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 3hwf_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL 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 0.000 174.606 174.600 0.010 0.000 1.055 5 S CA 0.000 58.214 58.200 0.024 0.000 1.107 5 S CB 0.000 63.211 63.200 0.018 0.000 0.593 6 D N 1.260 121.668 120.400 0.014 0.000 2.646 6 D HA 0.653 5.293 4.640 0.000 0.000 0.245 6 D C -0.879 175.423 176.300 0.003 0.000 1.099 6 D CA -0.098 53.903 54.000 0.002 0.000 0.849 6 D CB 1.746 42.550 40.800 0.007 0.000 1.448 6 D HN 0.309 nan 8.370 nan 0.000 0.489 7 L N 1.834 123.045 121.223 -0.021 0.000 2.354 7 L HA 0.554 4.894 4.340 0.000 0.000 0.269 7 L C 0.008 176.867 176.870 -0.020 0.000 1.005 7 L CA -1.052 53.773 54.840 -0.026 0.000 0.819 7 L CB 2.005 44.021 42.059 -0.071 0.000 1.311 7 L HN 0.248 nan 8.230 nan 0.000 0.423 8 I N 4.333 124.889 120.570 -0.024 0.000 2.668 8 I HA 0.047 4.217 4.170 0.000 0.000 0.285 8 I C -1.755 174.410 176.117 0.081 0.000 1.168 8 I CA -1.237 60.070 61.300 0.011 0.000 1.424 8 I CB 0.366 38.353 38.000 -0.022 0.000 1.377 8 I HN 0.303 nan 8.210 nan 0.000 0.560 9 P HA 0.084 nan 4.420 nan 0.000 0.268 9 P C -0.526 176.677 177.300 -0.161 0.000 1.204 9 P CA -0.345 62.724 63.100 -0.050 0.000 0.768 9 P CB 0.682 32.336 31.700 -0.076 0.000 0.842 10 A N 6.078 128.741 122.820 -0.262 0.000 2.483 10 A HA 0.359 4.679 4.320 0.000 0.000 0.238 10 A C -1.682 175.570 177.584 -0.554 0.000 1.070 10 A CA -0.862 50.739 52.037 -0.726 0.000 0.770 10 A CB -1.243 17.546 19.000 -0.352 0.000 1.008 10 A HN 0.465 nan 8.150 nan 0.000 0.497 11 P HA 0.279 nan 4.420 nan 0.000 0.274 11 P C -2.706 174.427 177.300 -0.278 0.000 1.237 11 P CA -1.278 61.585 63.100 -0.394 0.000 0.793 11 P CB -0.297 31.159 31.700 -0.407 0.000 0.977 12 P HA 0.035 nan 4.420 nan 0.000 0.271 12 P C 1.412 178.582 177.300 -0.216 0.000 1.220 12 P CA -0.163 62.830 63.100 -0.178 0.000 0.768 12 P CB 0.478 32.093 31.700 -0.141 0.000 0.848 13 L N 2.105 123.208 121.223 -0.200 0.000 2.151 13 L HA -0.230 4.110 4.340 0.000 0.000 0.215 13 L C 2.683 179.426 176.870 -0.212 0.000 1.084 13 L CA 2.511 57.206 54.840 -0.242 0.000 0.764 13 L CB -2.486 39.475 42.059 -0.163 0.000 0.891 13 L HN 0.546 nan 8.230 nan 0.000 0.435 14 S N -1.235 114.371 115.700 -0.155 0.000 2.400 14 S HA -0.302 4.168 4.470 0.000 0.000 0.234 14 S C 1.735 176.258 174.600 -0.128 0.000 1.049 14 S CA 1.827 59.954 58.200 -0.123 0.000 1.039 14 S CB -0.411 62.729 63.200 -0.100 0.000 0.856 14 S HN 0.701 nan 8.310 nan 0.000 0.465 15 K N 0.720 121.018 120.400 -0.170 0.000 2.417 15 K HA 0.197 4.517 4.320 0.000 0.000 0.196 15 K C -0.672 175.818 176.600 -0.182 0.000 1.023 15 K CA 0.104 56.291 56.287 -0.167 0.000 1.122 15 K CB 0.485 32.864 32.500 -0.201 0.000 0.850 15 K HN 0.137 nan 8.250 nan 0.000 0.521 16 V N 3.386 123.164 119.914 -0.227 0.000 2.304 16 V HA 0.214 4.334 4.120 0.000 0.000 0.278 16 V C -2.419 173.607 176.094 -0.113 0.000 1.018 16 V CA -2.201 59.980 62.300 -0.198 0.000 0.814 16 V CB 1.006 32.405 31.823 -0.706 0.000 1.021 16 V HN 0.011 nan 8.190 nan 0.000 0.440 17 P HA 0.274 nan 4.420 nan 0.000 0.272 17 P C -0.851 176.395 177.300 -0.091 0.000 1.230 17 P CA -0.419 62.652 63.100 -0.049 0.000 0.788 17 P CB 0.758 32.440 31.700 -0.029 0.000 0.949 18 L N 1.841 123.013 121.223 -0.086 0.000 2.319 18 L HA 0.380 4.720 4.340 0.000 0.000 0.281 18 L C -0.287 176.547 176.870 -0.061 0.000 1.005 18 L CA -0.945 53.834 54.840 -0.102 0.000 0.828 18 L CB 1.184 43.177 42.059 -0.111 0.000 1.227 18 L HN 0.197 nan 8.230 nan 0.000 0.415 19 Q N 3.164 122.931 119.800 -0.055 0.000 2.618 19 Q HA -0.041 4.299 4.340 0.000 0.000 0.344 19 Q C -0.491 175.558 176.000 0.081 0.000 1.073 19 Q CA 0.941 56.762 55.803 0.030 0.000 1.105 19 Q CB 0.368 29.162 28.738 0.094 0.000 1.028 19 Q HN 0.710 nan 8.270 nan 0.000 0.397 20 Q N 3.229 123.079 119.800 0.084 0.000 2.299 20 Q HA 0.192 4.532 4.340 0.000 0.000 0.246 20 Q C -0.247 175.835 176.000 0.137 0.000 0.935 20 Q CA -0.312 55.544 55.803 0.088 0.000 0.887 20 Q CB 0.702 29.474 28.738 0.056 0.000 1.223 20 Q HN 0.743 nan 8.270 nan 0.000 0.439 21 N N 0.815 119.589 118.700 0.123 0.000 2.705 21 N HA -0.242 4.498 4.740 0.000 0.000 0.255 21 N C -1.363 174.260 175.510 0.189 0.000 1.008 21 N CA 0.383 53.508 53.050 0.124 0.000 0.742 21 N CB -1.188 37.349 38.487 0.083 0.000 0.906 21 N HN 0.725 nan 8.380 nan 0.000 0.541 22 F N 0.798 120.807 119.950 0.097 0.000 2.595 22 F HA 0.086 4.613 4.527 -0.000 0.000 0.359 22 F C 0.897 176.798 175.800 0.168 0.000 1.147 22 F CA 0.487 58.586 58.000 0.165 0.000 1.341 22 F CB 0.495 39.545 39.000 0.084 0.000 1.104 22 F HN 0.262 nan 8.300 nan 0.000 0.603 23 Q N 5.198 124.514 119.800 -0.806 0.000 2.558 23 Q HA 0.080 4.420 4.340 0.000 0.000 0.252 23 Q C 0.287 175.890 176.000 -0.662 0.000 1.015 23 Q CA -0.597 54.847 55.803 -0.598 0.000 0.720 23 Q CB 1.044 29.436 28.738 -0.576 0.000 1.215 23 Q HN 0.776 nan 8.270 nan 0.000 0.500 24 D N 1.882 122.053 120.400 -0.381 0.000 2.149 24 D HA -0.264 4.376 4.640 0.000 0.000 0.198 24 D C 1.208 177.649 176.300 0.235 0.000 0.990 24 D CA 1.662 55.750 54.000 0.148 0.000 0.839 24 D CB -0.082 40.944 40.800 0.376 0.000 0.948 24 D HN 0.510 nan 8.370 nan 0.000 0.460 25 N N 0.770 119.507 118.700 0.061 0.000 2.188 25 N HA -0.210 4.530 4.740 0.000 0.000 0.184 25 N C 1.599 177.148 175.510 0.065 0.000 1.018 25 N CA 1.052 54.141 53.050 0.064 0.000 0.858 25 N CB -0.534 37.951 38.487 -0.004 0.000 0.989 25 N HN 0.242 nan 8.380 nan 0.000 0.426 26 Q N -0.463 119.320 119.800 -0.029 0.000 2.311 26 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 26 Q C 1.378 177.528 176.000 0.249 0.000 0.954 26 Q CA 0.386 56.165 55.803 -0.040 0.000 0.885 26 Q CB -0.257 28.232 28.738 -0.414 0.000 0.963 26 Q HN 0.446 nan 8.270 nan 0.000 0.471 27 F N 2.232 122.335 119.950 0.255 0.000 2.615 27 F HA -0.042 4.485 4.527 0.000 0.000 0.297 27 F C 1.435 177.453 175.800 0.364 0.000 1.124 27 F CA -0.075 58.200 58.000 0.459 0.000 