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 3izs_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSAQKAPKWY PSEDVAALKK TRKAARPQKL RASLVPGTVL ILLAGRFRGK DATA SEQUENCE RVVYLKHLED NTLLISGPFK VNGVPLRRVN ARYVIATSTK VSVEGVNVEK DATA SEQUENCE FNVEYFAKEK LTKKEKKEAN LFPEQQNKEI KAERVEDQKV VDKALIAEIK DATA SEQUENCE KTPLLKQYLS ASFSLKNGDK PHMLKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.038 0.000 1.302 2 S N 0.632 116.321 115.700 -0.019 0.000 3.303 2 S HA -0.135 4.335 4.470 0.000 0.000 0.532 2 S C 0.471 175.063 174.600 -0.012 0.000 1.807 2 S CA 0.932 59.121 58.200 -0.017 0.000 3.583 2 S CB -1.820 61.366 63.200 -0.023 0.000 2.082 2 S HN 1.190 nan 8.310 nan 0.000 1.206 3 A N 0.494 123.306 122.820 -0.013 0.000 2.386 3 A HA 0.481 4.801 4.320 0.000 0.000 0.246 3 A C 0.687 178.262 177.584 -0.014 0.000 1.089 3 A CA 0.694 52.724 52.037 -0.012 0.000 0.790 3 A CB -0.099 18.893 19.000 -0.013 0.000 1.042 3 A HN 1.089 nan 8.150 nan 0.000 0.497 4 Q N -1.887 117.906 119.800 -0.011 0.000 1.524 4 Q HA 0.239 4.579 4.340 0.000 0.000 0.143 4 Q C -0.637 175.358 176.000 -0.007 0.000 0.744 4 Q CA 0.010 55.807 55.803 -0.009 0.000 0.714 4 Q CB -1.903 26.828 28.738 -0.011 0.000 1.220 4 Q HN 1.072 nan 8.270 nan 0.000 0.334 5 K N -0.833 119.564 120.400 -0.005 0.000 6.995 5 K HA 0.320 4.640 4.320 0.000 0.000 0.597 5 K C -0.766 175.834 176.600 -0.001 0.000 2.558 5 K CA 0.693 56.979 56.287 -0.001 0.000 2.005 5 K CB -1.689 30.812 32.500 0.001 0.000 2.517 5 K HN 1.178 nan 8.250 nan 0.000 0.266 6 A N 2.008 124.832 122.820 0.006 0.000 2.364 6 A HA 0.517 4.837 4.320 0.000 0.000 0.303 6 A C -1.921 175.677 177.584 0.024 0.000 1.078 6 A CA -0.336 51.709 52.037 0.013 0.000 0.970 6 A CB 0.430 19.437 19.000 0.011 0.000 1.497 6 A HN 0.678 nan 8.150 nan 0.000 0.376 7 P HA 0.312 nan 4.420 nan 0.000 0.214 7 P C 0.789 178.130 177.300 0.068 0.000 1.119 7 P CA 0.692 63.826 63.100 0.057 0.000 0.921 7 P CB 0.561 32.311 31.700 0.084 0.000 0.820 8 K N -2.001 118.480 120.400 0.135 0.000 2.639 8 K HA 0.161 4.481 4.320 0.000 0.000 0.242 8 K C 0.224 176.907 176.600 0.138 0.000 1.386 8 K CA -0.284 56.082 56.287 0.132 0.000 0.780 8 K CB -0.130 32.347 32.500 -0.038 0.000 1.790 8 K HN 0.003 nan 8.250 nan 0.000 0.369 9 W N 3.412 124.693 121.300 -0.032 0.000 2.332 9 W HA 0.227 4.887 4.660 -0.000 0.000 0.306 9 W C -0.908 175.652 176.519 0.069 0.000 1.149 9 W CA -0.278 57.047 57.345 -0.035 0.000 1.271 9 W CB 0.145 29.622 29.460 0.030 0.000 1.243 9 W HN 0.218 nan 8.180 nan 0.000 0.459 10 Y N 4.100 124.197 120.300 -0.339 0.000 3.364 10 Y HA -0.310 4.240 4.550 0.000 0.000 0.386 10 Y C -1.364 174.453 175.900 -0.138 0.000 1.042 10 Y CA 1.415 59.338 58.100 -0.295 0.000 1.431 10 Y CB -0.637 37.569 38.460 -0.423 0.000 0.940 10 Y HN 0.447 nan 8.280 nan 0.000 0.585 11 P HA 0.657 nan 4.420 nan 0.000 0.383 11 P C -1.888 175.428 177.300 0.026 0.000 1.216 11 P CA -0.351 62.785 63.100 0.060 0.000 1.570 11 P CB 2.272 34.003 31.700 0.051 0.000 3.134 12 S N -1.268 114.434 115.700 0.004 0.000 2.727 12 S HA 0.497 4.967 4.470 0.000 0.000 0.275 12 S C -0.542 174.054 174.600 -0.007 0.000 0.995 12 S CA -0.402 57.798 58.200 0.001 0.000 0.893 12 S CB 1.309 64.510 63.200 0.002 0.000 1.135 12 S HN 0.631 nan 8.310 nan 0.000 0.460 13 E N -0.501 119.697 120.200 -0.003 0.000 2.195 13 E HA 0.030 4.380 4.350 0.000 0.000 0.153 13 E C -0.072 176.527 176.600 -0.002 0.000 0.856 13 E CA 0.178 56.575 56.400 -0.005 0.000 1.326 13 E CB 0.030 29.725 29.700 -0.009 0.000 1.891 13 E HN 0.613 nan 8.360 nan 0.000 0.660 14 D N 0.574 120.975 120.400 0.001 0.000 3.950 14 D HA -0.316 4.324 4.640 0.000 0.000 0.220 14 D C 1.561 177.862 176.300 0.001 0.000 0.728 14 D CA 2.690 56.691 54.000 0.002 0.000 0.821 14 D CB -0.913 39.889 40.800 0.003 0.000 0.384 14 D HN 0.130 nan 8.370 nan 0.000 0.299 15 V N -1.757 118.158 119.914 0.002 0.000 2.311 15 V HA 0.059 4.179 4.120 0.000 0.000 0.166 15 V C 0.804 176.899 176.094 0.002 0.000 0.803 15 V CA 3.192 65.493 62.300 0.002 0.000 0.959 15 V CB -1.590 30.233 31.823 0.001 0.000 0.687 15 V HN 1.818 nan 8.190 nan 0.000 0.544 16 A N -2.850 119.971 122.820 0.001 0.000 2.437 16 A HA 0.890 5.210 4.320 0.000 0.000 0.296 16 A C 0.153 177.738 177.584 0.001 0.000 0.974 16 A CA 0.299 52.337 52.037 0.002 0.000 0.592 16 A CB -0.079 18.922 19.000 0.002 0.000 1.405 16 A HN 2.281 nan 8.150 nan 0.000 0.478 17 A N -0.525 122.296 122.820 0.001 0.000 2.055 17 A HA 0.594 4.914 4.320 0.000 0.000 0.205 17 A C 0.972 178.556 177.584 0.001 0.000 1.235 17 A CA 0.801 52.839 52.037 0.001 0.000 0.822 17 A CB -0.646 18.355 19.000 0.002 0.000 0.903 17 A HN 0.982 nan 8.150 nan 0.000 0.473 18 L N -0.627 120.597 121.223 0.001 0.000 2.347 18 L HA -0.006 4.334 4.340 0.000 0.000 0.249 18 L C 1.610 178.481 176.870 0.001 0.000 1.260 18 L CA 1.417 56.258 54.840 0.001 0.000 0.815 18 L CB 0.129 42.189 42.059 0.001 0.000 1.096 18 L HN 0.474 nan 8.230 nan 0.000 0.604 19 K N -1.959 118.442 120.400 0.001 0.000 2.963 19 K HA 0.044 4.364 4.320 0.000 0.000 0.194 19 K C 1.645 178.246 176.600 0.002 0.000 2.210 19 K CA -0.088 56.200 56.287 0.002 0.000 1.462 19 K CB -0.105 32.396 32.500 0.002 0.000 2.492 19 K HN 0.361 nan 8.250 nan 0.000 0.563 20 K N 0.860 121.261 120.400 0.002 0.000 2.025 20 K HA -0.067 4.253 4.320 0.000 0.000 0.207 20 K C 1.666 178.267 176.600 0.002 0.000 1.049 20 K CA 2.175 58.464 56.287 0.002 0.000 0.933 20 K CB -0.173 32.328 32.500 0.002 0.000 0.714 20 K HN 0.343 nan 8.250 nan 0.000 0.438 21 T N -0.196 114.359 114.554 0.001 0.000 2.977 21 T HA -0.049 4.301 4.350 0.000 0.000 0.271 21 T C 1.777 176.477 174.700 0.001 0.000 1.105 21 T CA 0.439 62.539 62.100 0.001 0.000 1.116 21 T CB -0.092 68.777 68.868 0.001 0.000 0.878 21 T HN 0.033 nan 8.240 nan 0.000 0.509 22 R N 1.788 122.288 120.500 0.001 0.000 2.112 22 R HA -0.100 4.240 4.340 0.000 0.000 0.242 22 R C 2.315 178.616 176.300 0.001 0.000 1.137 22 R CA 1.844 57.945 56.100 0.001 0.000 0.944 22 R CB -0.349 29.952 30.300 0.001 0.000 0.857 22 R HN 0.521 nan 8.270 nan 0.000 0.435 23 K N -0.601 119.799 120.400 0.001 0.000 2.166 23 K HA 0.127 4.447 