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 3oyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE PITAYSQQTR GLLGCIITSL TGRDKNQVDG EVQVLSTATQ SFLATCVNGV DATA SEQUENCE CWTVYHGAGS KTLAGPKGPI TQMYTNVDQD LVGWPAPPGA RSMTPCTCGS DATA SEQUENCE SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP VSYLKGSSGG PLLCPSGHVV DATA SEQUENCE GIFRAAVCTR GVAKAVDFIP VESM 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.209 177.300 -0.152 0.000 1.155 2 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 3 I N 1.960 122.386 120.570 -0.240 0.000 2.404 3 I HA 0.537 4.701 4.170 -0.009 0.000 0.293 3 I C -0.252 175.811 176.117 -0.091 0.000 0.992 3 I CA -0.317 60.849 61.300 -0.224 0.000 1.149 3 I CB 2.261 40.014 38.000 -0.412 0.000 1.315 3 I HN 0.040 nan 8.210 nan 0.000 0.446 4 T N 2.477 117.004 114.554 -0.044 0.000 2.903 4 T HA 0.911 5.256 4.350 -0.009 0.000 0.299 4 T C -0.874 173.840 174.700 0.023 0.000 1.093 4 T CA -0.874 61.234 62.100 0.014 0.000 1.002 4 T CB 2.243 71.135 68.868 0.040 0.000 1.127 4 T HN 0.750 nan 8.240 nan 0.000 0.488 5 A N 1.720 124.570 122.820 0.051 0.000 2.520 5 A HA 0.829 5.144 4.320 -0.009 0.000 0.298 5 A C -1.475 176.169 177.584 0.099 0.000 1.051 5 A CA -1.145 50.898 52.037 0.011 0.000 0.690 5 A CB 1.176 20.154 19.000 -0.037 0.000 1.281 5 A HN 1.333 nan 8.150 nan 0.000 0.402 6 Y N 0.039 120.342 120.300 0.004 0.000 2.602 6 Y HA 0.846 5.391 4.550 -0.010 0.000 0.342 6 Y C 0.154 176.056 175.900 0.002 0.000 1.029 6 Y CA -0.730 57.374 58.100 0.006 0.000 1.080 6 Y CB 1.339 39.801 38.460 0.004 0.000 1.284 6 Y HN 0.892 nan 8.280 nan 0.000 0.485 7 S N 1.150 116.933 115.700 0.139 0.000 2.638 7 S HA 0.699 5.164 4.470 -0.009 0.000 0.298 7 S C -1.130 173.549 174.600 0.131 0.000 1.111 7 S CA -0.836 57.393 58.200 0.048 0.000 1.027 7 S CB 1.721 64.942 63.200 0.037 0.000 1.064 7 S HN 0.780 nan 8.310 nan 0.000 0.525 8 Q N 1.087 120.922 119.800 0.059 0.000 2.269 8 Q HA 0.311 4.646 4.340 -0.009 0.000 0.263 8 Q C -1.288 174.723 176.000 0.019 0.000 0.983 8 Q CA -0.335 55.508 55.803 0.068 0.000 0.777 8 Q CB 2.420 31.212 28.738 0.090 0.000 1.273 8 Q HN 0.818 nan 8.270 nan 0.000 0.440 9 Q N 0.696 120.505 119.800 0.016 0.000 2.340 9 Q HA 0.220 4.555 4.340 -0.009 0.000 0.249 9 Q C 0.382 176.376 176.000 -0.009 0.000 0.957 9 Q CA 0.595 56.396 55.803 -0.003 0.000 0.882 9 Q CB 0.822 29.560 28.738 0.000 0.000 1.235 9 Q HN 0.829 nan 8.270 nan 0.000 0.439 10 T N -0.151 114.389 114.554 -0.024 0.000 2.969 10 T HA 0.381 4.726 4.350 -0.009 0.000 0.258 10 T C 0.332 175.013 174.700 -0.031 0.000 0.962 10 T CA -0.358 61.726 62.100 -0.027 0.000 0.903 10 T CB 0.533 69.378 68.868 -0.038 0.000 1.177 10 T HN 0.526 nan 8.240 nan 0.000 0.511 11 R N -0.523 119.956 120.500 -0.035 0.000 2.781 11 R HA 0.703 5.037 4.340 -0.009 0.000 0.269 11 R C -0.345 175.938 176.300 -0.029 0.000 1.025 11 R CA -0.842 55.237 56.100 -0.034 0.000 0.914 11 R CB 1.775 32.047 30.300 -0.046 0.000 1.236 11 R HN 0.242 nan 8.270 nan 0.000 0.465 12 G N -0.112 108.673 108.800 -0.025 0.000 3.107 12 G HA2 0.374 4.328 3.960 -0.009 0.000 0.232 12 G HA3 0.374 4.328 3.960 -0.009 0.000 0.232 12 G C 0.479 175.366 174.900 -0.022 0.000 1.339 12 G CA -0.710 44.378 45.100 -0.020 0.000 1.033 12 G HN 0.395 nan 8.290 nan 0.000 0.567 13 L N -0.550 120.663 121.223 -0.016 0.000 2.017 13 L HA -0.037 4.297 4.340 -0.009 0.000 0.208 13 L C 2.799 179.659 176.870 -0.018 0.000 1.073 13 L CA 0.558 55.389 54.840 -0.016 0.000 0.745 13 L CB -0.180 41.873 42.059 -0.009 0.000 0.894 13 L HN 0.299 nan 8.230 nan 0.000 0.432 14 L N -0.130 121.084 121.223 -0.016 0.000 1.976 14 L HA -0.159 4.176 4.340 -0.009 0.000 0.209 14 L C 2.524 179.382 176.870 -0.021 0.000 1.071 14 L CA 2.362 57.192 54.840 -0.016 0.000 0.746 14 L CB -1.748 40.303 42.059 -0.013 0.000 0.890 14 L HN 0.318 nan 8.230 nan 0.000 0.432 15 G N -1.080 107.706 108.800 -0.024 0.000 2.469 15 G HA2 -0.355 3.600 3.960 -0.009 0.000 0.219 15 G HA3 -0.355 3.600 3.960 -0.009 0.000 0.219 15 G C 1.930 176.808 174.900 -0.037 0.000 1.150 15 G CA 1.031 46.114 45.100 -0.030 0.000 0.763 15 G HN 0.550 nan 8.290 nan 0.000 0.561 16 C N 0.235 119.512 119.300 -0.038 0.000 2.429 16 C HA 0.032 4.487 4.460 -0.009 0.000 0.277 16 C C 2.913 177.878 174.990 -0.041 0.000 1.262 16 C CA 0.977 59.967 59.018 -0.047 0.000 1.733 16 C CB -1.029 26.684 27.740 -0.046 0.000 2.010 16 C HN 0.466 nan 8.230 nan 0.000 0.483 17 I N 0.518 121.070 120.570 -0.030 0.000 2.252 17 I HA -0.139 4.026 4.170 -0.009 0.000 0.245 17 I C 2.349 178.450 176.117 -0.026 0.000 1.102 17 I CA 1.599 62.884 61.300 -0.024 0.000 1.385 17 I CB -0.391 37.599 38.000 -0.017 0.000 1.064 17 I HN 0.308 nan 8.210 nan 0.000 0.414 18 I N 0.412 120.966 120.570 -0.026 0.000 2.127 18 I HA -0.297 3.868 4.170 -0.009 0.000 0.241 18 I C 2.501 178.598 176.117 -0.033 0.000 1.075 18 I CA 1.735 63.019 61.300 -0.026 0.000 1.334 18 I CB -0.666 37.319 38.000 -0.025 0.000 1.040 18 I HN 0.227 nan 8.210 nan 0.000 0.405 19 T N 0.042 114.572 114.554 -0.042 0.000 2.833 19 T HA -0.142 4.203 4.350 -0.009 0.000 0.269 19 T C 2.035 176.701 174.700 -0.057 0.000 1.054 19 T CA 1.626 63.694 62.100 -0.053 0.000 1.135 19 T CB -0.244 68.584 68.868 -0.066 0.000 0.869 19 T HN 0.322 nan 8.240 nan 0.000 0.466 20 S N 1.592 117.262 115.700 -0.051 0.000 2.382 20 S HA 0.050 4.514 4.470 -0.009 0.000 0.228 20 S C 1.998 176.577 174.600 -0.034 0.000 1.027 20 S CA 0.870 59.042 58.200 -0.046 0.000 0.991 20 S CB -0.384 62.796 63.200 -0.035 0.000 0.823 20 S HN 0.405 nan 8.310 nan 0.000 0.469 21 L N 1.241 122.447 121.223 -0.028 0.000 2.162 21 L HA -0.010 4.325 4.340 -0.009 0.000 0.205 21 L C 2.771 179.627 176.870 -0.023 0.000 1.086 21 L CA 1.432 56.259 54.840 -0.021 0.000 0.778 21 L CB -0.988 41.061 42.059 -0.017 0.000 0.928 21 L HN 0.441 nan 8.230 nan 0.000 0.446 22 T N -3.421 111.116 114.554 -0.029 0.000 3.081 22 T HA 0.109 4.454 4.350 -0.009 0.000 0.255 22 T C 1.532 176.210 174.700 -0.037 0.000 1.113 22 T CA 0.419 62.501 62.100 -0.029 0.000 1.082 22 T CB 0.012 68.862 68.868 -0.030 0.000 