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 3dsz_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLIPAPPLSK VPLQQNFQDN QFHGKWYQVG RAGNAALRED KDPQKMTAQI DATA SEQUENCE YELKEDKSYN VTAVRFRKKK cDYLTMTFVP GSQPGEFTLG NIKSYPGLTS DATA SEQUENCE YLVRVVSTNY NQHAMVFFKK VSQNREYFSI TLLGRTKELA SELKENFIRF DATA SEQUENCE SKSLGLPENH IVFPVPIDQc IDG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.313 176.300 0.021 0.000 2.045 6 D CA 0.000 54.007 54.000 0.011 0.000 0.868 6 D CB 0.000 40.806 40.800 0.010 0.000 0.688 7 L N 1.031 122.255 121.223 0.002 0.000 2.333 7 L HA 0.610 4.950 4.340 0.000 0.000 0.269 7 L C 0.143 177.026 176.870 0.022 0.000 1.010 7 L CA -1.135 53.712 54.840 0.012 0.000 0.818 7 L CB 1.588 43.615 42.059 -0.052 0.000 1.306 7 L HN 0.308 nan 8.230 nan 0.000 0.430 8 I N 3.059 123.655 120.570 0.043 0.000 2.618 8 I HA 0.087 4.257 4.170 0.000 0.000 0.284 8 I C -1.900 174.311 176.117 0.156 0.000 1.146 8 I CA -1.357 59.979 61.300 0.060 0.000 1.425 8 I CB 0.665 38.680 38.000 0.025 0.000 1.383 8 I HN 0.290 nan 8.210 nan 0.000 0.562 9 P HA 0.051 nan 4.420 nan 0.000 0.268 9 P C -0.678 176.614 177.300 -0.013 0.000 1.205 9 P CA -0.305 62.816 63.100 0.034 0.000 0.771 9 P CB 0.519 32.202 31.700 -0.029 0.000 0.858 10 A N 5.219 127.991 122.820 -0.081 0.000 2.477 10 A HA 0.373 4.693 4.320 0.000 0.000 0.246 10 A C -1.749 175.583 177.584 -0.419 0.000 1.078 10 A CA -0.827 50.963 52.037 -0.412 0.000 0.770 10 A CB -1.046 17.875 19.000 -0.132 0.000 1.011 10 A HN 0.448 nan 8.150 nan 0.000 0.494 11 P HA 0.340 nan 4.420 nan 0.000 0.276 11 P C -2.754 174.393 177.300 -0.254 0.000 1.252 11 P CA -1.395 61.482 63.100 -0.372 0.000 0.802 11 P CB 0.128 31.571 31.700 -0.429 0.000 1.035 12 P HA 0.099 nan 4.420 nan 0.000 0.275 12 P C 0.929 178.115 177.300 -0.189 0.000 1.227 12 P CA -0.335 62.675 63.100 -0.150 0.000 0.781 12 P CB 0.573 32.202 31.700 -0.117 0.000 0.906 13 L N 2.376 123.496 121.223 -0.171 0.000 2.450 13 L HA -0.139 4.201 4.340 0.000 0.000 0.224 13 L C 2.419 179.174 176.870 -0.192 0.000 1.149 13 L CA 1.734 56.442 54.840 -0.220 0.000 0.816 13 L CB -2.068 39.899 42.059 -0.154 0.000 0.932 13 L HN 0.471 nan 8.230 nan 0.000 0.449 14 S N -1.415 114.200 115.700 -0.142 0.000 2.447 14 S HA -0.146 4.324 4.470 0.000 0.000 0.233 14 S C 1.739 176.275 174.600 -0.106 0.000 1.006 14 S CA 0.593 58.728 58.200 -0.109 0.000 0.957 14 S CB -0.241 62.908 63.200 -0.083 0.000 0.773 14 S HN 0.437 nan 8.310 nan 0.000 0.507 15 K N 0.823 121.143 120.400 -0.133 0.000 2.444 15 K HA 0.240 4.561 4.320 0.000 0.000 0.193 15 K C -0.669 175.892 176.600 -0.065 0.000 1.024 15 K CA 0.043 56.271 56.287 -0.099 0.000 1.077 15 K CB 0.493 32.914 32.500 -0.131 0.000 0.833 15 K HN 0.243 nan 8.250 nan 0.000 0.517 16 V N 3.437 123.254 119.914 -0.162 0.000 2.293 16 V HA 0.201 4.321 4.120 0.000 0.000 0.275 16 V C -2.359 173.649 176.094 -0.142 0.000 1.021 16 V CA -2.141 60.060 62.300 -0.164 0.000 0.815 16 V CB 0.817 32.267 31.823 -0.621 0.000 1.025 16 V HN 0.003 nan 8.190 nan 0.000 0.448 17 P HA 0.196 nan 4.420 nan 0.000 0.269 17 P C -0.775 176.441 177.300 -0.141 0.000 1.217 17 P CA -0.277 62.746 63.100 -0.127 0.000 0.783 17 P CB 0.646 32.251 31.700 -0.157 0.000 0.898 18 L N 1.708 122.862 121.223 -0.114 0.000 2.333 18 L HA 0.413 4.753 4.340 0.000 0.000 0.280 18 L C -0.404 176.424 176.870 -0.069 0.000 1.004 18 L CA -0.942 53.831 54.840 -0.112 0.000 0.820 18 L CB 1.604 43.598 42.059 -0.108 0.000 1.247 18 L HN 0.172 nan 8.230 nan 0.000 0.416 19 Q N 3.318 123.087 119.800 -0.052 0.000 2.263 19 Q HA 0.121 4.461 4.340 0.000 0.000 0.289 19 Q C -0.846 175.203 176.000 0.083 0.000 1.061 19 Q CA 0.547 56.367 55.803 0.029 0.000 0.927 19 Q CB 0.520 29.319 28.738 0.102 0.000 1.154 19 Q HN 0.552 nan 8.270 nan 0.000 0.378 20 Q N 3.511 123.356 119.800 0.074 0.000 2.327 20 Q HA 0.144 4.484 4.340 0.000 0.000 0.254 20 Q C -0.156 175.923 176.000 0.133 0.000 0.952 20 Q CA 0.100 55.951 55.803 0.081 0.000 0.884 20 Q CB 0.744 29.511 28.738 0.049 0.000 1.224 20 Q HN 0.859 nan 8.270 nan 0.000 0.422 21 N N 0.991 119.764 118.700 0.121 0.000 2.735 21 N HA -0.242 4.498 4.740 0.000 0.000 0.248 21 N C -0.467 175.156 175.510 0.187 0.000 1.083 21 N CA 0.495 53.619 53.050 0.124 0.000 0.703 21 N CB -1.750 36.792 38.487 0.092 0.000 1.005 21 N HN 0.579 nan 8.380 nan 0.000 0.550 22 F N 1.760 121.772 119.950 0.103 0.000 2.604 22 F HA -0.091 4.436 4.527 0.000 0.000 0.393 22 F C 0.784 176.689 175.800 0.175 0.000 1.043 22 F CA 0.556 58.662 58.000 0.175 0.000 1.227 22 F CB 0.534 39.581 39.000 0.078 0.000 1.016 22 F HN 0.004 nan 8.300 nan 0.000 0.556 23 Q N 6.323 125.771 119.800 -0.586 0.000 2.431 23 Q HA 0.090 4.430 4.340 0.000 0.000 0.249 23 Q C 0.690 176.324 176.000 -0.610 0.000 1.025 23 Q CA -0.384 55.113 55.803 -0.510 0.000 0.835 23 Q CB 1.179 29.574 28.738 -0.572 0.000 1.207 23 Q HN 0.793 nan 8.270 nan 0.000 0.490 24 D N 2.006 122.278 120.400 -0.214 0.000 2.178 24 D HA -0.206 4.434 4.640 0.000 0.000 0.201 24 D C 0.834 177.298 176.300 0.272 0.000 0.980 24 D CA 1.286 55.435 54.000 0.249 0.000 0.842 24 D CB -0.049 41.013 40.800 0.436 0.000 0.948 24 D HN 0.419 nan 8.370 nan 0.000 0.472 25 N N -0.097 118.634 118.700 0.051 0.000 2.521 25 N HA -0.097 4.643 4.740 0.000 0.000 0.188 25 N C 1.284 176.842 175.510 0.080 0.000 1.146 25 N CA 0.524 53.558 53.050 -0.026 0.000 0.893 25 N CB -0.271 38.142 38.487 -0.123 0.000 0.975 25 N HN 0.374 nan 8.380 nan 0.000 0.451 26 Q N -1.282 118.563 119.800 0.075 0.000 2.392 26 Q HA 0.225 4.565 4.340 0.000 0.000 0.219 26 Q C 0.618 176.863 176.000 0.409 0.000 0.895 26 Q CA -0.007 55.832 55.803 0.061 0.000 0.929 26 Q CB 0.084 28.510 28.738 -0.519 0.000 1.077 26 Q HN 0.365 nan 8.270 nan 0.000 0.532 27 F N 2.069 122.269 119.950 0.416 0.000 2.615 27 F HA -0.037 4.490 4.527 0.000 0.000 0.297 27 F C 1.350 177.479 175.800 0.548 0.000 1.124 27 F CA -0.130 58.232 58.000 0.603 0.000 1.451 27 F CB 0.283 39.625 39.000 0.571 0.000 1.103 27 F HN 0.106 nan 8.300 nan 