4.320 0.000 0.000 0.201 23 K C 2.111 178.712 176.600 0.001 0.000 1.052 23 K CA 0.793 57.080 56.287 0.001 0.000 0.969 23 K CB -0.082 32.420 32.500 0.002 0.000 0.761 23 K HN 0.111 nan 8.250 nan 0.000 0.459 24 A N 1.785 124.605 122.820 0.001 0.000 1.908 24 A HA -0.190 4.130 4.320 0.000 0.000 0.218 24 A C 2.399 179.984 177.584 0.001 0.000 1.181 24 A CA 2.073 54.110 52.037 0.001 0.000 0.627 24 A CB -0.857 18.144 19.000 0.000 0.000 0.818 24 A HN 0.321 nan 8.150 nan 0.000 0.445 25 A N -0.447 122.373 122.820 -0.000 0.000 1.933 25 A HA -0.162 4.158 4.320 0.000 0.000 0.218 25 A C 2.205 179.790 177.584 0.001 0.000 1.175 25 A CA 1.460 53.497 52.037 -0.000 0.000 0.628 25 A CB -0.489 18.511 19.000 -0.001 0.000 0.814 25 A HN 0.557 nan 8.150 nan 0.000 0.444 26 R N -0.361 120.139 120.500 0.001 0.000 2.117 26 R HA -0.103 4.237 4.340 0.000 0.000 0.243 26 R C -0.828 175.472 176.300 0.000 0.000 1.143 26 R CA 1.425 57.525 56.100 -0.000 0.000 0.968 26 R CB -1.624 28.675 30.300 -0.001 0.000 0.863 26 R HN 0.435 nan 8.270 nan 0.000 0.444 27 P HA -0.082 nan 4.420 nan 0.000 0.298 27 P C -0.779 176.524 177.300 0.006 0.000 1.404 27 P CA -0.117 62.986 63.100 0.006 0.000 0.795 27 P CB 0.157 31.862 31.700 0.008 0.000 1.842 28 Q N -1.811 117.993 119.800 0.008 0.000 2.934 28 Q HA -0.217 4.123 4.340 0.000 0.000 0.027 28 Q C -0.298 175.704 176.000 0.004 0.000 1.621 28 Q CA 0.669 56.476 55.803 0.005 0.000 0.227 28 Q CB -0.887 27.853 28.738 0.004 0.000 2.499 28 Q HN 0.381 nan 8.270 nan 0.000 0.316 29 K N -0.180 120.221 120.400 0.001 0.000 3.467 29 K HA -0.291 4.029 4.320 0.000 0.000 0.375 29 K C 1.339 177.939 176.600 0.001 0.000 0.589 29 K CA 1.861 58.147 56.287 -0.002 0.000 1.651 29 K CB -1.531 30.965 32.500 -0.006 0.000 1.135 29 K HN 0.537 nan 8.250 nan 0.000 0.459 30 L N 1.081 122.308 121.223 0.006 0.000 2.043 30 L HA -0.200 4.140 4.340 0.000 0.000 0.212 30 L C 2.552 179.426 176.870 0.006 0.000 1.075 30 L CA 1.796 56.642 54.840 0.009 0.000 0.752 30 L CB -0.516 41.551 42.059 0.013 0.000 0.891 30 L HN 0.253 nan 8.230 nan 0.000 0.432 31 R N -0.004 120.499 120.500 0.005 0.000 2.083 31 R HA -0.170 4.170 4.340 0.000 0.000 0.237 31 R C 2.485 178.786 176.300 0.002 0.000 1.137 31 R CA 1.457 57.559 56.100 0.004 0.000 0.951 31 R CB -0.595 29.707 30.300 0.003 0.000 0.851 31 R HN 0.394 nan 8.270 nan 0.000 0.434 32 A N 0.940 123.760 122.820 -0.000 0.000 1.908 32 A HA -0.188 4.132 4.320 0.000 0.000 0.218 32 A C 2.142 179.724 177.584 -0.002 0.000 1.181 32 A CA 2.181 54.216 52.037 -0.002 0.000 0.627 32 A CB -0.373 18.624 19.000 -0.005 0.000 0.818 32 A HN 0.473 nan 8.150 nan 0.000 0.445 33 S N -1.762 113.937 115.700 -0.001 0.000 2.511 33 S HA 0.501 4.971 4.470 0.000 0.000 0.214 33 S C 0.475 175.076 174.600 0.000 0.000 0.997 33 S CA 0.085 58.284 58.200 -0.002 0.000 0.908 33 S CB -0.590 62.608 63.200 -0.002 0.000 0.803 33 S HN 0.564 nan 8.310 nan 0.000 0.504 34 L N -0.070 121.155 121.223 0.002 0.000 0.592 34 L HA -0.208 4.132 4.340 0.000 0.000 0.356 34 L C -0.225 176.648 176.870 0.005 0.000 0.995 34 L CA 0.178 55.020 54.840 0.004 0.000 1.223 34 L CB -0.898 41.163 42.059 0.003 0.000 0.013 34 L HN 0.332 nan 8.230 nan 0.000 0.094 35 V N -1.947 117.971 119.914 0.007 0.000 2.344 35 V HA 0.008 4.128 4.120 0.000 0.000 0.322 35 V C -2.058 174.044 176.094 0.013 0.000 1.826 35 V CA -0.328 61.975 62.300 0.006 0.000 0.812 35 V CB 0.534 32.358 31.823 -0.000 0.000 1.196 35 V HN 0.912 nan 8.190 nan 0.000 0.252 36 P HA 0.491 nan 4.420 nan 0.000 0.338 36 P C 0.031 177.350 177.300 0.031 0.000 1.417 36 P CA 1.106 64.224 63.100 0.029 0.000 0.868 36 P CB 0.657 32.378 31.700 0.035 0.000 2.131 37 G N -1.436 107.389 108.800 0.041 0.000 3.183 37 G HA2 0.525 4.485 3.960 0.000 0.000 0.247 37 G HA3 0.525 4.485 3.960 0.000 0.000 0.247 37 G C -0.995 173.936 174.900 0.052 0.000 1.211 37 G CA -0.288 44.836 45.100 0.039 0.000 0.835 37 G HN 0.557 nan 8.290 nan 0.000 0.604 38 T N -1.093 113.499 114.554 0.062 0.000 2.817 38 T HA 0.607 4.957 4.350 0.000 0.000 0.293 38 T C -0.256 174.498 174.700 0.089 0.000 0.964 38 T CA -0.460 61.698 62.100 0.097 0.000 1.085 38 T CB 1.551 70.477 68.868 0.096 0.000 0.921 38 T HN 0.410 nan 8.240 nan 0.000 0.502 39 V N 3.707 123.686 119.914 0.109 0.000 2.815 39 V HA 0.662 4.782 4.120 0.000 0.000 0.314 39 V C -0.125 176.055 176.094 0.144 0.000 1.064 39 V CA -1.068 61.314 62.300 0.137 0.000 0.952 39 V CB 1.673 33.560 31.823 0.107 0.000 1.020 39 V HN 0.866 nan 8.190 nan 0.000 0.439 40 L N 3.334 124.683 121.223 0.211 0.000 2.376 40 L HA 0.676 5.016 4.340 0.000 0.000 0.258 40 L C -1.019 175.952 176.870 0.169 0.000 1.013 40 L CA -0.557 54.367 54.840 0.141 0.000 0.822 40 L CB 2.496 44.558 42.059 0.005 0.000 1.388 40 L HN 0.410 nan 8.230 nan 0.000 0.413 41 I N 1.638 122.262 120.570 0.090 0.000 2.689 41 I HA 0.314 4.484 4.170 0.000 0.000 0.299 41 I C -0.533 175.616 176.117 0.055 0.000 1.059 41 I CA -0.837 60.507 61.300 0.072 0.000 1.055 41 I CB 2.782 40.803 38.000 0.036 0.000 1.243 41 I HN 0.367 nan 8.210 nan 0.000 0.425 42 L N 6.373 127.620 121.223 0.039 0.000 2.515 42 L HA 0.135 4.475 4.340 0.000 0.000 0.281 42 L C 1.074 177.915 176.870 -0.048 0.000 1.131 42 L CA 0.103 54.926 54.840 -0.029 0.000 0.905 42 L CB 0.313 42.317 42.059 -0.092 0.000 1.246 42 L HN 0.659 nan 8.230 nan 0.000 0.463 43 L N 2.872 124.070 121.223 -0.041 0.000 2.044 43 L HA -0.021 4.319 4.340 0.000 0.000 0.205 43 L C 1.305 178.100 176.870 -0.124 0.000 1.075 43 L CA 0.916 55.744 54.840 -0.020 0.000 0.747 43 L CB -0.185 41.880 42.059 0.010 0.000 0.903 43 L HN 0.701 nan 8.230 nan 0.000 0.435 44 A N -1.454 121.218 122.820 -0.248 0.000 2.347 44 A HA 0.717 5.037 4.320 0.000 0.000 0.301 44 A C 0.482 177.516 177.584 -0.917 0.000 1.163 44 A CA 0.144 51.936 52.037 -0.409 0.000 0.860 44 A CB 1.042 19.931 19.000 -0.185 0.000 1.367 44 A HN 0.325 nan 8.150 nan 0.000 0.461 45 G N 0.060 108.342 108.800 -0.865 0.000 2.936 45 G HA2 -0.065 3.895 3.960 0.000 0.000 0.237 45 G HA3 -0.065 3.895 3.960 0.000 0.000 0.237 45 G C -0.149 174.280 174.900 -0.784 0.000 1.403 45 G CA -0.068 44.543 45.100 -0.816 0.000 1.011 