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 2d98_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGXNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SXLSVYGWSR NPLIEYYIVE NFGTXNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFXQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDX QIVAVEGXFS SGSASITVS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 3 I N -0.444 120.151 120.570 0.042 0.000 3.170 3 I HA 0.807 4.908 4.170 -0.115 0.000 0.312 3 I C -0.544 175.693 176.117 0.201 0.000 1.085 3 I CA -1.275 60.081 61.300 0.092 0.000 0.999 3 I CB 1.519 39.556 38.000 0.062 0.000 1.233 3 I HN 0.233 nan 8.210 nan 0.000 0.467 4 Q N 1.069 120.980 119.800 0.186 0.000 2.180 4 Q HA 0.518 4.789 4.340 -0.115 0.000 0.241 4 Q C -2.441 173.664 176.000 0.174 0.000 0.970 4 Q CA -1.734 54.180 55.803 0.185 0.000 0.919 4 Q CB 0.529 29.306 28.738 0.064 0.000 1.222 4 Q HN 0.432 nan 8.270 nan 0.000 0.482 5 P HA 0.154 nan 4.420 nan 0.000 0.264 5 P C -0.303 176.943 177.300 -0.090 0.000 1.179 5 P CA 0.745 63.591 63.100 -0.423 0.000 0.763 5 P CB 0.346 31.709 31.700 -0.562 0.000 0.806 6 G N 0.435 109.218 108.800 -0.027 0.000 2.356 6 G HA2 0.451 4.342 3.960 -0.115 0.000 0.288 6 G HA3 0.451 4.342 3.960 -0.115 0.000 0.288 6 G C -1.311 173.568 174.900 -0.035 0.000 1.302 6 G CA -0.157 44.950 45.100 0.012 0.000 0.887 6 G HN 0.672 nan 8.290 nan 0.000 0.521 7 T N -2.659 111.782 114.554 -0.189 0.000 2.906 7 T HA 1.016 5.297 4.350 -0.115 0.000 0.295 7 T C 0.225 174.466 174.700 -0.764 0.000 1.075 7 T CA 0.339 62.099 62.100 -0.566 0.000 1.005 7 T CB 1.999 70.727 68.868 -0.232 0.000 1.136 7 T HN 2.572 nan 8.240 nan 0.000 0.498 11 N N 2.374 121.157 118.700 0.138 0.000 2.716 11 N HA -0.198 4.473 4.740 -0.115 0.000 0.250 11 N C 0.904 176.523 175.510 0.182 0.000 1.033 11 N CA 1.964 55.103 53.050 0.148 0.000 0.727 11 N CB -1.403 37.175 38.487 0.151 0.000 0.950 11 N HN 1.092 nan 8.380 nan 0.000 0.541 12 G N -2.339 106.509 108.800 0.079 0.000 2.176 12 G HA2 -0.336 3.555 3.960 -0.115 0.000 0.253 12 G HA3 -0.336 3.555 3.960 -0.115 0.000 0.253 12 G C -0.328 174.365 174.900 -0.346 0.000 0.979 12 G CA 0.506 45.544 45.100 -0.103 0.000 0.641 12 G HN 0.464 nan 8.290 nan 0.000 0.530 13 Y N -0.794 119.506 120.300 0.000 0.000 2.499 13 Y HA 0.660 5.139 4.550 -0.118 0.000 0.347 13 Y C 0.212 176.125 175.900 0.020 0.000 0.987 13 Y CA -1.538 56.512 58.100 -0.084 0.000 1.044 13 Y CB 1.276 39.635 38.460 -0.169 0.000 1.245 13 Y HN 0.187 nan 8.280 nan 0.000 0.461 14 F N 4.333 124.283 119.950 -0.000 0.000 2.418 14 F HA 0.427 4.926 4.527 -0.046 0.000 0.341 14 F C -0.847 174.987 175.800 0.058 0.000 1.120 14 F CA -0.766 57.226 58.000 -0.013 0.000 1.232 14 F CB 0.312 39.288 39.000 -0.040 0.000 1.175 14 F HN 0.396 nan 8.300 nan 0.000 0.569 15 Y N 2.166 121.858 120.300 -1.012 0.000 2.524 15 Y HA 0.654 5.142 4.550 -0.104 0.000 0.347 15 Y C -1.410 173.869 175.900 -1.034 0.000 1.005 15 Y CA -1.562 56.102 58.100 -0.728 0.000 1.025 15 Y CB 1.289 39.567 38.460 -0.304 0.000 1.275 15 Y HN 0.619 nan 8.280 nan 0.000 0.460 16 S N 3.384 118.861 115.700 -0.371 0.000 2.619 16 S HA 0.593 4.994 4.470 -0.115 0.000 0.280 16 S C -2.512 172.075 174.600 -0.022 0.000 1.150 16 S CA -0.438 57.636 58.200 -0.209 0.000 0.978 16 S CB 0.836 64.037 63.200 0.001 0.000 1.041 16 S HN 0.831 nan 8.310 nan 0.000 0.485 17 Y N 4.717 124.923 120.300 -0.155 0.000 2.354 17 Y HA 0.700 5.179 4.550 -0.118 0.000 0.330 17 Y C -1.690 174.228 175.900 0.030 0.000 1.011 17 Y CA -1.525 56.427 58.100 -0.246 0.000 1.099 17 Y CB 1.076 39.151 38.460 -0.642 0.000 1.179 17 Y HN 0.854 nan 8.280 nan 0.000 0.442 18 W N 8.776 129.934 121.300 -0.236 0.000 3.032 18 W HA 0.644 5.240 4.660 -0.106 0.000 0.335 18 W C -1.879 174.505 176.519 -0.224 0.000 1.154 18 W CA -0.666 56.505 57.345 -0.291 0.000 1.204 18 W CB 1.533 30.955 29.460 -0.064 0.000 1.416 18 W HN 0.767 nan 8.180 nan 0.000 0.521 19 N N 2.310 120.143 118.700 -1.444 0.000 2.591 19 N HA 0.209 4.880 4.740 -0.115 0.000 0.263 19 N C -0.701 173.921 175.510 -1.479 0.000 1.308 19 N CA -0.649 51.639 53.050 -1.269 0.000 0.837 19 N CB 1.936 40.100 38.487 -0.538 0.000 1.548 19 N HN 0.406 nan 8.380 nan 0.000 0.493 20 D N -0.428 119.404 120.400 -0.947 0.000 2.336 20 D HA 0.155 4.726 4.640 -0.115 0.000 0.229 20 D C 1.254 177.387 176.300 -0.278 0.000 1.061 20 D CA 0.750 54.472 54.000 -0.464 0.000 0.875 20 D CB -0.430 40.330 40.800 -0.066 0.000 0.904 20 D HN 1.019 nan 8.370 nan 0.000 0.525 21 G N -0.473 108.138 108.800 -0.315 0.000 2.175 21 G HA2 -0.245 3.646 3.960 -0.115 0.000 0.244 21 G HA3 -0.245 3.646 3.960 -0.115 0.000 0.244 21 G C -0.086 174.676 174.900 -0.230 0.000 0.982 21 G CA -0.203 44.749 45.100 -0.246 0.000 0.641 21 G HN 0.535 nan 8.290 nan 0.000 0.527 22 H N 1.143 120.131 119.070 -0.138 0.000 2.562 22 H HA 0.505 4.991 4.556 -0.116 0.000 0.314 22 H C 1.245 176.516 175.328 -0.096 0.000 1.079 22 H CA 0.603 56.594 56.048 -0.094 0.000 1.349 22 H CB 1.163 30.840 29.762 -0.142 0.000 1.432 22 H HN 0.369 nan 8.280 nan 0.000 0.479 23 G N 0.944 109.783 108.800 0.065 0.000 2.525 23 G HA2 0.325 4.216 3.960 -0.115 0.000 0.276 23 G HA3 0.325 4.216 3.960 -0.115 0.000 0.276 23 G C 0.693 175.616 174.900 0.038 0.000 1.388 23 G CA 0.045 45.162 45.100 0.028 0.000 1.050 23 G HN 0.835 nan 8.290 nan 0.000 0.520 24 G N -3.220 105.600 108.800 0.033 0.000 2.141 24 G HA2 -0.037 3.854 3.960 -0.115 0.000 0.242 24 G HA3 -0.037 3.854 3.960 -0.115 0.000 0.242 24 G C -0.073 174.857 174.900 0.050 0.000 0.982 24 G CA 0.300 45.431 45.100 0.053 0.000 0.662 24 G HN 1.389 nan 8.290 nan 0.000 0.527 25 V N 0.372 120.275 119.914 -0.019 0.000 2.588 25 V HA 0.782 4.833 4.120 -0.115 0.000 0.304 25 V C -0.001 176.056 176.094 -0.063 0.000 1.042 25 V CA -0.365 61.864 62.300 -0.119 0.000 0.877 25 V CB 2.114 33.726 31.823 -0.352 0.000 0.996 25 V HN 0.262 nan 8.190 nan 0.000 0.425 26 T N 4.480 118.989 114.554 -0.076 0.000 2.847 26 T HA 0.478 4.759 4.350 -0.115 0.000 