1.451 27 F CB 0.403 39.694 39.000 0.485 0.000 1.103 27 F HN 0.033 nan 8.300 nan 0.000 0.569 28 Q N 0.533 120.545 119.800 0.354 0.000 2.396 28 Q HA 0.508 4.848 4.340 0.000 0.000 0.221 28 Q C 0.377 176.371 176.000 -0.010 0.000 1.025 28 Q CA 0.183 56.156 55.803 0.284 0.000 0.946 28 Q CB 1.232 30.199 28.738 0.382 0.000 1.224 28 Q HN 0.281 nan 8.270 nan 0.000 0.539 29 G N 0.455 109.239 108.800 -0.027 0.000 2.352 29 G HA2 -0.135 3.825 3.960 0.000 0.000 0.324 29 G HA3 -0.135 3.825 3.960 0.000 0.000 0.324 29 G C -1.557 173.174 174.900 -0.282 0.000 1.249 29 G CA -0.448 44.532 45.100 -0.199 0.000 1.053 29 G HN 0.718 nan 8.290 nan 0.000 0.492 30 K N -0.477 119.681 120.400 -0.403 0.000 2.172 30 K HA 0.549 4.869 4.320 0.000 0.000 0.276 30 K C -1.222 174.986 176.600 -0.653 0.000 1.013 30 K CA -0.607 55.429 56.287 -0.417 0.000 0.913 30 K CB 0.838 33.111 32.500 -0.378 0.000 1.055 30 K HN 0.452 nan 8.250 nan 0.000 0.461 31 W N 3.123 124.150 121.300 -0.455 0.000 2.739 31 W HA 0.295 4.955 4.660 0.000 0.000 0.331 31 W C -1.036 175.211 176.519 -0.453 0.000 1.049 31 W CA -0.789 56.260 57.345 -0.493 0.000 1.234 31 W CB 1.172 30.113 29.460 -0.865 0.000 1.404 31 W HN 0.447 nan 8.180 nan 0.000 0.477 32 Y N 2.204 122.598 120.300 0.157 0.000 2.326 32 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 32 Y C 0.503 176.473 175.900 0.116 0.000 1.023 32 Y CA -0.914 57.233 58.100 0.079 0.000 1.143 32 Y CB 0.904 39.397 38.460 0.055 0.000 1.183 32 Y HN 0.004 nan 8.280 nan 0.000 0.485 33 V N 5.731 125.691 119.914 0.078 0.000 2.324 33 V HA -0.036 4.084 4.120 0.000 0.000 0.244 33 V C 0.926 177.011 176.094 -0.015 0.000 1.144 33 V CA 0.127 62.389 62.300 -0.063 0.000 1.158 33 V CB -0.541 30.909 31.823 -0.622 0.000 1.254 33 V HN 0.832 nan 8.190 nan 0.000 0.492 34 V N 1.707 121.649 119.914 0.047 0.000 3.649 34 V HA 0.564 4.684 4.120 0.000 0.000 0.275 34 V C 0.831 176.949 176.094 0.040 0.000 1.281 34 V CA 0.808 63.148 62.300 0.068 0.000 1.143 34 V CB 0.065 31.948 31.823 0.101 0.000 0.892 34 V HN 0.695 nan 8.190 nan 0.000 0.441 35 G N 0.301 108.979 108.800 -0.203 0.000 2.753 35 G HA2 0.617 4.577 3.960 0.000 0.000 0.295 35 G HA3 0.617 4.577 3.960 0.000 0.000 0.295 35 G C -1.879 172.780 174.900 -0.403 0.000 1.437 35 G CA -0.477 44.311 45.100 -0.519 0.000 1.094 35 G HN 0.247 nan 8.290 nan 0.000 0.540 36 L N 2.002 123.180 121.223 -0.075 0.000 2.406 36 L HA 0.824 5.164 4.340 0.000 0.000 0.272 36 L C -0.278 176.698 176.870 0.176 0.000 0.980 36 L CA -0.801 54.103 54.840 0.108 0.000 0.831 36 L CB 1.767 43.865 42.059 0.066 0.000 1.253 36 L HN 0.774 nan 8.230 nan 0.000 0.406 37 A N 3.116 126.069 122.820 0.222 0.000 2.469 37 A HA 1.029 5.349 4.320 0.000 0.000 0.299 37 A C -0.451 177.073 177.584 -0.099 0.000 1.098 37 A CA -0.001 52.028 52.037 -0.014 0.000 0.737 37 A CB 2.033 20.904 19.000 -0.216 0.000 1.312 37 A HN 0.921 nan 8.150 nan 0.000 0.414 38 G N -0.114 108.561 108.800 -0.208 0.000 2.325 38 G HA2 0.389 4.349 3.960 0.000 0.000 0.297 38 G HA3 0.389 4.349 3.960 0.000 0.000 0.297 38 G C -0.140 174.472 174.900 -0.480 0.000 1.448 38 G CA 0.108 44.922 45.100 -0.476 0.000 0.838 38 G HN 1.188 nan 8.290 nan 0.000 0.579 39 N N -0.780 117.478 118.700 -0.736 0.000 2.457 39 N HA 0.168 4.908 4.740 0.000 0.000 0.180 39 N C 1.627 177.048 175.510 -0.148 0.000 1.050 39 N CA 1.541 54.284 53.050 -0.511 0.000 0.906 39 N CB 0.156 38.460 38.487 -0.306 0.000 0.968 39 N HN 0.872 nan 8.380 nan 0.000 0.445 40 A N 0.045 122.838 122.820 -0.046 0.000 2.308 40 A HA 0.334 4.654 4.320 0.000 0.000 0.217 40 A C 0.298 177.889 177.584 0.010 0.000 1.216 40 A CA -0.269 51.786 52.037 0.029 0.000 0.864 40 A CB 0.065 19.012 19.000 -0.088 0.000 0.902 40 A HN 0.163 nan 8.150 nan 0.000 0.499 41 I N 1.320 121.916 120.570 0.044 0.000 2.321 41 I HA 0.357 4.527 4.170 0.000 0.000 0.291 41 I C -0.735 175.423 176.117 0.068 0.000 0.998 41 I CA -0.314 61.001 61.300 0.026 0.000 1.227 41 I CB 0.716 38.706 38.000 -0.016 0.000 1.368 41 I HN -0.121 nan 8.210 nan 0.000 0.466 42 L N 6.229 127.414 121.223 -0.063 0.000 2.365 42 L HA 0.480 4.820 4.340 0.000 0.000 0.273 42 L C 0.628 177.418 176.870 -0.133 0.000 1.000 42 L CA -0.933 53.784 54.840 -0.206 0.000 0.819 42 L CB 2.206 44.149 42.059 -0.193 0.000 1.284 42 L HN 0.681 nan 8.230 nan 0.000 0.418 43 R N 2.060 122.472 120.500 -0.146 0.000 2.357 43 R HA 0.158 4.498 4.340 0.000 0.000 0.330 43 R C -0.171 176.097 176.300 -0.055 0.000 1.102 43 R CA -0.141 55.917 56.100 -0.070 0.000 0.974 43 R CB 0.171 30.441 30.300 -0.050 0.000 1.002 43 R HN 0.617 nan 8.270 nan 0.000 0.463 44 E N 2.391 122.569 120.200 -0.036 0.000 2.318 44 E HA 0.042 4.392 4.350 0.000 0.000 0.265 44 E C 0.024 176.619 176.600 -0.008 0.000 1.069 44 E CA -0.224 56.160 56.400 -0.027 0.000 0.893 44 E CB 1.445 31.128 29.700 -0.028 0.000 1.076 44 E HN 0.663 nan 8.360 nan 0.000 0.414 45 D N -0.124 120.271 120.400 -0.008 0.000 2.531 45 D HA 0.044 4.684 4.640 0.000 0.000 0.263 45 D C 1.335 177.637 176.300 0.003 0.000 1.057 45 D CA 0.473 54.474 54.000 0.002 0.000 0.909 45 D CB -0.195 40.604 40.800 -0.002 0.000 1.236 45 D HN 0.325 nan 8.370 nan 0.000 0.494 46 K N 0.672 121.070 120.400 -0.004 0.000 2.128 46 K HA 0.303 4.623 4.320 0.000 0.000 0.202 46 K C 1.179 177.777 176.600 -0.004 0.000 1.050 46 K CA 1.394 57.679 56.287 -0.004 0.000 0.966 46 K CB -1.273 31.222 32.500 -0.008 0.000 0.759 46 K HN 0.411 nan 8.250 nan 0.000 0.454 47 D N 2.660 123.055 120.400 -0.009 0.000 2.493 47 D HA 0.510 5.150 4.640 0.000 0.000 0.235 47 D C -2.759 173.540 176.300 -0.001 0.000 1.117 47 D CA -1.743 52.252 54.000 -0.009 0.000 0.930 47 D CB 0.336 41.121 40.800 -0.024 0.000 1.010 47 D HN 0.255 nan 8.370 nan 0.000 0.514 48 P HA 0.124 nan 4.420 nan 0.000 0.261 48 P C 0.158 177.479 177.300 0.034 0.000 1.173 48 P CA 0.082 63.200 63.100 0.030 0.000 0.760 48 P CB 0.757 32.482 31.700 0.041 0.000 0.783 49 Q N 3.231 123.056 119.800 0.042 0.000 2.300 49 Q HA 0.008 4.348 4.340 0.000 0.000 0.280 49 