45 G HN 1.510 nan 8.290 nan 0.000 0.568 46 R N 1.860 121.826 120.500 -0.891 0.000 2.308 46 R HA 0.570 4.910 4.340 0.000 0.000 0.305 46 R C 1.219 176.852 176.300 -1.112 0.000 1.053 46 R CA -0.110 55.238 56.100 -1.254 0.000 0.957 46 R CB 0.069 30.010 30.300 -0.599 0.000 1.022 46 R HN 0.490 nan 8.270 nan 0.000 0.461 47 F N 1.258 121.113 119.950 -0.158 0.000 2.088 47 F HA -0.293 4.234 4.527 -0.000 0.000 0.296 47 F C 1.701 177.243 175.800 -0.431 0.000 1.161 47 F CA 1.980 59.824 58.000 -0.262 0.000 1.236 47 F CB -1.024 37.810 39.000 -0.277 0.000 0.936 47 F HN 0.526 nan 8.300 nan 0.000 0.528 48 R N -0.015 120.248 120.500 -0.395 0.000 2.580 48 R HA 0.484 4.824 4.340 0.000 0.000 0.267 48 R C 0.650 176.930 176.300 -0.034 0.000 1.125 48 R CA 0.572 56.475 56.100 -0.330 0.000 1.188 48 R CB 0.929 31.088 30.300 -0.236 0.000 1.155 48 R HN 0.523 nan 8.270 nan 0.000 0.586 49 G N 0.587 109.479 108.800 0.153 0.000 2.033 49 G HA2 0.083 4.043 3.960 0.000 0.000 0.088 49 G HA3 0.083 4.043 3.960 0.000 0.000 0.088 49 G C -1.487 173.454 174.900 0.068 0.000 0.790 49 G CA -0.301 44.846 45.100 0.079 0.000 1.131 49 G HN 0.526 nan 8.290 nan 0.000 0.361 50 K N 0.077 120.512 120.400 0.057 0.000 2.556 50 K HA 0.736 5.056 4.320 0.000 0.000 0.274 50 K C -1.388 175.237 176.600 0.041 0.000 0.966 50 K CA -0.815 55.493 56.287 0.036 0.000 0.865 50 K CB 2.863 35.372 32.500 0.015 0.000 1.444 50 K HN 0.553 nan 8.250 nan 0.000 0.433 51 R N 0.584 121.114 120.500 0.049 0.000 2.750 51 R HA 0.709 5.049 4.340 0.000 0.000 0.281 51 R C -0.938 175.407 176.300 0.076 0.000 0.972 51 R CA -0.807 55.331 56.100 0.063 0.000 0.912 51 R CB 2.008 32.340 30.300 0.054 0.000 1.187 51 R HN 0.590 nan 8.270 nan 0.000 0.464 52 V N -0.557 119.418 119.914 0.102 0.000 3.216 52 V HA 0.635 4.755 4.120 0.000 0.000 0.302 52 V C -1.071 175.042 176.094 0.033 0.000 1.286 52 V CA -0.969 61.359 62.300 0.046 0.000 1.048 52 V CB 2.072 33.869 31.823 -0.044 0.000 1.081 52 V HN 0.397 nan 8.190 nan 0.000 0.442 53 V N 1.014 120.871 119.914 -0.094 0.000 2.604 53 V HA 0.509 4.629 4.120 0.000 0.000 0.305 53 V C -1.374 174.547 176.094 -0.289 0.000 1.043 53 V CA -0.477 61.797 62.300 -0.044 0.000 0.888 53 V CB 1.978 33.804 31.823 0.005 0.000 0.995 53 V HN 0.839 nan 8.190 nan 0.000 0.429 54 Y N 4.723 125.013 120.300 -0.017 0.000 2.454 54 Y HA 0.387 4.937 4.550 -0.000 0.000 0.345 54 Y C 1.067 176.923 175.900 -0.074 0.000 0.970 54 Y CA -0.341 57.721 58.100 -0.063 0.000 1.204 54 Y CB 1.052 39.441 38.460 -0.117 0.000 1.122 54 Y HN 0.538 nan 8.280 nan 0.000 0.514 55 L N 1.837 122.954 121.223 -0.177 0.000 2.102 55 L HA 0.110 4.450 4.340 0.000 0.000 0.202 55 L C 0.638 177.467 176.870 -0.068 0.000 1.076 55 L CA 1.038 55.827 54.840 -0.085 0.000 0.761 55 L CB 0.021 42.031 42.059 -0.082 0.000 0.921 55 L HN 0.354 nan 8.230 nan 0.000 0.444 56 K N -0.970 119.374 120.400 -0.094 0.000 2.477 56 K HA 0.384 4.704 4.320 0.000 0.000 0.255 56 K C -1.146 175.379 176.600 -0.126 0.000 0.952 56 K CA -0.655 55.600 56.287 -0.053 0.000 0.826 56 K CB 1.805 34.308 32.500 0.006 0.000 1.331 56 K HN 0.028 nan 8.250 nan 0.000 0.437 57 H N 4.032 123.146 119.070 0.073 0.000 2.519 57 H HA 0.161 4.717 4.556 0.000 0.000 0.316 57 H C 0.622 175.975 175.328 0.042 0.000 1.065 57 H CA -0.386 55.698 56.048 0.061 0.000 1.264 57 H CB 1.213 31.005 29.762 0.051 0.000 1.413 57 H HN 0.367 nan 8.280 nan 0.000 0.465 58 L N 1.497 122.798 121.223 0.130 0.000 2.156 58 L HA -0.047 4.293 4.340 0.000 0.000 0.208 58 L C 0.465 177.386 176.870 0.085 0.000 1.095 58 L CA 1.581 56.474 54.840 0.087 0.000 0.770 58 L CB 0.015 42.108 42.059 0.056 0.000 0.914 58 L HN 0.614 nan 8.230 nan 0.000 0.439 59 E N -2.222 118.042 120.200 0.105 0.000 2.447 59 E HA 0.192 4.542 4.350 0.000 0.000 0.279 59 E C -1.434 175.238 176.600 0.121 0.000 1.053 59 E CA -0.984 55.459 56.400 0.072 0.000 0.840 59 E CB 0.977 30.701 29.700 0.040 0.000 1.409 59 E HN -0.153 nan 8.360 nan 0.000 0.461 60 D N 1.134 121.575 120.400 0.068 0.000 2.443 60 D HA 0.155 4.795 4.640 0.000 0.000 0.239 60 D C 0.362 176.718 176.300 0.093 0.000 1.136 60 D CA 0.808 54.878 54.000 0.116 0.000 0.879 60 D CB 0.395 41.219 40.800 0.039 0.000 1.195 60 D HN 0.476 nan 8.370 nan 0.000 0.443 61 N N -1.284 117.476 118.700 0.100 0.000 2.012 61 N HA -0.162 4.578 4.740 0.000 0.000 0.215 61 N C -0.451 175.103 175.510 0.074 0.000 0.432 61 N CA 1.872 54.960 53.050 0.063 0.000 4.284 61 N CB -1.232 37.278 38.487 0.038 0.000 0.750 61 N HN 0.541 nan 8.380 nan 0.000 0.228 62 T N 1.406 116.005 114.554 0.075 0.000 2.743 62 T HA 0.617 4.967 4.350 0.000 0.000 0.290 62 T C 0.315 175.067 174.700 0.087 0.000 0.908 62 T CA -0.108 62.031 62.100 0.064 0.000 1.092 62 T CB 0.449 69.346 68.868 0.049 0.000 0.882 62 T HN 0.300 nan 8.240 nan 0.000 0.531 63 L N 3.060 124.335 121.223 0.087 0.000 2.409 63 L HA 0.599 4.939 4.340 0.000 0.000 0.262 63 L C -0.721 176.187 176.870 0.064 0.000 0.992 63 L CA -1.188 53.716 54.840 0.106 0.000 0.817 63 L CB 2.657 44.845 42.059 0.215 0.000 1.350 63 L HN 0.537 nan 8.230 nan 0.000 0.411 64 L N 2.875 124.100 121.223 0.003 0.000 2.322 64 L HA 0.603 4.943 4.340 0.000 0.000 0.281 64 L C -0.898 175.850 176.870 -0.203 0.000 1.014 64 L CA -0.260 54.542 54.840 -0.064 0.000 0.815 64 L CB 1.857 43.891 42.059 -0.042 0.000 1.247 64 L HN 0.487 nan 8.230 nan 0.000 0.421 65 I N 3.168 123.605 120.570 -0.222 0.000 2.603 65 I HA 0.614 4.784 4.170 0.000 0.000 0.300 65 I C -0.352 175.677 176.117 -0.148 0.000 1.017 65 I CA 0.108 61.209 61.300 -0.333 0.000 1.098 65 I CB 2.163 40.009 38.000 -0.256 0.000 1.279 65 I HN 0.754 nan 8.210 nan 0.000 0.437 66 S N 3.704 119.345 115.700 -0.099 0.000 2.727 66 S HA 0.981 5.451 4.470 0.000 0.000 0.278 66 S C -0.686 173.966 174.600 0.086 0.000 1.186 66 S CA -0.014 58.205 58.200 0.031 0.000 0.836 66 S CB 1.711 64.982 63.200 0.118 0.000 1.186 66 S HN 1.128 nan 8.310 nan 0.000 0.499 67 G N -0.029 108.881 108.800 0.183 0.000 2.348 67 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 67 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 67 G C -3.625 171.466 174.900 0.318 0.000 1.258 67 