 0.745 120.797 119.914 0.229 0.000 2.583 97 V HA 0.396 4.516 4.120 0.000 0.000 0.287 97 V C 0.017 176.262 176.094 0.252 0.000 1.051 97 V CA -0.266 62.190 62.300 0.260 0.000 1.010 97 V CB 0.442 32.561 31.823 0.493 0.000 0.988 97 V HN 0.423 nan 8.190 nan 0.000 0.478 98 E N 4.294 124.564 120.200 0.117 0.000 2.210 98 E HA 0.541 4.891 4.350 0.000 0.000 0.266 98 E C -0.852 175.728 176.600 -0.033 0.000 0.883 98 E CA -0.797 55.641 56.400 0.063 0.000 0.761 98 E CB 2.182 31.899 29.700 0.029 0.000 1.156 98 E HN 0.802 nan 8.360 nan 0.000 0.412 99 L N 3.865 125.018 121.223 -0.117 0.000 2.525 99 L HA 0.070 4.410 4.340 0.000 0.000 0.278 99 L C 0.599 177.399 176.870 -0.118 0.000 1.218 99 L CA 0.041 54.762 54.840 -0.198 0.000 0.878 99 L CB 0.117 42.003 42.059 -0.288 0.000 1.127 99 L HN 0.596 nan 8.230 nan 0.000 0.492 100 R N 1.040 121.473 120.500 -0.112 0.000 3.651 100 R HA -0.143 4.197 4.340 0.000 0.000 0.292 100 R C -0.767 175.477 176.300 -0.094 0.000 1.161 100 R CA 0.603 56.650 56.100 -0.089 0.000 0.787 100 R CB -1.811 28.448 30.300 -0.068 0.000 1.249 100 R HN 0.617 nan 8.270 nan 0.000 0.476 101 E N 0.200 120.328 120.200 -0.120 0.000 2.199 101 E HA 0.394 4.744 4.350 0.000 0.000 0.265 101 E C -2.401 174.079 176.600 -0.199 0.000 0.882 101 E CA -2.342 53.984 56.400 -0.122 0.000 0.759 101 E CB 1.915 31.561 29.700 -0.090 0.000 1.148 101 E HN -0.134 nan 8.360 nan 0.000 0.412 102 P HA 0.033 nan 4.420 nan 0.000 0.266 102 P C -0.186 176.920 177.300 -0.324 0.000 1.193 102 P CA 0.295 63.232 63.100 -0.271 0.000 0.770 102 P CB 0.652 32.243 31.700 -0.181 0.000 0.836 103 N N 0.755 119.151 118.700 -0.506 0.000 3.243 103 N HA 0.509 5.249 4.740 0.000 0.000 0.280 103 N C -2.015 173.307 175.510 -0.314 0.000 1.545 103 N CA -0.419 52.375 53.050 -0.427 0.000 0.854 103 N CB 1.708 39.878 38.487 -0.528 0.000 1.612 103 N HN -0.009 nan 8.380 nan 0.000 0.577 104 V N 1.417 121.288 119.914 -0.071 0.000 2.760 104 V HA 0.535 4.655 4.120 0.000 0.000 0.309 104 V C -0.435 175.663 176.094 0.007 0.000 1.077 104 V CA -0.693 61.615 62.300 0.013 0.000 0.910 104 V CB 2.002 33.822 31.823 -0.005 0.000 1.008 104 V HN 0.475 nan 8.190 nan 0.000 0.424 105 L N 5.011 126.100 121.223 -0.224 0.000 2.295 105 L HA 0.623 4.963 4.340 0.000 0.000 0.285 105 L C -0.767 176.013 176.870 -0.151 0.000 1.035 105 L CA -0.319 54.257 54.840 -0.440 0.000 0.806 105 L CB 1.593 43.041 42.059 -1.017 0.000 1.214 105 L HN 0.498 nan 8.230 nan 0.000 0.426 106 I N 2.651 123.264 120.570 0.071 0.000 2.378 106 I HA 0.262 4.432 4.170 0.000 0.000 0.291 106 I C -0.520 175.770 176.117 0.288 0.000 0.992 106 I CA -0.395 60.990 61.300 0.142 0.000 1.154 106 I CB 1.914 39.972 38.000 0.097 0.000 1.315 106 I HN 0.514 nan 8.210 nan 0.000 0.448 107 c N 7.641 126.423 118.600 0.303 0.000 2.264 107 c HA 0.466 5.036 4.570 0.000 0.000 0.322 107 c C -0.385 173.773 174.090 0.113 0.000 1.210 107 c CA -0.603 55.777 56.329 0.086 0.000 1.539 