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 1dfv_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGCQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.599 174.600 -0.002 0.000 1.055 5 S CA 0.000 58.207 58.200 0.012 0.000 1.107 5 S CB 0.000 63.214 63.200 0.024 0.000 0.593 6 D N 2.374 122.775 120.400 0.002 0.000 2.210 6 D HA 0.689 5.329 4.640 -0.000 0.000 0.249 6 D C -0.150 176.141 176.300 -0.016 0.000 1.078 6 D CA -0.118 53.877 54.000 -0.010 0.000 0.875 6 D CB 1.093 41.892 40.800 -0.002 0.000 1.175 6 D HN 0.410 nan 8.370 nan 0.000 0.440 7 L N 1.450 122.648 121.223 -0.041 0.000 2.371 7 L HA 0.479 4.819 4.340 -0.000 0.000 0.262 7 L C -0.083 176.760 176.870 -0.046 0.000 1.006 7 L CA -1.030 53.776 54.840 -0.057 0.000 0.818 7 L CB 2.221 44.211 42.059 -0.114 0.000 1.354 7 L HN 0.167 nan 8.230 nan 0.000 0.415 8 I N 4.413 124.953 120.570 -0.050 0.000 2.452 8 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 8 I C -1.768 174.413 176.117 0.106 0.000 1.079 8 I CA -1.548 59.752 61.300 -0.001 0.000 1.387 8 I CB 0.947 38.920 38.000 -0.044 0.000 1.404 8 I HN 0.271 nan 8.210 nan 0.000 0.522 9 P HA -0.007 nan 4.420 nan 0.000 0.263 9 P C -0.331 176.939 177.300 -0.050 0.000 1.195 9 P CA -0.226 62.877 63.100 0.004 0.000 0.762 9 P CB 0.534 32.208 31.700 -0.043 0.000 0.799 10 A N 7.242 130.027 122.820 -0.058 0.000 2.587 10 A HA 0.179 4.499 4.320 -0.000 0.000 0.235 10 A C -1.481 175.833 177.584 -0.450 0.000 1.044 10 A CA -0.720 51.106 52.037 -0.351 0.000 0.754 10 A CB -1.213 17.746 19.000 -0.068 0.000 0.968 10 A HN 0.481 nan 8.150 nan 0.000 0.509 11 P HA 0.218 nan 4.420 nan 0.000 0.272 11 P C -2.759 174.358 177.300 -0.306 0.000 1.223 11 P CA -1.204 61.617 63.100 -0.466 0.000 0.784 11 P CB 0.081 31.443 31.700 -0.564 0.000 0.923 12 P HA 0.077 nan 4.420 nan 0.000 0.281 12 P C 1.300 178.474 177.300 -0.209 0.000 1.286 12 P CA -0.435 62.559 63.100 -0.178 0.000 0.772 12 P CB 0.660 32.278 31.700 -0.137 0.000 0.862 13 L N 3.957 125.064 121.223 -0.193 0.000 2.195 13 L HA -0.314 4.026 4.340 -0.000 0.000 0.225 13 L C 2.574 179.323 176.870 -0.201 0.000 1.096 13 L CA 2.798 57.507 54.840 -0.218 0.000 0.814 13 L CB -2.241 39.742 42.059 -0.126 0.000 0.901 13 L HN 0.523 nan 8.230 nan 0.000 0.446 14 S N -1.802 113.812 115.700 -0.145 0.000 2.462 14 S HA -0.222 4.248 4.470 -0.000 0.000 0.243 14 S C 1.756 176.283 174.600 -0.121 0.000 1.003 14 S CA 1.298 59.430 58.200 -0.114 0.000 0.970 14 S CB -0.399 62.748 63.200 -0.089 0.000 0.762 14 S HN 0.539 nan 8.310 nan 0.000 0.510 15 K N 0.354 120.654 120.400 -0.167 0.000 2.374 15 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 15 K C -0.719 175.788 176.600 -0.154 0.000 1.023 15 K CA 0.015 56.207 56.287 -0.158 0.000 1.103 15 K CB 0.733 33.111 32.500 -0.204 0.000 0.848 15 K HN 0.242 nan 8.250 nan 0.000 0.528 16 V N 3.576 123.357 119.914 -0.222 0.000 2.293 16 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 16 V C -2.368 173.656 176.094 -0.116 0.000 1.021 16 V CA -2.136 60.038 62.300 -0.210 0.000 0.815 16 V CB 0.899 32.312 31.823 -0.684 0.000 1.025 16 V HN 0.026 nan 8.190 nan 0.000 0.448 17 P HA 0.182 nan 4.420 nan 0.000 0.270 17 P C -0.818 176.428 177.300 -0.090 0.000 1.227 17 P CA -0.276 62.783 63.100 -0.068 0.000 0.788 17 P CB 0.611 32.259 31.700 -0.087 0.000 0.926 18 L N 1.483 122.662 121.223 -0.075 0.000 2.362 18 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 18 L C -0.522 176.325 176.870 -0.039 0.000 0.998 18 L CA -0.975 53.820 54.840 -0.075 0.000 0.820 18 L CB 1.691 43.705 42.059 -0.075 0.000 1.270 18 L HN 0.151 nan 8.230 nan 0.000 0.415 19 Q N 3.571 123.358 119.800 -0.023 0.000 2.242 19 Q HA 0.044 4.384 4.340 -0.000 0.000 0.284 19 Q C -0.534 175.530 176.000 0.107 0.000 1.130 19 Q CA 0.866 56.703 55.803 0.056 0.000 0.940 19 Q CB 0.188 29.009 28.738 0.139 0.000 1.146 19 Q HN 0.639 nan 8.270 nan 0.000 0.388 20 Q N 3.593 123.442 119.800 0.081 0.000 2.286 20 Q HA -0.059 4.281 4.340 -0.000 0.000 0.290 20 Q C -0.404 175.678 176.000 0.137 0.000 1.049 20 Q CA 0.690 56.544 55.803 0.086 0.000 0.923 20 Q CB 0.263 29.038 28.738 0.062 0.000 1.183 20 Q HN 0.836 nan 8.270 nan 0.000 0.383 21 N N 1.144 119.920 118.700 0.128 0.000 2.708 21 N HA -0.245 4.495 4.740 -0.000 0.000 0.255 21 N C -0.994 174.650 175.510 0.223 0.000 1.046 21 N CA 0.550 53.684 53.050 0.140 0.000 0.715 21 N CB -1.897 36.653 38.487 0.105 0.000 0.895 21 N HN 0.474 nan 8.380 nan 0.000 0.545 22 F N 0.993 121.015 119.950 0.120 0.000 2.538 22 F HA 0.156 4.683 4.527 -0.000 0.000 0.371 22 F C 0.518 176.437 175.800 0.198 0.000 1.087 22 F CA 0.034 58.156 58.000 0.202 0.000 1.250 22 F CB 0.601 39.677 39.000 0.126 0.000 1.110 22 F HN 0.100 nan 8.300 nan 0.000 0.570 23 Q N 5.906 125.384 119.800 -0.537 0.000 2.462 23 Q HA 0.090 4.430 4.340 -0.000 0.000 0.247 23 Q C 0.618 176.276 176.000 -0.570 0.000 1.044 23 Q CA -0.371 55.157 55.803 -0.458 0.000 0.803 23 Q CB 0.996 29.418 28.738 -0.527 0.000 1.190 23 Q HN 0.805 nan 8.270 nan 0.000 0.507 24 D N 1.735 122.014 120.400 -0.201 0.000 2.265 24 D HA -0.221 4.419 4.640 -0.000 0.000 0.208 24 D C 0.967 177.433 176.300 0.277 0.000 0.977 24 D CA 1.230 55.381 54.000 0.253 0.000 0.871 24 D CB 0.117 41.139 40.800 0.371 0.000 0.925 24 D HN 0.418 nan 8.370 nan 0.000 0.485 25 N N 0.822 119.573 118.700 0.085 0.000 2.207 25 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 25 N C 1.679 177.242 175.510 0.088 0.000 1.020 25 N CA 0.970 54.076 53.050 0.092 0.000 0.858 25 N CB -0.743 37.750 38.487 0.010 0.000 0.991 25 N HN 0.317 nan 8.380 nan 0.000 0.427 26 Q N -0.822 118.959 119.800 -0.033 0.000 2.230 26 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 26 Q C 1.024 177.191 176.000 0.278 0.000 0.963 26 Q CA 0.674 56.442 55.803 -0.059 0.000 0.866 26 Q CB -0.206 28.200 28.738 -0.555 0.000 0.931 26 Q HN 0.399 nan 8.270 nan 0.000 0.452 27 F N 1.367 121.499 119.950 0.304 0.000 2.811 27 F HA 0.062 4.589 4.527 -0.000 0.000 0.301 27 F C 0.885 176.902 175.800 0.362 0.000 1.151 27 F CA 0.013 58.301 58.000 0.479 0.000 1.412 27 F CB 0.270 39.568 39.000 