G CA -0.383 44.856 45.100 0.233 0.000 0.868 67 G HN 0.757 nan 8.290 nan 0.000 0.488 68 P HA 0.708 nan 4.420 nan 0.000 0.292 68 P C -1.100 176.477 177.300 0.462 0.000 1.308 68 P CA -0.712 62.553 63.100 0.276 0.000 0.933 68 P CB 1.530 33.375 31.700 0.242 0.000 1.217 69 F N -2.279 117.735 119.950 0.105 0.000 2.495 69 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 69 F C 0.922 176.777 175.800 0.093 0.000 1.155 69 F CA -0.651 57.391 58.000 0.070 0.000 0.963 69 F CB -1.532 37.479 39.000 0.018 0.000 1.838 69 F HN 0.040 nan 8.300 nan 0.000 0.451 70 K N 0.948 121.326 120.400 -0.037 0.000 2.044 70 K HA -0.077 4.243 4.320 0.000 0.000 0.210 70 K C 1.439 178.098 176.600 0.098 0.000 1.049 70 K CA 2.455 58.772 56.287 0.050 0.000 0.927 70 K CB -0.001 32.544 32.500 0.074 0.000 0.713 70 K HN 0.363 nan 8.250 nan 0.000 0.443 71 V N 0.973 120.943 119.914 0.093 0.000 2.458 71 V HA -0.133 3.987 4.120 0.000 0.000 0.180 71 V C 1.681 177.847 176.094 0.120 0.000 1.083 71 V CA 1.179 63.536 62.300 0.095 0.000 1.279 71 V CB -0.537 31.326 31.823 0.065 0.000 0.803 71 V HN 0.294 nan 8.190 nan 0.000 0.469 72 N N 0.104 118.863 118.700 0.099 0.000 2.220 72 N HA 0.125 4.865 4.740 0.000 0.000 0.182 72 N C 1.306 176.886 175.510 0.116 0.000 1.023 72 N CA 1.430 54.530 53.050 0.083 0.000 0.856 72 N CB -0.048 38.469 38.487 0.050 0.000 0.997 72 N HN 0.722 nan 8.380 nan 0.000 0.429 73 G N 0.685 109.575 108.800 0.149 0.000 2.588 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 73 G C -0.436 174.558 174.900 0.157 0.000 1.211 73 G CA 0.084 45.318 45.100 0.222 0.000 0.958 73 G HN 0.519 nan 8.290 nan 0.000 0.543 74 V N 1.725 121.706 119.914 0.112 0.000 2.726 74 V HA 0.403 4.523 4.120 0.000 0.000 0.255 74 V C -1.415 174.604 176.094 -0.125 0.000 1.813 74 V CA 0.174 62.497 62.300 0.040 0.000 0.856 74 V CB 1.752 33.647 31.823 0.119 0.000 1.370 74 V HN 0.986 nan 8.190 nan 0.000 0.447 75 P HA 0.141 nan 4.420 nan 0.000 0.201 75 P C -0.246 176.863 177.300 -0.319 0.000 0.995 75 P CA 0.963 63.884 63.100 -0.299 0.000 0.866 75 P CB 0.480 32.005 31.700 -0.290 0.000 0.652 76 L N -3.592 117.527 121.223 -0.174 0.000 5.603 76 L HA 0.087 4.427 4.340 0.000 0.000 0.230 76 L C -0.650 176.144 176.870 -0.126 0.000 1.088 76 L CA -0.661 54.068 54.840 -0.186 0.000 0.689 76 L CB -0.138 41.736 42.059 -0.307 0.000 1.365 76 L HN 0.229 nan 8.230 nan 0.000 0.140 77 R N 1.859 122.307 120.500 -0.087 0.000 2.725 77 R HA 0.671 5.011 4.340 0.000 0.000 0.277 77 R C -1.136 175.137 176.300 -0.045 0.000 0.987 77 R CA -0.930 55.135 56.100 -0.058 0.000 0.901 77 R CB 2.630 32.913 30.300 -0.029 0.000 1.207 77 R HN 0.550 nan 8.270 nan 0.000 0.463 78 R N 1.005 121.486 120.500 -0.032 0.000 2.338 78 R HA 0.623 4.963 4.340 0.000 0.000 0.317 78 R C -0.272 176.026 176.300 -0.002 0.000 0.968 78 R CA -0.837 55.257 56.100 -0.010 0.000 0.849 78 R CB 1.675 31.971 30.300 -0.007 0.000 1.128 78 R HN 0.405 nan 8.270 nan 0.000 0.448 79 V N -0.362 119.563 119.914 0.018 0.000 3.114 79 V HA 0.415 4.535 4.120 0.000 0.000 0.308 79 V C -0.398 175.713 176.094 0.028 0.000 1.168 79 V CA -1.211 61.100 62.300 0.017 0.000 1.015 79 V CB 2.470 34.307 31.823 0.024 0.000 1.050 79 V HN 0.622 nan 8.190 nan 0.000 0.433 80 N N 0.965 119.672 118.700 0.012 0.000 2.273 80 N HA 0.723 5.463 4.740 0.000 0.000 0.231 80 N C 0.381 175.896 175.510 0.008 0.000 1.134 80 N CA 0.702 53.760 53.050 0.015 0.000 0.856 80 N CB 1.329 39.817 38.487 0.003 0.000 1.068 80 N HN 1.083 nan 8.380 nan 0.000 0.510 81 A N -0.252 122.575 122.820 0.011 0.000 3.522 81 A HA 0.009 4.329 4.320 0.000 0.000 0.113 81 A C 1.237 178.814 177.584 -0.013 0.000 1.309 81 A CA 0.022 52.053 52.037 -0.009 0.000 1.277 81 A CB -0.220 18.753 19.000 -0.045 0.000 0.984 81 A HN 0.047 nan 8.150 nan 0.000 0.456 82 R N -1.365 119.096 120.500 -0.064 0.000 2.311 82 R HA -0.233 4.107 4.340 0.000 0.000 0.255 82 R C -0.398 175.739 176.300 -0.273 0.000 1.101 82 R CA 2.456 58.432 56.100 -0.207 0.000 0.948 82 R CB -0.505 29.676 30.300 -0.199 0.000 0.943 82 R HN 0.614 nan 8.270 nan 0.000 0.448 83 Y N -2.365 117.951 120.300 0.026 0.000 2.348 83 Y HA 0.479 5.029 4.550 0.000 0.000 0.321 83 Y C -0.888 175.034 175.900 0.037 0.000 1.163 83 Y CA -0.776 57.335 58.100 0.019 0.000 1.070 83 Y CB 2.370 40.836 38.460 0.010 0.000 1.250 83 Y HN -0.151 nan 8.280 nan 0.000 0.425 84 V N 5.599 125.618 119.914 0.175 0.000 2.859 84 V HA 0.435 4.555 4.120 0.000 0.000 0.257 84 V C -1.598 174.492 176.094 -0.008 0.000 1.691 84 V CA -0.650 61.692 62.300 0.071 0.000 0.901 84 V CB 1.745 33.595 31.823 0.046 0.000 1.246 84 V HN 0.678 nan 8.190 nan 0.000 0.466 85 I N 4.462 125.027 120.570 -0.009 0.000 2.608 85 I HA 0.773 4.943 4.170 0.000 0.000 0.295 85 I C 0.666 176.764 176.117 -0.031 0.000 1.049 85 I CA -0.608 60.676 61.300 -0.026 0.000 1.063 85 I CB 2.212 40.212 38.000 0.000 0.000 1.248 85 I HN 0.814 nan 8.210 nan 0.000 0.424 86 A N 3.396 126.191 122.820 -0.042 0.000 2.386 86 A HA 0.449 4.769 4.320 0.000 0.000 0.246 86 A C 0.753 178.334 177.584 -0.005 0.000 1.089 86 A CA 0.525 52.545 52.037 -0.027 0.000 0.790 86 A CB 0.369 19.351 19.000 -0.030 0.000 1.042 86 A HN 0.862 nan 8.150 nan 0.000 0.497 87 T N -3.438 111.121 114.554 0.009 0.000 3.518 87 T HA 0.375 4.725 4.350 0.000 0.000 0.211 87 T C 0.862 175.568 174.700 0.009 0.000 0.940 87 T CA 1.354 63.459 62.100 0.008 0.000 1.307 87 T CB -0.027 68.850 68.868 0.015 0.000 1.392 87 T HN 1.858 nan 8.240 nan 0.000 0.382 88 S N -0.076 115.640 115.700 0.026 0.000 2.848 88 S HA 0.122 4.592 4.470 0.000 0.000 0.163 88 S C 0.255 174.895 174.600 0.067 0.000 0.810 88 S CA 0.178 58.396 58.200 0.030 0.000 1.607 88 S CB -1.249 61.955 63.200 0.005 0.000 1.189 88 S HN 1.037 nan 8.310 nan 0.000 0.610 89 T N 1.720 116.335 114.554 0.101 0.000 2.884 89 T HA 0.671 5.021 4.350 0.000 0.000 0.298 89 T C -0.552 174.253 174.700 0.175 0.000 0.998 89 T CA -0.247 61.980 62.100 0.212 0.000 1.124 89 T CB 1.261 70.255 68.868 0.210 0.000 0.931 89 T HN 0.397 nan 8.240 nan 0.000 0.531 90 K N 1.749 122.276 120.400 0.212 0.000 2.469 90 K HA 0.693 5.013 4.320 0.000 0.000 0.254 90 K C -0.765 