0.000 0.569 28 H N 0.104 119.461 119.070 0.478 0.000 2.801 28 H HA 0.449 5.005 4.556 0.000 0.000 0.377 28 H C 0.755 176.156 175.328 0.122 0.000 1.304 28 H CA 0.433 56.733 56.048 0.420 0.000 1.451 28 H CB -0.058 29.952 29.762 0.413 0.000 1.474 28 H HN 0.346 nan 8.280 nan 0.000 0.620 29 G N 0.331 109.092 108.800 -0.064 0.000 2.548 29 G HA2 -0.182 3.778 3.960 0.000 0.000 0.208 29 G HA3 -0.182 3.778 3.960 0.000 0.000 0.208 29 G C -0.786 173.992 174.900 -0.203 0.000 1.308 29 G CA -0.117 44.819 45.100 -0.274 0.000 0.924 29 G HN 0.907 nan 8.290 nan 0.000 0.540 30 K N -0.493 119.714 120.400 -0.321 0.000 2.249 30 K HA 0.546 4.866 4.320 0.000 0.000 0.280 30 K C -0.936 175.398 176.600 -0.445 0.000 1.033 30 K CA -0.471 55.641 56.287 -0.292 0.000 0.946 30 K CB 0.547 32.873 32.500 -0.290 0.000 1.005 30 K HN 0.462 nan 8.250 nan 0.000 0.469 31 W N 2.504 123.636 121.300 -0.280 0.000 3.033 31 W HA 0.334 4.995 4.660 0.000 0.000 0.336 31 W C -1.171 175.160 176.519 -0.313 0.000 1.173 31 W CA -0.690 56.514 57.345 -0.235 0.000 1.185 31 W CB 1.088 30.448 29.460 -0.168 0.000 1.425 31 W HN 0.404 nan 8.180 nan 0.000 0.536 32 Y N 0.939 121.395 120.300 0.261 0.000 2.409 32 Y HA 0.262 4.813 4.550 0.000 0.000 0.339 32 Y C 0.334 176.313 175.900 0.132 0.000 1.033 32 Y CA -1.115 57.075 58.100 0.149 0.000 1.094 32 Y CB 1.823 40.343 38.460 0.101 0.000 1.210 32 Y HN 0.292 nan 8.280 nan 0.000 0.456 33 Q N 3.166 123.104 119.800 0.229 0.000 2.553 33 Q HA 0.203 4.543 4.340 0.000 0.000 0.221 33 Q C 0.657 176.727 176.000 0.116 0.000 1.219 33 Q CA -0.286 55.592 55.803 0.126 0.000 0.955 33 Q CB 0.544 29.329 28.738 0.078 0.000 1.399 33 Q HN 0.887 nan 8.270 nan 0.000 0.551 34 V N 1.029 121.012 119.914 0.114 0.000 2.871 34 V HA 0.322 4.442 4.120 0.000 0.000 0.256 34 V C 0.534 176.710 176.094 0.137 0.000 1.082 34 V CA 1.327 63.706 62.300 0.132 0.000 1.105 34 V CB 0.124 32.033 31.823 0.143 0.000 0.713 34 V HN 0.525 nan 8.190 nan 0.000 0.473 35 G N 0.606 109.361 108.800 -0.074 0.000 2.706 35 G HA2 0.766 4.727 3.960 0.000 0.000 0.297 35 G HA3 0.766 4.727 3.960 0.000 0.000 0.297 35 G C -1.153 173.572 174.900 -0.292 0.000 1.403 35 G CA -0.982 43.937 45.100 -0.302 0.000 0.954 35 G HN 0.790 nan 8.290 nan 0.000 0.500 36 R N -0.473 119.993 120.500 -0.056 0.000 2.680 36 R HA 0.854 5.194 4.340 0.000 0.000 0.269 36 R C -1.318 175.087 176.300 0.175 0.000 1.026 36 R CA -1.009 55.184 56.100 0.155 0.000 0.889 36 R CB 1.798 32.117 30.300 0.032 0.000 1.241 36 R HN 1.335 nan 8.270 nan 0.000 0.463 37 A N 0.793 123.721 122.820 0.180 0.000 2.547 37 A HA 0.893 5.213 4.320 0.000 0.000 0.297 37 A C -0.919 176.623 177.584 -0.071 0.000 1.056 37 A CA -0.256 51.782 52.037 0.001 0.000 0.688 37 A CB 2.090 21.014 19.000 -0.125 0.000 1.282 37 A HN 1.151 nan 8.150 nan 0.000 0.400 38 G N 0.262 108.976 108.800 -0.144 0.000 2.559 38 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 38 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 38 G C -0.066 174.680 174.900 -0.256 0.000 1.424 38 G CA 0.092 44.996 45.100 -0.327 0.000 0.786 38 G HN 1.045 nan 8.290 nan 0.000 0.485 39 N N -0.373 118.053 118.700 -0.456 0.000 2.422 39 N HA 0.223 4.963 4.740 0.000 0.000 0.181 39 N C 1.052 176.601 175.510 0.064 0.000 1.080 39 N CA 0.682 53.652 53.050 -0.134 0.000 0.893 39 N CB -0.087 38.278 38.487 -0.204 0.000 0.973 39 N HN 0.815 nan 8.380 nan 0.000 0.456 40 A N 0.234 123.087 122.820 0.056 0.000 2.492 40 A HA 0.514 4.834 4.320 0.000 0.000 0.236 40 A C 1.381 178.977 177.584 0.019 0.000 1.078 40 A CA 0.321 52.429 52.037 0.119 0.000 0.773 40 A CB -0.016 18.986 19.000 0.004 0.000 1.023 40 A HN 0.456 nan 8.150 nan 0.000 0.504 41 A N 1.125 123.970 122.820 0.041 0.000 1.865 41 A HA 0.409 4.730 4.320 0.000 0.000 0.216 41 A C 0.830 178.381 177.584 -0.056 0.000 1.315 41 A CA 0.685 52.715 52.037 -0.010 0.000 0.605 41 A CB -1.193 17.825 19.000 0.029 0.000 0.984 41 A HN 1.348 nan 8.150 nan 0.000 0.470 42 L N 0.307 121.506 121.223 -0.041 0.000 4.316 42 L HA -0.255 4.085 4.340 0.000 0.000 0.563 42 L C 1.735 178.573 176.870 -0.053 0.000 1.002 42 L CA 0.539 55.349 54.840 -0.050 0.000 0.786 42 L CB -0.471 41.548 42.059 -0.066 0.000 0.563 42 L HN 0.802 nan 8.230 nan 0.000 1.017 43 R N 3.510 123.986 120.500 -0.040 0.000 2.091 43 R HA -0.230 4.110 4.340 0.000 0.000 0.238 43 R C 1.624 177.899 176.300 -0.042 0.000 1.136 43 R CA 2.169 58.247 56.100 -0.037 0.000 0.959 43 R CB -0.131 30.153 30.300 -0.026 0.000 0.856 43 R HN 0.806 nan 8.270 nan 0.000 0.437 44 E N 0.363 120.537 120.200 -0.044 0.000 2.394 44 E HA -0.193 4.157 4.350 0.000 0.000 0.202 44 E C 0.639 177.211 176.600 -0.048 0.000 1.029 44 E CA 1.272 57.645 56.400 -0.045 0.000 0.855 44 E CB -0.063 29.608 29.700 -0.050 0.000 0.770 44 E HN 0.433 nan 8.360 nan 0.000 0.527 45 D N 0.134 120.500 120.400 -0.056 0.000 2.350 45 D HA -0.109 4.531 4.640 0.000 0.000 0.216 45 D C 1.214 177.485 176.300 -0.049 0.000 0.968 45 D CA 0.702 54.665 54.000 -0.062 0.000 0.894 45 D CB 0.072 40.819 40.800 -0.090 0.000 0.909 45 D HN 0.216 nan 8.370 nan 0.000 0.520 46 K N 0.456 120.831 120.400 -0.041 0.000 2.418 46 K HA -0.008 4.312 4.320 0.000 0.000 0.195 46 K C 0.427 177.015 176.600 -0.020 0.000 1.035 46 K CA 0.115 56.385 56.287 -0.029 0.000 1.003 46 K CB 0.373 32.858 32.500 -0.025 0.000 0.793 46 K HN 0.135 nan 8.250 nan 0.000 0.494 47 D N 1.514 121.900 120.400 -0.023 0.000 2.360 47 D HA 0.100 4.740 4.640 0.000 0.000 0.242 47 D C -2.374 173.922 176.300 -0.007 0.000 1.184 47 D CA -1.422 52.568 54.000 -0.017 0.000 0.930 47 D CB 0.519 41.303 40.800 -0.026 0.000 1.161 47 D HN -0.120 nan 8.370 nan 0.000 0.447 48 P HA 0.104 nan 4.420 nan 0.000 0.276 48 P C -0.440 176.870 177.300 0.016 0.000 1.235 48 P CA -0.189 62.919 63.100 0.015 0.000 0.772 48 P CB 0.585 32.297 31.700 0.021 0.000 0.871 49 Q N 2.648 122.462 119.800 0.024 0.000 2.257 49 Q HA 0.325 4.665 4.340 0.000 0.000 0.255 49 Q C -0.151 175.877 176.000 0.045 0.000 0.920 49 Q CA -0.255 55.563 55.803 0.024 0.000 