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_E 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 3.282 123.668 120.400 -0.023 0.000 2.182 2 K HA 0.891 5.211 4.320 -0.001 0.000 0.262 2 K C -0.135 176.439 176.600 -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 34.040 32.500 -0.033 0.000 1.099 2 K HN 1.440 nan 8.250 nan 0.000 0.438 3 E N 0.644 120.811 120.200 -0.056 0.000 2.349 3 E HA 0.158 4.508 4.350 -0.001 0.000 0.262 3 E C -0.145 176.379 176.600 -0.126 0.000 1.088 3 E CA -0.115 56.241 56.400 -0.072 0.000 0.899 3 E CB 0.976 30.635 29.700 -0.068 0.000 1.044 3 E HN 0.701 nan 8.360 nan 0.000 0.420 4 E N 0.646 120.750 120.200 -0.160 0.000 2.306 4 E HA 0.103 4.452 4.350 -0.001 0.000 0.201 4 E C -0.180 175.979 176.600 -0.736 0.000 0.874 4 E CA 0.055 56.236 56.400 -0.366 0.000 0.972 4 E CB 0.588 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 -1.236 117.796 119.070 -0.063 0.000 2.981 5 H HA 0.446 5.002 4.556 -0.001 0.000 0.327 5 H C -1.183 174.050 175.328 -0.159 0.000 1.342 5 H CA -0.614 55.325 56.048 -0.181 0.000 1.123 5 H CB 1.846 31.573 29.762 -0.057 0.000 1.851 5 H HN -0.187 nan 8.280 nan 0.000 0.531 6 V N 2.256 122.091 119.914 -0.132 0.000 2.817 6 V HA 0.337 4.456 4.120 -0.001 0.000 0.303 6 V C -0.423 175.638 176.094 -0.055 0.000 1.151 6 V CA -0.551 61.710 62.300 -0.064 0.000 0.929 6 V CB 2.505 34.272 31.823 -0.094 0.000 1.030 6 V HN 0.484 nan 8.190 nan 0.000 0.427 7 I N 5.355 125.963 120.570 0.063 0.000 2.406 7 I HA 0.578 4.747 4.170 -0.001 0.000 0.290 7 I C -0.916 175.199 176.117 -0.003 0.000 0.999 7 I CA -0.474 60.909 61.300 0.138 0.000 1.124 7 I CB 1.888 40.059 38.000 0.286 0.000 1.289 7 I HN 0.433 nan 8.210 nan 0.000 0.441 8 I N 5.690 126.204 120.570 -0.094 0.000 2.466 8 I HA 0.257 4.426 4.170 -0.001 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 39.882 38.000 -0.153 0.000 1.249 8 I HN 0.567 nan 8.210 nan 0.000 0.429 9 Q N 6.023 125.384 119.800 -0.732 0.000 2.360 9 Q HA 0.688 5.027 4.340 -0.001 0.000 0.254 9 Q C -1.138 174.477 176.000 -0.642 0.000 0.975 9 Q CA -0.536 54.566 55.803 -1.168 0.000 0.912 9 Q CB 1.332 29.377 28.738 -1.156 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 -0.550 0.000 2.337 10 A HA 0.685 5.004 4.320 -0.001 0.000 0.329 10 A C -1.151 176.268 177.584 -0.275 0.000 1.146 10 A CA -0.638 51.230 52.037 -0.282 0.000 0.800 10 A CB 1.065 19.993 19.000 -0.120 0.000 1.220 10 A HN 0.877 nan 8.150 nan 0.000 0.472 11 E N 0.530 120.672 120.200 -0.097 0.000 2.366 11 E HA 0.715 5.065 4.350 -0.001 0.000 0.278 11 E C -1.337 175.356 176.600 0.156 0.000 0.923 11 E CA -0.684 55.699 56.400 -0.029 0.000 0.761 11 E CB 1.921 31.619 29.700 -0.004 0.000 1.231 11 E HN 0.812 nan 8.360 nan 0.000 0.443 12 F N -0.318 119.720 119.950 0.147 0.000 2.662 12 F HA 0.762 5.288 4.527 -0.001 0.000 0.312 12 F C -2.026 173.894 175.800 0.199 0.000 1.113 12 F CA -1.327 56.769 58.000 0.160 0.000 0.951 12 F CB 1.488 40.586 39.000 0.164 0.000 1.344 12 F HN 0.553 nan 8.300 nan 0.000 0.462 13 Y N 2.403 122.965 120.300 0.437 0.000 2.433 13 Y HA 0.729 5.278 4.550 -0.001 0.000 0.337 13 Y C -2.304 173.777 175.900 0.302 0.000 1.026 13 Y CA -1.353 56.922 58.100 0.292 0.000 1.037 13 Y CB 1.984 40.532 38.460 0.147 0.000 1.245 13 Y HN 0.976 nan 8.280 nan 0.000 0.443 14 L N 6.456 127.403 121.223 -0.459 0.000 2.381 14 L HA 0.623 4.962 4.340 -0.001 0.000 0.274 14 L C -1.765 174.872 176.870 -0.388 0.000 0.988 14 L CA -0.306 54.372 54.840 -0.269 0.000 0.824 14 L CB 1.525 43.510 42.059 -0.122 0.000 1.263 14 L HN 0.711 nan 8.230 nan 0.000 0.410 15 N N 4.237 122.859 118.700 -0.131 0.000 2.370 15 N HA 0.549 5.288 4.740 -0.001 0.000 0.303 15 N C -1.953 173.545 175.510 -0.021 0.000 1.103 15 N CA -1.528 51.504 53.050 -0.030 0.000 0.848 15 N CB 2.034 40.580 38.487 0.099 0.000 1.235 15 N HN 0.428 nan 8.380 nan 0.000 0.496 16 P HA 0.037 nan 4.420 nan 0.000 0.223 16 P C -0.013 177.285 177.300 -0.004 0.000 1.151 16 P CA 0.811 63.906 63.100 -0.008 0.000 0.787 16 P CB 0.414 32.094 31.700 -0.034 0.000 0.788 17 D N 0.040 120.438 120.400 -0.005 0.000 2.190 17 D HA -0.175 4.465 4.640 -0.001 0.000 0.200 17 D C 0.355 176.648 176.300 -0.011 0.000 0.992 17 D CA 0.807 54.821 54.000 0.025 0.000 0.854 17 D CB -0.539 40.300 40.800 0.065 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 4.192 4.340 -0.001 0.000 0.311 18 Q C -0.918 175.041 176.000 -0.069 0.000 1.396 18 Q CA 0.082 55.815 55.803 -0.118 0.000 0.838 18 Q CB -1.954 26.839 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 -0.160 0.000 2.593 19 S HA 0.886 5.355 4.470 -0.001 0.000 0.297 19 S C 0.379 174.956 174.600 -0.038 0.000 1.112 19 S CA -0.137 58.064 58.200 0.002 0.000 1.043 19 S CB 2.085 65.363 63.200 0.130 0.000 1.054 19 S HN 0.494 nan 8.310 nan 0.000 0.516 20 G N 0.261 109.038 108.800 -0.039 0.000 2.690 20 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 20 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 20 G C -1.871 172.756 174.900 -0.455 0.000 1.403 20 G CA -0.594 44.415 45.100 -0.152 0.000 0.864 20 G HN 0.634 nan 8.290 nan 0.000 0.480 21 E N -0.642 119.178 120.200 -0.634 0.000 2.363 21 E HA 0.565 4.915 4.350 -0.001 0.000 0.281 21 E C -2.304 174.225 176.600 -0.118 0.000 0.953 21 E CA -0.781 55.354 56.400 -0.442 0.000 0.778 21 E CB 2.419 31.633 29.700 -0.810 0.000 1.220 21 E HN 0.385 nan 8.360 nan 0.000 0.431 22 F N 6.117 126.030 119.950 -0.061 0.000 2.547 22 F HA 0.717 5.243 4.527 -0.001 0.000 0.316 22 F C -1.371 174.439 175.800 0.016 0.000 1.121 22 F CA -0.530 57.476 58.000 0.010 0.000 0.911 22 F CB 1.840 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 