0.291 26 T C -1.331 173.292 174.700 -0.128 0.000 0.998 26 T CA -0.287 61.774 62.100 -0.064 0.000 0.967 26 T CB 0.702 69.549 68.868 -0.035 0.000 0.954 26 T HN 0.585 nan 8.240 nan 0.000 0.441 27 Y N 2.677 122.762 120.300 -0.360 0.000 2.341 27 Y HA 0.603 5.086 4.550 -0.112 0.000 0.338 27 Y C -0.514 175.211 175.900 -0.291 0.000 0.965 27 Y CA -0.490 57.328 58.100 -0.470 0.000 1.108 27 Y CB 1.413 39.157 38.460 -1.193 0.000 1.180 27 Y HN 0.523 nan 8.280 nan 0.000 0.458 28 T N 6.098 120.190 114.554 -0.769 0.000 2.841 28 T HA 0.298 4.579 4.350 -0.115 0.000 0.285 28 T C -1.046 173.333 174.700 -0.534 0.000 0.991 28 T CA -0.961 60.850 62.100 -0.482 0.000 0.966 28 T CB 0.625 69.338 68.868 -0.258 0.000 0.962 28 T HN 0.515 nan 8.240 nan 0.000 0.438 29 N N 1.831 120.336 118.700 -0.325 0.000 2.444 29 N HA 0.520 5.191 4.740 -0.115 0.000 0.271 29 N C 0.368 175.804 175.510 -0.125 0.000 1.069 29 N CA -0.007 52.922 53.050 -0.201 0.000 0.965 29 N CB 1.767 40.134 38.487 -0.199 0.000 1.092 29 N HN 0.833 nan 8.380 nan 0.000 0.476 30 G N 1.698 110.448 108.800 -0.082 0.000 2.795 30 G HA2 0.509 4.400 3.960 -0.115 0.000 0.267 30 G HA3 0.509 4.400 3.960 -0.115 0.000 0.267 30 G C -2.634 172.249 174.900 -0.027 0.000 1.362 30 G CA -1.021 44.042 45.100 -0.061 0.000 1.048 30 G HN 0.303 nan 8.290 nan 0.000 0.547 31 P HA 0.239 nan 4.420 nan 0.000 0.270 31 P C 1.026 178.336 177.300 0.017 0.000 1.223 31 P CA 1.173 64.279 63.100 0.010 0.000 0.785 31 P CB 0.715 32.420 31.700 0.007 0.000 0.923 32 G N 2.133 110.973 108.800 0.065 0.000 2.634 32 G HA2 -0.273 3.618 3.960 -0.115 0.000 0.309 32 G HA3 -0.273 3.618 3.960 -0.115 0.000 0.309 32 G C 0.851 175.736 174.900 -0.025 0.000 1.265 32 G CA 0.328 45.488 45.100 0.100 0.000 0.998 32 G HN 0.793 nan 8.290 nan 0.000 0.551 33 G N 0.093 108.709 108.800 -0.307 0.000 3.448 33 G HA2 0.429 4.320 3.960 -0.115 0.000 0.261 33 G HA3 0.429 4.320 3.960 -0.115 0.000 0.261 33 G C 0.562 175.318 174.900 -0.239 0.000 1.173 33 G CA 1.034 45.701 45.100 -0.721 0.000 0.835 33 G HN 0.649 nan 8.290 nan 0.000 0.534 34 Q N 0.631 120.367 119.800 -0.107 0.000 2.259 34 Q HA 0.540 4.811 4.340 -0.115 0.000 0.249 34 Q C -1.133 174.881 176.000 0.024 0.000 0.914 34 Q CA -0.535 55.225 55.803 -0.072 0.000 0.904 34 Q CB 1.260 29.943 28.738 -0.093 0.000 1.213 34 Q HN 0.269 nan 8.270 nan 0.000 0.428 35 F N -0.943 118.919 119.950 -0.147 0.000 2.654 35 F HA 0.677 5.139 4.527 -0.109 0.000 0.308 35 F C -1.393 174.271 175.800 -0.227 0.000 1.108 35 F CA -0.844 57.000 58.000 -0.260 0.000 0.957 35 F CB 1.433 40.276 39.000 -0.262 0.000 1.309 35 F HN 0.240 nan 8.300 nan 0.000 0.446 36 S N 1.319 116.886 115.700 -0.222 0.000 2.541 36 S HA 0.830 5.231 4.470 -0.115 0.000 0.280 36 S C -1.478 173.048 174.600 -0.124 0.000 1.112 36 S CA -0.734 57.361 58.200 -0.176 0.000 0.925 36 S CB 2.130 65.241 63.200 -0.148 0.000 1.067 36 S HN 0.647 nan 8.310 nan 0.000 0.479 37 V N 3.084 123.041 119.914 0.072 0.000 2.623 37 V HA 0.565 4.616 4.120 -0.115 0.000 0.304 37 V C -0.744 175.538 176.094 0.314 0.000 1.054 37 V CA -0.814 61.587 62.300 0.169 0.000 0.882 37 V CB 1.848 33.883 31.823 0.353 0.000 1.002 37 V HN 0.850 nan 8.190 nan 0.000 0.424 38 N N 3.884 122.715 118.700 0.219 0.000 2.346 38 N HA 0.697 5.368 4.740 -0.115 0.000 0.289 38 N C -1.258 174.413 175.510 0.268 0.000 1.027 38 N CA -0.613 52.556 53.050 0.197 0.000 0.864 38 N CB 1.682 40.191 38.487 0.037 0.000 1.370 38 N HN 0.761 nan 8.380 nan 0.000 0.481 39 W N 1.991 123.272 121.300 -0.031 0.000 2.936 39 W HA 0.762 5.356 4.660 -0.110 0.000 0.338 39 W C -1.628 174.892 176.519 0.002 0.000 1.121 39 W CA -0.927 56.387 57.345 -0.052 0.000 1.209 39 W CB 1.144 30.561 29.460 -0.073 0.000 1.420 39 W HN 0.257 nan 8.180 nan 0.000 0.516 40 S N 3.603 119.376 115.700 0.123 0.000 2.756 40 S HA 0.232 4.633 4.470 -0.115 0.000 0.303 40 S C -0.629 174.033 174.600 0.103 0.000 1.135 40 S CA -0.881 57.337 58.200 0.030 0.000 1.066 40 S CB 0.614 63.813 63.200 -0.003 0.000 1.008 40 S HN 0.618 nan 8.310 nan 0.000 0.482 41 N N 1.607 120.382 118.700 0.125 0.000 2.696 41 N HA -0.154 4.517 4.740 -0.115 0.000 0.256 41 N C 0.206 175.788 175.510 0.121 0.000 1.031 41 N CA 1.092 54.221 53.050 0.131 0.000 0.730 41 N CB -1.387 37.153 38.487 0.089 0.000 0.894 41 N HN 0.843 nan 8.380 nan 0.000 0.544 42 S N -1.505 114.312 115.700 0.194 0.000 2.661 42 S HA 0.763 5.164 4.470 -0.115 0.000 0.265 42 S C 1.142 175.552 174.600 -0.318 0.000 1.225 42 S CA 0.024 58.264 58.200 0.067 0.000 0.986 42 S CB 1.984 65.325 63.200 0.236 0.000 1.008 42 S HN 0.403 nan 8.310 nan 0.000 0.565 43 G N -0.027 108.494 108.800 -0.464 0.000 3.227 43 G HA2 0.292 4.183 3.960 -0.115 0.000 0.171 43 G HA3 0.292 4.183 3.960 -0.115 0.000 0.171 43 G C -0.580 173.861 174.900 -0.765 0.000 1.463 43 G CA -0.825 43.503 45.100 -1.286 0.000 1.016 43 G HN 0.852 nan 8.290 nan 0.000 0.594 44 N N -0.466 118.021 118.700 -0.354 0.000 2.421 44 N HA 0.537 5.208 4.740 -0.115 0.000 0.285 44 N C -1.394 174.139 175.510 0.037 0.000 1.027 44 N CA -0.560 52.468 53.050 -0.037 0.000 0.918 44 N CB 1.024 39.656 38.487 0.241 0.000 1.152 44 N HN 0.361 nan 8.380 nan 0.000 0.485 45 F N 0.982 120.927 119.950 -0.008 0.000 2.654 45 F HA 0.670 5.127 4.527 -0.117 0.000 0.308 45 F C -2.023 173.879 175.800 0.170 0.000 1.108 45 F CA -0.827 57.196 58.000 0.037 0.000 0.957 45 F CB 0.959 39.923 39.000 -0.059 0.000 1.309 45 F HN 0.017 nan 8.300 nan 0.000 0.446 46 V N 1.632 121.804 119.914 0.431 0.000 2.733 46 V HA 0.914 4.965 4.120 -0.115 0.000 0.306 46 V C -0.338 175.987 176.094 0.385 0.000 1.084 46 V CA -0.264 62.166 62.300 0.216 0.000 0.905 46 V CB 1.561 33.442 31.823 0.097 0.000 1.010 46 V HN 1.343 nan 8.190 nan 0.000 0.424 47 G N 1.659 110.627 108.800 0.279 0.000 2.733 47 G HA2 0.858 4.749 3.960 -0.115 0.000 0.297 47 G HA3 0.858 4.749 3.960 -0.115 0.000 0.297 47 G C -0.591 174.258 174.900 -0.086 0.000 1.422 47 G CA 0.047 45.209 45.100 0.103 0.000 0.942 47 G HN 1.295 nan 8.290 nan 0.000 