0.927 49 Q CB 1.854 30.602 28.738 0.015 0.000 1.229 49 Q HN 0.378 nan 8.270 nan 0.000 0.433 50 K N 1.634 122.066 120.400 0.053 0.000 2.164 50 K HA 0.421 4.742 4.320 0.000 0.000 0.258 50 K C 0.078 176.723 176.600 0.076 0.000 0.951 50 K CA -0.625 55.709 56.287 0.079 0.000 0.844 50 K CB 1.955 34.531 32.500 0.126 0.000 1.099 50 K HN 0.498 nan 8.250 nan 0.000 0.435 51 M N 2.447 122.096 119.600 0.082 0.000 2.249 51 M HA -0.012 4.469 4.480 0.000 0.000 0.340 51 M C -0.052 176.312 176.300 0.107 0.000 1.166 51 M CA 0.665 56.023 55.300 0.096 0.000 1.115 51 M CB 0.491 33.152 32.600 0.101 0.000 1.606 51 M HN 0.807 nan 8.290 nan 0.000 0.448 52 T N 2.169 116.786 114.554 0.106 0.000 2.950 52 T HA 0.886 5.236 4.350 0.000 0.000 0.288 52 T C -0.655 174.116 174.700 0.118 0.000 1.035 52 T CA -0.940 61.208 62.100 0.080 0.000 1.028 52 T CB 1.732 70.619 68.868 0.031 0.000 1.109 52 T HN 0.814 nan 8.240 nan 0.000 0.514 53 A N 0.916 123.763 122.820 0.046 0.000 2.401 53 A HA 0.759 5.079 4.320 0.000 0.000 0.310 53 A C -0.809 176.755 177.584 -0.033 0.000 1.075 53 A CA -0.960 51.051 52.037 -0.044 0.000 0.746 53 A CB 1.480 20.403 19.000 -0.128 0.000 1.277 53 A HN 0.852 nan 8.150 nan 0.000 0.425 54 Q N 0.884 120.670 119.800 -0.022 0.000 2.397 54 Q HA 0.595 4.936 4.340 0.000 0.000 0.275 54 Q C -1.416 174.629 176.000 0.075 0.000 1.090 54 Q CA -0.745 55.082 55.803 0.041 0.000 0.809 54 Q CB 2.620 31.445 28.738 0.144 0.000 1.362 54 Q HN 0.599 nan 8.270 nan 0.000 0.431 55 I N 2.020 122.615 120.570 0.041 0.000 2.447 55 I HA 0.281 4.451 4.170 0.000 0.000 0.287 55 I C -1.080 175.082 176.117 0.076 0.000 1.023 55 I CA -0.604 60.743 61.300 0.077 0.000 1.083 55 I CB 0.967 38.983 38.000 0.026 0.000 1.245 55 I HN 0.680 nan 8.210 nan 0.000 0.434 56 Y N 4.234 124.573 120.300 0.065 0.000 2.518 56 Y HA 0.215 4.765 4.550 0.000 0.000 0.344 56 Y C 0.832 176.908 175.900 0.293 0.000 0.982 56 Y CA -0.288 57.860 58.100 0.080 0.000 1.234 56 Y CB 0.867 39.314 38.460 -0.020 0.000 1.114 56 Y HN 0.525 nan 8.280 nan 0.000 0.515 57 E N 5.130 125.540 120.200 0.350 0.000 2.044 57 E HA 0.190 4.540 4.350 0.000 0.000 0.282 57 E C -0.923 175.909 176.600 0.387 0.000 1.031 57 E CA -0.457 56.140 56.400 0.328 0.000 0.824 57 E CB 0.567 30.360 29.700 0.155 0.000 1.076 57 E HN 0.623 nan 8.360 nan 0.000 0.395 58 L N 5.052 126.501 121.223 0.376 0.000 2.410 58 L HA 0.180 4.521 4.340 0.000 0.000 0.273 58 L C -0.100 176.781 176.870 0.017 0.000 1.144 58 L CA 0.008 54.880 54.840 0.054 0.000 0.863 58 L CB 0.362 42.416 42.059 -0.008 0.000 1.140 58 L HN 0.484 nan 8.230 nan 0.000 0.463 59 K N 3.530 123.915 120.400 -0.025 0.000 2.139 59 K HA 0.113 4.433 4.320 0.000 0.000 0.243 59 K C 0.587 177.179 176.600 -0.014 0.000 0.983 59 K CA -0.508 55.779 56.287 0.001 0.000 0.890 59 K CB 1.417 33.929 32.500 0.020 0.000 1.090 59 K HN 0.573 nan 8.250 nan 0.000 0.445 60 E N 1.258 121.456 120.200 -0.002 0.000 2.097 60 E HA -0.256 4.094 4.350 0.000 0.000 0.196 60 E C 0.457 177.059 176.600 0.002 0.000 1.000 60 E CA 2.045 58.444 56.400 -0.003 0.000 0.804 60 E CB 0.106 29.808 29.700 0.003 0.000 0.740 60 E HN 0.588 nan 8.360 nan 0.000 0.454 61 D N -0.384 120.023 120.400 0.012 0.000 2.338 61 D HA -0.110 4.530 4.640 0.000 0.000 0.239 61 D C 0.232 176.549 176.300 0.029 0.000 1.095 61 D CA 0.269 54.283 54.000 0.023 0.000 0.888 61 D CB 0.190 41.010 40.800 0.034 0.000 0.899 61 D HN 0.057 nan 8.370 nan 0.000 0.525 62 K N -1.038 119.367 120.400 0.007 0.000 3.553 62 K HA -0.151 4.169 4.320 0.000 0.000 0.303 62 K C 0.204 176.812 176.600 0.013 0.000 1.327 62 K CA 1.059 57.347 56.287 0.002 0.000 0.983 62 K CB -2.671 29.853 32.500 0.040 0.000 1.275 62 K HN 0.575 nan 8.250 nan 0.000 0.453 63 S N -0.543 115.178 115.700 0.035 0.000 2.713 63 S HA 0.686 5.156 4.470 0.000 0.000 0.283 63 S C -0.136 174.473 174.600 0.014 0.000 1.161 63 S CA -0.706 57.561 58.200 0.112 0.000 0.999 63 S CB 1.225 64.520 63.200 0.158 0.000 1.039 63 S HN 0.162 nan 8.310 nan 0.000 0.548 64 Y N 0.187 120.587 120.300 0.166 0.000 2.393 64 Y HA 0.465 5.016 4.550 0.000 0.000 0.341 64 Y C 0.055 175.916 175.900 -0.064 0.000 0.988 64 Y CA -0.972 57.174 58.100 0.077 0.000 1.078 64 Y CB 1.631 40.126 38.460 0.059 0.000 1.203 64 Y HN 0.603 nan 8.280 nan 0.000 0.453 65 N N 2.161 120.922 118.700 0.102 0.000 2.457 65 N HA 0.319 5.059 4.740 0.000 0.000 0.250 65 N C -1.321 174.091 175.510 -0.164 0.000 0.982 65 N CA -0.307 52.718 53.050 -0.042 0.000 0.941 65 N CB 1.630 40.114 38.487 -0.005 0.000 1.120 65 N HN 0.278 nan 8.380 nan 0.000 0.505 66 V N 2.499 122.161 119.914 -0.419 0.000 2.333 66 V HA 0.323 4.444 4.120 0.000 0.000 0.274 66 V C 0.396 176.272 176.094 -0.363 0.000 1.028 66 V CA -0.444 61.490 62.300 -0.611 0.000 0.851 66 V CB 1.020 32.090 31.823 -1.256 0.000 1.000 66 V HN 0.491 nan 8.190 nan 0.000 0.456 67 T N 4.749 119.178 114.554 -0.208 0.000 2.795 67 T HA 0.727 5.077 4.350 0.000 0.000 0.282 67 T C 0.103 174.772 174.700 -0.051 0.000 0.980 67 T CA -0.227 61.825 62.100 -0.081 0.000 1.012 67 T CB 1.569 70.439 68.868 0.002 0.000 0.936 67 T HN 0.875 nan 8.240 nan 0.000 0.457 68 A N 2.579 125.383 122.820 -0.026 0.000 2.350 68 A HA 0.868 5.188 4.320 0.000 0.000 0.324 68 A C -0.831 176.734 177.584 -0.032 0.000 1.118 68 A CA -0.767 51.252 52.037 -0.030 0.000 0.783 68 A CB 1.574 20.539 19.000 -0.057 0.000 1.236 68 A HN 0.702 nan 8.150 nan 0.000 0.457 69 V N 2.973 122.832 119.914 -0.092 0.000 2.709 69 V HA 0.843 4.963 4.120 0.000 0.000 0.308 69 V C -0.604 175.390 176.094 -0.166 0.000 1.062 69 V CA -0.681 61.456 62.300 -0.271 0.000 0.901 69 V CB 1.855 33.382 31.823 -0.494 0.000 1.003 69 V HN 1.176 nan 8.190 nan 0.000 0.425 70 R N 4.582 124.981 120.500 -0.168 0.000 2.795 70 R HA 0.564 4.904 4.340 0.000 0.000 0.275 70 R C -1.614 174.687 176.300 0.003 0.000 0.981 70 R CA -0.779 55.291 56.100 -0.051 0.000 0.917 70 R CB 2.004 32.276 30.300 -0.047 0.000 1.202 70 R HN 0.627 nan 8.270 nan 0.000 0.469 71 F N 2.721 122.615 119.950 -0.093 0.000 2.350 71 F