Q C -0.404 175.651 176.000 0.090 0.000 1.033 49 Q CA 0.812 56.647 55.803 0.053 0.000 0.903 49 Q CB 0.267 29.042 28.738 0.062 0.000 1.195 49 Q HN 0.208 nan 8.270 nan 0.000 0.386 50 K N 3.535 123.996 120.400 0.101 0.000 2.144 50 K HA 0.235 4.555 4.320 0.000 0.000 0.270 50 K C -0.064 176.664 176.600 0.213 0.000 1.005 50 K CA -0.465 55.909 56.287 0.145 0.000 0.932 50 K CB 0.894 33.488 32.500 0.158 0.000 1.021 50 K HN 0.724 nan 8.250 nan 0.000 0.462 51 M N 3.966 123.683 119.600 0.196 0.000 2.245 51 M HA 0.089 4.569 4.480 0.000 0.000 0.344 51 M C -1.032 175.454 176.300 0.311 0.000 1.170 51 M CA 0.339 55.765 55.300 0.211 0.000 1.135 51 M CB 0.250 32.930 32.600 0.134 0.000 1.574 51 M HN 0.613 nan 8.290 nan 0.000 0.452 52 Y N 2.370 122.765 120.300 0.158 0.000 2.669 52 Y HA 0.914 5.464 4.550 -0.000 0.000 0.335 52 Y C -1.605 174.401 175.900 0.176 0.000 1.116 52 Y CA -1.288 56.898 58.100 0.144 0.000 1.081 52 Y CB 0.789 39.299 38.460 0.083 0.000 1.297 52 Y HN 0.745 nan 8.280 nan 0.000 0.484 53 A N 0.346 123.262 122.820 0.159 0.000 2.423 53 A HA 0.845 5.165 4.320 0.000 0.000 0.304 53 A C -1.250 176.364 177.584 0.051 0.000 1.104 53 A CA -0.817 51.195 52.037 -0.042 0.000 0.757 53 A CB 1.489 20.373 19.000 -0.193 0.000 1.313 53 A HN 0.777 nan 8.150 nan 0.000 0.423 54 T N 1.601 116.132 114.554 -0.038 0.000 2.881 54 T HA 0.529 4.879 4.350 0.000 0.000 0.291 54 T C -0.712 173.954 174.700 -0.057 0.000 0.990 54 T CA 0.052 62.143 62.100 -0.016 0.000 0.976 54 T CB 0.553 69.450 68.868 0.047 0.000 0.970 54 T HN 0.435 nan 8.240 nan 0.000 0.438 55 I N 3.383 123.888 120.570 -0.108 0.000 2.339 55 I HA 0.383 4.553 4.170 0.000 0.000 0.290 55 I C -0.851 175.192 176.117 -0.124 0.000 0.994 55 I CA -0.804 60.453 61.300 -0.072 0.000 1.191 55 I CB 0.867 38.825 38.000 -0.069 0.000 1.343 55 I HN 0.596 nan 8.210 nan 0.000 0.458 56 Y N 4.789 125.043 120.300 -0.076 0.000 2.328 56 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 56 Y C 0.130 176.106 175.900 0.127 0.000 1.008 56 Y CA -0.522 57.553 58.100 -0.041 0.000 1.129 56 Y CB 1.236 39.595 38.460 -0.169 0.000 1.185 56 Y HN 0.490 nan 8.280 nan 0.000 0.476 57 E N 3.838 124.227 120.200 0.314 0.000 2.199 57 E HA 0.308 4.658 4.350 0.000 0.000 0.265 57 E C -1.192 175.571 176.600 0.270 0.000 0.882 57 E CA -0.763 55.781 56.400 0.240 0.000 0.759 57 E CB 2.082 31.839 29.700 0.095 0.000 1.148 57 E HN 0.521 nan 8.360 nan 0.000 0.412 58 L N 3.511 124.841 121.223 0.179 0.000 2.295 58 L HA 0.158 4.498 4.340 0.000 0.000 0.288 58 L C 0.015 176.879 176.870 -0.010 0.000 1.079 58 L CA -0.166 54.669 54.840 -0.008 0.000 0.830 58 L CB 0.167 42.221 42.059 -0.010 0.000 1.200 58 L HN 0.300 nan 8.230 nan 0.000 0.438 59 K N 1.995 122.379 120.400 -0.025 0.000 2.187 59 K HA 0.135 4.455 4.320 0.000 0.000 0.247 59 K C 1.380 177.973 176.600 -0.011 0.000 1.019 59 K CA 0.453 56.736 56.287 -0.005 0.000 0.893 59 K CB 0.971 33.475 32.500 0.007 0.000 1.025 59 K HN 0.795 nan 8.250 nan 0.000 0.500 60 E N 0.974 121.174 120.200 0.000 0.000 2.204 60 E HA -0.187 4.163 4.350 0.000 0.000 0.195 60 E C 1.170 177.774 176.600 0.006 0.000 0.990 60 E CA 1.665 58.066 56.400 0.002 0.000 0.821 60 E CB -0.663 29.040 29.700 0.005 0.000 0.750 60 E HN 0.754 nan 8.360 nan 0.000 0.477 61 D N -0.888 119.519 120.400 0.011 0.000 2.336 61 D HA 0.013 4.653 4.640 0.000 0.000 0.228 61 D C 0.308 176.624 176.300 0.027 0.000 1.120 61 D CA 0.287 54.300 54.000 0.022 0.000 0.839 61 D CB 0.388 41.206 40.800 0.030 0.000 0.932 61 D HN 0.180 nan 8.370 nan 0.000 0.509 62 K N -0.604 119.799 120.400 0.004 0.000 3.500 62 K HA -0.154 4.166 4.320 0.000 0.000 0.313 62 K C 0.344 176.936 176.600 -0.014 0.000 1.338 62 K CA 1.001 57.284 56.287 -0.006 0.000 0.963 62 K CB -2.804 29.724 32.500 0.047 0.000 1.267 62 K HN 0.557 nan 8.250 nan 0.000 0.448 63 S N -0.340 115.366 115.700 0.011 0.000 2.652 63 S HA 0.591 5.061 4.470 0.000 0.000 0.270 63 S C 0.015 174.588 174.600 -0.045 0.000 1.243 63 S CA -0.650 57.591 58.200 0.068 0.000 0.999 63 S CB 0.958 64.232 63.200 0.122 0.000 0.973 63 S HN 0.175 nan 8.310 nan 0.000 0.544 64 Y N 0.402 120.786 120.300 0.139 0.000 2.387 64 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 64 Y C 0.427 176.302 175.900 -0.042 0.000 1.067 64 Y CA -0.966 57.169 58.100 0.057 0.000 1.114 64 Y CB 1.415 39.893 38.460 0.030 0.000 1.208 64 Y HN 0.616 nan 8.280 nan 0.000 0.458 65 N N 2.419 121.185 118.700 0.109 0.000 2.406 65 N HA 0.211 4.951 4.740 0.000 0.000 0.251 65 N C -1.242 174.156 175.510 -0.186 0.000 1.069 65 N CA -0.086 52.939 53.050 -0.041 0.000 0.947 65 N CB 1.339 39.809 38.487 -0.029 0.000 1.111 65 N HN 0.271 nan 8.380 nan 0.000 0.497 66 V N 2.641 122.310 119.914 -0.407 0.000 2.333 66 V HA 0.289 4.409 4.120 0.000 0.000 0.274 66 V C 0.400 176.237 176.094 -0.428 0.000 1.028 66 V CA -0.431 61.456 62.300 -0.688 0.000 0.851 66 V CB 1.176 32.250 31.823 -1.249 0.000 1.000 66 V HN 0.472 nan 8.190 nan 0.000 0.456 67 T N 3.761 118.141 114.554 -0.289 0.000 2.791 67 T HA 0.318 4.668 4.350 0.000 0.000 0.288 67 T C 0.116 174.804 174.700 -0.020 0.000 0.999 67 T CA -0.198 61.833 62.100 -0.115 0.000 0.952 67 T CB 1.120 69.967 68.868 -0.035 0.000 0.938 67 T HN 0.580 nan 8.240 nan 0.000 0.444 68 S N 2.652 118.415 115.700 0.105 0.000 2.457 68 S HA 0.463 4.933 4.470 0.000 0.000 0.289 68 S C 0.087 174.803 174.600 0.193 0.000 1.163 68 S CA -0.681 57.651 58.200 0.220 0.000 1.078 68 S CB 0.739 64.159 63.200 0.366 0.000 0.987 68 S HN 0.500 nan 8.310 nan 0.000 0.482 69 V N 5.718 125.721 119.914 0.150 0.000 2.347 69 V HA 0.462 4.582 4.120 0.000 0.000 0.280 69 V C -0.471 175.652 176.094 0.049 0.000 1.021 69 V CA -0.617 61.681 62.300 -0.005 0.000 0.847 69 V CB 0.611 32.430 31.823 -0.006 0.000 0.990 69 V HN 0.614 nan 8.190 nan 0.000 0.444 70 L N 4.074 125.263 121.223 -0.057 0.000 2.286 70 L HA 0.608 4.948 4.340 0.000 0.000 0.265 70 L C -0.569 176.330 176.870 0.049 0.000 1.012 70 L CA -0.388 54.457 54.840 0.008 0.000 0.818 70 L CB 1.637 