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_A 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 0.000 174.599 174.600 -0.002 0.000 1.055 5 S CA 0.000 58.208 58.200 0.014 0.000 1.107 5 S CB 0.000 63.209 63.200 0.015 0.000 0.593 6 D N 2.202 122.605 120.400 0.006 0.000 2.177 6 D HA 0.755 5.395 4.640 0.000 0.000 0.247 6 D C 0.196 176.495 176.300 -0.001 0.000 1.063 6 D CA 0.037 54.036 54.000 -0.002 0.000 0.867 6 D CB 1.510 42.313 40.800 0.005 0.000 1.168 6 D HN 0.649 nan 8.370 nan 0.000 0.445 7 L N 1.456 122.666 121.223 -0.022 0.000 2.505 7 L HA 0.504 4.844 4.340 0.000 0.000 0.266 7 L C 0.119 176.976 176.870 -0.021 0.000 0.954 7 L CA -1.121 53.703 54.840 -0.026 0.000 0.852 7 L CB 0.556 42.562 42.059 -0.089 0.000 1.282 7 L HN 0.477 nan 8.230 nan 0.000 0.403 8 I N 3.549 124.108 120.570 -0.018 0.000 2.775 8 I HA 0.270 4.440 4.170 0.000 0.000 0.290 8 I C -1.685 174.489 176.117 0.094 0.000 1.203 8 I CA -0.926 60.382 61.300 0.012 0.000 1.433 8 I CB 1.036 39.033 38.000 -0.005 0.000 1.354 8 I HN 0.605 nan 8.210 nan 0.000 0.579 9 P HA 0.143 nan 4.420 nan 0.000 0.275 9 P C -0.769 176.471 177.300 -0.101 0.000 1.227 9 P CA -0.407 62.687 63.100 -0.010 0.000 0.781 9 P CB 0.720 32.384 31.700 -0.060 0.000 0.906 10 A N 5.370 128.086 122.820 -0.172 0.000 2.540 10 A HA 0.276 4.596 4.320 0.000 0.000 0.239 10 A C -1.710 175.583 177.584 -0.485 0.000 1.061 10 A CA -0.551 51.134 52.037 -0.586 0.000 0.758 10 A CB -1.238 17.647 19.000 -0.193 0.000 0.991 10 A HN 0.442 nan 8.150 nan 0.000 0.502 11 P HA 0.292 nan 4.420 nan 0.000 0.276 11 P C -2.758 174.378 177.300 -0.273 0.000 1.261 11 P CA -1.513 61.361 63.100 -0.377 0.000 0.800 11 P CB -0.324 31.134 31.700 -0.402 0.000 1.066 12 P HA 0.058 nan 4.420 nan 0.000 0.267 12 P C 1.091 178.261 177.300 -0.216 0.000 1.209 12 P CA -0.178 62.819 63.100 -0.172 0.000 0.763 12 P CB 0.373 31.994 31.700 -0.133 0.000 0.816 13 L N 3.510 124.608 121.223 -0.209 0.000 2.151 13 L HA -0.286 4.054 4.340 0.000 0.000 0.215 13 L C 2.752 179.493 176.870 -0.215 0.000 1.084 13 L CA 2.522 57.209 54.840 -0.255 0.000 0.764 13 L CB -1.868 40.084 42.059 -0.178 0.000 0.891 13 L HN 0.527 nan 8.230 nan 0.000 0.435 14 S N 0.768 116.376 115.700 -0.155 0.000 2.399 14 S HA -0.322 4.148 4.470 0.000 0.000 0.235 14 S C 1.599 176.126 174.600 -0.121 0.000 1.063 14 S CA 1.913 60.041 58.200 -0.121 0.000 1.070 14 S CB -0.694 62.448 63.200 -0.096 0.000 0.904 14 S HN 0.718 nan 8.310 nan 0.000 0.456 15 K N 0.470 120.782 120.400 -0.146 0.000 2.570 15 K HA 0.450 4.770 4.320 0.000 0.000 0.210 15 K C -0.695 175.835 176.600 -0.117 0.000 1.048 15 K CA -0.322 55.896 56.287 -0.114 0.000 1.167 15 K CB 0.548 32.980 32.500 -0.113 0.000 0.892 15 K HN 0.260 nan 8.250 nan 0.000 0.480 16 V N 2.906 122.705 119.914 -0.192 0.000 2.284 16 V HA 0.265 4.385 4.120 0.000 0.000 0.274 16 V C -2.395 173.618 176.094 -0.136 0.000 1.023 16 V CA -2.096 60.087 62.300 -0.195 0.000 0.808 16 V CB 0.783 32.193 31.823 -0.688 0.000 1.035 16 V HN 0.215 nan 8.190 nan 0.000 0.445 17 P HA 0.089 nan 4.420 nan 0.000 0.266 17 P C -0.571 176.651 177.300 -0.129 0.000 1.193 17 P CA -0.077 62.965 63.100 -0.097 0.000 0.770 17 P CB 0.637 32.270 31.700 -0.113 0.000 0.836 18 L N 2.398 123.548 121.223 -0.120 0.000 2.325 18 L HA 0.410 4.750 4.340 0.000 0.000 0.278 18 L C -0.139 176.675 176.870 -0.094 0.000 1.023 18 L CA -0.778 53.982 54.840 -0.133 0.000 0.811 18 L CB 1.635 43.611 42.059 -0.139 0.000 1.249 18 L HN 0.194 nan 8.230 nan 0.000 0.431 19 Q N 3.030 122.779 119.800 -0.084 0.000 2.344 19 Q HA 0.477 4.817 4.340 0.000 0.000 0.253 19 Q C -0.408 175.626 176.000 0.058 0.000 1.050 19 Q CA 0.366 56.167 55.803 -0.003 0.000 0.912 19 Q CB 0.686 29.450 28.738 0.044 0.000 1.258 19 Q HN 0.765 nan 8.270 nan 0.000 0.443 20 Q N 2.317 122.144 119.800 0.046 0.000 2.317 20 Q HA 0.536 4.876 4.340 0.000 0.000 0.229 20 Q C 0.456 176.520 176.000 0.108 0.000 0.984 20 Q CA -0.006 55.831 55.803 0.056 0.000 0.911 20 Q CB -0.355 28.398 28.738 0.025 0.000 1.217 20 Q HN 1.435 nan 8.270 nan 0.000 0.501 21 N N -0.476 118.284 118.700 0.101 0.000 2.661 21 N HA 0.032 4.772 4.740 0.000 0.000 0.304 21 N C -0.494 175.158 175.510 0.237 0.000 1.273 21 N CA 1.145 54.276 53.050 0.136 0.000 0.684 21 N CB -1.153 37.390 38.487 0.093 0.000 1.036 21 N HN 1.478 nan 8.380 nan 0.000 0.527 22 F N 2.083 122.087 119.950 0.090 0.000 2.426 22 F HA 0.472 4.999 4.527 0.000 0.000 0.348 22 F C -0.052 175.860 175.800 0.186 0.000 1.124 22 F CA -0.848 57.249 58.000 0.161 0.000 1.008 22 F CB 1.827 40.864 39.000 0.061 0.000 1.139 22 F HN 0.589 nan 8.300 nan 0.000 0.452 23 Q N 5.693 125.307 119.800 -0.310 0.000 2.421 23 Q HA 0.092 4.432 4.340 0.000 0.000 0.242 23 Q C 0.703 176.470 176.000 -0.388 0.000 1.024 23 Q CA -0.171 55.452 55.803 -0.299 0.000 0.891 23 Q CB 0.993 29.463 28.738 -0.446 0.000 1.222 23 Q HN 0.836 nan 8.270 nan 0.000 0.483 24 D N 2.148 122.482 120.400 -0.110 0.000 2.219 24 D HA -0.197 4.443 4.640 0.000 0.000 0.205 24 D C 0.864 177.327 176.300 0.272 0.000 0.970 24 D CA 1.076 55.199 54.000 0.205 0.000 0.851 24 D CB 0.134 41.128 40.800 0.324 0.000 0.943 24 D HN 0.402 nan 8.370 nan 0.000 0.488 25 N N 1.111 119.882 118.700 0.118 0.000 2.173 25 N HA -0.190 4.550 4.740 0.000 0.000 0.184 25 N C 1.709 177.295 175.510 0.127 0.000 1.025 25 N CA 0.914 54.038 53.050 0.123 0.000 0.852 25 N CB -0.928 37.583 38.487 0.040 0.000 0.998 25 N HN 0.295 nan 8.380 nan 0.000 0.427 26 Q N -0.982 118.828 119.800 0.017 0.000 2.508 26 Q HA -0.005 4.335 4.340 0.000 0.000 0.214 26 Q C 0.680 176.882 176.000 0.337 0.000 0.979 26 Q CA 0.578 56.381 55.803 0.000 0.000 0.911 26 Q CB -0.233 28.247 28.738 -0.430 0.000 0.969 26 Q HN 0.380 nan 8.270 nan 0.000 0.504 27 F N 0.884 121.006 119.950 0.287 0.000 2.746 27 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 27 F C 0.778 176.770 175.800 0.321 0.000 1.113 27 F CA -0.145 58.092 58.000 0.396 0.000 1.367 27 F CB 0.517 39.702 39.000 0.309 