0.939 22 T HN 0.415 nan 8.240 nan 0.000 0.506 23 G N 1.817 110.590 108.800 -0.046 0.000 2.361 23 G HA2 -0.321 3.633 3.960 -0.009 0.000 0.294 23 G HA3 -0.321 3.633 3.960 -0.009 0.000 0.294 23 G C 0.080 174.940 174.900 -0.067 0.000 1.004 23 G CA 0.478 45.542 45.100 -0.059 0.000 0.870 23 G HN 0.807 nan 8.290 nan 0.000 0.510 24 R N 0.144 120.605 120.500 -0.064 0.000 2.545 24 R HA 0.349 4.684 4.340 -0.009 0.000 0.289 24 R C -1.507 174.754 176.300 -0.065 0.000 1.327 24 R CA -0.663 55.401 56.100 -0.061 0.000 1.040 24 R CB 0.657 30.930 30.300 -0.045 0.000 1.176 24 R HN 0.182 nan 8.270 nan 0.000 0.518 25 D N 2.827 123.179 120.400 -0.080 0.000 2.396 25 D HA 0.113 4.748 4.640 -0.009 0.000 0.225 25 D C 0.123 176.384 176.300 -0.065 0.000 1.121 25 D CA -0.206 53.747 54.000 -0.079 0.000 0.853 25 D CB 1.177 41.915 40.800 -0.104 0.000 1.043 25 D HN 0.359 nan 8.370 nan 0.000 0.500 26 K N 2.526 122.895 120.400 -0.052 0.000 2.387 26 K HA 0.131 4.446 4.320 -0.009 0.000 0.198 26 K C 0.018 176.595 176.600 -0.039 0.000 1.022 26 K CA -0.299 55.962 56.287 -0.042 0.000 1.128 26 K CB 0.032 32.511 32.500 -0.034 0.000 0.853 26 K HN 0.491 nan 8.250 nan 0.000 0.523 27 N N 1.848 120.521 118.700 -0.044 0.000 2.415 27 N HA -0.043 4.691 4.740 -0.009 0.000 0.248 27 N C -0.168 175.319 175.510 -0.039 0.000 1.271 27 N CA -0.043 52.983 53.050 -0.040 0.000 0.913 27 N CB 0.531 38.992 38.487 -0.044 0.000 1.129 27 N HN 0.067 nan 8.380 nan 0.000 0.444 28 Q N 1.193 120.974 119.800 -0.031 0.000 2.330 28 Q HA 0.107 4.441 4.340 -0.009 0.000 0.279 28 Q C -1.055 174.924 176.000 -0.034 0.000 1.024 28 Q CA -0.125 55.661 55.803 -0.028 0.000 0.900 28 Q CB 0.597 29.323 28.738 -0.019 0.000 1.221 28 Q HN 0.284 nan 8.270 nan 0.000 0.396 29 V N 4.083 123.975 119.914 -0.036 0.000 2.532 29 V HA 0.425 4.539 4.120 -0.009 0.000 0.295 29 V C -0.328 175.747 176.094 -0.031 0.000 1.041 29 V CA -0.283 61.993 62.300 -0.041 0.000 0.926 29 V CB 1.783 33.578 31.823 -0.047 0.000 0.992 29 V HN 0.944 nan 8.190 nan 0.000 0.457 30 D N 1.137 121.516 120.400 -0.034 0.000 2.653 30 D HA 0.617 5.252 4.640 -0.009 0.000 0.258 30 D C -0.371 175.903 176.300 -0.045 0.000 1.252 30 D CA 0.974 54.955 54.000 -0.031 0.000 0.777 30 D CB 2.032 42.819 40.800 -0.021 0.000 1.339 30 D HN 1.069 nan 8.370 nan 0.000 0.422 31 G N 1.009 109.778 108.800 -0.050 0.000 2.663 31 G HA2 -0.080 3.875 3.960 -0.009 0.000 0.686 31 G HA3 -0.080 3.875 3.960 -0.009 0.000 0.686 31 G C 0.116 174.984 174.900 -0.054 0.000 1.288 31 G CA 0.195 45.250 45.100 -0.075 0.000 0.836 31 G HN 0.439 nan 8.290 nan 0.000 0.584 32 E N -1.356 118.807 120.200 -0.062 0.000 2.140 32 E HA 0.299 4.644 4.350 -0.009 0.000 0.191 32 E C 1.185 177.780 176.600 -0.009 0.000 0.973 32 E CA 1.147 57.527 56.400 -0.033 0.000 0.829 32 E CB 0.434 30.106 29.700 -0.047 0.000 0.781 32 E HN 0.581 nan 8.360 nan 0.000 0.466 33 V N 2.057 121.955 119.914 -0.026 0.000 2.495 33 V HA 0.299 4.414 4.120 -0.009 0.000 0.298 33 V C -0.488 175.592 176.094 -0.024 0.000 1.031 33 V CA -0.963 61.335 62.300 -0.003 0.000 0.871 33 V CB 1.718 33.538 31.823 -0.005 0.000 0.988 33 V HN 0.021 nan 8.190 nan 0.000 0.432 34 Q N 2.695 122.489 119.800 -0.010 0.000 2.282 34 Q HA 0.514 4.849 4.340 -0.009 0.000 0.260 34 Q C -0.701 175.256 176.000 -0.071 0.000 0.964 34 Q CA -0.629 55.146 55.803 -0.046 0.000 0.880 34 Q CB 2.389 31.097 28.738 -0.050 0.000 1.286 34 Q HN 0.544 nan 8.270 nan 0.000 0.445 35 V N 4.529 124.383 119.914 -0.101 0.000 2.372 35 V HA 0.254 4.368 4.120 -0.009 0.000 0.261 35 V C 0.334 176.301 176.094 -0.212 0.000 1.055 35 V CA -0.230 61.987 62.300 -0.138 0.000 0.930 35 V CB -0.003 31.754 31.823 -0.110 0.000 1.031 35 V HN 0.516 nan 8.190 nan 0.000 0.479 36 L N 3.887 124.898 121.223 -0.353 0.000 2.360 36 L HA 0.740 5.075 4.340 -0.009 0.000 0.271 36 L C 0.267 176.793 176.870 -0.574 0.000 1.057 36 L CA -0.036 54.502 54.840 -0.503 0.000 0.803 36 L CB 1.844 43.480 42.059 -0.705 0.000 1.207 36 L HN 0.648 nan 8.230 nan 0.000 0.445 37 S N -0.197 115.266 115.700 -0.395 0.000 2.588 37 S HA 0.765 5.230 4.470 -0.009 0.000 0.275 37 S C -0.456 174.072 174.600 -0.120 0.000 1.130 37 S CA -0.236 57.824 58.200 -0.234 0.000 0.855 37 S CB 2.005 65.124 63.200 -0.136 0.000 1.116 37 S HN 0.814 nan 8.310 nan 0.000 0.472 38 T N 0.105 114.656 114.554 -0.006 0.000 2.644 38 T HA 0.788 5.133 4.350 -0.009 0.000 0.253 38 T C 1.381 176.092 174.700 0.018 0.000 0.910 38 T CA 0.063 62.181 62.100 0.030 0.000 1.066 38 T CB 0.392 69.323 68.868 0.104 0.000 1.484 38 T HN 0.819 nan 8.240 nan 0.000 0.560 39 A N 0.741 123.575 122.820 0.023 0.000 1.840 39 A HA 0.099 4.413 4.320 -0.009 0.000 0.214 39 A C 2.532 180.132 177.584 0.027 0.000 1.198 39 A CA 2.309 54.356 52.037 0.017 0.000 0.608 39 A CB -1.785 17.223 19.000 0.013 0.000 0.839 39 A HN 1.024 nan 8.150 nan 0.000 0.443 40 T N -0.969 113.608 114.554 0.038 0.000 2.732 40 T HA 0.032 4.377 4.350 -0.009 0.000 0.261 40 T C 0.918 175.654 174.700 0.060 0.000 1.040 40 T CA 1.119 63.244 62.100 0.042 0.000 1.145 40 T CB -0.425 68.465 68.868 0.037 0.000 0.866 40 T HN 0.734 nan 8.240 nan 0.000 0.427 41 Q N -0.359 119.497 119.800 0.094 0.000 2.544 41 Q HA 0.768 5.103 4.340 -0.009 0.000 0.291 41 Q C -1.378 174.744 176.000 0.203 0.000 1.068 41 Q CA -1.110 54.775 55.803 0.138 0.000 0.785 41 Q CB 2.176 30.995 28.738 0.136 0.000 1.481 41 Q HN 0.123 nan 8.270 nan 0.000 0.430 42 S N 0.157 115.990 115.700 0.221 0.000 2.549 42 S HA 0.903 5.367 4.470 -0.009 0.000 0.280 42 S C -1.643 173.110 174.600 0.254 0.000 1.109 42 S CA -0.477 57.795 58.200 0.119 0.000 0.905 42 S CB 0.873 64.071 63.200 -0.002 0.000 1.081 42 S HN 0.609 nan 8.310 nan 0.000 0.477 43 F N 0.888 120.825 119.950 -0.022 0.000 3.250 43 F HA 0.659 5.182 4.527 -0.008 0.000 0.326 43 F C -2.185 173.616 175.800 0.002 0.000 1.154 43 F CA -1.369 56.621 58.000 -0.017 0.000 0.870 43 F CB 0.484 39.459 39.000 -0.042 0.000 1.476 43 F HN 0.434 nan 8.300 nan 0.000 0.491 44 L N 1.394 122.742 121.223 0.208 0.000 2.322 44 L HA 0.934 5.268 4.340 -0.009 0.000 0.269 44 L C -0.371 