43.619 42.059 -0.129 0.000 1.337 70 L HN 0.587 nan 8.230 nan 0.000 0.438 71 F N 0.876 120.787 119.950 -0.065 0.000 2.359 71 F HA 0.725 5.252 4.527 -0.000 0.000 0.370 71 F C 0.012 175.779 175.800 -0.055 0.000 1.077 71 F CA -0.397 57.568 58.000 -0.058 0.000 1.136 71 F CB 0.161 39.151 39.000 -0.017 0.000 1.387 71 F HN 0.481 nan 8.300 nan 0.000 0.468 72 R N 3.256 123.575 120.500 -0.302 0.000 2.513 72 R HA 0.676 5.016 4.340 0.000 0.000 0.301 72 R C 0.364 176.465 176.300 -0.332 0.000 0.968 72 R CA -0.265 55.636 56.100 -0.332 0.000 0.872 72 R CB 0.740 30.917 30.300 -0.204 0.000 1.177 72 R HN 1.101 nan 8.270 nan 0.000 0.444 73 K N 0.234 120.421 120.400 -0.356 0.000 3.239 73 K HA -0.120 4.200 4.320 0.000 0.000 0.270 73 K C 0.858 177.313 176.600 -0.242 0.000 1.083 73 K CA 1.616 57.757 56.287 -0.243 0.000 0.782 73 K CB -3.031 29.382 32.500 -0.145 0.000 1.290 73 K HN 2.220 nan 8.250 nan 0.000 0.474 74 K N -2.129 118.027 120.400 -0.408 0.000 3.274 74 K HA -0.205 4.115 4.320 0.000 0.000 0.305 74 K C 0.266 176.894 176.600 0.046 0.000 1.225 74 K CA 2.360 58.531 56.287 -0.193 0.000 0.904 74 K CB -1.582 30.896 32.500 -0.036 0.000 1.227 74 K HN 1.155 nan 8.250 nan 0.000 0.453 75 K N -1.603 118.779 120.400 -0.031 0.000 2.444 75 K HA 0.525 4.845 4.320 0.000 0.000 0.252 75 K C -0.347 176.358 176.600 0.175 0.000 0.993 75 K CA -0.618 55.743 56.287 0.123 0.000 0.847 75 K CB 2.249 34.779 32.500 0.050 0.000 1.340 75 K HN 0.125 nan 8.250 nan 0.000 0.446 76 c N 2.214 120.906 118.600 0.153 0.000 2.349 76 c HA 0.211 4.781 4.570 0.000 0.000 0.348 76 c C -0.377 173.598 174.090 -0.193 0.000 1.223 76 c CA -0.752 55.554 56.329 -0.037 0.000 1.746 76 c CB -1.083 41.372 42.510 -0.091 0.000 2.360 76 c HN 0.516 nan 8.230 nan 0.000 0.533 77 D N 2.598 122.868 120.400 -0.217 0.000 2.347 77 D HA 0.259 4.899 4.640 0.000 0.000 0.235 77 D C -0.573 175.599 176.300 -0.214 0.000 1.149 77 D CA 0.104 54.026 54.000 -0.130 0.000 0.850 77 D CB 0.592 41.348 40.800 -0.074 0.000 1.061 77 D HN 0.498 nan 8.370 nan 0.000 0.487 78 Y N 1.532 121.895 120.300 0.105 0.000 2.335 78 Y HA 0.239 4.789 4.550 -0.000 0.000 0.339 78 Y C 0.182 176.191 175.900 0.182 0.000 0.987 78 Y CA -0.978 57.191 58.100 0.115 0.000 1.140 78 Y CB 1.386 39.884 38.460 0.064 0.000 1.173 78 Y HN 0.394 nan 8.280 nan 0.000 0.486 79 W N 6.746 128.102 121.300 0.093 0.000 2.391 79 W HA 0.660 5.320 4.660 -0.000 0.000 0.312 79 W C -2.092 174.446 176.519 0.032 0.000 1.003 79 W CA -0.897 56.475 57.345 0.045 0.000 1.375 79 W CB 0.812 30.265 29.460 -0.010 0.000 1.253 79 W HN 0.226 nan 8.180 nan 0.000 0.416 80 I N 7.451 127.832 120.570 -0.314 0.000 2.377 80 I HA 0.616 4.786 4.170 0.000 0.000 0.293 80 I C 0.310 176.122 176.117 -0.509 0.000 0.987 80 I CA -0.568 60.529 61.300 -0.339 0.000 1.185 80 I CB 1.195 39.097 38.000 -0.163 0.000 1.341 80 I HN 0.578 nan 8.210 nan 0.000 0.455 81 R N 2.063 122.298 120.500 -0.442 0.000 2.747 81 R HA 0.573 4.913 4.340 0.000 0.000 0.272 81 R C -1.493 174.695 176.300 -0.186 0.000 1.032 81 R CA -0.621 55.291 56.100 -0.313 0.000 0.896 81 R CB 1.139 31.171 30.300 -0.445 0.000 1.253 81 R HN 0.528 nan 8.270 nan 0.000 0.461 82 T N 1.217 115.767 114.554 -0.006 0.000 2.807 82 T HA 0.537 4.887 4.350 0.000 0.000 0.279 82 T C -0.668 174.262 174.700 0.385 0.000 0.993 82 T CA -0.339 61.825 62.100 0.107 0.000 0.970 82 T CB 0.710 69.638 68.868 0.101 0.000 0.950 82 T HN 0.338 nan 8.240 nan 0.000 0.441 83 F N 2.510 122.516 119.950 0.094 0.000 2.308 83 F HA 0.378 4.905 4.527 0.000 0.000 0.370 83 F C 0.319 176.293 175.800 0.290 0.000 1.100 83 F CA -1.089 57.017 58.000 0.176 0.000 1.108 83 F CB 1.008 40.060 39.000 0.086 0.000 1.293 83 F HN 0.193 nan 8.300 nan 0.000 0.478 84 V N 5.185 125.351 119.914 0.420 0.000 2.583 84 V HA 0.128 4.248 4.120 0.000 0.000 0.287 84 V C -2.028 174.326 176.094 0.432 0.000 1.051 84 V CA -1.924 60.582 62.300 0.343 0.000 1.010 84 V CB 0.829 32.779 31.823 0.212 0.000 0.988 84 V HN 0.469 nan 8.190 nan 0.000 0.478 85 P HA 0.109 nan 4.420 nan 0.000 0.263 85 P C 0.488 177.816 177.300 0.046 0.000 1.195 85 P CA 0.554 63.786 63.100 0.220 0.000 0.762 85 P CB 0.473 32.267 31.700 0.156 0.000 0.799 86 G N 1.653 110.381 108.800 -0.121 0.000 2.580 86 G HA2 0.109 4.069 3.960 0.000 0.000 0.225 86 G HA3 0.109 4.069 3.960 0.000 0.000 0.225 86 G C 0.449 175.296 174.900 -0.090 0.000 1.521 86 G CA -0.372 44.671 45.100 -0.095 0.000 1.068 86 G HN 0.410 nan 8.290 nan 0.000 0.564 87 S N -0.365 115.282 115.700 -0.088 0.000 2.614 87 S HA 0.322 4.792 4.470 0.000 0.000 0.230 87 S C 0.277 174.831 174.600 -0.076 0.000 0.952 87 S CA 0.077 58.240 58.200 -0.061 0.000 0.949 87 S CB 0.047 63.221 63.200 -0.043 0.000 0.786 87 S HN 0.482 nan 8.310 nan 0.000 0.478 88 Q N 0.654 120.382 119.800 -0.121 0.000 2.468 88 Q HA 0.222 4.562 4.340 0.000 0.000 0.263 88 Q C -3.228 172.672 176.000 -0.167 0.000 0.979 88 Q CA -1.615 54.119 55.803 -0.115 0.000 0.932 88 Q CB 1.951 30.624 28.738 -0.110 0.000 1.462 88 Q HN -0.015 nan 8.270 nan 0.000 0.403 89 P HA -0.011 nan 4.420 nan 0.000 0.256 89 P C 0.600 177.805 177.300 -0.158 0.000 1.173 89 P CA 1.548 64.638 63.100 -0.016 0.000 0.768 89 P CB 0.197 31.968 31.700 0.117 0.000 0.758 90 G N 2.183 110.664 108.800 -0.532 0.000 2.184 90 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 90 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 90 G C -0.162 174.217 174.900 -0.869 0.000 0.995 90 G CA -0.435 44.039 45.100 -1.043 0.000 0.651 90 G HN 0.537 nan 8.290 nan 0.000 0.511 91 E N -0.681 118.998 120.200 -0.869 0.000 2.244 91 E HA 0.781 5.131 4.350 0.000 0.000 0.266 91 E C -0.976 175.005 176.600 -1.031 0.000 0.914 91 E CA -0.804 55.194 56.400 -0.669 0.000 0.794 91 E CB 1.675 31.171 29.700 -0.340 0.000 1.210 91 E HN 0.163 nan 8.360 nan 0.000 0.414 92 F N -0.290 119.622 119.950 -0.063 0.000 2.643 92 F HA 0.432 4.959 4.527 0.000 0.000 0.314 92 F C -0.051 175.723 175.800 -0.043 0.000 1.096 92 F CA -0.820 57.179 58.000 -0.002 0.000 0.953 