0.000 1.111 27 F HN -0.093 nan 8.300 nan 0.000 0.590 28 Q N 0.620 120.626 119.800 0.343 0.000 2.479 28 Q HA 0.389 4.729 4.340 0.000 0.000 0.267 28 Q C 0.557 176.541 176.000 -0.026 0.000 1.071 28 Q CA 1.055 57.000 55.803 0.237 0.000 0.935 28 Q CB 0.310 29.186 28.738 0.231 0.000 1.295 28 Q HN 0.478 nan 8.270 nan 0.000 0.476 29 G N 0.915 109.686 108.800 -0.047 0.000 2.422 29 G HA2 -0.161 3.799 3.960 0.000 0.000 0.607 29 G HA3 -0.161 3.799 3.960 0.000 0.000 0.607 29 G C -1.382 173.337 174.900 -0.302 0.000 1.270 29 G CA -0.875 44.098 45.100 -0.212 0.000 0.992 29 G HN 0.489 nan 8.290 nan 0.000 0.499 30 K N -0.429 119.728 120.400 -0.406 0.000 2.249 30 K HA 0.480 4.800 4.320 0.000 0.000 0.280 30 K C -1.086 175.114 176.600 -0.667 0.000 1.033 30 K CA -0.392 55.643 56.287 -0.420 0.000 0.946 30 K CB 0.611 32.873 32.500 -0.396 0.000 1.005 30 K HN 0.421 nan 8.250 nan 0.000 0.469 31 W N 3.224 124.249 121.300 -0.459 0.000 2.739 31 W HA 0.285 4.945 4.660 -0.000 0.000 0.331 31 W C -0.914 175.360 176.519 -0.410 0.000 1.049 31 W CA -0.744 56.311 57.345 -0.482 0.000 1.234 31 W CB 1.015 29.960 29.460 -0.859 0.000 1.404 31 W HN 0.442 nan 8.180 nan 0.000 0.477 32 Y N 2.026 122.422 120.300 0.161 0.000 2.336 32 Y HA 0.319 4.869 4.550 -0.000 0.000 0.335 32 Y C 0.564 176.558 175.900 0.157 0.000 1.046 32 Y CA -0.831 57.331 58.100 0.103 0.000 1.198 32 Y CB 0.671 39.172 38.460 0.068 0.000 1.182 32 Y HN 0.004 nan 8.280 nan 0.000 0.502 33 V N 5.830 125.819 119.914 0.125 0.000 2.341 33 V HA -0.051 4.069 4.120 0.000 0.000 0.248 33 V C 1.035 177.125 176.094 -0.007 0.000 1.107 33 V CA 0.143 62.428 62.300 -0.026 0.000 1.069 33 V CB -0.371 31.121 31.823 -0.551 0.000 1.177 33 V HN 0.881 nan 8.190 nan 0.000 0.492 34 V N 2.408 122.358 119.914 0.060 0.000 2.951 34 V HA 0.417 4.537 4.120 0.000 0.000 0.255 34 V C 0.908 177.020 176.094 0.031 0.000 1.088 34 V CA 1.220 63.568 62.300 0.081 0.000 1.109 34 V CB -0.080 31.819 31.823 0.125 0.000 0.724 34 V HN 0.701 nan 8.190 nan 0.000 0.471 35 G N -0.051 108.612 108.800 -0.228 0.000 2.638 35 G HA2 0.656 4.616 3.960 0.000 0.000 0.302 35 G HA3 0.656 4.616 3.960 0.000 0.000 0.302 35 G C -1.852 172.824 174.900 -0.374 0.000 1.365 35 G CA -0.572 44.207 45.100 -0.536 0.000 0.987 35 G HN 0.268 nan 8.290 nan 0.000 0.495 36 L N 1.354 122.489 121.223 -0.146 0.000 2.476 36 L HA 0.780 5.120 4.340 0.000 0.000 0.269 36 L C -0.562 176.358 176.870 0.083 0.000 0.965 36 L CA -0.791 54.062 54.840 0.021 0.000 0.845 36 L CB 1.860 43.931 42.059 0.020 0.000 1.259 36 L HN 0.816 nan 8.230 nan 0.000 0.403 37 A N 3.018 125.914 122.820 0.128 0.000 2.515 37 A HA 1.001 5.321 4.320 0.000 0.000 0.298 37 A C -0.648 176.883 177.584 -0.088 0.000 1.059 37 A CA 0.018 52.059 52.037 0.006 0.000 0.698 37 A CB 2.104 21.064 19.000 -0.066 0.000 1.289 37 A HN 0.894 nan 8.150 nan 0.000 0.404 38 G N 0.281 108.984 108.800 -0.163 0.000 2.387 38 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 38 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 38 G C -0.064 174.683 174.900 -0.255 0.000 1.509 38 G CA 0.058 44.924 45.100 -0.390 0.000 0.806 38 G HN 1.160 nan 8.290 nan 0.000 0.546 39 N N -0.561 117.830 118.700 -0.515 0.000 2.453 39 N HA 0.082 4.822 4.740 0.000 0.000 0.183 39 N C 1.566 177.150 175.510 0.125 0.000 1.041 39 N CA 1.716 54.664 53.050 -0.169 0.000 0.900 39 N CB 0.074 38.479 38.487 -0.136 0.000 0.961 39 N HN 0.850 nan 8.380 nan 0.000 0.443 40 A N -0.255 122.618 122.820 0.088 0.000 2.390 40 A HA 0.351 4.671 4.320 0.000 0.000 0.232 40 A C 0.284 177.858 177.584 -0.016 0.000 1.233 40 A CA -0.376 51.726 52.037 0.108 0.000 0.907 40 A CB 0.218 19.306 19.000 0.147 0.000 0.967 40 A HN 0.128 nan 8.150 nan 0.000 0.512 41 I N 0.693 121.239 120.570 -0.040 0.000 2.396 41 I HA 0.405 4.575 4.170 0.000 0.000 0.292 41 I C -0.610 175.365 176.117 -0.236 0.000 0.999 41 I CA -0.439 60.798 61.300 -0.105 0.000 1.310 41 I CB 1.018 38.968 38.000 -0.082 0.000 1.404 41 I HN -0.006 nan 8.210 nan 0.000 0.496 42 L N 5.743 126.824 121.223 -0.237 0.000 2.505 42 L HA 0.395 4.735 4.340 0.000 0.000 0.266 42 L C 0.112 176.884 176.870 -0.165 0.000 0.954 42 L CA -0.716 53.929 54.840 -0.325 0.000 0.852 42 L CB 2.108 43.967 42.059 -0.333 0.000 1.282 42 L HN 0.854 nan 8.230 nan 0.000 0.403 43 R N 2.231 122.655 120.500 -0.127 0.000 2.570 43 R HA 0.562 4.902 4.340 0.000 0.000 0.277 43 R C 0.053 176.325 176.300 -0.047 0.000 1.039 43 R CA 0.910 56.979 56.100 -0.050 0.000 1.065 43 R CB 0.539 30.832 30.300 -0.011 0.000 0.964 43 R HN 1.619 nan 8.270 nan 0.000 0.428 44 E N 1.352 121.537 120.200 -0.025 0.000 2.621 44 E HA 0.307 4.657 4.350 0.000 0.000 0.263 44 E C 0.484 177.080 176.600 -0.007 0.000 1.033 44 E CA 0.149 56.535 56.400 -0.024 0.000 0.778 44 E CB 0.586 30.264 29.700 -0.036 0.000 1.426 44 E HN 0.928 nan 8.360 nan 0.000 0.394 45 D N 0.506 120.906 120.400 -0.000 0.000 2.378 45 D HA 0.040 4.680 4.640 0.000 0.000 0.222 45 D C 1.973 178.276 176.300 0.005 0.000 0.980 45 D CA 1.799 55.804 54.000 0.009 0.000 0.907 45 D CB -0.497 40.311 40.800 0.012 0.000 0.899 45 D HN 0.705 nan 8.370 nan 0.000 0.527 46 K N -0.007 120.391 120.400 -0.003 0.000 2.062 46 K HA 0.083 4.403 4.320 0.000 0.000 0.205 46 K C 1.168 177.764 176.600 -0.006 0.000 1.051 46 K CA 1.390 57.674 56.287 -0.005 0.000 0.941 46 K CB -0.092 nan 32.500 nan 0.000 0.719 46 K HN 0.454 nan 8.250 nan 0.000 0.440 47 D N 0.019 120.413 120.400 -0.010 0.000 2.513 47 D HA 0.302 4.942 4.640 0.000 0.000 0.295 47 D C -2.879 173.418 176.300 -0.005 0.000 1.202 47 D CA -1.915 52.078 54.000 -0.012 0.000 0.849 47 D CB 0.828 41.613 40.800 -0.026 0.000 1.116 47 D HN 0.138 nan 8.370 nan 0.000 0.502 48 P HA 0.003 nan 4.420 nan 0.000 0.266 48 P C -0.473 176.846 177.300 0.032 0.000 1.186 48 P CA -0.086 63.030 63.100 0.026 0.000 0.767 48 P CB 0.499 32.224 31.700 0.041 0.000 0.820 49 Q N 2.487 122.312 119.800 0.042 0.000 2.263 49 Q HA -0.003 4.337 4.340 0.000 0.000 0.289 49 Q C -0.414 175.640 