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 1f6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPQKPKVSLN PPWNRIFKGE NVTLTcNGNN FFEVSSTKWF HNGSLSEETN DATA SEQUENCE SSLNIVNAKF EDSGEYKcQH QQVAESEPVY LEVFSDWLLL QASAEVVMEG DATA SEQUENCE QPLFLRcHGW RNWDVYKVIY YKDGEALKYW YENHAISITN AAAEDSGTYY DATA SEQUENCE cTGKVWQLDY ESEPLNITVI KAP 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.011 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 P HA 0.382 nan 4.420 nan 0.000 0.297 2 P C -0.487 176.823 177.300 0.016 0.000 1.303 2 P CA -0.369 62.739 63.100 0.014 0.000 0.753 2 P CB 0.755 32.465 31.700 0.017 0.000 1.281 3 Q N 0.091 119.903 119.800 0.019 0.000 2.296 3 Q HA 0.169 4.509 4.340 0.000 0.000 0.262 3 Q C 0.035 176.051 176.000 0.027 0.000 0.981 3 Q CA 0.009 55.825 55.803 0.021 0.000 0.905 3 Q CB 0.890 29.641 28.738 0.021 0.000 1.186 3 Q HN 0.233 nan 8.270 nan 0.000 0.399 4 K N 3.143 123.556 120.400 0.021 0.000 2.102 4 K HA 0.362 4.682 4.320 0.000 0.000 0.244 4 K C -2.173 174.438 176.600 0.018 0.000 1.021 4 K CA -1.559 54.738 56.287 0.017 0.000 0.913 4 K CB 0.193 32.697 32.500 0.007 0.000 1.062 4 K HN 0.415 nan 8.250 nan 0.000 0.485 5 P HA 0.195 nan 4.420 nan 0.000 0.290 5 P C -1.229 176.043 177.300 -0.047 0.000 1.276 5 P CA -0.477 62.606 63.100 -0.028 0.000 0.808 5 P CB 1.377 32.977 31.700 -0.167 0.000 0.966 6 K N 2.266 122.656 120.400 -0.017 0.000 2.123 6 K HA 0.501 4.821 4.320 0.000 0.000 0.248 6 K C -1.010 175.588 176.600 -0.004 0.000 0.969 6 K CA -0.802 55.480 56.287 -0.009 0.000 0.882 6 K CB 1.073 33.577 32.500 0.007 0.000 1.080 6 K HN 0.280 nan 8.250 nan 0.000 0.441 7 V N 1.229 121.152 119.914 0.016 0.000 2.540 7 V HA 0.623 4.743 4.120 0.000 0.000 0.302 7 V C -0.632 175.482 176.094 0.033 0.000 1.035 7 V CA -0.963 61.373 62.300 0.061 0.000 0.873 7 V CB 1.154 33.039 31.823 0.103 0.000 0.992 7 V HN 0.833 nan 8.190 nan 0.000 0.428 8 S N 4.488 120.206 115.700 0.030 0.000 2.532 8 S HA 0.881 5.351 4.470 0.000 0.000 0.301 8 S C -0.925 173.636 174.600 -0.065 0.000 1.083 8 S CA -0.787 57.398 58.200 -0.024 0.000 1.025 8 S CB 1.767 64.950 63.200 -0.028 0.000 1.056 8 S HN 0.617 nan 8.310 nan 0.000 0.494 9 L N 2.427 123.580 121.223 -0.117 0.000 2.334 9 L HA 0.609 4.949 4.340 0.000 0.000 0.276 9 L C -0.062 176.673 176.870 -0.225 0.000 1.014 9 L CA -0.492 54.246 54.840 -0.170 0.000 0.815 9 L CB 1.697 43.652 42.059 -0.174 0.000 1.268 9 L HN 0.835 nan 8.230 nan 0.000 0.428 10 N N 3.002 121.566 118.700 -0.227 0.000 2.571 10 N HA 0.374 5.114 4.740 0.000 0.000 0.286 10 N C -2.886 172.487 175.510 -0.229 0.000 1.138 10 N CA -1.155 51.744 53.050 -0.251 0.000 0.859 10 N CB 2.679 41.051 38.487 -0.192 0.000 1.414 10 N HN 0.234 nan 8.380 nan 0.000 0.529 11 P HA 0.270 nan 4.420 nan 0.000 0.275 11 P C -1.946 174.940 177.300 -0.689 0.000 1.228 11 P CA -0.888 61.916 63.100 -0.494 0.000 0.786 11 P CB 0.682 32.140 31.700 -0.403 0.000 0.927 12 P HA -0.233 nan 4.420 nan 0.000 0.226 12 P C -0.453 176.568 177.300 -0.464 0.000 1.154 12 P CA 1.325 63.947 63.100 -0.797 0.000 0.918 12 P CB -0.448 30.541 31.700 -1.184 0.000 0.790 13 W N 0.943 122.179 121.300 -0.107 0.000 2.549 13 W HA -0.040 4.620 4.660 0.000 0.000 0.343 13 W C 1.015 177.483 176.519 -0.085 0.000 1.278 13 W CA -0.539 56.741 57.345 -0.107 0.000 1.277 13 W CB -1.206 28.154 29.460 -0.167 0.000 1.249 13 W HN 0.147 nan 8.180 nan 0.000 0.572 14 N N 2.120 120.923 118.700 0.172 0.000 2.270 14 N HA 0.025 4.765 4.740 0.000 0.000 0.198 14 N C -0.365 175.237 175.510 0.154 0.000 1.117 14 N CA -0.452 52.666 53.050 0.112 0.000 0.845 14 N CB 0.201 38.755 38.487 0.112 0.000 0.980 14 N HN 0.505 nan 8.380 nan 0.000 0.486 15 R N 0.799 121.388 120.500 0.148 0.000 2.502 15 R HA 0.622 4.962 4.340 0.000 0.000 0.300 15 R C -0.958 175.348 176.300 0.010 0.000 0.984 15 R CA -0.886 55.306 56.100 0.153 0.000 0.882 15 R CB 1.117 31.459 30.300 0.070 0.000 1.180 15 R HN 0.220 nan 8.270 nan 0.000 0.444 16 I N -1.554 119.058 120.570 0.070 0.000 2.994 16 I HA 0.525 4.695 4.170 0.000 0.000 0.306 16 I C -0.798 175.348 176.117 0.048 0.000 1.195 16 I CA -1.566 59.697 61.300 -0.061 0.000 1.001 16 I CB 1.965 39.954 38.000 -0.018 0.000 1.244 16 I HN 0.414 nan 8.210 nan 0.000 0.437 17 F N 2.354 122.347 119.950 0.071 0.000 2.506 17 F HA 0.191 4.718 4.527 0.000 0.000 0.351 17 F C 1.136 176.890 175.800 -0.077 0.000 1.136 17 F CA -0.547 57.483 58.000 0.049 0.000 1.298 17 F CB 0.827 39.748 39.000 -0.132 0.000 1.145 17 F HN 0.554 nan 8.300 nan 0.000 0.593 18 K N 1.839 122.315 120.400 0.126 0.000 2.436 18 K HA 0.326 4.646 4.320 0.000 0.000 0.275 18 K C 0.812 177.358 176.600 -0.089 0.000 0.999 18 K CA 0.468 56.685 56.287 -0.116 0.000 0.980 18 K CB 0.636 32.937 32.500 -0.331 0.000 0.919 18 K HN 0.892 nan 8.250 nan 0.000 0.484 19 G N 1.316 110.061 108.800 -0.093 0.000 2.175 19 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 19 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 19 G C -0.268 174.570 174.900 -0.102 0.000 0.982 19 G CA 0.266 45.309 45.100 -0.095 0.000 0.641 19 G HN 0.718 nan 8.290 nan 0.000 0.527 20 E N 0.283 120.433 120.200 -0.084 0.000 2.312 20 E HA 0.459 4.809 4.350 0.000 0.000 0.259 20 E C -0.255 176.302 176.600 -0.071 0.000 1.122 20 E CA -0.746 55.612 56.400 -0.071 0.000 0.922 20 E CB 0.495 30.173 29.700 -0.037 0.000 1.109 20 E HN 0.229 nan 8.360 nan 0.000 0.442 21 N N 0.337 118.993 118.700 -0.073 0.000 2.370 21 N HA 0.507 5.247 4.740 0.000 0.000 0.303 21 N C -1.249 174.202 175.510 -0.098 0.000 1.103 21 N CA -0.432 52.567 53.050 -0.086 0.000 0.848 21 N CB 2.173 40.610 38.487 -0.083 0.000 1.235 21 N HN 0.181 nan 8.380 nan 0.000 0.496 22 V N 0.098 119.934 119.914 -0.129 0.000 3.204 22 V HA 0.583 4.703 4.120 0.000 0.000 0.298 22 V C -1.260 174.712 176.094 -0.203 0.000 1.328 22 V CA -0.323 61.882 62.300 -0.159 0.000 1.035 22 V CB 2.476 34.201 31.823 -0.164 0.000 1.095 22 V HN 0.680 nan 8.190 nan 0.000 0.442 23 T N 5.276 119.699 114.554 -0.217 0.000 2.881 23 T HA 0.623 4.973 4.350 0.000 0.000 