92 F CB 2.225 41.271 39.000 0.077 0.000 1.345 92 F HN 0.343 nan 8.300 nan 0.000 0.468 93 T N -0.553 114.125 114.554 0.205 0.000 2.907 93 T HA 0.640 4.990 4.350 0.000 0.000 0.292 93 T C -1.265 173.500 174.700 0.107 0.000 1.043 93 T CA -0.827 61.358 62.100 0.142 0.000 1.003 93 T CB 1.852 70.792 68.868 0.121 0.000 1.084 93 T HN 0.598 nan 8.240 nan 0.000 0.483 94 L N 2.818 124.071 121.223 0.051 0.000 2.369 94 L HA 0.561 4.901 4.340 0.000 0.000 0.279 94 L C 0.861 177.767 176.870 0.060 0.000 1.108 94 L CA 0.346 55.139 54.840 -0.078 0.000 0.852 94 L CB -0.202 41.606 42.059 -0.419 0.000 1.169 94 L HN 1.013 nan 8.230 nan 0.000 0.452 95 G N 2.506 111.382 108.800 0.127 0.000 2.398 95 G HA2 0.148 4.108 3.960 0.000 0.000 0.246 95 G HA3 0.148 4.108 3.960 0.000 0.000 0.246 95 G C 0.394 175.399 174.900 0.176 0.000 1.289 95 G CA 0.276 45.462 45.100 0.143 0.000 0.869 95 G HN 1.056 nan 8.290 nan 0.000 0.543 96 N N 0.523 119.310 118.700 0.145 0.000 2.727 96 N HA -0.216 4.524 4.740 0.000 0.000 0.251 96 N C 1.524 177.173 175.510 0.232 0.000 1.040 96 N CA 0.776 53.909 53.050 0.138 0.000 0.712 96 N CB -1.357 37.179 38.487 0.082 0.000 0.912 96 N HN 0.911 nan 8.380 nan 0.000 0.545 97 I N 0.246 120.944 120.570 0.213 0.000 2.208 97 I HA -0.102 4.068 4.170 0.000 0.000 0.245 97 I C 2.473 178.735 176.117 0.241 0.000 1.097 97 I CA 3.060 64.513 61.300 0.255 0.000 1.363 97 I CB -0.624 37.474 38.000 0.163 0.000 1.051 97 I HN 0.732 nan 8.210 nan 0.000 0.413 98 K N 0.129 120.613 120.400 0.140 0.000 2.152 98 K HA -0.176 4.144 4.320 0.000 0.000 0.206 98 K C 2.235 178.868 176.600 0.055 0.000 1.048 98 K CA 1.824 58.166 56.287 0.091 0.000 0.933 98 K CB -1.875 30.659 32.500 0.057 0.000 0.721 98 K HN 0.737 nan 8.250 nan 0.000 0.447 99 S N -0.583 115.114 115.700 -0.004 0.000 2.419 99 S HA -0.058 4.412 4.470 0.000 0.000 0.233 99 S C 0.791 175.260 174.600 -0.219 0.000 1.016 99 S CA 0.287 58.396 58.200 -0.152 0.000 0.974 99 S CB -0.631 62.399 63.200 -0.283 0.000 0.786 99 S HN 0.552 nan 8.310 nan 0.000 0.492 100 Y N 3.695 124.025 120.300 0.050 0.000 2.436 100 Y HA 0.452 5.002 4.550 0.000 0.000 0.343 100 Y C -2.391 173.558 175.900 0.081 0.000 1.008 100 Y CA -2.566 55.581 58.100 0.080 0.000 1.241 100 Y CB 0.135 38.654 38.460 0.098 0.000 1.153 100 Y HN 0.184 nan 8.280 nan 0.000 0.521 101 P HA 0.165 nan 4.420 nan 0.000 0.275 101 P C 0.914 178.299 177.300 0.143 0.000 1.227 101 P CA 0.519 63.695 63.100 0.126 0.000 0.781 101 P CB 1.211 32.965 31.700 0.089 0.000 0.906 102 G N 1.501 110.371 108.800 0.117 0.000 2.284 102 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 102 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 102 G C -0.105 174.876 174.900 0.134 0.000 0.997 102 G CA 0.045 45.214 45.100 0.114 0.000 0.621 102 G HN 0.576 nan 8.290 nan 0.000 0.534 103 L N 2.685 124.009 121.223 0.167 0.000 2.283 103 L HA 0.627 4.967 4.340 0.000 0.000 0.287 103 L C 1.758 178.724 176.870 0.160 0.000 1.073 103 L CA 1.191 56.142 54.840 0.185 0.000 0.822 103 L CB 1.187 43.382 42.059 0.227 0.000 1.186 103 L HN 0.363 nan 8.230 nan 0.000 0.436 104 T N -0.613 114.023 114.554 0.136 0.000 3.023 104 T HA 0.271 4.622 4.350 0.000 0.000 0.253 104 T C 0.578 175.346 174.700 0.112 0.000 1.038 104 T CA 0.337 62.504 62.100 0.111 0.000 0.962 104 T CB 0.037 68.954 68.868 0.082 0.000 1.018 104 T HN 0.495 nan 8.240 nan 0.000 0.521 105 S N -0.411 115.372 115.700 0.138 0.000 2.547 105 S HA 0.652 5.122 4.470 0.000 0.000 0.270 105 S C -2.407 172.316 174.600 0.205 0.000 1.150 105 S CA -0.743 57.538 58.200 0.136 0.000 0.850 105 S CB 1.891 65.141 63.200 0.084 0.000 1.118 105 S HN 0.377 nan 8.310 nan 0.000 0.461 106 Y N 2.246 122.573 120.300 0.045 0.000 2.474 106 Y HA 0.690 5.240 4.550 0.000 0.000 0.326 106 Y C -2.066 173.840 175.900 0.010 0.000 1.160 106 Y CA -0.725 57.393 58.100 0.031 0.000 1.056 106 Y CB 1.556 40.017 38.460 0.003 0.000 1.330 106 Y HN 0.819 nan 8.280 nan 0.000 0.447 107 L N 6.056 127.170 121.223 -0.182 0.000 2.505 107 L HA 0.815 5.155 4.340 0.000 0.000 0.266 107 L C -1.908 174.885 176.870 -0.129 0.000 0.954 107 L CA -0.618 54.188 54.840 -0.057 0.000 0.852 107 L CB 2.048 44.097 42.059 -0.016 0.000 1.282 107 L HN 0.396 nan 8.230 nan 0.000 0.403 108 V N 4.815 124.692 119.914 -0.061 0.000 2.581 108 V HA 0.689 4.809 4.120 0.000 0.000 0.303 108 V C -0.374 175.663 176.094 -0.095 0.000 1.041 108 V CA -0.669 61.536 62.300 -0.159 0.000 0.907 108 V CB 1.870 33.643 31.823 -0.082 0.000 0.994 108 V HN 0.781 nan 8.190 nan 0.000 0.442 109 R N 2.813 123.219 120.500 -0.156 0.000 2.515 109 R HA 0.573 4.913 4.340 0.000 0.000 0.291 109 R C -1.758 174.423 176.300 -0.198 0.000 1.046 109 R CA -0.499 55.516 56.100 -0.142 0.000 0.914 109 R CB 2.061 32.327 30.300 -0.056 0.000 1.191 109 R HN 0.548 nan 8.270 nan 0.000 0.435 110 V N 5.997 125.728 119.914 -0.306 0.000 2.415 110 V HA 0.020 4.140 4.120 0.000 0.000 0.267 110 V C 1.265 177.227 176.094 -0.220 0.000 1.042 110 V CA 0.065 62.166 62.300 -0.332 0.000 1.000 110 V CB 1.155 32.620 31.823 -0.597 0.000 1.015 110 V HN 0.707 nan 8.190 nan 0.000 0.478 111 V N 4.073 123.887 119.914 -0.166 0.000 2.302 111 V HA 0.158 4.278 4.120 0.000 0.000 0.243 111 V C 1.162 177.161 176.094 -0.158 0.000 1.036 111 V CA 1.841 64.035 62.300 -0.176 0.000 1.020 111 V CB -0.367 31.282 31.823 -0.290 0.000 0.657 111 V HN 0.981 nan 8.190 nan 0.000 0.453 112 S N -1.728 113.889 115.700 -0.139 0.000 2.536 112 S HA 0.698 5.168 4.470 0.000 0.000 0.271 112 S C -0.398 174.191 174.600 -0.019 0.000 1.134 112 S CA -0.043 58.114 58.200 -0.071 0.000 0.897 112 S CB 2.340 65.489 63.200 -0.086 0.000 1.094 112 S HN 0.134 nan 8.310 nan 0.000 0.473 113 T N 0.454 114.988 114.554 -0.032 0.000 2.977 113 T HA 0.521 4.871 4.350 0.000 0.000 0.345 113 T C -0.994 173.523 174.700 -0.305 0.000 1.562 113 T CA -0.171 61.854 62.100 -0.125 0.000 1.090 113 T CB 0.816 69.607 68.868 -0.128 0.000 1.383 113 T HN 0.917 nan 8.240 nan 0.000 0.484 114 N N 1.948 120.438 118.700 -0.350 0.000 2.177 114 N HA 0.177 4.917 4.740 0.000 0.000 0.218 114 N C 0.511 176.035 175.510 0.022 0.000 1.182 114 N CA -0.043 52.893 53.050 -0.190 0.000 0.882 114 N CB -0.406 37.979 38.487 -0.170 0.000 1.052 114 N HN 0.762 nan 8.380 nan 0.000 0.519 115 Y N -0.332 120.063 120.300 0.157 0.000 3.021 115 Y HA -0.347 4.203 4.550 -0.000 0.000 0.469 115 Y C 0.858 176.771 175.900 0.022 0.000 1.266 115 Y CA 1.565 59.778 58.100 0.188 0.000 2.486 115 Y CB -1.809 36.717 38.460 0.109 0.000 0.892 115 Y HN 0.485 nan 8.280 nan 0.000 0.506 116 N N 0.001 118.756 118.700 0.092 0.000 2.171 116 N HA 0.147 4.887 4.740 0.000 0.000 0.212 116 N C 1.183 176.665 175.510 -0.047 0.000 1.184 116 N CA 0.540 53.569 53.050 -0.035 0.000 0.888 116 N CB 1.015 39.495 38.487 -0.011 0.000 1.038 116 N HN 0.625 nan 8.380 nan 0.000 0.517 117 Q N 0.301 120.092 119.800 -0.016 0.000 2.474 117 Q HA 0.068 4.408 4.340 0.000 0.000 0.191 117 Q C -0.550 175.587 176.000 0.229 0.000 0.700 117 Q CA 0.325 56.157 55.803 0.049 0.000 0.849 117 Q CB 0.780 29.530 28.738 0.021 0.000 1.232 117 Q HN 0.548 nan 8.270 nan 0.000 0.563 118 H N -1.797 117.457 119.070 0.306 0.000 2.985 118 H HA 0.864 5.420 4.556 0.000 0.000 0.360 118 H C -1.477 173.945 175.328 0.156 0.000 1.221 118 H CA -0.732 55.490 56.048 0.292 0.000 1.121 118 H CB 1.883 31.729 29.762 0.138 0.000 1.854 118 H HN 0.206 nan 8.280 nan 0.000 0.551 119 A N 1.530 124.414 122.820 0.106 0.000 2.594 119 A HA 0.630 4.950 4.320 0.000 0.000 0.295 119 A C -1.402 176.146 177.584 -0.060 0.000 1.071 119 A CA -0.942 51.052 52.037 -0.072 0.000 0.685 119 A CB 1.667 20.386 19.000 -0.469 0.000 1.285 119 A HN 0.655 nan 8.150 nan 0.000 0.405 120 M N 2.065 121.628 119.600 -0.061 0.000 2.197 120 M HA 0.485 4.965 4.480 0.000 0.000 0.301 120 M C -1.446 174.791 176.300 -0.104 0.000 0.987 120 M CA -0.580 54.662 55.300 -0.096 0.000 0.921 120 M CB 1.912 34.448 32.600 -0.106 0.000 1.569 120 M HN 0.464 nan 8.290 nan 0.000 0.431 121 V N 3.509 123.355 119.914 -0.113 0.000 2.604 121 V HA 0.505 4.625 4.120 0.000 0.000 0.305 121 V C -1.159 174.867 176.094 -0.113 0.000 1.043 121 V CA -0.763 61.435 62.300 -0.170 0.000 0.888 121 V CB 2.210 33.904 31.823 -0.213 0.000 0.995 121 V HN 0.706 nan 8.190 nan 0.000 0.429 122 F N 5.046 124.791 119.950 -0.342 0.000 2.411 122 F HA 0.776 5.304 4.527 0.000 0.000 0.352 122 F C -1.031 174.538 175.800 -0.386 0.000 1.123 122 F CA -0.730 57.185 58.000 -0.142 0.000 1.044 122 F CB 0.859 39.866 39.000 0.011 0.000 1.135 122 F HN 0.358 nan 8.300 nan 0.000 0.461 123 F N 5.298 124.945 119.950 -0.505 0.000 2.495 123 F HA 0.507 5.034 4.527 0.000 0.000 0.327 123 F C -0.338 175.058 175.800 -0.675 0.000 1.103 123 F CA -0.937 56.797 58.000 -0.445 0.000 0.949 123 F CB 1.930 40.790 39.000 -0.233 0.000 1.142 123 F HN 0.311 nan 8.300 nan 0.000 0.457 124 K N 4.252 124.430 120.400 -0.370 0.000 2.637 124 K HA 0.337 4.657 4.320 0.000 0.000 0.248 124 K C -1.558 174.889 176.600 -0.255 0.000 0.971 124 K CA -0.699 55.453 56.287 -0.225 0.000 0.858 124 K CB 1.420 33.902 32.500 -0.030 0.000 1.170 124 K HN 0.834 nan 8.250 nan 0.000 0.443 125 K N 1.603 121.915 120.400 -0.147 0.000 2.259 125 K HA 0.491 4.811 4.320 0.000 0.000 0.249 125 K C -1.123 175.546 176.600 0.116 0.000 0.942 125 K CA -0.912 55.354 56.287 -0.034 0.000 0.816 125 K CB 2.089 34.622 32.500 0.054 0.000 1.155 125 K HN 0.123 nan 8.250 nan 0.000 0.428 126 V N 2.300 122.284 119.914 0.117 0.000 2.334 126 V HA 0.325 4.445 4.120 0.000 0.000 0.281 126 V C -0.619 175.568 176.094 0.154 0.000 1.016 126 V CA -0.615 61.746 62.300 0.102 0.000 0.832 126 V CB 0.814 32.668 31.823 0.051 0.000 0.999 126 V HN 0.925 nan 8.190 nan 0.000 0.439 127 S N 3.586 119.410 115.700 0.208 0.000 2.521 127 S HA 0.562 5.032 4.470 0.000 0.000 0.295 127 S C -0.221 174.483 174.600 0.172 0.000 1.098 127 S CA -0.593 57.733 58.200 0.212 0.000 0.999 127 S CB 1.680 65.035 63.200 0.259 0.000 1.034 127 S HN 0.752 nan 8.310 nan 0.000 0.483 128 Q N 2.153 122.027 119.800 0.124 0.000 2.435 128 Q HA -0.257 4.083 4.340 0.000 0.000 0.312 128 Q C -0.065 175.968 176.000 0.055 0.000 1.333 128 Q CA 0.832 56.687 55.803 0.088 0.000 0.883 128 Q CB -2.182 26.612 28.738 0.094 0.000 1.170 128 Q HN 1.023 nan 8.270 nan 0.000 0.443 129 N N -1.311 117.416 118.700 0.044 0.000 2.681 129 N HA -0.251 4.489 4.740 0.000 0.000 0.250 129 N C -0.864 174.624 175.510 -0.036 0.000 1.133 129 N CA 1.441 54.497 53.050 0.010 0.000 0.732 129 N CB -0.280 38.212 38.487 0.009 0.000 1.107 129 N HN 0.384 nan 8.380 nan 0.000 0.559 130 R N 0.781 121.241 120.500 -0.067 0.000 2.387 130 R HA 0.318 4.658 4.340 0.000 0.000 0.314 130 R C -0.414 175.657 176.300 -0.383 0.000 0.958 130 R CA -0.614 55.343 56.100 -0.237 0.000 0.846 130 R CB 1.525 31.650 30.300 -0.292 0.000 1.147 130 R HN 0.192 nan 8.270 nan 0.000 0.447 131 E N 3.393 123.383 120.200 -0.351 0.000 2.089 131 E HA 0.149 4.499 4.350 0.000 0.000 0.284 131 E C -1.154 175.272 176.600 -0.291 0.000 1.023 131 E CA -0.369 55.897 56.400 -0.224 0.000 0.819 131 E CB 0.555 30.194 29.700 -0.102 0.000 1.076 131 E HN 0.412 nan 8.360 nan 0.000 0.396 132 Y N 3.783 124.117 120.300 0.056 0.000 2.457 132 Y HA 0.490 5.041 4.550 0.000 0.000 0.333 132 Y C -0.156 175.813 175.900 0.116 0.000 1.119 132 Y CA -0.918 57.217 58.100 0.059 0.000 1.143 132 Y CB 1.081 39.527 38.460 -0.024 0.000 1.230 132 Y HN 0.438 nan 8.280 nan 0.000 0.469 133 F N -0.441 119.516 119.950 0.011 0.000 2.626 133 F HA 0.833 5.360 4.527 0.000 0.000 0.311 133 F C -1.561 174.147 175.800 -0.153 0.000 1.088 133 F CA -1.698 56.194 58.000 -0.180 0.000 0.949 133 F CB 2.022 40.882 39.000 -0.235 0.000 1.322 133 F HN 0.379 nan 8.300 nan 0.000 0.461 134 K N 2.339 122.574 120.400 -0.276 0.000 2.542 134 K HA 0.736 5.056 4.320 0.000 0.000 0.259 134 K C -2.327 174.287 176.600 0.024 0.000 0.932 134 K CA -0.655 55.525 56.287 -0.177 0.000 0.820 134 K CB 2.436 34.876 32.500 -0.100 0.000 1.345 134 K HN 0.862 nan 8.250 nan 0.000 0.432 135 I