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 1x8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FKITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcID 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.023 0.000 1.055 3 S CA 0.000 58.216 58.200 0.027 0.000 1.107 3 S CB 0.000 nan 63.200 nan 0.000 0.593 4 T N 2.455 117.022 114.554 0.022 0.000 3.170 4 T HA 0.764 5.114 4.350 0.000 0.000 0.315 4 T C -0.760 173.953 174.700 0.022 0.000 0.967 4 T CA 0.213 62.324 62.100 0.017 0.000 1.024 4 T CB 0.592 69.468 68.868 0.014 0.000 1.018 4 T HN 1.607 nan 8.240 nan 0.000 0.449 5 S N 3.105 118.816 115.700 0.020 0.000 2.569 5 S HA 0.849 5.319 4.470 0.000 0.000 0.280 5 S C -1.766 172.839 174.600 0.009 0.000 1.111 5 S CA -0.983 57.233 58.200 0.025 0.000 0.887 5 S CB 2.152 65.379 63.200 0.046 0.000 1.095 5 S HN 0.422 nan 8.310 nan 0.000 0.476 6 D N 0.999 121.407 120.400 0.014 0.000 2.505 6 D HA 0.693 5.333 4.640 0.000 0.000 0.249 6 D C -0.833 175.468 176.300 0.001 0.000 1.082 6 D CA -0.223 53.778 54.000 0.002 0.000 0.839 6 D CB 1.590 42.395 40.800 0.009 0.000 1.317 6 D HN 0.553 nan 8.370 nan 0.000 0.497 7 L N 1.550 122.759 121.223 -0.022 0.000 2.388 7 L HA 0.524 4.864 4.340 0.000 0.000 0.264 7 L C -0.038 176.816 176.870 -0.027 0.000 0.998 7 L CA -1.049 53.773 54.840 -0.030 0.000 0.817 7 L CB 2.270 44.287 42.059 -0.069 0.000 1.338 7 L HN 0.189 nan 8.230 nan 0.000 0.414 8 I N 3.317 123.861 120.570 -0.043 0.000 2.618 8 I HA 0.094 4.264 4.170 0.000 0.000 0.284 8 I C -1.916 174.277 176.117 0.127 0.000 1.146 8 I CA -1.242 60.059 61.300 0.002 0.000 1.425 8 I CB 0.769 38.731 38.000 -0.063 0.000 1.383 8 I HN 0.295 nan 8.210 nan 0.000 0.562 9 P HA 0.112 nan 4.420 nan 0.000 0.271 9 P C -0.729 176.560 177.300 -0.017 0.000 1.218 9 P CA -0.403 62.716 63.100 0.032 0.000 0.780 9 P CB 0.584 32.261 31.700 -0.038 0.000 0.901 10 A N 4.617 127.366 122.820 -0.118 0.000 2.483 10 A HA 0.361 4.681 4.320 0.000 0.000 0.238 10 A C -1.830 175.443 177.584 -0.517 0.000 1.070 10 A CA -0.752 50.964 52.037 -0.535 0.000 0.770 10 A CB -1.177 17.711 19.000 -0.187 0.000 1.008 10 A HN 0.454 nan 8.150 nan 0.000 0.497 11 P HA 0.342 nan 4.420 nan 0.000 0.279 11 P C -2.732 174.393 177.300 -0.292 0.000 1.252 11 P CA -1.465 61.379 63.100 -0.426 0.000 0.811 11 P CB 0.193 31.606 31.700 -0.479 0.000 1.035 12 P HA 0.100 nan 4.420 nan 0.000 0.271 12 P C 0.992 178.160 177.300 -0.219 0.000 1.218 12 P CA -0.316 62.679 63.100 -0.175 0.000 0.780 12 P CB 0.718 32.337 31.700 -0.135 0.000 0.901 13 L N 2.649 123.760 121.223 -0.187 0.000 2.189 13 L HA -0.200 4.140 4.340 0.000 0.000 0.214 13 L C 2.551 179.295 176.870 -0.211 0.000 1.097 13 L CA 2.337 57.043 54.840 -0.223 0.000 0.764 13 L CB -1.535 40.438 42.059 -0.142 0.000 0.900 13 L HN 0.518 nan 8.230 nan 0.000 0.436 14 S N -1.587 114.018 115.700 -0.159 0.000 2.555 14 S HA -0.122 4.348 4.470 0.000 0.000 0.230 14 S C 1.652 176.173 174.600 -0.131 0.000 0.978 14 S CA 0.567 58.691 58.200 -0.127 0.000 0.934 14 S CB -0.322 62.820 63.200 -0.096 0.000 0.766 14 S HN 0.463 nan 8.310 nan 0.000 0.533 15 K N 0.810 121.105 120.400 -0.174 0.000 2.387 15 K HA 0.277 4.597 4.320 0.000 0.000 0.198 15 K C -0.802 175.717 176.600 -0.134 0.000 1.022 15 K CA -0.025 56.174 56.287 -0.146 0.000 1.128 15 K CB 0.822 33.213 32.500 -0.181 0.000 0.853 15 K HN 0.241 nan 8.250 nan 0.000 0.523 16 V N 3.509 123.296 119.914 -0.213 0.000 2.304 16 V HA 0.216 4.337 4.120 0.000 0.000 0.278 16 V C -2.411 173.593 176.094 -0.149 0.000 1.018 16 V CA -2.121 60.048 62.300 -0.218 0.000 0.814 16 V CB 0.993 32.410 31.823 -0.678 0.000 1.021 16 V HN 0.035 nan 8.190 nan 0.000 0.440 17 P HA 0.288 nan 4.420 nan 0.000 0.272 17 P C -0.778 176.444 177.300 -0.131 0.000 1.230 17 P CA -0.436 62.597 63.100 -0.112 0.000 0.788 17 P CB 0.802 32.427 31.700 -0.124 0.000 0.949 18 L N 1.635 122.791 121.223 -0.112 0.000 2.307 18 L HA 0.421 4.761 4.340 0.000 0.000 0.284 18 L C -0.240 176.584 176.870 -0.075 0.000 1.023 18 L CA -0.900 53.874 54.840 -0.111 0.000 0.810 18 L CB 1.370 43.367 42.059 -0.104 0.000 1.231 18 L HN 0.188 nan 8.230 nan 0.000 0.423 19 Q N 3.460 123.222 119.800 -0.063 0.000 2.255 19 Q HA 0.129 4.469 4.340 0.000 0.000 0.280 19 Q C -0.754 175.290 176.000 0.073 0.000 1.068 19 Q CA 0.447 56.257 55.803 0.012 0.000 0.911 19 Q CB 0.402 29.183 28.738 0.072 0.000 1.157 19 Q HN 0.575 nan 8.270 nan 0.000 0.380 20 Q N 3.366 123.204 119.800 0.062 0.000 2.394 20 Q HA 0.105 4.445 4.340 0.000 0.000 0.248 20 Q C -0.154 175.928 176.000 0.136 0.000 0.992 20 Q CA 0.270 56.118 55.803 0.076 0.000 0.888 20 Q CB 0.526 29.291 28.738 0.045 0.000 1.257 20 Q HN 0.875 nan 8.270 nan 0.000 0.462 21 N N 1.012 119.789 118.700 0.128 0.000 2.714 21 N HA -0.254 4.486 4.740 0.000 0.000 0.253 21 N C -0.682 174.961 175.510 0.221 0.000 1.024 21 N CA 0.468 53.602 53.050 0.139 0.000 0.726 21 N CB -1.599 36.951 38.487 0.104 0.000 0.908 21 N HN 0.505 nan 8.380 nan 0.000 0.542 22 F N 1.387 121.403 119.950 0.111 0.000 2.538 22 F HA 0.041 4.568 4.527 0.000 0.000 0.371 22 F C 0.773 176.692 175.800 0.198 0.000 1.087 22 F CA 0.101 58.216 58.000 0.192 0.000 1.250 22 F CB 0.618 39.685 39.000 0.112 0.000 1.110 22 F HN 0.029 nan 8.300 nan 0.000 0.570 23 Q N 6.087 125.581 119.800 -0.510 0.000 2.430 23 Q HA 0.081 4.421 4.340 0.000 0.000 0.245 23 Q C 0.680 176.290 176.000 -0.650 0.000 1.021 23 Q CA -0.335 55.158 55.803 -0.517 0.000 0.867 23 Q CB 1.098 29.474 28.738 -0.602 0.000 1.210 23 Q HN 0.821 nan 8.270 nan 0.000 0.487 24 D N 2.348 122.584 120.400 -0.273 0.000 2.149 24 D HA -0.234 4.406 4.640 0.000 0.000 0.198 24 D C 1.027 177.457 176.300 0.217 0.000 0.990 24 D CA 1.491 55.575 54.000 0.140 0.000 0.839 24 D CB -0.034 40.975 40.800 0.349 0.000 0.948 24 D HN 0.423 nan 8.370 nan 0.000 0.460 25 N N 0.905 119.634 118.700 0.050 0.000 2.166 25 N HA -0.223 4.517 4.740 0.000 0.000 0.186 25 N C 1.615 177.146 175.510 0.036 0.000 1.019 25 N CA 1.286 54.373 53.050 0.062 0.000 0.856 25 N CB -0.880 37.603 38.487 -0.006 0.000 0.993 25 N HN 0.388 