176.000 0.091 0.000 1.061 49 Q CA 0.834 56.671 55.803 0.056 0.000 0.927 49 Q CB 0.155 28.935 28.738 0.070 0.000 1.154 49 Q HN 0.187 nan 8.270 nan 0.000 0.378 50 K N 3.841 124.300 120.400 0.098 0.000 2.249 50 K HA 0.168 4.488 4.320 0.000 0.000 0.280 50 K C 0.057 176.783 176.600 0.210 0.000 1.033 50 K CA -0.337 56.035 56.287 0.142 0.000 0.946 50 K CB 0.768 33.356 32.500 0.147 0.000 1.005 50 K HN 0.717 nan 8.250 nan 0.000 0.469 51 M N 4.390 124.108 119.600 0.196 0.000 2.249 51 M HA 0.030 4.510 4.480 0.000 0.000 0.340 51 M C -0.943 175.537 176.300 0.301 0.000 1.166 51 M CA 0.438 55.862 55.300 0.205 0.000 1.115 51 M CB 0.227 32.910 32.600 0.139 0.000 1.606 51 M HN 0.608 nan 8.290 nan 0.000 0.448 52 Y N 2.491 122.888 120.300 0.162 0.000 2.669 52 Y HA 0.912 5.462 4.550 0.000 0.000 0.335 52 Y C -1.621 174.393 175.900 0.189 0.000 1.116 52 Y CA -1.266 56.926 58.100 0.154 0.000 1.081 52 Y CB 0.908 39.427 38.460 0.099 0.000 1.297 52 Y HN 0.745 nan 8.280 nan 0.000 0.484 53 A N 0.510 123.458 122.820 0.213 0.000 2.435 53 A HA 0.788 5.108 4.320 0.000 0.000 0.304 53 A C -1.268 176.390 177.584 0.125 0.000 1.064 53 A CA -0.795 51.261 52.037 0.032 0.000 0.727 53 A CB 1.476 20.403 19.000 -0.122 0.000 1.284 53 A HN 0.762 nan 8.150 nan 0.000 0.415 54 T N 1.839 116.426 114.554 0.055 0.000 2.812 54 T HA 0.532 4.882 4.350 0.000 0.000 0.282 54 T C -0.769 173.930 174.700 -0.001 0.000 0.990 54 T CA 0.017 62.162 62.100 0.074 0.000 0.960 54 T CB 0.577 69.559 68.868 0.190 0.000 0.948 54 T HN 0.384 nan 8.240 nan 0.000 0.438 55 I N 3.499 124.035 120.570 -0.056 0.000 2.312 55 I HA 0.311 4.481 4.170 0.000 0.000 0.290 55 I C -0.729 175.323 176.117 -0.109 0.000 1.008 55 I CA -0.495 60.775 61.300 -0.051 0.000 1.226 55 I CB 0.589 38.554 38.000 -0.060 0.000 1.371 55 I HN 0.607 nan 8.210 nan 0.000 0.468 56 Y N 3.973 124.215 120.300 -0.096 0.000 2.404 56 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 56 Y C 0.327 176.250 175.900 0.039 0.000 0.970 56 Y CA -0.618 57.421 58.100 -0.102 0.000 1.180 56 Y CB 0.910 39.201 38.460 -0.281 0.000 1.138 56 Y HN 0.527 nan 8.280 nan 0.000 0.510 57 E N 3.783 124.107 120.200 0.206 0.000 2.176 57 E HA 0.437 4.787 4.350 0.000 0.000 0.267 57 E C -0.942 175.843 176.600 0.308 0.000 0.893 57 E CA -1.013 55.514 56.400 0.212 0.000 0.761 57 E CB 2.038 31.786 29.700 0.079 0.000 1.133 57 E HN 0.718 nan 8.360 nan 0.000 0.409 58 L N 3.424 124.831 121.223 0.307 0.000 2.361 58 L HA 0.294 4.634 4.340 0.000 0.000 0.278 58 L C 0.734 177.653 176.870 0.081 0.000 1.113 58 L CA -0.573 54.369 54.840 0.170 0.000 0.849 58 L CB 0.645 42.763 42.059 0.098 0.000 1.155 58 L HN 0.547 nan 8.230 nan 0.000 0.452 59 K N 4.392 124.822 120.400 0.050 0.000 2.344 59 K HA -0.001 4.319 4.320 0.000 0.000 0.260 59 K C 0.551 177.164 176.600 0.021 0.000 0.988 59 K CA -0.117 56.189 56.287 0.031 0.000 0.909 59 K CB 0.395 32.912 32.500 0.029 0.000 0.968 59 K HN 0.688 nan 8.250 nan 0.000 0.505 60 E N 0.551 120.762 120.200 0.018 0.000 3.182 60 E HA -0.268 4.082 4.350 0.000 0.000 0.399 60 E C 0.443 177.053 176.600 0.017 0.000 1.476 60 E CA 2.019 58.428 56.400 0.016 0.000 1.220 60 E CB -1.192 28.518 29.700 0.016 0.000 1.538 60 E HN 0.918 nan 8.360 nan 0.000 0.480 61 D N 2.487 122.900 120.400 0.021 0.000 2.501 61 D HA 0.192 4.832 4.640 0.000 0.000 0.226 61 D C 0.257 176.575 176.300 0.030 0.000 1.198 61 D CA 0.241 54.256 54.000 0.026 0.000 0.830 61 D CB 0.472 41.290 40.800 0.031 0.000 1.014 61 D HN 0.346 nan 8.370 nan 0.000 0.496 62 K N -1.063 119.346 120.400 0.014 0.000 3.583 62 K HA -0.128 4.192 4.320 0.000 0.000 0.287 62 K C -0.018 176.569 176.600 -0.021 0.000 1.269 62 K CA 0.501 56.784 56.287 -0.007 0.000 0.998 62 K CB -2.552 29.963 32.500 0.025 0.000 1.284 62 K HN 0.267 nan 8.250 nan 0.000 0.472 63 S N 0.864 116.586 115.700 0.037 0.000 2.564 63 S HA 0.335 4.805 4.470 0.000 0.000 0.278 63 S C 0.318 174.952 174.600 0.058 0.000 1.333 63 S CA -0.434 57.823 58.200 0.094 0.000 1.048 63 S CB 0.296 63.572 63.200 0.128 0.000 0.900 63 S HN 0.145 nan 8.310 nan 0.000 0.505 64 Y N 1.822 122.220 120.300 0.164 0.000 2.326 64 Y HA 0.152 4.702 4.550 0.000 0.000 0.333 64 Y C 1.140 177.021 175.900 -0.030 0.000 1.240 64 Y CA -0.161 58.000 58.100 0.102 0.000 1.365 64 Y CB 0.617 39.165 38.460 0.148 0.000 1.289 64 Y HN 0.485 nan 8.280 nan 0.000 0.548 65 N N 2.041 120.821 118.700 0.133 0.000 2.707 65 N HA 0.201 4.941 4.740 0.000 0.000 0.235 65 N C -1.737 173.654 175.510 -0.198 0.000 1.028 65 N CA -0.204 52.814 53.050 -0.054 0.000 0.906 65 N CB 0.759 39.233 38.487 -0.023 0.000 1.131 65 N HN 0.305 nan 8.380 nan 0.000 0.509 66 V N 2.822 122.476 119.914 -0.434 0.000 2.353 66 V HA 0.293 4.413 4.120 0.000 0.000 0.264 66 V C 0.449 176.274 176.094 -0.449 0.000 1.049 66 V CA -0.319 61.589 62.300 -0.654 0.000 0.896 66 V CB 0.727 31.823 31.823 -1.212 0.000 1.025 66 V HN 0.418 nan 8.190 nan 0.000 0.475 67 T N 3.916 118.298 114.554 -0.286 0.000 2.758 67 T HA 0.349 4.699 4.350 0.000 0.000 0.285 67 T C 0.169 174.851 174.700 -0.031 0.000 0.981 67 T CA -0.200 61.821 62.100 -0.132 0.000 0.965 67 T CB 1.232 70.068 68.868 -0.053 0.000 0.927 67 T HN 0.576 nan 8.240 nan 0.000 0.448 68 S N 2.139 117.881 115.700 0.069 0.000 2.462 68 S HA 0.593 5.063 4.470 0.000 0.000 0.294 68 S C -0.447 174.271 174.600 0.196 0.000 1.144 68 S CA -0.638 57.676 58.200 0.190 0.000 1.088 68 S CB 1.394 64.772 63.200 0.296 0.000 1.009 68 S HN 0.577 nan 8.310 nan 0.000 0.484 69 V N 6.997 127.012 119.914 0.169 0.000 2.495 69 V HA 0.759 4.879 4.120 0.000 0.000 0.298 69 V C -1.276 174.855 176.094 0.062 0.000 1.031 69 V CA -0.678 61.624 62.300 0.004 0.000 0.871 69 V CB 1.005 32.854 31.823 0.042 0.000 0.988 69 V HN 0.766 nan 8.190 nan 0.000 0.432 70 L N 4.022 125.215 121.223 -0.049 0.000 2.466 70 L HA 0.645 4.985 4.340 0.000 0.000 0.258 70 L C -1.458 175.447 176.870 0.058 0.000 0.973 70 L CA -0.730 54.138 54.840 0.046 0.000 0.826 70 L CB 1.982 43.992 42.059 -0.081 