0.495 0.000 1.113 27 F HN -0.042 nan 8.300 nan 0.000 0.579 28 Q N 0.374 120.364 119.800 0.317 0.000 2.492 28 Q HA 0.440 4.780 4.340 -0.000 0.000 0.238 28 Q C 0.531 176.490 176.000 -0.068 0.000 1.045 28 Q CA 0.759 56.688 55.803 0.210 0.000 0.934 28 Q CB 0.677 29.546 28.738 0.219 0.000 1.276 28 Q HN 0.487 nan 8.270 nan 0.000 0.521 29 G N 1.006 109.762 108.800 -0.073 0.000 2.483 29 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.521 29 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.521 29 G C -1.361 173.346 174.900 -0.322 0.000 1.278 29 G CA -0.566 44.392 45.100 -0.237 0.000 0.965 29 G HN 0.574 nan 8.290 nan 0.000 0.504 30 K N -0.432 119.711 120.400 -0.428 0.000 2.234 30 K HA 0.500 4.820 4.320 -0.000 0.000 0.282 30 K C -1.066 175.137 176.600 -0.662 0.000 1.039 30 K CA -0.591 55.423 56.287 -0.455 0.000 0.928 30 K CB 0.608 32.842 32.500 -0.443 0.000 1.039 30 K HN 0.453 nan 8.250 nan 0.000 0.470 31 W N 3.673 124.642 121.300 -0.552 0.000 2.739 31 W HA 0.289 4.949 4.660 -0.000 0.000 0.331 31 W C -0.985 175.223 176.519 -0.519 0.000 1.049 31 W CA -0.836 56.154 57.345 -0.592 0.000 1.234 31 W CB 1.144 30.039 29.460 -0.942 0.000 1.404 31 W HN 0.454 nan 8.180 nan 0.000 0.477 32 Y N 2.182 122.560 120.300 0.130 0.000 2.313 32 Y HA 0.334 4.884 4.550 0.000 0.000 0.332 32 Y C 0.498 176.473 175.900 0.126 0.000 1.071 32 Y CA -0.875 57.266 58.100 0.069 0.000 1.169 32 Y CB 0.794 39.289 38.460 0.058 0.000 1.192 32 Y HN -0.003 nan 8.280 nan 0.000 0.487 33 V N 5.705 125.699 119.914 0.134 0.000 2.326 33 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 33 V C 0.868 176.973 176.094 0.019 0.000 1.114 33 V CA 0.025 62.337 62.300 0.020 0.000 1.028 33 V CB 0.056 31.575 31.823 -0.506 0.000 1.170 33 V HN 0.846 nan 8.190 nan 0.000 0.494 34 V N 2.789 122.749 119.914 0.076 0.000 3.506 34 V HA 0.488 4.608 4.120 -0.000 0.000 0.263 34 V C 0.851 176.973 176.094 0.047 0.000 1.203 34 V CA 1.163 63.515 62.300 0.086 0.000 1.133 34 V CB 0.131 32.028 31.823 0.122 0.000 0.802 34 V HN 0.701 nan 8.190 nan 0.000 0.459 35 G N 0.415 109.085 108.800 -0.216 0.000 2.719 35 G HA2 0.637 4.597 3.960 -0.000 0.000 0.298 35 G HA3 0.637 4.597 3.960 -0.000 0.000 0.298 35 G C -1.783 172.846 174.900 -0.453 0.000 1.433 35 G CA -0.508 44.246 45.100 -0.576 0.000 1.034 35 G HN 0.224 nan 8.290 nan 0.000 0.517 36 L N 1.421 122.554 121.223 -0.149 0.000 2.410 36 L HA 0.828 5.168 4.340 -0.000 0.000 0.270 36 L C -0.390 176.583 176.870 0.172 0.000 0.983 36 L CA -0.924 53.967 54.840 0.085 0.000 0.822 36 L CB 2.153 44.247 42.059 0.058 0.000 1.285 36 L HN 0.762 nan 8.230 nan 0.000 0.409 37 A N 2.737 125.684 122.820 0.211 0.000 2.517 37 A HA 0.917 5.237 4.320 -0.000 0.000 0.297 37 A C -0.746 176.809 177.584 -0.049 0.000 1.050 37 A CA -0.021 52.045 52.037 0.049 0.000 0.694 37 A CB 1.976 20.934 19.000 -0.069 0.000 1.277 37 A HN 0.813 nan 8.150 nan 0.000 0.400 38 G N 0.579 109.291 108.800 -0.147 0.000 2.576 38 G HA2 0.453 4.413 3.960 -0.000 0.000 0.290 38 G HA3 0.453 4.413 3.960 -0.000 0.000 0.290 38 G C -0.003 174.650 174.900 -0.411 0.000 1.442 38 G CA 0.014 44.868 45.100 -0.409 0.000 0.792 38 G HN 1.040 nan 8.290 nan 0.000 0.491 39 N N -0.731 117.535 118.700 -0.725 0.000 2.512 39 N HA 0.114 4.854 4.740 -0.000 0.000 0.183 39 N C 1.249 176.700 175.510 -0.099 0.000 1.073 39 N CA 1.274 54.054 53.050 -0.451 0.000 0.911 39 N CB 0.247 38.529 38.487 -0.340 0.000 0.964 39 N HN 0.753 nan 8.380 nan 0.000 0.447 40 A N -0.071 122.744 122.820 -0.008 0.000 2.564 40 A HA 0.385 4.705 4.320 -0.000 0.000 0.279 40 A C -0.139 177.465 177.584 0.032 0.000 1.232 40 A CA -0.475 51.616 52.037 0.090 0.000 0.950 40 A CB 0.225 19.294 19.000 0.115 0.000 1.138 40 A HN 0.128 nan 8.150 nan 0.000 0.526 41 I N 1.375 121.987 120.570 0.070 0.000 2.362 41 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 41 I C -1.219 174.875 176.117 -0.039 0.000 0.994 41 I CA -0.599 60.709 61.300 0.013 0.000 1.158 41 I CB 1.212 39.208 38.000 -0.006 0.000 1.315 41 I HN 0.007 nan 8.210 nan 0.000 0.451 42 L N 6.301 127.460 121.223 -0.107 0.000 2.362 42 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 42 L C 0.731 177.525 176.870 -0.127 0.000 0.998 42 L CA -0.558 54.159 54.840 -0.206 0.000 0.820 42 L CB 1.151 43.103 42.059 -0.178 0.000 1.270 42 L HN 0.322 nan 8.230 nan 0.000 0.415 43 R N 3.133 123.552 120.500 -0.135 0.000 3.572 43 R HA 0.153 4.493 4.340 -0.000 0.000 0.186 43 R C -0.165 176.110 176.300 -0.042 0.000 1.727 43 R CA 0.200 56.264 56.100 -0.061 0.000 1.267 43 R CB -0.805 29.468 30.300 -0.045 0.000 1.318 43 R HN 0.824 nan 8.270 nan 0.000 0.718 44 E N 0.939 121.119 120.200 -0.034 0.000 2.392 44 E HA -0.034 4.316 4.350 -0.000 0.000 0.264 44 E C 0.097 176.694 176.600 -0.005 0.000 1.024 44 E CA -0.020 56.366 56.400 -0.024 0.000 0.903 44 E CB 0.441 30.126 29.700 -0.024 0.000 0.963 44 E HN 0.396 nan 8.360 nan 0.000 0.432 45 D N 1.036 121.433 120.400 -0.005 0.000 2.454 45 D HA 0.078 4.718 4.640 -0.000 0.000 0.219 45 D C 2.078 178.380 176.300 0.004 0.000 1.081 45 D CA 1.155 55.158 54.000 0.005 0.000 0.867 45 D CB 0.567 41.370 40.800 0.005 0.000 1.054 45 D HN 0.525 nan 8.370 nan 0.000 0.500 46 K N 0.485 120.884 120.400 -0.003 0.000 2.459 46 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 46 K C 0.435 177.033 176.600 -0.004 0.000 1.030 46 K CA 0.867 57.151 56.287 -0.004 0.000 1.026 46 K CB 0.256 32.750 32.500 -0.009 0.000 0.809 46 K HN 0.056 nan 8.250 nan 0.000 0.504 47 D N -0.260 120.138 120.400 -0.003 0.000 3.117 47 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 47 D C -2.954 173.349 176.300 0.004 0.000 1.385 47 D CA -1.223 52.775 54.000 -0.004 0.000 0.855 47 D CB 0.591 41.380 40.800 -0.017 0.000 1.498 47 D HN 0.176 nan 8.370 nan 0.000 0.584 48 P HA 0.033 nan 4.420 nan 0.000 0.265 48 P C 0.017 177.343 177.300 0.044 0.000 1.187 48 P CA -0.115 63.006 63.100 0.035 0.000 0.766 48 P CB 0.771 32.501 31.700 0.049 0.000 0.820 49 Q N 2.223 122.055 119.800 0.052 0.000 2.286 49 Q HA 0.014 4.354 4.340 -0.000 0.000 0.290 49 Q C -0.170 175.896 176.000 0.110 0.000 1.049 