HA 0.462 4.989 4.527 0.000 0.000 0.365 71 F C -0.449 175.318 175.800 -0.055 0.000 1.122 71 F CA -0.634 57.322 58.000 -0.073 0.000 1.139 71 F CB 0.720 39.693 39.000 -0.045 0.000 1.220 71 F HN 0.526 nan 8.300 nan 0.000 0.499 72 R N 5.612 125.875 120.500 -0.394 0.000 2.604 72 R HA 0.289 4.630 4.340 0.000 0.000 0.281 72 R C -0.614 175.460 176.300 -0.376 0.000 1.020 72 R CA -0.714 55.158 56.100 -0.380 0.000 0.899 72 R CB 1.301 31.489 30.300 -0.186 0.000 1.205 72 R HN 0.728 nan 8.270 nan 0.000 0.450 73 K N 3.753 123.941 120.400 -0.354 0.000 3.148 73 K HA -0.250 4.070 4.320 0.000 0.000 0.267 73 K C -0.649 175.799 176.600 -0.253 0.000 0.996 73 K CA 1.332 57.473 56.287 -0.243 0.000 0.737 73 K CB -0.913 31.500 32.500 -0.144 0.000 1.308 73 K HN 0.878 nan 8.250 nan 0.000 0.470 74 K N -2.213 117.923 120.400 -0.441 0.000 3.349 74 K HA -0.253 4.067 4.320 0.000 0.000 0.310 74 K C -0.264 176.325 176.600 -0.018 0.000 1.267 74 K CA 1.703 57.840 56.287 -0.251 0.000 0.920 74 K CB -0.784 31.688 32.500 -0.047 0.000 1.240 74 K HN 0.456 nan 8.250 nan 0.000 0.453 75 K N -0.316 120.021 120.400 -0.105 0.000 2.444 75 K HA 0.450 4.770 4.320 0.000 0.000 0.252 75 K C -0.685 175.983 176.600 0.114 0.000 0.993 75 K CA -0.890 55.442 56.287 0.075 0.000 0.847 75 K CB 2.167 34.682 32.500 0.025 0.000 1.340 75 K HN 0.020 nan 8.250 nan 0.000 0.446 76 c N 1.609 120.283 118.600 0.123 0.000 2.303 76 c HA 0.236 4.806 4.570 0.000 0.000 0.341 76 c C -0.206 173.814 174.090 -0.116 0.000 1.244 76 c CA -0.570 55.746 56.329 -0.022 0.000 1.765 76 c CB -0.529 41.957 42.510 -0.041 0.000 2.379 76 c HN 0.577 nan 8.230 nan 0.000 0.530 77 D N 2.456 122.733 120.400 -0.205 0.000 2.427 77 D HA 0.329 4.969 4.640 0.000 0.000 0.226 77 D C -0.875 175.301 176.300 -0.206 0.000 1.076 77 D CA -0.151 53.778 54.000 -0.120 0.000 0.849 77 D CB 0.249 40.999 40.800 -0.083 0.000 1.052 77 D HN 0.512 nan 8.370 nan 0.000 0.515 78 Y N 2.397 122.696 120.300 -0.001 0.000 2.376 78 Y HA 0.567 5.117 4.550 0.000 0.000 0.325 78 Y C 0.036 175.923 175.900 -0.022 0.000 1.199 78 Y CA -1.016 57.077 58.100 -0.012 0.000 1.206 78 Y CB 1.498 39.950 38.460 -0.013 0.000 1.229 78 Y HN 0.271 nan 8.280 nan 0.000 0.480 79 L N 1.597 122.894 121.223 0.124 0.000 2.493 79 L HA 0.598 4.938 4.340 0.000 0.000 0.265 79 L C -1.132 175.750 176.870 0.020 0.000 0.954 79 L CA -0.148 54.723 54.840 0.052 0.000 0.844 79 L CB 2.347 44.414 42.059 0.014 0.000 1.302 79 L HN 0.622 nan 8.230 nan 0.000 0.405 80 T N 5.737 120.294 114.554 0.005 0.000 2.848 80 T HA 0.739 5.089 4.350 0.000 0.000 0.285 80 T C -0.544 174.136 174.700 -0.033 0.000 0.995 80 T CA -0.364 61.710 62.100 -0.042 0.000 0.970 80 T CB 1.288 70.135 68.868 -0.034 0.000 0.976 80 T HN 0.542 nan 8.240 nan 0.000 0.441 81 M N 1.755 121.284 119.600 -0.119 0.000 2.518 81 M HA 0.455 4.935 4.480 0.000 0.000 0.300 81 M C -0.500 175.693 176.300 -0.178 0.000 1.175 81 M CA -0.786 54.467 55.300 -0.080 0.000 0.890 81 M CB 2.656 35.190 32.600 -0.111 0.000 1.710 81 M HN 0.394 nan 8.290 nan 0.000 0.453 82 T N 2.415 116.964 114.554 -0.008 0.000 2.767 82 T HA 0.556 4.906 4.350 0.000 0.000 0.284 82 T C -0.873 174.001 174.700 0.289 0.000 0.973 82 T CA -0.263 61.867 62.100 0.050 0.000 0.996 82 T CB 0.310 69.239 68.868 0.101 0.000 0.927 82 T HN 0.350 nan 8.240 nan 0.000 0.456 83 F N 2.513 122.515 119.950 0.086 0.000 2.404 83 F HA 0.465 4.992 4.527 0.000 0.000 0.354 83 F C 0.132 176.109 175.800 0.296 0.000 1.122 83 F CA -1.174 56.916 58.000 0.150 0.000 1.080 83 F CB 1.365 40.337 39.000 -0.048 0.000 1.131 83 F HN 0.149 nan 8.300 nan 0.000 0.471 84 V N 5.011 125.234 119.914 0.515 0.000 2.394 84 V HA 0.247 4.367 4.120 0.000 0.000 0.282 84 V C -2.161 174.211 176.094 0.462 0.000 1.031 84 V CA -2.410 60.135 62.300 0.408 0.000 0.881 84 V CB 1.322 33.292 31.823 0.244 0.000 0.982 84 V HN 0.504 nan 8.190 nan 0.000 0.451 85 P HA 0.081 nan 4.420 nan 0.000 0.261 85 P C 0.472 177.749 177.300 -0.037 0.000 1.173 85 P CA 0.650 63.785 63.100 0.059 0.000 0.760 85 P CB 0.484 32.219 31.700 0.059 0.000 0.783 86 G N 1.624 110.304 108.800 -0.199 0.000 2.714 86 G HA2 0.202 4.162 3.960 0.000 0.000 0.197 86 G HA3 0.202 4.162 3.960 0.000 0.000 0.197 86 G C 1.150 175.981 174.900 -0.114 0.000 1.449 86 G CA 0.063 45.092 45.100 -0.119 0.000 1.065 86 G HN 0.430 nan 8.290 nan 0.000 0.575 87 S N -0.888 114.753 115.700 -0.098 0.000 2.368 87 S HA 0.001 4.471 4.470 0.000 0.000 0.224 87 S C 0.955 175.501 174.600 -0.090 0.000 1.029 87 S CA 0.862 59.016 58.200 -0.075 0.000 0.988 87 S CB -0.280 62.885 63.200 -0.058 0.000 0.838 87 S HN 0.594 nan 8.310 nan 0.000 0.462 88 Q N 1.389 121.110 119.800 -0.131 0.000 2.301 88 Q HA 0.519 4.859 4.340 0.000 0.000 0.267 88 Q C -3.064 172.821 176.000 -0.191 0.000 1.035 88 Q CA -2.791 52.938 55.803 -0.125 0.000 0.856 88 Q CB 0.917 29.587 28.738 -0.113 0.000 1.337 88 Q HN 0.086 nan 8.270 nan 0.000 0.450 89 P HA 0.042 nan 4.420 nan 0.000 0.267 89 P C 0.427 177.561 177.300 -0.277 0.000 1.205 89 P CA 0.849 63.897 63.100 -0.087 0.000 0.765 89 P CB 0.482 32.257 31.700 0.126 0.000 0.828 90 G N 1.540 109.884 108.800 -0.761 0.000 2.195 90 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 90 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 90 G C 0.020 174.421 174.900 -0.831 0.000 0.990 90 G CA -0.374 44.005 45.100 -1.202 0.000 0.639 90 G HN 0.550 nan 8.290 nan 0.000 0.514 91 E N -0.536 119.147 120.200 -0.862 0.000 2.195 91 E HA 0.723 5.073 4.350 0.000 0.000 0.271 91 E C -0.956 175.112 176.600 -0.886 0.000 0.923 91 E CA -0.732 55.310 56.400 -0.596 0.000 0.790 91 E CB 1.128 30.626 29.700 -0.337 0.000 1.155 91 E HN 0.127 nan 8.360 nan 0.000 0.402 92 F N -0.166 119.710 119.950 -0.124 0.000 2.626 92 F HA 0.384 4.912 4.527 0.000 0.000 0.311 92 F C 0.348 176.124 175.800 -0.040 0.000 1.088 92 F CA -0.772 57.201 58.000 -0.045 0.000 0.949 92 F CB 1.910 40.905 39.000 -0.009 0.000 1.322 92 F HN 0.297 nan 8.300 nan 0.000 0.461 93 T N -0.925 113.777 114.554 0.246 0.000 2.926 93 