0.510 48 G N -0.218 108.378 108.800 -0.340 0.000 2.349 48 G HA2 0.556 4.447 3.960 -0.115 0.000 0.294 48 G HA3 0.556 4.447 3.960 -0.115 0.000 0.294 48 G C -1.680 172.929 174.900 -0.484 0.000 1.380 48 G CA -0.849 43.714 45.100 -0.895 0.000 0.811 48 G HN 0.604 nan 8.290 nan 0.000 0.519 49 K N -0.861 119.289 120.400 -0.418 0.000 2.281 49 K HA 0.808 5.059 4.320 -0.115 0.000 0.242 49 K C 0.307 176.875 176.600 -0.053 0.000 0.971 49 K CA 0.059 56.289 56.287 -0.095 0.000 0.834 49 K CB 2.196 34.682 32.500 -0.025 0.000 1.181 49 K HN 1.142 nan 8.250 nan 0.000 0.435 50 G N 0.647 109.396 108.800 -0.086 0.000 2.623 50 G HA2 0.184 4.075 3.960 -0.115 0.000 0.085 50 G HA3 0.184 4.075 3.960 -0.115 0.000 0.085 50 G C -1.767 172.860 174.900 -0.456 0.000 1.116 50 G CA -0.657 44.222 45.100 -0.368 0.000 1.200 50 G HN 0.490 nan 8.290 nan 0.000 0.556 51 W N -0.045 121.438 121.300 0.306 0.000 2.950 51 W HA 0.722 5.300 4.660 -0.136 0.000 0.340 51 W C -0.874 175.598 176.519 -0.078 0.000 1.139 51 W CA -0.459 56.982 57.345 0.160 0.000 1.188 51 W CB 2.191 31.715 29.460 0.107 0.000 1.426 51 W HN 0.550 nan 8.180 nan 0.000 0.531 52 Q N 2.902 122.722 119.800 0.033 0.000 2.350 52 Q HA 0.355 4.626 4.340 -0.115 0.000 0.255 52 Q C -2.446 173.495 176.000 -0.097 0.000 0.951 52 Q CA -1.097 54.529 55.803 -0.295 0.000 0.751 52 Q CB 1.740 30.012 28.738 -0.778 0.000 1.296 52 Q HN 0.158 nan 8.270 nan 0.000 0.453 53 P HA 0.625 nan 4.420 nan 0.000 0.284 53 P C -0.117 177.198 177.300 0.025 0.000 1.287 53 P CA -0.473 62.579 63.100 -0.080 0.000 0.824 53 P CB 1.168 32.819 31.700 -0.082 0.000 1.180 54 G N -0.477 108.348 108.800 0.041 0.000 2.543 54 G HA2 0.571 4.462 3.960 -0.115 0.000 0.290 54 G HA3 0.571 4.462 3.960 -0.115 0.000 0.290 54 G C -0.421 174.485 174.900 0.009 0.000 1.310 54 G CA -0.221 44.930 45.100 0.086 0.000 1.025 54 G HN 0.826 nan 8.290 nan 0.000 0.502 55 T N -3.301 111.249 114.554 -0.006 0.000 2.887 55 T HA 0.469 4.750 4.350 -0.115 0.000 0.292 55 T C 0.380 175.103 174.700 0.039 0.000 1.087 55 T CA -0.860 61.225 62.100 -0.026 0.000 1.009 55 T CB 2.167 70.998 68.868 -0.062 0.000 1.203 55 T HN 0.325 nan 8.240 nan 0.000 0.518 56 K N 0.520 120.923 120.400 0.005 0.000 2.458 56 K HA 0.182 4.433 4.320 -0.115 0.000 0.194 56 K C 1.004 177.730 176.600 0.211 0.000 1.024 56 K CA 0.337 56.680 56.287 0.092 0.000 1.108 56 K CB -0.227 32.224 32.500 -0.082 0.000 0.846 56 K HN 0.770 nan 8.250 nan 0.000 0.518 57 N N -0.475 118.273 118.700 0.081 0.000 2.217 57 N HA 0.018 4.689 4.740 -0.115 0.000 0.239 57 N C -0.459 175.024 175.510 -0.045 0.000 1.330 57 N CA -0.442 52.615 53.050 0.011 0.000 0.838 57 N CB 0.459 38.938 38.487 -0.014 0.000 1.287 57 N HN -0.133 nan 8.380 nan 0.000 0.498 58 K N 1.646 122.011 120.400 -0.059 0.000 2.401 58 K HA 0.158 4.409 4.320 -0.115 0.000 0.278 58 K C -0.643 175.884 176.600 -0.123 0.000 1.018 58 K CA -0.182 56.014 56.287 -0.150 0.000 0.981 58 K CB 1.027 33.364 32.500 -0.271 0.000 0.933 58 K HN -0.072 nan 8.250 nan 0.000 0.477 59 V N 6.985 126.834 119.914 -0.109 0.000 2.333 59 V HA 0.259 4.310 4.120 -0.115 0.000 0.274 59 V C 0.089 176.178 176.094 -0.009 0.000 1.028 59 V CA -0.577 61.697 62.300 -0.042 0.000 0.851 59 V CB 0.776 32.588 31.823 -0.018 0.000 1.000 59 V HN 0.644 nan 8.190 nan 0.000 0.456 60 I N 5.614 126.222 120.570 0.064 0.000 2.331 60 I HA 0.395 4.496 4.170 -0.115 0.000 0.292 60 I C -0.044 176.263 176.117 0.316 0.000 0.998 60 I CA -0.291 61.132 61.300 0.205 0.000 1.267 60 I CB 1.081 39.237 38.000 0.260 0.000 1.386 60 I HN 0.539 nan 8.210 nan 0.000 0.476 61 N N 7.378 126.287 118.700 0.349 0.000 2.399 61 N HA 0.613 5.284 4.740 -0.115 0.000 0.295 61 N C -0.982 174.765 175.510 0.394 0.000 1.048 61 N CA -0.284 52.940 53.050 0.290 0.000 0.886 61 N CB 2.261 40.858 38.487 0.183 0.000 1.185 61 N HN 0.441 nan 8.380 nan 0.000 0.487 62 F N -1.283 118.743 119.950 0.128 0.000 2.631 62 F HA 0.730 5.189 4.527 -0.112 0.000 0.308 62 F C -0.795 175.043 175.800 0.062 0.000 1.097 62 F CA -1.108 56.952 58.000 0.100 0.000 0.952 62 F CB 1.282 40.354 39.000 0.120 0.000 1.307 62 F HN 0.370 nan 8.300 nan 0.000 0.450 63 S N 0.851 116.585 115.700 0.056 0.000 2.533 63 S HA 0.987 5.388 4.470 -0.115 0.000 0.271 63 S C -0.798 173.828 174.600 0.043 0.000 1.143 63 S CA -0.113 58.059 58.200 -0.047 0.000 0.891 63 S CB 1.333 64.490 63.200 -0.071 0.000 1.105 63 S HN 2.280 nan 8.310 nan 0.000 0.468 64 G N 0.897 109.726 108.800 0.049 0.000 2.325 64 G HA2 0.568 4.459 3.960 -0.115 0.000 0.295 64 G HA3 0.568 4.459 3.960 -0.115 0.000 0.295 64 G C -1.296 173.649 174.900 0.075 0.000 1.274 64 G CA -0.142 44.982 45.100 0.040 0.000 0.857 64 G HN 1.787 nan 8.290 nan 0.000 0.499 65 S N -1.155 114.591 115.700 0.077 0.000 2.473 65 S HA 0.701 5.102 4.470 -0.115 0.000 0.307 65 S C -1.436 173.289 174.600 0.209 0.000 1.094 65 S CA -0.688 57.577 58.200 0.109 0.000 1.070 65 S CB 2.007 65.238 63.200 0.051 0.000 1.019 65 S HN 1.443 nan 8.310 nan 0.000 0.480 66 Y N 2.786 123.131 120.300 0.076 0.000 2.327 66 Y HA 0.604 5.086 4.550 -0.113 0.000 0.325 66 Y C -1.055 174.900 175.900 0.092 0.000 0.999 66 Y CA -1.192 56.979 58.100 0.117 0.000 1.195 66 Y CB 1.459 40.008 38.460 0.148 0.000 1.132 66 Y HN 0.883 nan 8.280 nan 0.000 0.455 67 N N 8.429 127.000 118.700 -0.216 0.000 2.716 67 N HA 0.432 5.103 4.740 -0.115 0.000 0.253 67 N C -3.335 171.936 175.510 -0.397 0.000 1.170 67 N CA -1.837 51.037 53.050 -0.293 0.000 0.807 67 N CB 1.658 40.050 38.487 -0.160 0.000 1.183 67 N HN 0.255 nan 8.380 nan 0.000 0.524 68 P HA 0.353 nan 4.420 nan 0.000 0.284 68 P C -1.243 175.955 177.300 -0.170 0.000 1.258 68 P CA -0.524 62.414 63.100 -0.271 0.000 0.824 68 P CB 1.431 33.038 31.700 -0.155 0.000 1.038 69 N N 0.708 119.335 118.700 -0.121 0.000 2.790 69 N HA 0.562 5.233 4.740 -0.115 0.000 0.256 69 N C -0.166 175.365 175.510 0.035 0.000 1.409 69 N CA -0.360 52.648 53.050 -0.069 0.000 0.799 69 N CB 1.061 39.471 38.487 -0.129 0.000 1.170 69 N HN 0.775 nan 8.380 nan 