49 Q CA 0.520 56.366 55.803 0.073 0.000 0.923 49 Q CB 0.363 29.151 28.738 0.084 0.000 1.183 49 Q HN 0.264 nan 8.270 nan 0.000 0.383 50 K N 3.195 123.671 120.400 0.127 0.000 2.118 50 K HA 0.237 4.557 4.320 -0.000 0.000 0.264 50 K C -0.159 176.579 176.600 0.230 0.000 1.000 50 K CA -0.513 55.871 56.287 0.161 0.000 0.929 50 K CB 0.894 33.496 32.500 0.171 0.000 1.021 50 K HN 0.658 nan 8.250 nan 0.000 0.463 51 M N 3.562 123.284 119.600 0.204 0.000 2.217 51 M HA 0.141 4.621 4.480 -0.000 0.000 0.354 51 M C -1.168 175.314 176.300 0.303 0.000 1.225 51 M CA -0.013 55.411 55.300 0.207 0.000 1.137 51 M CB 0.279 32.956 32.600 0.128 0.000 1.576 51 M HN 0.583 nan 8.290 nan 0.000 0.461 52 Y N 2.853 123.273 120.300 0.200 0.000 2.662 52 Y HA 0.942 5.492 4.550 -0.000 0.000 0.335 52 Y C -1.302 174.713 175.900 0.192 0.000 1.066 52 Y CA -1.247 56.972 58.100 0.199 0.000 1.116 52 Y CB 0.797 39.409 38.460 0.253 0.000 1.308 52 Y HN 0.747 nan 8.280 nan 0.000 0.502 53 A N 0.237 123.171 122.820 0.189 0.000 2.430 53 A HA 0.863 5.183 4.320 -0.000 0.000 0.300 53 A C -1.201 176.356 177.584 -0.044 0.000 1.124 53 A CA -0.839 51.185 52.037 -0.022 0.000 0.766 53 A CB 1.522 20.451 19.000 -0.119 0.000 1.328 53 A HN 0.782 nan 8.150 nan 0.000 0.424 54 T N 1.072 115.547 114.554 -0.132 0.000 2.928 54 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 54 T C -1.092 173.518 174.700 -0.150 0.000 1.000 54 T CA -0.005 62.000 62.100 -0.158 0.000 0.989 54 T CB 0.657 69.505 68.868 -0.033 0.000 1.005 54 T HN 0.391 nan 8.240 nan 0.000 0.442 55 I N 3.348 123.792 120.570 -0.209 0.000 2.339 55 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 55 I C -0.762 175.256 176.117 -0.165 0.000 0.994 55 I CA -0.560 60.658 61.300 -0.136 0.000 1.191 55 I CB 0.765 38.680 38.000 -0.143 0.000 1.343 55 I HN 0.592 nan 8.210 nan 0.000 0.458 56 Y N 4.691 124.904 120.300 -0.145 0.000 2.328 56 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 56 Y C 0.130 176.060 175.900 0.049 0.000 1.008 56 Y CA -0.461 57.562 58.100 -0.128 0.000 1.129 56 Y CB 1.184 39.497 38.460 -0.246 0.000 1.185 56 Y HN 0.479 nan 8.280 nan 0.000 0.476 57 E N 3.855 124.226 120.200 0.286 0.000 2.241 57 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 57 E C -1.164 175.666 176.600 0.384 0.000 0.882 57 E CA -0.696 55.873 56.400 0.282 0.000 0.769 57 E CB 2.135 31.900 29.700 0.109 0.000 1.185 57 E HN 0.517 nan 8.360 nan 0.000 0.415 58 L N 3.132 124.549 121.223 0.322 0.000 2.426 58 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 58 L C 0.321 177.243 176.870 0.086 0.000 1.169 58 L CA 0.404 55.325 54.840 0.136 0.000 0.836 58 L CB 0.459 42.567 42.059 0.083 0.000 1.112 58 L HN 0.370 nan 8.230 nan 0.000 0.465 59 K N 1.865 122.295 120.400 0.050 0.000 2.185 59 K HA 0.157 4.477 4.320 -0.000 0.000 0.240 59 K C 0.863 177.481 176.600 0.030 0.000 0.983 59 K CA -0.605 55.709 56.287 0.046 0.000 0.873 59 K CB 1.514 34.045 32.500 0.053 0.000 1.118 59 K HN 0.599 nan 8.250 nan 0.000 0.441 60 E N 0.597 120.814 120.200 0.028 0.000 2.265 60 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 60 E C 0.407 177.021 176.600 0.023 0.000 0.996 60 E CA 1.256 57.669 56.400 0.023 0.000 0.832 60 E CB -0.059 29.653 29.700 0.019 0.000 0.756 60 E HN 0.532 nan 8.360 nan 0.000 0.491 61 D N 1.235 121.652 120.400 0.030 0.000 2.344 61 D HA -0.064 4.576 4.640 -0.000 0.000 0.242 61 D C 0.068 176.389 176.300 0.036 0.000 1.159 61 D CA -0.082 53.938 54.000 0.034 0.000 0.859 61 D CB 0.104 40.929 40.800 0.041 0.000 0.925 61 D HN -0.092 nan 8.370 nan 0.000 0.510 62 K N -0.977 119.437 120.400 0.023 0.000 3.274 62 K HA -0.157 4.163 4.320 -0.000 0.000 0.300 62 K C -0.151 176.452 176.600 0.005 0.000 1.230 62 K CA 0.397 56.688 56.287 0.006 0.000 0.884 62 K CB -2.480 30.033 32.500 0.022 0.000 1.242 62 K HN 0.278 nan 8.250 nan 0.000 0.467 63 S N -0.819 114.905 115.700 0.039 0.000 2.654 63 S HA 0.602 5.072 4.470 -0.000 0.000 0.283 63 S C -0.320 174.328 174.600 0.080 0.000 1.180 63 S CA -0.593 57.673 58.200 0.109 0.000 1.021 63 S CB 0.824 64.112 63.200 0.147 0.000 1.018 63 S HN 0.193 nan 8.310 nan 0.000 0.532 64 Y N 1.480 121.914 120.300 0.222 0.000 2.334 64 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 64 Y C 0.614 176.504 175.900 -0.017 0.000 1.130 64 Y CA -0.730 57.445 58.100 0.125 0.000 1.163 64 Y CB 0.985 39.523 38.460 0.129 0.000 1.207 64 Y HN 0.484 nan 8.280 nan 0.000 0.471 65 N N 2.297 121.082 118.700 0.142 0.000 2.699 65 N HA 0.226 4.966 4.740 -0.000 0.000 0.232 65 N C -1.446 173.940 175.510 -0.206 0.000 1.027 65 N CA -0.178 52.855 53.050 -0.029 0.000 0.920 65 N CB 0.959 39.445 38.487 -0.002 0.000 1.148 65 N HN 0.270 nan 8.380 nan 0.000 0.509 66 V N 1.643 121.287 119.914 -0.450 0.000 2.408 66 V HA 0.340 4.459 4.120 -0.000 0.000 0.267 66 V C 0.793 176.568 176.094 -0.531 0.000 1.047 66 V CA -0.363 61.480 62.300 -0.761 0.000 0.937 66 V CB 0.953 31.977 31.823 -1.333 0.000 0.999 66 V HN 0.524 nan 8.190 nan 0.000 0.472 67 T N 3.368 117.639 114.554 -0.472 0.000 2.848 67 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 67 T C -0.385 173.995 174.700 -0.534 0.000 0.995 67 T CA -0.351 61.496 62.100 -0.422 0.000 0.970 67 T CB 1.659 70.388 68.868 -0.231 0.000 0.976 67 T HN 0.573 nan 8.240 nan 0.000 0.441 68 S N 2.077 117.216 115.700 -0.936 0.000 2.621 68 S HA 0.843 5.313 4.470 -0.000 0.000 0.302 68 S C -0.820 173.231 174.600 -0.915 0.000 1.093 68 S CA -0.701 56.811 58.200 -1.147 0.000 1.017 68 S CB 1.618 63.534 63.200 -2.139 0.000 1.077 68 S HN 0.824 nan 8.310 nan 0.000 0.517 69 V N 2.289 121.926 119.914 -0.463 0.000 2.686 69 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 69 V C -0.942 175.196 176.094 0.073 0.000 1.065 69 V CA -0.939 61.191 62.300 -0.282 0.000 0.894 69 V CB 0.850 32.495 31.823 -0.296 0.000 1.004 69 V HN 0.809 nan 8.190 nan 0.000 0.424 70 L N 0.977 122.297 121.223 0.161 0.000 2.393 70 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 70 L C -1.008 175.987 176.870 0.210 0.000 1.002 70 L CA -0.685 54.309 54.840 0.256 0.000 0.818 70 L CB 2.307 44.512 42.059 0.244 