176.625 176.870 0.209 0.000 1.012 44 L CA -1.203 53.702 54.840 0.108 0.000 0.815 44 L CB 1.755 43.887 42.059 0.121 0.000 1.295 44 L HN 0.978 nan 8.230 nan 0.000 0.438 45 A N 0.567 123.472 122.820 0.143 0.000 2.380 45 A HA 0.844 5.159 4.320 -0.009 0.000 0.315 45 A C -0.721 176.968 177.584 0.174 0.000 1.101 45 A CA -0.442 51.727 52.037 0.220 0.000 0.771 45 A CB 1.759 20.907 19.000 0.245 0.000 1.287 45 A HN 0.603 nan 8.150 nan 0.000 0.436 46 T N 1.128 115.817 114.554 0.226 0.000 2.812 46 T HA 0.390 4.734 4.350 -0.009 0.000 0.282 46 T C -0.649 174.205 174.700 0.256 0.000 0.990 46 T CA -0.170 62.048 62.100 0.195 0.000 0.960 46 T CB 0.538 69.514 68.868 0.180 0.000 0.948 46 T HN 0.680 nan 8.240 nan 0.000 0.438 47 C N 4.212 123.617 119.300 0.174 0.000 2.373 47 C HA 0.603 5.058 4.460 -0.009 0.000 0.354 47 C C 0.373 175.486 174.990 0.204 0.000 1.249 47 C CA -0.840 58.282 59.018 0.173 0.000 1.784 47 C CB -1.356 26.435 27.740 0.085 0.000 2.408 47 C HN 0.644 nan 8.230 nan 0.000 0.542 48 V N 4.914 125.033 119.914 0.342 0.000 2.483 48 V HA 0.430 4.545 4.120 -0.009 0.000 0.297 48 V C -0.305 175.972 176.094 0.306 0.000 1.027 48 V CA -0.592 61.877 62.300 0.283 0.000 0.855 48 V CB 1.469 33.427 31.823 0.225 0.000 0.995 48 V HN 0.905 nan 8.190 nan 0.000 0.424 49 N N 3.680 122.485 118.700 0.174 0.000 2.696 49 N HA -0.191 4.544 4.740 -0.009 0.000 0.256 49 N C 1.126 176.709 175.510 0.122 0.000 1.031 49 N CA 1.471 54.605 53.050 0.141 0.000 0.730 49 N CB -0.987 37.591 38.487 0.153 0.000 0.894 49 N HN 1.667 nan 8.380 nan 0.000 0.544 50 G N -2.368 106.481 108.800 0.082 0.000 2.179 50 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.257 50 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.257 50 G C -0.125 174.772 174.900 -0.005 0.000 1.010 50 G CA 0.476 45.598 45.100 0.038 0.000 0.736 50 G HN 0.685 nan 8.290 nan 0.000 0.513 51 V N -0.029 119.871 119.914 -0.025 0.000 2.569 51 V HA 0.353 4.467 4.120 -0.009 0.000 0.301 51 V C 0.606 176.529 176.094 -0.285 0.000 1.044 51 V CA -0.915 61.226 62.300 -0.265 0.000 0.874 51 V CB 1.829 33.270 31.823 -0.636 0.000 1.002 51 V HN 0.365 nan 8.190 nan 0.000 0.424 52 C N 5.092 124.302 119.300 -0.150 0.000 2.619 52 C HA 0.263 4.717 4.460 -0.009 0.000 0.389 52 C C -0.004 174.946 174.990 -0.067 0.000 1.314 52 C CA -0.707 58.332 59.018 0.035 0.000 1.678 52 C CB -1.432 26.449 27.740 0.235 0.000 2.398 52 C HN 0.795 nan 8.230 nan 0.000 0.582 53 W N 2.557 123.928 121.300 0.119 0.000 2.438 53 W HA 0.602 5.258 4.660 -0.007 0.000 0.324 53 W C 0.649 177.232 176.519 0.108 0.000 1.119 53 W CA -0.103 57.277 57.345 0.057 0.000 1.221 53 W CB 1.103 30.577 29.460 0.022 0.000 1.253 53 W HN 0.594 nan 8.180 nan 0.000 0.555 54 T N 0.423 115.149 114.554 0.288 0.000 2.645 54 T HA 0.552 4.897 4.350 -0.009 0.000 0.300 54 T C -1.174 173.613 174.700 0.147 0.000 1.210 54 T CA -0.677 61.583 62.100 0.266 0.000 1.034 54 T CB 0.526 69.652 68.868 0.430 0.000 1.537 54 T HN 0.410 nan 8.240 nan 0.000 0.492 55 V N 1.549 121.479 119.914 0.028 0.000 2.539 55 V HA 0.536 4.650 4.120 -0.009 0.000 0.292 55 V C 0.878 176.862 176.094 -0.183 0.000 1.045 55 V CA -0.463 61.779 62.300 -0.096 0.000 0.945 55 V CB 0.916 32.571 31.823 -0.280 0.000 0.993 55 V HN 0.936 nan 8.190 nan 0.000 0.464 56 Y N 3.959 124.177 120.300 -0.137 0.000 2.293 56 Y HA -0.161 4.385 4.550 -0.007 0.000 0.291 56 Y C 2.461 178.267 175.900 -0.156 0.000 1.137 56 Y CA 2.292 60.323 58.100 -0.116 0.000 1.202 56 Y CB -0.200 38.234 38.460 -0.043 0.000 0.990 56 Y HN 0.933 nan 8.280 nan 0.000 0.537 57 H N -2.221 116.789 119.070 -0.099 0.000 2.561 57 H HA 0.098 4.649 4.556 -0.008 0.000 0.278 57 H C 1.641 176.761 175.328 -0.346 0.000 1.014 57 H CA 1.087 57.031 56.048 -0.175 0.000 1.211 57 H CB -0.209 29.498 29.762 -0.090 0.000 1.365 57 H HN 0.477 nan 8.280 nan 0.000 0.594 58 G N 0.060 108.307 108.800 -0.921 0.000 2.828 58 G HA2 0.197 4.152 3.960 -0.009 0.000 0.201 58 G HA3 0.197 4.152 3.960 -0.009 0.000 0.201 58 G C 1.749 176.257 174.900 -0.654 0.000 1.102 58 G CA 0.375 44.784 45.100 -1.152 0.000 0.815 58 G HN 0.489 nan 8.290 nan 0.000 0.590 59 A N 0.068 122.615 122.820 -0.455 0.000 2.021 59 A HA 0.489 4.804 4.320 -0.009 0.000 0.216 59 A C 1.981 179.508 177.584 -0.095 0.000 1.163 59 A CA 1.640 53.751 52.037 0.123 0.000 0.676 59 A CB -0.795 18.406 19.000 0.336 0.000 0.818 59 A HN 1.742 nan 8.150 nan 0.000 0.453 60 G N -0.384 108.113 108.800 -0.505 0.000 2.574 60 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.286 60 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.286 60 G C 0.794 175.441 174.900 -0.421 0.000 1.212 60 G CA 1.271 45.870 45.100 -0.836 0.000 0.979 60 G HN 1.604 nan 8.290 nan 0.000 0.557 61 S N 0.014 115.657 115.700 -0.095 0.000 2.574 61 S HA 0.451 4.916 4.470 -0.009 0.000 0.242 61 S C 0.607 175.280 174.600 0.123 0.000 0.982 61 S CA 0.528 58.789 58.200 0.101 0.000 0.977 61 S CB 0.322 63.616 63.200 0.157 0.000 0.814 61 S HN 0.739 nan 8.310 nan 0.000 0.464 62 K N 2.504 122.993 120.400 0.149 0.000 2.180 62 K HA 0.292 4.607 4.320 -0.009 0.000 0.251 62 K C 0.729 177.534 176.600 0.342 0.000 1.014 62 K CA -0.003 56.398 56.287 0.191 0.000 0.913 62 K CB 0.319 32.914 32.500 0.159 0.000 1.008 62 K HN 0.442 nan 8.250 nan 0.000 0.490 63 T N -0.987 113.696 114.554 0.215 0.000 2.788 63 T HA 0.278 4.623 4.350 -0.009 0.000 0.287 63 T C -0.238 174.402 174.700 -0.100 0.000 1.007 63 T CA -0.899 61.306 62.100 0.174 0.000 1.005 63 T CB 0.569 69.466 68.868 0.048 0.000 1.012 63 T HN 0.290 nan 8.240 nan 0.000 0.530 64 L N 1.582 122.500 121.223 -0.507 0.000 2.287 64 L HA 0.667 5.002 4.340 -0.009 0.000 0.287 64 L C 0.208 176.825 176.870 -0.423 0.000 1.022 64 L CA -0.758 53.591 54.840 -0.819 0.000 0.814 64 L CB 0.553 41.672 42.059 -1.568 0.000 1.217 64 L HN 0.980 nan 8.230 nan 0.000 0.420 65 A N 4.109 126.743 122.820 -0.309 0.000 2.515 65 A HA 0.558 4.872 4.320 -0.009 0.000 0.263 65 A C 0.505 177.974 177.584 -0.192 0.000 1.096 65 A CA 0.567 52.486 52.037 -0.197 0.000 0.769 65 A CB -0.858 18.050 19.000 -0.154 0.000 