6.300 125.631 119.600 -0.449 0.000 2.694 23 M HA 0.429 4.908 4.480 -0.001 0.000 0.276 23 M C -2.463 173.523 176.300 -0.522 0.000 1.167 23 M CA -0.167 54.962 55.300 -0.285 0.000 0.849 23 M CB 1.885 34.444 32.600 -0.067 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 -0.796 0.000 2.492 24 F HA 0.658 5.184 4.527 -0.001 0.000 0.327 24 F C 0.022 175.666 175.800 -0.260 0.000 1.079 24 F CA -0.115 57.541 58.000 -0.574 0.000 0.967 24 F CB 1.423 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 2.592 123.002 120.400 0.016 0.000 2.787 25 D HA 0.219 4.859 4.640 -0.001 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 1.802 42.601 40.800 -0.001 0.000 1.481 25 D HN 0.344 nan 8.370 nan 0.000 0.509 26 F N 3.710 123.696 119.950 0.061 0.000 2.434 26 F HA 0.244 4.770 4.527 -0.001 0.000 0.355 26 F C -0.238 175.604 175.800 0.069 0.000 1.115 26 F CA -0.630 57.405 58.000 0.058 0.000 1.010 26 F CB 0.584 39.603 39.000 0.031 0.000 1.234 26 F HN 0.271 nan 8.300 nan 0.000 0.439 27 D N 4.346 124.480 120.400 -0.443 0.000 2.837 27 D HA -0.172 4.467 4.640 -0.001 0.000 0.230 27 D C 1.190 177.444 176.300 -0.077 0.000 1.152 27 D CA 1.859 55.670 54.000 -0.316 0.000 0.736 27 D CB -1.195 39.333 40.800 -0.454 0.000 1.084 27 D HN 1.220 nan 8.370 nan 0.000 0.429 28 G N -1.086 107.706 108.800 -0.013 0.000 2.213 28 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 28 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 28 G C -0.247 174.722 174.900 0.115 0.000 0.991 28 G CA 0.182 45.318 45.100 0.059 0.000 0.629 28 G HN 0.462 nan 8.290 nan 0.000 0.517 29 D N 1.410 121.889 120.400 0.130 0.000 2.192 29 D HA 0.438 5.078 4.640 -0.001 0.000 0.246 29 D C 0.322 176.742 176.300 0.199 0.000 1.042 29 D CA -0.248 53.850 54.000 0.163 0.000 0.847 29 D CB 1.416 42.332 40.800 0.193 0.000 1.186 29 D HN 0.698 nan 8.370 nan 0.000 0.461 30 E N 1.239 121.557 120.200 0.197 0.000 2.289 30 E HA 0.205 4.554 4.350 -0.001 0.000 0.278 30 E C 0.547 177.320 176.600 0.288 0.000 1.032 30 E CA -0.461 56.057 56.400 0.198 0.000 0.854 30 E CB 1.462 31.269 29.700 0.178 0.000 1.046 30 E HN 0.393 nan 8.360 nan 0.000 0.409 31 I N 2.097 122.820 120.570 0.255 0.000 2.296 31 I HA 0.054 4.224 4.170 -0.001 0.000 0.242 31 I C 0.615 177.053 176.117 0.536 0.000 1.087 31 I CA 0.753 62.291 61.300 0.397 0.000 1.393 31 I CB -0.212 37.964 38.000 0.293 0.000 1.093 31 I HN 0.599 nan 8.210 nan 0.000 0.421 32 F N -0.322 119.709 119.950 0.135 0.000 2.817 32 F HA 0.539 5.066 4.527 -0.001 0.000 0.317 32 F C -0.854 174.969 175.800 0.038 0.000 1.168 32 F CA -1.192 56.754 58.000 -0.090 0.000 0.911 32 F CB 0.963 39.537 39.000 -0.710 0.000 1.337 32 F HN -0.004 nan 8.300 nan 0.000 0.464 33 H N -0.912 118.250 119.070 0.154 0.000 3.016 33 H HA 0.735 5.290 4.556 -0.001 0.000 0.362 33 H C -2.234 173.256 175.328 0.271 0.000 1.233 33 H CA -1.127 55.013 56.048 0.154 0.000 1.124 33 H CB 1.495 31.314 29.762 0.096 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 4.146 4.120 -0.001 0.000 0.276 34 V C 0.207 176.437 176.094 0.227 0.000 1.028 34 V CA -0.457 61.969 62.300 0.209 0.000 0.860 34 V CB 1.031 32.969 31.823 0.191 0.000 0.990 34 V HN 0.750 nan 8.190 nan 0.000 0.453 35 D N 5.853 126.326 120.400 0.121 0.000 2.349 35 D HA 0.030 4.670 4.640 -0.001 0.000 0.266 35 D C 1.105 177.473 176.300 0.113 0.000 1.293 35 D CA -0.173 53.920 54.000 0.154 0.000 0.926 35 D CB 1.055 41.906 40.800 0.085 0.000 1.090 35 D HN 0.332 nan 8.370 nan 0.000 0.502 36 M N 3.212 122.887 119.600 0.124 0.000 2.279 36 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 36 M C 1.758 178.101 176.300 0.072 0.000 1.062 36 M CA 0.726 56.081 55.300 0.092 0.000 1.099 36 M CB -1.115 31.543 32.600 0.097 0.000 1.394 36 M HN 0.483 nan 8.290 nan 0.000 0.426 37 A N 0.474 123.338 122.820 0.074 0.000 1.862 37 A HA -0.028 4.291 4.320 -0.001 0.000 0.211 37 A C 2.083 179.696 177.584 0.047 0.000 1.220 37 A CA 0.752 52.824 52.037 0.060 0.000 0.616 37 A CB -0.299 18.739 19.000 0.064 0.000 0.878 37 A HN 0.388 nan 8.150 nan 0.000 0.453 38 K N 0.236 120.665 120.400 0.048 0.000 2.589 38 K HA 0.017 4.336 4.320 -0.001 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 0.035 0.000 0.821 38 K HN 0.430 nan 8.250 nan 0.000 0.502 39 K N 1.662 122.078 120.400 0.027 0.000 3.003 39 K HA -0.224 4.096 4.320 -0.001 0.000 0.257 39 K C -0.187 176.411 176.600 -0.002 0.000 0.958 39 K CA 0.794 57.088 56.287 0.012 0.000 0.707 39 K CB -1.067 31.433 32.500 0.001 0.000 1.279 39 K HN 0.359 nan 8.250 nan 0.000 0.479 40 E N 0.787 120.988 120.200 0.002 0.000 2.248 40 E HA 0.188 4.537 4.350 -0.001 0.000 0.267 40 E C -0.898 175.672 176.600 -0.050 0.000 0.877 40 E CA -0.547 55.843 56.400 -0.018 0.000 0.759 40 E CB 1.502 31.196 29.700 -0.009 0.000 1.182 40 E HN 0.044 nan 8.360 nan 0.000 0.418 41 T N 2.604 117.110 114.554 -0.081 0.000 2.834 41 T HA 0.158 4.508 4.350 -0.001 0.000 0.298 41 T C -0.232 174.282 174.700 -0.309 0.000 0.966 41 T CA -0.170 61.807 62.100 -0.205 0.000 1.141 41 T CB 0.589 69.257 68.868 -0.334 0.000 0.905 41 T HN 0.330 nan 8.240 nan 0.000 0.535 42 V N 5.305 124.973 119.914 -0.410 0.000 2.378 42 V HA 0.595 4.714 4.120 -0.001 0.000 0.288 42 V C -1.289 174.615 176.094 -0.317 0.000 1.016 42 V CA -1.161 60.936 62.300 -0.337 0.000 0.840 42 V CB 0.623 32.270 31.823 -0.293 0.000 0.994 42 V HN 0.890 nan 8.190 nan 0.000 0.431 43 W N 5.265 126.615 121.300 0.084 0.000 2.272 43 W HA 0.567 5.226 4.660 -0.001 0.000 0.318 43 W C 1.446 178.051 176.519 0.143 0.000 1.255 43 W CA -0.443 57.029 57.345 0.211 0.000 1.200 43 W CB 1.014 30.595 29.460 0.202 0.000 1.170 43 W HN 0.683 nan 