107 c CB -0.451 41.881 42.510 -0.297 0.000 2.167 107 c HN 0.615 nan 8.230 nan 0.000 0.463 108 F N 7.700 127.593 119.950 -0.096 0.000 2.404 108 F HA 0.664 5.192 4.527 0.001 0.000 0.358 108 F C -0.350 175.310 175.800 -0.234 0.000 1.120 108 F CA -1.391 56.455 58.000 -0.255 0.000 1.144 108 F CB 0.467 39.357 39.000 -0.184 0.000 1.133 108 F HN 0.477 nan 8.300 nan 0.000 0.495 109 I N 6.000 126.388 120.570 -0.304 0.000 2.339 109 I HA 0.308 4.478 4.170 0.000 0.000 0.290 109 I C -0.476 175.410 176.117 -0.385 0.000 0.994 109 I CA -0.226 60.882 61.300 -0.321 0.000 1.191 109 I CB 1.373 39.253 38.000 -0.200 0.000 1.343 109 I HN 0.474 nan 8.210 nan 0.000 0.458 110 D N 4.069 124.208 120.400 -0.436 0.000 2.531 110 D HA 0.398 5.039 4.640 0.000 0.000 0.244 110 D C -0.744 175.476 176.300 -0.133 0.000 1.090 110 D CA -0.784 52.957 54.000 -0.431 0.000 0.989 110 D CB 1.376 41.668 40.800 -0.847 0.000 1.433 110 D HN 0.326 nan 8.370 nan 0.000 0.492 111 K N 0.367 120.657 120.400 -0.183 0.000 3.490 111 K HA -0.197 4.123 4.320 0.000 0.000 0.273 111 K C -0.747 175.813 176.600 -0.067 0.000 0.916 111 K CA 0.768 56.968 56.287 -0.146 0.000 0.718 111 K CB -1.705 30.721 32.500 -0.123 0.000 1.477 111 K HN 0.347 nan 8.250 nan 0.000 0.452 112 F N -2.798 117.075 119.950 -0.127 0.000 2.631 112 F HA 0.852 5.379 4.527 0.001 0.000 0.328 112 F C -0.129 175.686 175.800 0.025 0.000 1.067 112 F CA -0.988 56.904 58.000 -0.180 0.000 0.969 112 F CB 2.442 41.189 39.000 -0.421 0.000 1.332 112 F HN -0.134 nan 8.300 nan 0.000 0.490 113 T N 1.791 116.524 114.554 0.298 0.000 3.003 113 T HA 0.387 4.737 4.350 0.000 0.000 0.354 113 T C -3.221 171.714 174.700 0.393 0.000 1.651 113 T CA -1.019 61.276 62.100 0.325 0.000 1.103 113 T CB 1.761 70.753 68.868 0.206 0.000 1.450 113 T HN 0.656 nan 8.240 nan 0.000 0.484 114 P HA 0.307 nan 4.420 nan 0.000 0.273 114 P C -2.670 174.540 177.300 -0.149 0.000 1.250 114 P CA -1.311 61.811 63.100 0.037 0.000 0.793 114 P CB -0.251 31.477 31.700 0.046 0.000 1.011 115 P HA 0.133 nan 4.420 nan 0.000 0.231 115 P C -0.869 175.769 177.300 -1.105 0.000 1.811 115 P CA 0.054 62.265 63.100 -1.482 0.000 1.051 115 P CB -0.141 29.878 31.700 -2.802 0.000 1.951 116 V N 2.611 122.235 119.914 -0.484 0.000 2.752 116 V HA 0.459 4.579 4.120 0.000 0.000 0.302 116 V C -0.370 175.491 176.094 -0.387 0.000 1.133 116 V CA -0.785 61.304 62.300 -0.351 0.000 0.919 116 V CB 2.660 34.136 31.823 -0.580 0.000 1.026 116 V HN 0.177 nan 8.190 nan 0.000 0.429 117 V N 4.518 124.319 119.914 -0.188 0.000 3.077 117 V HA 0.581 4.701 4.120 0.000 0.000 0.299 117 V C -1.374 174.582 176.094 -0.230 0.000 1.276 117 V CA -0.503 61.618 62.300 -0.298 0.000 0.993 117 V CB 2.899 34.513 31.823 -0.349 0.000 1.076 117 V HN 1.008 nan 8.190 nan 0.000 0.434 118 N N 2.626 121.165 118.700 -0.270 0.000 2.361 118 N HA 0.841 5.582 4.740 0.000 0.000 0.302 118 N C -1.512 173.838 175.510 -0.266 0.000 1.074 118 N CA -0.583 52.345 53.050 -0.203 0.000 0.850 118 N CB 2.349 40.735 38.487 -0.169 0.000 1.228 118 N HN 0.475 nan 8.380 nan 0.000 0.491 119 V N 0.887 120.631 119.914 -0.283 0.000 2.841 119 V HA 0.610 4.730 4.120 0.000 0.000 0.310 119 V C -0.650 175.269 176.094 -0.292 0.000 1.090 119 V CA -0.535 61.508 62.300 -0.428 0.000 0.930 119 V CB 2.183 33.483 31.823 -0.873 0.000 1.014 119 V HN 0.716 nan 8.190 nan 0.000 0.425 120 T N 1.820 116.188 114.554 -0.310 0.000 2.952 120 T HA 0.443 4.794 4.350 0.000 0.000 0.305 120 T C -1.416 173.159 174.700 -0.209 0.000 1.064 120 T CA -0.461 61.548 62.100 -0.151 0.000 1.008 120 T CB 1.399 70.223 68.868 -0.073 0.000 1.078 120 T HN 0.555 nan 8.240 nan 0.000 0.459 121 W N 2.744 124.065 121.300 0.036 0.000 2.335 121 W HA 0.642 5.302 4.660 0.000 0.000 0.307 121 W C -0.566 176.010 176.519 0.096 0.000 1.117 121 W CA -0.779 56.607 57.345 0.069 0.000 1.228 121 W CB 0.762 30.273 29.460 0.084 0.000 1.240 121 W HN 0.340 nan 8.180 nan 0.000 0.468 122 L N 4.649 126.075 121.223 0.338 0.000 2.313 122 L HA 0.542 4.882 4.340 0.000 0.000 0.283 122 L C 0.243 177.265 176.870 0.253 0.000 1.013 122 L CA -1.047 53.933 54.840 0.233 0.000 0.816 122 L CB 1.407 43.547 42.059 0.135 0.000 1.236 122 L HN 0.321 nan 8.230 nan 0.000 0.419 123 R N 4.005 124.597 120.500 0.153 0.000 2.265 123 R HA 0.248 4.589 4.340 0.000 0.000 0.328 123 R C -0.342 175.911 176.300 -0.079 0.000 0.969 123 R CA -0.440 55.611 56.100 -0.082 0.000 0.832 123 R CB 0.607 30.880 30.300 -0.046 0.000 1.139 123 R HN 0.736 nan 8.270 nan 0.000 0.457 124 N N 3.279 121.904 118.700 -0.126 0.000 2.710 124 N HA -0.230 4.511 4.740 0.000 0.000 0.249 124 N C 0.687 176.200 175.510 0.004 0.000 1.059 124 N CA 1.598 54.621 53.050 -0.046 0.000 0.720 124 N CB -1.095 37.361 38.487 -0.051 0.000 0.983 124 N HN 1.085 nan 8.380 nan 0.000 0.544 125 G N -1.803 107.015 108.800 0.030 0.000 2.253 125 G HA2 -0.375 3.585 3.960 0.000 0.000 0.251 125 G HA3 -0.375 3.585 3.960 0.000 0.000 0.251 125 G C -0.025 174.902 174.900 0.045 0.000 0.998 125 G CA 0.884 46.007 45.100 0.039 0.000 0.621 125 G HN 0.628 nan 8.290 nan 0.000 0.524 126 K N 1.169 121.598 120.400 0.048 0.000 2.130 126 K HA 0.640 4.961 4.320 0.000 0.000 0.268 126 K C -2.870 173.784 176.600 0.089 0.000 0.983 126 K CA -2.323 53.999 56.287 0.058 0.000 0.893 126 K CB 1.508 34.037 32.500 0.048 0.000 1.066 126 K HN 0.009 nan 8.250 nan 0.000 0.450 127 P HA -0.004 nan 4.420 nan 0.000 0.268 127 P C -0.945 176.439 177.300 0.140 0.000 1.205 127 P CA -0.253 62.918 63.100 0.119 0.000 0.771 127 P CB 0.636 32.389 31.700 0.088 0.000 0.858 128 V N 3.136 123.169 119.914 0.197 0.000 2.555 128 V HA 0.360 4.480 4.120 0.000 0.000 0.302 128 V C 0.699 176.899 176.094 0.177 0.000 1.038 128 V CA -0.161 62.247 62.300 0.179 0.000 0.887 128 V CB 1.752 33.702 31.823 0.211 0.000 0.991 128 V HN 0.525 nan 8.190 nan 0.000 0.434 129 T N -0.005 114.625 114.554 0.127 0.000 3.016 