0.000 1.372 70 L HN 0.624 nan 8.230 nan 0.000 0.409 71 F N 2.456 122.381 119.950 -0.041 0.000 2.335 71 F HA 0.741 5.268 4.527 0.000 0.000 0.365 71 F C 0.047 175.818 175.800 -0.048 0.000 1.122 71 F CA -0.311 57.662 58.000 -0.044 0.000 1.151 71 F CB 0.619 39.617 39.000 -0.003 0.000 1.282 71 F HN 0.852 nan 8.300 nan 0.000 0.513 72 R N 3.371 123.698 120.500 -0.288 0.000 2.574 72 R HA 0.665 5.005 4.340 0.000 0.000 0.288 72 R C 0.509 176.611 176.300 -0.331 0.000 1.004 72 R CA -0.398 55.498 56.100 -0.341 0.000 0.895 72 R CB 0.321 30.502 30.300 -0.198 0.000 1.191 72 R HN 1.299 nan 8.270 nan 0.000 0.444 73 K N -0.152 120.037 120.400 -0.352 0.000 3.150 73 K HA 0.187 4.507 4.320 0.000 0.000 0.267 73 K C 1.196 177.678 176.600 -0.197 0.000 1.028 73 K CA 2.454 58.604 56.287 -0.229 0.000 0.753 73 K CB -3.188 29.231 32.500 -0.136 0.000 1.288 73 K HN 2.889 nan 8.250 nan 0.000 0.473 74 K N -1.975 118.222 120.400 -0.338 0.000 3.407 74 K HA -0.220 4.100 4.320 0.000 0.000 0.312 74 K C 0.363 177.094 176.600 0.218 0.000 1.302 74 K CA 2.558 58.823 56.287 -0.036 0.000 0.931 74 K CB -2.373 30.145 32.500 0.030 0.000 1.257 74 K HN 1.473 nan 8.250 nan 0.000 0.454 75 K N -1.884 118.592 120.400 0.126 0.000 2.409 75 K HA 0.731 5.052 4.320 0.000 0.000 0.252 75 K C -0.684 176.045 176.600 0.215 0.000 1.036 75 K CA -0.344 56.053 56.287 0.184 0.000 0.871 75 K CB 2.316 34.861 32.500 0.074 0.000 1.374 75 K HN 0.327 nan 8.250 nan 0.000 0.459 76 c N 1.843 120.507 118.600 0.107 0.000 2.255 76 c HA 0.388 4.958 4.570 0.000 0.000 0.326 76 c C -0.687 173.257 174.090 -0.243 0.000 1.258 76 c CA -1.098 55.178 56.329 -0.090 0.000 1.676 76 c CB -0.457 41.941 42.510 -0.187 0.000 2.314 76 c HN 0.603 nan 8.230 nan 0.000 0.509 77 D N 1.228 121.474 120.400 -0.256 0.000 2.175 77 D HA 0.403 5.043 4.640 0.000 0.000 0.248 77 D C -0.853 175.245 176.300 -0.336 0.000 1.047 77 D CA -0.014 53.882 54.000 -0.173 0.000 0.883 77 D CB 0.624 41.380 40.800 -0.074 0.000 1.180 77 D HN 0.525 nan 8.370 nan 0.000 0.438 78 Y N 0.847 121.206 120.300 0.098 0.000 2.464 78 Y HA 0.183 4.733 4.550 0.000 0.000 0.326 78 Y C -0.302 175.701 175.900 0.171 0.000 0.969 78 Y CA -1.015 57.147 58.100 0.103 0.000 1.270 78 Y CB 1.015 39.504 38.460 0.048 0.000 1.103 78 Y HN 0.412 nan 8.280 nan 0.000 0.491 79 W N 6.738 128.069 121.300 0.052 0.000 2.481 79 W HA 0.558 5.218 4.660 0.000 0.000 0.320 79 W C -1.520 175.002 176.519 0.006 0.000 1.209 79 W CA -0.545 56.807 57.345 0.012 0.000 1.400 79 W CB 0.566 29.999 29.460 -0.045 0.000 1.361 79 W HN 0.176 nan 8.180 nan 0.000 0.456 80 I N 7.511 127.808 120.570 -0.454 0.000 2.433 80 I HA 0.596 4.766 4.170 0.000 0.000 0.292 80 I C 0.196 175.925 176.117 -0.646 0.000 1.001 80 I CA -0.758 60.273 61.300 -0.447 0.000 1.119 80 I CB 1.257 39.118 38.000 -0.231 0.000 1.289 80 I HN 0.554 nan 8.210 nan 0.000 0.438 81 R N 1.821 121.990 120.500 -0.552 0.000 2.728 81 R HA 0.547 4.887 4.340 0.000 0.000 0.274 81 R C -1.446 174.624 176.300 -0.383 0.000 1.030 81 R CA -0.593 55.242 56.100 -0.443 0.000 0.876 81 R CB 1.117 31.104 30.300 -0.522 0.000 1.259 81 R HN 0.516 nan 8.270 nan 0.000 0.468 82 T N 1.526 115.957 114.554 -0.205 0.000 2.797 82 T HA 0.554 4.904 4.350 0.000 0.000 0.279 82 T C -0.649 174.122 174.700 0.118 0.000 0.991 82 T CA -0.288 61.757 62.100 -0.092 0.000 0.979 82 T CB 0.512 69.387 68.868 0.012 0.000 0.943 82 T HN 0.310 nan 8.240 nan 0.000 0.444 83 F N 2.237 122.235 119.950 0.080 0.000 2.385 83 F HA 0.599 5.126 4.527 -0.000 0.000 0.360 83 F C 0.735 176.672 175.800 0.229 0.000 1.122 83 F CA -1.188 56.907 58.000 0.159 0.000 1.090 83 F CB 0.861 39.925 39.000 0.106 0.000 1.150 83 F HN 0.377 nan 8.300 nan 0.000 0.472 84 V N 5.282 125.456 119.914 0.433 0.000 2.465 84 V HA 0.430 4.550 4.120 0.000 0.000 0.279 84 V C -2.478 173.861 176.094 0.408 0.000 1.045 84 V CA -2.667 59.833 62.300 0.335 0.000 0.938 84 V CB 0.631 32.586 31.823 0.220 0.000 0.986 84 V HN 0.343 nan 8.190 nan 0.000 0.467 85 P HA 0.263 nan 4.420 nan 0.000 0.265 85 P C 0.557 177.892 177.300 0.059 0.000 1.193 85 P CA 0.890 64.120 63.100 0.217 0.000 0.765 85 P CB 1.019 32.803 31.700 0.140 0.000 0.823 86 G N 0.555 109.303 108.800 -0.086 0.000 3.099 86 G HA2 0.182 4.142 3.960 0.000 0.000 0.151 86 G HA3 0.182 4.142 3.960 0.000 0.000 0.151 86 G C 1.269 176.106 174.900 -0.104 0.000 1.265 86 G CA 0.020 45.080 45.100 -0.067 0.000 0.981 86 G HN 0.378 nan 8.290 nan 0.000 0.601 87 S N -0.480 115.159 115.700 -0.101 0.000 2.381 87 S HA -0.128 4.342 4.470 0.000 0.000 0.230 87 S C 0.938 175.474 174.600 -0.108 0.000 1.052 87 S CA 2.493 60.639 58.200 -0.090 0.000 1.068 87 S CB -0.435 62.711 63.200 -0.090 0.000 0.918 87 S HN 0.697 nan 8.310 nan 0.000 0.448 88 Q N -0.759 118.940 119.800 -0.168 0.000 2.482 88 Q HA 0.508 4.848 4.340 0.000 0.000 0.286 88 Q C -3.309 172.535 176.000 -0.260 0.000 1.007 88 Q CA -2.494 53.211 55.803 -0.164 0.000 0.801 88 Q CB 0.936 29.594 28.738 -0.134 0.000 1.455 88 Q HN -0.031 nan 8.270 nan 0.000 0.398 89 P HA 0.006 nan 4.420 nan 0.000 0.260 89 P C 0.667 177.690 177.300 -0.463 0.000 1.172 89 P CA 2.214 65.203 63.100 -0.184 0.000 0.760 89 P CB 0.253 31.990 31.700 0.062 0.000 0.773 90 G N 2.205 110.350 108.800 -1.091 0.000 2.279 90 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 90 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 90 G C 0.073 174.284 174.900 -1.149 0.000 1.015 90 G CA -0.361 43.862 45.100 -1.462 0.000 0.621 90 G HN 0.549 nan 8.290 nan 0.000 0.506 91 E N -0.006 119.597 120.200 -0.995 0.000 2.249 91 E HA 0.644 4.994 4.350 0.000 0.000 0.280 91 E C -0.691 175.276 176.600 -1.055 0.000 1.016 91 E CA -0.331 55.624 56.400 -0.743 0.000 0.830 91 E CB 0.740 30.201 29.700 -0.397 0.000 1.081 91 E HN 0.266 nan 8.360 nan 0.000 0.395 92 F N -0.235 119.644 119.950 -0.118 0.000 2.664 92 F HA 0.439 4.966 4.527 -0.000 0.000 0.317 92 F C 0.262 176.048 175.800 -0.024 0.000 1.108 92 F CA -0.848 57.131 58.000 -0.035 0.000 0.957 92 F CB 