8.180 nan 0.000 0.549 44 R N 1.952 122.695 120.500 0.405 0.000 2.103 44 R HA -0.037 4.302 4.340 -0.001 0.000 0.242 44 R C 0.001 176.284 176.300 -0.028 0.000 1.142 44 R CA 1.596 57.821 56.100 0.207 0.000 0.960 44 R CB -0.506 29.962 30.300 0.281 0.000 0.858 44 R HN 0.534 nan 8.270 nan 0.000 0.439 45 L N 0.799 121.817 121.223 -0.341 0.000 2.356 45 L HA 0.286 4.625 4.340 -0.001 0.000 0.277 45 L C 0.909 177.540 176.870 -0.397 0.000 0.996 45 L CA -0.680 53.809 54.840 -0.584 0.000 0.822 45 L CB 2.164 43.582 42.059 -1.068 0.000 1.256 45 L HN 0.199 nan 8.230 nan 0.000 0.413 46 E N 1.700 121.797 120.200 -0.172 0.000 2.097 46 E HA -0.283 4.066 4.350 -0.001 0.000 0.196 46 E C 1.125 177.643 176.600 -0.136 0.000 1.000 46 E CA 1.846 58.200 56.400 -0.076 0.000 0.804 46 E CB -0.004 29.656 29.700 -0.066 0.000 0.740 46 E HN 0.717 nan 8.360 nan 0.000 0.454 47 E N 0.687 120.788 120.200 -0.165 0.000 2.147 47 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 47 E C 1.849 178.479 176.600 0.049 0.000 1.005 47 E CA 1.310 57.664 56.400 -0.077 0.000 0.810 47 E CB -0.366 29.349 29.700 0.025 0.000 0.736 47 E HN 0.226 nan 8.360 nan 0.000 0.460 48 F N 0.966 120.877 119.950 -0.065 0.000 2.120 48 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 48 F C 2.634 177.971 175.800 -0.772 0.000 1.095 48 F CA 1.292 59.174 58.000 -0.197 0.000 1.249 48 F CB -1.482 37.489 39.000 -0.048 0.000 0.995 48 F HN 0.113 nan 8.300 nan 0.000 0.480 49 G N -0.525 107.774 108.800 -0.835 0.000 2.527 49 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 49 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 49 G C 1.818 176.394 174.900 -0.540 0.000 1.117 49 G CA 0.280 44.765 45.100 -1.024 0.000 0.759 49 G HN 0.300 nan 8.290 nan 0.000 0.556 50 R N -1.185 119.012 120.500 -0.504 0.000 2.276 50 R HA 0.190 4.529 4.340 -0.001 0.000 0.196 50 R C 1.029 176.942 176.300 -0.645 0.000 0.961 50 R CA 0.283 56.041 56.100 -0.570 0.000 1.024 50 R CB 0.030 29.909 30.300 -0.702 0.000 0.940 50 R HN 0.451 nan 8.270 nan 0.000 0.480 51 F N -0.740 119.045 119.950 -0.275 0.000 2.724 51 F HA 0.427 4.954 4.527 -0.001 0.000 0.306 51 F C 0.587 176.230 175.800 -0.262 0.000 1.100 51 F CA -0.384 57.478 58.000 -0.230 0.000 1.255 51 F CB 0.829 39.705 39.000 -0.207 0.000 1.072 51 F HN -0.144 nan 8.300 nan 0.000 0.589 52 A N -0.397 122.284 122.820 -0.232 0.000 2.599 52 A HA 0.735 5.054 4.320 -0.001 0.000 0.290 52 A C -0.767 176.721 177.584 -0.159 0.000 1.101 52 A CA -0.239 51.690 52.037 -0.179 0.000 0.674 52 A CB 0.855 19.761 19.000 -0.156 0.000 1.277 52 A HN 0.034 nan 8.150 nan 0.000 0.419 53 S N -0.518 115.237 115.700 0.091 0.000 2.627 53 S HA 0.906 5.376 4.470 -0.001 0.000 0.283 53 S C -1.170 173.593 174.600 0.273 0.000 1.127 53 S CA -0.592 57.751 58.200 0.237 0.000 0.863 53 S CB 1.746 64.994 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 -0.024 0.000 2.596 54 F HA 0.601 5.127 4.527 -0.001 0.000 0.311 54 F C -0.901 174.805 175.800 -0.156 0.000 1.116 54 F CA -0.743 57.130 58.000 -0.211 0.000 0.957 54 F CB 2.058 40.654 39.000 -0.674 0.000 1.250 54 F HN 0.758 nan 8.300 nan 0.000 0.444 55 E N 4.237 123.809 120.200 -1.048 0.000 1.941 55 E HA 0.459 4.808 4.350 -0.001 0.000 0.275 55 E C 0.633 176.790 176.600 -0.739 0.000 1.113 55 E CA 0.373 56.375 56.400 -0.664 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 4.135 126.736 122.820 -0.365 0.000 2.084 56 A HA -0.240 4.080 4.320 -0.001 0.000 0.221 56 A C 1.690 179.184 177.584 -0.150 0.000 1.161 56 A CA 1.499 53.445 52.037 -0.152 0.000 0.653 56 A CB -0.176 18.795 19.000 -0.049 0.000 0.802 56 A HN 0.606 nan 8.150 nan 0.000 0.457 57 Q N -0.848 118.848 119.800 -0.173 0.000 2.389 57 Q HA 0.107 4.446 4.340 -0.001 0.000 0.204 57 Q C 2.038 177.961 176.000 -0.128 0.000 0.944 57 Q CA 0.892 56.625 55.803 -0.117 0.000 0.908 57 Q CB -0.403 28.283 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 3.714 3.960 -0.001 0.000 0.218 58 G HA3 -0.245 3.714 3.960 -0.001 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 0.413 123.077 122.820 -0.260 0.000 1.986 59 A HA -0.027 4.293 4.320 -0.001 0.000 0.220 59 A C 2.322 179.857 177.584 -0.080 0.000 1.171 59 A CA 1.563 53.353 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 -0.823 120.368 121.223 -0.052 0.000 2.156 60 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 60 L C 2.927 179.803 176.870 0.009 0.000 1.095 60 L CA 1.498 56.339 54.840 0.001 0.000 0.770 60 L CB -0.662 41.395 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 4.095 4.320 -0.001 0.000 0.216 61 A C 2.174 179.779 177.584 0.035 0.000 1.186 61 A CA 1.938 53.980 52.037 0.010 0.000 0.620 61 A CB -0.623 18.381 19.000 0.005 0.000 0.822 61 A HN 0.431 nan 8.150 nan 0.000 0.443 62 N N -0.059 118.684 118.700 0.071 0.000 2.043 62 N HA -0.128 4.611 4.740 -0.001 0.000 0.193 62 N C 1.366 176.936 175.510 0.100 0.000 1.037 62 N CA 1.535 54.658 53.050 0.122 0.000 0.851 62 N CB -0.499 38.136 38.487 0.248 0.000 1.027 62 N HN 0.363 nan 8.380 nan 0.000 0.422 63 I N 1.013 121.647 120.570 0.107 0.000 2.423 63 I HA -0.191 3.978 4.170 -0.001 0.000 0.254 63 I C 2.019 178.121 176.117 -0.026 0.000 1.151 63 I CA 0.558 61.906 61.300 0.081 0.000 1.421 63 I CB -0.666 37.405 38.000 0.118 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 -0.024 0.000 1.898 64 A HA -0.111 4.209 4.320 -0.001 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 18.051 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 -0.033 0.000 2.295 65 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 65 V C 2.163 178.233 176.094 -0.040 0.000 1.049 65 V CA 2.259 64.545 62.300 -0.024 