nan 8.380 nan 0.000 0.426 26 Q N -1.298 118.436 119.800 -0.111 0.000 2.435 26 Q HA 0.097 4.437 4.340 0.000 0.000 0.207 26 Q C 0.846 176.963 176.000 0.195 0.000 0.956 26 Q CA 0.247 55.964 55.803 -0.144 0.000 0.917 26 Q CB -0.129 28.229 28.738 -0.634 0.000 0.997 26 Q HN 0.431 nan 8.270 nan 0.000 0.497 27 F N 1.245 121.306 119.950 0.185 0.000 2.743 27 F HA 0.068 4.595 4.527 0.000 0.000 0.297 27 F C 0.829 176.824 175.800 0.324 0.000 1.131 27 F CA -0.132 58.126 58.000 0.429 0.000 1.426 27 F CB 0.507 39.774 39.000 0.446 0.000 1.116 27 F HN -0.052 nan 8.300 nan 0.000 0.583 28 Q N 0.610 120.569 119.800 0.266 0.000 2.614 28 Q HA 0.377 4.717 4.340 0.000 0.000 0.244 28 Q C 0.700 176.638 176.000 -0.104 0.000 1.097 28 Q CA 0.833 56.732 55.803 0.160 0.000 0.986 28 Q CB 0.114 28.983 28.738 0.219 0.000 1.308 28 Q HN 0.457 nan 8.270 nan 0.000 0.546 29 G N 0.424 109.179 108.800 -0.076 0.000 2.582 29 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 29 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 29 G C -1.222 173.502 174.900 -0.295 0.000 1.311 29 G CA -0.413 44.558 45.100 -0.215 0.000 0.915 29 G HN 0.576 nan 8.290 nan 0.000 0.528 30 K N -0.517 119.638 120.400 -0.408 0.000 2.143 30 K HA 0.575 4.895 4.320 0.000 0.000 0.272 30 K C -1.146 175.082 176.600 -0.620 0.000 1.001 30 K CA -0.714 55.324 56.287 -0.415 0.000 0.915 30 K CB 0.792 33.057 32.500 -0.392 0.000 1.047 30 K HN 0.488 nan 8.250 nan 0.000 0.458 31 W N 2.870 123.870 121.300 -0.500 0.000 2.883 31 W HA 0.322 4.982 4.660 0.000 0.000 0.335 31 W C -1.047 175.174 176.519 -0.497 0.000 1.083 31 W CA -0.740 56.276 57.345 -0.549 0.000 1.233 31 W CB 1.049 29.973 29.460 -0.894 0.000 1.412 31 W HN 0.429 nan 8.180 nan 0.000 0.490 32 Y N 1.223 121.571 120.300 0.080 0.000 2.320 32 Y HA 0.420 4.970 4.550 0.000 0.000 0.324 32 Y C 0.456 176.385 175.900 0.047 0.000 1.190 32 Y CA -1.015 57.093 58.100 0.014 0.000 1.215 32 Y CB 0.807 39.282 38.460 0.026 0.000 1.221 32 Y HN -0.010 nan 8.280 nan 0.000 0.486 33 V N 4.713 124.648 119.914 0.035 0.000 2.338 33 V HA 0.011 4.131 4.120 0.000 0.000 0.255 33 V C 0.779 176.857 176.094 -0.026 0.000 1.082 33 V CA -0.118 62.142 62.300 -0.068 0.000 0.951 33 V CB 0.263 31.727 31.823 -0.598 0.000 1.102 33 V HN 0.853 nan 8.190 nan 0.000 0.489 34 V N 2.971 122.906 119.914 0.036 0.000 3.235 34 V HA 0.491 4.611 4.120 0.000 0.000 0.259 34 V C 0.833 176.949 176.094 0.037 0.000 1.133 34 V CA 1.271 63.609 62.300 0.063 0.000 1.128 34 V CB 0.121 32.010 31.823 0.109 0.000 0.757 34 V HN 0.717 nan 8.190 nan 0.000 0.469 35 G N 0.226 108.885 108.800 -0.235 0.000 2.620 35 G HA2 0.646 4.606 3.960 0.000 0.000 0.301 35 G HA3 0.646 4.606 3.960 0.000 0.000 0.301 35 G C -2.121 172.529 174.900 -0.418 0.000 1.347 35 G CA -0.581 44.183 45.100 -0.561 0.000 0.971 35 G HN 0.428 nan 8.290 nan 0.000 0.488 36 L N 1.019 122.166 121.223 -0.126 0.000 2.505 36 L HA 0.879 5.220 4.340 0.000 0.000 0.266 36 L C -0.530 176.433 176.870 0.155 0.000 0.954 36 L CA -0.554 54.330 54.840 0.072 0.000 0.852 36 L CB 1.702 43.779 42.059 0.030 0.000 1.282 36 L HN 1.163 nan 8.230 nan 0.000 0.403 37 A N 2.801 125.737 122.820 0.193 0.000 2.515 37 A HA 1.042 5.362 4.320 0.000 0.000 0.298 37 A C -0.464 177.063 177.584 -0.093 0.000 1.059 37 A CA 0.068 52.107 52.037 0.003 0.000 0.698 37 A CB 1.786 20.689 19.000 -0.163 0.000 1.289 37 A HN 1.477 nan 8.150 nan 0.000 0.404 38 G N 0.216 108.898 108.800 -0.197 0.000 2.328 38 G HA2 0.421 4.381 3.960 0.000 0.000 0.295 38 G HA3 0.421 4.381 3.960 0.000 0.000 0.295 38 G C -0.168 174.466 174.900 -0.444 0.000 1.413 38 G CA 0.081 44.903 45.100 -0.464 0.000 0.817 38 G HN 1.173 nan 8.290 nan 0.000 0.546 39 N N -0.825 117.443 118.700 -0.719 0.000 2.494 39 N HA 0.218 4.958 4.740 0.000 0.000 0.182 39 N C 1.310 176.811 175.510 -0.014 0.000 1.076 39 N CA 1.310 54.127 53.050 -0.388 0.000 0.908 39 N CB 0.358 38.650 38.487 -0.325 0.000 0.967 39 N HN 0.882 nan 8.380 nan 0.000 0.449 40 A N -0.002 122.822 122.820 0.006 0.000 2.535 40 A HA 0.374 4.694 4.320 0.000 0.000 0.273 40 A C -0.041 177.536 177.584 -0.011 0.000 1.267 40 A CA -0.451 51.624 52.037 0.063 0.000 0.940 40 A CB 0.152 19.171 19.000 0.031 0.000 1.101 40 A HN 0.116 nan 8.150 nan 0.000 0.521 41 I N 1.564 122.133 120.570 -0.002 0.000 2.331 41 I HA 0.381 4.551 4.170 0.000 0.000 0.292 41 I C -0.778 175.238 176.117 -0.169 0.000 0.998 41 I CA -0.466 60.794 61.300 -0.066 0.000 1.267 41 I CB 1.240 39.203 38.000 -0.062 0.000 1.386 41 I HN -0.003 nan 8.210 nan 0.000 0.476 42 L N 5.591 126.701 121.223 -0.189 0.000 2.385 42 L HA 0.474 4.814 4.340 0.000 0.000 0.273 42 L C 0.664 177.442 176.870 -0.154 0.000 0.990 42 L CA -0.649 54.029 54.840 -0.269 0.000 0.821 42 L CB 1.598 43.525 42.059 -0.220 0.000 1.279 42 L HN 0.791 nan 8.230 nan 0.000 0.412 43 R N 1.576 121.991 120.500 -0.142 0.000 2.623 43 R HA 0.540 4.880 4.340 0.000 0.000 0.271 43 R C 0.253 176.521 176.300 -0.053 0.000 1.043 43 R CA 0.419 56.480 56.100 -0.065 0.000 1.083 43 R CB -0.611 29.665 30.300 -0.040 0.000 0.974 43 R HN 0.835 nan 8.270 nan 0.000 0.436 44 E N 0.465 120.649 120.200 -0.026 0.000 2.923 44 E HA 0.443 4.793 4.350 0.000 0.000 0.266 44 E C 0.704 177.302 176.600 -0.004 0.000 1.157 44 E CA 0.309 56.696 56.400 -0.021 0.000 0.795 44 E CB 0.031 29.716 29.700 -0.026 0.000 1.454 44 E HN 0.995 nan 8.360 nan 0.000 0.386 45 D N 0.697 121.097 120.400 0.000 0.000 2.221 45 D HA -0.138 4.502 4.640 0.000 0.000 0.204 45 D C 2.115 178.420 176.300 0.009 0.000 0.982 45 D CA 2.590 56.596 54.000 0.010 0.000 0.857 45 D CB -0.559 40.246 40.800 0.009 0.000 0.934 45 D HN 0.748 nan 8.370 nan 0.000 0.475 46 K N -0.124 120.277 120.400 0.002 0.000 2.007 46 K HA 0.030 4.350 4.320 0.000 0.000 0.206 46 K C 1.363 177.966 176.600 0.004 0.000 1.047 46 K CA 1.466 57.755 56.287 0.002 0.000 0.937 46 K CB -0.184 nan 32.500 nan 0.000 0.718 46 K HN 0.429 nan 8.250 nan 0.000 0.438 47 D N 0.521 120.921 120.400 0.001 0.000 2.551 47 D HA 0.235 4.875 4.640 0.000 0.000 0.294 47 D C -2.652 173.653 176.300 0.008 0.000 