2.067 41.073 39.000 0.009 0.000 1.365 92 F HN 0.204 nan 8.300 nan 0.000 0.475 93 T N 0.785 115.500 114.554 0.268 0.000 2.896 93 T HA 0.581 4.931 4.350 0.000 0.000 0.297 93 T C -1.665 173.210 174.700 0.290 0.000 1.108 93 T CA -0.607 61.635 62.100 0.236 0.000 1.004 93 T CB 1.292 70.266 68.868 0.176 0.000 1.159 93 T HN 0.596 nan 8.240 nan 0.000 0.499 94 L N 3.573 124.970 121.223 0.290 0.000 2.410 94 L HA 0.624 4.964 4.340 0.000 0.000 0.273 94 L C 0.793 177.768 176.870 0.175 0.000 1.152 94 L CA 0.506 55.458 54.840 0.187 0.000 0.855 94 L CB 0.200 42.188 42.059 -0.118 0.000 1.129 94 L HN 0.785 nan 8.230 nan 0.000 0.463 95 G N 3.132 112.041 108.800 0.182 0.000 2.448 95 G HA2 0.158 4.118 3.960 0.000 0.000 0.285 95 G HA3 0.158 4.118 3.960 0.000 0.000 0.285 95 G C 0.167 175.165 174.900 0.164 0.000 1.176 95 G CA -0.242 44.951 45.100 0.155 0.000 0.852 95 G HN 1.000 nan 8.290 nan 0.000 0.530 96 N N 0.249 119.033 118.700 0.140 0.000 2.738 96 N HA -0.177 4.563 4.740 0.000 0.000 0.249 96 N C 1.182 176.828 175.510 0.227 0.000 1.047 96 N CA -0.011 53.118 53.050 0.133 0.000 0.707 96 N CB -0.328 38.208 38.487 0.081 0.000 0.937 96 N HN 0.439 nan 8.380 nan 0.000 0.545 97 I N 0.640 121.344 120.570 0.223 0.000 2.423 97 I HA -0.246 3.924 4.170 0.000 0.000 0.254 97 I C 2.541 178.832 176.117 0.290 0.000 1.151 97 I CA 2.442 63.911 61.300 0.282 0.000 1.421 97 I CB -0.718 37.393 38.000 0.184 0.000 1.079 97 I HN 0.512 nan 8.210 nan 0.000 0.431 98 K N 0.036 120.533 120.400 0.163 0.000 2.365 98 K HA -0.066 4.254 4.320 0.000 0.000 0.199 98 K C 1.933 178.555 176.600 0.038 0.000 1.045 98 K CA 1.301 57.648 56.287 0.100 0.000 0.962 98 K CB -1.048 31.488 32.500 0.060 0.000 0.759 98 K HN 0.496 nan 8.250 nan 0.000 0.469 99 S N 0.082 115.750 115.700 -0.054 0.000 2.399 99 S HA -0.035 4.435 4.470 0.000 0.000 0.231 99 S C 0.231 174.632 174.600 -0.333 0.000 1.022 99 S CA 0.593 58.608 58.200 -0.309 0.000 0.983 99 S CB -0.373 62.426 63.200 -0.667 0.000 0.803 99 S HN 0.686 nan 8.310 nan 0.000 0.480 100 Y N 2.097 122.435 120.300 0.062 0.000 2.454 100 Y HA 0.409 4.959 4.550 -0.000 0.000 0.345 100 Y C -2.629 173.318 175.900 0.078 0.000 0.970 100 Y CA -3.138 55.015 58.100 0.088 0.000 1.204 100 Y CB -0.132 38.394 38.460 0.110 0.000 1.122 100 Y HN 0.005 nan 8.280 nan 0.000 0.514 101 P HA 0.131 nan 4.420 nan 0.000 0.267 101 P C 0.952 178.330 177.300 0.130 0.000 1.205 101 P CA 0.980 64.149 63.100 0.116 0.000 0.765 101 P CB 0.892 32.638 31.700 0.077 0.000 0.828 102 G N 2.040 110.909 108.800 0.115 0.000 2.241 102 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 102 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 102 G C -0.136 174.845 174.900 0.134 0.000 0.998 102 G CA -0.263 44.904 45.100 0.112 0.000 0.621 102 G HN 0.564 nan 8.290 nan 0.000 0.519 103 L N 2.224 123.545 121.223 0.164 0.000 2.361 103 L HA 0.652 4.992 4.340 0.000 0.000 0.278 103 L C 1.519 178.484 176.870 0.158 0.000 1.113 103 L CA 1.342 56.289 54.840 0.178 0.000 0.849 103 L CB 1.261 43.447 42.059 0.213 0.000 1.155 103 L HN 0.130 nan 8.230 nan 0.000 0.452 104 T N 1.141 115.784 114.554 0.147 0.000 3.042 104 T HA 0.159 4.509 4.350 0.000 0.000 0.245 104 T C 0.258 175.037 174.700 0.132 0.000 1.029 104 T CA 0.548 62.722 62.100 0.123 0.000 1.120 104 T CB 0.189 69.118 68.868 0.101 0.000 0.917 104 T HN 0.535 nan 8.240 nan 0.000 0.467 105 S N -0.362 115.431 115.700 0.155 0.000 2.550 105 S HA 0.659 5.129 4.470 0.000 0.000 0.270 105 S C -2.372 172.368 174.600 0.234 0.000 1.145 105 S CA -0.691 57.607 58.200 0.163 0.000 0.852 105 S CB 1.642 64.910 63.200 0.114 0.000 1.119 105 S HN 0.286 nan 8.310 nan 0.000 0.465 106 Y N 2.873 123.224 120.300 0.084 0.000 2.399 106 Y HA 0.674 5.224 4.550 -0.000 0.000 0.327 106 Y C -1.894 174.052 175.900 0.078 0.000 1.111 106 Y CA -0.785 57.367 58.100 0.087 0.000 1.047 106 Y CB 1.565 40.068 38.460 0.073 0.000 1.259 106 Y HN 0.766 nan 8.280 nan 0.000 0.434 107 L N 7.085 128.222 121.223 -0.143 0.000 2.439 107 L HA 0.814 5.154 4.340 0.000 0.000 0.270 107 L C -1.942 174.853 176.870 -0.124 0.000 0.972 107 L CA -0.634 54.185 54.840 -0.036 0.000 0.836 107 L CB 1.693 43.759 42.059 0.012 0.000 1.255 107 L HN 0.377 nan 8.230 nan 0.000 0.404 108 V N 4.622 124.491 119.914 -0.074 0.000 2.532 108 V HA 0.733 4.853 4.120 0.000 0.000 0.295 108 V C -0.292 175.734 176.094 -0.114 0.000 1.041 108 V CA -0.630 61.557 62.300 -0.189 0.000 0.926 108 V CB 1.677 33.340 31.823 -0.266 0.000 0.992 108 V HN 0.832 nan 8.190 nan 0.000 0.457 109 R N 2.750 123.144 120.500 -0.176 0.000 2.512 109 R HA 0.534 4.874 4.340 0.000 0.000 0.291 109 R C -1.806 174.380 176.300 -0.190 0.000 1.097 109 R CA -0.399 55.610 56.100 -0.152 0.000 0.940 109 R CB 1.836 32.096 30.300 -0.065 0.000 1.198 109 R HN 0.503 nan 8.270 nan 0.000 0.429 110 V N 6.388 126.146 119.914 -0.261 0.000 2.370 110 V HA 0.046 4.166 4.120 0.000 0.000 0.257 110 V C 1.346 177.324 176.094 -0.194 0.000 1.064 110 V CA -0.156 61.988 62.300 -0.261 0.000 0.975 110 V CB 0.830 32.408 31.823 -0.409 0.000 1.067 110 V HN 0.754 nan 8.190 nan 0.000 0.485 111 V N 3.862 123.691 119.914 -0.141 0.000 2.244 111 V HA -0.058 4.062 4.120 0.000 0.000 0.244 111 V C 1.055 177.054 176.094 -0.159 0.000 1.042 111 V CA 1.906 64.105 62.300 -0.167 0.000 1.006 111 V CB -0.172 31.496 31.823 -0.258 0.000 0.641 111 V HN 0.968 nan 8.190 nan 0.000 0.446 112 S N -2.027 113.595 115.700 -0.130 0.000 2.556 112 S HA 0.659 5.129 4.470 0.000 0.000 0.271 112 S C -0.757 173.818 174.600 -0.043 0.000 1.135 112 S CA -0.217 57.936 58.200 -0.078 0.000 0.858 112 S CB 2.521 65.679 63.200 -0.069 0.000 1.114 112 S HN 0.349 nan 8.310 nan 0.000 0.468 113 T N 0.844 115.351 114.554 -0.079 0.000 2.957 113 T HA 0.426 4.776 4.350 0.000 0.000 0.336 113 T C -1.027 173.514 174.700 -0.264 0.000 1.462 113 T CA -0.491 61.524 62.100 -0.142 0.000 1.073 113 T CB 1.127 69.891 68.868 -0.174 0.000 1.319 113 T HN 0.872 nan 8.240 nan 0.000 0.485 114 N N 2.774 