T HA 0.720 5.070 4.350 0.000 0.000 0.289 93 T C -1.316 173.524 174.700 0.234 0.000 1.054 93 T CA -0.855 61.368 62.100 0.204 0.000 1.015 93 T CB 1.806 70.759 68.868 0.141 0.000 1.167 93 T HN 0.568 nan 8.240 nan 0.000 0.526 94 L N 1.876 123.202 121.223 0.173 0.000 2.290 94 L HA 0.645 4.985 4.340 0.000 0.000 0.284 94 L C 0.689 177.606 176.870 0.078 0.000 1.078 94 L CA 0.067 54.916 54.840 0.015 0.000 0.815 94 L CB 0.262 42.103 42.059 -0.363 0.000 1.162 94 L HN 1.009 nan 8.230 nan 0.000 0.435 95 G N 3.195 112.075 108.800 0.134 0.000 2.406 95 G HA2 0.166 4.126 3.960 0.000 0.000 0.251 95 G HA3 0.166 4.126 3.960 0.000 0.000 0.251 95 G C 0.324 175.323 174.900 0.166 0.000 1.271 95 G CA -0.032 45.155 45.100 0.146 0.000 0.859 95 G HN 1.024 nan 8.290 nan 0.000 0.540 96 N N 0.568 119.356 118.700 0.146 0.000 2.725 96 N HA -0.213 4.527 4.740 0.000 0.000 0.251 96 N C 1.084 176.744 175.510 0.250 0.000 1.031 96 N CA 0.809 53.953 53.050 0.157 0.000 0.720 96 N CB -1.203 37.361 38.487 0.130 0.000 0.930 96 N HN 0.586 nan 8.380 nan 0.000 0.543 97 I N 0.131 120.819 120.570 0.197 0.000 2.335 97 I HA -0.243 3.927 4.170 0.000 0.000 0.251 97 I C 1.794 178.060 176.117 0.248 0.000 1.129 97 I CA 1.231 62.661 61.300 0.216 0.000 1.402 97 I CB -0.014 38.042 38.000 0.095 0.000 1.069 97 I HN 0.292 nan 8.210 nan 0.000 0.424 98 K N 0.236 120.729 120.400 0.155 0.000 2.442 98 K HA -0.107 4.213 4.320 0.000 0.000 0.198 98 K C 1.848 178.498 176.600 0.084 0.000 1.044 98 K CA 1.357 57.709 56.287 0.108 0.000 0.948 98 K CB -0.154 32.388 32.500 0.070 0.000 0.762 98 K HN 0.472 nan 8.250 nan 0.000 0.472 99 S N -0.384 115.361 115.700 0.075 0.000 2.593 99 S HA -0.015 4.455 4.470 0.000 0.000 0.217 99 S C 0.102 174.573 174.600 -0.215 0.000 0.966 99 S CA -0.310 57.839 58.200 -0.085 0.000 0.914 99 S CB -0.114 62.982 63.200 -0.172 0.000 0.776 99 S HN 0.128 nan 8.310 nan 0.000 0.523 100 Y N 3.610 123.910 120.300 0.001 0.000 2.593 100 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 100 Y C -2.370 173.537 175.900 0.012 0.000 0.986 100 Y CA -2.914 55.185 58.100 -0.001 0.000 1.262 100 Y CB 0.705 39.159 38.460 -0.011 0.000 1.098 100 Y HN 0.168 nan 8.280 nan 0.000 0.506 101 P HA 0.029 nan 4.420 nan 0.000 0.261 101 P C 0.927 178.282 177.300 0.092 0.000 1.183 101 P CA 1.262 64.406 63.100 0.074 0.000 0.761 101 P CB 1.063 32.784 31.700 0.035 0.000 0.785 102 G N 1.810 110.661 108.800 0.085 0.000 2.205 102 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 102 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 102 G C -0.257 174.706 174.900 0.105 0.000 0.980 102 G CA -0.027 45.125 45.100 0.086 0.000 0.632 102 G HN 0.588 nan 8.290 nan 0.000 0.533 103 L N 2.504 123.801 121.223 0.124 0.000 2.257 103 L HA 0.692 5.032 4.340 0.000 0.000 0.290 103 L C 1.605 178.544 176.870 0.115 0.000 1.044 103 L CA 0.908 55.824 54.840 0.126 0.000 0.810 103 L CB 1.330 43.462 42.059 0.122 0.000 1.193 103 L HN 0.335 nan 8.230 nan 0.000 0.425 104 T N -1.176 113.443 114.554 0.109 0.000 3.001 104 T HA 0.295 4.645 4.350 0.000 0.000 0.251 104 T C 0.420 175.177 174.700 0.094 0.000 1.040 104 T CA 0.408 62.563 62.100 0.092 0.000 0.985 104 T CB -0.063 68.851 68.868 0.076 0.000 1.011 104 T HN 0.586 nan 8.240 nan 0.000 0.509 105 S N -0.254 115.515 115.700 0.115 0.000 2.547 105 S HA 0.672 5.142 4.470 0.000 0.000 0.270 105 S C -1.914 172.795 174.600 0.182 0.000 1.150 105 S CA -0.977 57.296 58.200 0.121 0.000 0.850 105 S CB 2.084 65.334 63.200 0.082 0.000 1.118 105 S HN 0.354 nan 8.310 nan 0.000 0.461 106 Y N 1.329 121.639 120.300 0.016 0.000 2.390 106 Y HA 0.682 5.233 4.550 0.000 0.000 0.324 106 Y C -2.180 173.719 175.900 -0.002 0.000 1.151 106 Y CA -0.811 57.291 58.100 0.003 0.000 1.053 106 Y CB 1.459 39.895 38.460 -0.039 0.000 1.277 106 Y HN 1.029 nan 8.280 nan 0.000 0.432 107 L N 6.478 127.542 121.223 -0.265 0.000 2.422 107 L HA 0.919 5.260 4.340 0.000 0.000 0.264 107 L C -1.971 174.719 176.870 -0.299 0.000 0.984 107 L CA -0.852 53.901 54.840 -0.145 0.000 0.819 107 L CB 2.261 44.295 42.059 -0.041 0.000 1.330 107 L HN 0.388 nan 8.230 nan 0.000 0.410 108 V N 4.033 123.824 119.914 -0.205 0.000 2.656 108 V HA 0.721 4.841 4.120 0.000 0.000 0.307 108 V C -0.726 175.271 176.094 -0.161 0.000 1.051 108 V CA -0.670 61.424 62.300 -0.343 0.000 0.893 108 V CB 1.955 33.536 31.823 -0.404 0.000 0.999 108 V HN 0.800 nan 8.190 nan 0.000 0.426 109 R N 2.659 123.047 120.500 -0.187 0.000 2.502 109 R HA 0.643 4.984 4.340 0.000 0.000 0.298 109 R C -1.653 174.541 176.300 -0.177 0.000 1.018 109 R CA -0.373 55.648 56.100 -0.131 0.000 0.899 109 R CB 1.982 32.255 30.300 -0.044 0.000 1.181 109 R HN 0.543 nan 8.270 nan 0.000 0.444 110 V N 6.133 125.889 119.914 -0.263 0.000 2.427 110 V HA 0.048 4.168 4.120 0.000 0.000 0.268 110 V C 1.134 177.117 176.094 -0.184 0.000 1.046 110 V CA -0.091 62.043 62.300 -0.277 0.000 0.970 110 V CB 1.223 32.746 31.823 -0.499 0.000 1.001 110 V HN 0.748 nan 8.190 nan 0.000 0.476 111 V N 3.864 123.701 119.914 -0.129 0.000 2.346 111 V HA 0.020 4.140 4.120 0.000 0.000 0.244 111 V C 0.903 176.911 176.094 -0.143 0.000 1.037 111 V CA 1.618 63.823 62.300 -0.158 0.000 1.029 111 V CB 0.102 31.786 31.823 -0.231 0.000 0.663 111 V HN 0.991 nan 8.190 nan 0.000 0.454 112 S N -2.096 113.545 115.700 -0.098 0.000 2.552 112 S HA 0.609 5.079 4.470 0.000 0.000 0.272 112 S C -0.799 173.796 174.600 -0.008 0.000 1.150 112 S CA -0.187 57.983 58.200 -0.049 0.000 0.849 112 S CB 2.421 65.589 63.200 -0.054 0.000 1.113 112 S HN 0.232 nan 8.310 nan 0.000 0.458 113 T N 0.760 115.285 114.554 -0.048 0.000 2.893 113 T HA 0.496 4.846 4.350 0.000 0.000 0.337 113 T C -1.244 173.259 174.700 -0.329 0.000 1.587 113 T CA -0.266 61.750 62.100 -0.139 0.000 1.066 113 T CB 1.212 69.988 68.868 -0.153 0.000 1.414 113 T HN 0.981 nan 8.240 nan 0.000 0.488 114 N N 1.909 120.377 118.700 -0.387 0.000 2.200 114 N HA 0.124 4.864 4.740 0.000 0.000 0.224 114 N C 0.660 176.163 175.510 -0.012 0.000 1.179 114 N CA -0.067 