129 T HA 0.061 4.411 4.350 0.000 0.000 0.271 129 T C 0.693 175.446 174.700 0.088 0.000 0.968 129 T CA 0.225 62.397 62.100 0.120 0.000 0.891 129 T CB 0.266 69.194 68.868 0.099 0.000 1.149 129 T HN 0.797 nan 8.240 nan 0.000 0.524 130 T N 0.901 115.497 114.554 0.069 0.000 2.752 130 T HA 0.499 4.849 4.350 0.000 0.000 0.295 130 T C 1.569 176.283 174.700 0.023 0.000 0.923 130 T CA 0.298 62.425 62.100 0.044 0.000 1.112 130 T CB 0.735 69.626 68.868 0.039 0.000 0.884 130 T HN 0.421 nan 8.240 nan 0.000 0.525 131 G N 2.256 111.067 108.800 0.018 0.000 2.225 131 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 131 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 131 G C 0.277 175.182 174.900 0.007 0.000 0.988 131 G CA -0.082 45.016 45.100 -0.003 0.000 0.625 131 G HN 1.917 nan 8.290 nan 0.000 0.527 132 V N -0.180 119.759 119.914 0.043 0.000 2.493 132 V HA 0.658 4.778 4.120 0.000 0.000 0.292 132 V C 0.512 176.678 176.094 0.119 0.000 1.016 132 V CA 0.493 62.855 62.300 0.103 0.000 1.097 132 V CB 1.157 33.104 31.823 0.206 0.000 0.947 132 V HN 1.060 nan 8.190 nan 0.000 0.479 133 S N 3.705 119.495 115.700 0.149 0.000 2.648 133 S HA 0.818 5.289 4.470 0.000 0.000 0.305 133 S C -0.578 174.136 174.600 0.190 0.000 1.094 133 S CA -0.141 58.135 58.200 0.126 0.000 0.983 133 S CB 1.634 64.869 63.200 0.058 0.000 1.101 133 S HN 1.224 nan 8.310 nan 0.000 0.514 134 E N -0.203 120.035 120.200 0.064 0.000 2.416 134 E HA 0.508 4.858 4.350 0.000 0.000 0.280 134 E C -1.020 175.553 176.600 -0.045 0.000 1.055 134 E CA -1.059 55.229 56.400 -0.187 0.000 0.825 134 E CB 0.985 30.205 29.700 -0.801 0.000 1.312 134 E HN 0.585 nan 8.360 nan 0.000 0.452 135 T N -1.398 113.150 114.554 -0.010 0.000 2.922 135 T HA 0.613 4.963 4.350 0.000 0.000 0.281 135 T C -0.273 174.371 174.700 -0.093 0.000 1.005 135 T CA -0.620 61.515 62.100 0.058 0.000 0.982 135 T CB 1.609 70.615 68.868 0.230 0.000 1.158 135 T HN 0.370 nan 8.240 nan 0.000 0.566 136 V N 0.112 119.964 119.914 -0.103 0.000 3.109 136 V HA 0.519 4.640 4.120 0.000 0.000 0.317 136 V C -0.553 175.512 176.094 -0.048 0.000 1.074 136 V CA -1.198 60.980 62.300 -0.203 0.000 1.033 136 V CB 0.854 32.487 31.823 -0.317 0.000 1.111 136 V HN 0.812 nan 8.190 nan 0.000 0.458 137 F N 4.201 124.264 119.950 0.188 0.000 2.541 137 F HA 0.282 4.809 4.527 0.000 0.000 0.378 137 F C 0.471 176.443 175.800 0.287 0.000 1.068 137 F CA 0.234 58.382 58.000 0.247 0.000 1.199 137 F CB -0.125 38.969 39.000 0.157 0.000 1.091 137 F HN 0.132 nan 8.300 nan 0.000 0.555 138 L N 6.080 127.551 121.223 0.413 0.000 2.343 138 L HA 0.472 4.812 4.340 0.000 0.000 0.275 138 L C -2.080 174.940 176.870 0.249 0.000 1.056 138 L CA -2.239 52.781 54.840 0.301 0.000 0.804 138 L CB 1.125 43.355 42.059 0.285 0.000 1.203 138 L HN 0.346 nan 8.230 nan 0.000 0.440 139 P HA 0.280 nan 4.420 nan 0.000 0.274 139 P C -1.174 176.045 177.300 -0.135 0.000 1.237 139 P CA -0.449 62.613 