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 1n0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVYHDGAcPE VKPVDNFDWS QYHGKWWEVA KYPSPNGKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSRYD VIHGKEYFME GTAYPVGDSK IGKIYHSRTV GGYTRKTVFN DATA SEQUENCE VLSTDNKNYI IGYScRYDED KKGHWDHVWV LSRSMVLTGE AKTAVENYLI DATA SEQUENCE GSPVVDSQKL VYSDFSEAAc KVN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.568 176.300 0.447 0.000 2.045 1 D CA 0.000 54.253 54.000 0.421 0.000 0.868 1 D CB 0.000 40.992 40.800 0.321 0.000 0.688 2 V N 0.556 120.701 119.914 0.386 0.000 2.823 2 V HA 0.507 4.627 4.120 0.000 0.000 0.312 2 V C -1.154 174.747 176.094 -0.322 0.000 1.072 2 V CA -0.966 61.339 62.300 0.008 0.000 0.937 2 V CB 1.936 33.605 31.823 -0.258 0.000 1.013 2 V HN 0.672 nan 8.190 nan 0.000 0.430 3 Y N 3.110 122.874 120.300 -0.894 0.000 2.310 3 Y HA 0.657 5.207 4.550 0.000 0.000 0.326 3 Y C -0.215 175.041 175.900 -1.073 0.000 1.151 3 Y CA 0.064 57.379 58.100 -1.308 0.000 1.195 3 Y CB 0.869 38.375 38.460 -1.590 0.000 1.210 3 Y HN 0.766 nan 8.280 nan 0.000 0.483 4 H N 1.959 120.077 119.070 -1.587 0.000 2.980 4 H HA 0.343 4.899 4.556 0.000 0.000 0.367 4 H C -1.185 173.442 175.328 -1.168 0.000 1.206 4 H CA -1.036 54.356 56.048 -1.093 0.000 1.126 4 H CB 1.334 30.570 29.762 -0.876 0.000 1.838 4 H HN 0.585 nan 8.280 nan 0.000 0.552 5 D N 0.450 120.632 120.400 -0.363 0.000 2.294 5 D HA 0.465 5.105 4.640 0.000 0.000 0.250 5 D C 0.864 177.141 176.300 -0.039 0.000 1.058 5 D CA 0.938 54.831 54.000 -0.178 0.000 0.950 5 D CB 1.725 42.525 40.800 0.001 0.000 1.158 5 D HN 0.860 nan 8.370 nan 0.000 0.453 6 G N -0.239 108.598 108.800 0.061 0.000 2.631 6 G HA2 0.226 4.187 3.960 0.000 0.000 0.504 6 G HA3 0.226 4.187 3.960 0.000 0.000 0.504 6 G C -0.525 174.519 174.900 0.240 0.000 1.306 6 G CA -0.336 44.846 45.100 0.137 0.000 0.897 6 G HN 0.672 nan 8.290 nan 0.000 0.520 7 A N -0.970 121.946 122.820 0.159 0.000 2.304 7 A HA 0.606 4.926 4.320 0.000 0.000 0.271 7 A C 1.181 178.558 177.584 -0.344 0.000 1.091 7 A CA 0.561 52.682 52.037 0.140 0.000 0.812 7 A CB 0.238 19.361 19.000 0.204 0.000 1.056 7 A HN 1.976 nan 8.150 nan 0.000 0.489 8 c N 2.464 120.676 118.600 -0.646 0.000 2.597 8 c HA 0.294 4.864 4.570 0.000 0.000 0.412 8 c C -1.322 172.558 174.090 -0.350 0.000 1.348 8 c CA -0.299 55.578 56.329 -0.754 0.000 1.769 8 c CB -0.843 41.334 42.510 -0.554 0.000 2.641 8 c HN 0.728 nan 8.230 nan 0.000 0.612 9 P HA 0.233 nan 4.420 nan 0.000 0.274 9 P C -0.606 176.623 177.300 -0.120 0.000 1.237 9 P CA -0.190 62.803 63.100 -0.178 0.000 0.793 9 P CB 0.442 32.023 31.700 -0.199 0.000 0.977 10 E N 0.118 120.259 120.200 -0.098 0.000 2.366 10 E HA 0.464 4.814 4.350 0.000 0.000 0.266 10 E C -0.819 175.714 176.600 -0.112 0.000 1.051 10 E CA -0.862 55.492 56.400 -0.076 0.000 0.884 10 E CB 0.711 30.376 29.700 -0.058 0.000 1.006 10 E HN 0.097 nan 8.360 nan 0.000 0.417 11 V N 1.625 121.479 119.914 -0.099 0.000 3.012 11 V HA 0.331 4.451 4.120 0.000 0.000 0.307 11 V C -1.027 175.012 176.094 -0.091 0.000 1.166 11 V CA -0.988 61.231 62.300 -0.135 0.000 0.974 11 V CB 2.325 34.058 31.823 -0.151 0.000 1.040 11 V HN 0.784 nan 8.190 nan 0.000 0.428 12 K N 5.578 125.929 120.400 -0.083 0.000 2.425 12 K HA 0.581 4.901 4.320 0.000 0.000 0.259 12 K C -2.594 173.960 176.600 -0.077 0.000 0.978 12 K CA -1.504 54.744 56.287 -0.065 0.000 0.883 12 K CB 1.982 34.455 32.500 -0.044 0.000 1.110 12 K HN 0.464 nan 8.250 nan 0.000 0.436 13 P HA -0.003 nan 4.420 nan 0.000 0.274 13 P C 0.035 177.271 177.300 -0.107 0.000 1.246 13 P CA -0.591 62.431 63.100 -0.130 0.000 0.795 13 P CB 0.634 32.236 31.700 -0.164 0.000 1.006 14 V N -1.302 118.539 119.914 -0.122 0.000 2.963 14 V HA 0.138 4.258 4.120 0.000 0.000 0.306 14 V C 0.755 176.821 176.094 -0.047 0.000 1.077 14 V CA 0.150 62.407 62.300 -0.072 0.000 1.124 14 V CB -0.108 31.677 31.823 -0.063 0.000 0.987 14 V HN 0.635 nan 8.190 nan 0.000 0.487 15 D N 0.789 121.180 120.400 -0.016 0.000 2.431 15 D HA 0.061 4.701 4.640 0.000 0.000 0.213 15 D C 0.343 176.658 176.300 0.025 0.000 1.130 15 D CA 0.197 54.195 54.000 -0.003 0.000 0.834 15 D CB -0.543 40.251 40.800 -0.010 0.000 0.985 15 D HN 0.757 nan 8.370 nan 0.000 0.504 16 N N 0.272 118.997 118.700 0.042 0.000 2.599 16 N HA 0.152 4.892 4.740 0.000 0.000 0.309 16 N C -1.060 174.504 175.510 0.089 0.000 1.743 16 N CA -0.814 52.266 53.050 0.050 0.000 0.918 16 N CB -0.575 37.926 38.487 0.025 0.000 1.339 16 N HN -0.013 nan 8.380 nan 0.000 0.493 17 F N 1.409 121.330 119.950 -0.047 0.000 2.443 17 F HA 0.334 4.861 4.527 0.000 0.000 0.353 17 F C 0.145 175.945 175.800 0.001 0.000 1.101 17 F CA -0.870 57.095 58.000 -0.059 0.000 1.226 17 F CB 0.942 39.895 39.000 -0.078 0.000 1.140 17 F HN 0.089 nan 8.300 nan 0.000 0.557 18 D N 6.845 126.905 120.400 -0.567 0.000 2.473 18 D HA -0.008 4.632 4.640 0.000 0.000 0.226 18 D C 0.917 176.865 176.300 -0.587 0.000 1.089 18 D CA -0.294 53.472 54.000 -0.390 0.000 0.883 18 D CB 0.032 40.682 40.800 -0.250 0.000 1.029 18 D HN 0.776 nan 8.370 nan 0.000 0.517 19 W N 3.234 124.278 121.300 -0.428 0.000 2.325 19 W HA -0.248 4.412 4.660 0.000 0.000 0.299 19 W C 1.504 177.993 176.519 -0.051 0.000 1.215 19 W CA 1.834 59.059 57.345 -0.199 0.000 1.244 19 W CB -0.007 29.486 29.460 0.055 0.000 1.140 19 W HN 0.487 nan 8.180 nan 0.000 0.523 20 S N -0.211 115.561 115.700 0.120 0.000 2.507 20 S HA -0.155 4.315 4.470 0.000 0.000 0.235 20 S C 1.336 176.035 174.600 0.165 0.000 0.988 20 S CA 0.770 59.055 58.200 0.141 0.000 0.944 20 S CB -0.311 62.968 63.200 0.133 0.000 0.762 20 S HN 0.244 nan 8.310 nan 0.000 0.526 21 Q N -0.120 119.672 119.800 -0.014 0.000 2.360 21 Q HA 0.208 4.548 4.340 0.000 0.000 0.202 21 Q C -0.420 175.507 176.000 -0.122 0.000 0.915 21 Q CA 0.201 55.981 55.803 -0.038 0.000 0.943 21 Q CB -0.342 28.338 28.738 -0.098 0.000 1.064 21 Q HN 0.701 nan 8.270 nan 0.000 0.511 22 Y N 3.957 124.021 120.300 -0.393 0.000 2.623 22 Y HA 0.065 4.615 4.550 0.000 0.000 0.341 22 Y C -0.217 175.493 175.900 -0.317 0.000 1.292 22 Y CA -0.779 56.970 58.100 -0.584 0.000 1.840 22 Y CB -1.110 36.778 38.460 -0.954 0.000 1.865 22 Y HN 0.122 nan 8.280 nan 0.000 0.440 23 H N 0.523 119.648 119.070 0.091 0.000 3.003 23 H HA 0.575 5.131 4.556 0.000 0.000 0.327 23 H C 0.241 175.815 175.328 0.411 0.000 1.353 23 H CA -0.615 55.554 56.048 0.202 0.000 1.142 23 H CB 1.196 31.020 29.762 0.103 0.000 1.864 23 H HN 0.551 nan 8.280 nan 0.000 0.529 24 G N 1.050 110.132 108.800 0.469 0.000 2.632 24 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 24 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 24 G C -0.907 174.163 174.900 0.283 0.000 1.341 24 G CA -0.092 45.188 45.100 0.300 0.000 0.880 24 G HN 0.909 nan 8.290 nan 0.000 0.566 25 K N -0.609 119.814 120.400 0.039 0.000 2.185 25 K HA 0.609 4.929 4.320 0.000 0.000 0.269 25 K C -1.337 175.160 176.600 -0.171 0.000 0.987 25 K CA -0.840 55.408 56.287 -0.066 0.000 0.865 25 K CB 0.864 33.186 32.500 -0.298 0.000 1.090 25 K HN 0.493 nan 8.250 nan 0.000 0.450 26 W N 3.942 125.132 121.300 -0.184 0.000 2.839 26 W HA 0.367 5.027 4.660 0.000 0.000 0.334 26 W C -1.250 175.198 176.519 -0.118 0.000 1.064 26 W CA -0.382 56.920 57.345 -0.073 0.000 1.236 26 W CB 0.752 30.324 29.460 0.186 0.000 1.405 26 W HN 0.524 nan 8.180 nan 0.000 0.478 27 W N 2.053 123.574 121.300 0.368 0.000 2.261 27 W HA 0.305 4.965 4.660 0.000 0.000 0.323 27 W C 0.526 177.340 176.519 0.493 0.000 1.243 27 W CA -0.554 57.020 57.345 0.381 0.000 1.210 27 W CB 0.575 30.101 29.460 0.110 0.000 1.149 27 W HN 0.239 nan 8.180 nan 0.000 0.562 28 E N 2.140 122.803 120.200 0.772 0.000 2.052 28 E HA 0.130 4.480 4.350 0.000 0.000 0.283 28 E C 0.747 177.703 176.600 0.592 0.000 1.071 28 E CA -0.247 56.492 56.400 0.567 0.000 0.851 28 E CB 0.807 30.737 29.700 0.383 0.000 1.066 28 E HN 0.530 nan 8.360 nan 0.000 0.396 29 V N 1.760 121.983 119.914 0.515 0.000 3.354 29 V HA 0.487 4.607 4.120 0.000 0.000 0.258 29 V C 0.480 176.740 176.094 0.277 0.000 1.159 29 V CA 0.643 63.222 62.300 0.465 0.000 1.125 29 V CB -0.066 32.035 31.823 0.464 0.000 0.774 29 V HN 0.506 nan 8.190 nan 0.000 0.464 30 A N 0.479 123.406 122.820 0.178 0.000 2.604 30 A HA 0.822 5.142 4.320 0.000 0.000 0.295 30 A C -0.849 176.726 177.584 -0.015 0.000 1.067 30 A CA -0.405 51.606 52.037 -0.043 0.000 0.683 30 A CB 1.657 20.537 19.000 -0.200 0.000 1.281 30 A HN 0.684 nan 8.150 nan 0.000 0.407 31 K N 0.458 120.807 120.400 -0.085 0.000 2.711 31 K HA 0.459 4.779 4.320 0.000 0.000 0.294 31 K C -1.444 175.151 176.600 -0.009 0.000 1.037 31 K CA -0.947 55.297 56.287 -0.072 0.000 0.858 31 K CB 0.646 33.177 32.500 0.051 0.000 1.521 31 K HN 0.585 nan 8.250 nan 0.000 0.386 32 Y N 1.278 121.442 120.300 -0.226 0.000 2.480 32 Y HA 0.119 4.669 4.550 0.000 0.000 0.338 32 Y C -1.543 174.297 175.900 -0.100 0.000 1.220 32 Y CA -1.846 56.184 58.100 -0.117 0.000 1.430 32 Y CB 0.668 39.127 38.460 -0.002 0.000 1.311 32 Y HN 0.406 nan 8.280 nan 0.000 0.575 33 P HA 0.065 nan 4.420 nan 0.000 0.274 33 P C -1.114 176.054 177.300 -0.220 0.000 1.260 33 P CA -0.210 62.502 63.100 -0.647 0.000 0.793 33 P CB 0.972 32.226 31.700 -0.744 0.000 1.048 34 S N -0.330 115.240 115.700 -0.217 0.000 2.599 34 S HA 0.608 5.078 4.470 0.000 0.000 0.294 34 S C -2.582 172.090 174.600 0.120 0.000 1.094 34 S CA -1.241 56.977 58.200 0.029 0.000 0.931 34 S CB 1.023 64.232 63.200 0.015 0.000 1.093 34 S HN 0.352 nan 8.310 nan 0.000 0.488 35 P HA 0.339 nan 4.420 nan 0.000 0.272 35 P C -0.364 177.002 177.300 0.110 0.000 1.223 35 P CA -0.037 63.138 63.100 0.125 0.000 0.784 35 P CB -0.016 31.757 31.700 0.121 0.000 0.923 36 N N 0.324 119.087 118.700 0.104 0.000 