0.000 1.369 70 L HN 0.596 nan 8.230 nan 0.000 0.412 71 F N 1.943 121.921 119.950 0.046 0.000 2.335 71 F HA 0.663 5.190 4.527 -0.000 0.000 0.365 71 F C 1.055 176.861 175.800 0.010 0.000 1.122 71 F CA -0.445 57.564 58.000 0.016 0.000 1.151 71 F CB 0.941 39.959 39.000 0.030 0.000 1.282 71 F HN 0.914 nan 8.300 nan 0.000 0.513 72 R N 3.727 124.157 120.500 -0.117 0.000 2.005 72 R HA 0.378 4.718 4.340 -0.000 0.000 0.213 72 R C 0.724 176.793 176.300 -0.385 0.000 1.308 72 R CA 1.069 57.035 56.100 -0.222 0.000 1.022 72 R CB -0.932 29.295 30.300 -0.122 0.000 0.883 72 R HN 0.461 nan 8.270 nan 0.000 0.470 73 K N 1.292 121.512 120.400 -0.300 0.000 2.762 73 K HA 0.488 4.808 4.320 -0.000 0.000 0.180 73 K C -0.063 176.412 176.600 -0.208 0.000 1.067 73 K CA -0.029 56.092 56.287 -0.275 0.000 0.973 73 K CB -0.494 31.917 32.500 -0.149 0.000 1.290 73 K HN 0.549 nan 8.250 nan 0.000 0.604 74 K N 0.490 120.684 120.400 -0.343 0.000 3.203 74 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 74 K C -0.736 176.004 176.600 0.234 0.000 1.132 74 K CA 1.098 57.417 56.287 0.055 0.000 0.794 74 K CB -1.283 31.243 32.500 0.044 0.000 1.270 74 K HN 0.751 nan 8.250 nan 0.000 0.491 75 K N -1.226 119.397 120.400 0.372 0.000 2.931 75 K HA 0.266 4.586 4.320 -0.000 0.000 0.292 75 K C -1.449 175.351 176.600 0.335 0.000 1.077 75 K CA -0.795 55.671 56.287 0.297 0.000 0.829 75 K CB 1.230 33.813 32.500 0.138 0.000 1.488 75 K HN 0.188 nan 8.250 nan 0.000 0.358 76 c N 1.698 120.404 118.600 0.176 0.000 2.281 76 c HA 0.495 5.065 4.570 -0.000 0.000 0.325 76 c C -0.981 173.075 174.090 -0.057 0.000 1.282 76 c CA -0.893 55.446 56.329 0.016 0.000 1.640 76 c CB 0.045 42.489 42.510 -0.110 0.000 2.288 76 c HN 0.499 nan 8.230 nan 0.000 0.507 77 D N 1.767 122.129 120.400 -0.064 0.000 2.233 77 D HA 0.388 5.028 4.640 -0.000 0.000 0.240 77 D C -0.841 175.466 176.300 0.012 0.000 1.074 77 D CA 0.037 54.065 54.000 0.047 0.000 0.838 77 D CB 0.824 41.676 40.800 0.087 0.000 1.124 77 D HN 0.479 nan 8.370 nan 0.000 0.475 78 Y N 1.316 121.745 120.300 0.215 0.000 2.335 78 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 78 Y C -0.349 175.695 175.900 0.239 0.000 0.977 78 Y CA -1.143 57.039 58.100 0.136 0.000 1.114 78 Y CB 1.145 39.621 38.460 0.027 0.000 1.182 78 Y HN 0.381 nan 8.280 nan 0.000 0.463 79 W N 4.296 125.660 121.300 0.106 0.000 2.683 79 W HA 0.831 5.491 4.660 -0.000 0.000 0.329 79 W C -2.125 174.416 176.519 0.037 0.000 1.037 79 W CA -1.320 56.059 57.345 0.057 0.000 1.232 79 W CB 0.432 29.902 29.460 0.017 0.000 1.390 79 W HN 0.211 nan 8.180 nan 0.000 0.465 80 I N 4.091 124.717 120.570 0.094 0.000 2.612 80 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 80 I C 0.254 176.402 176.117 0.053 0.000 1.011 80 I CA -0.798 60.494 61.300 -0.014 0.000 1.326 80 I CB 1.264 39.267 38.000 0.005 0.000 1.427 80 I HN 0.657 nan 8.210 nan 0.000 0.537 81 R N 1.167 121.630 120.500 -0.062 0.000 2.634 81 R HA 0.570 4.910 4.340 -0.000 0.000 0.263 81 R C -1.701 174.524 176.300 -0.125 0.000 1.060 81 R CA -0.463 55.614 56.100 -0.038 0.000 0.898 81 R CB 1.828 32.067 30.300 -0.102 0.000 1.253 81 R HN 0.671 nan 8.270 nan 0.000 0.461 82 T N 3.805 118.378 114.554 0.030 0.000 2.791 82 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 82 T C -0.780 174.112 174.700 0.319 0.000 0.999 82 T CA -0.282 61.876 62.100 0.096 0.000 0.952 82 T CB 0.237 69.183 68.868 0.130 0.000 0.938 82 T HN 0.240 nan 8.240 nan 0.000 0.444 83 F N 2.130 122.169 119.950 0.149 0.000 2.399 83 F HA 0.573 5.100 4.527 -0.000 0.000 0.334 83 F C 0.247 176.252 175.800 0.341 0.000 1.097 83 F CA -1.155 56.985 58.000 0.233 0.000 1.076 83 F CB 1.440 40.524 39.000 0.140 0.000 1.162 83 F HN 0.128 nan 8.300 nan 0.000 0.495 84 V N 3.771 124.012 119.914 0.545 0.000 2.495 84 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 84 V C -2.327 173.987 176.094 0.366 0.000 1.031 84 V CA -2.464 60.065 62.300 0.382 0.000 0.871 84 V CB 1.706 33.664 31.823 0.225 0.000 0.988 84 V HN 0.520 nan 8.190 nan 0.000 0.432 85 P HA 0.122 nan 4.420 nan 0.000 0.262 85 P C 0.435 177.655 177.300 -0.134 0.000 1.182 85 P CA 0.647 63.686 63.100 -0.101 0.000 0.761 85 P CB 0.535 32.204 31.700 -0.052 0.000 0.795 86 G N 1.462 110.085 108.800 -0.295 0.000 2.531 86 G HA2 0.133 4.093 3.960 -0.000 0.000 0.253 86 G HA3 0.133 4.093 3.960 -0.000 0.000 0.253 86 G C 1.268 176.083 174.900 -0.142 0.000 1.439 86 G CA -0.109 44.889 45.100 -0.170 0.000 1.056 86 G HN 0.629 nan 8.290 nan 0.000 0.555 87 C N -1.602 117.633 119.300 -0.108 0.000 2.432 87 C HA 0.202 4.662 4.460 -0.000 0.000 0.280 87 C C 0.912 175.848 174.990 -0.089 0.000 1.353 87 C CA 0.298 59.268 59.018 -0.079 0.000 1.766 87 C CB -1.641 26.064 27.740 -0.058 0.000 1.924 87 C HN 0.629 nan 8.230 nan 0.000 0.509 88 Q N 0.322 120.045 119.800 -0.128 0.000 2.372 88 Q HA 0.582 4.922 4.340 -0.000 0.000 0.273 88 Q C -3.192 172.705 176.000 -0.172 0.000 1.078 88 Q CA -2.381 53.354 55.803 -0.114 0.000 0.806 88 Q CB 1.149 29.831 28.738 -0.093 0.000 1.332 88 Q HN -0.006 nan 8.270 nan 0.000 0.435 89 P HA -0.003 nan 4.420 nan 0.000 0.258 89 P C 0.609 177.791 177.300 -0.197 0.000 1.172 89 P CA 1.769 64.827 63.100 -0.069 0.000 0.762 89 P CB 0.363 32.128 31.700 0.108 0.000 0.764 90 G N 2.158 110.614 108.800 -0.573 0.000 2.278 90 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 90 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 90 G C 0.076 174.583 174.900 -0.655 0.000 1.000 90 G CA -0.453 44.147 45.100 -0.834 0.000 0.635 90 G HN 0.520 nan 8.290 nan 0.000 0.495 91 E N -0.373 119.426 120.200 -0.668 0.000 2.283 91 E HA 0.696 5.046 4.350 -0.000 0.000 0.271 91 E C -1.052 175.074 176.600 -0.790 0.000 1.031 91 E CA -0.374 55.744 56.400 -0.469 0.000 0.868 91 E CB 1.029 30.562 29.700 -0.279 0.000 1.094 91 E HN 0.173 nan 8.360 nan 0.000 0.401 92 F N -0.405 119.469 119.950 -0.127 0.000 2.619 92 F HA 0.253 4.780 4.527 -0.000 0.000 0.308 92 F C 0.312 176.080 175.800 -0.054 0.000 1.097 92 F CA -0.738 57.221 58.000 -0.067 0.000 0.953 92 F CB 1.970 40.923 39.000 -0.078 0.000 1.287 92 F HN 0.295 