63.100 -0.064 0.000 0.793 139 P CB 1.169 32.839 31.700 -0.050 0.000 0.977 140 R N 0.555 120.887 120.500 -0.279 0.000 2.744 140 R HA 0.224 4.565 4.340 0.000 0.000 0.279 140 R C 1.345 177.436 176.300 -0.348 0.000 0.977 140 R CA -0.669 55.279 56.100 -0.253 0.000 0.906 140 R CB 1.483 31.623 30.300 -0.266 0.000 1.197 140 R HN 0.418 nan 8.270 nan 0.000 0.463 141 E N 0.862 120.882 120.200 -0.300 0.000 2.171 141 E HA -0.242 4.108 4.350 0.000 0.000 0.197 141 E C 0.567 176.781 176.600 -0.644 0.000 0.997 141 E CA 1.819 57.987 56.400 -0.387 0.000 0.810 141 E CB 0.032 29.593 29.700 -0.231 0.000 0.738 141 E HN 0.579 nan 8.360 nan 0.000 0.467 142 D N -0.991 119.128 120.400 -0.467 0.000 2.363 142 D HA -0.097 4.543 4.640 0.000 0.000 0.226 142 D C -0.330 175.736 176.300 -0.390 0.000 1.020 142 D CA 0.276 54.041 54.000 -0.391 0.000 0.892 142 D CB -0.466 40.206 40.800 -0.214 0.000 0.900 142 D HN 0.332 nan 8.370 nan 0.000 0.531 143 H N -2.237 116.682 119.070 -0.251 0.000 3.109 143 H HA -0.135 4.421 4.556 0.000 0.000 0.245 143 H C -0.144 174.865 175.328 -0.531 0.000 1.187 143 H CA 0.555 56.394 56.048 -0.350 0.000 1.136 143 H CB -1.898 27.728 29.762 -0.227 0.000 1.243 143 H HN 0.253 nan 8.280 nan 0.000 0.328 144 L N -0.714 120.221 121.223 -0.480 0.000 2.492 144 L HA 0.623 4.963 4.340 0.000 0.000 0.263 144 L C 0.471 176.829 176.870 -0.854 0.000 1.062 144 L CA -0.943 53.584 54.840 -0.522 0.000 0.817 144 L CB 0.557 42.446 42.059 -0.284 0.000 1.441 144 L HN -0.082 nan 8.230 nan 0.000 0.493 145 F N -0.968 118.660 119.950 -0.537 0.000 2.613 145 F HA 0.708 5.235 4.527 0.000 0.000 0.342 145 F C 0.001 175.424 175.800 -0.628 0.000 1.066 145 F CA -0.720 56.940 58.000 -0.567 0.000 1.002 145 F CB 1.583 40.175 39.000 -0.680 0.000 1.319 145 F HN 0.215 nan 8.300 nan 0.000 0.495 146 R N 1.102 121.566 120.500 -0.061 0.000 2.774 146 R HA 0.703 5.043 4.340 0.000 0.000 0.272 146 R C -1.875 174.563 176.300 0.230 0.000 1.000 146 R CA -0.834 55.279 56.100 0.022 0.000 0.906 146 R CB 2.379 32.750 30.300 0.118 0.000 1.227 146 R HN 0.752 nan 8.270 nan 0.000 0.468 147 K N 2.045 122.557 120.400 0.186 0.000 2.587 147 K HA 0.454 4.775 4.320 0.000 0.000 0.276 147 K C -2.012 174.628 176.600 0.067 0.000 0.956 147 K CA -0.528 55.898 56.287 0.231 0.000 0.857 147 K CB 1.178 33.853 32.500 0.292 0.000 1.431 147 K HN 0.306 nan 8.250 nan 0.000 0.420 148 F N 0.779 120.884 119.950 0.257 0.000 2.599 148 F HA 0.524 5.051 4.527 0.001 0.000 0.311 148 F C -0.511 175.313 175.800 0.041 0.000 1.076 148 F CA -0.565 57.504 58.000 0.116 0.000 0.937 148 F CB 2.172 41.115 39.000 -0.095 0.000 1.282 148 F HN 0.494 nan 8.300 nan 0.000 0.460 149 H N -0.111 118.929 119.070 -0.051 0.000 2.930 149 H HA 0.637 5.193 4.556 0.001 0.000 0.371 149 H C -1.654 173.724 175.328 0.083 0.000 1.169 149 H CA -1.055 55.071 56.048 0.130 0.000 1.157 149 H CB 1.840 31.697 29.762 0.158 0.000 1.789 149 H HN 0.442 nan 8.280 nan 0.000 