N 3.002 123.652 120.570 0.133 0.000 2.478 135 I HA 0.244 4.414 4.170 0.000 0.000 0.287 135 I C -0.424 175.918 176.117 0.376 0.000 1.042 135 I CA -0.790 60.715 61.300 0.342 0.000 1.067 135 I CB 2.171 40.428 38.000 0.428 0.000 1.233 135 I HN 0.664 nan 8.210 nan 0.000 0.431 136 T N 4.230 118.927 114.554 0.238 0.000 2.824 136 T HA 0.547 4.897 4.350 0.000 0.000 0.280 136 T C -0.470 174.044 174.700 -0.310 0.000 0.995 136 T CA -0.738 61.308 62.100 -0.090 0.000 1.009 136 T CB 1.968 70.617 68.868 -0.365 0.000 0.955 136 T HN 0.445 nan 8.240 nan 0.000 0.452 137 L N 4.141 125.002 121.223 -0.604 0.000 2.287 137 L HA 0.370 4.710 4.340 0.000 0.000 0.280 137 L C -1.046 175.694 176.870 -0.218 0.000 1.055 137 L CA -0.967 53.524 54.840 -0.581 0.000 0.863 137 L CB -0.071 41.370 42.059 -1.031 0.000 1.245 137 L HN 0.729 nan 8.230 nan 0.000 0.432 138 Y N 2.389 122.610 120.300 -0.132 0.000 2.319 138 Y HA 0.465 5.015 4.550 0.000 0.000 0.328 138 Y C 0.927 176.946 175.900 0.199 0.000 1.133 138 Y CA -0.906 57.170 58.100 -0.041 0.000 1.265 138 Y CB 1.628 39.822 38.460 -0.443 0.000 1.218 138 Y HN 0.490 nan 8.280 nan 0.000 0.508 139 G N 2.644 111.777 108.800 0.554 0.000 2.530 139 G HA2 0.417 4.377 3.960 0.000 0.000 0.316 139 G HA3 0.417 4.377 3.960 0.000 0.000 0.316 139 G C 0.326 175.512 174.900 0.477 0.000 1.298 139 G CA -0.768 44.618 45.100 0.478 0.000 0.948 139 G HN 0.570 nan 8.290 nan 0.000 0.486 140 R N 0.120 120.784 120.500 0.274 0.000 2.189 140 R HA 0.064 4.404 4.340 0.000 0.000 0.223 140 R C 1.554 177.950 176.300 0.160 0.000 1.092 140 R CA 1.627 57.709 56.100 -0.031 0.000 0.989 140 R CB -0.070 30.132 30.300 -0.163 0.000 0.876 140 R HN 0.695 nan 8.270 nan 0.000 0.457 141 T N -4.366 110.306 114.554 0.197 0.000 2.907 141 T HA 0.351 4.701 4.350 0.000 0.000 0.290 141 T C 0.458 175.115 174.700 -0.071 0.000 1.066 141 T CA -0.981 61.170 62.100 0.085 0.000 1.012 141 T CB 1.721 70.589 68.868 -0.000 0.000 1.184 141 T HN -0.125 nan 8.240 nan 0.000 0.522 142 K N 0.124 120.274 120.400 -0.418 0.000 2.362 142 K HA 0.037 4.357 4.320 0.000 0.000 0.200 142 K C 0.100 176.621 176.600 -0.131 0.000 1.046 142 K CA 0.991 57.035 56.287 -0.405 0.000 0.952 142 K CB -0.039 32.171 32.500 -0.483 0.000 0.753 142 K HN 0.614 nan 8.250 nan 0.000 0.466 143 E N -0.320 119.834 120.200 -0.077 0.000 2.227 143 E HA 0.600 4.950 4.350 0.000 0.000 0.268 143 E C -0.512 176.100 176.600 0.021 0.000 0.990 143 E CA -0.504 55.881 56.400 -0.026 0.000 0.856 143 E CB 1.375 31.057 29.700 -0.030 0.000 1.159 143 E HN 0.018 nan 8.360 nan 0.000 0.401 144 L N -0.453 120.784 121.223 0.024 0.000 2.518 144 L HA 0.763 5.103 4.340 0.000 0.000 0.257 144 L C 0.417 177.297 176.870 0.016 0.000 0.980 144 L CA -1.047 53.819 54.840 0.044 0.000 0.837 144 L CB 1.137 43.237 42.059 0.068 0.000 1.410 144 L HN 0.764 nan 8.230 nan 0.000 0.410 145 T N -1.720 112.847 114.554 0.021 0.000 2.734 145 T HA 0.293 4.643 4.350 0.000 0.000 0.314 145 T C 1.242 175.935 174.700 -0.012 0.000 1.057 145 T CA 0.580 62.683 62.100 0.005 0.000 1.047 145 T CB 0.479 69.355 68.868 0.013 0.000 0.991 145 T HN 1.005 nan 8.240 nan 0.000 0.540 146 S N -0.340 115.349 115.700 -0.018 0.000 2.387 146 S HA -0.072 4.398 4.470 0.000 0.000 0.226 146 S C 1.945 176.544 174.600 -0.003 0.000 1.026 146 S CA 0.863 59.047 58.200 -0.027 0.000 0.972 146 S CB -0.441 62.742 63.200 -0.027 0.000 0.814 146 S HN 0.831 nan 8.310 nan 0.000 0.477 147 E N 0.785 120.986 120.200 0.001 0.000 2.077 147 E HA -0.137 4.213 4.350 0.000 0.000 0.193 147 E C 1.918 178.523 176.600 0.009 0.000 0.989 147 E CA 0.914 57.318 56.400 0.007 0.000 0.800 147 E CB -0.096 29.605 29.700 0.001 0.000 0.746 147 E HN 0.416 nan 8.360 nan 0.000 0.452 148 L N 0.508 121.721 121.223 -0.016 0.000 2.027 148 L HA -0.183 4.157 4.340 0.000 0.000 0.206 148 L C 2.989 179.916 176.870 0.095 0.000 1.074 148 L CA 1.796 56.615 54.840 -0.035 0.000 0.745 148 L CB -0.639 41.348 42.059 -0.120 0.000 0.898 148 L HN 0.085 nan 8.230 nan 0.000 0.433 149 K N 0.027 120.495 120.400 0.115 0.000 2.089 149 K HA -0.247 4.073 4.320 0.000 0.000 0.210 149 K C 1.879 178.677 176.600 0.330 0.000 1.048 149 K CA 1.974 58.412 56.287 0.251 0.000 0.926 149 K CB -0.884 31.611 32.500 -0.008 0.000 0.714 149 K HN 0.415 nan 8.250 nan 0.000 0.448 150 E N 0.488 120.792 120.200 0.174 0.000 2.072 150 E HA -0.118 4.232 4.350 0.000 0.000 0.190 150 E C 2.045 178.749 176.600 0.172 0.000 0.982 150 E CA 1.243 57.736 56.400 0.156 0.000 0.803 150 E CB -0.303 29.447 29.700 0.083 0.000 0.755 150 E HN 0.649 nan 8.360 nan 0.000 0.453 151 N N 0.990 119.783 118.700 0.155 0.000 2.104 151 N HA -0.159 4.581 4.740 0.000 0.000 0.190 151 N C 1.591 177.249 175.510 0.247 0.000 1.024 151 N CA 0.766 53.907 53.050 0.153 0.000 0.853 151 N CB -0.676 37.863 38.487 0.087 0.000 1.008 151 N HN 0.164 nan 8.380 nan 0.000 0.424 152 F N 1.467 121.497 119.950 0.134 0.000 2.095 152 F HA -0.123 4.404 4.527 0.000 0.000 0.298 152 F C 1.937 177.859 175.800 0.203 0.000 1.104 152 F CA 1.198 59.304 58.000 0.175 0.000 1.232 152 F CB -0.026 39.078 39.000 0.173 0.000 0.987 152 F HN -0.042 nan 8.300 nan 0.000 0.475 153 I N 0.117 120.769 120.570 0.136 0.000 2.286 153 I HA -0.275 3.895 4.170 0.000 0.000 0.248 153 I C 2.423 178.542 176.117 0.005 0.000 1.115 153 I CA 1.352 62.662 61.300 0.017 0.000 1.392 153 I CB -0.766 37.330 38.000 0.160 0.000 1.065 153 I HN 0.189 nan 8.210 nan 0.000 0.418 154 R N 0.178 120.725 120.500 0.078 0.000 2.075 154 R HA -0.169 4.171 4.340 0.000 0.000 0.232 154 R C 2.356 178.707 176.300 0.084 0.000 1.126 154 R CA 1.517 57.663 56.100 0.076 0.000 0.963 154 R CB -0.432 29.928 30.300 0.101 0.000 0.858 154 R HN 0.226 nan 8.270 nan 0.000 0.435 155 F N 1.409 121.343 119.950 -0.026 0.000 2.146 155 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 155 F C 2.225 177.994 175.800 -0.052 0.000 1.096 155 F CA 1.338 59.325 58.000 -0.021 0.000 1.275 155 F CB -0.153 38.862 39.000 0.025 0.000 1.008 155 F HN -0.142 nan 8.300 nan 