nan 8.300 nan 0.000 0.446 93 T N -0.599 114.082 114.554 0.213 0.000 2.905 93 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 93 T C -1.284 173.535 174.700 0.198 0.000 1.031 93 T CA -0.877 61.334 62.100 0.185 0.000 1.002 93 T CB 1.813 70.761 68.868 0.133 0.000 1.200 93 T HN 0.461 nan 8.240 nan 0.000 0.560 94 L N 1.688 122.991 121.223 0.135 0.000 2.276 94 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 94 L C 0.612 177.527 176.870 0.076 0.000 1.061 94 L CA -0.028 54.808 54.840 -0.007 0.000 0.807 94 L CB 0.347 42.212 42.059 -0.324 0.000 1.177 94 L HN 0.991 nan 8.230 nan 0.000 0.429 95 G N 3.261 112.142 108.800 0.135 0.000 2.380 95 G HA2 0.160 4.120 3.960 -0.000 0.000 0.262 95 G HA3 0.160 4.120 3.960 -0.000 0.000 0.262 95 G C 0.436 175.444 174.900 0.181 0.000 1.243 95 G CA 0.132 45.324 45.100 0.153 0.000 0.865 95 G HN 1.015 nan 8.290 nan 0.000 0.513 96 N N 0.650 119.448 118.700 0.164 0.000 2.782 96 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 96 N C 0.761 176.432 175.510 0.268 0.000 1.101 96 N CA -0.000 53.159 53.050 0.182 0.000 0.764 96 N CB -0.770 37.813 38.487 0.160 0.000 1.122 96 N HN 0.599 nan 8.380 nan 0.000 0.561 97 I N 0.091 120.801 120.570 0.233 0.000 3.279 97 I HA -0.143 4.027 4.170 -0.000 0.000 0.294 97 I C 1.637 177.895 176.117 0.234 0.000 1.263 97 I CA 2.535 63.987 61.300 0.254 0.000 1.389 97 I CB 0.249 38.321 38.000 0.120 0.000 1.329 97 I HN 0.545 nan 8.210 nan 0.000 0.594 98 K N 2.025 122.559 120.400 0.224 0.000 3.612 98 K HA -0.194 4.126 4.320 -0.000 0.000 0.260 98 K C 0.926 177.582 176.600 0.093 0.000 1.072 98 K CA 1.284 57.650 56.287 0.132 0.000 1.056 98 K CB -2.907 29.651 32.500 0.097 0.000 1.294 98 K HN 1.011 nan 8.250 nan 0.000 0.532 99 S N -1.114 114.642 115.700 0.092 0.000 2.554 99 S HA 0.531 5.001 4.470 -0.000 0.000 0.226 99 S C 0.144 174.576 174.600 -0.281 0.000 0.980 99 S CA 0.120 58.264 58.200 -0.095 0.000 0.939 99 S CB -0.293 62.820 63.200 -0.145 0.000 0.832 99 S HN 0.803 nan 8.310 nan 0.000 0.486 100 Y N 1.882 122.199 120.300 0.028 0.000 2.526 100 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 100 Y C -2.888 173.032 175.900 0.034 0.000 0.995 100 Y CA -2.627 55.490 58.100 0.028 0.000 1.304 100 Y CB 0.956 39.436 38.460 0.033 0.000 1.096 100 Y HN 0.102 nan 8.280 nan 0.000 0.499 101 P HA 0.127 nan 4.420 nan 0.000 0.261 101 P C 0.831 178.190 177.300 0.099 0.000 1.203 101 P CA 1.222 64.374 63.100 0.086 0.000 0.767 101 P CB 0.431 32.159 31.700 0.046 0.000 0.785 102 G N 2.193 111.050 108.800 0.096 0.000 2.144 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 102 G C -0.428 174.540 174.900 0.113 0.000 0.988 102 G CA -0.633 44.523 45.100 0.093 0.000 0.659 102 G HN 0.514 nan 8.290 nan 0.000 0.522 103 L N 2.256 123.558 121.223 0.131 0.000 2.280 103 L HA 0.738 5.078 4.340 -0.000 0.000 0.287 103 L C 1.434 178.376 176.870 0.119 0.000 1.023 103 L CA 0.700 55.621 54.840 0.135 0.000 0.819 103 L CB 1.499 43.647 42.059 0.149 0.000 1.212 103 L HN 0.341 nan 8.230 nan 0.000 0.420 104 T N -1.470 113.149 114.554 0.108 0.000 2.975 104 T HA 0.353 4.703 4.350 -0.000 0.000 0.257 104 T C 0.641 175.397 174.700 0.094 0.000 1.003 104 T CA -0.126 62.028 62.100 0.091 0.000 0.932 104 T CB 0.209 69.119 68.868 0.071 0.000 1.087 104 T HN 0.383 nan 8.240 nan 0.000 0.512 105 S N 0.163 115.933 115.700 0.115 0.000 2.541 105 S HA 0.723 5.193 4.470 -0.000 0.000 0.271 105 S C -2.292 172.420 174.600 0.187 0.000 1.133 105 S CA -0.700 57.571 58.200 0.119 0.000 0.876 105 S CB 2.176 65.424 63.200 0.080 0.000 1.105 105 S HN 0.409 nan 8.310 nan 0.000 0.470 106 Y N 2.004 122.321 120.300 0.029 0.000 2.337 106 Y HA 0.552 5.102 4.550 0.000 0.000 0.318 106 Y C -2.151 173.753 175.900 0.006 0.000 1.258 106 Y CA -0.770 57.340 58.100 0.018 0.000 1.132 106 Y CB 0.713 39.167 38.460 -0.010 0.000 1.307 106 Y HN 0.736 nan 8.280 nan 0.000 0.428 107 L N 6.116 127.217 121.223 -0.204 0.000 2.466 107 L HA 0.975 5.315 4.340 -0.000 0.000 0.258 107 L C -2.038 174.706 176.870 -0.209 0.000 0.973 107 L CA -0.669 54.129 54.840 -0.070 0.000 0.826 107 L CB 2.383 44.431 42.059 -0.017 0.000 1.372 107 L HN 0.355 nan 8.230 nan 0.000 0.409 108 V N 3.051 122.875 119.914 -0.150 0.000 2.656 108 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 108 V C -0.764 175.242 176.094 -0.147 0.000 1.051 108 V CA -0.587 61.520 62.300 -0.321 0.000 0.893 108 V CB 1.835 33.371 31.823 -0.478 0.000 0.999 108 V HN 0.790 nan 8.190 nan 0.000 0.426 109 R N 2.805 123.195 120.500 -0.183 0.000 2.507 109 R HA 0.567 4.907 4.340 -0.000 0.000 0.298 109 R C -1.459 174.745 176.300 -0.160 0.000 1.087 109 R CA -0.340 55.703 56.100 -0.096 0.000 0.917 109 R CB 1.685 32.012 30.300 0.046 0.000 1.173 109 R HN 0.555 nan 8.270 nan 0.000 0.472 110 V N 6.386 126.150 119.914 -0.249 0.000 2.403 110 V HA -0.020 4.100 4.120 -0.000 0.000 0.265 110 V C 1.356 177.352 176.094 -0.163 0.000 1.034 110 V CA 0.139 62.275 62.300 -0.273 0.000 1.036 110 V CB 0.754 32.288 31.823 -0.482 0.000 1.032 110 V HN 0.709 nan 8.190 nan 0.000 0.478 111 V N 3.979 123.819 119.914 -0.123 0.000 2.244 111 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 111 V C 0.990 177.008 176.094 -0.128 0.000 1.042 111 V CA 1.779 63.994 62.300 -0.143 0.000 1.006 111 V CB -0.186 31.494 31.823 -0.239 0.000 0.641 111 V HN 0.969 nan 8.190 nan 0.000 0.446 112 S N -2.020 113.618 115.700 -0.103 0.000 2.537 112 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 112 S C -0.787 173.805 174.600 -0.014 0.000 1.148 112 S CA -0.225 57.946 58.200 -0.047 0.000 0.868 112 S CB 2.477 65.647 63.200 -0.052 0.000 1.115 112 S HN 0.334 nan 8.310 nan 0.000 0.461 113 T N 0.786 115.307 114.554 -0.055 0.000 2.886 113 T HA 0.480 4.830 4.350 -0.000 0.000 0.330 113 T C -0.950 173.560 174.700 -0.317 0.000 1.488 113 T CA -0.375 61.626 62.100 -0.165 0.000 1.054 113 T CB 1.191 69.937 68.868 -0.203 0.000 1.348 113 T HN 0.880 nan 8.240 nan 0.000 0.489 114 N N 1.784 120.288 118.700 -0.327 0.000 2.187 114 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 114 N C 0.564 176.135 175.510 0.101 0.000 