0.290 23 T C -1.132 173.411 174.700 -0.263 0.000 1.000 23 T CA -0.345 61.609 62.100 -0.243 0.000 0.978 23 T CB 1.080 69.836 68.868 -0.186 0.000 0.997 23 T HN 0.582 nan 8.240 nan 0.000 0.443 24 L N 3.439 124.445 121.223 -0.361 0.000 2.307 24 L HA 0.650 4.990 4.340 0.000 0.000 0.284 24 L C 0.089 176.869 176.870 -0.151 0.000 1.023 24 L CA -0.797 53.857 54.840 -0.311 0.000 0.810 24 L CB 1.735 43.478 42.059 -0.527 0.000 1.231 24 L HN 0.580 nan 8.230 nan 0.000 0.423 25 T N 0.623 115.243 114.554 0.111 0.000 2.876 25 T HA 0.284 4.634 4.350 0.000 0.000 0.289 25 T C -0.841 174.055 174.700 0.328 0.000 1.014 25 T CA -0.400 61.845 62.100 0.242 0.000 0.986 25 T CB 2.097 71.015 68.868 0.083 0.000 1.021 25 T HN 0.575 nan 8.240 nan 0.000 0.458 26 c N 3.936 122.702 118.600 0.275 0.000 2.281 26 c HA 0.570 5.140 4.570 0.000 0.000 0.325 26 c C 0.687 174.830 174.090 0.088 0.000 1.282 26 c CA -0.539 55.810 56.329 0.033 0.000 1.640 26 c CB -0.822 41.502 42.510 -0.310 0.000 2.288 26 c HN 1.010 nan 8.230 nan 0.000 0.507 27 N N 2.572 121.317 118.700 0.076 0.000 1.730 27 N HA -0.160 4.580 4.740 0.000 0.000 0.359 27 N C 0.968 176.548 175.510 0.115 0.000 1.156 27 N CA 1.460 54.572 53.050 0.103 0.000 0.819 27 N CB 0.364 38.922 38.487 0.119 0.000 0.988 27 N HN 0.960 nan 8.380 nan 0.000 0.517 28 G N 0.895 109.751 108.800 0.093 0.000 3.284 28 G HA2 -0.035 3.925 3.960 0.000 0.000 0.236 28 G HA3 -0.035 3.925 3.960 0.000 0.000 0.236 28 G C 0.767 175.728 174.900 0.102 0.000 1.158 28 G CA -0.152 45.021 45.100 0.121 0.000 0.774 28 G HN 0.634 nan 8.290 nan 0.000 0.545 29 N N 0.992 119.738 118.700 0.076 0.000 2.346 29 N HA 0.061 4.801 4.740 0.000 0.000 0.225 29 N C 0.151 175.676 175.510 0.024 0.000 1.144 29 N CA -0.228 52.853 53.050 0.052 0.000 0.837 29 N CB 0.014 38.532 38.487 0.051 0.000 1.069 29 N HN 0.294 nan 8.380 nan 0.000 0.487 30 N N -0.733 117.983 118.700 0.026 0.000 2.725 30 N HA 0.029 4.769 4.740 0.000 0.000 0.225 30 N C -0.356 175.175 175.510 0.035 0.000 1.465 30 N CA -0.356 52.659 53.050 -0.060 0.000 0.830 30 N CB -0.780 37.484 38.487 -0.371 0.000 1.460 30 N HN -0.096 nan 8.380 nan 0.000 0.538 31 F N 1.022 120.934 119.950 -0.065 0.000 2.014 31 F HA 0.107 4.634 4.527 0.000 0.000 0.295 31 F C 1.035 176.715 175.800 -0.200 0.000 1.145 31 F CA 1.631 59.523 58.000 -0.180 0.000 1.178 31 F CB -0.154 38.633 39.000 -0.356 0.000 0.972 31 F HN 0.263 nan 8.300 nan 0.000 0.476 32 F N 0.684 120.595 119.950 -0.065 0.000 2.722 32 F HA 0.044 4.571 4.527 0.000 0.000 0.298 32 F C 0.569 176.271 175.800 -0.163 0.000 1.175 32 F CA 0.853 58.748 58.000 -0.175 0.000 1.462 32 F CB -1.166 37.816 39.000 -0.030 0.000 1.111 32 F HN 0.047 nan 8.300 nan 0.000 0.592 33 E N -0.256 119.952 120.200 0.014 0.000 4.220 33 E HA -0.134 4.216 4.350 0.000 0.000 0.160 33 E C 0.637 177.238 176.600 0.001 0.000 1.630 33 E CA 0.342 56.723 56.400 -0.032 0.000 0.960 33 E CB -0.937 28.727 29.700 -0.059 0.000 1.061 33 E HN 0.320 nan 8.360 nan 0.000 0.360 34 V N -0.538 119.366 119.914 -0.017 0.000 3.471 34 V HA 0.187 4.307 4.120 0.000 0.000 0.258 34 V C 0.657 176.723 176.094 -0.046 0.000 1.192 34 V CA 1.187 63.474 62.300 -0.022 0.000 1.116 34 V CB 0.887 32.699 31.823 -0.019 0.000 0.792 34 V HN 0.479 nan 8.190 nan 0.000 0.459 35 S N 0.680 116.334 115.700 -0.078 0.000 2.541 35 S HA 0.658 5.128 4.470 0.000 0.000 0.280 35 S C -0.161 174.425 174.600 -0.024 0.000 1.112 35 S CA 0.155 58.322 58.200 -0.054 0.000 0.925 35 S CB 1.807 64.968 63.200 -0.066 0.000 1.067 35 S HN 0.975 nan 8.310 nan 0.000 0.479 36 S N 2.302 118.000 115.700 -0.003 0.000 2.576 36 S HA 0.450 4.920 4.470 0.000 0.000 0.272 36 S C 0.141 174.746 174.600 0.008 0.000 1.352 36 S CA -0.305 57.898 58.200 0.005 0.000 1.021 36 S CB 0.043 63.244 63.200 0.001 0.000 0.887 36 S HN 0.849 nan 8.310 nan 0.000 0.542 37 T N 2.489 117.026 114.554 -0.028 0.000 2.902 37 T HA 0.514 4.864 4.350 0.000 0.000 0.283 37 T C -0.500 174.011 174.700 -0.314 0.000 1.009 37 T CA -0.975 61.016 62.100 -0.183 0.000 1.051 37 T CB 0.936 69.647 68.868 -0.261 0.000 0.999 37 T HN 0.728 nan 8.240 nan 0.000 0.474 38 K N 1.839 121.913 120.400 -0.542 0.000 2.535 38 K HA 0.361 4.681 4.320 0.000 0.000 0.253 38 K C -1.547 174.490 176.600 -0.940 0.000 0.953 38 K CA -0.749 55.189 56.287 -0.582 0.000 0.863 38 K CB 1.513 33.727 32.500 -0.477 0.000 1.111 38 K HN 0.520 nan 8.250 nan 0.000 0.431 39 W N 2.826 123.834 121.300 -0.487 0.000 2.365 39 W HA 0.421 5.081 4.660 0.000 0.000 0.316 39 W C -0.347 175.930 176.519 -0.403 0.000 1.164 39 W CA -0.553 56.569 57.345 -0.372 0.000 1.204 39 W CB 0.827 30.221 29.460 -0.110 0.000 1.213 39 W HN 0.419 nan 8.180 nan 0.000 0.539 40 F N 2.361 122.467 119.950 0.260 0.000 2.477 40 F HA 0.176 4.703 4.527 0.000 0.000 0.335 40 F C -0.084 175.768 175.800 0.086 0.000 1.130 40 F CA -1.207 56.873 58.000 0.133 0.000 0.948 40 F CB 1.323 40.356 39.000 0.055 0.000 1.154 40 F HN 0.243 nan 8.300 nan 0.000 0.439 41 H N 3.791 122.907 119.070 0.076 0.000 2.623 41 H HA 0.324 4.880 4.556 0.000 0.000 0.299 41 H C 0.302 175.550 175.328 -0.132 0.000 1.052 41 H CA -1.121 54.779 56.048 -0.246 0.000 1.231 41 H CB 0.417 30.016 29.762 -0.271 0.000 1.389 41 H HN 0.665 nan 8.280 nan 0.000 0.469 42 N N 2.820 121.375 118.700 -0.241 0.000 2.809 42 N HA -0.267 4.473 4.740 0.000 0.000 0.244 42 N C 1.001 176.441 175.510 -0.117 0.000 1.018 42 N CA 2.336 55.261 53.050 -0.208 0.000 0.917 42 N CB -0.920 37.340 38.487 -0.380 0.000 1.130 42 N HN 0.908 nan 8.380 nan 0.000 0.591 43 G N -3.209 105.548 108.800 -0.072 0.000 4.241 43 G HA2 -0.093 3.867 3.960 0.000 0.000 0.193 43 G HA3 -0.093 3.867 3.960 0.000 0.000 0.193 43 G C -0.082 174.785 174.900 -0.054 0.000 1.789 43 G CA 0.081 45.125 45.100 -0.093 0.000 1.025 43 G HN 0.362 nan 8.290 nan 0.000 0.346 44 S N 0.618 116.327 115.700 0.014 0.000 2.566 44 S HA 0.406 4.876 4.470 0.000 0.000 0.280 44 S C 0.126 174.894 174.600 0.281 0.000 1.343 44 S CA -0.096 58.160 58.200 0.093 0.000 1.036 44 S CB 1.025 64.270 63.200 0.076 0.000 0.866 