121.314 118.700 -0.267 0.000 2.251 114 N HA 0.105 4.845 4.740 0.000 0.000 0.217 114 N C 0.679 176.248 175.510 0.100 0.000 1.124 114 N CA -0.088 52.894 53.050 -0.114 0.000 0.843 114 N CB -0.596 37.770 38.487 -0.201 0.000 1.024 114 N HN 0.817 nan 8.380 nan 0.000 0.501 115 Y N 0.044 120.442 120.300 0.164 0.000 2.769 115 Y HA -0.438 4.112 4.550 0.000 0.000 0.487 115 Y C 1.457 177.432 175.900 0.126 0.000 1.131 115 Y CA 2.288 60.540 58.100 0.252 0.000 2.888 115 Y CB -1.856 36.679 38.460 0.125 0.000 0.920 115 Y HN 0.526 nan 8.280 nan 0.000 0.553 116 N N -0.512 118.284 118.700 0.159 0.000 2.299 116 N HA 0.357 5.097 4.740 0.000 0.000 0.187 116 N C 1.230 176.723 175.510 -0.028 0.000 1.099 116 N CA 1.334 54.384 53.050 -0.001 0.000 0.867 116 N CB -0.144 38.347 38.487 0.007 0.000 0.974 116 N HN 0.701 nan 8.380 nan 0.000 0.477 117 Q N 0.154 119.965 119.800 0.019 0.000 2.620 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.232 117 Q C 0.471 176.639 176.000 0.279 0.000 0.836 117 Q CA 0.755 56.611 55.803 0.088 0.000 0.938 117 Q CB -0.304 28.493 28.738 0.099 0.000 1.242 117 Q HN 0.778 nan 8.270 nan 0.000 0.624 118 H N -3.263 116.022 119.070 0.359 0.000 2.977 118 H HA 0.888 5.444 4.556 0.000 0.000 0.350 118 H C -1.235 174.203 175.328 0.182 0.000 1.238 118 H CA -0.886 55.361 56.048 0.332 0.000 1.124 118 H CB 1.525 31.390 29.762 0.171 0.000 1.866 118 H HN 0.752 nan 8.280 nan 0.000 0.550 119 A N 1.634 124.554 122.820 0.166 0.000 2.594 119 A HA 0.507 4.827 4.320 0.000 0.000 0.296 119 A C -1.352 176.218 177.584 -0.023 0.000 1.061 119 A CA -0.823 51.187 52.037 -0.045 0.000 0.689 119 A CB 1.936 20.657 19.000 -0.465 0.000 1.280 119 A HN 0.608 nan 8.150 nan 0.000 0.406 120 M N 2.508 122.092 119.600 -0.026 0.000 2.134 120 M HA 0.455 4.935 4.480 0.000 0.000 0.310 120 M C -1.261 175.007 176.300 -0.053 0.000 0.966 120 M CA -0.615 54.662 55.300 -0.038 0.000 0.922 120 M CB 1.732 34.326 32.600 -0.011 0.000 1.537 120 M HN 0.441 nan 8.290 nan 0.000 0.424 121 V N 4.018 123.882 119.914 -0.084 0.000 2.495 121 V HA 0.458 4.578 4.120 0.000 0.000 0.298 121 V C -0.898 175.103 176.094 -0.155 0.000 1.031 121 V CA -0.725 61.472 62.300 -0.173 0.000 0.871 121 V CB 1.993 33.680 31.823 -0.226 0.000 0.988 121 V HN 0.673 nan 8.190 nan 0.000 0.432 122 F N 5.550 125.305 119.950 -0.325 0.000 2.404 122 F HA 0.776 5.303 4.527 0.000 0.000 0.339 122 F C -0.917 174.601 175.800 -0.471 0.000 1.105 122 F CA -0.721 57.190 58.000 -0.149 0.000 1.087 122 F CB 0.866 39.880 39.000 0.023 0.000 1.143 122 F HN 0.357 nan 8.300 nan 0.000 0.491 123 F N 4.484 124.068 119.950 -0.610 0.000 2.532 123 F HA 0.517 5.044 4.527 0.000 0.000 0.321 123 F C -0.567 174.799 175.800 -0.724 0.000 1.089 123 F CA -1.024 56.670 58.000 -0.510 0.000 0.926 123 F CB 2.076 40.885 39.000 -0.319 0.000 1.168 123 F HN 0.328 nan 8.300 nan 0.000 0.459 124 K N 3.083 123.297 120.400 -0.310 0.000 2.541 124 K HA 0.380 4.700 4.320 0.000 0.000 0.250 124 K C -1.584 174.901 176.600 -0.191 0.000 0.950 124 K CA -0.773 55.431 56.287 -0.138 0.000 0.805 124 K CB 1.576 34.142 32.500 0.111 0.000 1.166 124 K HN 0.633 nan 8.250 nan 0.000 0.430 125 K N 4.454 124.827 120.400 -0.046 0.000 2.507 125 K HA 0.295 4.615 4.320 0.000 0.000 0.252 125 K C -1.665 175.050 176.600 0.193 0.000 0.943 125 K CA -0.633 55.682 56.287 0.046 0.000 0.808 125 K CB 1.914 34.473 32.500 0.097 0.000 1.142 125 K HN 0.391 nan 8.250 nan 0.000 0.426 126 V N 3.085 123.105 119.914 0.177 0.000 2.333 126 V HA 0.288 4.408 4.120 0.000 0.000 0.274 126 V C -0.295 175.919 176.094 0.200 0.000 1.028 126 V CA -0.417 61.984 62.300 0.169 0.000 0.851 126 V CB 1.066 32.953 31.823 0.108 0.000 1.000 126 V HN 0.777 nan 8.190 nan 0.000 0.456 127 S N 3.930 119.781 115.700 0.253 0.000 2.557 127 S HA 0.480 4.950 4.470 0.000 0.000 0.291 127 S C 0.014 174.739 174.600 0.207 0.000 1.116 127 S CA -0.432 57.906 58.200 0.230 0.000 0.992 127 S CB 1.329 64.670 63.200 0.234 0.000 1.028 127 S HN 0.823 nan 8.310 nan 0.000 0.484 128 Q N 2.960 122.847 119.800 0.145 0.000 2.461 128 Q HA -0.296 4.044 4.340 0.000 0.000 0.264 128 Q C 0.312 176.364 176.000 0.087 0.000 1.085 128 Q CA 1.146 57.015 55.803 0.110 0.000 1.006 128 Q CB -1.975 26.830 28.738 0.113 0.000 1.437 128 Q HN 0.999 nan 8.270 nan 0.000 0.514 129 N N -2.424 116.325 118.700 0.083 0.000 2.980 129 N HA -0.179 4.561 4.740 0.000 0.000 0.213 129 N C -0.720 174.800 175.510 0.016 0.000 0.892 129 N CA 1.067 54.146 53.050 0.048 0.000 1.025 129 N CB -0.170 38.339 38.487 0.037 0.000 1.030 129 N HN 0.285 nan 8.380 nan 0.000 0.585 130 R N 1.394 121.898 120.500 0.007 0.000 2.459 130 R HA 0.351 4.691 4.340 0.000 0.000 0.281 130 R C -0.243 175.957 176.300 -0.166 0.000 1.050 130 R CA -0.287 55.741 56.100 -0.121 0.000 1.055 130 R CB 1.162 31.337 30.300 -0.209 0.000 1.045 130 R HN 0.171 nan 8.270 nan 0.000 0.495 131 E N 2.541 122.592 120.200 -0.247 0.000 2.102 131 E HA 0.182 4.532 4.350 0.000 0.000 0.263 131 E C -1.354 175.140 176.600 -0.177 0.000 0.894 131 E CA -0.424 55.905 56.400 -0.118 0.000 0.746 131 E CB 0.584 30.260 29.700 -0.040 0.000 1.129 131 E HN 0.389 nan 8.360 nan 0.000 0.416 132 Y N 3.641 123.998 120.300 0.094 0.000 2.457 132 Y HA 0.522 5.072 4.550 -0.000 0.000 0.333 132 Y C -0.175 175.816 175.900 0.150 0.000 1.119 132 Y CA -0.836 57.320 58.100 0.092 0.000 1.143 132 Y CB 1.100 39.567 38.460 0.011 0.000 1.230 132 Y HN 0.440 nan 8.280 nan 0.000 0.469 133 F N -0.180 119.805 119.950 0.058 0.000 2.645 133 F HA 0.835 5.362 4.527 -0.000 0.000 0.310 133 F C -1.554 174.170 175.800 -0.127 0.000 1.102 133 F CA -1.606 56.308 58.000 -0.142 0.000 0.952 133 F CB 1.868 40.752 39.000 -0.192 0.000 1.326 133 F HN 0.451 nan 8.300 nan 0.000 0.456 134 K N 2.150 122.377 120.400 -0.289 0.000 2.556 134 K HA 0.808 5.128 4.320 0.000 0.000 0.274 134 K C -2.139 174.461 176.600 0.000 0.000 0.966 134 K CA -0.894 55.261 56.287 -0.219 0.000 0.865 134 K CB 2.796 35.214 32.500 -0.137 0.000 1.444 134 K HN 