175.742 176.600 -0.155 0.000 0.939 90 K CA -0.943 55.373 56.287 0.048 0.000 0.812 90 K CB 2.576 35.116 32.500 0.066 0.000 1.301 90 K HN 0.450 nan 8.250 nan 0.000 0.433 91 V N -0.264 119.546 119.914 -0.173 0.000 3.707 91 V HA 0.426 4.546 4.120 0.000 0.000 0.293 91 V C -0.268 175.740 176.094 -0.144 0.000 1.307 91 V CA -0.849 61.295 62.300 -0.260 0.000 0.971 91 V CB 1.863 33.563 31.823 -0.205 0.000 1.263 91 V HN 0.733 nan 8.190 nan 0.000 0.473 92 S N 0.833 116.468 115.700 -0.108 0.000 2.128 92 S HA 0.608 5.078 4.470 0.000 0.000 0.157 92 S C -0.596 173.984 174.600 -0.034 0.000 1.650 92 S CA -0.322 57.845 58.200 -0.055 0.000 1.269 92 S CB 0.516 63.690 63.200 -0.043 0.000 1.227 92 S HN 0.690 nan 8.310 nan 0.000 0.405 93 V N -1.270 118.631 119.914 -0.021 0.000 3.167 93 V HA 0.584 4.704 4.120 0.000 0.000 0.310 93 V C 0.502 176.612 176.094 0.026 0.000 1.207 93 V CA -1.036 61.269 62.300 0.008 0.000 1.059 93 V CB 1.440 33.272 31.823 0.015 0.000 1.079 93 V HN 0.295 nan 8.190 nan 0.000 0.446 94 E N 1.269 121.508 120.200 0.064 0.000 2.034 94 E HA 0.442 4.792 4.350 0.000 0.000 0.192 94 E C 0.731 177.399 176.600 0.113 0.000 0.963 94 E CA 0.913 57.375 56.400 0.103 0.000 0.831 94 E CB 0.250 30.046 29.700 0.159 0.000 0.801 94 E HN 1.054 nan 8.360 nan 0.000 0.463 95 G N 0.367 109.263 108.800 0.161 0.000 2.532 95 G HA2 0.449 4.409 3.960 0.000 0.000 0.300 95 G HA3 0.449 4.409 3.960 0.000 0.000 0.300 95 G C -1.346 173.617 174.900 0.104 0.000 1.911 95 G CA -0.395 44.762 45.100 0.096 0.000 0.948 95 G HN 0.082 nan 8.290 nan 0.000 0.453 96 V N 2.012 121.961 119.914 0.059 0.000 2.859 96 V HA 0.513 4.633 4.120 0.000 0.000 0.257 96 V C -0.823 175.288 176.094 0.028 0.000 1.691 96 V CA -1.118 61.218 62.300 0.059 0.000 0.901 96 V CB 1.107 32.965 31.823 0.059 0.000 1.246 96 V HN 0.696 nan 8.190 nan 0.000 0.466 97 N N 1.560 120.269 118.700 0.016 0.000 3.652 97 N HA 0.778 5.518 4.740 0.000 0.000 0.306 97 N C -1.034 174.483 175.510 0.012 0.000 1.182 97 N CA 0.340 53.397 53.050 0.011 0.000 0.691 97 N CB 1.682 40.173 38.487 0.006 0.000 3.692 97 N HN 0.698 nan 8.380 nan 0.000 0.459 98 V N 0.048 119.969 119.914 0.011 0.000 2.521 98 V HA 0.093 4.213 4.120 0.000 0.000 0.321 98 V C -1.566 174.552 176.094 0.041 0.000 1.949 98 V CA -0.674 61.635 62.300 0.016 0.000 0.851 98 V CB 0.126 31.955 31.823 0.009 0.000 1.168 98 V HN 0.895 nan 8.190 nan 0.000 0.276 99 E N -1.135 119.094 120.200 0.048 0.000 6.048 99 E HA -0.046 4.304 4.350 0.000 0.000 0.552 99 E C -1.201 175.444 176.600 0.076 0.000 1.388 99 E CA -0.402 56.023 56.400 0.042 0.000 3.045 99 E CB -0.604 29.066 29.700 -0.049 0.000 0.790 99 E HN 0.783 nan 8.360 nan 0.000 0.264 100 K N 0.235 120.706 120.400 0.118 0.000 2.579 100 K HA 0.628 4.948 4.320 0.000 0.000 0.225 100 K C -1.366 175.229 176.600 -0.008 0.000 0.992 100 K CA -0.135 56.389 56.287 0.396 0.000 1.018 100 K CB 0.539 33.234 32.500 0.325 0.000 1.249 100 K HN 0.217 nan 8.250 nan 0.000 0.489 101 F N 0.239 120.126 119.950 -0.105 0.000 2.693 101 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 101 F C 0.114 175.774 175.800 -0.233 0.000 1.129 101 F CA -0.720 57.059 58.000 -0.369 0.000 0.948 101 F CB 2.117 40.952 39.000 -0.276 0.000 1.315 101 F HN 0.319 nan 8.300 nan 0.000 0.447 102 N N -0.521 118.176 118.700 -0.004 0.000 3.704 102 N HA 0.602 5.342 4.740 0.000 0.000 0.346 102 N C -0.629 174.789 175.510 -0.154 0.000 1.289 102 N CA 0.391 53.360 53.050 -0.135 0.000 0.660 102 N CB 1.530 40.007 38.487 -0.015 0.000 3.327 102 N HN 0.454 nan 8.380 nan 0.000 0.479 103 V N 0.549 120.441 119.914 -0.037 0.000 0.923 103 V HA -0.115 4.005 4.120 0.000 0.000 0.202 103 V C 1.208 177.412 176.094 0.182 0.000 2.787 103 V CA 0.762 63.107 62.300 0.076 0.000 3.771 103 V CB -0.742 31.071 31.823 -0.016 0.000 1.091 103 V HN 0.542 nan 8.190 nan 0.000 1.140 104 E N -0.371 119.988 120.200 0.266 0.000 2.047 104 E HA -0.128 4.222 4.350 0.000 0.000 0.191 104 E C 1.188 177.670 176.600 -0.197 0.000 0.987 104 E CA 2.076 58.514 56.400 0.063 0.000 0.799 104 E CB -0.011 29.757 29.700 0.113 0.000 0.752 104 E HN 0.806 nan 8.360 nan 0.000 0.449 105 Y N -1.758 118.680 120.300 0.230 0.000 2.527 105 Y HA 0.217 4.767 4.550 -0.000 0.000 0.247 105 Y C 1.129 177.009 175.900 -0.033 0.000 1.138 105 Y CA -0.614 57.496 58.100 0.018 0.000 1.228 105 Y CB 0.249 38.617 38.460 -0.153 0.000 1.252 105 Y HN -0.033 nan 8.280 nan 0.000 0.531 106 F N 0.257 120.304 119.950 0.162 0.000 2.115 106 F HA -0.361 4.166 4.527 0.000 0.000 0.300 106 F C 2.499 178.385 175.800 0.143 0.000 1.092 106 F CA 1.497 59.594 58.000 0.161 0.000 1.245 106 F CB -0.478 38.604 39.000 0.136 0.000 0.995 106 F HN 0.142 nan 8.300 nan 0.000 0.481 107 A N 0.387 123.326 122.820 0.198 0.000 1.859 107 A HA -0.271 4.049 4.320 0.000 0.000 0.217 107 A C 2.156 179.788 177.584 0.081 0.000 1.198 107 A CA 2.207 54.326 52.037 0.137 0.000 0.629 107 A CB -0.756 18.322 19.000 0.130 0.000 0.830 107 A HN 0.381 nan 8.150 nan 0.000 0.446 108 K N -0.399 120.048 120.400 0.080 0.000 2.026 108 K HA -0.168 4.152 4.320 0.000 0.000 0.208 108 K C 2.050 178.651 176.600 0.001 0.000 1.048 108 K CA 1.677 57.999 56.287 0.057 0.000 0.929 108 K CB -0.239 32.327 32.500 0.110 0.000 0.713 108 K HN 0.635 nan 8.250 nan 0.000 0.439 109 E N 1.059 121.222 120.200 -0.061 0.000 2.051 109 E HA -0.165 4.185 4.350 0.000 0.000 0.192 109 E C 1.921 178.465 176.600 -0.092 0.000 0.991 109 E CA 1.184 57.498 56.400 -0.144 0.000 0.799 109 E CB 0.059 29.574 29.700 -0.309 0.000 0.748 109 E HN 0.226 nan 8.360 nan 0.000 0.449 110 K N 0.761 121.126 120.400 -0.058 0.000 2.147 110 K HA -0.129 4.191 4.320 0.000 0.000 0.205 110 K C 2.301 178.910 176.600 0.014 0.000 1.049 110 K CA 0.717 57.006 56.287 0.004 0.000 0.936 110 K CB -0.152 32.385 32.500 0.062 0.000 0.722 110 K HN 0.190 nan 8.250 nan 0.000 0.446 111 L N 1.358 122.591 121.223 0.015 0.000 2.027 111 L HA -0.178 4.162 4.340 0.000 0.000 0.206 111 L C 2.392 179.268 176.870 0.009 0.000 1.074 111 L CA 2.022 56.875 54.840 0.021 0.000 0.745 111 L CB -0.746 41.330 42.059 0.028 0.000 0.898 111 L HN 0.289 nan 8.230 nan 0.000 0.433 112 