1.040 65 A HN 0.945 nan 8.150 nan 0.000 0.505 66 G N 2.053 110.765 108.800 -0.147 0.000 2.788 66 G HA2 0.655 4.610 3.960 -0.009 0.000 0.293 66 G HA3 0.655 4.610 3.960 -0.009 0.000 0.293 66 G C -1.765 173.086 174.900 -0.083 0.000 1.305 66 G CA -1.057 43.971 45.100 -0.121 0.000 1.005 66 G HN 0.352 nan 8.290 nan 0.000 0.496 67 P HA -0.060 nan 4.420 nan 0.000 0.214 67 P C 1.198 178.473 177.300 -0.041 0.000 1.162 67 P CA 1.344 64.414 63.100 -0.050 0.000 0.879 67 P CB 0.294 31.968 31.700 -0.043 0.000 0.786 68 K N -0.708 119.669 120.400 -0.038 0.000 2.439 68 K HA 0.229 4.544 4.320 -0.009 0.000 0.197 68 K C 1.247 177.828 176.600 -0.030 0.000 1.041 68 K CA 0.706 56.975 56.287 -0.029 0.000 0.970 68 K CB -0.097 32.389 32.500 -0.023 0.000 0.773 68 K HN 0.284 nan 8.250 nan 0.000 0.479 69 G N 1.204 109.980 108.800 -0.041 0.000 2.357 69 G HA2 -0.056 3.898 3.960 -0.009 0.000 0.289 69 G HA3 -0.056 3.898 3.960 -0.009 0.000 0.289 69 G C -3.189 171.679 174.900 -0.054 0.000 1.302 69 G CA -1.218 43.857 45.100 -0.041 0.000 0.936 69 G HN -0.231 nan 8.290 nan 0.000 0.513 70 P HA 0.429 nan 4.420 nan 0.000 0.271 70 P C -0.366 176.909 177.300 -0.041 0.000 1.216 70 P CA 0.148 63.213 63.100 -0.059 0.000 0.771 70 P CB 0.737 32.417 31.700 -0.033 0.000 0.864 71 I N 2.402 122.930 120.570 -0.070 0.000 2.330 71 I HA 0.169 4.333 4.170 -0.009 0.000 0.289 71 I C 0.847 177.041 176.117 0.130 0.000 1.001 71 I CA -0.443 60.852 61.300 -0.008 0.000 1.193 71 I CB 1.114 39.070 38.000 -0.074 0.000 1.345 71 I HN 0.162 nan 8.210 nan 0.000 0.461 72 T N 5.522 120.168 114.554 0.153 0.000 2.926 72 T HA 0.071 4.415 4.350 -0.009 0.000 0.307 72 T C 0.188 175.062 174.700 0.291 0.000 1.059 72 T CA -0.359 61.860 62.100 0.198 0.000 1.122 72 T CB 0.368 69.298 68.868 0.103 0.000 0.972 72 T HN 0.496 nan 8.240 nan 0.000 0.545 73 Q N 2.046 121.973 119.800 0.213 0.000 2.289 73 Q HA 0.098 4.433 4.340 -0.009 0.000 0.273 73 Q C 1.241 177.221 176.000 -0.034 0.000 1.029 73 Q CA -0.257 55.509 55.803 -0.062 0.000 0.896 73 Q CB 0.570 29.178 28.738 -0.216 0.000 1.182 73 Q HN 0.692 nan 8.270 nan 0.000 0.385 74 M N 1.682 121.246 119.600 -0.059 0.000 2.506 74 M HA 0.096 4.571 4.480 -0.009 0.000 0.260 74 M C -0.455 175.867 176.300 0.037 0.000 1.104 74 M CA 1.132 56.423 55.300 -0.015 0.000 1.112 74 M CB 0.337 32.919 32.600 -0.031 0.000 1.401 74 M HN 0.477 nan 8.290 nan 0.000 0.473 75 Y N -0.263 119.935 120.300 -0.170 0.000 2.504 75 Y HA 0.612 5.156 4.550 -0.010 0.000 0.344 75 Y C -1.570 174.272 175.900 -0.096 0.000 1.023 75 Y CA -0.752 57.296 58.100 -0.086 0.000 1.020 75 Y CB 2.032 40.485 38.460 -0.012 0.000 1.282 75 Y HN 0.055 nan 8.280 nan 0.000 0.454 76 T N 5.093 119.324 114.554 -0.538 0.000 3.348 76 T HA 0.216 4.561 4.350 -0.009 0.000 0.328 76 T C -1.559 172.863 174.700 -0.463 0.000 0.913 76 T CA -0.716 61.190 62.100 -0.323 0.000 1.043 76 T CB 0.251 69.016 68.868 -0.170 0.000 1.021 76 T HN 0.645 nan 8.240 nan 0.000 0.461 77 N N 2.258 120.754 118.700 -0.340 0.000 2.491 77 N HA 0.439 5.174 4.740 -0.009 0.000 0.274 77 N C 1.027 176.384 175.510 -0.255 0.000 1.023 77 N CA -0.494 52.391 53.050 -0.275 0.000 0.902 77 N CB 1.199 39.610 38.487 -0.127 0.000 1.267 77 N HN 0.180 nan 8.380 nan 0.000 0.503 78 V N 2.603 122.269 119.914 -0.414 0.000 2.323 78 V HA -0.166 3.949 4.120 -0.009 0.000 0.244 78 V C 1.532 177.482 176.094 -0.241 0.000 1.041 78 V CA 1.419 63.382 62.300 -0.563 0.000 1.025 78 V CB -0.383 31.066 31.823 -0.624 0.000 0.656 78 V HN 0.699 nan 8.190 nan 0.000 0.451 79 D N 0.566 120.867 120.400 -0.164 0.000 2.108 79 D HA -0.227 4.408 4.640 -0.009 0.000 0.190 79 D C 2.289 178.561 176.300 -0.047 0.000 0.995 79 D CA 2.013 55.961 54.000 -0.088 0.000 0.834 79 D CB -0.334 40.423 40.800 -0.071 0.000 0.967 79 D HN 0.725 nan 8.370 nan 0.000 0.446 80 Q N 0.168 119.954 119.800 -0.024 0.000 2.482 80 Q HA -0.043 4.292 4.340 -0.009 0.000 0.209 80 Q C -0.212 175.816 176.000 0.047 0.000 0.961 80 Q CA 0.746 56.557 55.803 0.013 0.000 0.945 80 Q CB 0.178 28.938 28.738 0.037 0.000 1.012 80 Q HN -0.002 nan 8.270 nan 0.000 0.515 81 D N -0.443 119.982 120.400 0.042 0.000 2.746 81 D HA -0.173 4.461 4.640 -0.009 0.000 0.236 81 D C -1.582 174.811 176.300 0.155 0.000 1.129 81 D CA 0.589 54.658 54.000 0.115 0.000 0.691 81 D CB -1.051 39.830 40.800 0.136 0.000 1.077 81 D HN 0.431 nan 8.370 nan 0.000 0.432 82 L N 0.144 121.472 121.223 0.175 0.000 2.386 82 L HA 0.768 5.103 4.340 -0.009 0.000 0.271 82 L C -0.794 176.265 176.870 0.314 0.000 0.993 82 L CA -0.850 54.146 54.840 0.259 0.000 0.819 82 L CB 2.069 44.311 42.059 0.305 0.000 1.294 82 L HN 0.069 nan 8.230 nan 0.000 0.414 83 V N 1.128 121.185 119.914 0.239 0.000 3.007 83 V HA 1.079 5.194 4.120 -0.009 0.000 0.311 83 V C -0.423 175.608 176.094 -0.106 0.000 1.120 83 V CA 0.006 62.341 62.300 0.058 0.000 0.980 83 V CB 1.579 33.277 31.823 -0.208 0.000 1.033 83 V HN 1.013 nan 8.190 nan 0.000 0.429 84 G N 2.493 111.080 108.800 -0.355 0.000 2.662 84 G HA2 0.641 4.596 3.960 -0.009 0.000 0.302 84 G HA3 0.641 4.596 3.960 -0.009 0.000 0.302 84 G C -1.512 172.984 174.900 -0.673 0.000 1.389 84 G CA -0.577 44.088 45.100 -0.725 0.000 0.998 84 G HN 0.727 nan 8.290 nan 0.000 0.502 85 W N 0.954 122.090 121.300 -0.274 0.000 2.627 85 W HA 0.398 5.056 4.660 -0.004 0.000 0.339 85 W C -2.376 174.008 176.519 -0.225 0.000 1.058 85 W CA -2.443 54.794 57.345 -0.180 0.000 1.223 85 W CB 1.993 31.388 29.460 -0.108 0.000 1.389 85 W HN 0.275 nan 8.180 nan 0.000 0.541 86 P HA 0.030 nan 4.420 nan 0.000 0.262 86 P C -0.045 177.272 177.300 0.030 0.000 1.199 86 P CA 0.443 63.550 63.100 0.011 0.000 0.763 86 P CB 0.168 31.882 31.700 0.023 0.000 0.790 87 A N 6.803 129.621 122.820 -0.002 0.000 2.511 87 A HA 0.332 4.647 4.320 -0.009 0.000 0.242 87 A C -1.622 175.955 177.584 -0.011 0.000 1.069 87 A CA -0.741 51.297 52.037 0.001 0.000 0.763 87 A CB -1.027 17.974 19.000 0.001 0.000 1.001 87 A HN 0.416 nan 8.150 nan 0.000 0.498 88 P HA 0.316 nan 4.420 nan 0.000 0.274 88 P C -2.748 174.536 177.300 -0.027 0.000 1.246 88 P CA -1.406 