44 S HN 0.804 nan 8.310 nan 0.000 0.526 45 L N 3.301 124.712 121.223 0.314 0.000 2.313 45 L HA 0.327 4.667 4.340 0.000 0.000 0.282 45 L C 0.460 177.469 176.870 0.232 0.000 1.092 45 L CA 0.341 55.431 54.840 0.417 0.000 0.831 45 L CB 0.956 43.230 42.059 0.358 0.000 1.159 45 L HN 0.573 nan 8.230 nan 0.000 0.442 46 S N 2.666 118.491 115.700 0.210 0.000 2.585 46 S HA 0.103 4.573 4.470 0.000 0.000 0.273 46 S C 1.033 175.708 174.600 0.126 0.000 1.339 46 S CA 0.079 58.376 58.200 0.162 0.000 1.028 46 S CB 0.645 63.953 63.200 0.180 0.000 0.906 46 S HN 0.853 nan 8.310 nan 0.000 0.528 47 E N 1.163 121.420 120.200 0.094 0.000 2.502 47 E HA 0.090 4.440 4.350 0.000 0.000 0.194 47 E C 0.076 176.721 176.600 0.075 0.000 1.062 47 E CA 0.001 56.445 56.400 0.074 0.000 0.867 47 E CB 0.119 29.851 29.700 0.054 0.000 0.888 47 E HN 0.496 nan 8.360 nan 0.000 0.510 48 E N 1.298 121.557 120.200 0.098 0.000 2.259 48 E HA 0.056 4.406 4.350 0.000 0.000 0.281 48 E C 0.402 177.127 176.600 0.208 0.000 1.027 48 E CA 0.057 56.521 56.400 0.107 0.000 0.838 48 E CB 1.382 31.099 29.700 0.028 0.000 1.066 48 E HN 0.171 nan 8.360 nan 0.000 0.401 49 T N 0.636 115.278 114.554 0.148 0.000 3.010 49 T HA 0.254 4.604 4.350 0.000 0.000 0.257 49 T C 0.411 175.194 174.700 0.139 0.000 1.020 49 T CA -0.461 61.713 62.100 0.123 0.000 0.938 49 T CB -0.049 68.854 68.868 0.058 0.000 1.049 49 T HN 0.228 nan 8.240 nan 0.000 0.522 50 N N 1.748 120.552 118.700 0.173 0.000 2.381 50 N HA 0.192 4.932 4.740 0.000 0.000 0.254 50 N C 1.171 176.847 175.510 0.276 0.000 1.264 50 N CA -0.107 53.036 53.050 0.155 0.000 0.942 50 N CB 1.199 39.739 38.487 0.088 0.000 1.190 50 N HN 0.087 nan 8.380 nan 0.000 0.495 51 S N -0.655 115.155 115.700 0.184 0.000 2.442 51 S HA -0.074 4.396 4.470 0.000 0.000 0.236 51 S C 0.390 175.211 174.600 0.368 0.000 1.007 51 S CA 0.766 59.099 58.200 0.222 0.000 0.965 51 S CB -0.076 63.183 63.200 0.099 0.000 0.773 51 S HN 0.664 nan 8.310 nan 0.000 0.504 52 S N 0.820 116.661 115.700 0.236 0.000 2.532 52 S HA 0.687 5.157 4.470 0.000 0.000 0.299 52 S C -1.103 173.403 174.600 -0.157 0.000 1.105 52 S CA -0.967 57.283 58.200 0.083 0.000 1.018 52 S CB 1.854 65.049 63.200 -0.009 0.000 1.021 52 S HN 0.191 nan 8.310 nan 0.000 0.483 53 L N 2.992 123.871 121.223 -0.573 0.000 2.307 53 L HA 0.621 4.961 4.340 0.000 0.000 0.284 53 L C -0.741 175.830 176.870 -0.499 0.000 1.023 53 L CA -0.292 54.095 54.840 -0.755 0.000 0.810 53 L CB 1.052 42.192 42.059 -1.533 0.000 1.231 53 L HN 0.784 nan 8.230 nan 0.000 0.423 54 N N 5.471 123.970 118.700 -0.336 0.000 2.476 54 N HA 0.596 5.336 4.740 0.000 0.000 0.276 54 N C -1.057 174.312 175.510 -0.236 0.000 1.204 54 N CA -0.334 52.566 53.050 -0.251 0.000 0.974 54 N CB 1.966 40.351 38.487 -0.169 0.000 1.204 54 N HN 0.538 nan 8.380 nan 0.000 0.543 55 I N 1.017 121.471 120.570 -0.193 0.000 2.586 55 I HA 0.237 4.407 4.170 0.000 0.000 0.288 55 I C -1.066 174.981 176.117 -0.116 0.000 1.147 55 I CA -0.684 60.521 61.300 -0.159 0.000 1.047 55 I CB 2.191 40.077 38.000 -0.191 0.000 1.244 55 I HN -0.005 nan 8.210 nan 0.000 0.429 56 V N 5.207 125.070 119.914 -0.085 0.000 2.769 56 V HA 0.403 4.523 4.120 0.000 0.000 0.312 56 V C 0.051 176.114 176.094 -0.052 0.000 1.061 56 V CA -0.848 61.410 62.300 -0.068 0.000 0.931 56 V CB 1.917 33.705 31.823 -0.059 0.000 1.010 56 V HN 0.859 nan 8.190 nan 0.000 0.433 57 N N 1.709 120.377 118.700 -0.053 0.000 2.698 57 N HA -0.201 4.539 4.740 0.000 0.000 0.258 57 N C 0.408 175.895 175.510 -0.040 0.000 0.978 57 N CA 0.992 54.015 53.050 -0.046 0.000 0.777 57 N CB -0.722 37.748 38.487 -0.028 0.000 0.907 57 N HN 1.135 nan 8.380 nan 0.000 0.543 58 A N -0.092 122.695 122.820 -0.055 0.000 2.558 58 A HA 0.034 4.354 4.320 0.000 0.000 0.262 58 A C 0.981 178.529 177.584 -0.059 0.000 1.049 58 A CA 0.496 52.501 52.037 -0.052 0.000 0.804 58 A CB 0.164 19.125 19.000 -0.064 0.000 0.957 58 A HN 0.415 nan 8.150 nan 0.000 0.520 59 K N 2.346 122.743 120.400 -0.005 0.000 2.117 59 K HA 0.519 4.840 4.320 0.000 0.000 0.240 59 K C 0.354 176.973 176.600 0.031 0.000 1.031 59 K CA -0.145 56.169 56.287 0.045 0.000 0.909 59 K CB 0.001 32.575 32.500 0.124 0.000 1.097 59 K HN 0.386 nan 8.250 nan 0.000 0.492 60 F N 0.683 120.680 119.950 0.078 0.000 2.186 60 F HA -0.054 4.473 4.527 0.000 0.000 0.299 60 F C 1.724 177.580 175.800 0.094 0.000 1.090 60 F CA 1.113 59.160 58.000 0.077 0.000 1.307 60 F CB -0.309 38.721 39.000 0.050 0.000 1.019 60 F HN 0.655 nan 8.300 nan 0.000 0.489 61 E N 0.261 120.639 120.200 0.298 0.000 2.233 61 E HA -0.210 4.140 4.350 0.000 0.000 0.199 61 E C 1.432 178.200 176.600 0.280 0.000 1.004 61 E CA 1.433 57.970 56.400 0.228 0.000 0.819 61 E CB -0.486 29.321 29.700 0.178 0.000 0.738 61 E HN 0.326 nan 8.360 nan 0.000 0.478 62 D N -0.232 120.309 120.400 0.234 0.000 2.363 62 D HA 0.025 4.665 4.640 0.000 0.000 0.220 62 D C 0.307 176.808 176.300 0.334 0.000 0.994 62 D CA 0.293 54.433 54.000 0.233 0.000 0.890 62 D CB 0.005 40.864 40.800 0.097 0.000 0.906 62 D HN -0.007 nan 8.370 nan 0.000 0.530 63 S N -0.399 115.480 115.700 0.299 0.000 2.606 63 S HA 0.511 4.981 4.470 0.000 0.000 0.257 63 S C 0.899 175.754 174.600 0.425 0.000 1.327 63 S CA 0.276 58.660 58.200 0.307 0.000 0.984 63 S CB 1.172 64.493 63.200 0.201 0.000 0.941 63 S HN 0.459 nan 8.310 nan 0.000 0.576 64 G N 0.357 109.395 108.800 0.397 0.000 2.331 64 G HA2 0.044 4.004 3.960 0.000 0.000 0.402 64 G HA3 0.044 4.004 3.960 0.000 0.000 0.402 64 G C -1.268 173.889 174.900 0.429 0.000 1.275 64 G CA -0.730 44.578 45.100 0.346 0.000 1.003 64 G HN 0.742 nan 8.290 nan 0.000 0.500 65 E N -0.170 120.189 120.200 0.265 0.000 2.167 65 E HA 0.587 4.937 4.350 0.000 0.000 0.284 65 E C -1.185 175.435 176.600 0.033 0.000 1.016 65 E CA -0.608 55.897 56.400 0.176 0.000 0.817 65 E CB 0.520 30.352 29.700 0.219 0.000 1.080 65 E HN 0.413 nan 8.360 nan 0.000 0.397 66 Y N 3.439 123.786 120.300 0.077 0.000 2.377 66 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 66 Y C -0.008 175.965 175.900 0.122 