1.201 47 D CA -2.444 51.558 54.000 0.002 0.000 0.941 47 D CB 0.608 41.404 40.800 -0.008 0.000 0.995 47 D HN 0.248 nan 8.370 nan 0.000 0.502 48 P HA -0.037 nan 4.420 nan 0.000 0.264 48 P C -0.041 177.281 177.300 0.038 0.000 1.179 48 P CA -0.094 63.025 63.100 0.031 0.000 0.763 48 P CB 0.671 32.397 31.700 0.043 0.000 0.806 49 Q N 2.624 122.449 119.800 0.042 0.000 2.330 49 Q HA 0.061 4.401 4.340 0.000 0.000 0.279 49 Q C -0.435 175.618 176.000 0.089 0.000 1.024 49 Q CA 0.588 56.423 55.803 0.054 0.000 0.900 49 Q CB 0.352 29.121 28.738 0.052 0.000 1.221 49 Q HN 0.239 nan 8.270 nan 0.000 0.396 50 K N 3.720 124.184 120.400 0.106 0.000 2.143 50 K HA 0.235 4.556 4.320 0.000 0.000 0.272 50 K C -0.097 176.619 176.600 0.194 0.000 1.001 50 K CA -0.539 55.832 56.287 0.140 0.000 0.915 50 K CB 0.997 33.593 32.500 0.162 0.000 1.047 50 K HN 0.737 nan 8.250 nan 0.000 0.458 51 M N 4.005 123.702 119.600 0.162 0.000 2.250 51 M HA 0.007 4.487 4.480 0.000 0.000 0.337 51 M C -0.992 175.461 176.300 0.255 0.000 1.161 51 M CA 0.546 55.941 55.300 0.158 0.000 1.088 51 M CB 0.212 32.864 32.600 0.086 0.000 1.639 51 M HN 0.610 nan 8.290 nan 0.000 0.447 52 Y N 2.406 122.779 120.300 0.122 0.000 2.698 52 Y HA 0.928 5.478 4.550 0.000 0.000 0.332 52 Y C -1.383 174.602 175.900 0.143 0.000 1.119 52 Y CA -1.210 56.954 58.100 0.108 0.000 1.109 52 Y CB 0.824 39.312 38.460 0.045 0.000 1.308 52 Y HN 0.749 nan 8.280 nan 0.000 0.499 53 A N 0.227 123.162 122.820 0.190 0.000 2.469 53 A HA 0.840 5.160 4.320 0.000 0.000 0.299 53 A C -1.273 176.348 177.584 0.061 0.000 1.098 53 A CA -0.823 51.218 52.037 0.008 0.000 0.737 53 A CB 1.540 20.480 19.000 -0.100 0.000 1.312 53 A HN 0.770 nan 8.150 nan 0.000 0.414 54 T N 1.379 115.909 114.554 -0.041 0.000 2.879 54 T HA 0.535 4.885 4.350 0.000 0.000 0.290 54 T C -0.898 173.778 174.700 -0.040 0.000 0.993 54 T CA 0.039 62.138 62.100 -0.002 0.000 0.975 54 T CB 0.615 69.537 68.868 0.089 0.000 0.981 54 T HN 0.407 nan 8.240 nan 0.000 0.439 55 I N 3.398 123.916 120.570 -0.087 0.000 2.339 55 I HA 0.353 4.523 4.170 0.000 0.000 0.290 55 I C -0.801 175.231 176.117 -0.141 0.000 0.994 55 I CA -0.577 60.683 61.300 -0.066 0.000 1.191 55 I CB 0.762 38.724 38.000 -0.063 0.000 1.343 55 I HN 0.609 nan 8.210 nan 0.000 0.458 56 Y N 5.232 125.459 120.300 -0.122 0.000 2.367 56 Y HA 0.425 4.975 4.550 0.000 0.000 0.342 56 Y C 0.261 176.173 175.900 0.020 0.000 0.979 56 Y CA -0.602 57.408 58.100 -0.151 0.000 1.161 56 Y CB 0.985 39.211 38.460 -0.390 0.000 1.155 56 Y HN 0.427 nan 8.280 nan 0.000 0.503 57 E N 4.675 125.020 120.200 0.242 0.000 2.165 57 E HA 0.266 4.616 4.350 0.000 0.000 0.266 57 E C -0.905 175.931 176.600 0.393 0.000 0.889 57 E CA -0.711 55.844 56.400 0.258 0.000 0.756 57 E CB 2.657 32.429 29.700 0.120 0.000 1.131 57 E HN 0.633 nan 8.360 nan 0.000 0.411 58 L N 3.416 124.864 121.223 0.375 0.000 2.360 58 L HA 0.150 4.490 4.340 0.000 0.000 0.276 58 L C 0.524 177.465 176.870 0.118 0.000 1.121 58 L CA 0.214 55.178 54.840 0.206 0.000 0.845 58 L CB 0.409 42.549 42.059 0.135 0.000 1.143 58 L HN 0.264 nan 8.230 nan 0.000 0.452 59 K N 2.117 122.567 120.400 0.084 0.000 2.127 59 K HA 0.112 4.432 4.320 0.000 0.000 0.240 59 K C 0.629 177.258 176.600 0.048 0.000 1.024 59 K CA -0.681 55.645 56.287 0.065 0.000 0.918 59 K CB 0.831 33.371 32.500 0.066 0.000 1.108 59 K HN 0.332 nan 8.250 nan 0.000 0.485 60 E N 1.535 121.759 120.200 0.041 0.000 2.085 60 E HA -0.218 4.132 4.350 0.000 0.000 0.194 60 E C 1.010 177.630 176.600 0.034 0.000 0.994 60 E CA 1.902 58.322 56.400 0.034 0.000 0.801 60 E CB -0.196 29.521 29.700 0.029 0.000 0.743 60 E HN 0.666 nan 8.360 nan 0.000 0.453 61 D N -0.324 120.099 120.400 0.039 0.000 2.371 61 D HA -0.139 4.502 4.640 0.000 0.000 0.234 61 D C 0.063 176.389 176.300 0.044 0.000 1.049 61 D CA 0.420 54.445 54.000 0.042 0.000 0.907 61 D CB 0.043 40.872 40.800 0.048 0.000 0.891 61 D HN 0.002 nan 8.370 nan 0.000 0.531 62 K N -1.319 119.101 120.400 0.033 0.000 3.446 62 K HA -0.137 4.183 4.320 0.000 0.000 0.312 62 K C -0.115 176.484 176.600 -0.002 0.000 1.329 62 K CA 0.441 56.735 56.287 0.011 0.000 0.935 62 K CB -2.634 29.885 32.500 0.032 0.000 1.281 62 K HN 0.265 nan 8.250 nan 0.000 0.457 63 S N -0.495 115.233 115.700 0.046 0.000 2.652 63 S HA 0.579 5.050 4.470 0.000 0.000 0.270 63 S C -0.091 174.554 174.600 0.076 0.000 1.243 63 S CA -0.515 57.752 58.200 0.111 0.000 0.999 63 S CB 0.625 63.919 63.200 0.156 0.000 0.973 63 S HN 0.188 nan 8.310 nan 0.000 0.544 64 Y N 1.220 121.664 120.300 0.241 0.000 2.387 64 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 64 Y C 0.855 176.774 175.900 0.031 0.000 1.067 64 Y CA -0.649 57.545 58.100 0.158 0.000 1.114 64 Y CB 1.008 39.578 38.460 0.184 0.000 1.208 64 Y HN 0.513 nan 8.280 nan 0.000 0.458 65 N N 2.118 120.929 118.700 0.184 0.000 2.422 65 N HA 0.321 5.061 4.740 0.000 0.000 0.266 65 N C -1.698 173.740 175.510 -0.120 0.000 1.007 65 N CA -0.093 52.973 53.050 0.028 0.000 0.941 65 N CB 1.261 39.771 38.487 0.038 0.000 1.115 65 N HN 0.321 nan 8.380 nan 0.000 0.492 66 V N 2.939 122.678 119.914 -0.291 0.000 2.384 66 V HA 0.360 4.480 4.120 0.000 0.000 0.287 66 V C -0.001 175.918 176.094 -0.293 0.000 1.020 66 V CA -0.509 61.466 62.300 -0.541 0.000 0.850 66 V CB 1.533 32.698 31.823 -1.097 0.000 0.987 66 V HN 0.547 nan 8.190 nan 0.000 0.436 67 T N 3.378 117.809 114.554 -0.205 0.000 2.809 67 T HA 0.449 4.799 4.350 0.000 0.000 0.284 67 T C -0.127 174.591 174.700 0.029 0.000 0.992 67 T CA -0.362 61.723 62.100 -0.025 0.000 0.957 67 T CB 1.484 70.369 68.868 0.028 0.000 0.942 67 T HN 0.558 nan 8.240 nan 0.000 0.439 68 S N 1.862 117.638 115.700 0.128 0.000 2.509 68 S HA 0.732 5.203 4.470 0.000 0.000 0.297 68 S C -0.707 174.026 174.600 0.221 0.000 1.118 68 S CA -0.671 57.627 58.200 0.163 0.000 1.074 68 S CB 1.695 64.961 63.200 0.110 0.000 1.038 68 S HN 0.583 nan 8.310 nan 0.000 0.498 69 V N 5.322 125.339 119.914 0.172 0.000 2.638 69 V HA 0.699 4.819 4.120 0.000 0.000 0.306 69 V C -1.964 174.170 176.094 0.067 0.000 1.052 69 