0.000 1.024 65 V CB -0.951 30.879 31.823 0.012 0.000 0.648 65 V HN 0.508 nan 8.190 nan 0.000 0.447 66 D N 0.154 120.543 120.400 -0.019 0.000 2.133 66 D HA -0.238 4.402 4.640 -0.001 0.000 0.195 66 D C 2.090 178.339 176.300 -0.086 0.000 0.997 66 D CA 1.770 55.774 54.000 0.007 0.000 0.840 66 D CB -0.288 40.568 40.800 0.093 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 -0.001 0.000 0.206 67 K C 2.053 178.499 176.600 -0.257 0.000 1.050 67 K CA 1.174 57.067 56.287 -0.657 0.000 0.935 67 K CB -0.043 31.776 32.500 -1.135 0.000 0.715 67 K HN 0.037 nan 8.250 nan 0.000 0.439 68 A N 1.832 124.552 122.820 -0.167 0.000 1.883 68 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 68 A C 1.765 179.319 177.584 -0.051 0.000 1.186 68 A CA 1.876 53.862 52.037 -0.085 0.000 0.624 68 A CB -0.708 18.256 19.000 -0.061 0.000 0.822 68 A HN 0.431 nan 8.150 nan 0.000 0.444 69 N N -0.335 118.342 118.700 -0.038 0.000 2.309 69 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 69 N C 1.503 177.012 175.510 -0.002 0.000 1.018 69 N CA 1.214 54.255 53.050 -0.015 0.000 0.876 69 N CB -0.471 38.016 38.487 -0.001 0.000 0.972 69 N HN 0.444 nan 8.380 nan 0.000 0.434 70 L N 2.082 123.317 121.223 0.019 0.000 2.005 70 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 70 L C 1.897 178.777 176.870 0.016 0.000 1.072 70 L CA 1.746 56.624 54.840 0.064 0.000 0.744 70 L CB -0.676 41.502 42.059 0.197 0.000 0.895 70 L HN -0.055 nan 8.230 nan 0.000 0.433 71 E N 0.164 120.369 120.200 0.008 0.000 2.114 71 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 71 E C 2.330 178.893 176.600 -0.061 0.000 1.008 71 E CA 2.153 58.543 56.400 -0.017 0.000 0.810 71 E CB -0.639 29.055 29.700 -0.009 0.000 0.739 71 E HN 0.615 nan 8.360 nan 0.000 0.456 72 I N 0.233 120.774 120.570 -0.049 0.000 2.353 72 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 72 I C 2.461 178.531 176.117 -0.079 0.000 1.119 72 I CA 0.757 62.022 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 4.351 4.480 -0.001 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 31.253 32.600 -0.037 0.000 1.368 73 M HN 0.195 nan 8.290 nan 0.000 0.416 74 T N 0.350 114.814 114.554 -0.149 0.000 2.665 74 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 74 T C 1.931 176.307 174.700 -0.540 0.000 1.035 74 T CA 1.729 63.672 62.100 -0.262 0.000 1.151 74 T CB -0.151 68.583 68.868 -0.223 0.000 0.862 74 T HN 0.329 nan 8.240 nan 0.000 0.438 75 K N 0.827 120.914 120.400 -0.521 0.000 2.057 75 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 75 K C 2.472 178.919 176.600 -0.255 0.000 1.050 75 K CA 1.111 57.073 56.287 -0.543 0.000 0.935 75 K CB -0.028 32.314 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 -0.156 0.000 2.235 76 R HA -0.010 4.330 4.340 -0.001 0.000 0.213 76 R C 1.453 177.716 176.300 -0.062 0.000 1.059 76 R CA 1.568 57.621 56.100 -0.079 0.000 0.997 76 R CB -0.165 30.103 30.300 -0.052 0.000 0.884 76 R HN 0.088 nan 8.270 nan 0.000 0.462 77 S N -0.027 115.619 115.700 -0.089 0.000 2.631 77 S HA 0.023 4.492 4.470 -0.001 0.000 0.217 77 S C 0.249 174.844 174.600 -0.009 0.000 0.958 77 S CA 0.043 58.215 58.200 -0.046 0.000 0.920 77 S CB -0.470 62.699 63.200 -0.051 0.000 0.776 77 S HN 0.635 nan 8.310 nan 0.000 0.517 78 N N 0.939 119.635 118.700 -0.007 0.000 2.725 78 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 78 N C -1.061 174.630 175.510 0.301 0.000 1.031 78 N CA 0.671 53.816 53.050 0.158 0.000 0.720 78 N CB -2.069 36.490 38.487 0.120 0.000 0.930 78 N HN 0.577 nan 8.380 nan 0.000 0.543 79 Y N -3.772 116.529 120.300 0.001 0.000 3.389 79 Y HA -0.286 4.263 4.550 -0.001 0.000 0.213 79 Y C 0.526 176.424 175.900 -0.004 0.000 1.272 79 Y CA 0.989 59.089 58.100 -0.000 0.000 1.444 79 Y CB -2.596 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 0.085 0.000 2.769 80 T HA 0.244 4.593 4.350 -0.001 0.000 0.293 80 T C -1.131 173.594 174.700 0.043 0.000 0.931 80 T CA -0.813 61.319 62.100 0.053 0.000 1.139 80 T CB 0.652 69.535 68.868 0.026 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 -0.101 177.213 177.300 0.023 0.000 1.258 81 P CA -0.763 62.355 63.100 0.029 0.000 0.811 81 P CB 1.107 32.818 31.700 0.018 0.000 1.063 82 I N 0.456 121.041 120.570 0.025 0.000 2.575 82 I HA 0.063 4.232 4.170 -0.001 0.000 0.285 82 I C 0.056 176.199 176.117 0.044 0.000 1.085 82 I CA 0.076 61.398 61.300 0.036 0.000 1.403 82 I CB 0.703 38.732 38.000 0.049 0.000 1.409 82 I HN 0.263 nan 8.210 nan 0.000 0.557 83 T N 6.961 121.544 114.554 0.048 0.000 2.727 83 T HA 0.207 4.556 4.350 -0.001 0.000 0.298 83 T C -0.055 174.697 174.700 0.088 0.000 0.942 83 T CA -0.510 61.622 62.100 0.053 0.000 0.997 83 T CB -0.249 68.641 68.868 0.037 0.000 0.917 83 T HN 0.499 nan 8.240 nan 0.000 0.487 84 N N 2.323 121.093 118.700 0.118 0.000 2.353 84 N HA 0.097 4.836 4.740 -0.001 0.000 0.248 84 N C -0.587 175.016 175.510 0.154 0.000 1.240 84 N CA 0.096 53.266 53.050 0.201 0.000 0.862 84 N CB 0.586 39.217 38.487 0.240 0.000 1.086 84 N HN 0.281 nan 8.380 nan 0.000 0.453 85 V N 4.474 124.492 119.914 0.173 0.000 2.462 85 V HA 0.282 4.401 4.120 -0.001 0.000 0.288 85 V C -2.086 173.996 176.094 -0.020 0.000 1.020 85 V CA -1.445 60.893 62.300 0.064 0.000 0.857 85 V CB 2.129 33.976 31.823 0.040 0.000 1.013 85 V HN 0.610 nan 8.190 nan 0.000 0.431 86 P HA 0.239 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 -1.206 61.790 63.100 -0.173 0.000 0.780 86 P CB 0.611 32.276 31.700 -0.059 0.000 0.898 87 P HA 0.284 nan 4.420 nan 0.000 0.288 87 P C -0.565 176.635 177.300 -0.168 0.000 1.267 87 P CA -0.329 62.664 63.100 -0.177 0.000 0.815 87 P CB 1.170 32.667 