0.000 0.507 70 G N 0.789 109.643 108.800 0.090 0.000 2.343 70 G HA2 -0.174 3.717 3.960 -0.115 0.000 0.562 70 G HA3 -0.174 3.717 3.960 -0.115 0.000 0.562 70 G C -1.344 173.673 174.900 0.195 0.000 1.269 70 G CA -1.205 43.979 45.100 0.141 0.000 1.011 70 G HN 0.451 nan 8.290 nan 0.000 0.498 71 N N 0.621 119.433 118.700 0.186 0.000 2.359 71 N HA 0.383 5.054 4.740 -0.115 0.000 0.261 71 N C 0.173 175.806 175.510 0.205 0.000 1.267 71 N CA 1.519 54.669 53.050 0.166 0.000 0.864 71 N CB 0.714 39.273 38.487 0.120 0.000 1.063 71 N HN 0.930 nan 8.380 nan 0.000 0.474 75 S N 2.671 118.332 115.700 -0.064 0.000 2.587 75 S HA 0.758 5.159 4.470 -0.115 0.000 0.269 75 S C -1.079 173.544 174.600 0.038 0.000 1.154 75 S CA -0.748 57.455 58.200 0.005 0.000 0.824 75 S CB 1.415 64.719 63.200 0.172 0.000 1.118 75 S HN 0.616 nan 8.310 nan 0.000 0.462 76 V N 2.660 122.608 119.914 0.057 0.000 2.572 76 V HA 0.425 4.476 4.120 -0.115 0.000 0.291 76 V C -0.702 175.481 176.094 0.147 0.000 1.039 76 V CA 0.185 62.554 62.300 0.116 0.000 1.055 76 V CB 0.182 32.080 31.823 0.125 0.000 0.969 76 V HN 0.824 nan 8.190 nan 0.000 0.482 77 Y N 3.832 124.062 120.300 -0.116 0.000 2.457 77 Y HA 0.797 5.297 4.550 -0.084 0.000 0.343 77 Y C 0.025 175.596 175.900 -0.548 0.000 0.994 77 Y CA -0.321 57.515 58.100 -0.440 0.000 1.031 77 Y CB 1.999 40.275 38.460 -0.307 0.000 1.246 77 Y HN 0.775 nan 8.280 nan 0.000 0.449 78 G N 2.416 110.251 108.800 -1.607 0.000 2.488 78 G HA2 0.465 4.356 3.960 -0.115 0.000 0.301 78 G HA3 0.465 4.356 3.960 -0.115 0.000 0.301 78 G C -2.459 171.610 174.900 -1.386 0.000 1.339 78 G CA -0.868 43.452 45.100 -1.301 0.000 0.803 78 G HN 0.557 nan 8.290 nan 0.000 0.482 79 W N -0.311 120.626 121.300 -0.605 0.000 2.992 79 W HA 0.769 5.337 4.660 -0.152 0.000 0.342 79 W C 0.259 176.710 176.519 -0.112 0.000 1.176 79 W CA -0.351 56.778 57.345 -0.360 0.000 1.118 79 W CB 2.207 31.407 29.460 -0.433 0.000 1.457 79 W HN 0.902 nan 8.180 nan 0.000 0.573 80 S N 0.385 116.171 115.700 0.143 0.000 2.588 80 S HA 0.873 5.274 4.470 -0.115 0.000 0.275 80 S C -1.119 173.488 174.600 0.011 0.000 1.130 80 S CA -1.222 56.999 58.200 0.035 0.000 0.855 80 S CB 2.308 65.493 63.200 -0.024 0.000 1.116 80 S HN 0.497 nan 8.310 nan 0.000 0.472 81 R N 0.782 121.264 120.500 -0.030 0.000 2.740 81 R HA 0.576 4.847 4.340 -0.115 0.000 0.282 81 R C -0.903 175.377 176.300 -0.033 0.000 0.969 81 R CA -0.912 55.163 56.100 -0.042 0.000 0.918 81 R CB 0.747 31.005 30.300 -0.070 0.000 1.175 81 R HN 0.763 nan 8.270 nan 0.000 0.464 82 N N 1.810 120.496 118.700 -0.023 0.000 2.614 82 N HA -0.113 4.558 4.740 -0.115 0.000 0.276 82 N C -2.495 173.010 175.510 -0.007 0.000 1.119 82 N CA 0.553 53.595 53.050 -0.013 0.000 0.742 82 N CB -0.791 37.684 38.487 -0.020 0.000 0.900 82 N HN 0.473 nan 8.380 nan 0.000 0.549 83 P HA 0.175 nan 4.420 nan 0.000 0.281 83 P C 0.011 177.311 177.300 0.000 0.000 1.249 83 P CA -0.814 62.293 63.100 0.012 0.000 0.810 83 P CB 1.006 32.726 31.700 0.033 0.000 1.008 84 L N 3.508 124.742 121.223 0.018 0.000 2.456 84 L HA 0.238 4.509 4.340 -0.115 0.000 0.277 84 L C -0.604 176.281 176.870 0.025 0.000 1.124 84 L CA 0.485 55.341 54.840 0.026 0.000 0.880 84 L CB -0.889 41.190 42.059 0.034 0.000 1.192 84 L HN 0.163 nan 8.230 nan 0.000 0.463 85 I N 4.771 125.314 120.570 -0.045 0.000 2.582 85 I HA 0.375 4.476 4.170 -0.115 0.000 0.292 85 I C -0.361 175.501 176.117 -0.425 0.000 1.066 85 I CA -0.488 60.668 61.300 -0.240 0.000 1.053 85 I CB 1.906 39.654 38.000 -0.420 0.000 1.241 85 I HN 0.604 nan 8.210 nan 0.000 0.421 86 E N 6.399 126.178 120.200 -0.702 0.000 2.145 86 E HA 0.497 4.778 4.350 -0.115 0.000 0.270 86 E C -1.802 174.274 176.600 -0.873 0.000 0.906 86 E CA -0.455 55.125 56.400 -1.367 0.000 0.761 86 E CB 1.442 30.203 29.700 -1.564 0.000 1.116 86 E HN 0.481 nan 8.360 nan 0.000 0.408 87 Y N 2.321 122.063 120.300 -0.930 0.000 2.570 87 Y HA 0.676 5.139 4.550 -0.145 0.000 0.345 87 Y C -1.803 173.722 175.900 -0.625 0.000 1.014 87 Y CA -1.160 56.582 58.100 -0.597 0.000 1.063 87 Y CB 0.998 39.389 38.460 -0.114 0.000 1.272 87 Y HN 0.285 nan 8.280 nan 0.000 0.477 88 Y N 1.779 122.034 120.300 -0.075 0.000 2.534 88 Y HA 0.643 5.134 4.550 -0.099 0.000 0.345 88 Y C -0.947 175.147 175.900 0.323 0.000 1.031 88 Y CA -1.874 56.232 58.100 0.009 0.000 1.022 88 Y CB 2.181 40.434 38.460 -0.345 0.000 1.292 88 Y HN 0.616 nan 8.280 nan 0.000 0.459 89 I N 3.240 124.051 120.570 0.401 0.000 2.595 89 I HA 0.268 4.369 4.170 -0.115 0.000 0.275 89 I C -0.970 175.319 176.117 0.285 0.000 1.092 89 I CA -0.685 60.758 61.300 0.238 0.000 1.145 89 I CB 0.902 38.807 38.000 -0.158 0.000 1.276 89 I HN 0.308 nan 8.210 nan 0.000 0.497 90 V N 6.031 126.189 119.914 0.408 0.000 2.446 90 V HA 0.068 4.119 4.120 -0.115 0.000 0.276 90 V C 1.213 177.474 176.094 0.279 0.000 1.030 90 V CA 0.103 62.597 62.300 0.324 0.000 1.033 90 V CB 0.596 32.634 31.823 0.359 0.000 0.993 90 V HN 0.633 nan 8.190 nan 0.000 0.477 91 E N 3.491 123.783 120.200 0.153 0.000 2.216 91 E HA 0.123 4.404 4.350 -0.115 0.000 0.192 91 E C 0.562 177.198 176.600 0.059 0.000 0.973 91 E CA 0.429 56.919 56.400 0.151 0.000 0.851 91 E CB 0.487 30.265 29.700 0.130 0.000 0.804 91 E HN 0.813 nan 8.360 nan 0.000 0.477 92 N N -1.095 117.585 118.700 -0.034 0.000 2.823 92 N HA 0.378 5.049 4.740 -0.115 0.000 0.251 92 N C -1.762 173.757 175.510 0.015 0.000 1.392 92 N CA -0.603 52.361 53.050 -0.144 0.000 0.864 92 N CB 1.663 40.154 38.487 0.008 0.000 1.481 92 N HN -0.108 nan 8.380 nan 0.000 0.508 93 F N -1.109 118.834 119.950 -0.012 0.000 2.744 93 F HA 0.690 5.148 4.527 -0.116 0.000 0.311 93 F C -1.242 174.667 175.800 0.182 0.000 1.144 93 F CA -0.823 57.265 58.000 0.146 0.000 0.938 93 F CB 0.811 39.797 39.000 -0.023 0.000 1.292 93 F HN 0.369 nan 8.300 nan 0.000 0.444 94 G N 0.878 109.967 108.800 0.481 0.000 2.590 94 G HA2 0.670 4.561 3.960 -0.115 0.000 0.310 94 G HA3 0.670 4.561 3.960 -0.115 0.000 0.310 94 G C -0.960 174.132 174.900 0.319 