T N -2.752 111.797 114.554 -0.008 0.000 2.821 112 T HA -0.191 4.159 4.350 0.000 0.000 0.267 112 T C 1.818 176.506 174.700 -0.020 0.000 1.046 112 T CA 1.288 63.378 62.100 -0.016 0.000 1.139 112 T CB -0.319 68.526 68.868 -0.038 0.000 0.871 112 T HN 0.332 nan 8.240 nan 0.000 0.454 113 K N 1.778 122.163 120.400 -0.025 0.000 2.032 113 K HA -0.149 4.171 4.320 0.000 0.000 0.209 113 K C 2.361 178.952 176.600 -0.015 0.000 1.048 113 K CA 1.973 58.246 56.287 -0.023 0.000 0.927 113 K CB -0.195 32.290 32.500 -0.025 0.000 0.712 113 K HN 0.524 nan 8.250 nan 0.000 0.441 114 K N 1.420 121.820 120.400 -0.001 0.000 2.044 114 K HA -0.184 4.136 4.320 0.000 0.000 0.210 114 K C 1.735 178.330 176.600 -0.008 0.000 1.049 114 K CA 1.866 58.156 56.287 0.005 0.000 0.927 114 K CB -0.532 31.984 32.500 0.028 0.000 0.713 114 K HN 0.196 nan 8.250 nan 0.000 0.443 115 E N 1.086 121.288 120.200 0.003 0.000 2.097 115 E HA -0.220 4.130 4.350 0.000 0.000 0.196 115 E C 1.961 178.532 176.600 -0.047 0.000 1.000 115 E CA 1.744 58.151 56.400 0.012 0.000 0.804 115 E CB -0.136 29.576 29.700 0.020 0.000 0.740 115 E HN 0.419 nan 8.360 nan 0.000 0.454 116 K N 0.823 121.189 120.400 -0.057 0.000 2.001 116 K HA -0.121 4.199 4.320 0.000 0.000 0.208 116 K C 2.140 178.665 176.600 -0.125 0.000 1.048 116 K CA 1.228 57.465 56.287 -0.082 0.000 0.932 116 K CB -0.047 32.416 32.500 -0.062 0.000 0.715 116 K HN -0.023 nan 8.250 nan 0.000 0.437 117 K N 0.821 121.156 120.400 -0.108 0.000 2.097 117 K HA -0.103 4.217 4.320 0.000 0.000 0.205 117 K C 2.091 178.561 176.600 -0.216 0.000 1.050 117 K CA 0.979 57.191 56.287 -0.125 0.000 0.938 117 K CB 0.031 32.488 32.500 -0.071 0.000 0.718 117 K HN 0.153 nan 8.250 nan 0.000 0.442 118 E N 0.837 120.889 120.200 -0.247 0.000 2.077 118 E HA -0.172 4.178 4.350 0.000 0.000 0.193 118 E C 2.113 177.927 176.600 -1.309 0.000 0.989 118 E CA 1.156 57.269 56.400 -0.478 0.000 0.800 118 E CB -0.124 29.512 29.700 -0.106 0.000 0.746 118 E HN 0.304 nan 8.360 nan 0.000 0.452 119 A N 2.025 124.309 122.820 -0.894 0.000 1.933 119 A HA -0.207 4.113 4.320 0.000 0.000 0.218 119 A C 1.896 179.182 177.584 -0.497 0.000 1.175 119 A CA 1.450 53.041 52.037 -0.744 0.000 0.628 119 A CB -0.447 18.419 19.000 -0.223 0.000 0.814 119 A HN 0.163 nan 8.150 nan 0.000 0.444 120 N N 0.074 118.564 118.700 -0.349 0.000 2.120 120 N HA -0.098 4.642 4.740 0.000 0.000 0.188 120 N C 1.679 177.050 175.510 -0.232 0.000 1.024 120 N CA 1.380 54.298 53.050 -0.220 0.000 0.852 120 N CB -0.472 37.923 38.487 -0.154 0.000 1.003 120 N HN 0.501 nan 8.380 nan 0.000 0.424 121 L N -0.006 121.020 121.223 -0.328 0.000 2.005 121 L HA -0.101 4.239 4.340 0.000 0.000 0.207 121 L C 2.062 178.858 176.870 -0.122 0.000 1.072 121 L CA 1.024 55.739 54.840 -0.209 0.000 0.744 121 L CB -0.538 41.425 42.059 -0.160 0.000 0.895 121 L HN -0.000 nan 8.230 nan 0.000 0.433 122 F N -0.132 119.828 119.950 0.016 0.000 2.126 122 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 122 F C -0.223 175.591 175.800 0.024 0.000 1.096 122 F CA 0.556 58.574 58.000 0.029 0.000 1.255 122 F CB -2.976 36.047 39.000 0.040 0.000 0.997 122 F HN 0.162 nan 8.300 nan 0.000 0.479 123 P HA -0.188 nan 4.420 nan 0.000 0.215 123 P C 1.180 178.517 177.300 0.061 0.000 1.157 123 P CA 1.856 65.009 63.100 0.088 0.000 0.868 123 P CB -0.081 31.645 31.700 0.042 0.000 0.788 124 E N -0.136 120.085 120.200 0.035 0.000 2.110 124 E HA -0.184 4.166 4.350 0.000 0.000 0.193 124 E C 2.434 179.064 176.600 0.049 0.000 0.988 124 E CA 1.050 57.465 56.400 0.026 0.000 0.804 124 E CB -0.471 29.233 29.700 0.006 0.000 0.745 124 E HN 0.380 nan 8.360 nan 0.000 0.458 125 Q N 0.389 120.238 119.800 0.082 0.000 2.096 125 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 125 Q C 2.219 178.272 176.000 0.088 0.000 0.982 125 Q CA 1.441 57.304 55.803 0.102 0.000 0.850 125 Q CB -0.098 28.741 28.738 0.167 0.000 0.901 125 Q HN 0.391 nan 8.270 nan 0.000 0.422 126 Q N 0.275 120.130 119.800 0.092 0.000 2.084 126 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 126 Q C 1.574 177.599 176.000 0.041 0.000 0.978 126 Q CA 0.906 56.745 55.803 0.060 0.000 0.844 126 Q CB -0.044 28.729 28.738 0.058 0.000 0.898 126 Q HN 0.353 nan 8.270 nan 0.000 0.426 127 N N 0.235 118.958 118.700 0.040 0.000 2.651 127 N HA -0.105 4.635 4.740 0.000 0.000 0.193 127 N C 0.707 176.232 175.510 0.025 0.000 1.149 127 N CA 1.092 54.158 53.050 0.027 0.000 0.933 127 N CB 0.200 38.701 38.487 0.023 0.000 0.974 127 N HN 0.304 nan 8.380 nan 0.000 0.448 128 K N -1.548 118.871 120.400 0.031 0.000 2.889 128 K HA 0.208 4.528 4.320 0.000 0.000 0.209 128 K C 0.088 176.706 176.600 0.030 0.000 1.651 128 K CA -0.061 56.243 56.287 0.028 0.000 1.170 128 K CB 1.447 33.964 32.500 0.029 0.000 1.981 128 K HN -0.168 nan 8.250 nan 0.000 0.522 129 E N -1.158 119.066 120.200 0.041 0.000 1.729 129 E HA 0.276 4.626 4.350 0.000 0.000 0.220 129 E C -0.190 176.451 176.600 0.067 0.000 1.866 129 E CA -0.197 56.230 56.400 0.045 0.000 1.096 129 E CB 0.478 30.197 29.700 0.032 0.000 1.402 129 E HN 0.072 nan 8.360 nan 0.000 0.619 130 I N -0.264 120.353 120.570 0.078 0.000 3.910 130 I HA 0.044 4.214 4.170 0.000 0.000 0.272 130 I C 1.653 177.862 176.117 0.154 0.000 1.091 130 I CA -0.170 61.207 61.300 0.129 0.000 1.350 130 I CB 0.108 38.180 38.000 0.120 0.000 1.844 130 I HN 0.183 nan 8.210 nan 0.000 0.399 131 K N 1.955 122.424 120.400 0.114 0.000 2.057 131 K HA -0.067 4.253 4.320 0.000 0.000 0.207 131 K C 2.046 178.702 176.600 0.093 0.000 1.049 131 K CA 1.720 58.072 56.287 0.108 0.000 0.931 131 K CB -0.190 32.345 32.500 0.058 0.000 0.714 131 K HN 0.343 nan 8.250 nan 0.000 0.440 132 A N 2.059 124.922 122.820 0.072 0.000 1.933 132 A HA -0.177 4.144 4.320 0.000 0.000 0.218 132 A C 1.935 179.561 177.584 0.069 0.000 1.175 132 A CA 1.344 53.417 52.037 0.061 0.000 0.628 132 A CB -0.260 18.770 19.000 0.050 0.000 0.814 132 A HN 0.200 nan 8.150 nan 0.000 0.444 133 E N 0.357 120.603 120.200 0.077 0.000 2.160 133 E HA -0.213 4.137 4.350 0.000 0.000 0.195 133 E C 2.066 178.713 176.600 0.078 0.000 0.991 133 E CA 1.129 57.572 56.400 0.071 0.000 