V CA -0.651 61.658 62.300 0.015 0.000 0.885 69 V CB 1.419 33.184 31.823 -0.097 0.000 0.999 69 V HN 0.662 nan 8.190 nan 0.000 0.424 70 L N 5.897 127.130 121.223 0.018 0.000 2.327 70 L HA 0.616 4.956 4.340 0.000 0.000 0.258 70 L C -0.642 176.306 176.870 0.131 0.000 1.024 70 L CA -0.885 54.015 54.840 0.100 0.000 0.825 70 L CB 1.466 43.538 42.059 0.022 0.000 1.386 70 L HN 0.701 nan 8.230 nan 0.000 0.417 71 F N 0.984 120.933 119.950 -0.001 0.000 2.411 71 F HA 0.765 5.292 4.527 0.000 0.000 0.352 71 F C 0.137 175.938 175.800 0.001 0.000 1.123 71 F CA -0.365 57.630 58.000 -0.008 0.000 1.044 71 F CB 0.716 39.723 39.000 0.012 0.000 1.135 71 F HN 0.688 nan 8.300 nan 0.000 0.461 72 R N 4.185 124.501 120.500 -0.306 0.000 2.536 72 R HA 0.442 4.782 4.340 0.000 0.000 0.269 72 R C -0.114 175.991 176.300 -0.324 0.000 1.113 72 R CA -0.713 55.196 56.100 -0.320 0.000 0.948 72 R CB 0.830 31.067 30.300 -0.106 0.000 1.237 72 R HN 0.768 nan 8.270 nan 0.000 0.441 73 K N 1.529 121.728 120.400 -0.335 0.000 3.150 73 K HA -0.231 4.090 4.320 0.000 0.000 0.267 73 K C 0.011 176.483 176.600 -0.213 0.000 1.028 73 K CA 1.390 57.547 56.287 -0.218 0.000 0.753 73 K CB -1.586 30.843 32.500 -0.118 0.000 1.288 73 K HN 0.955 nan 8.250 nan 0.000 0.473 74 K N -2.446 117.723 120.400 -0.385 0.000 3.426 74 K HA -0.289 4.031 4.320 0.000 0.000 0.315 74 K C -0.228 176.472 176.600 0.166 0.000 1.293 74 K CA 1.841 58.075 56.287 -0.089 0.000 0.955 74 K CB -0.775 31.741 32.500 0.026 0.000 1.238 74 K HN 0.430 nan 8.250 nan 0.000 0.441 75 K N 0.005 120.437 120.400 0.053 0.000 2.350 75 K HA 0.455 4.775 4.320 0.000 0.000 0.241 75 K C -0.503 176.208 176.600 0.184 0.000 0.994 75 K CA -0.853 55.520 56.287 0.144 0.000 0.839 75 K CB 2.165 34.697 32.500 0.054 0.000 1.244 75 K HN -0.004 nan 8.250 nan 0.000 0.443 76 c N 1.887 120.558 118.600 0.119 0.000 2.325 76 c HA 0.327 4.897 4.570 0.000 0.000 0.347 76 c C -0.510 173.464 174.090 -0.193 0.000 1.263 76 c CA -0.828 55.469 56.329 -0.052 0.000 1.806 76 c CB -0.430 41.988 42.510 -0.153 0.000 2.405 76 c HN 0.584 nan 8.230 nan 0.000 0.537 77 D N 1.789 122.066 120.400 -0.205 0.000 2.217 77 D HA 0.401 5.041 4.640 0.000 0.000 0.243 77 D C -0.801 175.398 176.300 -0.168 0.000 1.054 77 D CA -0.054 53.875 54.000 -0.119 0.000 0.838 77 D CB 0.943 41.774 40.800 0.052 0.000 1.162 77 D HN 0.468 nan 8.370 nan 0.000 0.472 78 Y N 0.552 120.868 120.300 0.027 0.000 2.360 78 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 78 Y C -0.398 175.516 175.900 0.024 0.000 1.039 78 Y CA -0.787 57.364 58.100 0.086 0.000 1.109 78 Y CB 1.306 39.776 38.460 0.016 0.000 1.201 78 Y HN 0.254 nan 8.280 nan 0.000 0.458 79 W N 4.576 125.945 121.300 0.114 0.000 2.600 79 W HA 0.726 5.386 4.660 0.000 0.000 0.325 79 W C -1.209 175.325 176.519 0.024 0.000 1.034 79 W CA -0.686 56.686 57.345 0.044 0.000 1.226 79 W CB 1.217 30.677 29.460 -0.000 0.000 1.379 79 W HN 0.215 nan 8.180 nan 0.000 0.466 80 I N 3.551 124.244 120.570 0.204 0.000 2.509 80 I HA 0.597 4.767 4.170 0.000 0.000 0.293 80 I C -0.026 176.146 176.117 0.093 0.000 1.020 80 I CA -1.074 60.283 61.300 0.094 0.000 1.088 80 I CB 1.932 39.955 38.000 0.038 0.000 1.267 80 I HN 0.382 nan 8.210 nan 0.000 0.430 81 R N 2.200 122.707 120.500 0.012 0.000 2.781 81 R HA 0.637 4.977 4.340 0.000 0.000 0.269 81 R C -1.355 174.927 176.300 -0.030 0.000 1.025 81 R CA -0.760 55.366 56.100 0.043 0.000 0.914 81 R CB 2.539 32.884 30.300 0.076 0.000 1.236 81 R HN 0.451 nan 8.270 nan 0.000 0.465 82 T N 1.538 116.149 114.554 0.095 0.000 2.779 82 T HA 0.493 4.843 4.350 0.000 0.000 0.280 82 T C -1.009 173.918 174.700 0.377 0.000 0.987 82 T CA -0.309 61.881 62.100 0.150 0.000 0.966 82 T CB 0.392 69.357 68.868 0.162 0.000 0.933 82 T HN 0.219 nan 8.240 nan 0.000 0.442 83 F N 3.258 123.330 119.950 0.203 0.000 2.411 83 F HA 0.518 5.045 4.527 0.000 0.000 0.352 83 F C 0.522 176.543 175.800 0.369 0.000 1.123 83 F CA -1.215 56.958 58.000 0.289 0.000 1.044 83 F CB 1.536 40.683 39.000 0.245 0.000 1.135 83 F HN 0.281 nan 8.300 nan 0.000 0.461 84 V N 2.380 122.613 119.914 0.531 0.000 2.483 84 V HA 0.545 4.665 4.120 0.000 0.000 0.295 84 V C -2.781 173.548 176.094 0.391 0.000 1.035 84 V CA -3.105 59.431 62.300 0.393 0.000 0.896 84 V CB 1.325 33.291 31.823 0.238 0.000 0.986 84 V HN 0.429 nan 8.190 nan 0.000 0.447 85 P HA 0.175 nan 4.420 nan 0.000 0.261 85 P C 0.548 177.780 177.300 -0.112 0.000 1.173 85 P CA 1.114 64.183 63.100 -0.052 0.000 0.760 85 P CB 0.442 32.136 31.700 -0.009 0.000 0.783 86 G N 1.395 110.027 108.800 -0.279 0.000 2.882 86 G HA2 0.198 4.158 3.960 0.000 0.000 0.164 86 G HA3 0.198 4.158 3.960 0.000 0.000 0.164 86 G C 1.230 176.043 174.900 -0.145 0.000 1.429 86 G CA 0.234 45.235 45.100 -0.165 0.000 1.059 86 G HN 0.440 nan 8.290 nan 0.000 0.581 87 S N -1.038 114.586 115.700 -0.127 0.000 2.406 87 S HA 0.038 4.508 4.470 0.000 0.000 0.228 87 S C 0.890 175.426 174.600 -0.107 0.000 1.020 87 S CA 1.285 59.428 58.200 -0.095 0.000 0.965 87 S CB -0.379 62.778 63.200 -0.073 0.000 0.798 87 S HN 0.758 nan 8.310 nan 0.000 0.488 88 Q N 0.041 119.749 119.800 -0.154 0.000 2.456 88 Q HA 0.619 4.959 4.340 0.000 0.000 0.283 88 Q C -3.419 172.456 176.000 -0.209 0.000 1.084 88 Q CA -2.933 52.787 55.803 -0.139 0.000 0.801 88 Q CB 0.730 29.403 28.738 -0.108 0.000 1.434 88 Q HN -0.046 nan 8.270 nan 0.000 0.419 89 P HA 0.053 nan 4.420 nan 0.000 0.260 89 P C 0.507 177.673 177.300 -0.224 0.000 1.185 89 P CA 1.603 64.662 63.100 -0.067 0.000 0.763 89 P CB 0.233 31.996 31.700 0.105 0.000 0.776 90 G N 1.734 110.152 108.800 -0.637 0.000 2.179 90 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 90 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 90 G C -0.098 174.334 174.900 -0.781 0.000 0.990 90 G CA -0.404 44.023 45.100 -1.120 0.000 0.646 90 G HN 0.543 nan 8.290 nan 0.000 0.517 91 E N -0.815 118.847 120.200 -0.896 0.000 2.227 91 E HA 0.761 5.111 4.350 0.000 0.000 0.268 91 E C -0.966 175.030 176.600 -1.007 0.000 0.907 91 E CA -0.732 55.288 56.400 -0.635 0.000 0.786 91 E