0.000 1.347 94 G CA -0.478 44.792 45.100 0.283 0.000 0.963 94 G HN 1.258 nan 8.290 nan 0.000 0.494 98 P HA -0.082 nan 4.420 nan 0.000 0.228 98 P C 0.857 177.344 177.300 -1.355 0.000 1.151 98 P CA 0.928 63.495 63.100 -0.887 0.000 0.770 98 P CB 0.215 31.503 31.700 -0.688 0.000 0.786 99 S N -2.237 112.661 115.700 -1.336 0.000 2.593 99 S HA 0.027 4.428 4.470 -0.115 0.000 0.217 99 S C 0.851 174.832 174.600 -1.032 0.000 0.966 99 S CA -0.198 57.077 58.200 -1.540 0.000 0.914 99 S CB -1.436 60.776 63.200 -1.646 0.000 0.776 99 S HN 0.025 nan 8.310 nan 0.000 0.523 100 T N 2.604 116.720 114.554 -0.730 0.000 2.903 100 T HA 0.378 4.659 4.350 -0.115 0.000 0.299 100 T C 1.506 175.988 174.700 -0.364 0.000 1.041 100 T CA 1.202 63.030 62.100 -0.453 0.000 1.138 100 T CB -0.033 68.635 68.868 -0.333 0.000 1.040 100 T HN 0.957 nan 8.240 nan 0.000 0.524 101 G N 1.766 110.420 108.800 -0.243 0.000 2.304 101 G HA2 -0.158 3.733 3.960 -0.115 0.000 0.252 101 G HA3 -0.158 3.733 3.960 -0.115 0.000 0.252 101 G C 0.378 175.200 174.900 -0.130 0.000 1.014 101 G CA 0.168 45.172 45.100 -0.159 0.000 0.619 101 G HN 1.240 nan 8.290 nan 0.000 0.525 102 A N 0.182 122.879 122.820 -0.205 0.000 2.366 102 A HA 0.646 4.897 4.320 -0.115 0.000 0.249 102 A C 0.710 178.349 177.584 0.092 0.000 1.084 102 A CA 1.122 53.111 52.037 -0.080 0.000 0.794 102 A CB 0.297 19.188 19.000 -0.181 0.000 1.034 102 A HN 0.828 nan 8.150 nan 0.000 0.491 103 T N 2.105 116.746 114.554 0.144 0.000 2.749 103 T HA 0.270 4.551 4.350 -0.115 0.000 0.295 103 T C 0.204 175.015 174.700 0.185 0.000 0.936 103 T CA -0.172 62.013 62.100 0.142 0.000 1.060 103 T CB 0.293 69.209 68.868 0.081 0.000 0.904 103 T HN 0.599 nan 8.240 nan 0.000 0.500 104 K N 3.655 124.133 120.400 0.130 0.000 2.322 104 K HA 0.270 4.521 4.320 -0.115 0.000 0.283 104 K C 0.444 176.982 176.600 -0.103 0.000 1.042 104 K CA -0.366 55.832 56.287 -0.150 0.000 0.958 104 K CB 0.371 32.742 32.500 -0.215 0.000 0.984 104 K HN 0.563 nan 8.250 nan 0.000 0.473 105 L N 2.372 123.513 121.223 -0.136 0.000 2.349 105 L HA 0.319 4.590 4.340 -0.115 0.000 0.200 105 L C 1.169 178.006 176.870 -0.056 0.000 1.064 105 L CA 0.423 55.225 54.840 -0.064 0.000 0.821 105 L CB 0.402 42.433 42.059 -0.045 0.000 1.027 105 L HN 0.926 nan 8.230 nan 0.000 0.476 106 G N -0.657 108.100 108.800 -0.071 0.000 2.510 106 G HA2 0.430 4.321 3.960 -0.115 0.000 0.277 106 G HA3 0.430 4.321 3.960 -0.115 0.000 0.277 106 G C -1.764 173.123 174.900 -0.021 0.000 1.223 106 G CA -0.464 44.616 45.100 -0.033 0.000 0.887 106 G HN 0.033 nan 8.290 nan 0.000 0.485 107 E N -1.773 118.442 120.200 0.025 0.000 2.408 107 E HA 0.615 4.896 4.350 -0.115 0.000 0.275 107 E C -1.692 174.951 176.600 0.072 0.000 0.935 107 E CA -0.883 55.557 56.400 0.067 0.000 0.775 107 E CB 3.362 33.097 29.700 0.058 0.000 1.277 107 E HN 0.571 nan 8.360 nan 0.000 0.455 108 V N 0.915 120.893 119.914 0.107 0.000 2.808 108 V HA 0.471 4.522 4.120 -0.115 0.000 0.308 108 V C -1.408 174.731 176.094 0.075 0.000 1.099 108 V CA -0.254 62.061 62.300 0.024 0.000 0.920 108 V CB 2.322 34.082 31.823 -0.105 0.000 1.014 108 V HN 0.753 nan 8.190 nan 0.000 0.425 109 T N 4.977 119.543 114.554 0.021 0.000 2.753 109 T HA 0.610 4.891 4.350 -0.115 0.000 0.297 109 T C -0.463 174.236 174.700 -0.002 0.000 0.981 109 T CA -0.077 62.064 62.100 0.068 0.000 0.956 109 T CB 0.934 69.828 68.868 0.043 0.000 0.936 109 T HN 0.813 nan 8.240 nan 0.000 0.463 110 S N 2.739 118.479 115.700 0.066 0.000 2.536 110 S HA 0.377 4.778 4.470 -0.115 0.000 0.271 110 S C -0.976 173.715 174.600 0.151 0.000 1.134 110 S CA -0.706 57.470 58.200 -0.040 0.000 0.897 110 S CB 0.917 63.872 63.200 -0.408 0.000 1.094 110 S HN 0.773 nan 8.310 nan 0.000 0.473 111 D N 2.576 123.030 120.400 0.089 0.000 2.686 111 D HA -0.177 4.394 4.640 -0.115 0.000 0.235 111 D C 0.903 177.305 176.300 0.169 0.000 1.160 111 D CA 1.737 55.819 54.000 0.137 0.000 0.645 111 D CB -1.441 39.471 40.800 0.186 0.000 1.039 111 D HN 1.523 nan 8.370 nan 0.000 0.423 112 G N -0.948 107.927 108.800 0.124 0.000 2.143 112 G HA2 -0.231 3.660 3.960 -0.115 0.000 0.248 112 G HA3 -0.231 3.660 3.960 -0.115 0.000 0.248 112 G C 0.160 175.130 174.900 0.117 0.000 0.991 112 G CA 0.841 46.003 45.100 0.103 0.000 0.689 112 G HN 1.038 nan 8.290 nan 0.000 0.522 113 S N -2.185 113.620 115.700 0.175 0.000 2.567 113 S HA 0.625 5.026 4.470 -0.115 0.000 0.270 113 S C -0.528 174.202 174.600 0.218 0.000 1.152 113 S CA 0.309 58.591 58.200 0.137 0.000 0.835 113 S CB 1.863 65.088 63.200 0.043 0.000 1.115 113 S HN 1.680 nan 8.310 nan 0.000 0.459 114 V N 3.928 123.922 119.914 0.134 0.000 2.607 114 V HA 0.677 4.728 4.120 -0.115 0.000 0.289 114 V C -1.744 174.474 176.094 0.206 0.000 1.053 114 V CA 0.103 62.516 62.300 0.189 0.000 0.996 114 V CB 0.766 32.656 31.823 0.111 0.000 0.995 114 V HN 0.816 nan 8.190 nan 0.000 0.476 115 Y N 3.435 123.831 120.300 0.159 0.000 2.446 115 Y HA 0.526 5.008 4.550 -0.113 0.000 0.345 115 Y C 0.205 176.227 175.900 0.204 0.000 0.984 115 Y CA -1.059 57.186 58.100 0.242 0.000 1.058 115 Y CB 1.677 40.344 38.460 0.345 0.000 1.220 115 Y HN 0.599 nan 8.280 nan 0.000 0.455 116 D N 3.725 124.347 120.400 0.369 0.000 2.232 116 D HA 0.354 4.925 4.640 -0.115 0.000 0.242 116 D C -0.411 175.974 176.300 0.142 0.000 1.093 116 D CA -0.007 54.094 54.000 0.168 0.000 0.845 116 D CB 1.661 42.569 40.800 0.181 0.000 1.124 116 D HN 0.402 nan 8.370 nan 0.000 0.467 117 I N 2.838 123.369 120.570 -0.065 0.000 2.353 117 I HA 0.239 4.340 4.170 -0.115 0.000 0.293 117 I C -0.605 175.330 176.117 -0.303 0.000 0.992 117 I CA -0.526 60.809 61.300 0.057 0.000 1.268 117 I CB 0.512 38.625 38.000 0.187 0.000 1.387 117 I HN 0.211 nan 8.210 nan 0.000 0.478 118 Y N 4.676 125.087 120.300 0.185 0.000 2.581 118 Y HA 0.681 5.160 4.550 -0.117 0.000 0.345 118 Y C -0.226 175.762 175.900 0.146 0.000 1.036 118 Y CA -1.046 57.131 58.100 0.129 0.000 1.042 118 Y CB 1.739 40.249 38.460 0.082 0.000 1.289 118 Y HN 0.424 nan 8.280 