2.782 36 N HA -0.186 4.554 4.740 0.000 0.000 0.251 36 N C 0.783 176.341 175.510 0.081 0.000 1.101 36 N CA 0.627 53.720 53.050 0.072 0.000 0.764 36 N CB -1.617 36.891 38.487 0.036 0.000 1.122 36 N HN 0.873 nan 8.380 nan 0.000 0.561 37 G N 0.258 109.147 108.800 0.149 0.000 2.162 37 G HA2 -0.395 3.565 3.960 0.000 0.000 0.260 37 G HA3 -0.395 3.565 3.960 0.000 0.000 0.260 37 G C 0.185 175.070 174.900 -0.025 0.000 0.976 37 G CA 0.703 45.834 45.100 0.051 0.000 0.655 37 G HN 0.464 nan 8.290 nan 0.000 0.533 38 K N 0.435 120.893 120.400 0.097 0.000 2.480 38 K HA 0.458 4.778 4.320 0.000 0.000 0.241 38 K C -0.216 176.419 176.600 0.059 0.000 1.261 38 K CA -0.223 56.065 56.287 0.001 0.000 1.193 38 K CB -0.482 31.982 32.500 -0.060 0.000 1.598 38 K HN 0.696 nan 8.250 nan 0.000 0.278 39 Y N -2.953 117.294 120.300 -0.089 0.000 2.641 39 Y HA 0.520 5.070 4.550 0.000 0.000 0.333 39 Y C -0.595 175.234 175.900 -0.118 0.000 1.174 39 Y CA -1.099 56.944 58.100 -0.096 0.000 1.057 39 Y CB 1.028 39.467 38.460 -0.034 0.000 1.322 39 Y HN 0.181 nan 8.280 nan 0.000 0.457 40 G N 2.307 110.985 108.800 -0.205 0.000 2.897 40 G HA2 0.125 4.085 3.960 0.000 0.000 0.392 40 G HA3 0.125 4.085 3.960 0.000 0.000 0.392 40 G C -1.276 173.635 174.900 0.018 0.000 1.263 40 G CA -1.028 44.058 45.100 -0.023 0.000 1.185 40 G HN 0.745 nan 8.290 nan 0.000 0.573 41 K N 0.451 120.813 120.400 -0.063 0.000 2.646 41 K HA 0.424 4.744 4.320 0.000 0.000 0.206 41 K C -0.118 176.321 176.600 -0.269 0.000 1.069 41 K CA -0.200 56.011 56.287 -0.126 0.000 1.067 41 K CB 1.101 33.537 32.500 -0.107 0.000 0.807 41 K HN 0.515 nan 8.250 nan 0.000 0.482 42 c N 0.608 119.153 118.600 -0.092 0.000 3.430 42 c HA 0.575 5.145 4.570 0.000 0.000 0.268 42 c C -0.166 174.142 174.090 0.364 0.000 1.101 42 c CA -0.366 56.022 56.329 0.099 0.000 1.286 42 c CB -0.441 42.208 42.510 0.231 0.000 1.795 42 c HN 0.623 nan 8.230 nan 0.000 0.569 43 G N 2.462 111.559 108.800 0.495 0.000 2.680 43 G HA2 0.873 4.833 3.960 0.000 0.000 0.290 43 G HA3 0.873 4.833 3.960 0.000 0.000 0.290 43 G C -1.517 173.797 174.900 0.690 0.000 1.355 43 G CA -0.447 44.885 45.100 0.388 0.000 0.903 43 G HN 1.117 nan 8.290 nan 0.000 0.474 44 W N -1.236 120.242 121.300 0.296 0.000 2.989 44 W HA 0.811 5.471 4.660 0.000 0.000 0.344 44 W C -0.962 175.605 176.519 0.079 0.000 1.233 44 W CA -1.335 56.106 57.345 0.161 0.000 1.187 44 W CB 1.123 30.522 29.460 -0.101 0.000 1.443 44 W HN 1.090 nan 8.180 nan 0.000 0.573 45 A N 1.238 124.186 122.820 0.213 0.000 2.386 45 A HA 0.789 5.109 4.320 0.000 0.000 0.311 45 A C -1.224 176.328 177.584 -0.053 0.000 1.068 45 A CA -0.814 51.179 52.037 -0.073 0.000 0.743 45 A CB 1.690 20.499 19.000 -0.318 0.000 1.258 45 A HN 0.632 nan 8.150 nan 0.000 0.429 46 E N 0.700 120.836 120.200 -0.107 0.000 2.222 46 E HA 0.464 4.814 4.350 0.000 0.000 0.267 46 E C -1.830 174.632 176.600 -0.230 0.000 0.884 46 E CA -0.290 56.084 56.400 -0.043 0.000 0.764 46 E CB 2.089 31.919 29.700 0.215 0.000 1.169 46 E HN 0.654 nan 8.360 nan 0.000 0.413 47 Y N 0.655 121.011 120.300 0.093 0.000 2.352 47 Y HA 0.362 4.912 4.550 0.000 0.000 0.339 47 Y C 0.136 176.051 175.900 0.026 0.000 0.992 47 Y CA -0.625 57.456 58.100 -0.032 0.000 1.100 47 Y CB 2.205 40.563 38.460 -0.171 0.000 1.192 47 Y HN 0.281 nan 8.280 nan 0.000 0.458 48 T N 5.205 119.859 114.554 0.166 0.000 2.879 48 T HA 0.322 4.672 4.350 0.000 0.000 0.290 48 T C -2.842 171.928 174.700 0.116 0.000 0.993 48 T CA -1.832 60.348 62.100 0.133 0.000 0.975 48 T CB 1.585 70.520 68.868 0.112 0.000 0.981 48 T HN 0.211 nan 8.240 nan 0.000 0.439 49 P HA 0.154 nan 4.420 nan 0.000 0.265 49 P C -0.392 176.981 177.300 0.121 0.000 1.187 49 P CA 0.105 63.285 63.100 0.133 0.000 0.766 49 P CB 0.509 32.280 31.700 0.119 0.000 0.820 50 E N 2.500 122.783 120.200 0.139 0.000 2.923 50 E HA 0.415 4.765 4.350 0.000 0.000 0.266 50 E C 0.495 177.155 176.600 0.101 0.000 1.157 50 E CA -0.303 56.159 56.400 0.103 0.000 0.795 50 E CB -0.234 29.523 29.700 0.095 0.000 1.454 50 E HN 0.649 nan 8.360 nan 0.000 0.386 51 G N 3.567 112.419 108.800 0.087 0.000 2.556 51 G HA2 -0.435 3.525 3.960 0.000 0.000 0.283 51 G HA3 -0.435 3.525 3.960 0.000 0.000 0.283 51 G C 0.558 175.522 174.900 0.108 0.000 1.177 51 G CA 0.489 45.632 45.100 0.072 0.000 0.978 51 G HN 0.475 nan 8.290 nan 0.000 0.554 52 K N 1.197 121.642 120.400 0.075 0.000 2.365 52 K HA 0.351 4.671 4.320 0.000 0.000 0.199 52 K C 1.605 178.321 176.600 0.194 0.000 1.045 52 K CA 1.375 57.711 56.287 0.082 0.000 0.962 52 K CB -0.322 32.171 32.500 -0.013 0.000 0.759 52 K HN 0.436 nan 8.250 nan 0.000 0.469 53 S N -0.130 115.706 115.700 0.226 0.000 2.713 53 S HA 0.505 4.975 4.470 0.000 0.000 0.277 53 S C -0.269 174.597 174.600 0.443 0.000 1.168 53 S CA -0.948 57.490 58.200 0.397 0.000 0.994 53 S CB 1.430 64.804 63.200 0.290 0.000 1.054 53 S HN -0.107 nan 8.310 nan 0.000 0.555 54 V N 1.478 121.663 119.914 0.451 0.000 2.540 54 V HA 0.399 4.519 4.120 0.000 0.000 0.302 54 V C -0.098 176.096 176.094 0.166 0.000 1.035 54 V CA -0.825 61.599 62.300 0.207 0.000 0.873 54 V CB 1.796 33.562 31.823 -0.097 0.000 0.992 54 V HN 0.710 nan 8.190 nan 0.000 0.428 55 K N 3.285 123.758 120.400 0.123 0.000 2.276 55 K HA 0.534 4.855 4.320 0.000 0.000 0.283 55 K C -1.129 175.518 176.600 0.078 0.000 1.044 55 K CA -0.292 56.049 56.287 0.090 0.000 0.944 55 K CB 1.264 33.811 32.500 0.079 0.000 1.012 55 K HN 0.485 nan 8.250 nan 0.000 0.472 56 V N 3.778 123.712 119.914 0.033 0.000 2.334 56 V HA 0.182 4.302 4.120 0.000 0.000 0.281 56 V C -0.683 175.318 176.094 -0.155 0.000 1.016 56 V CA -0.640 61.636 62.300 -0.040 0.000 0.832 56 V CB 1.366 33.217 31.823 0.047 0.000 0.999 56 V HN 0.744 nan 8.190 nan 0.000 0.439 57 S N 5.810 121.399 115.700 -0.185 0.000 2.474 57 S HA 0.627 5.098 4.470 0.000 0.000 0.321 57 S C -0.191 174.198 174.600 -0.352 0.000 1.080 57 S CA -0.752 57.312 58.200 -0.227 0.000 1.106 57 S CB 1.017 64.281 63.200 0.107 0.000 0.984 57 S HN 0.672 nan 8.310 nan 0.000 0.464 58 R N 1.859 122.026 120.500 -0.556 0.000 2.514 58 R HA 0.579 4.919 4.340 0.000 0.000 0.301 58 R C -1.490 174.457 176.300 -0.588 0.000 0.962 58 R CA -0.551 55.266 56.100 -0.472 0.000 0.882 58 R CB 1.319 31.380 30.300 -0.399 0.000 1.143 58 R HN 0.572 nan 8.270 nan 0.000 0.452 59 Y N 0.287 120.307 120.300 -0.466 0.000 2.462 59 Y HA 0.400 4.950 4.550 0.000 0.000 0.346 59 Y C -0.286 175.311 175.900 -0.505 0.000 0.976 59 Y CA -0.786 56.988 58.100 -0.543 0.000 1.044 59 Y CB 2.361 40.151 38.460 -1.117 0.000 1.230 59 Y HN 0.384 nan 8.280 nan 0.000 0.455 60 D N 1.286 121.631 120.400 -0.091 0.000 2.857 60 D HA 0.456 5.096 4.640 0.000 0.000 0.227 60 D C -1.483 174.885 176.300 0.114 0.000 1.192 60 D CA -0.379 53.623 54.000 0.002 0.000 0.857 60 D CB 3.231 44.050 40.800 0.031 0.000 1.645 60 D HN 0.220 nan 8.370 nan 0.000 0.482 61 V N 3.284 123.269 119.914 0.118 0.000 2.370 61 V HA 0.468 4.588 4.120 0.000 0.000 0.283 61 V C 0.195 176.347 176.094 0.097 0.000 1.023 61 V CA -0.487 61.898 62.300 0.142 0.000 0.857 61 V CB 1.251 33.160 31.823 0.142 0.000 0.985 61 V HN 0.363 nan 8.190 nan 0.000 0.443 62 I N 4.856 125.519 120.570 0.154 0.000 2.411 62 I HA 0.451 4.621 4.170 0.000 0.000 0.284 62 I C 0.027 176.181 176.117 0.061 0.000 1.012 62 I CA -0.749 60.553 61.300 0.002 0.000 1.119 62 I CB 1.096 39.090 38.000 -0.010 0.000 1.261 62 I HN 0.676 nan 8.210 nan 0.000 0.448 63 H N 5.188 124.286 119.070 0.046 0.000 2.415 63 H HA -0.207 4.349 4.556 0.000 0.000 0.323 63 H C 1.361 176.722 175.328 0.056 0.000 1.035 63 H CA 1.088 57.158 56.048 0.036 0.000 1.098 63 H CB -0.994 28.776 29.762 0.013 0.000 1.575 63 H HN 1.149 nan 8.280 nan 0.000 0.387 64 G N -0.466 108.413 108.800 0.133 0.000 2.253 64 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 64 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 64 G C 0.423 175.367 174.900 0.073 0.000 0.998 64 G CA 0.762 45.920 45.100 0.098 0.000 0.621 64 G HN 0.685 nan 8.290 nan 0.000 0.524 65 K N 1.255 121.710 120.400 0.092 0.000 2.138 65 K HA 0.591 4.911 4.320 0.000 0.000 0.263 65 K C -0.088 176.474 176.600 -0.064 0.000 0.965 65 K CA -0.565 55.714 56.287 -0.014 0.000 0.868 65 K CB 0.806 33.298 32.500 -0.013 0.000 1.083 65 K HN 0.278 nan 8.250 nan 0.000 0.443 66 E N 2.613 122.701 120.200 -0.187 0.000 2.227 66 E HA 0.173 4.523 4.350 0.000 0.000 0.282 66 E C -1.239 175.132 176.600 -0.382 0.000 1.015 66 E CA -0.517 55.809 56.400 -0.123 0.000 0.823 66 E CB 0.859 30.533 29.700 -0.043 0.000 1.081 66 E HN 0.394 nan 8.360 nan 0.000 0.396 67 Y N 1.551 121.870 120.300 0.032 0.000 2.468 67 Y HA 0.462 5.012 4.550 0.000 0.000 0.342 67 Y C -0.665 175.264 175.900 0.048 0.000 1.021 67 Y CA -1.009 57.105 58.100 0.023 0.000 1.079 67 Y CB 1.273 39.715 38.460 -0.030 0.000 1.226 67 Y HN 0.442 nan 8.280 nan 0.000 0.460 68 F N 4.764 124.689 119.950 -0.042 0.000 2.556 68 F HA 0.735 5.262 4.527 0.000 0.000 0.314 68 F C -1.471 174.211 175.800 -0.198 0.000 1.106 68 F CA -1.441 56.419 58.000 -0.233 0.000 0.911 68 F CB 1.768 40.647 39.000 -0.203 0.000 1.190 68 F HN 0.408 nan 8.300 nan 0.000 0.448 69 M N 6.608 125.687 119.600 -0.868 0.000 2.213 69 M HA 0.424 4.904 4.480 0.000 0.000 0.286 69 M C -1.964 173.814 176.300 -0.871 0.000 1.008 69 M CA -0.451 54.437 55.300 -0.687 0.000 0.937 69 M CB 1.565 33.926 32.600 -0.398 0.000 1.600 69 M HN 0.682 nan 8.290 nan 0.000 0.450 70 E N 2.942 122.696 120.200 -0.744 0.000 2.299 70 E HA 0.984 5.334 4.350 0.000 0.000 0.265 70 E C -0.369 176.091 176.600 -0.234 0.000 0.911 70 E CA -1.320 54.778 56.400 -0.504 0.000 0.789 70 E CB 2.223 31.632 29.700 -0.486 0.000 1.246 70 E HN 0.909 nan 8.360 nan 0.000 0.427 71 G N 0.069 108.768 108.800 -0.168 0.000 