31.700 -0.338 0.000 0.989 88 E N 1.099 121.203 120.200 -0.161 0.000 2.229 88 E HA 0.342 4.691 4.350 -0.001 0.000 0.283 88 E C -0.446 176.018 176.600 -0.228 0.000 1.030 88 E CA -0.769 55.529 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 3.049 122.856 119.914 -0.179 0.000 2.581 89 V HA 0.456 4.576 4.120 -0.001 0.000 0.303 89 V C -0.065 175.973 176.094 -0.093 0.000 1.041 89 V CA -0.536 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 3.039 117.570 114.554 -0.038 0.000 2.993 90 T HA 0.545 4.894 4.350 -0.001 0.000 0.312 90 T C -0.950 173.813 174.700 0.105 0.000 1.115 90 T CA -0.416 61.721 62.100 0.061 0.000 1.027 90 T CB 1.915 70.867 68.868 0.139 0.000 1.116 90 T HN 0.342 nan 8.240 nan 0.000 0.464 91 V N 4.826 124.821 119.914 0.135 0.000 2.417 91 V HA 0.766 4.886 4.120 -0.001 0.000 0.291 91 V C -0.864 175.350 176.094 0.200 0.000 1.024 91 V CA -0.735 61.672 62.300 0.178 0.000 0.861 91 V CB 1.016 32.972 31.823 0.222 0.000 0.985 91 V HN 0.746 nan 8.190 nan 0.000 0.436 92 L N 2.599 123.908 121.223 0.144 0.000 2.479 92 L HA 0.928 5.267 4.340 -0.001 0.000 0.255 92 L C 0.103 176.967 176.870 -0.010 0.000 1.026 92 L CA -0.631 54.276 54.840 0.112 0.000 0.842 92 L CB 1.587 43.730 42.059 0.140 0.000 1.444 92 L HN 0.616 nan 8.230 nan 0.000 0.409 93 T N -3.428 111.109 114.554 -0.028 0.000 2.897 93 T HA 0.340 4.689 4.350 -0.001 0.000 0.278 93 T C 0.599 175.316 174.700 0.028 0.000 0.981 93 T CA 0.042 62.103 62.100 -0.065 0.000 0.973 93 T CB 1.038 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 0.107 118.825 118.700 0.030 0.000 2.216 94 N HA 0.028 4.768 4.740 -0.001 0.000 0.183 94 N C 0.015 175.543 175.510 0.030 0.000 1.017 94 N CA 0.927 53.998 53.050 0.035 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 -1.610 114.110 115.700 0.033 0.000 2.643 95 S HA 0.457 4.927 4.470 -0.001 0.000 0.270 95 S C -3.001 171.641 174.600 0.069 0.000 1.166 95 S CA -1.377 56.846 58.200 0.040 0.000 0.815 95 S CB 1.389 64.598 63.200 0.015 0.000 1.139 95 S HN -0.032 nan 8.310 nan 0.000 0.472 96 P HA 0.184 nan 4.420 nan 0.000 0.265 96 P C 0.065 177.446 177.300 0.135 0.000 1.193 96 P CA -0.123 63.047 63.100 0.116 0.000 0.765 96 P CB 0.152 31.910 31.700 0.096 0.000 0.823 97 V N 0.747 120.799 119.914 0.229 0.000 2.583 97 V HA 0.397 4.516 4.120 -0.001 0.000 0.287 97 V C 0.017 176.262 176.094 0.252 0.000 1.051 97 V CA -0.266 62.189 62.300 0.259 0.000 1.010 97 V CB 0.444 32.563 31.823 0.493 0.000 0.988 97 V HN 0.423 nan 8.190 nan 0.000 0.478 98 E N 4.289 124.559 120.200 0.117 0.000 2.210 98 E HA 0.541 4.890 4.350 -0.001 0.000 0.266 98 E C -0.853 175.727 176.600 -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 31.900 29.700 0.029 0.000 1.156 98 E HN 0.802 nan 8.360 nan 0.000 0.412 99 L N 3.864 125.016 121.223 -0.118 0.000 2.525 99 L HA 0.070 4.409 4.340 -0.001 0.000 0.278 99 L C 0.600 177.399 176.870 -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 42.004 42.059 -0.288 0.000 1.127 99 L HN 0.596 nan 8.230 nan 0.000 0.492 100 R N 1.038 121.471 120.500 -0.112 0.000 3.651 100 R HA -0.143 4.197 4.340 -0.001 0.000 0.292 100 R C -0.767 175.477 176.300 -0.094 0.000 1.161 100 R CA 0.604 56.651 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 0.203 120.332 120.200 -0.120 0.000 2.199 101 E HA 0.394 4.743 4.350 -0.001 0.000 0.265 101 E C -2.401 174.080 176.600 -0.200 0.000 0.882 101 E CA -2.342 53.984 56.400 -0.123 0.000 0.759 101 E CB 1.913 31.559 29.700 -0.090 0.000 1.148 101 E HN -0.133 nan 8.360 nan 0.000 0.412 102 P HA 0.032 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 0.297 63.234 63.100 -0.272 0.000 0.770 102 P CB 0.651 32.242 31.700 -0.182 0.000 0.836 103 N N 0.754 119.150 118.700 -0.507 0.000 3.243 103 N HA 0.509 5.248 4.740 -0.001 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 1.707 39.877 38.487 -0.529 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 -0.072 0.000 2.760 104 V HA 0.535 4.654 4.120 -0.001 0.000 0.309 104 V C -0.436 175.662 176.094 0.007 0.000 1.077 104 V CA -0.693 61.615 62.300 0.013 0.000 0.910 104 V CB 2.003 33.823 31.823 -0.005 0.000 1.008 104 V HN 0.475 nan 8.190 nan 0.000 0.424 105 L N 5.010 126.099 121.223 -0.224 0.000 2.295 105 L HA 0.622 4.962 4.340 -0.001 0.000 0.285 105 L C -0.766 176.013 176.870 -0.151 0.000 1.035 105 L CA -0.318 54.257 54.840 -0.441 0.000 0.806 105 L CB 1.591 43.040 42.059 -1.018 0.000 1.214 105 L HN 0.498 nan 8.230 nan 0.000 0.426 106 I N 2.652 123.264 120.570 0.070 0.000 2.378 106 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 106 I C -0.519 175.770 176.117 0.288 0.000 0.992 106 I CA -0.396 60.989 61.300 0.142 0.000 1.154 106 I CB 1.914 39.972 38.000 0.096 0.000 1.315 106 I HN 0.515 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 5.035 4.570 -0.001 0.000 0.322 107 c C -0.385 173.772 174.090 0.112 0.000 1.210 107 c CA -0.603 55.777 56.329 0.085 0.000 1.539 107 c CB -0.450 41.881 42.510 -0.298 0.000 2.167 107 c HN 0.615 nan 8.230 nan 0.000 0.463 108 F N 7.699 127.591 119.950 -0.096 0.000 2.404 108 F HA 0.664 5.191 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 -1.392 56.454 58.000 -0.256 0.000 1.144 108 F CB 0.468 39.357 39.000 -0.185 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 4.477 4.170 -0.001 0.000 0.290 109 I C -0.477 175.409 176.117 -0.385 0.000 0.994 109 I CA -0.225 60.882 61.300 -0.321 0.000 1.191 109 I CB 1.371 39.251 38.000 -0.200 0.000 1.343 109 I HN 0.474 nan 8.210 nan 0.000 0.458 110 D N 4.073 124.211 120.400 -0.437 0.000 2.531 110 D HA 0.399 5.038 4.640 -0.001 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 -0.848 