nan 0.000 0.471 119 R N 0.651 121.326 120.500 0.292 0.000 2.673 119 R HA 0.765 5.036 4.340 -0.115 0.000 0.281 119 R C -1.705 174.733 176.300 0.229 0.000 0.991 119 R CA -0.360 55.889 56.100 0.250 0.000 0.896 119 R CB 2.354 32.719 30.300 0.108 0.000 1.201 119 R HN 0.853 nan 8.270 nan 0.000 0.457 120 T N 1.213 115.905 114.554 0.230 0.000 2.840 120 T HA 0.176 4.457 4.350 -0.115 0.000 0.317 120 T C -1.810 172.929 174.700 0.064 0.000 1.401 120 T CA -0.554 61.624 62.100 0.131 0.000 1.028 120 T CB 1.836 70.776 68.868 0.120 0.000 1.317 120 T HN 0.645 nan 8.240 nan 0.000 0.495 121 Q N 2.247 122.045 119.800 -0.003 0.000 2.257 121 Q HA 0.638 4.909 4.340 -0.115 0.000 0.255 121 Q C -0.834 175.060 176.000 -0.175 0.000 0.920 121 Q CA -0.797 54.955 55.803 -0.085 0.000 0.927 121 Q CB 0.918 29.623 28.738 -0.054 0.000 1.229 121 Q HN 0.417 nan 8.270 nan 0.000 0.433 122 R N 2.612 122.877 120.500 -0.393 0.000 2.229 122 R HA 0.415 4.686 4.340 -0.115 0.000 0.332 122 R C -1.575 174.474 176.300 -0.419 0.000 0.989 122 R CA -0.305 55.476 56.100 -0.531 0.000 0.842 122 R CB 1.403 30.966 30.300 -1.229 0.000 1.119 122 R HN 0.446 nan 8.270 nan 0.000 0.456 123 V N 5.742 125.533 119.914 -0.205 0.000 2.370 123 V HA 0.241 4.292 4.120 -0.115 0.000 0.283 123 V C 0.471 176.537 176.094 -0.045 0.000 1.023 123 V CA -0.881 61.356 62.300 -0.105 0.000 0.857 123 V CB 1.304 33.092 31.823 -0.059 0.000 0.985 123 V HN 1.017 nan 8.190 nan 0.000 0.443 124 N N 3.870 122.569 118.700 -0.002 0.000 2.705 124 N HA -0.168 4.503 4.740 -0.115 0.000 0.255 124 N C -0.198 175.354 175.510 0.070 0.000 1.008 124 N CA 0.513 53.590 53.050 0.045 0.000 0.742 124 N CB 0.050 38.555 38.487 0.031 0.000 0.906 124 N HN 0.763 nan 8.380 nan 0.000 0.541 125 Q N -0.394 119.476 119.800 0.117 0.000 2.359 125 Q HA 0.578 4.849 4.340 -0.115 0.000 0.275 125 Q C -2.350 173.803 176.000 0.255 0.000 1.082 125 Q CA -1.573 54.331 55.803 0.168 0.000 0.849 125 Q CB 1.011 29.836 28.738 0.146 0.000 1.377 125 Q HN 0.188 nan 8.270 nan 0.000 0.452 126 P HA 0.066 nan 4.420 nan 0.000 0.269 126 P C -0.566 176.780 177.300 0.077 0.000 1.215 126 P CA 0.316 63.467 63.100 0.085 0.000 0.780 126 P CB 0.734 32.444 31.700 0.017 0.000 0.898 127 S N 0.503 116.104 115.700 -0.166 0.000 2.703 127 S HA 0.299 4.700 4.470 -0.115 0.000 0.273 127 S C 0.931 175.062 174.600 -0.782 0.000 1.178 127 S CA -0.726 57.134 58.200 -0.567 0.000 0.838 127 S CB -0.021 62.794 63.200 -0.642 0.000 1.178 127 S HN 0.376 nan 8.310 nan 0.000 0.494 128 I N -0.428 119.333 120.570 -1.348 0.000 2.850 128 I HA 0.160 4.261 4.170 -0.115 0.000 0.266 128 I C 1.354 177.141 176.117 -0.550 0.000 1.257 128 I CA 1.196 61.923 61.300 -0.955 0.000 1.465 128 I CB -0.726 36.575 38.000 -1.165 0.000 1.091 128 I HN 0.653 nan 8.210 nan 0.000 0.467 129 I N -1.074 119.215 120.570 -0.468 0.000 3.707 129 I HA 0.736 4.837 4.170 -0.115 0.000 0.330 129 I C 0.553 176.561 176.117 -0.183 0.000 1.572 129 I CA -0.268 60.869 61.300 -0.272 0.000 1.104 129 I CB -0.045 37.823 38.000 -0.221 0.000 1.240 129 I HN 0.226 nan 8.210 nan 0.000 0.475 130 G N 1.856 110.545 108.800 -0.185 0.000 2.710 130 G HA2 -0.178 3.713 3.960 -0.115 0.000 0.668 130 G HA3 -0.178 3.713 3.960 -0.115 0.000 0.668 130 G C -0.097 174.776 174.900 -0.045 0.000 1.320 130 G CA -0.457 44.586 45.100 -0.095 0.000 0.860 130 G HN 0.661 nan 8.290 nan 0.000 0.538 131 T N -1.219 113.340 114.554 0.008 0.000 2.871 131 T HA 0.651 4.932 4.350 -0.115 0.000 0.296 131 T C 0.573 175.322 174.700 0.083 0.000 0.998 131 T CA 1.390 63.527 62.100 0.063 0.000 1.162 131 T CB 1.039 69.942 68.868 0.058 0.000 0.947 131 T HN 2.442 nan 8.240 nan 0.000 0.536 132 A N 2.817 125.740 122.820 0.171 0.000 2.581 132 A HA 0.727 4.978 4.320 -0.115 0.000 0.290 132 A C -0.251 177.508 177.584 0.291 0.000 1.119 132 A CA -1.109 51.049 52.037 0.203 0.000 0.670 132 A CB 1.208 20.319 19.000 0.184 0.000 1.280 132 A HN 0.754 nan 8.150 nan 0.000 0.425 133 T N 1.524 116.207 114.554 0.215 0.000 2.771 133 T HA 0.699 4.980 4.350 -0.115 0.000 0.281 133 T C -0.851 173.964 174.700 0.192 0.000 0.982 133 T CA 0.184 62.334 62.100 0.083 0.000 0.978 133 T CB -0.173 68.711 68.868 0.026 0.000 0.930 133 T HN 1.014 nan 8.240 nan 0.000 0.447 137 Y N 0.465 120.552 120.300 -0.354 0.000 2.377 137 Y HA 0.606 5.092 4.550 -0.107 0.000 0.339 137 Y C -0.573 175.007 175.900 -0.533 0.000 1.011 137 Y CA -0.906 56.855 58.100 -0.564 0.000 1.093 137 Y CB 1.504 39.268 38.460 -1.160 0.000 1.201 137 Y HN 0.530 nan 8.280 nan 0.000 0.455 138 W N 0.614 121.904 121.300 -0.016 0.000 2.844 138 W HA 0.589 5.190 4.660 -0.098 0.000 0.340 138 W C -0.880 175.918 176.519 0.466 0.000 1.093 138 W CA -0.667 56.836 57.345 0.263 0.000 1.212 138 W CB 2.162 31.759 29.460 0.228 0.000 1.422 138 W HN 0.173 nan 8.180 nan 0.000 0.515 139 S N 1.530 117.756 115.700 0.876 0.000 2.775 139 S HA 0.524 4.925 4.470 -0.115 0.000 0.277 139 S C -1.381 173.703 174.600 0.807 0.000 1.156 139 S CA -0.593 58.121 58.200 0.857 0.000 1.081 139 S CB 0.883 64.554 63.200 0.785 0.000 1.054 139 S HN 0.191 nan 8.310 nan 0.000 0.482 140 V N 4.448 124.802 119.914 0.734 0.000 2.370 140 V HA 0.470 4.521 4.120 -0.115 0.000 0.283 140 V C 0.517 176.800 176.094 0.314 0.000 1.023 140 V CA -0.854 61.766 62.300 0.534 0.000 0.857 140 V CB 1.328 33.398 31.823 0.412 0.000 0.985 140 V HN 0.731 nan 8.190 nan 0.000 0.443 141 R N 3.645 124.138 120.500 -0.010 0.000 2.442 141 R HA 0.222 4.493 4.340 -0.115 0.000 0.291 141 R C 1.229 177.508 176.300 -0.035 0.000 1.069 141 R CA -0.119 55.614 56.100 -0.611 0.000 1.022 141 R CB 0.506 30.464 30.300 -0.570 0.000 0.976 141 R HN 0.658 nan 8.270 nan 0.000 0.443 142 R N 1.974 122.426 120.500 -0.079 0.000 2.062 142 R HA -0.019 4.252 4.340 -0.115 0.000 0.229 142 R C 0.033 176.312 176.300 -0.034 0.000 1.128 142 R CA 0.904 57.023 56.100 0.032 0.000 0.960 142 R CB -0.014 30.293 30.300 0.012 0.000 0.855 142 R HN 0.585 nan 8.270 nan 0.000 0.432 143 N N 2.031 120.709 118.700 -0.036 0.000 2.521 