0.000 1.011 66 Y CA -0.686 57.509 58.100 0.159 0.000 1.093 66 Y CB 1.975 40.511 38.460 0.126 0.000 1.201 66 Y HN 0.386 nan 8.280 nan 0.000 0.455 67 K N 2.369 122.968 120.400 0.332 0.000 2.523 67 K HA 0.700 5.020 4.320 0.000 0.000 0.257 67 K C -1.661 174.988 176.600 0.081 0.000 0.932 67 K CA -0.740 55.669 56.287 0.204 0.000 0.812 67 K CB 2.057 34.682 32.500 0.209 0.000 1.326 67 K HN 0.797 nan 8.250 nan 0.000 0.433 68 c N 0.311 118.794 118.600 -0.195 0.000 2.634 68 c HA 0.792 5.362 4.570 0.000 0.000 0.313 68 c C -1.009 172.779 174.090 -0.503 0.000 1.198 68 c CA -0.683 55.257 56.329 -0.648 0.000 1.605 68 c CB 0.944 42.660 42.510 -1.324 0.000 2.196 68 c HN 0.978 nan 8.230 nan 0.000 0.486 69 Q N 1.239 120.709 119.800 -0.550 0.000 2.416 69 Q HA 0.577 4.917 4.340 0.000 0.000 0.281 69 Q C -0.883 174.880 176.000 -0.395 0.000 1.067 69 Q CA -0.576 55.007 55.803 -0.365 0.000 0.809 69 Q CB 1.593 30.281 28.738 -0.084 0.000 1.418 69 Q HN 0.845 nan 8.270 nan 0.000 0.411 70 H N 1.147 120.134 119.070 -0.138 0.000 3.352 70 H HA 0.099 4.655 4.556 0.000 0.000 0.258 70 H C 0.570 175.855 175.328 -0.072 0.000 1.429 70 H CA 1.031 57.008 56.048 -0.118 0.000 1.923 70 H CB 0.186 29.896 29.762 -0.087 0.000 1.517 70 H HN 0.819 nan 8.280 nan 0.000 0.639 71 Q N 0.477 120.352 119.800 0.125 0.000 2.159 71 Q HA 0.264 4.604 4.340 0.000 0.000 0.217 71 Q C 0.345 176.371 176.000 0.044 0.000 0.818 71 Q CA -0.115 55.720 55.803 0.053 0.000 1.008 71 Q CB 1.371 30.124 28.738 0.026 0.000 1.148 71 Q HN 0.331 nan 8.270 nan 0.000 0.491 72 Q N -0.005 119.828 119.800 0.055 0.000 2.386 72 Q HA 0.297 4.637 4.340 0.000 0.000 0.172 72 Q C 0.706 176.726 176.000 0.033 0.000 1.009 72 Q CA -0.174 55.653 55.803 0.039 0.000 1.039 72 Q CB 1.560 30.323 28.738 0.041 0.000 1.544 72 Q HN 0.109 nan 8.270 nan 0.000 0.515 73 V N -0.494 119.436 119.914 0.027 0.000 2.672 73 V HA 0.284 4.404 4.120 0.000 0.000 0.242 73 V C 0.158 176.267 176.094 0.024 0.000 1.059 73 V CA 0.910 63.225 62.300 0.025 0.000 1.081 73 V CB 0.404 32.238 31.823 0.018 0.000 0.752 73 V HN 0.724 nan 8.190 nan 0.000 0.472 74 A N 1.332 124.164 122.820 0.019 0.000 2.425 74 A HA 0.447 4.767 4.320 0.000 0.000 0.242 74 A C 0.032 177.619 177.584 0.006 0.000 1.077 74 A CA 0.019 52.064 52.037 0.014 0.000 0.781 74 A CB -0.060 18.947 19.000 0.012 0.000 1.020 74 A HN 0.730 nan 8.150 nan 0.000 0.494 75 E N 1.090 121.293 120.200 0.005 0.000 2.312 75 E HA 0.538 4.888 4.350 0.000 0.000 0.267 75 E C -0.446 176.142 176.600 -0.022 0.000 0.894 75 E CA -0.693 55.702 56.400 -0.010 0.000 0.773 75 E CB 1.251 30.986 29.700 0.059 0.000 1.241 75 E HN 0.650 nan 8.360 nan 0.000 0.432 76 S N 1.851 117.513 115.700 -0.063 0.000 2.550 76 S HA -0.066 4.404 4.470 0.000 0.000 0.285 76 S C 0.369 174.961 174.600 -0.013 0.000 1.326 76 S CA -0.472 57.699 58.200 -0.049 0.000 1.037 76 S CB 0.249 63.402 63.200 -0.078 0.000 0.838 76 S HN 0.505 nan 8.310 nan 0.000 0.519 77 E N 2.991 123.186 120.200 -0.007 0.000 2.415 77 E HA 0.171 4.521 4.350 0.000 0.000 0.262 77 E C -1.844 174.741 176.600 -0.026 0.000 1.038 77 E CA -1.545 54.855 56.400 -0.001 0.000 0.921 77 E CB -0.139 29.567 29.700 0.011 0.000 0.950 77 E HN 0.554 nan 8.360 nan 0.000 0.438 78 P HA 0.072 nan 4.420 nan 0.000 0.272 78 P C -0.517 176.606 177.300 -0.294 0.000 1.230 78 P CA -0.188 62.798 63.100 -0.190 0.000 0.788 78 P CB 0.762 32.287 31.700 -0.292 0.000 0.949 79 V N 3.113 122.856 119.914 -0.285 0.000 2.483 79 V HA 0.256 4.376 4.120 0.000 0.000 0.297 79 V C -0.491 175.480 176.094 -0.205 0.000 1.027 79 V CA -0.572 61.620 62.300 -0.179 0.000 0.855 79 V CB 0.811 32.628 31.823 -0.010 0.000 0.995 79 V HN 0.397 nan 8.190 nan 0.000 0.424 80 Y N 4.850 125.256 120.300 0.176 0.000 2.327 80 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 80 Y C -0.044 175.969 175.900 0.190 0.000 1.035 80 Y CA -0.485 57.734 58.100 0.198 0.000 1.165 80 Y CB 1.542 40.094 38.460 0.155 0.000 1.181 80 Y HN 0.514 nan 8.280 nan 0.000 0.494 81 L N 4.744 126.193 121.223 0.377 0.000 2.316 81 L HA 0.426 4.766 4.340 0.000 0.000 0.280 81 L C -0.923 176.111 176.870 0.272 0.000 1.006 81 L CA -0.319 54.677 54.840 0.260 0.000 0.836 81 L CB 0.830 42.985 42.059 0.160 0.000 1.221 81 L HN 0.596 nan 8.230 nan 0.000 0.418 82 E N 4.002 124.365 120.200 0.273 0.000 2.175 82 E HA 0.466 4.816 4.350 0.000 0.000 0.278 82 E C -1.127 175.635 176.600 0.269 0.000 0.969 82 E CA -0.819 55.723 56.400 0.236 0.000 0.796 82 E CB 2.355 32.232 29.700 0.295 0.000 1.104 82 E HN 0.312 nan 8.360 nan 0.000 0.395 83 V N 4.721 124.686 119.914 0.086 0.000 2.347 83 V HA 0.329 4.449 4.120 0.000 0.000 0.280 83 V C -0.636 175.463 176.094 0.008 0.000 1.021 83 V CA -0.484 61.858 62.300 0.071 0.000 0.847 83 V CB -0.173 31.573 31.823 -0.129 0.000 0.990 83 V HN 0.510 nan 8.190 nan 0.000 0.444 84 F N 1.984 121.990 119.950 0.093 0.000 2.518 84 F HA 0.719 5.246 4.527 0.000 0.000 0.338 84 F C 0.701 176.718 175.800 0.362 0.000 1.065 84 F CA -1.102 57.047 58.000 0.248 0.000 1.012 84 F CB 1.884 41.061 39.000 0.295 0.000 1.297 84 F HN 0.356 nan 8.300 nan 0.000 0.489 85 S N 0.957 116.989 115.700 0.554 0.000 2.413 85 S HA 0.289 4.760 4.470 0.000 0.000 0.170 85 S C -1.544 173.032 174.600 -0.039 0.000 1.294 85 S CA -0.506 57.832 58.200 0.230 0.000 1.201 85 S CB -0.199 63.115 63.200 0.191 0.000 1.328 85 S HN 0.745 nan 8.310 nan 0.000 0.418 86 D N 1.378 121.734 120.400 -0.074 0.000 2.867 86 D HA 0.387 5.027 4.640 0.000 0.000 0.308 86 D C -0.094 176.000 176.300 -0.342 0.000 1.202 86 D CA -0.529 53.422 54.000 -0.082 0.000 1.035 86 D CB 0.911 41.871 40.800 0.266 0.000 1.427 86 D HN 0.465 nan 8.370 nan 0.000 0.570 87 W N 0.024 121.234 121.300 -0.151 0.000 2.525 87 W HA 0.344 5.004 4.660 0.000 0.000 0.288 87 W C 0.594 177.092 176.519 -0.034 0.000 1.200 87 W CA 0.206 57.389 57.345 -0.270 0.000 1.349 87 W CB 0.308 29.398 29.460 -0.617 0.000 1.102 87 W HN -0.031 nan 8.180 nan 0.000 0.558 88 L N 0.945 122.377 121.223 0.348 0.000 2.386 88 L HA 0.531 4.871 4.340 0.000 0.000 0.271 88 L C -1.182 175.860 176.870 0.286 0.000 0.993 88 L CA -1.129 53.900 54.840 0.314 0.000 0.819 88 L CB 2.078 44.276 42.059 0.232 0.000 1.294 88 L HN -0.283 nan 8.230 nan 0.000 0.414 89 L N 3.569 124.889 121.223 0.161 0.000 2.385 89 L HA 0.561 4.901 4.340 0.000 0.000 0.273 89 L C -1.198 175.562 176.870 -0.183 0.000 0.990 89 L CA -0.420 54.331 54.840 -0.148 0.000 0.821 89 L CB 2.023 43.706 42.059 -0.627 0.000 1.279 89 L HN 0.492 nan 8.230 nan 0.000 0.412 90 L N 4.524 125.648 121.223 -0.165 0.000 2.257 90 L HA 0.504 4.844 4.340 0.000 0.000 0.290 90 L C -0.658 176.091 176.870 -0.201 0.000 1.044 90 L CA 0.338 55.111 54.840 -0.111 0.000 0.810 90 L CB 1.041 43.116 42.059 0.027 0.000 1.193 90 L HN 0.685 nan 8.230 nan 0.000 0.425 91 Q N 3.871 123.484 119.800 -0.312 0.000 2.274 91 Q HA 0.829 5.169 4.340 0.000 0.000 0.260 91 Q C -0.957 174.929 176.000 -0.190 0.000 0.974 91 Q CA -0.786 54.808 55.803 -0.348 0.000 0.876 91 Q CB 2.091 30.343 28.738 -0.810 0.000 1.297 91 Q HN 0.821 nan 8.270 nan 0.000 0.446 92 A N 0.650 123.544 122.820 0.123 0.000 2.414 92 A HA 0.432 4.752 4.320 0.000 0.000 0.306 92 A C 0.644 178.503 177.584 0.458 0.000 1.054 92 A CA -0.512 51.674 52.037 0.248 0.000 0.724 92 A CB 1.326 20.376 19.000 0.083 0.000 1.267 92 A HN 0.848 nan 8.150 nan 0.000 0.418 93 S N 0.792 116.762 115.700 0.450 0.000 2.399 93 S HA 0.268 4.738 4.470 0.000 0.000 0.231 93 S C 0.784 175.441 174.600 0.094 0.000 1.022 93 S CA 1.210 59.524 58.200 0.190 0.000 0.983 93 S CB -0.220 63.148 63.200 0.279 0.000 0.803 93 S HN 2.325 nan 8.310 nan 0.000 0.480 94 A N 0.009 122.890 122.820 0.102 0.000 2.532 94 A HA 0.581 4.901 4.320 0.000 0.000 0.296 94 A C 0.163 177.787 177.584 0.068 0.000 1.058 94 A CA -0.636 51.442 52.037 0.068 0.000 0.729 94 A CB 0.766 19.790 19.000 0.040 0.000 1.285 94 A HN 0.137 nan 8.150 nan 0.000 0.396 95 E N 0.410 120.661 120.200 0.084 0.000 2.216 95 E HA 0.053 4.403 4.350 0.000 0.000 0.192 95 E C -0.113 176.532 176.600 0.076 0.000 0.988 95 E CA 1.141 57.594 56.400 0.088 0.000 0.834 95 E CB 0.232 30.000 29.700 0.115 0.000 0.772 95 E HN 0.380 nan 8.360 nan 0.000 0.479 96 V N 1.951 121.905 119.914 0.068 0.000 2.376 96 V HA 0.220 4.340 4.120 0.000 0.000 0.287 96 V C -0.541 175.576 176.094 0.037 0.000 1.015 96 V CA -0.674 61.660 62.300 0.056 0.000 0.834 96 V CB 1.920 33.781 31.823 0.063 0.000 1.001 96 V HN -0.148 nan 8.190 nan 0.000 0.428 97 V N 6.340 126.269 119.914 0.025 0.000 2.384 97 V HA 0.425 4.545 4.120 0.000 0.000 0.287 97 V C 0.335 176.432 176.094 0.004 0.000 1.020 97 V CA -0.469 61.834 62.300 0.006 0.000 0.850 97 V CB 1.770 33.582 31.823 -0.018 0.000 0.987 97 V HN 0.868 nan 8.190 nan 0.000 0.436 98 M N 3.585 123.187 119.600 0.003 0.000 2.248 98 M HA 0.146 4.626 4.480 0.000 0.000 0.345 98 M C 0.656 176.953 176.300 -0.006 0.000 1.243 98 M CA 0.430 55.732 55.300 0.003 0.000 1.090 98 M CB 0.081 32.683 32.600 0.003 0.000 1.683 98 M HN 0.647 nan 8.290 nan 0.000 0.450 99 E N 1.562 121.760 120.200 -0.003 0.000 2.829 99 E HA -0.085 4.265 4.350 0.000 0.000 0.264 99 E C 1.135 177.726 176.600 -0.015 0.000 0.922 99 E CA 1.235 57.630 56.400 -0.008 0.000 0.960 99 E CB 0.232 29.931 29.700 -0.003 0.000 0.918 99 E HN 0.834 nan 8.360 nan 0.000 0.497 100 G N 3.445 112.231 108.800 -0.023 0.000 2.454 100 G HA2 -0.297 3.663 3.960 0.000 0.000 0.225 100 G HA3 -0.297 3.663 3.960 0.000 0.000 0.225 100 G C 0.126 175.002 174.900 -0.041 0.000 1.138 100 G CA 0.238 45.320 45.100 -0.029 0.000 0.667 100 G HN 0.583 nan 8.290 nan 0.000 0.512 101 Q N 2.205 121.982 119.800 -0.040 0.000 2.479 101 Q HA 0.305 4.645 4.340 0.000 0.000 0.267 101 Q C -1.926 174.017 176.000 -0.094 0.000 1.071 101 Q CA -0.448 55.325 55.803 -0.049 0.000 0.935 101 Q CB 0.377 29.095 28.738 -0.034 0.000 1.295 101 Q HN 0.480 nan 8.270 nan 0.000 0.476 102 P HA 0.243 nan 4.420 nan 0.000 0.276 102 P C -0.899 176.168 177.300 -0.388 0.000 1.244 102 P CA -0.435 62.500 63.100 -0.275 0.000 0.801 102 P CB 0.836 32.400 31.700 -0.227 0.000 1.006 103 L N 2.006 122.824 121.223 -0.676 0.000 2.422 103 L HA 0.620 4.960 4.340 0.000 0.000 0.264 103 L C -1.630 174.704 176.870 -0.893 0.000 0.984 103 L CA -0.653 53.847 54.840 -0.567 0.000 0.819 103 L CB 1.447 43.315 42.059 -0.318 0.000 1.330 103 L HN 0.195 nan 8.230 nan 0.000 0.410 104 F N 4.896 124.832 119.950 -0.024 0.000 2.557 104 F HA 0.638 5.165 4.527 0.000 0.000 0.316 104 F C -0.690 175.111 175.800 0.003 0.000 1.141 104 F CA -0.571 57.438 58.000 0.015 0.000 0.922 104 F CB 1.764 40.851 39.000 0.146 0.000 1.194 104 F HN 0.184 nan 8.300 nan 0.000 0.443 105 L N 3.387 124.612 121.223 0.003 0.000 2.342 105 L HA 0.740 5.080 4.340 0.000 0.000 0.271 105 L C -0.506 176.251 176.870 -0.188 0.000 1.008 105 L CA -0.917 53.817 54.840 -0.175 0.000 0.818 105 L CB 2.471 44.273 42.059 -0.427 0.000 1.296 105 L HN 0.624 nan 8.230 nan 0.000 0.427 106 R N 1.459 121.830 120.500 -0.215 0.000 2.522 106 R HA 0.355 4.695 4.340 0.000 0.000 0.283 106 R C -1.774 174.464 176.300 -0.104 0.000 1.074 106 R CA -0.495 55.473 56.100 -0.219 0.000 0.925 106 R CB 1.842 31.754 30.300 -0.647 0.000 1.205 106 R HN 0.735 nan 8.270 nan 0.000 0.436 107 c N 4.469 123.080 118.600 0.018 0.000 2.281 107 c HA 0.376 4.946 4.570 0.000 0.000 0.336 107 c C -0.385 173.676 174.090 -0.047 0.000 1.217 107 c CA -0.198 56.070 56.329 -0.102 0.000 1.730 107 c CB -0.650 41.669 42.510 -0.319 0.000 2.338 107 c HN 0.774 nan 8.230 nan 0.000 0.521 108 H N 3.055 122.014 119.070 -0.186 0.000 2.519 108 H HA 0.539 5.095 4.556 0.000 0.000 0.316 108 H C 0.347 175.731 175.328 0.092 0.000 1.065 108 H CA 0.254 56.211 56.048 -0.151 0.000 1.264 108 H CB 1.106 30.649 29.762 -0.366 0.000 1.413 108 H HN 0.812 nan 8.280 nan 0.000 0.465 109 G N 4.957 113.644 108.800 -0.188 0.000 2.338 109 G HA2 0.105 4.065 3.960 0.000 0.000 0.298 109 G HA3 0.105 4.065 3.960 0.000 0.000 0.298 109 G C -0.378 174.371 174.900 -0.250 0.000 1.140 109 G CA -0.844 44.206 45.100 -0.084 0.000 0.860 109 G HN 0.734 nan 8.290 nan 0.000 0.470 110 W N 3.466 124.478 