0.000 1.433 110 D HN 0.326 nan 8.370 nan 0.000 0.492 111 K N 0.369 120.659 120.400 -0.184 0.000 3.490 111 K HA -0.197 4.122 4.320 -0.001 0.000 0.273 111 K C -0.747 175.812 176.600 -0.067 0.000 0.916 111 K CA 0.767 56.967 56.287 -0.147 0.000 0.718 111 K CB -1.704 30.721 32.500 -0.124 0.000 1.477 111 K HN 0.347 nan 8.250 nan 0.000 0.452 112 F N -2.796 117.077 119.950 -0.128 0.000 2.631 112 F HA 0.852 5.378 4.527 -0.001 0.000 0.328 112 F C -0.129 175.686 175.800 0.024 0.000 1.067 112 F CA -0.987 56.904 58.000 -0.181 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 1.792 116.524 114.554 0.297 0.000 3.003 113 T HA 0.387 4.736 4.350 -0.001 0.000 0.354 113 T C -3.221 171.714 174.700 0.392 0.000 1.651 113 T CA -1.020 61.274 62.100 0.324 0.000 1.103 113 T CB 1.762 70.752 68.868 0.204 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 -0.150 0.000 1.250 114 P CA -1.310 61.810 63.100 0.034 0.000 0.793 114 P CB -0.252 31.475 31.700 0.045 0.000 1.011 115 P HA 0.133 nan 4.420 nan 0.000 0.231 115 P C -0.869 175.774 177.300 -1.095 0.000 1.811 115 P CA 0.054 62.269 63.100 -1.475 0.000 1.051 115 P CB -0.141 29.891 31.700 -2.780 0.000 1.951 116 V N 2.605 122.232 119.914 -0.479 0.000 2.752 116 V HA 0.459 4.579 4.120 -0.001 0.000 0.302 116 V C -0.370 175.492 176.094 -0.386 0.000 1.133 116 V CA -0.785 61.306 62.300 -0.348 0.000 0.919 116 V CB 2.661 34.138 31.823 -0.577 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 -0.187 0.000 3.077 117 V HA 0.581 4.700 4.120 -0.001 0.000 0.299 117 V C -1.374 174.582 176.094 -0.230 0.000 1.276 117 V CA -0.503 61.619 62.300 -0.297 0.000 0.993 117 V CB 2.898 34.512 31.823 -0.348 0.000 1.076 117 V HN 1.008 nan 8.190 nan 0.000 0.434 118 N N 2.628 121.166 118.700 -0.269 0.000 2.361 118 N HA 0.841 5.581 4.740 -0.001 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 -0.168 0.000 1.228 118 N HN 0.475 nan 8.380 nan 0.000 0.491 119 V N 0.886 120.630 119.914 -0.283 0.000 2.841 119 V HA 0.610 4.729 4.120 -0.001 0.000 0.310 119 V C -0.650 175.268 176.094 -0.293 0.000 1.090 119 V CA -0.535 61.508 62.300 -0.428 0.000 0.930 119 V CB 2.184 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 4.793 4.350 -0.001 0.000 0.305 120 T C -1.417 173.158 174.700 -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 70.222 68.868 -0.073 0.000 1.078 120 T HN 0.555 nan 8.240 nan 0.000 0.459 121 W N 2.745 124.067 121.300 0.036 0.000 2.335 121 W HA 0.642 5.302 4.660 -0.001 0.000 0.307 121 W C -0.566 176.010 176.519 0.096 0.000 1.117 121 W CA -0.780 56.607 57.345 0.069 0.000 1.228 121 W CB 0.763 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 4.648 126.074 121.223 0.338 0.000 2.313 122 L HA 0.542 4.881 4.340 -0.001 0.000 0.283 122 L C 0.244 177.266 176.870 0.252 0.000 1.013 122 L CA -1.047 53.933 54.840 0.233 0.000 0.816 122 L CB 1.406 43.546 42.059 0.135 0.000 1.236 122 L HN 0.321 nan 8.230 nan 0.000 0.419 123 R N 4.006 124.598 120.500 0.152 0.000 2.265 123 R HA 0.248 4.588 4.340 -0.001 0.000 0.328 123 R C -0.341 175.911 176.300 -0.079 0.000 0.969 123 R CA -0.439 55.611 56.100 -0.082 0.000 0.832 123 R CB 0.607 30.879 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 4.510 4.740 -0.001 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 -1.096 37.360 38.487 -0.051 0.000 0.983 124 N HN 1.085 nan 8.380 nan 0.000 0.544 125 G N -1.802 107.015 108.800 0.030 0.000 2.253 125 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.251 125 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.251 125 G C -0.025 174.902 174.900 0.045 0.000 0.998 125 G CA 0.882 46.005 45.100 0.039 0.000 0.621 125 G HN 0.628 nan 8.290 nan 0.000 0.524 126 K N 1.173 121.602 120.400 0.048 0.000 2.130 126 K HA 0.640 4.959 4.320 -0.001 0.000 0.268 126 K C -2.869 173.785 176.600 0.089 0.000 0.983 126 K CA -2.321 54.000 56.287 0.058 0.000 0.893 126 K CB 1.504 34.033 32.500 0.048 0.000 1.066 126 K HN 0.009 nan 8.250 nan 0.000 0.450 127 P HA -0.005 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 32.388 31.700 0.088 0.000 0.858 128 V N 3.133 123.165 119.914 0.197 0.000 2.555 128 V HA 0.360 4.479 4.120 -0.001 0.000 0.302 128 V C 0.698 176.898 176.094 0.177 0.000 1.038 128 V CA -0.161 62.246 62.300 0.179 0.000 0.887 128 V CB 1.752 33.702 31.823 0.210 0.000 0.991 128 V HN 0.525 nan 8.190 nan 0.000 0.434 129 T N -0.004 114.626 114.554 0.126 0.000 3.016 129 T HA 0.061 4.410 4.350 -0.001 0.000 0.271 129 T C 0.693 175.446 174.700 0.087 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 0.900 115.496 114.554 0.069 0.000 2.752 130 T HA 0.499 4.848 4.350 -0.001 0.000 0.295 130 T C 1.569 176.282 174.700 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 69.627 68.868 0.039 0.000 0.884 130 T HN 0.421 nan 8.240 nan 0.000 0.525 131 G N 2.257 111.067 108.800 0.018 0.000 2.225 131 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 131 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 131 G C 0.277 175.181 174.900 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 0.042 0.000 2.493 132 V HA 0.658 4.777 4.120 -0.001 0.000 0.292 132 V C 0.512 176.677 176.094 0.119 0.000 1.016 132 V CA 0.493 62.854 62.300 0.102 0.000 1.097 132 V CB 1.158 33.104 31.823 0.206 0.000 0.947 132 V HN 1.061 nan 8.190 nan 0.000 0.479 133 S N 3.704 119.493 115.700 0.148 0.000 2.648 133 S HA 0.818 5.288 4.470 -0.001 0.000 0.305 133 S C -0.578 174.135 174.600 0.188 0.000 1.094 133 S CA -0.142 58.133 58.200 0.125 0.000 0.983 133 S CB 1.635 64.869 63.200 0.056 0.000 1.101 133 S HN 1.223 nan 8.310 nan 0.000 0.514 134 E N -0.203 120.034 120.200 0.062 0.000 2.416 134 E HA 