61.671 63.100 -0.037 0.000 0.795 88 P CB -0.294 31.369 31.700 -0.063 0.000 1.006 89 P HA 0.151 nan 4.420 nan 0.000 0.271 89 P C 0.745 178.033 177.300 -0.020 0.000 1.220 89 P CA 0.595 63.685 63.100 -0.018 0.000 0.768 89 P CB 0.432 32.122 31.700 -0.016 0.000 0.848 90 G N 1.833 110.624 108.800 -0.016 0.000 2.391 90 G HA2 -0.104 3.850 3.960 -0.009 0.000 0.204 90 G HA3 -0.104 3.850 3.960 -0.009 0.000 0.204 90 G C 0.323 175.213 174.900 -0.017 0.000 1.012 90 G CA -0.002 45.088 45.100 -0.017 0.000 0.651 90 G HN 0.836 nan 8.290 nan 0.000 0.494 91 A N 1.049 123.859 122.820 -0.017 0.000 2.511 91 A HA 0.605 4.919 4.320 -0.009 0.000 0.242 91 A C 0.671 178.251 177.584 -0.007 0.000 1.069 91 A CA 0.371 52.400 52.037 -0.013 0.000 0.763 91 A CB 0.056 19.052 19.000 -0.007 0.000 1.001 91 A HN 0.509 nan 8.150 nan 0.000 0.498 92 R N 2.521 123.014 120.500 -0.010 0.000 2.205 92 R HA 0.264 4.599 4.340 -0.009 0.000 0.342 92 R C -0.174 176.126 176.300 0.000 0.000 1.058 92 R CA -0.030 56.065 56.100 -0.010 0.000 0.904 92 R CB 0.989 31.275 30.300 -0.024 0.000 1.089 92 R HN 0.612 nan 8.270 nan 0.000 0.471 93 S N 4.366 120.073 115.700 0.012 0.000 2.481 93 S HA 0.240 4.704 4.470 -0.009 0.000 0.276 93 S C 0.576 175.188 174.600 0.020 0.000 1.247 93 S CA -0.470 57.750 58.200 0.033 0.000 1.053 93 S CB 0.350 63.578 63.200 0.047 0.000 0.925 93 S HN 0.415 nan 8.310 nan 0.000 0.491 94 M N 2.840 122.454 119.600 0.023 0.000 2.012 94 M HA 0.319 4.794 4.480 -0.009 0.000 0.248 94 M C 0.605 176.918 176.300 0.021 0.000 1.238 94 M CA -0.362 54.930 55.300 -0.013 0.000 0.980 94 M CB 0.742 33.327 32.600 -0.025 0.000 1.346 94 M HN 0.641 nan 8.290 nan 0.000 0.511 95 T N -0.425 114.135 114.554 0.010 0.000 2.909 95 T HA 0.582 4.926 4.350 -0.009 0.000 0.299 95 T C -2.791 172.009 174.700 0.166 0.000 1.073 95 T CA -1.866 60.297 62.100 0.104 0.000 0.999 95 T CB 1.949 70.916 68.868 0.164 0.000 1.098 95 T HN 0.236 nan 8.240 nan 0.000 0.477 96 P HA 0.205 nan 4.420 nan 0.000 0.271 96 P C 0.734 178.090 177.300 0.094 0.000 1.244 96 P CA -0.539 62.607 63.100 0.076 0.000 0.793 96 P CB 0.279 31.991 31.700 0.020 0.000 0.984 97 C N -0.028 119.296 119.300 0.039 0.000 2.496 97 C HA -0.112 4.343 4.460 -0.009 0.000 0.281 97 C C 0.854 175.780 174.990 -0.106 0.000 1.250 97 C CA 2.097 61.116 59.018 0.001 0.000 1.717 97 C CB -1.849 25.898 27.740 0.011 0.000 2.082 97 C HN 0.786 nan 8.230 nan 0.000 0.472 98 T N -1.145 113.369 114.554 -0.067 0.000 4.194 98 T HA -0.239 4.105 4.350 -0.009 0.000 0.339 98 T C 0.321 174.973 174.700 -0.081 0.000 0.757 98 T CA 0.855 62.908 62.100 -0.078 0.000 1.931 98 T CB -2.652 66.151 68.868 -0.108 0.000 1.886 98 T HN 1.247 nan 8.240 nan 0.000 0.878 99 C N -2.413 116.854 119.300 -0.055 0.000 4.914 99 C HA 0.621 5.075 4.460 -0.009 0.000 0.505 99 C C 2.126 177.107 174.990 -0.016 0.000 1.350 99 C CA 0.813 59.806 59.018 -0.041 0.000 2.421 99 C CB 0.104 27.811 27.740 -0.055 0.000 3.334 99 C HN 2.121 nan 8.230 nan 0.000 0.512 100 G N 1.950 110.747 108.800 -0.005 0.000 2.143 100 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.249 100 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.249 100 G C 0.088 174.998 174.900 0.017 0.000 0.981 100 G CA 0.929 46.035 45.100 0.009 0.000 0.665 100 G HN 1.662 nan 8.290 nan 0.000 0.528 101 S N -0.361 115.350 115.700 0.017 0.000 2.552 101 S HA 0.459 4.923 4.470 -0.009 0.000 0.289 101 S C 1.579 176.195 174.600 0.027 0.000 1.304 101 S CA 0.886 59.101 58.200 0.025 0.000 1.063 101 S CB 0.972 64.194 63.200 0.037 0.000 0.848 101 S HN 0.555 nan 8.310 nan 0.000 0.499 102 S N 2.449 118.163 115.700 0.022 0.000 2.558 102 S HA 0.094 4.559 4.470 -0.009 0.000 0.217 102 S C -0.260 174.337 174.600 -0.004 0.000 0.975 102 S CA -0.114 58.097 58.200 0.018 0.000 0.912 102 S CB -0.068 63.142 63.200 0.017 0.000 0.776 102 S HN 0.740 nan 8.310 nan 0.000 0.526 103 D N 2.472 122.873 120.400 0.000 0.000 2.422 103 D HA 0.275 4.909 4.640 -0.009 0.000 0.227 103 D C -0.316 175.967 176.300 -0.029 0.000 1.190 103 D CA 0.151 54.130 54.000 -0.035 0.000 0.905 103 D CB 0.525 41.331 40.800 0.010 0.000 1.034 103 D HN 0.271 nan 8.370 nan 0.000 0.507 104 L N 1.473 122.619 121.223 -0.129 0.000 2.332 104 L HA 0.472 4.806 4.340 -0.009 0.000 0.269 104 L C -0.673 176.043 176.870 -0.256 0.000 1.016 104 L CA -1.082 53.706 54.840 -0.087 0.000 0.809 104 L CB 1.018 42.993 42.059 -0.140 0.000 1.280 104 L HN 0.194 nan 8.230 nan 0.000 0.447 105 Y N 1.445 121.689 120.300 -0.094 0.000 2.329 105 Y HA 0.404 4.948 4.550 -0.009 0.000 0.328 105 Y C -0.484 175.354 175.900 -0.103 0.000 0.992 105 Y CA -0.657 57.397 58.100 -0.076 0.000 1.151 105 Y CB 1.883 40.314 38.460 -0.047 0.000 1.150 105 Y HN 0.257 nan 8.280 nan 0.000 0.450 106 L N 4.857 126.073 121.223 -0.011 0.000 2.260 106 L HA 0.616 4.950 4.340 -0.009 0.000 0.289 106 L C -0.989 175.879 176.870 -0.003 0.000 1.057 106 L CA -0.436 54.359 54.840 -0.075 0.000 0.811 106 L CB 0.623 42.557 42.059 -0.209 0.000 1.184 106 L HN 0.418 nan 8.230 nan 0.000 0.429 107 V N 4.799 124.719 119.914 0.009 0.000 2.432 107 V HA 0.413 4.528 4.120 -0.009 0.000 0.275 107 V C 0.775 176.886 176.094 0.028 0.000 1.043 107 V CA -0.086 62.231 62.300 0.028 0.000 0.925 107 V CB 1.106 32.940 31.823 0.018 0.000 0.985 107 V HN 0.949 nan 8.190 nan 0.000 0.466 108 T N 2.320 116.891 114.554 0.027 0.000 2.897 108 T HA 0.329 4.674 4.350 -0.009 0.000 0.278 108 T C 1.197 175.867 174.700 -0.051 0.000 0.981 108 T CA -0.460 61.642 62.100 0.004 0.000 0.973 108 T CB 1.126 69.977 68.868 -0.029 0.000 1.092 108 T HN 0.569 nan 8.240 nan 0.000 0.543 109 R N -0.193 120.227 120.500 -0.133 0.000 2.119 109 R HA -0.175 4.160 4.340 -0.009 0.000 0.246 109 R C 1.300 177.414 176.300 -0.309 0.000 1.146 109 R CA 1.716 57.661 56.100 -0.259 0.000 0.962 109 R CB -0.508 29.541 30.300 -0.419 0.000 0.863 109 R HN 0.753 nan 8.270 nan 0.000 0.442 110 H N -0.358 118.660 119.070 -0.087 0.000 2.645 110 H HA 0.227 4.777 4.556 -0.009 0.000 0.300 110 H C 0.527 175.828 175.328 -0.045 0.000 1.065 110 H CA 0.544 56.541 56.048 -0.086 