0.547 150 Y N 1.139 121.696 120.300 0.429 0.000 2.545 150 Y HA 0.516 5.066 4.550 0.000 0.000 0.348 150 Y C -1.113 174.681 175.900 -0.177 0.000 1.002 150 Y CA -1.121 57.070 58.100 0.151 0.000 1.039 150 Y CB 1.962 40.445 38.460 0.038 0.000 1.271 150 Y HN 0.415 nan 8.280 nan 0.000 0.467 151 L N 4.604 125.554 121.223 -0.454 0.000 2.518 151 L HA 0.648 4.988 4.340 0.000 0.000 0.262 151 L C -3.137 173.494 176.870 -0.399 0.000 0.982 151 L CA -2.188 52.235 54.840 -0.695 0.000 0.873 151 L CB 1.726 42.815 42.059 -1.617 0.000 1.198 151 L HN 0.252 nan 8.230 nan 0.000 0.427 152 P HA 0.303 nan 4.420 nan 0.000 0.267 152 P C -1.357 175.910 177.300 -0.055 0.000 1.205 152 P CA 0.339 63.376 63.100 -0.105 0.000 0.765 152 P CB 0.284 31.927 31.700 -0.095 0.000 0.828 153 F N 2.707 122.494 119.950 -0.272 0.000 2.664 153 F HA 0.732 5.259 4.527 0.000 0.000 0.317 153 F C -2.116 173.607 175.800 -0.127 0.000 1.108 153 F CA -1.845 56.023 58.000 -0.219 0.000 0.957 153 F CB 0.755 39.516 39.000 -0.399 0.000 1.365 153 F HN 0.022 nan 8.300 nan 0.000 0.475 154 L N 3.413 124.509 121.223 -0.211 0.000 2.294 154 L HA 0.672 5.013 4.340 0.000 0.000 0.283 154 L C -2.775 174.024 176.870 -0.118 0.000 1.015 154 L CA -2.787 51.901 54.840 -0.255 0.000 0.831 154 L CB 0.918 42.929 42.059 -0.080 0.000 1.217 154 L HN 0.397 nan 8.230 nan 0.000 0.420 155 P HA 0.254 nan 4.420 nan 0.000 0.264 155 P C -1.114 176.218 177.300 0.053 0.000 1.193 155 P CA 0.193 63.349 63.100 0.093 0.000 0.763 155 P CB 0.757 32.475 31.700 0.030 0.000 0.810 156 S N 0.232 116.011 115.700 0.132 0.000 2.638 156 S HA 0.452 4.922 4.470 0.000 0.000 0.274 156 S C 0.649 175.261 174.600 0.021 0.000 1.157 156 S CA -0.211 57.997 58.200 0.014 0.000 0.826 156 S CB 1.010 64.248 63.200 0.064 0.000 1.139 156 S HN 0.371 nan 8.310 nan 0.000 0.474 157 T N -1.891 112.650 114.554 -0.022 0.000 3.129 157 T HA 0.262 4.613 4.350 0.000 0.000 0.251 157 T C 0.881 175.633 174.700 0.086 0.000 1.117 157 T CA 0.499 62.639 62.100 0.067 0.000 1.034 157 T CB -0.200 68.704 68.868 0.060 0.000 0.968 157 T HN 0.500 nan 8.240 nan 0.000 0.526 158 E N 1.556 121.797 120.200 0.068 0.000 2.170 158 E HA 0.111 4.462 4.350 0.000 0.000 0.191 158 E C 0.252 176.878 176.600 0.043 0.000 0.981 158 E CA 0.533 56.965 56.400 0.052 0.000 0.830 158 E CB 0.094 29.817 29.700 0.038 0.000 0.775 158 E HN 0.610 nan 8.360 nan 0.000 0.470 159 D N -0.339 120.096 120.400 0.058 0.000 2.268 159 D HA 0.309 4.949 4.640 0.000 0.000 0.249 159 D C -0.177 176.083 176.300 -0.067 0.000 1.008 159 D CA -0.529 53.443 54.000 -0.045 0.000 0.939 159 D CB 2.181 42.911 40.800 -0.116 0.000 1.170 159 D HN -0.065 nan 8.370 nan 0.000 0.468 160 V N -1.367 118.425 119.914 -0.202 0.000 2.914 160 V HA 0.719 4.839 4.120 0.000 0.000 0.314 160 V C -1.544 174.362 176.094 -0.313 0.000 1.084 160 V CA -0.651 61.573 62.300 -0.126 0.000 0.963 160 V CB 1.502 33.370 31.823 0.076 0.000 1.025 160 V HN 0.477 nan 