143 N HA 0.052 4.723 4.740 -0.115 0.000 0.236 143 N C -0.916 174.642 175.510 0.079 0.000 1.067 143 N CA 0.133 53.160 53.050 -0.037 0.000 0.939 143 N CB 0.324 38.803 38.487 -0.013 0.000 1.201 143 N HN 0.291 nan 8.380 nan 0.000 0.511 144 H N 1.937 120.976 119.070 -0.052 0.000 2.928 144 H HA 0.120 4.608 4.556 -0.114 0.000 0.338 144 H C 0.667 176.016 175.328 0.035 0.000 1.047 144 H CA -0.106 55.924 56.048 -0.030 0.000 1.435 144 H CB 0.792 30.486 29.762 -0.113 0.000 1.428 144 H HN 0.494 nan 8.280 nan 0.000 0.590 145 R N 0.712 121.344 120.500 0.220 0.000 2.739 145 R HA 0.391 4.662 4.340 -0.115 0.000 0.271 145 R C -0.977 175.485 176.300 0.269 0.000 1.010 145 R CA -0.953 55.267 56.100 0.199 0.000 0.897 145 R CB 1.215 31.614 30.300 0.165 0.000 1.236 145 R HN 0.338 nan 8.270 nan 0.000 0.466 146 S N 0.136 115.982 115.700 0.243 0.000 2.593 146 S HA 0.297 4.698 4.470 -0.115 0.000 0.236 146 S C -0.679 174.082 174.600 0.269 0.000 0.991 146 S CA -0.253 58.141 58.200 0.323 0.000 0.963 146 S CB 0.396 63.756 63.200 0.267 0.000 0.865 146 S HN 0.555 nan 8.310 nan 0.000 0.488 147 S N -0.071 115.603 115.700 -0.043 0.000 2.537 147 S HA 0.818 5.219 4.470 -0.115 0.000 0.271 147 S C -0.078 174.055 174.600 -0.779 0.000 1.148 147 S CA -0.414 57.446 58.200 -0.567 0.000 0.868 147 S CB 1.987 65.049 63.200 -0.229 0.000 1.115 147 S HN 0.561 nan 8.310 nan 0.000 0.461 148 G N 0.984 109.137 108.800 -1.079 0.000 2.350 148 G HA2 0.426 4.317 3.960 -0.115 0.000 0.276 148 G HA3 0.426 4.317 3.960 -0.115 0.000 0.276 148 G C -1.505 173.188 174.900 -0.345 0.000 1.313 148 G CA -0.033 44.751 45.100 -0.526 0.000 0.903 148 G HN 0.975 nan 8.290 nan 0.000 0.490 149 S N -1.359 114.334 115.700 -0.011 0.000 2.521 149 S HA 0.697 5.098 4.470 -0.115 0.000 0.295 149 S C -0.943 173.790 174.600 0.221 0.000 1.098 149 S CA -0.459 57.819 58.200 0.129 0.000 0.999 149 S CB 1.685 64.927 63.200 0.070 0.000 1.034 149 S HN 1.296 nan 8.310 nan 0.000 0.483 150 V N 5.471 125.534 119.914 0.248 0.000 2.376 150 V HA 0.434 4.485 4.120 -0.115 0.000 0.287 150 V C -0.087 176.043 176.094 0.061 0.000 1.015 150 V CA -1.021 61.388 62.300 0.181 0.000 0.834 150 V CB 1.444 33.376 31.823 0.182 0.000 1.001 150 V HN 0.876 nan 8.190 nan 0.000 0.428 151 N N 3.482 122.188 118.700 0.010 0.000 2.482 151 N HA 0.035 4.706 4.740 -0.115 0.000 0.242 151 N C 1.514 176.925 175.510 -0.164 0.000 1.100 151 N CA 0.499 53.505 53.050 -0.072 0.000 0.946 151 N CB 1.555 39.989 38.487 -0.089 0.000 1.227 151 N HN 0.843 nan 8.380 nan 0.000 0.508 152 T N 0.667 115.075 114.554 -0.243 0.000 2.803 152 T HA -0.174 4.107 4.350 -0.115 0.000 0.269 152 T C 1.776 175.955 174.700 -0.868 0.000 1.052 152 T CA 1.220 62.952 62.100 -0.612 0.000 1.136 152 T CB -0.195 68.332 68.868 -0.569 0.000 0.864 152 T HN 0.352 nan 8.240 nan 0.000 0.467 153 A N 2.595 125.176 122.820 -0.398 0.000 1.978 153 A HA -0.155 4.096 4.320 -0.115 0.000 0.220 153 A C 2.378 179.768 177.584 -0.323 0.000 1.170 153 A CA 1.723 53.617 52.037 -0.237 0.000 0.636 153 A CB -0.814 18.123 19.000 -0.105 0.000 0.810 153 A HN 0.546 nan 8.150 nan 0.000 0.448 154 N N -0.288 118.183 118.700 -0.382 0.000 2.120 154 N HA -0.150 4.521 4.740 -0.115 0.000 0.188 154 N C 1.485 176.611 175.510 -0.641 0.000 1.024 154 N CA 1.924 54.704 53.050 -0.450 0.000 0.852 154 N CB -0.662 37.527 38.487 -0.496 0.000 1.003 154 N HN 0.760 nan 8.380 nan 0.000 0.424 155 H N -0.712 117.902 119.070 -0.760 0.000 2.395 155 H HA 0.068 4.555 4.556 -0.115 0.000 0.299 155 H C 1.479 176.011 175.328 -1.327 0.000 1.070 155 H CA 1.028 56.419 56.048 -1.096 0.000 1.356 155 H CB -0.184 28.808 29.762 -1.284 0.000 1.401 155 H HN 0.140 nan 8.280 nan 0.000 0.524 156 F N 0.600 120.075 119.950 -0.793 0.000 2.146 156 F HA -0.094 4.377 4.527 -0.094 0.000 0.298 156 F C 2.003 177.646 175.800 -0.261 0.000 1.096 156 F CA 0.991 58.676 58.000 -0.525 0.000 1.275 156 F CB -0.979 37.828 39.000 -0.321 0.000 1.008 156 F HN 0.186 nan 8.300 nan 0.000 0.480 157 N N -0.027 118.623 118.700 -0.084 0.000 2.188 157 N HA -0.113 4.558 4.740 -0.115 0.000 0.184 157 N C 2.035 177.509 175.510 -0.061 0.000 1.018 157 N CA 0.898 53.914 53.050 -0.056 0.000 0.858 157 N CB -0.239 38.195 38.487 -0.088 0.000 0.989 157 N HN 0.221 nan 8.380 nan 0.000 0.426 158 A N 1.014 123.742 122.820 -0.152 0.000 1.877 158 A HA -0.157 4.094 4.320 -0.115 0.000 0.216 158 A C 1.553 179.196 177.584 0.099 0.000 1.186 158 A CA 1.142 53.135 52.037 -0.074 0.000 0.620 158 A CB -0.869 18.038 19.000 -0.156 0.000 0.822 158 A HN 0.398 nan 8.150 nan 0.000 0.443 159 W N -0.360 120.928 121.300 -0.021 0.000 2.338 159 W HA -0.084 4.499 4.660 -0.130 0.000 0.304 159 W C 2.842 179.296 176.519 -0.108 0.000 1.212 159 W CA 0.782 58.075 57.345 -0.086 0.000 1.264 159 W CB -1.418 27.992 29.460 -0.083 0.000 1.142 159 W HN 0.453 nan 8.180 nan 0.000 0.512 160 A N 0.042 122.966 122.820 0.173 0.000 1.908 160 A HA -0.269 3.982 4.320 -0.115 0.000 0.218 160 A C 1.980 179.590 177.584 0.044 0.000 1.181 160 A CA 2.236 54.323 52.037 0.083 0.000 0.627 160 A CB -0.986 18.053 19.000 0.065 0.000 0.818 160 A HN 0.279 nan 8.150 nan 0.000 0.445 161 Q N -0.682 119.140 119.800 0.038 0.000 2.234 161 Q HA -0.144 4.127 4.340 -0.115 0.000 0.206 161 Q C 1.701 177.712 176.000 0.018 0.000 0.980 161 Q CA 1.532 57.346 55.803 0.019 0.000 0.869 161 Q CB -0.185 28.559 28.738 0.009 0.000 0.912 161 Q HN 0.578 nan 8.270 nan 0.000 0.436 162 Q N -1.291 118.526 119.800 0.027 0.000 2.365 162 Q HA 0.185 4.456 4.340 -0.115 0.000 0.203 162 Q C 0.649 176.638 176.000 -0.018 0.000 0.929 162 Q CA 0.698 56.505 55.803 0.006 0.000 0.948 162 Q CB 0.481 29.226 28.738 0.011 0.000 1.043 162 Q HN 0.556 nan 8.270 nan 0.000 0.505 163 G N 0.578 109.372 108.800 -0.009 0.000 2.157 163 G HA2 -0.257 3.634 3.960 -0.115 0.000 0.248 163 G HA3 -0.257 3.634 3.960 -0.115 0.000 0.248 163 G C 0.052 174.933 174.900 -0.031 0.000 0.979 163 G CA -0.050 45.044 45.100 -0.011 0.000 0.650 163 G HN 0.319 nan 8.290 nan 0.000 0.529 