1.152 114 N CA -0.012 52.958 53.050 -0.134 0.000 0.872 114 N CB -0.567 37.805 38.487 -0.193 0.000 1.025 114 N HN 0.797 nan 8.380 nan 0.000 0.514 115 Y N -0.370 120.030 120.300 0.166 0.000 4.776 115 Y HA -0.394 4.156 4.550 -0.000 0.000 0.268 115 Y C 1.164 177.070 175.900 0.011 0.000 0.987 115 Y CA 1.591 59.813 58.100 0.204 0.000 1.944 115 Y CB -2.136 36.384 38.460 0.100 0.000 1.281 115 Y HN 0.518 nan 8.280 nan 0.000 0.480 116 N N -1.713 117.046 118.700 0.099 0.000 2.445 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.204 116 N C 1.288 176.763 175.510 -0.059 0.000 1.098 116 N CA 0.979 54.009 53.050 -0.033 0.000 0.859 116 N CB -0.215 38.274 38.487 0.003 0.000 1.249 116 N HN 0.546 nan 8.380 nan 0.000 0.462 117 Q N -0.784 119.014 119.800 -0.003 0.000 2.377 117 Q HA 0.192 4.532 4.340 -0.000 0.000 0.193 117 Q C -0.308 175.859 176.000 0.278 0.000 0.986 117 Q CA 0.650 56.498 55.803 0.074 0.000 0.851 117 Q CB 0.290 29.070 28.738 0.070 0.000 0.986 117 Q HN 0.670 nan 8.270 nan 0.000 0.559 118 H N -2.330 116.956 119.070 0.359 0.000 2.931 118 H HA 0.865 5.421 4.556 -0.000 0.000 0.331 118 H C -1.523 173.894 175.328 0.149 0.000 1.273 118 H CA -0.981 55.281 56.048 0.357 0.000 1.171 118 H CB 1.733 31.599 29.762 0.173 0.000 1.898 118 H HN 0.198 nan 8.280 nan 0.000 0.562 119 A N 0.583 123.462 122.820 0.098 0.000 2.599 119 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 119 A C -1.547 175.980 177.584 -0.094 0.000 1.055 119 A CA -0.773 51.200 52.037 -0.106 0.000 0.683 119 A CB 1.437 20.116 19.000 -0.535 0.000 1.278 119 A HN 0.705 nan 8.150 nan 0.000 0.412 120 M N 2.013 121.565 119.600 -0.080 0.000 2.259 120 M HA 0.577 5.057 4.480 -0.000 0.000 0.304 120 M C -1.686 174.550 176.300 -0.107 0.000 1.019 120 M CA -0.606 54.642 55.300 -0.088 0.000 0.922 120 M CB 1.929 34.505 32.600 -0.039 0.000 1.600 120 M HN 0.528 nan 8.290 nan 0.000 0.433 121 V N 4.370 124.206 119.914 -0.130 0.000 2.656 121 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 121 V C -1.156 174.920 176.094 -0.030 0.000 1.051 121 V CA -0.753 61.444 62.300 -0.172 0.000 0.893 121 V CB 2.027 33.659 31.823 -0.318 0.000 0.999 121 V HN 0.729 nan 8.190 nan 0.000 0.426 122 F N 5.240 125.060 119.950 -0.218 0.000 2.415 122 F HA 0.792 5.319 4.527 -0.000 0.000 0.348 122 F C -1.060 174.577 175.800 -0.272 0.000 1.119 122 F CA -0.639 57.338 58.000 -0.039 0.000 1.069 122 F CB 0.873 39.913 39.000 0.066 0.000 1.124 122 F HN 0.355 nan 8.300 nan 0.000 0.472 123 F N 4.762 124.331 119.950 -0.635 0.000 2.546 123 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 123 F C -0.488 174.810 175.800 -0.837 0.000 1.076 123 F CA -0.968 56.682 58.000 -0.583 0.000 0.928 123 F CB 2.170 40.968 39.000 -0.337 0.000 1.189 123 F HN 0.361 nan 8.300 nan 0.000 0.465 124 K N 2.699 122.837 120.400 -0.437 0.000 2.565 124 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 124 K C -1.799 174.667 176.600 -0.224 0.000 0.956 124 K CA -0.814 55.312 56.287 -0.267 0.000 0.809 124 K CB 1.736 34.168 32.500 -0.113 0.000 1.267 124 K HN 0.690 nan 8.250 nan 0.000 0.438 125 K N 0.042 120.390 120.400 -0.087 0.000 2.522 125 K HA 0.592 4.912 4.320 -0.000 0.000 0.275 125 K C -1.560 175.108 176.600 0.114 0.000 1.006 125 K CA -0.924 55.354 56.287 -0.015 0.000 0.890 125 K CB 1.903 34.383 32.500 -0.033 0.000 1.475 125 K HN 0.103 nan 8.250 nan 0.000 0.441 126 V N 1.003 120.992 119.914 0.126 0.000 2.409 126 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 126 V C -1.088 175.101 176.094 0.158 0.000 1.017 126 V CA -0.572 61.803 62.300 0.125 0.000 0.841 126 V CB 1.186 33.051 31.823 0.070 0.000 1.003 126 V HN 0.801 nan 8.190 nan 0.000 0.426 127 S N 4.069 119.905 115.700 0.226 0.000 2.502 127 S HA 0.507 4.977 4.470 -0.000 0.000 0.304 127 S C 0.277 174.989 174.600 0.187 0.000 1.097 127 S CA -0.412 57.910 58.200 0.202 0.000 1.045 127 S CB 1.243 64.567 63.200 0.205 0.000 1.019 127 S HN 0.771 nan 8.310 nan 0.000 0.481 128 Q N 2.635 122.508 119.800 0.122 0.000 2.439 128 Q HA -0.284 4.056 4.340 -0.000 0.000 0.247 128 Q C 0.260 176.297 176.000 0.062 0.000 0.899 128 Q CA 1.632 57.489 55.803 0.090 0.000 1.201 128 Q CB -2.730 26.069 28.738 0.102 0.000 1.608 128 Q HN 1.036 nan 8.270 nan 0.000 0.563 129 N N -1.700 117.034 118.700 0.056 0.000 2.994 129 N HA -0.175 4.565 4.740 -0.000 0.000 0.221 129 N C -0.554 174.943 175.510 -0.022 0.000 0.900 129 N CA 1.170 54.233 53.050 0.021 0.000 1.008 129 N CB -0.544 37.951 38.487 0.013 0.000 1.053 129 N HN 0.394 nan 8.380 nan 0.000 0.580 130 R N 1.602 122.075 120.500 -0.044 0.000 2.308 130 R HA 0.276 4.616 4.340 -0.000 0.000 0.305 130 R C -0.180 175.923 176.300 -0.328 0.000 1.053 130 R CA -0.305 55.660 56.100 -0.225 0.000 0.957 130 R CB 1.082 31.188 30.300 -0.323 0.000 1.022 130 R HN 0.218 nan 8.270 nan 0.000 0.461 131 E N 2.901 122.912 120.200 -0.315 0.000 2.194 131 E HA 0.137 4.487 4.350 -0.000 0.000 0.284 131 E C -1.215 175.204 176.600 -0.302 0.000 1.035 131 E CA -0.288 55.996 56.400 -0.194 0.000 0.836 131 E CB 0.602 30.258 29.700 -0.073 0.000 1.070 131 E HN 0.379 nan 8.360 nan 0.000 0.401 132 Y N 3.815 124.142 120.300 0.044 0.000 2.429 132 Y HA 0.461 5.011 4.550 -0.000 0.000 0.342 132 Y C -0.357 175.580 175.900 0.061 0.000 1.004 132 Y CA -0.991 57.122 58.100 0.021 0.000 1.075 132 Y CB 1.285 39.718 38.460 -0.045 0.000 1.214 132 Y HN 0.432 nan 8.280 nan 0.000 0.455 133 F N 0.828 120.795 119.950 0.029 0.000 2.613 133 F HA 0.871 5.398 4.527 -0.000 0.000 0.310 133 F C -1.470 174.268 175.800 -0.103 0.000 1.085 133 F CA -1.249 56.662 58.000 -0.148 0.000 0.945 133 F CB 1.985 40.913 39.000 -0.120 0.000 1.298 133 F HN 0.470 nan 8.300 nan 0.000 0.455 134 K N 2.095 122.404 120.400 -0.152 0.000 2.578 134 K HA 0.820 5.140 4.320 -0.000 0.000 0.287 134 K C -2.262 174.422 176.600 0.140 0.000 1.010 134 K CA -1.010 55.215 56.287 -0.102 0.000 0.889 134 K CB 2.517 34.959 32.500 -0.096 0.000 1.514 134 K HN 0.813 nan 8.250 nan 0.000 0.424 135 I N 1.184 121.898 120.570 0.240 0.000 2.571 135 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 135 I C -0.848 