0.810 133 E CB -0.403 29.337 29.700 0.068 0.000 0.742 133 E HN 0.678 nan 8.360 nan 0.000 0.466 134 R N 0.555 121.115 120.500 0.100 0.000 2.096 134 R HA -0.126 4.214 4.340 0.000 0.000 0.240 134 R C 2.550 178.958 176.300 0.181 0.000 1.139 134 R CA 1.599 57.795 56.100 0.160 0.000 0.952 134 R CB -0.781 29.638 30.300 0.199 0.000 0.854 134 R HN 0.030 nan 8.270 nan 0.000 0.436 135 V N 1.901 121.886 119.914 0.118 0.000 2.392 135 V HA -0.247 3.873 4.120 0.000 0.000 0.249 135 V C 2.093 178.229 176.094 0.070 0.000 1.059 135 V CA 2.036 64.385 62.300 0.082 0.000 1.051 135 V CB -0.618 31.240 31.823 0.060 0.000 0.658 135 V HN 0.406 nan 8.190 nan 0.000 0.455 136 E N 0.484 120.726 120.200 0.069 0.000 2.051 136 E HA -0.256 4.094 4.350 0.000 0.000 0.192 136 E C 1.898 178.537 176.600 0.065 0.000 0.991 136 E CA 1.695 58.128 56.400 0.054 0.000 0.799 136 E CB -0.358 29.370 29.700 0.047 0.000 0.748 136 E HN 0.638 nan 8.360 nan 0.000 0.449 137 D N 0.965 121.430 120.400 0.109 0.000 2.117 137 D HA -0.157 4.483 4.640 0.000 0.000 0.197 137 D C 1.981 178.374 176.300 0.155 0.000 0.987 137 D CA 1.073 55.170 54.000 0.162 0.000 0.829 137 D CB -0.091 40.864 40.800 0.259 0.000 0.961 137 D HN 0.160 nan 8.370 nan 0.000 0.460 138 Q N 0.461 120.337 119.800 0.126 0.000 2.152 138 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 138 Q C 1.674 177.670 176.000 -0.006 0.000 0.985 138 Q CA 1.154 56.960 55.803 0.005 0.000 0.863 138 Q CB -0.027 28.709 28.738 -0.004 0.000 0.904 138 Q HN 0.347 nan 8.270 nan 0.000 0.422 139 K N -0.389 120.020 120.400 0.015 0.000 2.008 139 K HA -0.110 4.210 4.320 0.000 0.000 0.226 139 K C 1.624 178.225 176.600 0.002 0.000 0.994 139 K CA 1.548 57.839 56.287 0.007 0.000 1.069 139 K CB -0.303 32.204 32.500 0.011 0.000 0.760 139 K HN 0.116 nan 8.250 nan 0.000 0.465 140 V N -1.877 118.036 119.914 -0.002 0.000 0.345 140 V HA -0.229 3.891 4.120 0.000 0.000 0.095 140 V C 1.207 177.286 176.094 -0.025 0.000 2.853 140 V CA 0.951 63.241 62.300 -0.017 0.000 3.872 140 V CB -1.178 30.643 31.823 -0.003 0.000 1.114 140 V HN 0.259 nan 8.190 nan 0.000 1.174 141 V N 0.935 120.847 119.914 -0.004 0.000 2.254 141 V HA 0.079 4.199 4.120 0.000 0.000 0.161 141 V C 0.833 176.929 176.094 0.003 0.000 0.800 141 V CA 2.357 64.661 62.300 0.007 0.000 1.060 141 V CB -0.290 31.536 31.823 0.005 0.000 0.680 141 V HN 0.888 nan 8.190 nan 0.000 0.496 142 D N -4.115 116.285 120.400 0.001 0.000 2.943 142 D HA 0.250 4.890 4.640 0.000 0.000 0.331 142 D C -0.156 176.141 176.300 -0.004 0.000 1.375 142 D CA -0.004 53.993 54.000 -0.006 0.000 0.746 142 D CB 0.303 41.090 40.800 -0.021 0.000 1.322 142 D HN 0.458 nan 8.370 nan 0.000 0.454 143 K N -1.726 118.671 120.400 -0.005 0.000 1.365 143 K HA 0.170 4.490 4.320 0.000 0.000 0.110 143 K C -0.255 176.343 176.600 -0.003 0.000 2.523 143 K CA 0.369 56.652 56.287 -0.007 0.000 1.081 143 K CB -0.919 31.578 32.500 -0.004 0.000 2.805 143 K HN 0.399 nan 8.250 nan 0.000 0.326 144 A N 2.104 124.924 122.820 -0.001 0.000 2.498 144 A HA 0.514 4.834 4.320 0.000 0.000 0.239 144 A C 0.817 178.402 177.584 0.001 0.000 1.068 144 A CA 0.702 52.739 52.037 -0.000 0.000 0.766 144 A CB 0.156 19.155 19.000 -0.000 0.000 1.003 144 A HN 0.458 nan 8.150 nan 0.000 0.497 145 L N -0.142 121.083 121.223 0.002 0.000 1.768 145 L HA -0.028 4.312 4.340 0.000 0.000 0.209 145 L C 0.195 177.068 176.870 0.004 0.000 1.261 145 L CA 0.659 55.501 54.840 0.004 0.000 1.367 145 L CB -0.302 41.760 42.059 0.005 0.000 2.595 145 L HN 0.793 nan 8.230 nan 0.000 0.489 146 I N -1.736 118.836 120.570 0.004 0.000 3.804 146 I HA 0.322 4.492 4.170 0.000 0.000 0.349 146 I C 0.483 176.602 176.117 0.003 0.000 1.277 146 I CA -0.291 61.012 61.300 0.004 0.000 1.018 146 I CB 0.720 38.724 38.000 0.006 0.000 2.218 146 I HN 0.034 nan 8.210 nan 0.000 0.750 147 A N 1.663 124.485 122.820 0.002 0.000 2.505 147 A HA 0.404 4.724 4.320 0.000 0.000 0.271 147 A C 0.483 178.068 177.584 0.002 0.000 1.112 147 A CA 0.690 52.728 52.037 0.002 0.000 0.781 147 A CB 0.065 19.066 19.000 0.002 0.000 1.059 147 A HN 0.581 nan 8.150 nan 0.000 0.508 148 E N 1.860 122.060 120.200 0.001 0.000 4.266 148 E HA 0.345 4.695 4.350 0.000 0.000 0.262 148 E C 1.082 177.681 176.600 -0.003 0.000 0.941 148 E CA -0.426 55.974 56.400 0.000 0.000 1.317 148 E CB 0.147 29.848 29.700 0.001 0.000 2.138 148 E HN 0.590 nan 8.360 nan 0.000 0.463 149 I N 0.123 120.689 120.570 -0.006 0.000 2.206 149 I HA -0.040 4.130 4.170 0.000 0.000 0.239 149 I C 1.212 177.322 176.117 -0.012 0.000 1.078 149 I CA 1.133 62.428 61.300 -0.008 0.000 1.367 149 I CB -0.044 37.951 38.000 -0.009 0.000 1.078 149 I HN 0.180 nan 8.210 nan 0.000 0.413 150 K N -1.371 119.018 120.400 -0.018 0.000 1.618 150 K HA 0.410 4.730 4.320 0.000 0.000 0.282 150 K C -0.273 176.309 176.600 -0.030 0.000 0.754 150 K CA -0.636 55.637 56.287 -0.023 0.000 0.374 150 K CB 0.891 33.375 32.500 -0.027 0.000 2.724 150 K HN -0.239 nan 8.250 nan 0.000 0.958 151 K N -0.969 119.406 120.400 -0.042 0.000 3.085 151 K HA 0.009 4.329 4.320 0.000 0.000 0.269 151 K C -2.082 174.481 176.600 -0.062 0.000 2.934 151 K CA 1.084 57.337 56.287 -0.057 0.000 1.518 151 K CB 0.127 32.594 32.500 -0.055 0.000 3.135 151 K HN 0.914 nan 8.250 nan 0.000 0.289 152 T N -1.802 112.716 114.554 -0.059 0.000 3.117 152 T HA 0.147 4.497 4.350 0.000 0.000 0.393 152 T C -2.975 171.682 174.700 -0.071 0.000 0.990 152 T CA -0.203 61.861 62.100 -0.060 0.000 1.038 152 T CB 0.086 68.922 68.868 -0.053 0.000 1.443 152 T HN 0.178 nan 8.240 nan 0.000 0.425 153 P HA 0.406 nan 4.420 nan 0.000 0.512 153 P C 0.440 177.666 177.300 -0.124 0.000 0.979 153 P CA 0.810 63.854 63.100 -0.094 0.000 2.320 153 P CB 0.690 32.328 31.700 -0.103 0.000 1.170 154 L N -4.049 117.054 121.223 -0.199 0.000 3.364 154 L HA 0.352 4.692 4.340 0.000 0.000 0.221 154 L C 1.402 178.057 176.870 -0.358 0.000 1.648 154 L CA -0.645 53.974 54.840 -0.369 0.000 1.676 154 L CB -0.819 40.791 42.059 -0.747 0.000 1.712 154 L HN -0.293 nan 8.230 nan 0.000 0.559 155 L N 0.034 120.986 121.223 -0.452 0.000 2.518 155 L HA -0.438 3.902 4.340 0.000 0.000 0.226 155 L C 