0.508 4.857 4.350 -0.001 0.000 0.280 134 E C -1.020 175.553 176.600 -0.046 0.000 1.055 134 E CA -1.059 55.228 56.400 -0.188 0.000 0.825 134 E CB 0.987 30.206 29.700 -0.801 0.000 1.312 134 E HN 0.585 nan 8.360 nan 0.000 0.452 135 T N -1.400 113.148 114.554 -0.010 0.000 2.922 135 T HA 0.613 4.962 4.350 -0.001 0.000 0.281 135 T C -0.274 174.375 174.700 -0.085 0.000 1.005 135 T CA -0.620 61.517 62.100 0.061 0.000 0.982 135 T CB 1.609 70.616 68.868 0.231 0.000 1.158 135 T HN 0.369 nan 8.240 nan 0.000 0.566 136 V N 0.111 119.973 119.914 -0.087 0.000 3.109 136 V HA 0.520 4.639 4.120 -0.001 0.000 0.317 136 V C -0.554 175.513 176.094 -0.045 0.000 1.074 136 V CA -1.199 60.987 62.300 -0.190 0.000 1.033 136 V CB 0.856 32.504 31.823 -0.291 0.000 1.111 136 V HN 0.812 nan 8.190 nan 0.000 0.458 137 F N 4.202 124.263 119.950 0.184 0.000 2.541 137 F HA 0.282 4.808 4.527 -0.001 0.000 0.378 137 F C 0.471 176.441 175.800 0.283 0.000 1.068 137 F CA 0.234 58.379 58.000 0.242 0.000 1.199 137 F CB -0.125 38.963 39.000 0.146 0.000 1.091 137 F HN 0.132 nan 8.300 nan 0.000 0.555 138 L N 6.078 127.549 121.223 0.412 0.000 2.343 138 L HA 0.472 4.812 4.340 -0.001 0.000 0.275 138 L C -2.079 174.941 176.870 0.249 0.000 1.056 138 L CA -2.239 52.782 54.840 0.301 0.000 0.804 138 L CB 1.124 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 -0.063 0.000 0.793 139 P CB 1.170 32.841 31.700 -0.048 0.000 0.977 140 R N 0.553 120.886 120.500 -0.278 0.000 2.744 140 R HA 0.224 4.564 4.340 -0.001 0.000 0.279 140 R C 1.345 177.436 176.300 -0.348 0.000 0.977 140 R CA -0.670 55.279 56.100 -0.253 0.000 0.906 140 R CB 1.483 31.624 30.300 -0.265 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 4.107 4.350 -0.001 0.000 0.197 141 E C 0.567 176.781 176.600 -0.644 0.000 0.997 141 E CA 1.820 57.988 56.400 -0.386 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 -0.992 119.128 120.400 -0.467 0.000 2.363 142 D HA -0.097 4.543 4.640 -0.001 0.000 0.226 142 D C -0.330 175.736 176.300 -0.390 0.000 1.020 142 D CA 0.275 54.040 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 -2.237 116.683 119.070 -0.251 0.000 3.109 143 H HA -0.135 4.420 4.556 -0.001 0.000 0.245 143 H C -0.145 174.863 175.328 -0.533 0.000 1.187 143 H CA 0.556 56.394 56.048 -0.350 0.000 1.136 143 H CB -1.899 27.726 29.762 -0.227 0.000 1.243 143 H HN 0.253 nan 8.280 nan 0.000 0.328 144 L N -0.715 120.219 121.223 -0.481 0.000 2.492 144 L HA 0.623 4.962 4.340 -0.001 0.000 0.263 144 L C 0.471 176.828 176.870 -0.855 0.000 1.062 144 L CA -0.945 53.581 54.840 -0.523 0.000 0.817 144 L CB 0.558 42.446 42.059 -0.285 0.000 1.441 144 L HN -0.082 nan 8.230 nan 0.000 0.493 145 F N -0.967 118.660 119.950 -0.538 0.000 2.613 145 F HA 0.708 5.234 4.527 -0.001 0.000 0.342 145 F C 0.002 175.424 175.800 -0.629 0.000 1.066 145 F CA -0.720 56.940 58.000 -0.568 0.000 1.002 145 F CB 1.582 40.174 39.000 -0.680 0.000 1.319 145 F HN 0.215 nan 8.300 nan 0.000 0.495 146 R N 1.101 121.564 120.500 -0.061 0.000 2.774 146 R HA 0.703 5.043 4.340 -0.001 0.000 0.272 146 R C -1.875 174.563 176.300 0.230 0.000 1.000 146 R CA -0.834 55.278 56.100 0.021 0.000 0.906 146 R CB 2.379 32.749 30.300 0.118 0.000 1.227 146 R HN 0.752 nan 8.270 nan 0.000 0.468 147 K N 2.045 122.556 120.400 0.186 0.000 2.587 147 K HA 0.454 4.773 4.320 -0.001 0.000 0.276 147 K C -2.013 174.627 176.600 0.066 0.000 0.956 147 K CA -0.528 55.898 56.287 0.231 0.000 0.857 147 K CB 1.177 33.852 32.500 0.292 0.000 1.431 147 K HN 0.306 nan 8.250 nan 0.000 0.420 148 F N 0.781 120.885 119.950 0.257 0.000 2.599 148 F HA 0.524 5.051 4.527 -0.001 0.000 0.311 148 F C -0.510 175.314 175.800 0.040 0.000 1.076 148 F CA -0.565 57.504 58.000 0.115 0.000 0.937 148 F CB 2.171 41.114 39.000 -0.096 0.000 1.282 148 F HN 0.494 nan 8.300 nan 0.000 0.460 149 H N -0.113 118.926 119.070 -0.051 0.000 2.930 149 H HA 0.637 5.192 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 -1.054 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 0.428 0.000 2.545 150 Y HA 0.516 5.065 4.550 -0.001 0.000 0.348 150 Y C -1.113 174.680 175.900 -0.178 0.000 1.002 150 Y CA -1.120 57.070 58.100 0.151 0.000 1.039 150 Y CB 1.963 40.445 38.460 0.037 0.000 1.271 150 Y HN 0.415 nan 8.280 nan 0.000 0.467 151 L N 4.605 125.555 121.223 -0.455 0.000 2.518 151 L HA 0.648 4.987 4.340 -0.001 0.000 0.262 151 L C -3.137 173.493 176.870 -0.399 0.000 0.982 151 L CA -2.187 52.236 54.840 -0.695 0.000 0.873 151 L CB 1.727 42.816 42.059 -1.617 0.000 1.198 151 L HN 0.252 nan 8.230 nan 0.000 0.427 152 P HA 0.304 nan 4.420 nan 0.000 0.267 152 P C -1.357 175.910 177.300 -0.056 0.000 1.205 152 P CA 0.338 63.375 63.100 -0.105 0.000 0.765 152 P CB 0.285 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 -0.001 0.000 0.317 153 F C -2.116 173.607 175.800 -0.127 0.000 1.108 153 F CA -1.845 56.024 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 3.411 124.508 121.223 -0.211 0.000 2.294 154 L HA 0.672 5.012 4.340 -0.001 0.000 0.283 154 L C -2.775 174.024 176.870 -0.118 0.000 1.015 154 L CA -2.787 51.900 54.840 -0.255 0.000 0.831 154 L CB 0.919 42.930 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 0.756 32.474 31.700 0.030 0.000 0.810 156 S N 0.234 116.013 115.700 0.132 0.000 2.638 156 S HA 0.452 4.921 4.470 -0.001 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 0.063 0.000 1.139 156 S HN 0.371 nan 8.310 nan 0.000 0.474 157 T N -1.894 112.647 114.554 -0.022 0.000 3.129 157 T HA 0.262 4.612 4.350 -0.001 0.000 0.251 157 T C 0.881 175.633 174.700 0.086 0.000 1.117 157 T CA 0.497 62.638 62.100 0.067 0.000 1.034 157 T CB -0.200 