CB 1.457 30.938 29.700 -0.365 0.000 1.191 91 E HN 0.129 nan 8.360 nan 0.000 0.411 92 F N -0.428 119.441 119.950 -0.135 0.000 2.662 92 F HA 0.427 4.954 4.527 0.000 0.000 0.312 92 F C 0.238 176.004 175.800 -0.057 0.000 1.113 92 F CA -0.720 57.247 58.000 -0.056 0.000 0.951 92 F CB 2.146 41.141 39.000 -0.009 0.000 1.344 92 F HN 0.246 nan 8.300 nan 0.000 0.462 93 T N 0.753 115.432 114.554 0.209 0.000 2.888 93 T HA 0.682 5.032 4.350 0.000 0.000 0.288 93 T C -1.753 173.086 174.700 0.232 0.000 1.063 93 T CA -0.574 61.638 62.100 0.186 0.000 1.010 93 T CB 1.379 70.323 68.868 0.127 0.000 1.214 93 T HN 0.555 nan 8.240 nan 0.000 0.533 94 L N 2.350 123.683 121.223 0.184 0.000 2.292 94 L HA 0.719 5.059 4.340 0.000 0.000 0.284 94 L C 0.709 177.642 176.870 0.104 0.000 1.065 94 L CA 0.105 54.993 54.840 0.081 0.000 0.806 94 L CB 0.641 42.516 42.059 -0.307 0.000 1.175 94 L HN 0.761 nan 8.230 nan 0.000 0.431 95 G N 2.272 111.172 108.800 0.168 0.000 2.467 95 G HA2 0.359 4.319 3.960 0.000 0.000 0.257 95 G HA3 0.359 4.319 3.960 0.000 0.000 0.257 95 G C 0.400 175.398 174.900 0.163 0.000 1.227 95 G CA 0.142 45.336 45.100 0.156 0.000 0.835 95 G HN 1.453 nan 8.290 nan 0.000 0.556 96 N N -0.228 118.566 118.700 0.157 0.000 2.727 96 N HA -0.239 4.501 4.740 0.000 0.000 0.249 96 N C 1.547 177.227 175.510 0.283 0.000 1.048 96 N CA 1.117 54.283 53.050 0.193 0.000 0.714 96 N CB -2.004 36.599 38.487 0.193 0.000 0.959 96 N HN 1.090 nan 8.380 nan 0.000 0.544 97 I N -1.339 119.323 120.570 0.154 0.000 2.315 97 I HA -0.239 3.931 4.170 0.000 0.000 0.251 97 I C 2.868 179.129 176.117 0.241 0.000 1.125 97 I CA 2.959 64.308 61.300 0.083 0.000 1.392 97 I CB -0.400 37.618 38.000 0.031 0.000 1.065 97 I HN 0.841 nan 8.210 nan 0.000 0.424 98 K N 0.638 121.152 120.400 0.190 0.000 2.059 98 K HA -0.290 4.030 4.320 0.000 0.000 0.212 98 K C 2.033 178.742 176.600 0.182 0.000 1.050 98 K CA 2.219 58.600 56.287 0.157 0.000 0.927 98 K CB -1.958 nan 32.500 nan 0.000 0.714 98 K HN 0.733 nan 8.250 nan 0.000 0.447 99 S N -0.695 115.118 115.700 0.188 0.000 2.584 99 S HA 0.015 4.485 4.470 0.000 0.000 0.240 99 S C 0.003 174.555 174.600 -0.081 0.000 0.975 99 S CA 0.219 58.422 58.200 0.005 0.000 0.949 99 S CB -0.690 62.412 63.200 -0.162 0.000 0.761 99 S HN 0.501 nan 8.310 nan 0.000 0.536 100 Y N 1.594 121.914 120.300 0.034 0.000 2.328 100 Y HA 0.564 5.114 4.550 0.000 0.000 0.333 100 Y C -2.788 173.139 175.900 0.046 0.000 0.958 100 Y CA -3.596 54.528 58.100 0.041 0.000 1.167 100 Y CB 0.656 39.143 38.460 0.045 0.000 1.151 100 Y HN 0.038 nan 8.280 nan 0.000 0.470 101 P HA 0.245 nan 4.420 nan 0.000 0.271 101 P C 0.846 178.221 177.300 0.126 0.000 1.233 101 P CA 0.610 63.780 63.100 0.118 0.000 0.764 101 P CB 0.784 32.530 31.700 0.077 0.000 0.825 102 G N 2.107 110.974 108.800 0.110 0.000 2.176 102 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 102 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 102 G C -0.414 174.555 174.900 0.115 0.000 0.986 102 G CA -0.386 44.777 45.100 0.105 0.000 0.643 102 G HN 0.564 nan 8.290 nan 0.000 0.522 103 L N 2.408 123.705 121.223 0.123 0.000 2.265 103 L HA 0.738 5.078 4.340 0.000 0.000 0.289 103 L C 1.496 178.422 176.870 0.093 0.000 1.033 103 L CA 0.777 55.683 54.840 0.110 0.000 0.814 103 L CB 1.458 43.562 42.059 0.075 0.000 1.203 103 L HN 0.348 nan 8.230 nan 0.000 0.423 104 T N -1.047 113.562 114.554 0.092 0.000 2.990 104 T HA 0.300 4.650 4.350 0.000 0.000 0.250 104 T C 0.426 175.173 174.700 0.079 0.000 1.041 104 T CA 0.437 62.584 62.100 0.077 0.000 1.010 104 T CB -0.056 68.850 68.868 0.064 0.000 1.003 104 T HN 0.606 nan 8.240 nan 0.000 0.499 105 S N -0.266 115.494 115.700 0.099 0.000 2.537 105 S HA 0.666 5.136 4.470 0.000 0.000 0.271 105 S C -1.929 172.776 174.600 0.174 0.000 1.148 105 S CA -0.953 57.311 58.200 0.107 0.000 0.868 105 S CB 2.003 65.244 63.200 0.068 0.000 1.115 105 S HN 0.339 nan 8.310 nan 0.000 0.461 106 Y N 1.595 121.898 120.300 0.004 0.000 2.401 106 Y HA 0.694 5.244 4.550 0.000 0.000 0.330 106 Y C -1.855 174.037 175.900 -0.014 0.000 1.071 106 Y CA -0.815 57.283 58.100 -0.003 0.000 1.049 106 Y CB 1.585 40.029 38.460 -0.027 0.000 1.239 106 Y HN 1.020 nan 8.280 nan 0.000 0.437 107 L N 6.609 127.664 121.223 -0.280 0.000 2.408 107 L HA 0.908 5.248 4.340 0.000 0.000 0.268 107 L C -1.953 174.743 176.870 -0.290 0.000 0.986 107 L CA -0.691 54.056 54.840 -0.154 0.000 0.820 107 L CB 2.111 44.134 42.059 -0.061 0.000 1.303 107 L HN 0.377 nan 8.230 nan 0.000 0.411 108 V N 4.363 124.155 119.914 -0.203 0.000 2.540 108 V HA 0.683 4.803 4.120 0.000 0.000 0.302 108 V C -0.592 175.406 176.094 -0.161 0.000 1.035 108 V CA -0.615 61.487 62.300 -0.329 0.000 0.873 108 V CB 1.700 33.285 31.823 -0.396 0.000 0.992 108 V HN 0.803 nan 8.190 nan 0.000 0.428 109 R N 3.258 123.644 120.500 -0.191 0.000 2.473 109 R HA 0.607 4.947 4.340 0.000 0.000 0.303 109 R C -1.469 174.714 176.300 -0.196 0.000 1.002 109 R CA -0.398 55.618 56.100 -0.139 0.000 0.884 109 R CB 1.825 32.103 30.300 -0.036 0.000 1.173 109 R HN 0.540 nan 8.270 nan 0.000 0.464 110 V N 6.227 125.969 119.914 -0.287 0.000 2.446 110 V HA -0.011 4.109 4.120 0.000 0.000 0.276 110 V C 1.213 177.186 176.094 -0.202 0.000 1.030 110 V CA 0.105 62.217 62.300 -0.314 0.000 1.033 110 V CB 1.107 32.614 31.823 -0.527 0.000 0.993 110 V HN 0.751 nan 8.190 nan 0.000 0.477 111 V N 3.941 123.763 119.914 -0.153 0.000 2.407 111 V HA 0.023 4.143 4.120 0.000 0.000 0.245 111 V C 0.887 176.884 176.094 -0.163 0.000 1.041 111 V CA 1.607 63.809 62.300 -0.162 0.000 1.040 111 V CB 0.026 31.729 31.823 -0.201 0.000 0.671 111 V HN 1.014 nan 8.190 nan 0.000 0.455 112 S N -2.151 113.471 115.700 -0.130 0.000 2.565 112 S HA 0.590 5.061 4.470 0.000 0.000 0.274 112 S C -0.789 173.775 174.600 -0.060 0.000 1.144 112 S CA -0.078 58.073 58.200 -0.082 0.000 0.849 112 S CB 2.351 65.510 63.200 -0.069 0.000 1.103 112 S HN 0.271 nan 8.310 nan 0.000 0.455 113 T N 0.701 115.193 114.554 -0.103 0.000 2.907 113 T HA 0.455 4.805 4.350 0.000 0.000 0.344 113 T C -1.275 173.195 174.700 -0.385 0.000 1.675 113 T CA -0.197 61.777 62.100 -0.209 0.000 1.076 113 T CB 1.035 69.777 68.868 -0.211 0.000 1.483 113 T HN 1.010 nan 8.240 nan 0.000 0.487 114 N N 2.082 120.526 118.700 -0.426 0.000 2.214 114 N HA 0.133 4.873 4.740 0.000 0.000 0.214 114 N C 0.654 176.151 175.510 -0.021 0.000 1.132 114 N CA -0.061 52.853 53.050 -0.226 0.000 0.856 114 N CB -0.616 37.776 38.487 -0.159 0.000 1.020 114 N HN 0.783 nan 8.380 nan 0.000 0.509 115 Y N 0.221 120.625 120.300 0.175 0.000 3.301 115 Y HA -0.379 4.171 4.550 0.000 0.000 0.459 115 Y C 1.152 177.078 175.900 0.043 0.000 1.135 115 Y CA 1.787 60.034 58.100 0.246 0.000 2.611 115 Y CB -1.934 36.597 38.460 0.120 0.000 0.841 115 Y HN 0.599 nan 8.280 nan 0.000 0.522 116 N N -1.481 117.287 118.700 0.113 0.000 2.184 116 N HA 0.344 5.084 4.740 0.000 0.000 0.206 116 N C 1.306 176.792 175.510 -0.040 0.000 1.151 116 N CA 0.813 53.844 53.050 -0.032 0.000 0.878 116 N CB 0.420 38.907 38.487 0.001 0.000 1.014 116 N HN 0.584 nan 8.380 nan 0.000 0.512 117 Q N 0.625 120.441 119.800 0.025 0.000 2.506 117 Q HA 0.170 4.510 4.340 0.000 0.000 0.239 117 Q C 0.254 176.444 176.000 0.317 0.000 0.782 117 Q CA 0.883 56.757 55.803 0.119 0.000 0.972 117 Q CB 0.198 29.030 28.738 0.156 0.000 1.304 117 Q HN 0.823 nan 8.270 nan 0.000 0.534 118 H N -3.690 115.621 119.070 0.402 0.000 2.990 118 H HA 0.914 5.470 4.556 0.000 0.000 0.336 118 H C -0.825 174.580 175.328 0.128 0.000 1.306 118 H CA -1.075 55.175 56.048 0.337 0.000 1.118 118 H CB 1.382 31.242 29.762 0.163 0.000 1.856 118 H HN 0.706 nan 8.280 nan 0.000 0.538 119 A N 1.031 123.901 122.820 0.085 0.000 2.608 119 A HA 0.601 4.921 4.320 0.000 0.000 0.292 119 A C -1.610 175.916 177.584 -0.097 0.000 1.066 119 A CA -0.880 51.097 52.037 -0.101 0.000 0.676 119 A CB 1.553 20.289 19.000 -0.439 0.000 1.277 119 A HN 0.647 nan 8.150 nan 0.000 0.413 120 M N 1.796 121.340 119.600 -0.093 0.000 2.263 120 M HA 0.518 4.998 4.480 0.000 0.000 0.295 120 M C -1.518 174.722 176.300 -0.100 0.000 1.028 120 M CA -0.618 54.638 55.300 -0.073 0.000 0.921 120 M CB 2.042 34.646 32.600 0.005 0.000 1.601 120 M HN 0.480 nan 8.290 nan 0.000 0.440 121 V N 3.724 123.569 119.914 -0.115 0.000 2.588 121 V HA 0.491 4.611 4.120 0.000 0.000 0.304 121 V C -1.116 174.969 176.094 -0.016 0.000 1.042 121 V CA -0.763 61.438 62.300 -0.166 0.000 0.877 121 V CB 2.159 33.797 31.823 -0.308 0.000 0.996 121 V HN 0.731 nan 8.190 nan 0.000 0.425 122 F N 5.289 125.096 119.950 -0.238 0.000 2.421 122 F HA 0.809 5.336 4.527 0.000 0.000 0.337 122 F C -1.062 174.530 175.800 -0.347 0.000 1.105 122 F CA -0.609 57.353 58.000 -0.064 0.000 1.049 122 F CB 0.958 39.971 39.000 0.022 0.000 1.139 122 F HN 0.374 nan 8.300 nan 0.000 0.479 123 F N 4.699 124.268 119.950 -0.636 0.000 2.551 123 F HA 0.515 5.042 4.527 0.000 0.000 0.316 123 F C -0.548 174.714 175.800 -0.896 0.000 1.089 123 F CA -1.030 56.592 58.000 -0.630 0.000 0.915 123 F CB 2.127 40.886 39.000 -0.402 0.000 1.186 123 F HN 0.339 nan 8.300 nan 0.000 0.456 124 K N 3.276 123.370 120.400 -0.511 0.000 2.482 124 K HA 0.568 4.888 4.320 0.000 0.000 0.251 124 K C -1.623 174.836 176.600 -0.234 0.000 0.936 124 K CA -0.774 55.330 56.287 -0.305 0.000 0.791 124 K CB 2.071 34.489 32.500 -0.136 0.000 1.213 124 K HN 0.809 nan 8.250 nan 0.000 0.428 125 K N 0.623 120.982 120.400 -0.070 0.000 2.512 125 K HA 0.540 4.860 4.320 0.000 0.000 0.263 125 K C -1.499 175.174 176.600 0.121 0.000 0.966 125 K CA -1.045 55.254 56.287 0.019 0.000 0.851 125 K CB 2.121 34.682 32.500 0.103 0.000 1.395 125 K HN 0.168 nan 8.250 nan 0.000 0.440 126 V N 1.339 121.329 119.914 0.127 0.000 2.378 126 V HA 0.447 4.567 4.120 0.000 0.000 0.288 126 V C -1.030 175.156 176.094 0.154 0.000 1.016 126 V CA -0.539 61.827 62.300 0.110 0.000 0.840 126 V CB 1.251 33.110 31.823 0.060 0.000 0.994 126 V HN 0.844 nan 8.190 nan 0.000 0.431 127 S N 4.888 120.714 115.700 0.211 0.000 2.594 127 S HA 0.467 4.937 4.470 0.000 0.000 0.296 127 S C -0.110 174.606 174.600 0.193 0.000 1.124 127 S CA -0.589 57.743 58.200 0.221 0.000 1.011 127 S CB 1.308 64.677 63.200 0.282 0.000 1.016 127 S HN 0.790 nan 8.310 nan 0.000 0.485 128 Q N 3.519 123.399 119.800 0.134 0.000 2.435 128 Q HA -0.235 4.105 4.340 0.000 0.000 0.312 128 Q C 0.138 176.180 176.000 0.070 0.000 1.333 128 Q CA 1.136 56.999 55.803 0.099 0.000 0.883 128 Q CB -2.852 25.951 28.738 0.108 0.000 1.170 128 Q HN 0.980 nan 8.270 nan 0.000 0.443 129 N N -1.814 116.919 118.700 0.056 0.000 2.815 129 N HA -0.211 4.529 4.740 0.000 0.000 0.247 129 N C -0.322 175.176 175.510 -0.021 0.000 1.030 129 N CA 1.699 54.762 53.050 0.021 0.000 0.881 129 N CB -0.591 37.905 38.487 0.016 0.000 1.134 129 N HN 0.595 nan 8.380 nan 0.000 0.582 130 R N 1.179 121.653 120.500 -0.043 0.000 2.407 130 R HA 0.332 4.672 4.340 0.000 0.000 0.303 130 R C 0.235 176.334 176.300 -0.336 0.000 0.981 130 R CA -0.465 55.500 56.100 -0.225 0.000 0.905 130 R CB 1.510 31.617 30.300 -0.321 0.000 1.099 130 R HN 0.145 nan 8.270 nan 0.000 0.459 131 E N 3.071 123.077 120.200 -0.323 0.000 2.089 131 E HA 0.125 4.475 4.350 0.000 0.000 0.284 131 E C -1.215 175.229 176.600 -0.260 0.000 1.023 131 E CA -0.301 55.978 56.400 -0.201 0.000 0.819 131 E CB 0.509 30.161 29.700 -0.079 0.000 1.076 131 E HN 0.398 nan 8.360 nan 0.000 0.396 132 Y N 3.966 124.303 120.300 0.061 0.000 2.420 132 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 132 Y C -0.201 175.752 175.900 0.088 0.000 1.094 132 Y CA -0.936 57.192 58.100 0.046 0.000 1.126 132 Y CB 1.107 39.556 38.460 -0.017 0.000 1.217 132 Y HN 0.423 nan 8.280 nan 0.000 0.462 133 F N 0.524 120.487 119.950 0.022 0.000 2.613 133 F HA 0.839 5.366 4.527 0.000 0.000 0.310 133 F C -1.530 174.196 175.800 -0.124 0.000 1.085 133 F CA -1.435 56.464 58.000 -0.168 0.000 0.945 133 F CB 1.802 40.675 39.000 -0.211 0.000 1.298 133 F HN 0.450 nan 8.300 nan 0.000 0.455 134 K N 1.799 122.112 120.400 -0.144 0.000 2.533 134 K HA 0.849 5.169 4.320 0.000 0.000 0.272 134 K C -2.220 174.468 176.600 0.148 0.000 