0.000 1.173 110 H CB 0.279 29.942 29.762 -0.165 0.000 1.383 110 H HN 0.413 nan 8.280 nan 0.000 0.566 111 A N 1.178 124.019 122.820 0.036 0.000 2.783 111 A HA -0.214 4.101 4.320 -0.009 0.000 0.292 111 A C -0.554 177.073 177.584 0.070 0.000 1.495 111 A CA 0.849 52.911 52.037 0.041 0.000 0.787 111 A CB -1.678 17.356 19.000 0.056 0.000 1.017 111 A HN 0.351 nan 8.150 nan 0.000 0.516 112 D N -0.761 119.685 120.400 0.076 0.000 2.192 112 D HA 0.561 5.196 4.640 -0.009 0.000 0.246 112 D C -0.137 176.235 176.300 0.119 0.000 1.042 112 D CA -0.195 53.876 54.000 0.118 0.000 0.847 112 D CB 1.817 42.724 40.800 0.177 0.000 1.186 112 D HN 0.219 nan 8.370 nan 0.000 0.461 113 V N 3.443 123.435 119.914 0.130 0.000 2.334 113 V HA 0.379 4.494 4.120 -0.009 0.000 0.281 113 V C 0.294 176.478 176.094 0.150 0.000 1.016 113 V CA -0.804 61.581 62.300 0.142 0.000 0.832 113 V CB 0.715 32.629 31.823 0.152 0.000 0.999 113 V HN 0.411 nan 8.190 nan 0.000 0.439 114 I N 3.024 123.655 120.570 0.103 0.000 2.433 114 I HA 0.694 4.859 4.170 -0.009 0.000 0.292 114 I C -2.746 173.321 176.117 -0.084 0.000 1.001 114 I CA -2.813 58.505 61.300 0.030 0.000 1.119 114 I CB 2.277 40.300 38.000 0.038 0.000 1.289 114 I HN 0.318 nan 8.210 nan 0.000 0.438 115 P HA 0.117 nan 4.420 nan 0.000 0.264 115 P C -0.866 176.297 177.300 -0.228 0.000 1.193 115 P CA 0.064 62.974 63.100 -0.317 0.000 0.763 115 P CB 0.834 32.388 31.700 -0.243 0.000 0.810 116 V N 4.362 124.121 119.914 -0.258 0.000 2.709 116 V HA 0.443 4.557 4.120 -0.009 0.000 0.308 116 V C 0.033 176.047 176.094 -0.133 0.000 1.062 116 V CA -0.798 61.406 62.300 -0.160 0.000 0.901 116 V CB 2.297 34.030 31.823 -0.150 0.000 1.003 116 V HN 0.325 nan 8.190 nan 0.000 0.425 117 R N 3.048 123.506 120.500 -0.070 0.000 2.221 117 R HA 0.481 4.816 4.340 -0.009 0.000 0.327 117 R C -0.176 176.135 176.300 0.019 0.000 1.033 117 R CA -0.585 55.494 56.100 -0.035 0.000 0.887 117 R CB 0.530 30.815 30.300 -0.025 0.000 1.057 117 R HN 0.743 nan 8.270 nan 0.000 0.455 118 R N 3.188 123.709 120.500 0.036 0.000 2.489 118 R HA 0.124 4.458 4.340 -0.009 0.000 0.287 118 R C 0.008 176.355 176.300 0.079 0.000 1.053 118 R CA 0.535 56.699 56.100 0.107 0.000 1.036 118 R CB 0.561 30.924 30.300 0.106 0.000 0.966 118 R HN 0.652 nan 8.270 nan 0.000 0.432 119 R N 2.600 123.154 120.500 0.091 0.000 2.428 119 R HA 0.299 4.634 4.340 -0.009 0.000 0.193 119 R C 0.474 176.791 176.300 0.030 0.000 0.852 119 R CA 0.720 56.848 56.100 0.047 0.000 1.055 119 R CB 0.424 30.747 30.300 0.037 0.000 1.343 119 R HN 0.734 nan 8.270 nan 0.000 0.655 120 G N 0.038 108.850 108.800 0.020 0.000 3.140 120 G HA2 0.271 4.225 3.960 -0.009 0.000 0.271 120 G HA3 0.271 4.225 3.960 -0.009 0.000 0.271 120 G C -0.344 174.533 174.900 -0.039 0.000 1.370 120 G CA -0.347 44.741 45.100 -0.019 0.000 1.014 120 G HN -0.180 nan 8.290 nan 0.000 0.541 121 D N -0.264 120.092 120.400 -0.072 0.000 2.178 121 D HA -0.076 4.558 4.640 -0.009 0.000 0.201 121 D C 2.130 178.292 176.300 -0.229 0.000 0.980 121 D CA 1.948 55.898 54.000 -0.085 0.000 0.842 121 D CB 0.188 40.944 40.800 -0.073 0.000 0.948 121 D HN 0.363 nan 8.370 nan 0.000 0.472 122 S N -1.423 114.041 115.700 -0.393 0.000 2.941 122 S HA 0.305 4.769 4.470 -0.009 0.000 0.251 122 S C 0.185 174.237 174.600 -0.914 0.000 1.029 122 S CA -0.791 56.915 58.200 -0.823 0.000 1.062 122 S CB 0.907 63.838 63.200 -0.449 0.000 0.977 122 S HN 0.010 nan 8.310 nan 0.000 0.552 123 R N -0.211 119.960 120.500 -0.549 0.000 2.698 123 R HA 0.702 5.036 4.340 -0.009 0.000 0.275 123 R C -1.045 175.364 176.300 0.181 0.000 1.001 123 R CA -0.333 55.687 56.100 -0.133 0.000 0.896 123 R CB 1.757 32.016 30.300 -0.068 0.000 1.218 123 R HN 0.360 nan 8.270 nan 0.000 0.462 124 G N 0.931 109.885 108.800 0.257 0.000 2.746 124 G HA2 0.345 4.299 3.960 -0.009 0.000 0.297 124 G HA3 0.345 4.299 3.960 -0.009 0.000 0.297 124 G C -1.373 173.592 174.900 0.109 0.000 1.426 124 G CA -0.617 44.609 45.100 0.210 0.000 0.989 124 G HN 0.582 nan 8.290 nan 0.000 0.520 125 S N 0.937 116.669 115.700 0.053 0.000 2.541 125 S HA 0.700 5.164 4.470 -0.009 0.000 0.283 125 S C -0.228 174.366 174.600 -0.009 0.000 1.196 125 S CA -0.729 57.485 58.200 0.023 0.000 1.062 125 S CB 1.620 64.828 63.200 0.012 0.000 1.009 125 S HN 0.437 nan 8.310 nan 0.000 0.502 126 L N 2.640 123.853 121.223 -0.017 0.000 2.380 126 L HA 0.325 4.660 4.340 -0.009 0.000 0.273 126 L C 1.180 178.021 176.870 -0.047 0.000 1.138 126 L CA 0.049 54.862 54.840 -0.045 0.000 0.832 126 L CB 0.331 42.365 42.059 -0.043 0.000 1.124 126 L HN 0.831 nan 8.230 nan 0.000 0.454 127 L N 0.656 121.840 121.223 -0.065 0.000 2.240 127 L HA 0.071 4.405 4.340 -0.009 0.000 0.211 127 L C 0.378 177.214 176.870 -0.056 0.000 1.106 127 L CA 0.587 55.391 54.840 -0.060 0.000 0.793 127 L CB -0.218 41.797 42.059 -0.073 0.000 0.927 127 L HN 0.542 nan 8.230 nan 0.000 0.446 128 S N -0.159 115.500 115.700 -0.067 0.000 2.640 128 S HA 0.417 4.882 4.470 -0.009 0.000 0.320 128 S C -2.310 172.242 174.600 -0.080 0.000 1.097 128 S CA -1.051 57.106 58.200 -0.071 0.000 1.092 128 S CB 1.596 64.746 63.200 -0.084 0.000 0.988 128 S HN -0.127 nan 8.310 nan 0.000 0.470 129 P HA 0.232 nan 4.420 nan 0.000 0.266 129 P C -0.244 177.005 177.300 -0.085 0.000 1.186 129 P CA -0.086 62.983 63.100 -0.052 0.000 0.767 129 P CB 0.466 32.146 31.700 -0.033 0.000 0.820 130 R N 3.028 123.484 120.500 -0.074 0.000 2.807 130 R HA 0.558 4.893 4.340 -0.009 0.000 0.276 130 R C -2.591 173.697 176.300 -0.021 0.000 0.979 130 R CA -2.362 53.666 56.100 -0.120 0.000 0.928 130 R CB 0.875 31.077 30.300 -0.163 0.000 1.191 130 R HN 0.239 nan 8.270 nan 0.000 0.471 131 P HA -0.064 nan 4.420 nan 0.000 0.268 131 P C 0.501 177.883 177.300 0.136 0.000 1.205 131 P CA -0.047 63.096 63.100 0.071 0.000 0.771 131 P CB 0.766 32.519 31.700 0.088 0.000 0.858 132 V N 3.043 123.028 119.914 0.119 0.000 2.469 132 V HA -0.247 3.868 4.120 -0.009 0.000 0.251 132 V C 1.987 178.186 176.094 0.174 0.000 1.064 132 V CA 2.850 65.235 62.300 0.141 0.000 1.066 132 V CB -1.078 30.806 31.823 0.103 