121.300 -0.480 0.000 2.579 110 W HA -0.117 4.543 4.660 0.000 0.000 0.335 110 W C 0.839 176.783 176.519 -0.959 0.000 1.143 110 W CA 0.562 57.263 57.345 -1.073 0.000 1.323 110 W CB 0.170 28.860 29.460 -1.284 0.000 1.161 110 W HN 0.789 nan 8.180 nan 0.000 0.567 111 R N 2.906 122.287 120.500 -1.865 0.000 3.804 111 R HA -0.368 3.972 4.340 0.000 0.000 0.286 111 R C 0.672 176.592 176.300 -0.634 0.000 1.192 111 R CA 1.296 56.623 56.100 -1.289 0.000 0.801 111 R CB -1.906 27.526 30.300 -1.445 0.000 1.180 111 R HN 0.659 nan 8.270 nan 0.000 0.509 112 N N -1.325 117.103 118.700 -0.453 0.000 2.725 112 N HA -0.178 4.562 4.740 0.000 0.000 0.249 112 N C -0.716 174.798 175.510 0.008 0.000 1.103 112 N CA 1.330 54.301 53.050 -0.132 0.000 0.707 112 N CB -0.420 38.081 38.487 0.023 0.000 1.043 112 N HN 0.342 nan 8.380 nan 0.000 0.553 113 W N 1.075 122.288 121.300 -0.145 0.000 2.137 113 W HA 0.199 4.859 4.660 0.000 0.000 0.344 113 W C 0.811 177.173 176.519 -0.261 0.000 1.286 113 W CA -0.484 56.752 57.345 -0.183 0.000 1.240 113 W CB 0.096 29.431 29.460 -0.208 0.000 1.141 113 W HN 0.115 nan 8.180 nan 0.000 0.579 114 D N 1.159 121.487 120.400 -0.121 0.000 2.455 114 D HA 0.109 4.749 4.640 0.000 0.000 0.241 114 D C -0.475 175.671 176.300 -0.257 0.000 1.138 114 D CA 0.447 54.306 54.000 -0.235 0.000 0.877 114 D CB 1.451 42.119 40.800 -0.221 0.000 1.187 114 D HN -0.133 nan 8.370 nan 0.000 0.451 115 V N 3.622 123.371 119.914 -0.275 0.000 2.443 115 V HA 0.192 4.312 4.120 0.000 0.000 0.293 115 V C -0.838 175.131 176.094 -0.209 0.000 1.021 115 V CA -0.700 61.525 62.300 -0.124 0.000 0.848 115 V CB 0.756 32.557 31.823 -0.037 0.000 0.998 115 V HN 0.361 nan 8.190 nan 0.000 0.424 116 Y N 2.583 122.883 120.300 0.000 0.000 2.453 116 Y HA 0.513 5.063 4.550 0.000 0.000 0.326 116 Y C 0.884 176.789 175.900 0.008 0.000 1.186 116 Y CA -1.449 56.654 58.100 0.004 0.000 1.200 116 Y CB 0.985 39.446 38.460 0.002 0.000 1.247 116 Y HN 0.583 nan 8.280 nan 0.000 0.482 117 K N -0.234 120.227 120.400 0.103 0.000 3.244 117 K HA -0.123 4.197 4.320 0.000 0.000 0.270 117 K C -1.374 175.243 176.600 0.028 0.000 1.016 117 K CA 0.047 56.340 56.287 0.009 0.000 0.754 117 K CB -1.566 31.047 32.500 0.188 0.000 1.326 117 K HN 0.328 nan 8.250 nan 0.000 0.465 118 V N 1.869 121.778 119.914 -0.010 0.000 2.530 118 V HA 0.313 4.433 4.120 0.000 0.000 0.282 118 V C 0.765 176.881 176.094 0.037 0.000 1.048 118 V CA 0.008 62.310 62.300 0.004 0.000 0.997 118 V CB 0.907 32.731 31.823 0.000 0.000 0.987 118 V HN 0.231 nan 8.190 nan 0.000 0.477 119 I N 4.703 125.242 120.570 -0.051 0.000 2.498 119 I HA 0.431 4.601 4.170 0.000 0.000 0.290 119 I C -1.145 174.791 176.117 -0.301 0.000 1.032 119 I CA -0.631 60.621 61.300 -0.078 0.000 1.073 119 I CB 2.078 40.024 38.000 -0.090 0.000 1.251 119 I HN 0.486 nan 8.210 nan 0.000 0.426 120 Y N 4.966 125.138 120.300 -0.214 0.000 2.330 120 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 120 Y C -0.620 175.013 175.900 -0.445 0.000 1.036 120 Y CA -0.299 57.672 58.100 -0.215 0.000 1.125 120 Y CB 1.193 39.609 38.460 -0.073 0.000 1.194 120 Y HN 0.334 nan 8.280 nan 0.000 0.469 121 Y N 1.946 122.135 120.300 -0.186 0.000 2.409 121 Y HA 0.448 4.998 4.550 0.000 0.000 0.339 121 Y C -0.120 175.626 175.900 -0.258 0.000 1.033 121 Y CA -1.130 56.747 58.100 -0.372 0.000 1.094 121 Y CB 1.871 39.725 38.460 -1.009 0.000 1.210 121 Y HN 0.360 nan 8.280 nan 0.000 0.456 122 K N 3.094 123.439 120.400 -0.091 0.000 2.604 122 K HA 0.209 4.529 4.320 0.000 0.000 0.247 122 K C -1.356 175.151 176.600 -0.155 0.000 0.956 122 K CA -0.448 55.622 56.287 -0.362 0.000 0.896 122 K CB 0.614 32.817 32.500 -0.495 0.000 1.131 122 K HN 0.773 nan 8.250 nan 0.000 0.440 123 D N 3.801 124.146 120.400 -0.093 0.000 2.737 123 D HA -0.179 4.461 4.640 0.000 0.000 0.238 123 D C 0.692 177.029 176.300 0.062 0.000 1.157 123 D CA 1.733 55.731 54.000 -0.002 0.000 0.694 123 D CB -1.045 39.728 40.800 -0.045 0.000 1.021 123 D HN 1.130 nan 8.370 nan 0.000 0.420 124 G N -0.039 108.852 108.800 0.151 0.000 2.196 124 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 124 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 124 G C 0.196 175.197 174.900 0.167 0.000 0.975 124 G CA 1.067 46.255 45.100 0.148 0.000 0.648 124 G HN 0.558 nan 8.290 nan 0.000 0.538 125 E N -0.004 120.298 120.200 0.169 0.000 2.222 125 E HA 0.631 4.981 4.350 0.000 0.000 0.272 125 E C 0.280 177.015 176.600 0.224 0.000 0.982 125 E CA -0.337 56.163 56.400 0.166 0.000 0.842 125 E CB 1.519 31.256 29.700 0.062 0.000 1.144 125 E HN 0.513 nan 8.360 nan 0.000 0.397 126 A N 2.815 125.723 122.820 0.146 0.000 2.376 126 A HA 0.068 4.388 4.320 0.000 0.000 0.298 126 A C 0.515 178.050 177.584 -0.083 0.000 1.271 126 A CA -0.236 51.738 52.037 -0.105 0.000 0.926 126 A CB -0.030 18.946 19.000 -0.040 0.000 1.141 126 A HN 0.537 nan 8.150 nan 0.000 0.539 127 L N 2.305 123.460 121.223 -0.115 0.000 2.034 127 L HA 0.309 4.649 4.340 0.000 0.000 0.203 127 L C 0.822 177.707 176.870 0.025 0.000 1.074 127 L CA 1.902 56.733 54.840 -0.015 0.000 0.748 127 L CB -0.526 41.553 42.059 0.034 0.000 0.905 127 L HN 0.687 nan 8.230 nan 0.000 0.439 128 K N -1.473 118.971 120.400 0.074 0.000 2.543 128 K HA 0.257 4.577 4.320 0.000 0.000 0.255 128 K C -1.951 174.805 176.600 0.261 0.000 0.934 128 K CA -0.690 55.696 56.287 0.166 0.000 0.810 128 K CB 1.791 34.412 32.500 0.202 0.000 1.315 128 K HN 0.019 nan 8.250 nan 0.000 0.433 129 Y N 3.456 123.797 120.300 0.069 0.000 2.485 129 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 129 Y C -1.796 174.126 175.900 0.038 0.000 0.998 129 Y CA -0.531 57.597 58.100 0.046 0.000 1.059 129 Y CB 1.515 39.949 38.460 -0.043 0.000 1.234 129 Y HN 0.707 nan 8.280 nan 0.000 0.461 130 W N 6.641 127.225 121.300 -1.192 0.000 3.167 130 W HA 0.173 4.833 4.660 0.000 0.000 0.324 130 W C -0.856 174.982 176.519 -1.134 0.000 1.230 130 W CA -0.918 55.762 57.345 -1.109 0.000 1.184 130 W CB 1.435 30.288 29.460 -1.012 0.000 1.414 130 W HN 0.792 nan 8.180 nan 0.000 