2.489 71 G HA2 0.466 4.426 3.960 0.000 0.000 0.305 71 G HA3 0.466 4.426 3.960 0.000 0.000 0.305 71 G C -1.327 173.448 174.900 -0.208 0.000 1.311 71 G CA -0.668 44.264 45.100 -0.280 0.000 0.813 71 G HN 0.429 nan 8.290 nan 0.000 0.480 72 T N 0.126 114.550 114.554 -0.217 0.000 2.856 72 T HA 0.750 5.100 4.350 0.000 0.000 0.283 72 T C -0.143 174.639 174.700 0.137 0.000 1.008 72 T CA 0.232 62.357 62.100 0.042 0.000 0.997 72 T CB 1.562 70.502 68.868 0.121 0.000 0.992 72 T HN 1.248 nan 8.240 nan 0.000 0.454 73 A N 2.803 125.828 122.820 0.341 0.000 2.350 73 A HA 0.912 5.232 4.320 0.000 0.000 0.324 73 A C -1.477 176.508 177.584 0.668 0.000 1.118 73 A CA -0.825 51.498 52.037 0.478 0.000 0.783 73 A CB 0.785 20.201 19.000 0.693 0.000 1.236 73 A HN 0.908 nan 8.150 nan 0.000 0.457 74 Y N -0.862 119.721 120.300 0.471 0.000 2.552 74 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 74 Y C -3.304 172.656 175.900 0.101 0.000 1.094 74 Y CA -3.072 55.200 58.100 0.286 0.000 1.028 74 Y CB 0.637 39.192 38.460 0.158 0.000 1.321 74 Y HN 0.412 nan 8.280 nan 0.000 0.456 75 P HA 0.056 nan 4.420 nan 0.000 0.269 75 P C 0.772 178.017 177.300 -0.091 0.000 1.209 75 P CA -0.245 62.748 63.100 -0.178 0.000 0.776 75 P CB 1.343 32.872 31.700 -0.286 0.000 0.876 76 V N 1.470 121.214 119.914 -0.282 0.000 2.427 76 V HA -0.048 4.072 4.120 0.000 0.000 0.248 76 V C 1.590 177.639 176.094 -0.077 0.000 1.051 76 V CA 2.693 64.815 62.300 -0.298 0.000 1.048 76 V CB -1.145 30.345 31.823 -0.555 0.000 0.666 76 V HN 0.866 nan 8.190 nan 0.000 0.456 77 G N -0.805 107.932 108.800 -0.106 0.000 3.193 77 G HA2 0.184 4.144 3.960 0.000 0.000 0.186 77 G HA3 0.184 4.144 3.960 0.000 0.000 0.186 77 G C -0.972 173.880 174.900 -0.079 0.000 1.536 77 G CA 0.349 45.413 45.100 -0.061 0.000 0.943 77 G HN 0.373 nan 8.290 nan 0.000 0.781 78 D N 0.310 120.667 120.400 -0.071 0.000 2.308 78 D HA 0.342 4.982 4.640 0.000 0.000 0.251 78 D C 1.738 177.996 176.300 -0.070 0.000 1.127 78 D CA 0.561 54.522 54.000 -0.066 0.000 0.876 78 D CB 1.631 42.407 40.800 -0.041 0.000 1.176 78 D HN 0.254 nan 8.370 nan 0.000 0.446 79 S N 3.140 118.787 115.700 -0.089 0.000 2.500 79 S HA -0.167 4.303 4.470 0.000 0.000 0.239 79 S C 1.387 176.074 174.600 0.145 0.000 0.989 79 S CA 0.661 58.830 58.200 -0.052 0.000 0.951 79 S CB -0.226 62.859 63.200 -0.192 0.000 0.759 79 S HN 0.557 nan 8.310 nan 0.000 0.523 80 K N -0.126 120.323 120.400 0.083 0.000 2.365 80 K HA 0.246 4.566 4.320 0.000 0.000 0.197 80 K C -0.381 176.275 176.600 0.093 0.000 1.042 80 K CA 0.255 56.612 56.287 0.117 0.000 0.987 80 K CB -0.037 32.495 32.500 0.054 0.000 0.779 80 K HN 0.396 nan 8.250 nan 0.000 0.484 81 I N 0.399 120.979 120.570 0.016 0.000 2.331 81 I HA 0.102 4.272 4.170 0.000 0.000 0.292 81 I C 0.853 176.895 176.117 -0.125 0.000 0.998 81 I CA -0.152 61.117 61.300 -0.052 0.000 1.267 81 I CB 1.690 39.644 38.000 -0.077 0.000 1.386 81 I HN -0.056 nan 8.210 nan 0.000 0.476 82 G N 6.180 114.856 108.800 -0.207 0.000 3.541 82 G HA2 0.124 4.084 3.960 0.000 0.000 0.253 82 G HA3 0.124 4.084 3.960 0.000 0.000 0.253 82 G C 0.210 174.858 174.900 -0.419 0.000 1.017 82 G CA -0.273 44.568 45.100 -0.433 0.000 1.832 82 G HN 0.509 nan 8.290 nan 0.000 0.649 83 K N 1.283 121.463 120.400 -0.367 0.000 2.450 83 K HA 0.602 4.922 4.320 0.000 0.000 0.257 83 K C -0.957 175.336 176.600 -0.511 0.000 0.953 83 K CA -0.623 55.424 56.287 -0.401 0.000 0.844 83 K CB 0.987 33.317 32.500 -0.284 0.000 1.103 83 K HN 0.156 nan 8.250 nan 0.000 0.429 84 I N 3.384 123.505 120.570 -0.749 0.000 2.730 84 I HA 0.293 4.463 4.170 0.000 0.000 0.298 84 I C -1.022 174.658 176.117 -0.728 0.000 1.089 84 I CA -1.234 59.608 61.300 -0.765 0.000 1.041 84 I CB 1.617 39.046 38.000 -0.951 0.000 1.235 84 I HN 0.463 nan 8.210 nan 0.000 0.423 85 Y N 3.633 123.696 120.300 -0.395 0.000 2.316 85 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 85 Y C 0.354 176.229 175.900 -0.041 0.000 1.083 85 Y CA -0.118 57.796 58.100 -0.309 0.000 1.206 85 Y CB 0.405 38.453 38.460 -0.687 0.000 1.195 85 Y HN 0.399 nan 8.280 nan 0.000 0.497 86 H N 2.471 121.736 119.070 0.325 0.000 2.459 86 H HA 0.526 5.082 4.556 0.000 0.000 0.332 86 H C -1.032 174.365 175.328 0.116 0.000 1.094 86 H CA -0.394 55.818 56.048 0.273 0.000 1.224 86 H CB 1.583 31.483 29.762 0.229 0.000 1.449 86 H HN 0.679 nan 8.280 nan 0.000 0.484 87 S N 5.127 120.642 115.700 -0.309 0.000 2.538 87 S HA 0.539 5.010 4.470 0.000 0.000 0.288 87 S C -0.790 173.630 174.600 -0.301 0.000 1.108 87 S CA -1.070 57.019 58.200 -0.184 0.000 0.971 87 S CB 2.480 65.668 63.200 -0.020 0.000 1.041 87 S HN 0.848 nan 8.310 nan 0.000 0.483 88 R N 1.644 122.041 120.500 -0.172 0.000 2.538 88 R HA 0.597 4.937 4.340 0.000 0.000 0.292 88 R C -1.553 174.676 176.300 -0.119 0.000 1.008 88 R CA -0.219 55.795 56.100 -0.143 0.000 0.896 88 R CB 1.878 