0.985 134 K CA -0.985 55.242 56.287 -0.101 0.000 0.876 134 K CB 2.627 35.060 32.500 -0.113 0.000 1.452 134 K HN 0.656 nan 8.250 nan 0.000 0.439 135 I N 0.983 121.693 120.570 0.234 0.000 2.533 135 I HA 0.288 4.458 4.170 0.000 0.000 0.290 135 I C -0.638 175.723 176.117 0.406 0.000 1.056 135 I CA -0.379 61.175 61.300 0.424 0.000 1.057 135 I CB 2.294 40.603 38.000 0.514 0.000 1.240 135 I HN 0.797 nan 8.210 nan 0.000 0.423 136 T N 3.296 118.001 114.554 0.251 0.000 2.859 136 T HA 0.729 5.079 4.350 0.000 0.000 0.281 136 T C -0.670 173.833 174.700 -0.328 0.000 1.005 136 T CA -0.733 61.321 62.100 -0.077 0.000 1.025 136 T CB 1.601 70.286 68.868 -0.306 0.000 0.977 136 T HN 0.409 nan 8.240 nan 0.000 0.458 137 L N 3.953 124.814 121.223 -0.604 0.000 2.264 137 L HA 0.513 4.853 4.340 0.000 0.000 0.287 137 L C -1.630 175.120 176.870 -0.200 0.000 1.039 137 L CA -0.797 53.692 54.840 -0.585 0.000 0.829 137 L CB -0.257 41.191 42.059 -1.017 0.000 1.211 137 L HN 0.643 nan 8.230 nan 0.000 0.427 138 Y N 3.124 123.339 120.300 -0.141 0.000 2.334 138 Y HA 0.750 5.301 4.550 0.000 0.000 0.328 138 Y C 0.862 176.867 175.900 0.174 0.000 1.130 138 Y CA -1.123 56.944 58.100 -0.055 0.000 1.163 138 Y CB 1.974 40.200 38.460 -0.390 0.000 1.207 138 Y HN 0.679 nan 8.280 nan 0.000 0.471 139 G N 2.016 111.135 108.800 0.531 0.000 2.542 139 G HA2 0.452 4.412 3.960 0.000 0.000 0.311 139 G HA3 0.452 4.412 3.960 0.000 0.000 0.311 139 G C 0.174 175.389 174.900 0.525 0.000 1.298 139 G CA -0.781 44.623 45.100 0.506 0.000 0.973 139 G HN 0.575 nan 8.290 nan 0.000 0.487 140 R N -0.358 120.337 120.500 0.325 0.000 2.189 140 R HA 0.097 4.437 4.340 0.000 0.000 0.218 140 R C 1.654 178.086 176.300 0.220 0.000 1.074 140 R CA 1.485 57.588 56.100 0.005 0.000 0.991 140 R CB 0.050 30.239 30.300 -0.185 0.000 0.883 140 R HN 0.690 nan 8.270 nan 0.000 0.457 141 T N -3.793 110.913 114.554 0.254 0.000 2.926 141 T HA 0.322 4.672 4.350 0.000 0.000 0.289 141 T C 0.432 175.133 174.700 0.002 0.000 1.054 141 T CA -0.976 61.216 62.100 0.153 0.000 1.015 141 T CB 1.889 70.786 68.868 0.047 0.000 1.167 141 T HN -0.097 nan 8.240 nan 0.000 0.526 142 K N 0.169 120.351 120.400 -0.364 0.000 2.504 142 K HA 0.101 4.421 4.320 0.000 0.000 0.195 142 K C 0.370 176.892 176.600 -0.130 0.000 1.036 142 K CA 0.683 56.729 56.287 -0.401 0.000 0.984 142 K CB 0.129 32.308 32.500 -0.534 0.000 0.788 142 K HN 0.521 nan 8.250 nan 0.000 0.488 143 E N 0.701 120.865 120.200 -0.060 0.000 2.266 143 E HA 0.415 4.765 4.350 0.000 0.000 0.268 143 E C -0.753 175.865 176.600 0.028 0.000 0.879 143 E CA -0.545 55.846 56.400 -0.016 0.000 0.762 143 E CB 2.416 32.100 29.700 -0.028 0.000 1.199 143 E HN -0.019 nan 8.360 nan 0.000 0.422 144 L N 0.740 121.983 121.223 0.033 0.000 2.376 144 L HA 0.380 4.720 4.340 0.000 0.000 0.258 144 L C 0.470 177.350 176.870 0.017 0.000 1.013 144 L CA -1.092 53.778 54.840 0.051 0.000 0.822 144 L CB 2.272 44.379 42.059 0.080 0.000 1.388 144 L HN 0.611 nan 8.230 nan 0.000 0.413 145 T N -2.263 112.301 114.554 0.017 0.000 2.906 145 T HA -0.020 4.330 4.350 0.000 0.000 0.320 145 T C 1.245 175.935 174.700 -0.016 0.000 1.088 145 T CA 0.041 62.140 62.100 -0.002 0.000 1.120 145 T CB 0.964 69.832 68.868 0.001 0.000 1.000 145 T HN 0.785 nan 8.240 nan 0.000 0.550 146 S N 0.270 115.953 115.700 -0.028 0.000 2.442 146 S HA -0.156 4.314 4.470 0.000 0.000 0.236 146 S C 1.747 176.338 174.600 -0.016 0.000 1.007 146 S CA 1.022 59.196 58.200 -0.043 0.000 0.965 146 S CB -0.639 62.532 63.200 -0.049 0.000 0.773 146 S HN 0.883 nan 8.310 nan 0.000 0.504 147 E N 1.072 121.267 120.200 -0.009 0.000 2.106 147 E HA -0.070 4.280 4.350 0.000 0.000 0.192 147 E C 1.934 178.538 176.600 0.006 0.000 0.984 147 E CA 1.091 57.491 56.400 -0.001 0.000 0.806 147 E CB -0.214 29.482 29.700 -0.008 0.000 0.750 147 E HN 0.612 nan 8.360 nan 0.000 0.458 148 L N 0.544 121.760 121.223 -0.011 0.000 2.093 148 L HA -0.153 4.187 4.340 0.000 0.000 0.208 148 L C 2.525 179.458 176.870 0.105 0.000 1.085 148 L CA 1.144 55.974 54.840 -0.016 0.000 0.755 148 L CB -0.210 41.798 42.059 -0.084 0.000 0.904 148 L HN 0.031 nan 8.230 nan 0.000 0.435 149 K N -0.337 120.132 120.400 0.116 0.000 2.057 149 K HA -0.158 4.162 4.320 0.000 0.000 0.207 149 K C 2.041 178.827 176.600 0.310 0.000 1.049 149 K CA 1.067 57.503 56.287 0.248 0.000 0.931 149 K CB -0.090 32.409 32.500 -0.001 0.000 0.714 149 K HN 0.230 nan 8.250 nan 0.000 0.440 150 E N 0.976 121.269 120.200 0.154 0.000 2.077 150 E HA -0.197 4.153 4.350 0.000 0.000 0.193 150 E C 1.788 178.488 176.600 0.167 0.000 0.989 150 E CA 1.082 57.566 56.400 0.140 0.000 0.800 150 E CB -0.374 29.369 29.700 0.071 0.000 0.746 150 E HN 0.259 nan 8.360 nan 0.000 0.452 151 N N 0.575 119.368 118.700 0.155 0.000 2.120 151 N HA -0.173 4.567 4.740 0.000 0.000 0.188 151 N C 1.654 177.313 175.510 0.248 0.000 1.024 151 N CA 1.063 54.203 53.050 0.149 0.000 0.852 151 N CB -0.417 38.122 38.487 0.088 0.000 1.003 151 N HN 0.169 nan 8.380 nan 0.000 0.424 152 F N 0.629 120.672 119.950 0.155 0.000 2.134 152 F HA -0.045 4.482 4.527 0.000 0.000 0.299 152 F C 1.918 177.853 175.800 0.225 0.000 1.097 152 F CA 1.137 59.263 58.000 0.210 0.000 1.264 152 F CB -0.123 38.995 39.000 0.197 0.000 1.001 152 F HN 0.053 nan 8.300 nan 0.000 0.479 153 I N 0.416 121.092 120.570 0.176 0.000 2.226 153 I HA -0.288 3.882 4.170 0.000 0.000 0.245 153 I C 2.507 178.618 176.117 -0.009 0.000 1.100 153 I CA 1.335 62.646 61.300 0.019 0.000 1.374 153 I CB -0.525 37.582 38.000 0.179 0.000 1.057 153 I HN 0.126 nan 8.210 nan 0.000 0.413 154 R N -0.058 120.487 120.500 0.074 0.000 2.075 154 R HA -0.173 4.167 4.340 0.000 0.000 0.232 154 R C 2.352 178.699 176.300 0.079 0.000 1.126 154 R CA 1.476 57.616 56.100 0.068 0.000 0.963 154 R CB -0.472 29.881 30.300 0.088 0.000 0.858 154 R HN 0.250 nan 8.270 nan 0.000 0.435 155 F N 1.629 121.551 119.950 -0.046 0.000 2.146 155 F HA -0.135 4.392 4.527 0.000 0.000 0.298 155 F C 2.173 177.924 175.800 -0.083 0.000 1.096 155 F CA 1.269 59.241 58.000 -0.047 0.000 1.275 155 F