0.000 0.480 156 S N 0.354 115.976 115.700 -0.131 0.000 2.356 156 S HA -0.198 4.272 4.470 0.000 0.000 0.223 156 S C 1.897 176.398 174.600 -0.166 0.000 1.032 156 S CA 1.551 59.610 58.200 -0.235 0.000 1.005 156 S CB -0.321 62.625 63.200 -0.425 0.000 0.867 156 S HN 0.343 nan 8.310 nan 0.000 0.449 157 K N 1.332 121.660 120.400 -0.120 0.000 2.097 157 K HA -0.055 4.265 4.320 0.000 0.000 0.206 157 K C 2.486 179.030 176.600 -0.092 0.000 1.049 157 K CA 1.254 57.496 56.287 -0.073 0.000 0.933 157 K CB -0.322 32.156 32.500 -0.037 0.000 0.717 157 K HN 0.335 nan 8.250 nan 0.000 0.442 158 S N 1.152 116.773 115.700 -0.131 0.000 2.387 158 S HA -0.128 4.342 4.470 0.000 0.000 0.230 158 S C 1.524 175.992 174.600 -0.221 0.000 1.035 158 S CA 1.047 59.147 58.200 -0.166 0.000 1.014 158 S CB -0.190 62.900 63.200 -0.183 0.000 0.836 158 S HN 0.268 nan 8.310 nan 0.000 0.466 159 L N 0.742 121.804 121.223 -0.269 0.000 2.653 159 L HA 0.343 4.683 4.340 0.000 0.000 0.232 159 L C 1.588 178.423 176.870 -0.058 0.000 1.169 159 L CA 0.267 54.985 54.840 -0.202 0.000 0.951 159 L CB -0.578 41.374 42.059 -0.178 0.000 1.181 159 L HN 0.588 nan 8.230 nan 0.000 0.460 160 G N 0.660 109.429 108.800 -0.051 0.000 2.132 160 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 160 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 160 G C 0.039 174.952 174.900 0.022 0.000 0.989 160 G CA -0.327 44.765 45.100 -0.014 0.000 0.676 160 G HN 0.251 nan 8.290 nan 0.000 0.522 161 L N 2.122 123.355 121.223 0.018 0.000 2.276 161 L HA 0.444 4.784 4.340 0.000 0.000 0.286 161 L C -1.120 175.759 176.870 0.015 0.000 1.061 161 L CA -2.126 52.714 54.840 0.000 0.000 0.807 161 L CB 1.150 43.185 42.059 -0.040 0.000 1.177 161 L HN 0.003 nan 8.230 nan 0.000 0.429 162 P HA 0.123 nan 4.420 nan 0.000 0.279 162 P C 0.108 177.442 177.300 0.057 0.000 1.282 162 P CA -0.391 62.747 63.100 0.063 0.000 0.788 162 P CB 1.184 32.938 31.700 0.091 0.000 1.139 163 E N 0.245 120.467 120.200 0.037 0.000 2.110 163 E HA -0.186 4.164 4.350 0.000 0.000 0.193 163 E C 1.675 178.281 176.600 0.010 0.000 0.988 163 E CA 1.469 57.887 56.400 0.031 0.000 0.804 163 E CB -0.498 29.228 29.700 0.043 0.000 0.745 163 E HN 0.500 nan 8.360 nan 0.000 0.458 164 N N -0.037 118.650 118.700 -0.022 0.000 2.585 164 N HA -0.185 4.555 4.740 0.000 0.000 0.188 164 N C 0.606 175.975 175.510 -0.234 0.000 1.102 164 N CA 1.029 54.011 53.050 -0.113 0.000 0.920 164 N CB -0.198 38.200 38.487 -0.149 0.000 0.963 164 N HN 0.314 nan 8.380 nan 0.000 0.447 165 H N -0.310 118.732 119.070 -0.047 0.000 2.520 165 H HA 0.391 4.947 4.556 0.000 0.000 0.284 165 H C -0.031 175.231 175.328 -0.110 0.000 1.037 165 H CA -0.226 55.773 56.048 -0.080 0.000 1.168 165 H CB 0.876 30.582 29.762 -0.094 0.000 1.497 165 H HN 0.190 nan 8.280 nan 0.000 0.547 166 I N 1.170 121.725 120.570 -0.025 0.000 2.474 166 I HA 0.297 4.467 4.170 0.000 0.000 0.294 166 I C -0.437 175.623 176.117 -0.096 0.000 1.005 166 I CA -0.745 60.494 61.300 -0.102 0.000 1.113 166 I CB 2.673 40.595 38.000 -0.130 0.000 1.289 166 I HN -0.271 nan 8.210 nan 0.000 0.436 167 V N 5.954 125.766 119.914 -0.170 0.000 2.841 167 V HA 0.426 4.546 4.120 0.000 0.000 0.310 167 V C -1.204 174.693 176.094 -0.328 0.000 1.090 167 V CA -0.579 61.647 62.300 -0.122 0.000 0.930 167 V CB 2.466 34.276 31.823 -0.021 0.000 1.014 167 V HN 0.414 nan 8.190 nan 0.000 0.425 168 F N 4.039 124.061 119.950 0.119 0.000 2.443 168 F HA 0.482 5.009 4.527 -0.000 0.000 0.369 168 F C -2.131 173.709 175.800 0.066 0.000 1.090 168 F CA -2.120 55.934 58.000 0.089 0.000 1.129 168 F CB 1.174 40.223 39.000 0.082 0.000 1.367 168 F HN 0.291 nan 8.300 nan 0.000 0.465 169 P HA -0.047 nan 4.420 nan 0.000 0.264 169 P C -0.306 177.075 177.300 0.135 0.000 1.183 169 P CA -0.104 63.083 63.100 0.146 0.000 0.763 169 P CB 0.638 32.427 31.700 0.148 0.000 0.807 170 V N 2.849 122.831 119.914 0.113 0.000 2.555 170 V HA 0.317 4.437 4.120 0.000 0.000 0.286 170 V C -2.364 173.774 176.094 0.073 0.000 1.044 170 V CA -2.033 60.318 62.300 0.085 0.000 1.026 170 V CB 0.063 31.929 31.823 0.071 0.000 0.981 170 V HN 0.398 nan 8.190 nan 0.000 0.480 171 P HA 0.342 nan 4.420 nan 0.000 0.267 171 P C -0.244 177.067 177.300 0.020 0.000 1.200 171 P CA 0.265 63.369 63.100 0.007 0.000 0.772 171 P CB 0.368 32.043 31.700 -0.042 0.000 0.855 172 I N -1.929 118.651 120.570 0.016 0.000 3.279 172 I HA 0.523 4.693 4.170 0.000 0.000 0.315 172 I C -0.425 175.675 176.117 -0.027 0.000 1.187 172 I CA -0.779 60.526 61.300 0.009 0.000 0.953 172 I CB 2.351 40.383 38.000 0.053 0.000 1.279 172 I HN -0.049 nan 8.210 nan 0.000 0.465 173 D N 0.128 120.488 120.400 -0.067 0.000 2.454 173 D HA 0.116 4.756 4.640 0.000 0.000 0.214 173 D C -0.148 176.074 176.300 -0.131 0.000 1.088 173 D CA 0.549 54.503 54.000 -0.077 0.000 0.855 173 D CB 0.396 41.152 40.800 -0.073 0.000 1.025 173 D HN 0.489 nan 8.370 nan 0.000 0.502 174 Q N -0.570 119.070 119.800 -0.267 0.000 2.304 174 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 174 Q C 0.921 176.761 176.000 -0.266 0.000 0.965 174 Q CA -0.031 55.494 55.803 -0.464 0.000 0.898 174 Q CB 1.140 29.110 28.738 -1.281 0.000 1.196 174 Q HN 0.126 nan 8.270 nan 0.000 0.402 175 c N 0.314 118.822 118.600 -0.154 0.000 5.878 175 c HA -0.269 4.301 4.570 0.000 0.000 0.325 175 c C 1.518 175.622 174.090 0.024 0.000 2.413 175 c CA 1.052 57.356 56.329 -0.041 0.000 2.175 175 c CB -2.343 40.141 42.510 -0.044 0.000 3.211 175 c HN 0.994 nan 8.230 nan 0.000 0.277 176 I N -1.316 119.285 120.570 0.051 0.000 3.883 176 I HA 0.316 4.486 4.170 0.000 0.000 0.326 176 I C 0.260 176.461 176.117 0.141 0.000 1.283 176 I CA 0.483 61.852 61.300 0.115 0.000 1.161 176 I CB -0.154 37.974 38.000 0.214 0.000 1.012 176 I HN 0.247 nan 8.210 nan 0.000 0.421 177 D N 0.000 120.465 120.400 0.108 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.065 54.000 0.108 0.000 0.868 177 D CB 0.000 40.848 40.800 0.080 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683