0.846 nan 8.250 nan 0.000 0.433 135 I N 0.924 121.574 120.570 0.133 0.000 2.646 135 I HA 0.352 4.522 4.170 0.000 0.000 0.299 135 I C -0.814 175.495 176.117 0.320 0.000 1.036 135 I CA -1.061 60.442 61.300 0.338 0.000 1.074 135 I CB 2.489 40.777 38.000 0.479 0.000 1.258 135 I HN 0.609 nan 8.210 nan 0.000 0.430 136 T N 5.877 120.560 114.554 0.215 0.000 2.840 136 T HA 0.375 4.725 4.350 0.000 0.000 0.287 136 T C -0.441 174.046 174.700 -0.355 0.000 0.991 136 T CA -0.385 61.641 62.100 -0.124 0.000 0.964 136 T CB 1.312 69.997 68.868 -0.305 0.000 0.954 136 T HN 0.348 nan 8.240 nan 0.000 0.438 137 L N 5.007 125.857 121.223 -0.621 0.000 2.282 137 L HA 0.384 4.724 4.340 0.000 0.000 0.287 137 L C -1.000 175.734 176.870 -0.225 0.000 1.075 137 L CA -0.612 53.860 54.840 -0.613 0.000 0.839 137 L CB -0.045 41.366 42.059 -1.080 0.000 1.219 137 L HN 0.632 nan 8.230 nan 0.000 0.434 138 Y N 2.741 122.976 120.300 -0.107 0.000 2.327 138 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 138 Y C 0.878 176.906 175.900 0.213 0.000 1.035 138 Y CA -1.001 57.097 58.100 -0.003 0.000 1.165 138 Y CB 1.694 39.953 38.460 -0.336 0.000 1.181 138 Y HN 0.502 nan 8.280 nan 0.000 0.494 139 G N 2.953 112.064 108.800 0.519 0.000 2.416 139 G HA2 0.394 4.354 3.960 0.000 0.000 0.324 139 G HA3 0.394 4.354 3.960 0.000 0.000 0.324 139 G C 0.483 175.684 174.900 0.501 0.000 1.194 139 G CA -0.734 44.649 45.100 0.473 0.000 0.922 139 G HN 0.627 nan 8.290 nan 0.000 0.467 140 R N 0.241 120.933 120.500 0.321 0.000 2.148 140 R HA 0.031 4.371 4.340 0.000 0.000 0.227 140 R C 1.752 178.167 176.300 0.192 0.000 1.103 140 R CA 1.608 57.700 56.100 -0.014 0.000 0.983 140 R CB -0.075 30.101 30.300 -0.207 0.000 0.874 140 R HN 0.676 nan 8.270 nan 0.000 0.451 141 T N -3.621 111.056 114.554 0.204 0.000 2.938 141 T HA 0.320 4.670 4.350 0.000 0.000 0.285 141 T C 0.613 175.290 174.700 -0.039 0.000 1.028 141 T CA -0.921 61.231 62.100 0.088 0.000 1.005 141 T CB 1.696 70.571 68.868 0.012 0.000 1.157 141 T HN -0.060 nan 8.240 nan 0.000 0.550 142 K N -0.122 120.055 120.400 -0.371 0.000 2.228 142 K HA 0.103 4.423 4.320 0.000 0.000 0.202 142 K C 0.529 177.069 176.600 -0.101 0.000 1.051 142 K CA 0.607 56.673 56.287 -0.368 0.000 0.960 142 K CB 0.206 32.416 32.500 -0.484 0.000 0.743 142 K HN 0.479 nan 8.250 nan 0.000 0.458 143 E N 0.492 120.656 120.200 -0.059 0.000 2.207 143 E HA 0.510 4.860 4.350 0.000 0.000 0.270 143 E C -0.785 175.833 176.600 0.031 0.000 0.927 143 E CA -0.593 55.802 56.400 -0.008 0.000 0.799 143 E CB 2.142 31.828 29.700 -0.023 0.000 1.172 143 E HN 0.115 nan 8.360 nan 0.000 0.404 144 L N 0.670 121.919 121.223 0.043 0.000 2.359 144 L HA 0.599 4.939 4.340 0.000 0.000 0.256 144 L C 0.609 177.498 176.870 0.031 0.000 1.026 144 L CA -1.006 53.870 54.840 0.060 0.000 0.828 144 L CB 2.674 44.787 42.059 0.090 0.000 1.406 144 L HN 0.786 nan 8.230 nan 0.000 0.413 145 T N -2.305 112.267 114.554 0.030 0.000 2.900 145 T HA 0.053 4.403 4.350 0.000 0.000 0.307 145 T C 1.047 175.749 174.700 0.003 0.000 1.065 145 T CA -0.225 61.882 62.100 0.013 0.000 1.105 145 T CB 1.141 70.018 68.868 0.015 0.000 0.979 145 T HN 0.546 nan 8.240 nan 0.000 0.544 146 S N 0.556 116.251 115.700 -0.009 0.000 2.383 146 S HA -0.128 4.342 4.470 0.000 0.000 0.229 146 S C 1.866 176.473 174.600 0.011 0.000 1.030 146 S CA 1.458 59.649 58.200 -0.015 0.000 1.002 146 S CB -0.549 62.639 63.200 -0.020 0.000 0.829 146 S HN 0.922 nan 8.310 nan 0.000 0.467 147 E N 0.802 121.009 120.200 0.011 0.000 2.033 147 E HA -0.185 4.165 4.350 0.000 0.000 0.199 147 E C 2.001 178.615 176.600 0.022 0.000 1.011 147 E CA 1.261 57.670 56.400 0.015 0.000 0.815 147 E CB -0.201 29.502 29.700 0.006 0.000 0.755 147 E HN 0.407 nan 8.360 nan 0.000 0.451 148 L N 0.451 121.672 121.223 -0.004 0.000 2.046 148 L HA -0.205 4.135 4.340 0.000 0.000 0.208 148 L C 2.602 179.542 176.870 0.116 0.000 1.077 148 L CA 1.359 56.189 54.840 -0.018 0.000 0.747 148 L CB -0.236 41.755 42.059 -0.113 0.000 0.896 148 L HN 0.094 nan 8.230 nan 0.000 0.432 149 K N -0.758 119.729 120.400 0.145 0.000 2.057 149 K HA -0.135 4.185 4.320 0.000 0.000 0.206 149 K C 2.134 178.953 176.600 0.365 0.000 1.050 149 K CA 1.362 57.834 56.287 0.309 0.000 0.935 149 K CB -0.096 32.476 32.500 0.120 0.000 0.715 149 K HN 0.146 nan 8.250 nan 0.000 0.439 150 E N 0.928 121.240 120.200 0.186 0.000 2.107 150 E HA -0.146 4.204 4.350 0.000 0.000 0.191 150 E C 1.654 178.354 176.600 0.166 0.000 0.982 150 E CA 1.176 57.671 56.400 0.158 0.000 0.809 150 E CB -0.496 29.252 29.700 0.080 0.000 0.756 150 E HN 0.427 nan 8.360 nan 0.000 0.459 151 N N 0.053 118.846 118.700 0.155 0.000 2.149 151 N HA -0.166 4.574 4.740 0.000 0.000 0.188 151 N C 1.546 177.194 175.510 0.230 0.000 1.019 151 N CA 1.710 54.848 53.050 0.147 0.000 0.857 151 N CB -0.419 38.123 38.487 0.092 0.000 0.997 151 N HN 0.411 nan 8.380 nan 0.000 0.426 152 F N 0.501 120.540 119.950 0.147 0.000 2.206 152 F HA 0.099 4.626 4.527 0.000 0.000 0.298 152 F C 1.840 177.772 175.800 0.219 0.000 1.090 152 F CA 0.944 59.062 58.000 0.197 0.000 1.323 152 F CB -0.086 39.021 39.000 0.178 0.000 1.028 152 F HN 0.041 nan 8.300 nan 0.000 0.492 153 I N 0.258 120.839 120.570 0.018 0.000 2.286 153 I HA -0.265 3.905 4.170 0.000 0.000 0.248 153 I C 2.503 178.581 176.117 -0.065 0.000 1.115 153 I CA 1.266 62.508 61.300 -0.097 0.000 1.392 153 I CB -0.585 37.487 38.000 0.119 0.000 1.065 153 I HN 0.135 nan 8.210 nan 0.000 0.418 154 R N 0.305 120.826 120.500 0.036 0.000 2.070 154 R HA -0.200 4.140 4.340 0.000 0.000 0.233 154 R C 2.307 178.647 176.300 0.067 0.000 1.137 154 R CA 1.801 57.932 56.100 0.052 0.000 0.945 154 R CB -0.489 29.862 30.300 0.084 0.000 0.845 154 R HN 0.202 nan 8.270 nan 0.000 0.430 155 F N 1.095 121.018 119.950 -0.045 0.000 2.095 155 F HA -0.209 4.318 4.527 0.000 0.000 0.298 155 F C 2.194 177.960 175.800 -0.057 0.000 1.104 155 F CA 1.699 59.682 58.000 -0.028 0.000 1.232 155 F CB -0.543 38.473 39.000 