8.190 nan 0.000 0.432 161 Y N 0.260 120.587 120.300 0.044 0.000 2.605 161 Y HA 0.819 5.370 4.550 0.001 0.000 0.343 161 Y C -0.252 175.734 175.900 0.144 0.000 1.036 161 Y CA -0.744 57.440 58.100 0.141 0.000 1.065 161 Y CB 2.364 40.932 38.460 0.180 0.000 1.288 161 Y HN 0.742 nan 8.280 nan 0.000 0.481 162 D N -0.116 120.524 120.400 0.401 0.000 2.602 162 D HA 0.294 4.934 4.640 0.000 0.000 0.236 162 D C -1.679 174.685 176.300 0.107 0.000 1.209 162 D CA -0.297 53.852 54.000 0.249 0.000 0.831 162 D CB 2.864 43.772 40.800 0.180 0.000 1.478 162 D HN 0.551 nan 8.370 nan 0.000 0.438 163 c N 1.932 120.448 118.600 -0.139 0.000 2.293 163 c HA 0.536 5.107 4.570 0.000 0.000 0.323 163 c C -0.146 173.754 174.090 -0.317 0.000 1.240 163 c CA -0.565 55.447 56.329 -0.528 0.000 1.497 163 c CB -0.247 41.831 42.510 -0.719 0.000 2.171 163 c HN 0.532 nan 8.230 nan 0.000 0.465 164 R N 5.116 125.441 120.500 -0.293 0.000 2.215 164 R HA 0.678 5.018 4.340 0.000 0.000 0.336 164 R C -1.295 174.850 176.300 -0.259 0.000 0.996 164 R CA -0.259 55.717 56.100 -0.206 0.000 0.847 164 R CB 0.940 31.164 30.300 -0.127 0.000 1.127 164 R HN 0.667 nan 8.270 nan 0.000 0.465 165 V N 4.481 124.247 119.914 -0.248 0.000 2.435 165 V HA 0.316 4.436 4.120 0.000 0.000 0.290 165 V C -0.334 175.631 176.094 -0.214 0.000 1.030 165 V CA -0.642 61.492 62.300 -0.276 0.000 0.881 165 V CB 1.749 33.388 31.823 -0.307 0.000 0.983 165 V HN 0.800 nan 8.190 nan 0.000 0.445 166 E N 3.884 123.948 120.200 -0.227 0.000 2.176 166 E HA 0.523 4.874 4.350 0.000 0.000 0.267 166 E C -1.108 175.333 176.600 -0.265 0.000 0.893 166 E CA -0.602 55.678 56.400 -0.201 0.000 0.761 166 E CB 2.154 31.743 29.700 -0.185 0.000 1.133 166 E HN 0.676 nan 8.360 nan 0.000 0.409 167 H N 2.699 121.572 119.070 -0.328 0.000 2.894 167 H HA 0.087 4.643 4.556 0.000 0.000 0.367 167 H C -0.289 174.907 175.328 -0.220 0.000 1.144 167 H CA -0.663 55.150 56.048 -0.392 0.000 1.180 167 H CB 1.029 30.585 29.762 -0.343 0.000 1.758 167 H HN 0.712 nan 8.280 nan 0.000 0.541 168 W N 2.587 123.607 121.300 -0.467 0.000 2.848 168 W HA 0.007 4.667 4.660 0.000 0.000 0.241 168 W C 1.530 178.049 176.519 0.001 0.000 1.289 168 W CA 1.086 58.317 57.345 -0.191 0.000 1.396 168 W CB -0.710 28.615 29.460 -0.224 0.000 1.138 168 W HN 0.738 nan 8.180 nan 0.000 0.677 169 G N -0.390 108.654 108.800 0.405 0.000 2.887 169 G HA2 0.193 4.154 3.960 0.000 0.000 0.211 169 G HA3 0.193 4.154 3.960 0.000 0.000 0.211 169 G C 0.408 175.401 174.900 0.155 0.000 1.152 169 G CA -0.229 45.047 45.100 0.293 0.000 0.769 169 G HN -0.042 nan 8.290 nan 0.000 0.541 170 L N 0.412 121.712 121.223 0.129 0.000 2.325 170 L HA 0.377 4.717 4.340 0.000 0.000 0.279 170 L C 0.499 177.396 176.870 0.045 0.000 1.054 170 L CA -0.781 54.088 54.840 0.049 0.000 0.804 170 L CB 1.765 43.828 42.059 0.007 0.000 1.200 170 L HN -0.118 nan 8.230 nan 0.000 0.436 171 D N 1.166 121.580 120.400 0.024 0.000 2.355 