2.561 179.344 176.870 -0.146 0.000 1.142 155 L CA 2.780 57.441 54.840 -0.299 0.000 0.847 155 L CB -1.114 40.850 42.059 -0.158 0.000 0.966 155 L HN 0.608 nan 8.230 nan 0.000 0.440 156 K N -0.940 119.399 120.400 -0.102 0.000 2.026 156 K HA -0.196 4.124 4.320 0.000 0.000 0.208 156 K C 2.022 178.597 176.600 -0.041 0.000 1.048 156 K CA 1.753 58.006 56.287 -0.057 0.000 0.929 156 K CB -0.254 32.216 32.500 -0.049 0.000 0.713 156 K HN 0.498 nan 8.250 nan 0.000 0.439 157 Q N -0.134 119.645 119.800 -0.034 0.000 2.096 157 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 157 Q C 1.989 178.055 176.000 0.111 0.000 0.982 157 Q CA 1.454 57.269 55.803 0.021 0.000 0.850 157 Q CB -0.240 28.496 28.738 -0.003 0.000 0.901 157 Q HN 0.347 nan 8.270 nan 0.000 0.422 158 Y N 0.822 121.075 120.300 -0.078 0.000 2.181 158 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 158 Y C 2.169 177.951 175.900 -0.197 0.000 1.146 158 Y CA 0.669 58.709 58.100 -0.101 0.000 1.164 158 Y CB -0.705 37.703 38.460 -0.088 0.000 0.982 158 Y HN 0.085 nan 8.280 nan 0.000 0.515 159 L N -0.465 120.717 121.223 -0.069 0.000 2.017 159 L HA -0.259 4.081 4.340 0.000 0.000 0.208 159 L C 2.530 178.986 176.870 -0.689 0.000 1.073 159 L CA 1.833 56.399 54.840 -0.456 0.000 0.745 159 L CB -0.883 40.980 42.059 -0.326 0.000 0.894 159 L HN 0.182 nan 8.230 nan 0.000 0.432 160 S N 0.121 115.696 115.700 -0.209 0.000 2.359 160 S HA -0.218 4.252 4.470 0.000 0.000 0.224 160 S C 2.197 176.849 174.600 0.087 0.000 1.035 160 S CA 0.962 59.185 58.200 0.038 0.000 1.018 160 S CB -0.788 62.453 63.200 0.069 0.000 0.876 160 S HN 0.400 nan 8.310 nan 0.000 0.448 161 A N 2.644 125.471 122.820 0.012 0.000 1.877 161 A HA -0.091 4.229 4.320 0.000 0.000 0.216 161 A C 2.557 180.132 177.584 -0.014 0.000 1.186 161 A CA 2.337 54.390 52.037 0.026 0.000 0.620 161 A CB -1.376 17.627 19.000 0.005 0.000 0.822 161 A HN 0.768 nan 8.150 nan 0.000 0.443 162 S N -0.515 115.108 115.700 -0.129 0.000 2.368 162 S HA -0.160 4.310 4.470 0.000 0.000 0.225 162 S C 1.718 176.340 174.600 0.036 0.000 1.030 162 S CA 1.558 59.694 58.200 -0.108 0.000 0.999 162 S CB -0.813 62.283 63.200 -0.175 0.000 0.844 162 S HN 0.337 nan 8.310 nan 0.000 0.459 163 F N 3.422 123.427 119.950 0.092 0.000 2.134 163 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 163 F C 3.141 178.905 175.800 -0.059 0.000 1.097 163 F CA 0.403 58.441 58.000 0.064 0.000 1.264 163 F CB -1.631 37.506 39.000 0.229 0.000 1.001 163 F HN 0.431 nan 8.300 nan 0.000 0.479 164 S N 0.609 116.407 115.700 0.163 0.000 2.370 164 S HA -0.193 4.277 4.470 0.000 0.000 0.226 164 S C 2.110 176.700 174.600 -0.017 0.000 1.033 164 S CA 1.333 59.547 58.200 0.023 0.000 1.011 164 S CB -1.187 62.100 63.200 0.146 0.000 0.852 164 S HN 0.398 nan 8.310 nan 0.000 0.457 165 L N 1.151 122.386 121.223 0.020 0.000 2.017 165 L HA -0.092 4.247 4.340 0.000 0.000 0.208 165 L C 2.849 179.719 176.870 0.001 0.000 1.073 165 L CA 1.685 56.531 54.840 0.010 0.000 0.745 165 L CB -0.557 41.509 42.059 0.012 0.000 0.894 165 L HN 0.269 nan 8.230 nan 0.000 0.432 166 K N -0.025 120.384 120.400 0.015 0.000 2.032 166 K HA -0.147 4.173 4.320 0.000 0.000 0.209 166 K C 1.962 178.526 176.600 -0.059 0.000 1.048 166 K CA 1.556 57.844 56.287 0.002 0.000 0.927 166 K CB -0.276 32.262 32.500 0.062 0.000 0.712 166 K HN 0.251 nan 8.250 nan 0.000 0.441 167 N N 0.461 119.094 118.700 -0.111 0.000 2.166 167 N HA -0.119 4.621 4.740 0.000 0.000 0.186 167 N C 1.880 177.306 175.510 -0.140 0.000 1.019 167 N CA 1.405 54.323 53.050 -0.220 0.000 0.856 167 N CB -0.704 37.494 38.487 -0.483 0.000 0.993 167 N HN 0.339 nan 8.380 nan 0.000 0.426 168 G N 1.406 110.174 108.800 -0.053 0.000 2.442 168 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 168 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 168 G C 0.520 175.483 174.900 0.106 0.000 1.141 168 G CA 0.381 45.500 45.100 0.032 0.000 0.763 168 G HN 0.267 nan 8.290 nan 0.000 0.554 169 D N 0.144 120.558 120.400 0.023 0.000 2.364 169 D HA 0.287 4.927 4.640 0.000 0.000 0.236 169 D C 0.231 176.460 176.300 -0.118 0.000 1.221 169 D CA 0.769 54.759 54.000 -0.016 0.000 0.891 169 D CB 0.675 41.414 40.800 -0.101 0.000 1.190 169 D HN -0.047 nan 8.370 nan 0.000 0.449 170 K N 0.427 120.738 120.400 -0.148 0.000 2.597 170 K HA 0.454 4.774 4.320 0.000 0.000 0.282 170 K C -2.451 173.991 176.600 -0.263 0.000 0.975 170 K CA -0.999 55.069 56.287 -0.365 0.000 0.867 170 K CB 2.420 34.470 32.500 -0.751 0.000 1.465 170 K HN 0.286 nan 8.250 nan 0.000 0.417 171 P HA 0.563 nan 4.420 nan 0.000 0.352 171 P C -1.445 175.544 177.300 -0.519 0.000 1.073 171 P CA -0.335 62.539 63.100 -0.377 0.000 0.759 171 P CB 0.927 32.385 31.700 -0.404 0.000 1.421 172 H N -1.522 117.490 119.070 -0.096 0.000 4.036 172 H HA -0.074 4.482 4.556 0.000 0.000 0.272 172 H C -0.026 175.258 175.328 -0.072 0.000 0.657 172 H CA 0.055 56.049 56.048 -0.091 0.000 0.775 172 H CB -1.453 28.238 29.762 -0.118 0.000 1.255 172 H HN 0.262 nan 8.280 nan 0.000 0.307 173 M N 3.074 122.709 119.600 0.059 0.000 2.363 173 M HA 0.748 5.228 4.480 0.000 0.000 0.280 173 M C 0.649 176.956 176.300 0.012 0.000 1.182 173 M CA -0.769 54.543 55.300 0.019 0.000 0.974 173 M CB 0.492 33.093 32.600 0.001 0.000 1.452 173 M HN 0.559 nan 8.290 nan 0.000 0.507 174 L N -1.737 119.481 121.223 -0.008 0.000 3.055 174 L HA 0.541 4.881 4.340 0.000 0.000 0.260 174 L C -0.274 176.560 176.870 -0.059 0.000 0.986 174 L CA -0.646 54.181 54.840 -0.021 0.000 1.009 174 L CB 0.831 42.917 42.059 0.045 0.000 1.508 174 L HN 0.549 nan 8.230 nan 0.000 0.407 175 K N -0.168 120.141 120.400 -0.151 0.000 2.443 175 K HA 0.505 4.825 4.320 0.000 0.000 0.200 175 K C 0.082 176.583 176.600 -0.165 0.000 1.278 175 K CA 0.502 56.654 56.287 -0.224 0.000 0.925 175 K CB 0.207 32.454 32.500 -0.422 0.000 1.225 175 K HN 0.441 nan 8.250 nan 0.000 0.514 176 F N 0.000 119.973 119.950 0.039 0.000 2.286 176 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 176 F CA 0.000 58.026 58.000 0.043 0.000 1.383 176 F CB 0.000 39.024 39.000 0.039 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574