0.027 0.000 0.987 155 F HN -0.088 nan 8.300 nan 0.000 0.475 156 S N 0.140 115.693 115.700 -0.244 0.000 2.387 156 S HA -0.246 4.224 4.470 0.000 0.000 0.230 156 S C 1.970 176.440 174.600 -0.217 0.000 1.035 156 S CA 1.696 59.700 58.200 -0.326 0.000 1.014 156 S CB -0.342 62.571 63.200 -0.479 0.000 0.836 156 S HN 0.403 nan 8.310 nan 0.000 0.466 157 K N 1.130 121.435 120.400 -0.159 0.000 2.103 157 K HA -0.028 4.292 4.320 0.000 0.000 0.204 157 K C 2.519 179.054 176.600 -0.108 0.000 1.052 157 K CA 1.255 57.482 56.287 -0.100 0.000 0.945 157 K CB -0.256 32.210 32.500 -0.057 0.000 0.722 157 K HN 0.458 nan 8.250 nan 0.000 0.443 158 S N 1.051 116.672 115.700 -0.131 0.000 2.440 158 S HA -0.120 4.350 4.470 0.000 0.000 0.240 158 S C 1.387 175.874 174.600 -0.189 0.000 1.014 158 S CA 0.939 59.062 58.200 -0.129 0.000 0.980 158 S CB -0.333 62.819 63.200 -0.081 0.000 0.775 158 S HN 0.235 nan 8.310 nan 0.000 0.499 159 L N 0.948 122.022 121.223 -0.249 0.000 2.848 159 L HA 0.428 4.768 4.340 0.000 0.000 0.240 159 L C 1.574 178.406 176.870 -0.064 0.000 1.232 159 L CA 0.098 54.819 54.840 -0.200 0.000 1.031 159 L CB -0.601 41.322 42.059 -0.226 0.000 1.338 159 L HN 0.542 nan 8.230 nan 0.000 0.509 160 G N 0.619 109.379 108.800 -0.066 0.000 2.162 160 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 160 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 160 G C 0.181 175.066 174.900 -0.025 0.000 0.976 160 G CA -0.117 44.962 45.100 -0.036 0.000 0.655 160 G HN 0.303 nan 8.290 nan 0.000 0.533 161 L N 2.522 123.732 121.223 -0.021 0.000 2.281 161 L HA 0.400 4.740 4.340 0.000 0.000 0.285 161 L C -1.213 175.623 176.870 -0.058 0.000 1.074 161 L CA -2.047 52.753 54.840 -0.067 0.000 0.817 161 L CB 1.028 43.051 42.059 -0.060 0.000 1.168 161 L HN 0.002 nan 8.230 nan 0.000 0.434 162 P HA 0.138 nan 4.420 nan 0.000 0.274 162 P C 0.520 177.849 177.300 0.048 0.000 1.256 162 P CA -0.221 62.883 63.100 0.006 0.000 0.795 162 P CB 0.694 32.410 31.700 0.027 0.000 1.038 163 E N 1.294 121.521 120.200 0.045 0.000 2.160 163 E HA -0.230 4.120 4.350 0.000 0.000 0.195 163 E C 1.384 178.026 176.600 0.071 0.000 0.991 163 E CA 1.804 58.237 56.400 0.056 0.000 0.810 163 E CB -1.324 28.410 29.700 0.056 0.000 0.742 163 E HN 0.707 nan 8.360 nan 0.000 0.466 164 N N -0.540 118.209 118.700 0.082 0.000 2.521 164 N HA -0.115 4.625 4.740 0.000 0.000 0.188 164 N C 0.743 176.246 175.510 -0.012 0.000 1.146 164 N CA 0.700 53.778 53.050 0.046 0.000 0.893 164 N CB -0.314 38.195 38.487 0.037 0.000 0.975 164 N HN 0.611 nan 8.380 nan 0.000 0.451 165 H N 0.013 119.064 119.070 -0.032 0.000 2.505 165 H HA 0.365 4.921 4.556 -0.000 0.000 0.289 165 H C -0.210 175.070 175.328 -0.081 0.000 1.052 165 H CA -0.136 55.876 56.048 -0.060 0.000 1.156 165 H CB 0.864 30.579 29.762 -0.078 0.000 1.507 165 H HN 0.175 nan 8.280 nan 0.000 0.548 166 I N 1.938 122.516 120.570 0.012 0.000 2.439 166 I HA 0.178 4.348 4.170 0.000 0.000 0.285 166 I C -0.155 175.940 176.117 -0.037 0.000 1.021 166 I CA -0.938 60.331 61.300 -0.051 0.000 1.091 166 I CB 2.228 40.179 38.000 -0.083 0.000 1.242 166 I HN -0.176 nan 8.210 nan 0.000 0.439 167 V N 3.357 123.210 119.914 -0.101 0.000 2.960 167 V HA 0.646 4.766 4.120 0.000 0.000 0.315 167 V C -1.403 174.541 176.094 -0.250 0.000 1.087 167 V CA -0.574 61.698 62.300 -0.046 0.000 0.982 167 V CB 2.301 34.128 31.823 0.005 0.000 1.039 167 V HN 0.487 nan 8.190 nan 0.000 0.437 168 F N 2.465 122.482 119.950 0.111 0.000 2.532 168 F HA 0.618 5.145 4.527 -0.000 0.000 0.365 168 F C -2.311 173.531 175.800 0.069 0.000 1.112 168 F CA -2.004 56.053 58.000 0.094 0.000 1.082 168 F CB 1.485 40.539 39.000 0.091 0.000 1.319 168 F HN 0.379 nan 8.300 nan 0.000 0.457 169 P HA -0.044 nan 4.420 nan 0.000 0.264 169 P C -0.243 177.141 177.300 0.140 0.000 1.193 169 P CA 0.057 63.244 63.100 0.145 0.000 0.763 169 P CB 0.932 32.714 31.700 0.137 0.000 0.810 170 V N 6.623 126.609 119.914 0.119 0.000 2.508 170 V HA 0.177 4.297 4.120 0.000 0.000 0.281 170 V C -2.006 174.137 176.094 0.081 0.000 1.041 170 V CA -2.117 60.239 62.300 0.092 0.000 1.016 170 V CB 0.442 32.311 31.823 0.077 0.000 0.984 170 V HN 0.513 nan 8.190 nan 0.000 0.478 171 P HA 0.180 nan 4.420 nan 0.000 0.265 171 P C -0.534 176.786 177.300 0.034 0.000 1.187 171 P CA 0.503 63.615 63.100 0.020 0.000 0.766 171 P CB 0.258 31.939 31.700 -0.031 0.000 0.820 172 I N -1.216 119.378 120.570 0.040 0.000 3.174 172 I HA 0.525 4.695 4.170 0.000 0.000 0.313 172 I C -0.204 175.910 176.117 -0.004 0.000 1.155 172 I CA -0.797 60.525 61.300 0.036 0.000 0.977 172 I CB 2.552 40.610 38.000 0.097 0.000 1.248 172 I HN -0.024 nan 8.210 nan 0.000 0.453 173 D N 0.906 121.278 120.400 -0.047 0.000 2.417 173 D HA 0.089 4.729 4.640 0.000 0.000 0.207 173 D C -0.023 176.204 176.300 -0.122 0.000 1.075 173 D CA 0.489 54.451 54.000 -0.062 0.000 0.851 173 D CB 0.360 41.124 40.800 -0.060 0.000 0.976 173 D HN 0.531 nan 8.370 nan 0.000 0.505 174 Q N -0.458 119.185 119.800 -0.262 0.000 2.304 174 Q HA 0.204 4.544 4.340 0.000 0.000 0.260 174 Q C 0.950 176.788 176.000 -0.270 0.000 0.965 174 Q CA 0.014 55.528 55.803 -0.482 0.000 0.898 174 Q CB 1.037 28.941 28.738 -1.389 0.000 1.196 174 Q HN 0.134 nan 8.270 nan 0.000 0.402 175 c N 0.395 118.898 118.600 -0.163 0.000 5.861 175 c HA -0.265 4.305 4.570 0.000 0.000 0.325 175 c C 1.384 175.498 174.090 0.039 0.000 2.404 175 c CA 1.036 57.346 56.329 -0.032 0.000 2.167 175 c CB -2.408 40.087 42.510 -0.025 0.000 3.197 175 c HN 0.974 nan 8.230 nan 0.000 0.285 176 I N -0.759 119.848 120.570 0.061 0.000 3.891 176 I HA 0.434 4.604 4.170 0.000 0.000 0.331 176 I C -0.028 176.192 176.117 0.171 0.000 1.406 176 I CA 0.259 61.641 61.300 0.137 0.000 1.139 176 I CB -0.298 37.847 38.000 0.241 0.000 1.056 176 I HN 0.362 nan 8.210 nan 0.000 0.399 177 D N 0.000 120.458 120.400 0.097 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.052 54.000 0.087 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