0.551 131 Y N 1.438 120.944 120.300 -1.324 0.000 2.256 131 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 131 Y C 0.930 176.581 175.900 -0.416 0.000 1.155 131 Y CA 1.501 59.137 58.100 -0.773 0.000 1.203 131 Y CB -0.134 37.912 38.460 -0.689 0.000 0.980 131 Y HN 0.195 nan 8.280 nan 0.000 0.530 132 E N -1.076 118.970 120.200 -0.257 0.000 2.370 132 E HA 0.215 4.565 4.350 0.000 0.000 0.259 132 E C -0.600 176.138 176.600 0.230 0.000 0.947 132 E CA -1.049 55.360 56.400 0.015 0.000 0.809 132 E CB 0.442 30.182 29.700 0.066 0.000 1.300 132 E HN -0.101 nan 8.360 nan 0.000 0.419 133 N N 1.482 120.252 118.700 0.117 0.000 2.415 133 N HA 0.058 4.798 4.740 0.000 0.000 0.248 133 N C -1.162 174.578 175.510 0.384 0.000 1.271 133 N CA 0.312 53.478 53.050 0.194 0.000 0.913 133 N CB 0.319 38.815 38.487 0.014 0.000 1.129 133 N HN 0.538 nan 8.380 nan 0.000 0.444 134 H N -1.911 117.240 119.070 0.133 0.000 3.060 134 H HA 0.520 5.076 4.556 0.000 0.000 0.330 134 H C -1.718 173.688 175.328 0.130 0.000 1.305 134 H CA -0.978 55.126 56.048 0.094 0.000 1.209 134 H CB 0.177 29.942 29.762 0.005 0.000 1.913 134 H HN 0.492 nan 8.280 nan 0.000 0.534 135 A N 2.146 124.966 122.820 0.000 0.000 2.295 135 A HA 0.564 4.884 4.320 0.000 0.000 0.318 135 A C -0.227 177.266 177.584 -0.152 0.000 1.134 135 A CA -0.810 51.180 52.037 -0.078 0.000 0.827 135 A CB 0.517 19.518 19.000 0.002 0.000 1.136 135 A HN 0.484 nan 8.150 nan 0.000 0.493 136 I N 2.057 122.436 120.570 -0.317 0.000 2.312 136 I HA 0.247 4.417 4.170 0.000 0.000 0.290 136 I C -0.077 175.964 176.117 -0.127 0.000 1.008 136 I CA 0.217 61.308 61.300 -0.348 0.000 1.226 136 I CB 0.727 38.323 38.000 -0.673 0.000 1.371 136 I HN 0.462 nan 8.210 nan 0.000 0.468 137 S N 7.810 123.479 115.700 -0.052 0.000 2.532 137 S HA 0.532 5.002 4.470 0.000 0.000 0.318 137 S C 0.093 174.595 174.600 -0.163 0.000 1.083 137 S CA -0.446 57.754 58.200 0.001 0.000 1.131 137 S CB 0.744 64.052 63.200 0.180 0.000 0.973 137 S HN 0.354 nan 8.310 nan 0.000 0.468 138 I N 3.638 124.010 120.570 -0.329 0.000 2.282 138 I HA 0.102 4.272 4.170 0.000 0.000 0.290 138 I C 1.791 177.716 176.117 -0.319 0.000 1.090 138 I CA -0.423 60.717 61.300 -0.268 0.000 1.231 138 I CB 0.701 38.556 38.000 -0.241 0.000 1.434 138 I HN 0.645 nan 8.210 nan 0.000 0.487 139 T N 2.182 116.617 114.554 -0.198 0.000 2.635 139 T HA -0.142 4.208 4.350 0.000 0.000 0.267 139 T C 0.852 175.472 174.700 -0.133 0.000 1.040 139 T CA 1.220 63.233 62.100 -0.147 0.000 1.156 139 T CB -0.199 68.627 68.868 -0.071 0.000 0.863 139 T HN 0.460 nan 8.240 nan 0.000 0.430 140 N N 1.766 120.402 118.700 -0.106 0.000 2.531 140 N HA 0.625 5.365 4.740 0.000 0.000 0.268 140 N C -0.452 175.012 175.510 -0.076 0.000 1.023 140 N CA -0.282 52.720 53.050 -0.081 0.000 0.896 140 N CB 1.786 40.242 38.487 -0.052 0.000 1.233 140 N HN 0.581 nan 8.380 nan 0.000 0.512 141 A N 1.573 124.344 122.820 -0.082 0.000 2.567 141 A HA 0.555 4.875 4.320 0.000 0.000 0.236 141 A C 0.410 177.974 177.584 -0.033 0.000 1.088 141 A CA 0.550 52.550 52.037 -0.061 0.000 0.776 141 A CB 0.141 19.108 19.000 -0.055 0.000 1.033 141 A HN 0.768 nan 8.150 nan 0.000 0.513 142 A N -1.453 121.357 122.820 -0.016 0.000 2.534 142 A HA 0.761 5.081 4.320 0.000 0.000 0.300 142 A C 0.745 178.334 177.584 0.008 0.000 1.223 142 A CA 0.288 52.322 52.037 -0.005 0.000 0.666 142 A CB -0.022 18.976 19.000 -0.005 0.000 1.316 142 A HN 2.070 nan 8.150 nan 0.000 0.468 143 A N -0.789 122.037 122.820 0.010 0.000 1.943 143 A HA 0.143 4.463 4.320 0.000 0.000 0.213 143 A C 1.595 179.191 177.584 0.020 0.000 1.181 143 A CA 1.482 53.529 52.037 0.016 0.000 0.653 143 A CB -0.769 18.238 19.000 0.011 0.000 0.833 143 A HN 0.928 nan 8.150 nan 0.000 0.451 144 E N 0.115 120.324 120.200 0.016 0.000 2.153 144 E HA -0.207 4.143 4.350 0.000 0.000 0.194 144 E C 0.537 177.153 176.600 0.026 0.000 0.988 144 E CA 1.206 57.614 56.400 0.013 0.000 0.811 144 E CB -0.487 29.218 29.700 0.007 0.000 0.746 144 E HN 0.368 nan 8.360 nan 0.000 0.466 145 D N 0.911 121.339 120.400 0.047 0.000 2.403 145 D HA 0.022 4.662 4.640 0.000 0.000 0.227 145 D C 0.256 176.657 176.300 0.167 0.000 0.995 145 D CA 0.441 54.504 54.000 0.105 0.000 0.928 145 D CB 0.123 40.965 40.800 0.071 0.000 0.887 145 D HN 0.062 nan 8.370 nan 0.000 0.529 146 S N -1.142 114.619 115.700 0.102 0.000 2.671 146 S HA 0.656 5.126 4.470 0.000 0.000 0.272 146 S C 0.656 175.299 174.600 0.072 0.000 1.174 146 S CA 0.011 58.285 58.200 0.123 0.000 1.004 146 S CB 1.664 64.910 63.200 0.076 0.000 1.077 146 S HN 0.418 nan 8.310 nan 0.000 0.553 147 G N 0.326 109.173 108.800 0.078 0.000 2.434 147 G HA2 0.087 4.047 3.960 0.000 0.000 0.671 147 G HA3 0.087 4.047 3.960 0.000 0.000 0.671 147 G C -0.388 174.543 174.900 0.052 0.000 1.280 147 G CA -0.390 44.715 45.100 0.008 0.000 0.975 147 G HN 1.044 nan 8.290 nan 0.000 0.510 148 T N -1.216 113.353 114.554 0.025 0.000 2.837 148 T HA 0.737 5.087 4.350 0.000 0.000 0.285 148 T C -0.404 174.362 174.700 0.110 0.000 0.984 148 T CA -0.241 61.941 62.100 0.136 0.000 1.049 148 T CB 1.051 70.004 68.868 0.141 0.000 0.947 148 T HN 0.773 nan 8.240 nan 0.000 0.472 149 Y N 2.042 122.451 120.300 0.182 0.000 2.621 149 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 149 Y C -0.320 175.777 175.900 0.328 0.000 1.074 149 Y CA -0.873 57.344 58.100 0.194 0.000 1.149 149 Y CB 1.840 40.373 38.460 0.123 0.000 1.302 149 Y HN 0.941 nan 8.280 nan 0.000 0.501 150 Y N -1.537 118.993 120.300 0.383 0.000 2.661 150 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 150 Y C -1.484 174.595 175.900 0.298 0.000 1.186 150 Y CA -2.203 56.060 58.100 0.273 0.000 1.137 150 Y CB 0.097 38.676 38.460 0.198 0.000 1.354 150 Y HN 0.834 nan 8.280 nan 0.000 0.469 151 c N 0.660 119.426 118.600 0.276 0.000 2.719 151 c HA 1.047 5.617 4.570 0.000 0.000 0.327 151 c C -0.124 174.094 174.090 0.212 0.000 1.238 151 c CA -0.051 56.304 56.329 0.045 0.000 1.727 151 c CB 1.280 43.584 42.510 -0.342 0.000 2.256 151 c HN 1.344 nan 8.230 nan 0.000 0.489 