164 L N 1.614 122.778 121.223 -0.097 0.000 2.281 164 L HA 0.563 4.834 4.340 -0.115 0.000 0.285 164 L C 0.766 177.633 176.870 -0.005 0.000 1.074 164 L CA -0.119 54.577 54.840 -0.241 0.000 0.817 164 L CB 1.561 43.111 42.059 -0.848 0.000 1.168 164 L HN 0.197 nan 8.230 nan 0.000 0.434 165 T N 4.773 119.418 114.554 0.152 0.000 2.824 165 T HA 0.588 4.869 4.350 -0.115 0.000 0.280 165 T C -0.466 174.386 174.700 0.253 0.000 0.995 165 T CA -0.452 61.749 62.100 0.169 0.000 1.009 165 T CB 0.711 69.640 68.868 0.102 0.000 0.955 165 T HN 0.348 nan 8.240 nan 0.000 0.452 166 L N 4.022 125.329 121.223 0.141 0.000 2.317 166 L HA 0.658 4.929 4.340 -0.115 0.000 0.281 166 L C 1.180 178.034 176.870 -0.027 0.000 1.024 166 L CA -0.834 54.030 54.840 0.041 0.000 0.810 166 L CB 1.656 43.647 42.059 -0.114 0.000 1.240 166 L HN 0.881 nan 8.230 nan 0.000 0.427 167 G N 1.197 109.973 108.800 -0.039 0.000 2.714 167 G HA2 0.231 4.122 3.960 -0.115 0.000 0.197 167 G HA3 0.231 4.122 3.960 -0.115 0.000 0.197 167 G C -0.389 174.469 174.900 -0.069 0.000 1.449 167 G CA -0.288 44.788 45.100 -0.041 0.000 1.065 167 G HN 0.459 nan 8.290 nan 0.000 0.575 168 T N 2.543 117.061 114.554 -0.059 0.000 2.814 168 T HA 0.287 4.568 4.350 -0.115 0.000 0.297 168 T C 0.618 175.277 174.700 -0.069 0.000 0.956 168 T CA -0.240 61.820 62.100 -0.067 0.000 1.123 168 T CB 0.604 69.437 68.868 -0.058 0.000 0.902 168 T HN 0.117 nan 8.240 nan 0.000 0.528 169 M N 3.407 122.959 119.600 -0.080 0.000 2.248 169 M HA 0.182 4.593 4.480 -0.115 0.000 0.345 169 M C 0.422 176.688 176.300 -0.056 0.000 1.243 169 M CA -0.122 55.143 55.300 -0.058 0.000 1.090 169 M CB -0.292 32.270 32.600 -0.063 0.000 1.683 169 M HN 0.641 nan 8.290 nan 0.000 0.450 173 I N -0.703 120.026 120.570 0.264 0.000 3.191 173 I HA 0.758 4.859 4.170 -0.115 0.000 0.313 173 I C -1.178 175.087 176.117 0.246 0.000 1.193 173 I CA -1.239 60.232 61.300 0.286 0.000 0.968 173 I CB 2.252 40.386 38.000 0.223 0.000 1.262 173 I HN 0.255 nan 8.210 nan 0.000 0.456 174 V N 2.807 122.856 119.914 0.224 0.000 2.364 174 V HA 0.776 4.827 4.120 -0.115 0.000 0.272 174 V C 0.436 176.651 176.094 0.201 0.000 1.036 174 V CA -0.064 62.345 62.300 0.183 0.000 0.880 174 V CB 0.697 32.639 31.823 0.197 0.000 0.991 174 V HN 0.904 nan 8.190 nan 0.000 0.460 175 A N 4.833 127.751 122.820 0.164 0.000 2.423 175 A HA 0.916 5.167 4.320 -0.115 0.000 0.304 175 A C -1.010 176.666 177.584 0.153 0.000 1.104 175 A CA -0.627 51.498 52.037 0.147 0.000 0.757 175 A CB 2.067 21.135 19.000 0.114 0.000 1.313 175 A HN 0.556 nan 8.150 nan 0.000 0.423 176 V N 1.956 122.003 119.914 0.221 0.000 2.417 176 V HA 0.474 4.525 4.120 -0.115 0.000 0.291 176 V C -0.099 175.967 176.094 -0.047 0.000 1.024 176 V CA -0.470 61.935 62.300 0.174 0.000 0.861 176 V CB 1.404 33.474 31.823 0.412 0.000 0.985 176 V HN 0.926 nan 8.190 nan 0.000 0.436 177 E N 2.885 122.943 120.200 -0.237 0.000 2.244 177 E HA 0.773 5.054 4.350 -0.115 0.000 0.266 177 E C -0.433 175.651 176.600 -0.861 0.000 0.914 177 E CA -0.344 55.699 56.400 -0.594 0.000 0.794 177 E CB 2.542 32.049 29.700 -0.322 0.000 1.210 177 E HN 0.770 nan 8.360 nan 0.000 0.414 181 S N -1.218 114.691 115.700 0.349 0.000 2.800 181 S HA 0.921 5.322 4.470 -0.115 0.000 0.293 181 S C -0.799 174.040 174.600 0.398 0.000 1.209 181 S CA -0.741 57.674 58.200 0.360 0.000 0.884 181 S CB 2.548 65.994 63.200 0.409 0.000 1.244 181 S HN 0.015 nan 8.310 nan 0.000 0.540 182 S N -1.348 114.404 115.700 0.086 0.000 2.661 182 S HA 1.034 5.435 4.470 -0.115 0.000 0.285 182 S C -0.015 173.990 174.600 -0.992 0.000 1.138 182 S CA -0.123 57.812 58.200 -0.443 0.000 0.855 182 S CB 1.367 64.427 63.200 -0.234 0.000 1.136 182 S HN 1.880 nan 8.310 nan 0.000 0.484 183 G N 0.658 108.572 108.800 -1.476 0.000 2.352 183 G HA2 0.465 4.356 3.960 -0.115 0.000 0.283 183 G HA3 0.465 4.356 3.960 -0.115 0.000 0.283 183 G C -1.376 172.725 174.900 -1.332 0.000 1.308 183 G CA -0.006 44.269 45.100 -1.375 0.000 0.892 183 G HN 1.546 nan 8.290 nan 0.000 0.504 184 S N -1.538 113.715 115.700 -0.745 0.000 2.565 184 S HA 1.028 5.429 4.470 -0.115 0.000 0.269 184 S C -0.541 174.159 174.600 0.167 0.000 1.153 184 S CA 0.406 58.528 58.200 -0.131 0.000 0.835 184 S CB 1.447 64.579 63.200 -0.113 0.000 1.122 184 S HN 2.688 nan 8.310 nan 0.000 0.462 185 A N 0.419 123.418 122.820 0.297 0.000 2.612 185 A HA 0.902 5.153 4.320 -0.115 0.000 0.293 185 A C -0.875 176.760 177.584 0.085 0.000 1.075 185 A CA -0.488 51.714 52.037 0.275 0.000 0.680 185 A CB 1.445 20.752 19.000 0.512 0.000 1.279 185 A HN 1.631 nan 8.150 nan 0.000 0.411 186 S N 0.976 116.664 115.700 -0.019 0.000 2.677 186 S HA 0.683 5.083 4.470 -0.115 0.000 0.283 186 S C -1.370 173.073 174.600 -0.263 0.000 1.159 186 S CA -0.488 57.605 58.200 -0.177 0.000 1.001 186 S CB 0.315 63.452 63.200 -0.105 0.000 1.032 186 S HN 0.621 nan 8.310 nan 0.000 0.487 187 I N 3.654 123.863 120.570 -0.602 0.000 2.582 187 I HA 0.425 4.526 4.170 -0.115 0.000 0.292 187 I C -0.216 175.648 176.117 -0.422 0.000 1.066 187 I CA -0.482 60.504 61.300 -0.522 0.000 1.053 187 I CB 1.913 39.493 38.000 -0.700 0.000 1.241 187 I HN 0.503 nan 8.210 nan 0.000 0.421 188 T N 5.081 119.553 114.554 -0.137 0.000 2.791 188 T HA 0.595 4.876 4.350 -0.115 0.000 0.288 188 T C -0.029 174.687 174.700 0.027 0.000 0.999 188 T CA -0.405 61.651 62.100 -0.074 0.000 0.952 188 T CB 1.805 70.640 68.868 -0.054 0.000 0.938 188 T HN 0.234 nan 8.240 nan 0.000 0.444 189 V N 3.222 123.128 119.914 -0.014 0.000 2.713 189 V HA 0.893 4.944 4.120 -0.115 0.000 0.307 189 V C 0.271 176.358 176.094 -0.013 0.000 1.052 189 V CA -0.621 61.715 62.300 0.062 0.000 0.967 189 V CB 1.789 33.627 31.823 0.025 0.000 1.019 189 V HN 1.087 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.866 115.700 0.276 0.000 2.498 190 S HA 0.000 4.401 4.470 -0.115 0.000 0.327 190 S CA 0.000 58.453 58.200 0.421 0.000 1.107 190 S CB 0.000 63.361 63.200 0.269 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517