CB -0.291 38.707 39.000 -0.004 0.000 1.008 155 F HN -0.156 nan 8.300 nan 0.000 0.480 156 S N 0.368 115.871 115.700 -0.329 0.000 2.368 156 S HA -0.194 4.276 4.470 0.000 0.000 0.225 156 S C 1.953 176.408 174.600 -0.242 0.000 1.030 156 S CA 1.487 59.451 58.200 -0.394 0.000 0.999 156 S CB -0.300 62.604 63.200 -0.494 0.000 0.844 156 S HN 0.387 nan 8.310 nan 0.000 0.459 157 K N 1.384 121.687 120.400 -0.163 0.000 2.097 157 K HA -0.040 4.280 4.320 0.000 0.000 0.205 157 K C 2.390 178.930 176.600 -0.099 0.000 1.050 157 K CA 1.366 57.597 56.287 -0.093 0.000 0.938 157 K CB -0.275 32.196 32.500 -0.048 0.000 0.718 157 K HN 0.445 nan 8.250 nan 0.000 0.442 158 S N 0.725 116.350 115.700 -0.124 0.000 2.537 158 S HA -0.051 4.419 4.470 0.000 0.000 0.240 158 S C 1.426 175.918 174.600 -0.181 0.000 0.981 158 S CA 0.711 58.841 58.200 -0.116 0.000 0.948 158 S CB -0.169 62.995 63.200 -0.060 0.000 0.759 158 S HN 0.232 nan 8.310 nan 0.000 0.531 159 L N 0.321 121.411 121.223 -0.222 0.000 2.857 159 L HA 0.414 4.755 4.340 0.000 0.000 0.249 159 L C 1.593 178.420 176.870 -0.072 0.000 1.172 159 L CA 0.248 54.962 54.840 -0.210 0.000 0.980 159 L CB -0.014 41.888 42.059 -0.260 0.000 1.299 159 L HN 0.557 nan 8.230 nan 0.000 0.535 160 G N 0.574 109.342 108.800 -0.053 0.000 2.176 160 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 160 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 160 G C 0.065 174.965 174.900 0.000 0.000 0.986 160 G CA -0.395 44.695 45.100 -0.016 0.000 0.643 160 G HN 0.190 nan 8.290 nan 0.000 0.522 161 L N 2.768 123.989 121.223 -0.003 0.000 2.276 161 L HA 0.487 4.827 4.340 0.000 0.000 0.286 161 L C -1.261 175.593 176.870 -0.026 0.000 1.061 161 L CA -2.047 52.769 54.840 -0.040 0.000 0.807 161 L CB 1.393 43.416 42.059 -0.059 0.000 1.177 161 L HN 0.027 nan 8.230 nan 0.000 0.429 162 P HA 0.215 nan 4.420 nan 0.000 0.281 162 P C 0.399 177.738 177.300 0.065 0.000 1.281 162 P CA -0.290 62.834 63.100 0.041 0.000 0.811 162 P CB 0.870 32.610 31.700 0.067 0.000 1.154 163 E N 1.266 121.497 120.200 0.051 0.000 2.097 163 E HA -0.253 4.097 4.350 0.000 0.000 0.196 163 E C 1.373 177.998 176.600 0.041 0.000 1.000 163 E CA 2.060 58.489 56.400 0.049 0.000 0.804 163 E CB -1.606 28.125 29.700 0.052 0.000 0.740 163 E HN 0.720 nan 8.360 nan 0.000 0.454 164 N N -0.180 118.540 118.700 0.033 0.000 2.571 164 N HA -0.131 4.609 4.740 0.000 0.000 0.189 164 N C 0.740 176.147 175.510 -0.171 0.000 1.154 164 N CA 0.983 54.008 53.050 -0.042 0.000 0.907 164 N CB -0.399 38.056 38.487 -0.054 0.000 0.977 164 N HN 0.629 nan 8.380 nan 0.000 0.449 165 H N -0.345 118.696 119.070 -0.048 0.000 2.542 165 H HA 0.379 4.935 4.556 0.000 0.000 0.283 165 H C -0.280 174.985 175.328 -0.105 0.000 1.059 165 H CA -0.189 55.810 56.048 -0.082 0.000 1.162 165 H CB 0.898 30.597 29.762 -0.106 0.000 1.539 165 H HN 0.179 nan 8.280 nan 0.000 0.543 166 I N 1.894 122.446 120.570 -0.029 0.000 2.439 166 I HA 0.186 4.356 4.170 0.000 0.000 0.285 166 I C -0.161 175.897 176.117 -0.098 0.000 1.021 166 I CA -0.907 60.342 61.300 -0.086 0.000 1.091 166 I CB 2.077 40.012 38.000 -0.109 0.000 1.242 166 I HN -0.189 nan 8.210 nan 0.000 0.439 167 V N 2.265 122.082 119.914 -0.162 0.000 3.126 167 V HA 0.640 4.760 4.120 0.000 0.000 0.314 167 V C -1.234 174.638 176.094 -0.370 0.000 1.138 167 V CA -0.800 61.422 62.300 -0.130 0.000 1.034 167 V CB 2.340 34.147 31.823 -0.027 0.000 1.075 167 V HN 0.459 nan 8.190 nan 0.000 0.442 168 F N 1.418 121.426 119.950 0.096 0.000 2.532 168 F HA 0.646 5.173 4.527 0.000 0.000 0.365 168 F C -2.344 173.487 175.800 0.052 0.000 1.112 168 F CA -1.920 56.123 58.000 0.072 0.000 1.082 168 F CB 1.527 40.567 39.000 0.067 0.000 1.319 168 F HN 0.360 nan 8.300 nan 0.000 0.457 169 P HA 0.008 nan 4.420 nan 0.000 0.266 169 P C -0.518 176.853 177.300 0.118 0.000 1.193 169 P CA -0.128 63.044 63.100 0.120 0.000 0.770 169 P CB 0.626 32.392 31.700 0.110 0.000 0.836 170 V N 5.452 125.427 119.914 0.101 0.000 2.455 170 V HA 0.148 4.268 4.120 0.000 0.000 0.273 170 V C -1.914 174.214 176.094 0.056 0.000 1.045 170 V CA -1.549 60.796 62.300 0.076 0.000 0.976 170 V CB 0.312 32.177 31.823 0.070 0.000 0.993 170 V HN 0.564 nan 8.190 nan 0.000 0.475 171 P HA 0.164 nan 4.420 nan 0.000 0.264 171 P C -0.282 177.016 177.300 -0.004 0.000 1.183 171 P CA 0.495 63.582 63.100 -0.022 0.000 0.763 171 P CB 0.321 31.983 31.700 -0.063 0.000 0.807 172 I N -0.910 119.658 120.570 -0.004 0.000 3.264 172 I HA 0.520 4.690 4.170 0.000 0.000 0.315 172 I C -0.151 175.939 176.117 -0.045 0.000 1.154 172 I CA -0.820 60.477 61.300 -0.006 0.000 0.962 172 I CB 2.333 40.355 38.000 0.037 0.000 1.265 172 I HN 0.004 nan 8.210 nan 0.000 0.463 173 D N 0.041 120.392 120.400 -0.081 0.000 2.422 173 D HA 0.075 4.715 4.640 0.000 0.000 0.218 173 D C 0.128 176.346 176.300 -0.136 0.000 1.047 173 D CA 0.636 54.584 54.000 -0.086 0.000 0.885 173 D CB 0.317 41.070 40.800 -0.078 0.000 1.035 173 D HN 0.511 nan 8.370 nan 0.000 0.502 174 Q N -0.131 119.499 119.800 -0.284 0.000 2.330 174 Q HA 0.107 4.447 4.340 0.000 0.000 0.279 174 Q C 1.015 176.855 176.000 -0.267 0.000 1.024 174 Q CA 0.198 55.725 55.803 -0.460 0.000 0.900 174 Q CB 0.667 28.631 28.738 -1.289 0.000 1.221 174 Q HN 0.188 nan 8.270 nan 0.000 0.396 175 c N 0.181 118.688 118.600 -0.155 0.000 5.885 175 c HA -0.308 4.262 4.570 0.000 0.000 0.328 175 c C 1.676 175.782 174.090 0.027 0.000 2.431 175 c CA 1.069 57.373 56.329 -0.042 0.000 2.195 175 c CB -2.310 40.181 42.510 -0.032 0.000 3.234 175 c HN 1.005 nan 8.230 nan 0.000 0.262 176 I N -0.299 120.305 120.570 0.058 0.000 3.564 176 I HA 0.229 4.399 4.170 0.000 0.000 0.294 176 I C 0.450 176.669 176.117 0.170 0.000 1.289 176 I CA 0.870 62.251 61.300 0.135 0.000 1.325 176 I CB -0.331 37.813 38.000 0.241 0.000 1.039 176 I HN 0.355 nan 8.210 nan 0.000 0.474 177 D N 0.000 120.467 120.400 0.111 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.064 54.000 0.106 0.000 0.868 177 D CB 0.000 40.840 40.800 0.067 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683