0.000 0.667 132 V HN 0.738 nan 8.190 nan 0.000 0.461 133 S N -1.468 114.331 115.700 0.165 0.000 2.447 133 S HA -0.246 4.218 4.470 -0.009 0.000 0.233 133 S C 1.943 176.684 174.600 0.234 0.000 1.006 133 S CA 1.540 59.843 58.200 0.171 0.000 0.957 133 S CB -0.831 62.450 63.200 0.134 0.000 0.773 133 S HN 0.764 nan 8.310 nan 0.000 0.507 134 Y N 1.055 121.433 120.300 0.130 0.000 2.352 134 Y HA 0.141 4.686 4.550 -0.008 0.000 0.292 134 Y C 1.629 177.651 175.900 0.202 0.000 1.136 134 Y CA 0.935 59.131 58.100 0.161 0.000 1.227 134 Y CB -0.001 38.520 38.460 0.101 0.000 0.991 134 Y HN 0.242 nan 8.280 nan 0.000 0.545 135 L N -0.081 121.353 121.223 0.352 0.000 2.463 135 L HA 0.068 4.402 4.340 -0.009 0.000 0.219 135 L C 0.674 177.720 176.870 0.292 0.000 1.088 135 L CA 0.604 55.650 54.840 0.343 0.000 0.849 135 L CB -0.579 41.718 42.059 0.397 0.000 1.012 135 L HN -0.189 nan 8.230 nan 0.000 0.468 136 K N 0.815 121.343 120.400 0.213 0.000 2.451 136 K HA 0.280 4.595 4.320 -0.009 0.000 0.280 136 K C 1.132 177.806 176.600 0.122 0.000 1.020 136 K CA 0.902 57.283 56.287 0.156 0.000 1.008 136 K CB -0.021 32.556 32.500 0.128 0.000 0.917 136 K HN 0.318 nan 8.250 nan 0.000 0.478 137 G N 2.029 110.902 108.800 0.122 0.000 2.176 137 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.253 137 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.253 137 G C 0.695 175.663 174.900 0.113 0.000 0.979 137 G CA 0.443 45.609 45.100 0.111 0.000 0.641 137 G HN 0.504 nan 8.290 nan 0.000 0.530 138 S N 0.414 116.215 115.700 0.168 0.000 2.540 138 S HA 0.393 4.858 4.470 -0.009 0.000 0.218 138 S C 1.233 176.030 174.600 0.330 0.000 0.977 138 S CA 0.483 58.826 58.200 0.239 0.000 0.918 138 S CB 0.375 63.755 63.200 0.300 0.000 0.806 138 S HN 0.583 nan 8.310 nan 0.000 0.496 139 S N 1.130 116.921 115.700 0.152 0.000 2.561 139 S HA 0.323 4.788 4.470 -0.009 0.000 0.294 139 S C 1.479 176.187 174.600 0.180 0.000 1.294 139 S CA 0.861 59.073 58.200 0.020 0.000 1.055 139 S CB 0.328 63.486 63.200 -0.071 0.000 0.819 139 S HN 0.741 nan 8.310 nan 0.000 0.503 140 G N 2.027 110.934 108.800 0.179 0.000 2.179 140 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.260 140 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.260 140 G C 0.375 175.418 174.900 0.238 0.000 0.977 140 G CA -0.061 45.178 45.100 0.233 0.000 0.641 140 G HN 1.141 nan 8.290 nan 0.000 0.533 141 G N 0.653 109.616 108.800 0.270 0.000 2.503 141 G HA2 0.614 4.568 3.960 -0.009 0.000 0.257 141 G HA3 0.614 4.568 3.960 -0.009 0.000 0.257 141 G C -1.876 173.134 174.900 0.183 0.000 1.214 141 G CA -0.376 44.850 45.100 0.211 0.000 0.839 141 G HN 0.310 nan 8.290 nan 0.000 0.559 142 P HA 0.354 nan 4.420 nan 0.000 0.286 142 P C -0.933 176.362 177.300 -0.008 0.000 1.261 142 P CA -0.628 62.503 63.100 0.052 0.000 0.821 142 P CB 1.824 33.543 31.700 0.031 0.000 1.013 143 L N 2.914 124.087 121.223 -0.083 0.000 2.272 143 L HA 0.352 4.686 4.340 -0.009 0.000 0.289 143 L C 0.164 176.966 176.870 -0.113 0.000 1.032 143 L CA -0.484 54.251 54.840 -0.176 0.000 0.810 143 L CB 0.798 42.580 42.059 -0.462 0.000 1.205 143 L HN 0.213 nan 8.230 nan 0.000 0.422 144 L N 2.848 124.056 121.223 -0.025 0.000 2.344 144 L HA 0.581 4.915 4.340 -0.009 0.000 0.272 144 L C 0.216 177.136 176.870 0.083 0.000 1.035 144 L CA -0.439 54.414 54.840 0.021 0.000 0.807 144 L CB 1.515 43.580 42.059 0.010 0.000 1.237 144 L HN 0.784 nan 8.230 nan 0.000 0.442 145 C N 0.541 119.887 119.300 0.077 0.000 2.403 145 C HA 0.531 4.986 4.460 -0.009 0.000 0.361 145 C C -1.155 173.897 174.990 0.105 0.000 1.274 145 C CA -1.264 57.817 59.018 0.105 0.000 2.433 145 C CB 0.891 28.678 27.740 0.078 0.000 2.323 145 C HN 0.763 nan 8.230 nan 0.000 0.614 146 P HA -0.130 nan 4.420 nan 0.000 0.217 146 P C 1.435 178.711 177.300 -0.041 0.000 1.151 146 P CA 2.646 65.787 63.100 0.069 0.000 0.849 146 P CB -0.136 31.629 31.700 0.108 0.000 0.787 147 S N -2.163 113.558 115.700 0.034 0.000 2.671 147 S HA 0.345 4.809 4.470 -0.009 0.000 0.220 147 S C 1.320 175.976 174.600 0.093 0.000 0.951 147 S CA 0.154 58.395 58.200 0.069 0.000 0.932 147 S CB -1.241 62.033 63.200 0.124 0.000 0.777 147 S HN 0.303 nan 8.310 nan 0.000 0.508 148 G N 1.437 110.239 108.800 0.003 0.000 2.225 148 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.264 148 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.264 148 G C -0.175 174.644 174.900 -0.134 0.000 1.060 148 G CA -0.015 45.033 45.100 -0.087 0.000 0.833 148 G HN 0.704 nan 8.290 nan 0.000 0.498 149 H N -1.233 117.816 119.070 -0.036 0.000 2.533 149 H HA 0.444 4.995 4.556 -0.009 0.000 0.343 149 H C 0.198 175.510 175.328 -0.027 0.000 1.160 149 H CA -0.657 55.376 56.048 -0.024 0.000 1.218 149 H CB 2.093 31.845 29.762 -0.017 0.000 1.566 149 H HN 0.047 nan 8.280 nan 0.000 0.522 150 V N 3.604 123.565 119.914 0.079 0.000 2.415 150 V HA -0.066 4.048 4.120 -0.009 0.000 0.267 150 V C 1.294 177.392 176.094 0.007 0.000 1.042 150 V CA 0.093 62.404 62.300 0.018 0.000 1.000 150 V CB 0.518 32.343 31.823 0.004 0.000 1.015 150 V HN 0.584 nan 8.190 nan 0.000 0.478 151 V N 4.315 124.211 119.914 -0.031 0.000 2.649 151 V HA 0.334 4.449 4.120 -0.009 0.000 0.248 151 V C 1.212 177.290 176.094 -0.027 0.000 1.054 151 V CA 1.632 63.906 62.300 -0.043 0.000 1.073 151 V CB -0.280 31.476 31.823 -0.113 0.000 0.699 151 V HN 1.010 nan 8.190 nan 0.000 0.463 152 G N -1.137 107.615 108.800 -0.081 0.000 2.428 152 G HA2 0.546 4.501 3.960 -0.009 0.000 0.304 152 G HA3 0.546 4.501 3.960 -0.009 0.000 0.304 152 G C -1.898 173.028 174.900 0.044 0.000 1.303 152 G CA -0.659 44.474 45.100 0.054 0.000 0.825 152 G HN -0.031 nan 8.290 nan 0.000 0.484 153 I N 0.532 121.206 120.570 0.174 0.000 2.498 153 I HA 0.338 4.503 4.170 -0.009 0.000 0.290 153 I C -0.820 175.499 176.117 0.336 0.000 1.032 153 I CA -0.700 60.717 61.300 0.194 0.000 1.073 153 I CB 2.196 40.280 38.000 0.140 0.000 1.251 153 I HN 0.443 nan 8.210 nan 0.000 0.426 154 F N 6.714 126.756 119.950 0.153 0.000 2.543 154 F HA 0.184 4.705 4.527 -0.009 0.000 0.375 154 F C 1.002 176.915 