152 T N -0.969 113.673 114.554 0.146 0.000 2.896 152 T HA 0.939 5.289 4.350 0.000 0.000 0.297 152 T C -0.286 174.487 174.700 0.122 0.000 1.108 152 T CA 0.211 62.441 62.100 0.217 0.000 1.004 152 T CB 1.554 70.622 68.868 0.333 0.000 1.159 152 T HN 2.371 nan 8.240 nan 0.000 0.499 153 G N 0.646 109.541 108.800 0.158 0.000 2.466 153 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 153 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 153 G C -2.051 172.963 174.900 0.191 0.000 1.460 153 G CA -1.099 44.085 45.100 0.139 0.000 0.791 153 G HN 0.781 nan 8.290 nan 0.000 0.505 154 K N -0.209 120.301 120.400 0.183 0.000 2.182 154 K HA 0.666 4.986 4.320 0.000 0.000 0.262 154 K C -1.009 175.721 176.600 0.217 0.000 0.957 154 K CA -0.743 55.665 56.287 0.202 0.000 0.842 154 K CB 2.581 35.176 32.500 0.159 0.000 1.099 154 K HN 0.221 nan 8.250 nan 0.000 0.438 155 V N 3.206 123.267 119.914 0.244 0.000 2.447 155 V HA 0.205 4.325 4.120 0.000 0.000 0.292 155 V C -0.817 175.379 176.094 0.169 0.000 1.021 155 V CA -0.817 61.532 62.300 0.082 0.000 0.850 155 V CB 0.446 32.336 31.823 0.112 0.000 1.005 155 V HN 0.996 nan 8.190 nan 0.000 0.426 156 W N 4.586 125.976 121.300 0.151 0.000 4.949 156 W HA -0.273 4.387 4.660 0.000 0.000 0.380 156 W C 1.185 177.727 176.519 0.037 0.000 1.446 156 W CA 0.544 57.915 57.345 0.043 0.000 0.869 156 W CB -1.466 27.991 29.460 -0.003 0.000 2.591 156 W HN 0.825 nan 8.180 nan 0.000 1.398 157 Q N -2.894 117.041 119.800 0.225 0.000 2.282 157 Q HA -0.251 4.089 4.340 0.000 0.000 0.182 157 Q C 0.505 176.553 176.000 0.081 0.000 0.609 157 Q CA 1.777 57.652 55.803 0.120 0.000 1.397 157 Q CB -1.126 27.662 28.738 0.084 0.000 1.458 157 Q HN 0.561 nan 8.270 nan 0.000 0.852 158 L N 0.689 121.977 121.223 0.108 0.000 2.387 158 L HA 0.434 4.774 4.340 0.000 0.000 0.266 158 L C 0.294 177.096 176.870 -0.113 0.000 1.059 158 L CA -0.781 54.030 54.840 -0.048 0.000 0.801 158 L CB 0.752 42.733 42.059 -0.129 0.000 1.223 158 L HN -0.051 nan 8.230 nan 0.000 0.456 159 D N 0.071 120.255 120.400 -0.360 0.000 2.168 159 D HA 0.482 5.122 4.640 0.000 0.000 0.246 159 D C -1.190 174.720 176.300 -0.649 0.000 1.050 159 D CA 0.086 53.912 54.000 -0.290 0.000 0.857 159 D CB 1.816 42.520 40.800 -0.159 0.000 1.169 159 D HN 0.197 nan 8.370 nan 0.000 0.453 160 Y N -0.039 120.255 120.300 -0.009 0.000 2.581 160 Y HA 0.329 4.879 4.550 0.000 0.000 0.345 160 Y C 0.050 176.002 175.900 0.088 0.000 1.036 160 Y CA -0.938 57.169 58.100 0.012 0.000 1.042 160 Y CB 2.242 40.722 38.460 0.034 0.000 1.289 160 Y HN 0.193 nan 8.280 nan 0.000 0.471 161 E N 1.072 121.430 120.200 0.262 0.000 2.275 161 E HA 0.488 4.838 4.350 0.000 0.000 0.270 161 E C -1.303 175.439 176.600 0.236 0.000 0.882 161 E CA -0.756 55.786 56.400 0.237 0.000 0.758 161 E CB 1.409 31.197 29.700 0.146 0.000 1.195 161 E HN 0.655 nan 8.360 nan 0.000 0.419 162 S N 2.963 118.813 115.700 0.251 0.000 2.580 162 S HA 0.191 4.661 4.470 0.000 0.000 0.274 162 S C 0.155 174.857 174.600 0.170 0.000 1.329 162 S CA -0.758 57.565 58.200 0.206 0.000 1.036 162 S CB 0.969 64.273 63.200 0.173 0.000 0.919 162 S HN 0.520 nan 8.310 nan 0.000 0.515 163 E N 3.116 123.404 120.200 0.146 0.000 2.442 163 E HA 0.126 4.476 4.350 0.000 0.000 0.262 163 E C -1.889 174.788 176.600 0.128 0.000 1.004 163 E CA -1.247 55.228 56.400 0.124 0.000 0.928 163 E CB -0.053 29.752 29.700 0.176 0.000 0.937 163 E HN 0.537 nan 8.360 nan 0.000 0.446 164 P HA 0.018 nan 4.420 nan 0.000 0.270 164 P C -0.977 176.431 177.300 0.181 0.000 1.223 164 P CA -0.132 63.068 63.100 0.166 0.000 0.785 164 P CB 0.674 32.418 31.700 0.074 0.000 0.923 165 L N 2.497 123.859 121.223 0.232 0.000 2.438 165 L HA 0.456 4.796 4.340 0.000 0.000 0.270 165 L C -0.826 176.182 176.870 0.230 0.000 0.972 165 L CA -0.619 54.340 54.840 0.199 0.000 0.831 165 L CB 1.521 43.679 42.059 0.165 0.000 1.273 165 L HN 0.210 nan 8.230 nan 0.000 0.405 166 N N 5.456 124.264 118.700 0.180 0.000 2.479 166 N HA 0.555 5.295 4.740 0.000 0.000 0.285 166 N C -1.031 174.582 175.510 0.170 0.000 1.075 166 N CA -0.009 53.146 53.050 0.175 0.000 0.967 166 N CB 1.817 40.381 38.487 0.127 0.000 1.137 166 N HN 0.545 nan 8.380 nan 0.000 0.472 167 I N 1.045 121.735 120.570 0.201 0.000 2.499 167 I HA 0.241 4.411 4.170 0.000 0.000 0.288 167 I C -0.112 176.088 176.117 0.138 0.000 1.048 167 I CA -0.644 60.754 61.300 0.163 0.000 1.062 167 I CB 2.117 40.225 38.000 0.182 0.000 1.238 167 I HN 0.424 nan 8.210 nan 0.000 0.426 168 T N 2.944 117.556 114.554 0.096 0.000 2.887 168 T HA 0.803 5.153 4.350 0.000 0.000 0.288 168 T C -0.705 174.028 174.700 0.056 0.000 1.021 168 T CA -0.781 61.364 62.100 0.075 0.000 1.000 168 T CB 2.175 71.083 68.868 0.066 0.000 1.034 168 T HN 0.187 nan 8.240 nan 0.000 0.467 169 V N 3.114 123.055 119.914 0.046 0.000 2.638 169 V HA 0.512 4.632 4.120 0.000 0.000 0.306 169 V C -0.085 176.024 176.094 0.025 0.000 1.052 169 V CA -0.971 61.347 62.300 0.031 0.000 0.885 169 V CB 1.580 33.418 31.823 0.025 0.000 0.999 169 V HN 0.919 nan 8.190 nan 0.000 0.424 170 I N 2.768 123.350 120.570 0.020 0.000 3.210 170 I HA 0.595 4.765 4.170 0.000 0.000 0.316 170 I C -0.004 176.120 176.117 0.012 0.000 1.067 170 I CA -0.927 60.384 61.300 0.018 0.000 1.047 170 I CB 1.157 39.169 38.000 0.018 0.000 1.352 170 I HN 0.452 nan 8.210 nan 0.000 0.565 171 K N 0.952 121.359 120.400 0.011 0.000 2.477 171 K HA 0.767 5.087 4.320 0.000 0.000 0.255 171 K C -1.574 175.031 176.600 0.008 0.000 0.952 171 K CA -0.820 55.472 56.287 0.008 0.000 0.826 171 K CB 2.480 34.985 32.500 0.008 0.000 1.331 171 K HN 0.692 nan 8.250 nan 0.000 0.437 172 A N 3.193 126.017 122.820 0.005 0.000 2.410 172 A HA 0.453 4.773 4.320 0.000 0.000 0.289 172 A C -1.866 175.721 177.584 0.004 0.000 1.200 172 A CA -1.074 50.967 52.037 0.005 0.000 0.751 172 A CB -0.061 18.941 19.000 0.004 0.000 1.161 172 A HN 0.659 nan 8.150 nan 0.000 0.459 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.102 63.100 0.004 0.000 0.800 173 P CB 0.000 31.703 31.700 0.004 0.000 0.726