68.704 68.868 0.059 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 4.461 4.350 -0.001 0.000 0.191 158 E C 0.251 176.877 176.600 0.043 0.000 0.981 158 E CA 0.533 56.964 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 -0.338 120.097 120.400 0.058 0.000 2.268 159 D HA 0.309 4.948 4.640 -0.001 0.000 0.249 159 D C -0.177 176.083 176.300 -0.067 0.000 1.008 159 D CA -0.530 53.443 54.000 -0.045 0.000 0.939 159 D CB 2.182 42.912 40.800 -0.116 0.000 1.170 159 D HN -0.065 nan 8.370 nan 0.000 0.468 160 V N -1.365 118.428 119.914 -0.203 0.000 2.914 160 V HA 0.718 4.838 4.120 -0.001 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 -0.127 0.000 0.963 160 V CB 1.500 33.368 31.823 0.075 0.000 1.025 160 V HN 0.476 nan 8.190 nan 0.000 0.432 161 Y N 0.268 120.594 120.300 0.044 0.000 2.605 161 Y HA 0.820 5.369 4.550 -0.001 0.000 0.343 161 Y C -0.251 175.736 175.900 0.144 0.000 1.036 161 Y CA -0.745 57.440 58.100 0.141 0.000 1.065 161 Y CB 2.364 40.931 38.460 0.180 0.000 1.288 161 Y HN 0.742 nan 8.280 nan 0.000 0.481 162 D N -0.117 120.523 120.400 0.401 0.000 2.602 162 D HA 0.294 4.933 4.640 -0.001 0.000 0.236 162 D C -1.680 174.684 176.300 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 1.931 120.448 118.600 -0.139 0.000 2.293 163 c HA 0.537 5.106 4.570 -0.001 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 -0.246 41.833 42.510 -0.719 0.000 2.171 163 c HN 0.533 nan 8.230 nan 0.000 0.465 164 R N 5.117 125.441 120.500 -0.293 0.000 2.215 164 R HA 0.677 5.017 4.340 -0.001 0.000 0.336 164 R C -1.295 174.849 176.300 -0.259 0.000 0.996 164 R CA -0.260 55.717 56.100 -0.206 0.000 0.847 164 R CB 0.940 31.163 30.300 -0.127 0.000 1.127 164 R HN 0.667 nan 8.270 nan 0.000 0.465 165 V N 4.484 124.249 119.914 -0.248 0.000 2.435 165 V HA 0.315 4.435 4.120 -0.001 0.000 0.290 165 V C -0.333 175.632 176.094 -0.214 0.000 1.030 165 V CA -0.641 61.493 62.300 -0.276 0.000 0.881 165 V CB 1.747 33.386 31.823 -0.307 0.000 0.983 165 V HN 0.800 nan 8.190 nan 0.000 0.445 166 E N 3.887 123.951 120.200 -0.227 0.000 2.176 166 E HA 0.524 4.873 4.350 -0.001 0.000 0.267 166 E C -1.107 175.334 176.600 -0.264 0.000 0.893 166 E CA -0.602 55.678 56.400 -0.200 0.000 0.761 166 E CB 2.153 31.743 29.700 -0.184 0.000 1.133 166 E HN 0.676 nan 8.360 nan 0.000 0.409 167 H N 2.700 121.573 119.070 -0.328 0.000 2.894 167 H HA 0.087 4.642 4.556 -0.001 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 1.028 30.584 29.762 -0.343 0.000 1.758 167 H HN 0.712 nan 8.280 nan 0.000 0.541 168 W N 2.589 123.609 121.300 -0.467 0.000 2.848 168 W HA 0.007 4.666 4.660 -0.001 0.000 0.241 168 W C 1.530 178.050 176.519 0.001 0.000 1.289 168 W CA 1.087 58.317 57.345 -0.191 0.000 1.396 168 W CB -0.711 28.615 29.460 -0.223 0.000 1.138 168 W HN 0.738 nan 8.180 nan 0.000 0.677 169 G N -0.389 108.654 108.800 0.405 0.000 2.887 169 G HA2 0.193 4.152 3.960 -0.001 0.000 0.211 169 G HA3 0.193 4.152 3.960 -0.001 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 0.376 4.716 4.340 -0.001 0.000 0.279 170 L C 0.499 177.395 176.870 0.045 0.000 1.054 170 L CA -0.781 54.089 54.840 0.049 0.000 0.804 170 L CB 1.765 43.828 42.059 0.008 0.000 1.200 170 L HN -0.118 nan 8.230 nan 0.000 0.436 171 D N 1.167 121.581 120.400 0.024 0.000 2.355 171 D HA 0.013 4.652 4.640 -0.001 0.000 0.218 171 D C -0.101 176.205 176.300 0.011 0.000 1.004 171 D CA 0.544 54.557 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 -1.589 118.611 120.200 -0.000 0.000 2.388 172 E HA 0.411 4.760 4.350 -0.001 0.000 0.281 172 E C -2.949 173.635 176.600 -0.028 0.000 1.046 172 E CA -1.646 54.748 56.400 -0.011 0.000 0.825 172 E CB 0.492 30.184 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 3.839 125.008 121.223 -0.089 0.000 2.294 174 L HA 0.395 4.734 4.340 -0.001 0.000 0.283 174 L C -1.343 175.471 176.870 -0.094 0.000 1.015 174 L CA -0.469 54.319 54.840 -0.087 0.000 0.831 174 L CB 0.505 42.503 42.059 -0.102 0.000 1.217 174 L HN 0.106 nan 8.230 nan 0.000 0.420 175 L N 6.046 127.234 121.223 -0.059 0.000 2.264 175 L HA 0.502 4.842 4.340 -0.001 0.000 0.289 175 L C -0.154 176.716 176.870 -0.001 0.000 1.044 175 L CA 0.003 54.823 54.840 -0.034 0.000 0.807 175 L CB 0.879 42.938 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 0.003 0.000 2.367 176 K HA 0.315 4.634 4.320 -0.001 0.000 0.263 176 K C -0.488 176.204 176.600 0.154 0.000 1.000 176 K CA -0.457 55.862 56.287 0.054 0.000 0.891 176 K CB 1.193 33.695 32.500 0.004 0.000 1.117 176 K HN 0.558 nan 8.250 nan 0.000 0.443 177 H N 1.348 120.467 119.070 0.081 0.000 2.547 177 H HA 0.240 4.795 4.556 -0.001 0.000 0.362 177 H C -1.003 174.468 175.328 0.237 0.000 1.181 177 H CA -0.142 55.986 56.048 0.133 0.000 1.376 177 H CB 1.004 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 3.573 124.618 121.300 -0.425 0.000 3.439 178 W HA 0.234 4.893 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 -0.056 0.000 1.348 178 W HN 0.696 nan 8.180 nan 0.000 0.498 179 E N 5.276 124.766 120.200 -1.183 0.000 2.381 179 E HA 0.256 4.606 4.350 -0.001 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 1.285 30.803 29.700 -0.303 0.000 1.225 179 E HN 0.291 nan 8.360 nan 0.000 0.420 180 F N 3.007 122.503 119.950 -0.757 0.000 2.612 180 F HA 0.144 4.671 4.527 -0.001 0.000 0.389 180 F C -0.499 175.176 175.800 -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 39.367 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 4.639 4.640 -0.001 0.000 0.175 181 D CA 0.000 53.660 54.000 -0.567 0.000 0.868 181 D CB 0.000 40.592 40.800 -0.346 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683