52.842 53.050 -0.235 0.000 0.877 114 N CB -0.555 37.758 38.487 -0.290 0.000 1.072 114 N HN 0.785 nan 8.380 nan 0.000 0.519 115 Y N 0.013 120.404 120.300 0.152 0.000 3.062 115 Y HA -0.421 4.129 4.550 0.000 0.000 0.481 115 Y C 1.202 177.085 175.900 -0.029 0.000 1.129 115 Y CA 2.065 60.281 58.100 0.194 0.000 2.748 115 Y CB -1.965 36.568 38.460 0.122 0.000 0.834 115 Y HN 0.516 nan 8.280 nan 0.000 0.534 116 N N -0.492 118.246 118.700 0.063 0.000 2.236 116 N HA 0.160 4.900 4.740 0.000 0.000 0.196 116 N C 0.927 176.382 175.510 -0.091 0.000 1.114 116 N CA 1.045 54.054 53.050 -0.068 0.000 0.859 116 N CB 0.296 38.768 38.487 -0.024 0.000 0.982 116 N HN 0.709 nan 8.380 nan 0.000 0.493 117 Q N -1.237 118.535 119.800 -0.046 0.000 2.536 117 Q HA 0.146 4.486 4.340 0.000 0.000 0.212 117 Q C -0.661 175.490 176.000 0.252 0.000 0.743 117 Q CA 0.163 55.992 55.803 0.045 0.000 0.929 117 Q CB 0.638 29.416 28.738 0.066 0.000 1.313 117 Q HN 0.649 nan 8.270 nan 0.000 0.524 118 H N -1.397 117.860 119.070 0.312 0.000 2.977 118 H HA 0.885 5.441 4.556 0.000 0.000 0.350 118 H C -1.456 173.957 175.328 0.140 0.000 1.238 118 H CA -0.930 55.291 56.048 0.289 0.000 1.124 118 H CB 1.827 31.669 29.762 0.133 0.000 1.866 118 H HN 0.144 nan 8.280 nan 0.000 0.550 119 A N 1.296 124.183 122.820 0.110 0.000 2.612 119 A HA 0.612 4.932 4.320 0.000 0.000 0.293 119 A C -1.482 176.068 177.584 -0.056 0.000 1.075 119 A CA -0.914 51.075 52.037 -0.080 0.000 0.680 119 A CB 1.591 20.275 19.000 -0.526 0.000 1.279 119 A HN 0.665 nan 8.150 nan 0.000 0.411 120 M N 1.817 121.410 119.600 -0.011 0.000 2.259 120 M HA 0.519 4.999 4.480 0.000 0.000 0.304 120 M C -1.505 174.818 176.300 0.037 0.000 1.019 120 M CA -0.620 54.704 55.300 0.040 0.000 0.922 120 M CB 2.054 34.698 32.600 0.074 0.000 1.600 120 M HN 0.471 nan 8.290 nan 0.000 0.433 121 V N 3.670 123.640 119.914 0.094 0.000 2.588 121 V HA 0.508 4.628 4.120 0.000 0.000 0.304 121 V C -1.100 175.020 176.094 0.043 0.000 1.042 121 V CA -0.775 61.522 62.300 -0.005 0.000 0.877 121 V CB 2.085 33.884 31.823 -0.040 0.000 0.996 121 V HN 0.722 nan 8.190 nan 0.000 0.425 122 F N 5.009 124.806 119.950 -0.255 0.000 2.422 122 F HA 0.837 5.364 4.527 0.000 0.000 0.333 122 F C -1.205 174.273 175.800 -0.537 0.000 1.095 122 F CA -0.794 57.120 58.000 -0.143 0.000 1.038 122 F CB 1.203 40.220 39.000 0.028 0.000 1.156 122 F HN 0.353 nan 8.300 nan 0.000 0.483 123 F N 4.534 124.044 119.950 -0.734 0.000 2.556 123 F HA 0.513 5.040 4.527 0.000 0.000 0.314 123 F C -0.607 174.668 175.800 -0.876 0.000 1.106 123 F CA -0.906 56.692 58.000 -0.670 0.000 0.911 123 F CB 2.202 40.956 39.000 -0.410 0.000 1.190 123 F HN 0.365 nan 8.300 nan 0.000 0.448 124 K N 3.605 123.742 120.400 -0.439 0.000 2.535 124 K HA 0.597 4.917 4.320 0.000 0.000 0.250 124 K C -1.670 174.827 176.600 -0.172 0.000 0.948 124 K CA -0.754 55.400 56.287 -0.221 0.000 0.796 124 K CB 1.957 34.431 32.500 -0.043 0.000 1.216 124 K HN 0.793 nan 8.250 nan 0.000 0.432 125 K N 0.452 120.835 120.400 -0.029 0.000 2.536 125 K HA 0.527 4.847 4.320 0.000 0.000 0.269 125 K C -1.517 175.175 176.600 0.153 0.000 0.965 125 K CA -1.062 55.256 56.287 0.052 0.000 0.860 125 K CB 2.084 34.644 32.500 0.101 0.000 1.423 125 K HN 0.136 nan 8.250 nan 0.000 0.438 126 V N 1.313 121.318 119.914 0.153 0.000 2.378 126 V HA 0.446 4.566 4.120 0.000 0.000 0.288 126 V C -0.985 175.220 176.094 0.185 0.000 1.016 126 V CA -0.534 61.855 62.300 0.148 0.000 0.840 126 V CB 1.238 33.113 31.823 0.087 0.000 0.994 126 V HN 0.819 nan 8.190 nan 0.000 0.431 127 S N 4.211 120.070 115.700 0.265 0.000 2.532 127 S HA 0.457 4.927 4.470 0.000 0.000 0.299 127 S C 0.001 174.732 174.600 0.219 0.000 1.105 127 S CA -0.461 57.875 58.200 0.227 0.000 1.018 127 S CB 1.132 64.451 63.200 0.197 0.000 1.021 127 S HN 0.750 nan 8.310 nan 0.000 0.483 128 Q N 3.126 123.010 119.800 0.139 0.000 2.453 128 Q HA -0.222 4.118 4.340 0.000 0.000 0.294 128 Q C -0.032 176.025 176.000 0.095 0.000 1.295 128 Q CA 0.915 56.782 55.803 0.108 0.000 0.853 128 Q CB -2.126 26.678 28.738 0.110 0.000 1.193 128 Q HN 0.942 nan 8.270 nan 0.000 0.461 129 N N -1.444 117.307 118.700 0.084 0.000 2.708 129 N HA -0.211 4.529 4.740 0.000 0.000 0.251 129 N C -0.316 175.207 175.510 0.022 0.000 1.123 129 N CA 1.570 54.651 53.050 0.051 0.000 0.739 129 N CB -0.513 37.996 38.487 0.037 0.000 1.113 129 N HN 0.517 nan 8.380 nan 0.000 0.561 130 R N 0.605 121.120 120.500 0.025 0.000 2.637 130 R HA 0.376 4.716 4.340 0.000 0.000 0.291 130 R C -0.011 176.145 176.300 -0.241 0.000 0.963 130 R CA -0.582 55.439 56.100 -0.132 0.000 0.901 130 R CB 1.951 32.145 30.300 -0.178 0.000 1.160 130 R HN 0.122 nan 8.270 nan 0.000 0.457 131 E N 2.570 122.588 120.200 -0.304 0.000 2.146 131 E HA 0.185 4.536 4.350 0.000 0.000 0.282 131 E C -1.287 175.109 176.600 -0.338 0.000 0.989 131 E CA -0.382 55.900 56.400 -0.198 0.000 0.799 131 E CB 0.662 30.321 29.700 -0.069 0.000 1.088 131 E HN 0.394 nan 8.360 nan 0.000 0.397 132 Y N 3.818 124.161 120.300 0.071 0.000 2.446 132 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 132 Y C -0.288 175.669 175.900 0.094 0.000 1.055 132 Y CA -0.910 57.222 58.100 0.053 0.000 1.101 132 Y CB 1.212 39.665 38.460 -0.012 0.000 1.221 132 Y HN 0.434 nan 8.280 nan 0.000 0.460 133 F N -0.293 119.681 119.950 0.040 0.000 2.626 133 F HA 0.894 5.421 4.527 0.000 0.000 0.311 133 F C -0.944 174.804 175.800 -0.087 0.000 1.088 133 F CA -1.066 56.854 58.000 -0.133 0.000 0.949 133 F CB 1.782 40.687 39.000 -0.159 0.000 1.322 133 F HN 0.409 nan 8.300 nan 0.000 0.461 134 S N 1.458 117.065 115.700 -0.156 0.000 2.615 134 S HA 0.870 5.340 4.470 0.000 0.000 0.269 134 S C -1.736 172.954 174.600 0.152 0.000 1.161 134 S CA -0.810 57.335 58.200 -0.091 0.000 0.817 134 S CB 1.766 64.933 63.200 -0.055 0.000 1.131 134 S HN 0.815 nan 8.310 nan 0.000 0.467 135 I N 0.923 121.657 120.570 0.272 0.000 2.582 135 I HA 0.586 4.756 4.170 0.000 0.000 0.292 135 I C -0.457 175.967 176.117 0.511 0.000 1.066 135 I