32.146 30.300 -0.053 0.000 1.187 88 R HN 0.688 nan 8.270 nan 0.000 0.440 89 T N 3.767 118.267 114.554 -0.090 0.000 2.792 89 T HA 0.443 4.793 4.350 0.000 0.000 0.280 89 T C -1.102 173.581 174.700 -0.030 0.000 0.990 89 T CA -0.484 61.576 62.100 -0.067 0.000 0.960 89 T CB 1.512 70.352 68.868 -0.046 0.000 0.939 89 T HN 0.301 nan 8.240 nan 0.000 0.439 90 V N 3.469 123.388 119.914 0.008 0.000 2.443 90 V HA 0.697 4.817 4.120 0.000 0.000 0.293 90 V C 1.035 177.171 176.094 0.070 0.000 1.021 90 V CA -0.041 62.283 62.300 0.040 0.000 0.848 90 V CB 0.715 32.575 31.823 0.062 0.000 0.998 90 V HN 1.207 nan 8.190 nan 0.000 0.424 91 G N 4.902 113.730 108.800 0.048 0.000 2.651 91 G HA2 -0.230 3.731 3.960 0.000 0.000 0.315 91 G HA3 -0.230 3.731 3.960 0.000 0.000 0.315 91 G C 0.924 175.859 174.900 0.058 0.000 1.258 91 G CA 0.419 45.548 45.100 0.048 0.000 1.002 91 G HN 1.631 nan 8.290 nan 0.000 0.551 92 G N -0.901 107.943 108.800 0.073 0.000 3.440 92 G HA2 0.427 4.387 3.960 0.000 0.000 0.263 92 G HA3 0.427 4.387 3.960 0.000 0.000 0.263 92 G C -0.167 174.822 174.900 0.149 0.000 1.236 92 G CA 0.770 45.917 45.100 0.079 0.000 0.927 92 G HN 0.865 nan 8.290 nan 0.000 0.530 93 Y N 1.542 121.837 120.300 -0.008 0.000 2.338 93 Y HA 0.545 5.095 4.550 0.000 0.000 0.328 93 Y C -0.414 175.481 175.900 -0.008 0.000 0.965 93 Y CA -1.262 56.833 58.100 -0.008 0.000 1.208 93 Y CB 1.378 39.832 38.460 -0.010 0.000 1.132 93 Y HN -0.058 nan 8.280 nan 0.000 0.469 94 T N 7.057 121.443 114.554 -0.280 0.000 2.824 94 T HA 0.583 4.933 4.350 0.000 0.000 0.280 94 T C -0.484 173.929 174.700 -0.478 0.000 0.995 94 T CA -0.806 61.109 62.100 -0.309 0.000 1.009 94 T CB 0.835 69.617 68.868 -0.143 0.000 0.955 94 T HN 0.476 nan 8.240 nan 0.000 0.452 95 R N 2.131 122.402 120.500 -0.382 0.000 2.437 95 R HA 0.511 4.851 4.340 0.000 0.000 0.310 95 R C -0.532 175.712 176.300 -0.093 0.000 0.955 95 R CA -0.845 55.098 56.100 -0.261 0.000 0.851 95 R CB 1.986 32.147 30.300 -0.232 0.000 1.161 95 R HN 0.444 nan 8.270 nan 0.000 0.446 96 K N 1.930 122.306 120.400 -0.040 0.000 2.413 96 K HA 0.348 4.668 4.320 0.000 0.000 0.257 96 K C -1.312 175.359 176.600 0.119 0.000 0.946 96 K CA -0.318 55.981 56.287 0.020 0.000 0.823 96 K CB 1.790 34.246 32.500 -0.073 0.000 1.109 96 K HN 0.434 nan 8.250 nan 0.000 0.427 97 T N 2.585 117.270 114.554 0.218 0.000 2.848 97 T HA 0.262 4.612 4.350 0.000 0.000 0.285 97 T C -0.736 174.152 174.700 0.314 0.000 0.995 97 T CA -0.650 61.593 62.100 0.238 0.000 0.970 97 T CB 1.567 70.551 68.868 0.193 0.000 0.976 97 T HN 0.271 nan 8.240 nan 0.000 0.441 98 V N 4.984 125.030 119.914 0.221 0.000 2.555 98 V HA 0.498 4.618 4.120 0.000 0.000 0.286 98 V C -0.186 176.006 176.094 0.165 0.000 1.044 98 V CA -0.171 62.160 62.300 0.053 0.000 1.026 98 V CB -0.355 31.436 31.823 -0.053 0.000 0.981 98 V HN 0.808 nan 8.190 nan 0.000 0.480 99 F N 3.650 123.608 119.950 0.014 0.000 2.631 99 F HA 0.705 5.232 4.527 0.000 0.000 0.328 99 F C -0.375 175.404 175.800 -0.034 0.000 1.067 99 F CA -1.206 56.828 58.000 0.055 0.000 0.969 99 F CB 1.686 40.831 39.000 0.241 0.000 1.332 99 F HN 0.332 nan 8.300 nan 0.000 0.490 100 N N 0.948 119.709 118.700 0.102 0.000 2.284 100 N HA 0.403 5.143 4.740 0.000 0.000 0.300 100 N C -1.655 173.788 175.510 -0.112 0.000 1.047 100 N CA -0.628 52.364 53.050 -0.096 0.000 0.821 100 N CB 2.827 41.297 38.487 -0.029 0.000 1.337 100 N HN 0.446 nan 8.380 nan 0.000 0.482 101 V N 3.370 123.121 119.914 -0.272 0.000 2.389 101 V HA 0.135 4.255 4.120 0.000 0.000 0.264 101 V C 1.603 177.524 176.094 -0.289 0.000 1.049 101 V CA -0.146 61.958 62.300 -0.328 0.000 0.932 101 V CB 0.520 32.009 31.823 -0.557 0.000 1.011 101 V HN 0.609 nan 8.190 nan 0.000 0.475 102 L N 3.153 124.193 121.223 -0.305 0.000 2.209 102 L HA 0.203 4.543 4.340 0.000 0.000 0.207 102 L C 0.995 177.596 176.870 -0.447 0.000 1.094 102 L CA 0.877 55.526 54.840 -0.318 0.000 0.790 102 L CB 0.225 42.077 42.059 -0.345 0.000 0.932 102 L HN 0.672 nan 8.230 nan 0.000 0.447 103 S N -1.593 113.839 115.700 -0.446 0.000 2.542 103 S HA 0.532 5.002 4.470 0.000 0.000 0.276 103 S C -0.861 173.616 174.600 -0.206 0.000 1.148 103 S CA -0.403 57.585 58.200 -0.353 0.000 0.886 103 S CB 1.980 64.800 63.200 -0.633 0.000 1.109 103 S HN 0.063 nan 8.310 nan 0.000 0.458 104 T N 1.141 115.546 114.554 -0.248 0.000 2.786 104 T HA 0.471 4.821 4.350 0.000 0.000 0.316 104 T C -1.618 172.770 174.700 -0.520 0.000 1.503 104 T CA -0.269 61.495 62.100 -0.559 0.000 1.019 104 T CB 1.459 70.194 68.868 -0.222 0.000 1.415 104 T HN 0.730 nan 8.240 nan 0.000 0.496 105 D N 1.316 121.321 120.400 -0.658 0.000 2.479 105 D HA 0.192 4.833 4.640 0.000 0.000 0.218 105 D C 0.424 176.652 176.300 -0.120 0.000 1.177 105 D CA -0.280 53.584 54.000 -0.226 0.000 0.830 105 D CB -0.262 40.501 40.800 -0.062 0.000 1.014 105 D HN 0.557 nan 8.370 