171 D HA 0.013 4.653 4.640 0.000 0.000 0.218 171 D C -0.101 176.206 176.300 0.011 0.000 1.004 171 D CA 0.545 54.558 54.000 0.021 0.000 0.880 171 D CB 0.449 41.257 40.800 0.013 0.000 0.911 171 D HN 0.671 nan 8.370 nan 0.000 0.528 172 E N -1.590 118.610 120.200 -0.000 0.000 2.388 172 E HA 0.411 4.762 4.350 0.000 0.000 0.281 172 E C -2.949 173.635 176.600 -0.028 0.000 1.046 172 E CA -1.646 54.747 56.400 -0.011 0.000 0.825 172 E CB 0.493 30.185 29.700 -0.013 0.000 1.243 172 E HN -0.291 nan 8.360 nan 0.000 0.438 173 P HA 0.013 nan 4.420 nan 0.000 0.266 173 P C -1.137 176.124 177.300 -0.065 0.000 1.193 173 P CA -0.366 62.697 63.100 -0.061 0.000 0.770 173 P CB 0.304 31.967 31.700 -0.061 0.000 0.836 174 L N 3.841 125.010 121.223 -0.089 0.000 2.294 174 L HA 0.395 4.735 4.340 0.000 0.000 0.283 174 L C -1.343 175.471 176.870 -0.093 0.000 1.015 174 L CA -0.468 54.320 54.840 -0.087 0.000 0.831 174 L CB 0.503 42.501 42.059 -0.102 0.000 1.217 174 L HN 0.106 nan 8.230 nan 0.000 0.420 175 L N 6.045 127.233 121.223 -0.059 0.000 2.264 175 L HA 0.503 4.843 4.340 0.000 0.000 0.289 175 L C -0.154 176.716 176.870 -0.001 0.000 1.044 175 L CA 0.002 54.822 54.840 -0.034 0.000 0.807 175 L CB 0.881 42.940 42.059 -0.000 0.000 1.192 175 L HN 0.425 nan 8.230 nan 0.000 0.425 176 K N 3.357 123.759 120.400 0.004 0.000 2.367 176 K HA 0.315 4.635 4.320 0.000 0.000 0.263 176 K C -0.488 176.205 176.600 0.154 0.000 1.000 176 K CA -0.457 55.862 56.287 0.054 0.000 0.891 176 K CB 1.192 33.695 32.500 0.005 0.000 1.117 176 K HN 0.558 nan 8.250 nan 0.000 0.443 177 H N 1.349 120.467 119.070 0.081 0.000 2.547 177 H HA 0.240 4.796 4.556 0.001 0.000 0.362 177 H C -1.003 174.468 175.328 0.238 0.000 1.181 177 H CA -0.141 55.987 56.048 0.133 0.000 1.376 177 H CB 1.003 30.799 29.762 0.056 0.000 1.488 177 H HN 0.617 nan 8.280 nan 0.000 0.583 178 W N 3.574 124.619 121.300 -0.425 0.000 3.439 178 W HA 0.234 4.894 4.660 0.001 0.000 0.323 178 W C -1.781 174.536 176.519 -0.337 0.000 1.174 178 W CA -0.464 56.740 57.345 -0.234 0.000 1.224 178 W CB 1.006 30.433 29.460 -0.055 0.000 1.348 178 W HN 0.696 nan 8.180 nan 0.000 0.498 179 E N 5.275 124.766 120.200 -1.183 0.000 2.381 179 E HA 0.257 4.607 4.350 0.000 0.000 0.286 179 E C -1.744 174.225 176.600 -1.052 0.000 0.960 179 E CA -1.066 54.840 56.400 -0.823 0.000 0.793 179 E CB 1.287 30.805 29.700 -0.303 0.000 1.225 179 E HN 0.291 nan 8.360 nan 0.000 0.420 180 F N 3.005 122.501 119.950 -0.756 0.000 2.612 180 F HA 0.144 4.671 4.527 0.000 0.000 0.389 180 F C -0.498 175.177 175.800 -0.208 0.000 1.055 180 F CA 1.014 58.813 58.000 -0.335 0.000 1.232 180 F CB 0.352 39.368 39.000 0.027 0.000 1.044 180 F HN 0.540 nan 8.300 nan 0.000 0.560 181 D N 0.000 119.874 120.400 -0.877 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.660 54.000 -0.567 0.000 0.868 181 D CB 0.000 40.593 40.800 -0.346 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683