175.502 176.117 0.388 0.000 1.115 135 I CA -0.693 60.854 61.300 0.413 0.000 1.045 135 I CB 2.433 40.752 38.000 0.531 0.000 1.238 135 I HN 0.797 nan 8.210 nan 0.000 0.424 136 T N 4.019 118.711 114.554 0.231 0.000 2.824 136 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 136 T C -0.581 173.920 174.700 -0.333 0.000 0.995 136 T CA -0.754 61.297 62.100 -0.081 0.000 1.009 136 T CB 1.925 70.667 68.868 -0.209 0.000 0.955 136 T HN 0.501 nan 8.240 nan 0.000 0.452 137 L N 4.001 124.891 121.223 -0.555 0.000 2.262 137 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 137 L C -1.231 175.508 176.870 -0.218 0.000 1.035 137 L CA -0.963 53.553 54.840 -0.540 0.000 0.820 137 L CB 0.323 41.794 42.059 -0.979 0.000 1.204 137 L HN 0.730 nan 8.230 nan 0.000 0.424 138 Y N 2.699 122.921 120.300 -0.130 0.000 2.310 138 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 138 Y C 0.836 176.853 175.900 0.194 0.000 1.151 138 Y CA -1.139 56.926 58.100 -0.059 0.000 1.195 138 Y CB 1.934 40.094 38.460 -0.500 0.000 1.210 138 Y HN 0.537 nan 8.280 nan 0.000 0.483 139 G N 1.973 111.127 108.800 0.591 0.000 2.617 139 G HA2 0.443 4.403 3.960 -0.000 0.000 0.306 139 G HA3 0.443 4.403 3.960 -0.000 0.000 0.306 139 G C 0.160 175.381 174.900 0.535 0.000 1.360 139 G CA -0.754 44.662 45.100 0.527 0.000 0.983 139 G HN 0.542 nan 8.290 nan 0.000 0.496 140 R N -0.018 120.663 120.500 0.301 0.000 2.148 140 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 140 R C 1.706 178.153 176.300 0.246 0.000 1.088 140 R CA 1.484 57.561 56.100 -0.038 0.000 0.985 140 R CB -0.056 30.109 30.300 -0.224 0.000 0.880 140 R HN 0.688 nan 8.270 nan 0.000 0.451 141 T N -3.357 111.360 114.554 0.273 0.000 2.940 141 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 141 T C 0.440 175.097 174.700 -0.071 0.000 1.045 141 T CA -0.938 61.244 62.100 0.137 0.000 1.018 141 T CB 1.698 70.582 68.868 0.027 0.000 1.151 141 T HN -0.078 nan 8.240 nan 0.000 0.529 142 K N -0.017 120.075 120.400 -0.513 0.000 2.555 142 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 142 K C 0.242 176.746 176.600 -0.159 0.000 1.032 142 K CA 0.631 56.613 56.287 -0.508 0.000 1.004 142 K CB 0.030 32.179 32.500 -0.585 0.000 0.804 142 K HN 0.605 nan 8.250 nan 0.000 0.496 143 E N -0.451 119.708 120.200 -0.068 0.000 2.412 143 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 143 E C -1.593 175.023 176.600 0.028 0.000 0.984 143 E CA -0.536 55.855 56.400 -0.014 0.000 0.788 143 E CB 1.704 31.383 29.700 -0.036 0.000 1.277 143 E HN -0.104 nan 8.360 nan 0.000 0.455 144 L N -0.241 121.000 121.223 0.029 0.000 2.502 144 L HA 0.536 4.876 4.340 -0.000 0.000 0.253 144 L C -0.240 176.639 176.870 0.015 0.000 1.070 144 L CA -1.198 53.669 54.840 0.045 0.000 0.871 144 L CB 1.807 43.914 42.059 0.080 0.000 1.487 144 L HN 0.681 nan 8.230 nan 0.000 0.408 145 T N -2.746 111.822 114.554 0.022 0.000 2.855 145 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 145 T C 0.934 175.628 174.700 -0.010 0.000 1.077 145 T CA -0.020 62.084 62.100 0.006 0.000 1.095 145 T CB 0.869 69.746 68.868 0.016 0.000 0.987 145 T HN 0.535 nan 8.240 nan 0.000 0.546 146 S N 0.329 116.019 115.700 -0.017 0.000 2.402 146 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 146 S C 1.867 176.466 174.600 -0.000 0.000 1.021 146 S CA 1.012 59.196 58.200 -0.026 0.000 0.974 146 S CB -0.457 62.727 63.200 -0.027 0.000 0.800 146 S HN 0.909 nan 8.310 nan 0.000 0.484 147 E N 1.142 121.344 120.200 0.004 0.000 2.058 147 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 147 E C 1.941 178.548 176.600 0.011 0.000 0.997 147 E CA 1.017 57.423 56.400 0.010 0.000 0.801 147 E CB -0.157 29.547 29.700 0.006 0.000 0.746 147 E HN 0.419 nan 8.360 nan 0.000 0.450 148 L N 0.455 121.672 121.223 -0.011 0.000 2.093 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 148 L C 2.557 179.477 176.870 0.084 0.000 1.085 148 L CA 1.148 55.967 54.840 -0.036 0.000 0.755 148 L CB -0.134 41.864 42.059 -0.102 0.000 0.904 148 L HN 0.059 nan 8.230 nan 0.000 0.435 149 K N -0.411 120.052 120.400 0.106 0.000 2.155 149 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 149 K C 1.809 178.591 176.600 0.304 0.000 1.052 149 K CA 0.995 57.424 56.287 0.236 0.000 0.948 149 K CB 0.033 32.541 32.500 0.012 0.000 0.728 149 K HN 0.373 nan 8.250 nan 0.000 0.448 150 E N 0.721 121.017 120.200 0.161 0.000 2.230 150 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 150 E C 1.686 178.378 176.600 0.155 0.000 0.987 150 E CA 0.389 56.879 56.400 0.148 0.000 0.841 150 E CB 0.059 29.806 29.700 0.078 0.000 0.783 150 E HN 0.259 nan 8.360 nan 0.000 0.481 151 N N 0.060 118.847 118.700 0.145 0.000 2.120 151 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 151 N C 1.584 177.223 175.510 0.215 0.000 1.024 151 N CA 0.893 54.021 53.050 0.130 0.000 0.852 151 N CB -0.054 38.474 38.487 0.069 0.000 1.003 151 N HN 0.109 nan 8.380 nan 0.000 0.424 152 F N 0.827 120.856 119.950 0.131 0.000 2.134 152 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 152 F C 1.809 177.740 175.800 0.219 0.000 1.097 152 F CA 1.124 59.236 58.000 0.186 0.000 1.264 152 F CB -0.085 39.030 39.000 0.193 0.000 1.001 152 F HN 0.041 nan 8.300 nan 0.000 0.479 153 I N 0.227 120.845 120.570 0.079 0.000 2.226 153 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 153 I C 2.660 178.756 176.117 -0.035 0.000 1.100 153 I CA 1.312 62.590 61.300 -0.037 0.000 1.374 153 I CB -0.532 37.563 38.000 0.159 0.000 1.057 153 I HN 0.125 nan 8.210 nan 0.000 0.413 154 R N 0.434 120.966 120.500 0.053 0.000 2.073 154 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 154 R C 2.420 178.766 176.300 0.077 0.000 1.134 154 R CA 1.864 58.002 56.100 0.063 0.000 0.952 154 R CB -0.345 30.009 30.300 0.090 0.000 0.850 154 R HN 0.222 nan 8.270 nan 0.000 0.433 155 F N 1.069 120.985 119.950 -0.055 0.000 2.113 155 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 155 F C 2.277 178.030 175.800 -0.078 0.000 1.103 155 F CA 1.716 59.686 58.000 -0.050 0.000 1.248 155 F CB -0.525 38.469 39.000 -0.009 0.000 0.999 155 F HN -0.051 nan 8.300 