CA -0.277 61.311 61.300 0.480 0.000 1.053 135 I CB 2.586 40.937 38.000 0.585 0.000 1.241 135 I HN 0.729 nan 8.210 nan 0.000 0.421 136 T N 5.642 120.454 114.554 0.429 0.000 2.863 136 T HA 0.598 4.948 4.350 0.000 0.000 0.285 136 T C -1.079 173.570 174.700 -0.085 0.000 1.009 136 T CA -0.404 61.802 62.100 0.178 0.000 0.989 136 T CB 1.605 70.612 68.868 0.232 0.000 1.004 136 T HN 0.358 nan 8.240 nan 0.000 0.455 137 L N 4.706 125.630 121.223 -0.498 0.000 2.276 137 L HA 0.598 4.938 4.340 0.000 0.000 0.286 137 L C -1.224 175.527 176.870 -0.200 0.000 1.024 137 L CA -0.337 54.190 54.840 -0.521 0.000 0.826 137 L CB 0.141 41.605 42.059 -0.993 0.000 1.211 137 L HN 0.561 nan 8.230 nan 0.000 0.422 138 L N 4.511 125.661 121.223 -0.121 0.000 2.343 138 L HA 0.858 5.198 4.340 0.000 0.000 0.275 138 L C 0.537 177.534 176.870 0.211 0.000 1.056 138 L CA -0.579 54.247 54.840 -0.023 0.000 0.804 138 L CB 1.676 43.491 42.059 -0.406 0.000 1.203 138 L HN 0.764 nan 8.230 nan 0.000 0.440 139 G N 0.545 109.601 108.800 0.426 0.000 2.620 139 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 139 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 139 G C -0.131 175.067 174.900 0.497 0.000 1.347 139 G CA -0.511 44.861 45.100 0.453 0.000 0.971 139 G HN 0.529 nan 8.290 nan 0.000 0.488 140 R N -0.515 120.135 120.500 0.251 0.000 2.236 140 R HA 0.146 4.486 4.340 0.000 0.000 0.208 140 R C 1.566 177.984 176.300 0.196 0.000 1.036 140 R CA 1.330 57.415 56.100 -0.024 0.000 1.001 140 R CB 0.029 30.192 30.300 -0.228 0.000 0.896 140 R HN 0.712 nan 8.270 nan 0.000 0.464 141 T N -4.183 110.496 114.554 0.208 0.000 2.888 141 T HA 0.333 4.683 4.350 0.000 0.000 0.288 141 T C 0.455 175.080 174.700 -0.126 0.000 1.063 141 T CA -0.962 61.166 62.100 0.045 0.000 1.010 141 T CB 1.795 70.652 68.868 -0.017 0.000 1.214 141 T HN -0.100 nan 8.240 nan 0.000 0.533 142 K N 0.009 120.118 120.400 -0.486 0.000 2.486 142 K HA 0.139 4.459 4.320 0.000 0.000 0.194 142 K C 0.324 176.840 176.600 -0.139 0.000 1.033 142 K CA 0.691 56.715 56.287 -0.439 0.000 1.004 142 K CB 0.130 32.320 32.500 -0.517 0.000 0.798 142 K HN 0.590 nan 8.250 nan 0.000 0.495 143 E N 0.682 120.832 120.200 -0.084 0.000 2.288 143 E HA 0.452 4.802 4.350 0.000 0.000 0.268 143 E C -0.993 175.614 176.600 0.012 0.000 0.885 143 E CA -0.584 55.798 56.400 -0.031 0.000 0.767 143 E CB 2.312 31.985 29.700 -0.045 0.000 1.220 143 E HN -0.054 nan 8.360 nan 0.000 0.427 144 L N 1.180 122.415 121.223 0.019 0.000 2.371 144 L HA 0.617 4.957 4.340 0.000 0.000 0.262 144 L C -0.210 176.664 176.870 0.008 0.000 1.006 144 L CA -1.138 53.726 54.840 0.040 0.000 0.818 144 L CB 1.964 44.065 42.059 0.070 0.000 1.354 144 L HN 0.629 nan 8.230 nan 0.000 0.415 145 A N 0.585 123.415 122.820 0.017 0.000 2.520 145 A HA 0.181 4.501 4.320 0.000 0.000 0.235 145 A C 1.219 178.791 177.584 -0.020 0.000 1.065 145 A CA 0.466 52.503 52.037 -0.001 0.000 0.764 145 A CB 0.291 19.299 19.000 0.013 0.000 1.002 145 A HN 0.917 nan 8.150 nan 0.000 0.502 146 S N 0.500 116.180 115.700 -0.033 0.000 2.447 146 S HA -0.185 4.285 4.470 0.000 0.000 0.233 146 S C 1.512 176.102 174.600 -0.017 0.000 1.006 146 S CA 1.320 59.491 58.200 -0.049 0.000 0.957 146 S CB -0.333 62.832 63.200 -0.059 0.000 0.773 146 S HN 0.880 nan 8.310 nan 0.000 0.507 147 E N 1.309 121.506 120.200 -0.005 0.000 2.150 147 E HA -0.075 4.275 4.350 0.000 0.000 0.193 147 E C 1.906 178.513 176.600 0.011 0.000 0.985 147 E CA 0.956 57.360 56.400 0.007 0.000 0.814 147 E CB -0.242 29.461 29.700 0.005 0.000 0.752 147 E HN 0.603 nan 8.360 nan 0.000 0.466 148 L N 0.484 121.702 121.223 -0.009 0.000 2.056 148 L HA -0.139 4.201 4.340 0.000 0.000 0.207 148 L C 2.555 179.475 176.870 0.084 0.000 1.078 148 L CA 1.189 56.009 54.840 -0.033 0.000 0.749 148 L CB -0.258 41.741 42.059 -0.100 0.000 0.901 148 L HN 0.041 nan 8.230 nan 0.000 0.433 149 K N -0.373 120.088 120.400 0.101 0.000 2.148 149 K HA -0.134 4.187 4.320 0.000 0.000 0.204 149 K C 2.004 178.780 176.600 0.293 0.000 1.050 149 K CA 0.855 57.283 56.287 0.235 0.000 0.942 149 K CB -0.002 32.472 32.500 -0.044 0.000 0.724 149 K HN 0.226 nan 8.250 nan 0.000 0.446 150 E N 0.893 121.180 120.200 0.146 0.000 2.106 150 E HA -0.163 4.187 4.350 0.000 0.000 0.192 150 E C 1.686 178.378 176.600 0.155 0.000 0.984 150 E CA 0.962 57.442 56.400 0.133 0.000 0.806 150 E CB -0.271 29.469 29.700 0.067 0.000 0.750 150 E HN 0.266 nan 8.360 nan 0.000 0.458 151 N N 0.433 119.223 118.700 0.149 0.000 2.188 151 N HA -0.149 4.591 4.740 0.000 0.000 0.184 151 N C 1.625 177.282 175.510 0.245 0.000 1.018 151 N CA 0.788 53.925 53.050 0.146 0.000 0.858 151 N CB -0.321 38.216 38.487 0.084 0.000 0.989 151 N HN 0.129 nan 8.380 nan 0.000 0.426 152 F N 0.532 120.577 119.950 0.158 0.000 2.134 152 F HA -0.030 4.498 4.527 0.000 0.000 0.299 152 F C 1.860 177.800 175.800 0.232 0.000 1.097 152 F CA 1.089 59.221 58.000 0.221 0.000 1.264 152 F CB -0.079 39.059 39.000 0.230 0.000 1.001 152 F HN 0.050 nan 8.300 nan 0.000 0.479 153 I N 0.195 120.830 120.570 0.109 0.000 2.226 153 I HA -0.290 3.880 4.170 0.000 0.000 0.245 153 I C 2.613 178.711 176.117 -0.031 0.000 1.100 153 I CA 1.277 62.562 61.300 -0.025 0.000 1.374 153 I CB -0.520 37.566 38.000 0.144 0.000 1.057 153 I HN 0.073 nan 8.210 nan 0.000 0.413 154 R N -0.003 120.532 120.500 0.059 0.000 2.083 154 R HA -0.222 4.118 4.340 0.000 0.000 0.237 154 R C 2.384 178.732 176.300 0.080 0.000 1.137 154 R CA 1.985 58.123 56.100 0.064 0.000 0.951 154 R CB -0.483 29.873 30.300 0.093 0.000 0.851 154 R HN 0.237 nan 8.270 nan 0.000 0.434 155 F N 1.342 121.270 119.950 -0.038 0.000 2.102 155 F HA -0.189 4.338 4.527 0.000 0.000 0.298 155 F C 2.275 178.034 175.800 -0.069 0.000 1.105 155 F CA 1.597 59.577 58.000 -0.033 0.000 1.239 155 F CB -0.500 38.512 39.000 0.020 0.000 0.991 155 F HN -0.109 nan 8.300 nan 0.000 0.474 156 S N 0.500 116.022 115.700 -0.297 0.000 2.359 156 S HA -0.234 4.236 4.470 0.000 0.000 0.224 156 S C 1.946 176.396 174.600 -0.250 