nan 0.000 0.503 106 N N 0.805 119.424 118.700 -0.136 0.000 2.708 106 N HA -0.239 4.501 4.740 0.000 0.000 0.251 106 N C 0.723 176.242 175.510 0.015 0.000 1.123 106 N CA 1.660 54.662 53.050 -0.080 0.000 0.739 106 N CB -0.871 37.548 38.487 -0.113 0.000 1.113 106 N HN 0.759 nan 8.380 nan 0.000 0.561 107 K N -3.329 117.116 120.400 0.076 0.000 2.824 107 K HA 0.186 4.506 4.320 0.000 0.000 0.178 107 K C 0.761 177.406 176.600 0.075 0.000 1.749 107 K CA -0.258 56.080 56.287 0.086 0.000 1.342 107 K CB 0.212 32.731 32.500 0.032 0.000 1.902 107 K HN -0.085 nan 8.250 nan 0.000 0.618 108 N N -0.016 118.775 118.700 0.150 0.000 2.460 108 N HA 0.122 4.862 4.740 0.000 0.000 0.193 108 N C -0.358 175.423 175.510 0.451 0.000 1.080 108 N CA 0.482 53.649 53.050 0.196 0.000 0.869 108 N CB 0.598 39.232 38.487 0.244 0.000 1.201 108 N HN 0.314 nan 8.380 nan 0.000 0.457 109 Y N -0.759 119.782 120.300 0.401 0.000 2.562 109 Y HA 0.756 5.306 4.550 0.000 0.000 0.345 109 Y C -1.363 174.712 175.900 0.292 0.000 1.045 109 Y CA -1.216 57.134 58.100 0.418 0.000 1.028 109 Y CB 1.228 39.831 38.460 0.237 0.000 1.297 109 Y HN -0.276 nan 8.280 nan 0.000 0.463 110 I N 4.125 124.853 120.570 0.262 0.000 2.534 110 I HA 0.417 4.587 4.170 0.000 0.000 0.288 110 I C -1.107 175.055 176.117 0.076 0.000 1.077 110 I CA -0.774 60.531 61.300 0.007 0.000 1.051 110 I CB 2.230 40.142 38.000 -0.148 0.000 1.234 110 I HN 0.599 nan 8.210 nan 0.000 0.425 111 I N 4.928 125.463 120.570 -0.058 0.000 2.362 111 I HA 0.527 4.697 4.170 0.000 0.000 0.289 111 I C 0.452 176.287 176.117 -0.470 0.000 0.994 111 I CA -0.346 60.825 61.300 -0.214 0.000 1.158 111 I CB 1.802 39.683 38.000 -0.198 0.000 1.315 111 I HN 0.638 nan 8.210 nan 0.000 0.451 112 G N 4.861 113.080 108.800 -0.968 0.000 2.454 112 G HA2 0.595 4.555 3.960 0.000 0.000 0.329 112 G HA3 0.595 4.555 3.960 0.000 0.000 0.329 112 G C -2.054 171.962 174.900 -1.473 0.000 1.177 112 G CA -0.363 43.920 45.100 -1.362 0.000 0.951 112 G HN 0.490 nan 8.290 nan 0.000 0.485 113 Y N 0.011 119.691 120.300 -1.034 0.000 2.513 113 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 113 Y C -0.616 175.205 175.900 -0.133 0.000 1.055 113 Y CA -0.891 56.863 58.100 -0.577 0.000 1.020 113 Y CB 2.384 40.645 38.460 -0.331 0.000 1.301 113 Y HN 0.712 nan 8.280 nan 0.000 0.453 114 S N 3.968 119.292 115.700 -0.627 0.000 2.549 114 S HA 0.760 5.230 4.470 0.000 0.000 0.280 114 S C -1.868 172.394 174.600 -0.564 0.000 1.109 114 S CA -0.474 57.563 58.200 -0.272 0.000 0.905 114 S CB 1.199 64.476 63.200 0.129 0.000 1.081 114 S HN 0.891 nan 8.310 nan 0.000 0.477 115 c N 4.257 122.707 118.600 -0.249 0.000 2.698 115 c HA 0.901 5.471 4.570 0.000 0.000 0.309 115 c C -1.177 172.902 174.090 -0.019 0.000 1.186 115 c CA -0.558 55.687 56.329 -0.139 0.000 1.474 115 c CB 0.912 43.359 42.510 -0.104 0.000 2.020 115 c HN 1.073 nan 8.230 nan 0.000 0.474 116 R N 3.628 124.160 120.500 0.054 0.000 2.673 116 R HA 0.583 4.923 4.340 0.000 0.000 0.281 116 R C -1.914 174.471 176.300 0.142 0.000 0.991 116 R CA -0.570 55.599 56.100 0.115 0.000 0.896 116 R CB 0.806 31.202 30.300 0.161 0.000 1.201 116 R HN 0.646 nan 8.270 nan 0.000 0.457 117 Y N 1.243 121.673 120.300 0.217 0.000 2.411 117 Y HA 0.033 4.583 4.550 0.000 0.000 0.333 117 Y C 0.949 177.032 175.900 0.304 0.000 1.186 117 Y CA 0.402 58.644 58.100 0.237 0.000 1.381 117 Y CB 0.573 39.127 38.460 0.158 0.000 1.273 117 Y HN 0.623 nan 8.280 nan 0.000 0.546 118 D N 2.064 122.765 120.400 0.501 0.000 2.399 118 D HA -0.045 4.595 4.640 0.000 0.000 0.241 118 D C 0.273 176.783 176.300 0.350 0.000 1.133 118 D CA 0.218 54.519 54.000 0.501 0.000 0.890 118 D CB 1.228 42.364 40.800 0.561 0.000 1.201 118 D HN 0.702 nan 8.370 nan 0.000 0.432 119 E N 0.999 121.358 120.200 0.266 0.000 2.340 119 E HA -0.009 4.341 4.350 0.000 0.000 0.194 119 E C 0.492 177.181 176.600 0.149 0.000 0.996 119 E CA 0.346 56.855 56.400 0.182 0.000 0.869 119 E CB 0.397 30.178 29.700 0.135 0.000 0.835 119 E HN 0.421 nan 8.360 nan 0.000 0.493 120 D N -0.711 119.787 120.400 0.164 0.000 2.380 120 D HA 0.129 4.769 4.640 0.000 0.000 0.212 120 D C 0.061 176.440 176.300 0.131 0.000 1.021 120 D CA 0.485 54.559 54.000 0.123 0.000 0.884 120 D CB 0.575 41.434 40.800 0.100 0.000 1.001 120 D HN -0.154 nan 8.370 nan 0.000 0.506 121 K N -0.164 120.346 120.400 0.185 0.000 2.258 121 K HA 0.398 4.718 4.320 0.000 0.000 0.236 121 K C -0.580 176.144 176.600 0.207 0.000 1.008 121 K CA -0.676 55.722 56.287 0.185 0.000 0.869 121 K CB 1.364 33.999 32.500 0.225 0.000 1.171 121 K HN -0.309 nan 8.250 nan 0.000 0.447 122 K N 1.002 121.508 120.400 0.177 0.000 2.187 122 K HA 0.246 4.566 4.320 0.000 0.000 0.242 122 K C -0.566 176.145 176.600 0.184 0.000 1.179 122 K CA -0.331 56.061 56.287 0.174 0.000 1.097 122 K CB 0.415 32.990 32.500 0.125 0.000 1.634 122 K HN 0.671 nan 