nan 0.000 0.475 156 S N 0.486 116.055 115.700 -0.219 0.000 2.365 156 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 156 S C 1.989 176.461 174.600 -0.213 0.000 1.039 156 S CA 1.795 59.811 58.200 -0.306 0.000 1.033 156 S CB -0.407 62.530 63.200 -0.438 0.000 0.887 156 S HN 0.389 nan 8.310 nan 0.000 0.447 157 K N 1.216 121.526 120.400 -0.150 0.000 2.057 157 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 157 K C 2.547 179.080 176.600 -0.111 0.000 1.049 157 K CA 1.502 57.734 56.287 -0.092 0.000 0.931 157 K CB -0.349 32.122 32.500 -0.049 0.000 0.714 157 K HN 0.507 nan 8.250 nan 0.000 0.440 158 S N 1.053 116.667 115.700 -0.144 0.000 2.440 158 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 158 S C 1.658 176.126 174.600 -0.220 0.000 1.010 158 S CA 0.915 59.025 58.200 -0.150 0.000 0.972 158 S CB -0.351 62.779 63.200 -0.117 0.000 0.774 158 S HN 0.237 nan 8.310 nan 0.000 0.501 159 L N 0.598 121.649 121.223 -0.286 0.000 2.592 159 L HA 0.360 4.700 4.340 -0.000 0.000 0.227 159 L C 1.786 178.584 176.870 -0.121 0.000 1.127 159 L CA 0.339 55.015 54.840 -0.272 0.000 0.884 159 L CB -0.460 41.416 42.059 -0.305 0.000 1.065 159 L HN 0.609 nan 8.230 nan 0.000 0.457 160 G N 0.402 109.158 108.800 -0.074 0.000 2.176 160 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 160 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 160 G C 0.109 175.019 174.900 0.016 0.000 0.986 160 G CA -0.463 44.623 45.100 -0.022 0.000 0.643 160 G HN 0.182 nan 8.290 nan 0.000 0.522 161 L N 2.735 123.971 121.223 0.020 0.000 2.276 161 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 161 L C -1.485 175.386 176.870 0.002 0.000 1.061 161 L CA -1.980 52.857 54.840 -0.005 0.000 0.807 161 L CB 1.242 43.290 42.059 -0.017 0.000 1.177 161 L HN 0.008 nan 8.230 nan 0.000 0.429 162 P HA 0.090 nan 4.420 nan 0.000 0.278 162 P C 0.218 177.564 177.300 0.076 0.000 1.238 162 P CA -0.433 62.707 63.100 0.066 0.000 0.794 162 P CB 1.306 33.068 31.700 0.104 0.000 0.955 163 E N 1.732 121.962 120.200 0.050 0.000 2.164 163 E HA -0.300 4.050 4.350 -0.000 0.000 0.206 163 E C 1.608 178.235 176.600 0.046 0.000 1.032 163 E CA 1.551 57.981 56.400 0.051 0.000 0.832 163 E CB -0.575 29.159 29.700 0.055 0.000 0.742 163 E HN 0.616 nan 8.360 nan 0.000 0.460 164 N N -0.007 118.715 118.700 0.038 0.000 2.192 164 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 164 N C 1.131 176.559 175.510 -0.137 0.000 1.013 164 N CA 0.798 53.830 53.050 -0.030 0.000 0.863 164 N CB -0.026 38.451 38.487 -0.018 0.000 0.990 164 N HN 0.287 nan 8.380 nan 0.000 0.430 165 H N -0.477 118.574 119.070 -0.032 0.000 2.537 165 H HA 0.260 4.816 4.556 -0.000 0.000 0.295 165 H C -0.330 174.951 175.328 -0.079 0.000 1.054 165 H CA 0.101 56.114 56.048 -0.059 0.000 1.156 165 H CB 0.445 30.160 29.762 -0.079 0.000 1.468 165 H HN 0.197 nan 8.280 nan 0.000 0.551 166 I N 1.292 121.858 120.570 -0.007 0.000 2.466 166 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 166 I C -0.363 175.698 176.117 -0.094 0.000 1.026 166 I CA -0.931 60.328 61.300 -0.068 0.000 1.078 166 I CB 2.638 40.585 38.000 -0.088 0.000 1.249 166 I HN -0.181 nan 8.210 nan 0.000 0.429 167 V N 5.573 125.375 119.914 -0.186 0.000 3.078 167 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 167 V C -1.874 173.972 176.094 -0.413 0.000 1.138 167 V CA -0.514 61.687 62.300 -0.165 0.000 1.007 167 V CB 2.472 34.278 31.823 -0.029 0.000 1.045 167 V HN 0.496 nan 8.190 nan 0.000 0.432 168 F N 3.790 123.807 119.950 0.113 0.000 2.430 168 F HA 0.633 5.160 4.527 -0.000 0.000 0.362 168 F C -2.221 173.620 175.800 0.068 0.000 1.103 168 F CA -2.155 55.896 58.000 0.085 0.000 1.045 168 F CB 1.450 40.497 39.000 0.077 0.000 1.276 168 F HN 0.352 nan 8.300 nan 0.000 0.444 169 P HA -0.060 nan 4.420 nan 0.000 0.264 169 P C -0.373 177.015 177.300 0.146 0.000 1.183 169 P CA 0.006 63.197 63.100 0.151 0.000 0.763 169 P CB 0.816 32.603 31.700 0.146 0.000 0.807 170 V N 5.909 125.897 119.914 0.124 0.000 2.555 170 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 170 V C -2.206 173.934 176.094 0.077 0.000 1.044 170 V CA -2.203 60.153 62.300 0.094 0.000 1.026 170 V CB 0.377 32.248 31.823 0.080 0.000 0.981 170 V HN 0.469 nan 8.190 nan 0.000 0.480 171 P HA 0.247 nan 4.420 nan 0.000 0.265 171 P C -0.439 176.874 177.300 0.022 0.000 1.193 171 P CA 0.472 63.575 63.100 0.005 0.000 0.765 171 P CB 0.261 31.938 31.700 -0.038 0.000 0.823 172 I N -1.175 119.409 120.570 0.023 0.000 3.174 172 I HA 0.504 4.674 4.170 -0.000 0.000 0.313 172 I C -0.508 175.607 176.117 -0.003 0.000 1.155 172 I CA -0.845 60.476 61.300 0.034 0.000 0.977 172 I CB 2.637 40.695 38.000 0.096 0.000 1.248 172 I HN -0.007 nan 8.210 nan 0.000 0.453 173 D N 0.116 120.499 120.400 -0.028 0.000 2.449 173 D HA 0.101 4.741 4.640 -0.000 0.000 0.210 173 D C -0.346 175.901 176.300 -0.089 0.000 1.094 173 D CA 0.165 54.137 54.000 -0.047 0.000 0.846 173 D CB 0.412 41.183 40.800 -0.049 0.000 1.003 173 D HN 0.484 nan 8.370 nan 0.000 0.504 174 Q N -0.383 119.310 119.800 -0.177 0.000 2.314 174 Q HA 0.254 4.594 4.340 -0.000 0.000 0.258 174 Q C 0.771 176.638 176.000 -0.221 0.000 0.954 174 Q CA -0.022 55.563 55.803 -0.363 0.000 0.890 174 Q CB 0.977 29.123 28.738 -0.987 0.000 1.210 174 Q HN 0.184 nan 8.270 nan 0.000 0.410 175 c N 0.406 118.899 118.600 -0.179 0.000 5.820 175 c HA -0.253 4.317 4.570 -0.000 0.000 0.325 175 c C 1.376 175.461 174.090 -0.008 0.000 2.397 175 c CA 1.211 57.495 56.329 -0.075 0.000 2.169 175 c CB -2.461 40.009 42.510 -0.067 0.000 3.181 175 c HN 0.971 nan 8.230 nan 0.000 0.293 176 I N -2.149 118.444 120.570 0.039 0.000 3.891 176 I HA 0.401 4.571 4.170 -0.000 0.000 0.331 176 I C 0.104 176.313 176.117 0.153 0.000 1.406 176 I CA 0.233 61.599 61.300 0.110 0.000 1.139 176 I CB -0.198 37.935 38.000 0.222 0.000 1.056 176 I HN 0.210 nan 8.210 nan 0.000 0.399 177 D N 0.000 120.449 120.400 0.082 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.049 54.000 0.081 0.000 0.868 177 D CB 0.000 40.830 40.800 0.050 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683