175.800 0.188 0.000 1.075 154 F CA 0.291 58.401 58.000 0.183 0.000 1.225 154 F CB 0.458 39.538 39.000 0.134 0.000 1.099 154 F HN 0.510 nan 8.300 nan 0.000 0.561 155 R N 3.593 124.091 120.500 -0.003 0.000 2.197 155 R HA 0.641 4.976 4.340 -0.009 0.000 0.188 155 R C -0.774 175.357 176.300 -0.283 0.000 1.015 155 R CA 0.631 56.676 56.100 -0.090 0.000 1.132 155 R CB 0.404 30.735 30.300 0.050 0.000 1.134 155 R HN 0.675 nan 8.270 nan 0.000 0.560 156 A N 0.118 122.811 122.820 -0.211 0.000 2.609 156 A HA 0.790 5.105 4.320 -0.009 0.000 0.291 156 A C -1.721 175.926 177.584 0.105 0.000 1.096 156 A CA -0.428 51.519 52.037 -0.149 0.000 0.684 156 A CB 1.656 20.597 19.000 -0.098 0.000 1.282 156 A HN 0.343 nan 8.150 nan 0.000 0.412 157 A N -0.322 122.568 122.820 0.116 0.000 2.380 157 A HA 0.797 5.112 4.320 -0.009 0.000 0.315 157 A C -0.829 176.820 177.584 0.107 0.000 1.101 157 A CA -0.346 51.820 52.037 0.214 0.000 0.771 157 A CB 1.517 20.689 19.000 0.288 0.000 1.287 157 A HN 2.158 nan 8.150 nan 0.000 0.436 158 V N 1.205 121.179 119.914 0.099 0.000 2.398 158 V HA 0.611 4.726 4.120 -0.009 0.000 0.286 158 V C -0.564 175.563 176.094 0.055 0.000 1.026 158 V CA -0.304 62.031 62.300 0.058 0.000 0.868 158 V CB 0.159 32.009 31.823 0.045 0.000 0.982 158 V HN 1.042 nan 8.190 nan 0.000 0.443 159 C N 3.851 123.176 119.300 0.041 0.000 2.913 159 C HA 0.873 5.328 4.460 -0.009 0.000 0.322 159 C C 0.006 175.012 174.990 0.026 0.000 1.292 159 C CA -0.397 58.644 59.018 0.039 0.000 1.649 159 C CB 2.244 30.010 27.740 0.044 0.000 2.139 159 C HN 0.915 nan 8.230 nan 0.000 0.475 160 T N 1.700 116.269 114.554 0.024 0.000 3.186 160 T HA 0.390 4.735 4.350 -0.009 0.000 0.320 160 T C -0.427 174.284 174.700 0.018 0.000 0.955 160 T CA -0.560 61.551 62.100 0.018 0.000 1.030 160 T CB 0.495 69.371 68.868 0.013 0.000 1.013 160 T HN 0.779 nan 8.240 nan 0.000 0.454 161 R N 1.796 122.307 120.500 0.018 0.000 3.336 161 R HA -0.213 4.122 4.340 -0.009 0.000 0.260 161 R C 1.077 177.391 176.300 0.023 0.000 1.032 161 R CA 0.745 56.856 56.100 0.018 0.000 0.693 161 R CB -2.212 28.097 30.300 0.014 0.000 1.134 161 R HN 1.357 nan 8.270 nan 0.000 0.433 162 G N -1.370 107.448 108.800 0.030 0.000 2.157 162 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.248 162 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.248 162 G C -0.097 174.829 174.900 0.043 0.000 0.979 162 G CA 0.039 45.162 45.100 0.039 0.000 0.650 162 G HN 0.743 nan 8.290 nan 0.000 0.529 163 V N 0.072 120.008 119.914 0.036 0.000 2.483 163 V HA 0.865 4.980 4.120 -0.009 0.000 0.297 163 V C 0.177 176.293 176.094 0.037 0.000 1.027 163 V CA 0.090 62.409 62.300 0.032 0.000 0.855 163 V CB 1.380 33.212 31.823 0.015 0.000 0.995 163 V HN 1.587 nan 8.190 nan 0.000 0.424 164 A N 5.316 128.165 122.820 0.049 0.000 2.301 164 A HA 0.681 4.995 4.320 -0.009 0.000 0.298 164 A C 0.438 178.044 177.584 0.037 0.000 1.185 164 A CA -0.429 51.644 52.037 0.061 0.000 0.830 164 A CB 0.857 19.919 19.000 0.103 0.000 1.112 164 A HN 0.972 nan 8.150 nan 0.000 0.508 165 K N 0.703 121.124 120.400 0.035 0.000 2.402 165 K HA 0.470 4.785 4.320 -0.009 0.000 0.203 165 K C 0.123 176.738 176.600 0.025 0.000 1.077 165 K CA 0.822 57.120 56.287 0.019 0.000 1.051 165 K CB 1.000 33.507 32.500 0.013 0.000 0.907 165 K HN 0.818 nan 8.250 nan 0.000 0.554 166 A N 0.607 123.456 122.820 0.049 0.000 2.610 166 A HA 0.613 4.928 4.320 -0.009 0.000 0.291 166 A C -1.440 176.214 177.584 0.116 0.000 1.086 166 A CA -0.790 51.286 52.037 0.064 0.000 0.677 166 A CB 1.321 20.354 19.000 0.056 0.000 1.278 166 A HN -0.048 nan 8.150 nan 0.000 0.414 167 V N -0.945 119.057 119.914 0.148 0.000 2.735 167 V HA 0.795 4.910 4.120 -0.009 0.000 0.310 167 V C -0.906 175.371 176.094 0.305 0.000 1.061 167 V CA -0.689 61.777 62.300 0.276 0.000 0.913 167 V CB 1.909 33.838 31.823 0.177 0.000 1.005 167 V HN 0.889 nan 8.190 nan 0.000 0.428 168 D N 3.035 123.633 120.400 0.330 0.000 2.192 168 D HA 0.616 5.251 4.640 -0.009 0.000 0.246 168 D C -1.078 175.420 176.300 0.330 0.000 1.042 168 D CA -0.224 53.883 54.000 0.177 0.000 0.847 168 D CB 2.000 42.832 40.800 0.053 0.000 1.186 168 D HN 0.631 nan 8.370 nan 0.000 0.461 169 F N 0.839 120.879 119.950 0.150 0.000 2.613 169 F HA 0.569 5.091 4.527 -0.009 0.000 0.314 169 F C -0.786 175.057 175.800 0.073 0.000 1.075 169 F CA -1.328 56.765 58.000 0.154 0.000 0.945 169 F CB 0.634 39.734 39.000 0.168 0.000 1.310 169 F HN 0.077 nan 8.300 nan 0.000 0.467 170 I N 4.242 124.962 120.570 0.249 0.000 2.379 170 I HA 0.258 4.423 4.170 -0.009 0.000 0.290 170 I C -2.090 174.138 176.117 0.185 0.000 1.063 170 I CA -1.868 59.496 61.300 0.106 0.000 1.351 170 I CB 0.835 38.875 38.000 0.066 0.000 1.410 170 I HN 0.354 nan 8.210 nan 0.000 0.505 171 P HA -0.028 nan 4.420 nan 0.000 0.271 171 P C 0.783 178.086 177.300 0.006 0.000 1.218 171 P CA -0.076 63.108 63.100 0.141 0.000 0.780 171 P CB 1.675 33.400 31.700 0.041 0.000 0.901 172 V N 2.670 122.583 119.914 -0.001 0.000 2.594 172 V HA -0.248 3.866 4.120 -0.009 0.000 0.253 172 V C 2.052 178.051 176.094 -0.159 0.000 1.069 172 V CA 2.043 64.271 62.300 -0.120 0.000 1.082 172 V CB -1.103 30.674 31.823 -0.077 0.000 0.680 172 V HN 0.480 nan 8.190 nan 0.000 0.469 173 E N 0.603 120.749 120.200 -0.090 0.000 2.097 173 E HA -0.211 4.134 4.350 -0.009 0.000 0.196 173 E C 2.313 178.837 176.600 -0.126 0.000 1.000 173 E CA 1.901 58.250 56.400 -0.085 0.000 0.804 173 E CB -0.465 29.207 29.700 -0.046 0.000 0.740 173 E HN 0.685 nan 8.360 nan 0.000 0.454 174 S N 0.196 115.805 115.700 -0.153 0.000 2.402 174 S HA -0.155 4.309 4.470 -0.009 0.000 0.233 174 S C 0.963 175.360 174.600 -0.339 0.000 1.030 174 S CA 1.013 59.102 58.200 -0.185 0.000 1.003 174 S CB -0.215 62.887 63.200 -0.164 0.000 0.813 174 S HN 0.152 nan 8.310 nan 0.000 0.477 175 M N 0.000 119.301 119.600 -0.499 0.000 2.572 175 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 175 M CA 0.000 54.835 55.300 -0.776 0.000 0.988 175 M CB 0.000 31.731 32.600 -1.448 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411