0.000 1.035 156 S CA 1.668 59.634 58.200 -0.389 0.000 1.018 156 S CB -0.405 62.495 63.200 -0.500 0.000 0.876 156 S HN 0.407 nan 8.310 nan 0.000 0.448 157 K N 1.337 121.635 120.400 -0.171 0.000 2.209 157 K HA -0.044 4.276 4.320 0.000 0.000 0.204 157 K C 2.411 178.946 176.600 -0.108 0.000 1.048 157 K CA 1.381 57.603 56.287 -0.109 0.000 0.940 157 K CB -0.263 32.200 32.500 -0.062 0.000 0.729 157 K HN 0.505 nan 8.250 nan 0.000 0.451 158 S N 0.692 116.313 115.700 -0.133 0.000 2.515 158 S HA -0.003 4.467 4.470 0.000 0.000 0.231 158 S C 1.614 176.107 174.600 -0.179 0.000 0.987 158 S CA 0.485 58.614 58.200 -0.118 0.000 0.936 158 S CB -0.173 62.992 63.200 -0.058 0.000 0.766 158 S HN 0.208 nan 8.310 nan 0.000 0.528 159 L N 0.782 121.857 121.223 -0.247 0.000 2.628 159 L HA 0.376 4.716 4.340 0.000 0.000 0.229 159 L C 1.720 178.542 176.870 -0.080 0.000 1.137 159 L CA 0.343 55.050 54.840 -0.222 0.000 0.909 159 L CB -0.407 41.504 42.059 -0.246 0.000 1.137 159 L HN 0.599 nan 8.230 nan 0.000 0.470 160 G N 0.447 109.207 108.800 -0.067 0.000 2.176 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 160 G C 0.109 174.989 174.900 -0.035 0.000 0.986 160 G CA -0.393 44.686 45.100 -0.034 0.000 0.643 160 G HN 0.203 nan 8.290 nan 0.000 0.522 161 L N 2.553 123.753 121.223 -0.040 0.000 2.292 161 L HA 0.475 4.815 4.340 0.000 0.000 0.284 161 L C -1.423 175.373 176.870 -0.122 0.000 1.065 161 L CA -2.104 52.665 54.840 -0.119 0.000 0.806 161 L CB 1.247 43.251 42.059 -0.093 0.000 1.175 161 L HN -0.008 nan 8.230 nan 0.000 0.431 162 P HA 0.095 nan 4.420 nan 0.000 0.279 162 P C 0.135 177.435 177.300 -0.001 0.000 1.252 162 P CA -0.504 62.555 63.100 -0.068 0.000 0.811 162 P CB 1.133 32.791 31.700 -0.068 0.000 1.035 163 E N 0.889 121.098 120.200 0.016 0.000 2.219 163 E HA -0.216 4.134 4.350 0.000 0.000 0.198 163 E C 1.460 178.100 176.600 0.067 0.000 0.998 163 E CA 1.076 57.500 56.400 0.039 0.000 0.818 163 E CB -0.113 29.617 29.700 0.050 0.000 0.741 163 E HN 0.454 nan 8.360 nan 0.000 0.477 164 N N -0.534 118.223 118.700 0.094 0.000 2.461 164 N HA -0.140 4.600 4.740 0.000 0.000 0.188 164 N C 0.650 176.217 175.510 0.095 0.000 1.134 164 N CA 0.691 53.798 53.050 0.095 0.000 0.878 164 N CB -0.082 38.462 38.487 0.095 0.000 0.972 164 N HN 0.372 nan 8.380 nan 0.000 0.456 165 H N -0.187 118.854 119.070 -0.048 0.000 2.594 165 H HA 0.347 4.903 4.556 0.000 0.000 0.279 165 H C -0.085 175.185 175.328 -0.097 0.000 1.042 165 H CA -0.249 55.754 56.048 -0.075 0.000 1.177 165 H CB 1.024 30.729 29.762 -0.095 0.000 1.524 165 H HN 0.164 nan 8.280 nan 0.000 0.537 166 I N 1.663 122.236 120.570 0.005 0.000 2.404 166 I HA 0.234 4.404 4.170 0.000 0.000 0.293 166 I C -0.451 175.606 176.117 -0.100 0.000 0.992 166 I CA -0.764 60.486 61.300 -0.084 0.000 1.149 166 I CB 2.465 40.402 38.000 -0.106 0.000 1.315 166 I HN -0.181 nan 8.210 nan 0.000 0.446 167 V N 6.593 126.389 119.914 -0.196 0.000 2.888 167 V HA 0.558 4.678 4.120 0.000 0.000 0.309 167 V C -1.805 174.098 176.094 -0.320 0.000 1.114 167 V CA -0.454 61.756 62.300 -0.150 0.000 0.940 167 V CB 2.215 34.009 31.823 -0.049 0.000 1.021 167 V HN 0.520 nan 8.190 nan 0.000 0.426 168 F N 5.667 125.676 119.950 0.098 0.000 2.359 168 F HA 0.596 5.123 4.527 0.000 0.000 0.370 168 F C -2.080 173.751 175.800 0.051 0.000 1.077 168 F CA -1.974 56.074 58.000 0.080 0.000 1.136 168 F CB 1.322 40.370 39.000 0.080 0.000 1.387 168 F HN 0.391 nan 8.300 nan 0.000 0.468 169 P HA 0.005 nan 4.420 nan 0.000 0.267 169 P C -0.402 176.963 177.300 0.108 0.000 1.200 169 P CA -0.164 63.000 63.100 0.106 0.000 0.772 169 P CB 0.612 32.357 31.700 0.075 0.000 0.855 170 V N 5.477 125.440 119.914 0.081 0.000 2.521 170 V HA 0.109 4.229 4.120 0.000 0.000 0.286 170 V C -1.851 174.269 176.094 0.043 0.000 1.034 170 V CA -1.255 61.081 62.300 0.059 0.000 1.045 170 V CB 0.063 31.916 31.823 0.050 0.000 0.974 170 V HN 0.574 nan 8.190 nan 0.000 0.480 171 P HA 0.307 nan 4.420 nan 0.000 0.269 171 P C -0.388 176.904 177.300 -0.014 0.000 1.209 171 P CA 0.212 63.302 63.100 -0.017 0.000 0.776 171 P CB 0.466 32.130 31.700 -0.059 0.000 0.876 172 I N -1.491 119.067 120.570 -0.020 0.000 3.174 172 I HA 0.502 4.672 4.170 0.000 0.000 0.313 172 I C -0.049 176.027 176.117 -0.070 0.000 1.155 172 I CA -0.827 60.448 61.300 -0.040 0.000 0.977 172 I CB 2.323 40.307 38.000 -0.027 0.000 1.248 172 I HN 0.038 nan 8.210 nan 0.000 0.453 173 D N 0.503 120.836 120.400 -0.112 0.000 2.323 173 D HA 0.038 4.678 4.640 0.000 0.000 0.218 173 D C 0.177 176.382 176.300 -0.158 0.000 0.973 173 D CA 0.832 54.767 54.000 -0.109 0.000 0.890 173 D CB 0.219 40.959 40.800 -0.101 0.000 1.011 173 D HN 0.539 nan 8.370 nan 0.000 0.499 174 Q N -0.153 119.460 119.800 -0.312 0.000 2.330 174 Q HA 0.089 4.429 4.340 0.000 0.000 0.279 174 Q C 0.993 176.832 176.000 -0.267 0.000 1.024 174 Q CA 0.125 55.657 55.803 -0.452 0.000 0.900 174 Q CB 0.736 28.752 28.738 -1.204 0.000 1.221 174 Q HN 0.201 nan 8.270 nan 0.000 0.396 175 c N 0.164 118.676 118.600 -0.146 0.000 5.885 175 c HA -0.299 4.271 4.570 0.000 0.000 0.328 175 c C 1.569 175.657 174.090 -0.004 0.000 2.431 175 c CA 1.231 57.532 56.329 -0.047 0.000 2.195 175 c CB -2.282 40.201 42.510 -0.045 0.000 3.233 175 c HN 0.996 nan 8.230 nan 0.000 0.262 176 I N -1.429 119.150 120.570 0.014 0.000 3.956 176 I HA 0.395 4.565 4.170 0.000 0.000 0.333 176 I C 0.371 176.585 176.117 0.161 0.000 1.302 176 I CA 0.452 61.812 61.300 0.100 0.000 1.122 176 I CB -0.137 37.974 38.000 0.184 0.000 1.013 176 I HN 0.253 nan 8.210 nan 0.000 0.405 177 D N 1.123 121.570 120.400 0.079 0.000 2.437 177 D HA 0.722 5.362 4.640 0.000 0.000 0.259 177 D C -0.013 176.348 176.300 0.100 0.000 1.118 177 D CA 0.056 54.127 54.000 0.119 0.000 1.017 177 D CB 1.985 42.819 40.800 0.057 0.000 1.120 177 D HN 0.305 nan 8.370 nan 0.000 0.541 178 G N 0.000 108.874 108.800 0.124 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.150 45.100 0.084 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925