8.250 nan 0.000 0.335 123 G N 0.762 109.688 108.800 0.210 0.000 2.721 123 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 123 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 123 G C -1.676 173.217 174.900 -0.011 0.000 1.383 123 G CA -0.631 44.456 45.100 -0.022 0.000 0.788 123 G HN 0.494 nan 8.290 nan 0.000 0.500 124 H N -2.221 116.571 119.070 -0.462 0.000 2.980 124 H HA 0.523 5.079 4.556 0.000 0.000 0.367 124 H C -2.049 173.034 175.328 -0.407 0.000 1.206 124 H CA -1.359 54.514 56.048 -0.291 0.000 1.126 124 H CB 1.412 30.971 29.762 -0.338 0.000 1.838 124 H HN 0.535 nan 8.280 nan 0.000 0.552 125 W N 1.471 122.803 121.300 0.052 0.000 2.429 125 W HA 0.401 5.061 4.660 0.000 0.000 0.314 125 W C -0.631 175.977 176.519 0.149 0.000 1.062 125 W CA 0.041 57.435 57.345 0.081 0.000 1.211 125 W CB 1.511 31.026 29.460 0.093 0.000 1.305 125 W HN 0.571 nan 8.180 nan 0.000 0.476 126 D N 0.952 121.591 120.400 0.399 0.000 2.350 126 D HA 0.390 5.030 4.640 0.000 0.000 0.238 126 D C -1.096 175.420 176.300 0.360 0.000 0.989 126 D CA -0.417 53.765 54.000 0.303 0.000 0.921 126 D CB 1.388 42.547 40.800 0.599 0.000 1.297 126 D HN 0.375 nan 8.370 nan 0.000 0.490 127 H N 0.422 119.448 119.070 -0.074 0.000 3.029 127 H HA 0.488 5.044 4.556 0.000 0.000 0.358 127 H C -1.783 173.401 175.328 -0.239 0.000 1.129 127 H CA -0.648 55.397 56.048 -0.004 0.000 1.230 127 H CB 1.309 31.146 29.762 0.124 0.000 1.827 127 H HN 0.131 nan 8.280 nan 0.000 0.530 128 V N 4.900 124.237 119.914 -0.963 0.000 2.680 128 V HA 0.388 4.508 4.120 0.000 0.000 0.309 128 V C -1.071 174.709 176.094 -0.523 0.000 1.052 128 V CA -0.543 61.318 62.300 -0.731 0.000 0.908 128 V CB 1.739 33.053 31.823 -0.849 0.000 1.001 128 V HN 0.712 nan 8.190 nan 0.000 0.431 129 W N 2.982 124.078 121.300 -0.340 0.000 3.107 129 W HA 0.873 5.533 4.660 0.000 0.000 0.331 129 W C -1.920 174.566 176.519 -0.054 0.000 1.204 129 W CA -1.174 56.055 57.345 -0.193 0.000 1.184 129 W CB 1.431 30.832 29.460 -0.099 0.000 1.421 129 W HN 0.296 nan 8.180 nan 0.000 0.544 130 V N 3.868 123.914 119.914 0.219 0.000 2.443 130 V HA 0.460 4.581 4.120 0.000 0.000 0.293 130 V C -0.221 176.094 176.094 0.369 0.000 1.021 130 V CA -0.893 61.534 62.300 0.212 0.000 0.848 130 V CB 1.146 33.070 31.823 0.168 0.000 0.998 130 V HN 0.624 nan 8.190 nan 0.000 0.424 131 L N 3.391 124.873 121.223 0.431 0.000 2.334 131 L HA 0.826 5.166 4.340 0.000 0.000 0.273 131 L C -0.004 177.276 176.870 0.684 0.000 1.013 131 L CA -0.306 54.867 54.840 0.555 0.000 0.816 131 L CB 2.060 44.416 42.059 0.496 0.000 1.278 131 L HN 0.680 nan 8.230 nan 0.000 0.431 132 S N 0.888 117.038 115.700 0.750 0.000 2.540 132 S HA 0.397 4.867 4.470 0.000 0.000 0.275 132 S C 0.490 175.330 174.600 0.399 0.000 1.123 132 S CA -0.750 57.813 58.200 0.606 0.000 0.907 132 S CB 1.929 65.396 63.200 0.445 0.000 1.081 132 S HN 0.676 nan 8.310 nan 0.000 0.476 133 R N 1.299 121.802 120.500 0.004 0.000 2.189 133 R HA 0.024 4.364 4.340 0.000 0.000 0.223 133 R C 0.734 177.099 176.300 0.109 0.000 1.092 133 R CA 1.005 56.948 56.100 -0.261 0.000 0.989 133 R CB -0.243 29.775 30.300 -0.470 0.000 0.876 133 R HN 0.742 nan 8.270 nan 0.000 0.457 134 S N -1.296 114.503 115.700 0.166 0.000 2.607 134 S HA 0.260 4.730 4.470 0.000 0.000 0.303 134 S C 0.797 175.386 174.600 -0.018 0.000 1.086 134 S CA -0.834 57.423 58.200 0.096 0.000 0.995 134 S CB 2.045 65.246 63.200 0.001 0.000 1.084 134 S HN -0.037 nan 8.310 nan 0.000 0.507 135 M N 0.846 120.144 119.600 -0.504 0.000 2.346 135 M HA 0.046 4.526 4.480 0.000 0.000 0.263 135 M C -0.551 175.607 176.300 -0.237 0.000 1.064 135 M CA 1.090 55.892 55.300 -0.830 0.000 1.083 135 M CB 0.003 31.882 32.600 -1.201 0.000 1.399 135 M HN 0.573 nan 8.290 nan 0.000 0.435 136 V N 0.997 120.850 119.914 -0.101 0.000 2.577 136 V HA 0.317 4.437 4.120 0.000 0.000 0.303 136 V C -0.471 175.651 176.094 0.046 0.000 1.042 136 V CA -0.852 61.455 62.300 0.011 0.000 0.872 136 V CB 1.980 33.791 31.823 -0.021 0.000 0.998 136 V HN 0.087 nan 8.190 nan 0.000 0.423 137 L N 5.176 126.453 121.223 0.090 0.000 2.367 137 L HA 0.589 4.929 4.340 0.000 0.000 0.275 137 L C 0.612 177.511 176.870 0.047 0.000 1.129 137 L CA 0.400 55.291 54.840 0.085 0.000 0.839 137 L CB 1.354 43.470 42.059 0.095 0.000 1.133 137 L HN 0.905 nan 8.230 nan 0.000 0.453 138 T N -0.281 114.297 114.554 0.040 0.000 2.883 138 T HA 0.779 5.129 4.350 0.000 0.000 0.296 138 T C 0.332 175.047 174.700 0.026 0.000 1.117 138 T CA -0.130 61.985 62.100 0.024 0.000 1.006 138 T CB 1.851 70.728 68.868 0.015 0.000 1.191 138 T HN 0.946 nan 8.240 nan 0.000 0.508 139 G N 1.819 110.629 108.800 0.018 0.000 2.574 139 G HA2 -0.322 3.638 3.960 0.000 0.000 0.286 139 G HA3 -0.322 3.638 3.960 0.000 0.000 0.286 139 G C 0.589 175.504 174.900 0.025 0.000 1.212 139 G CA 1.000 46.113 45.100 0.021 0.000 0.979 139 G HN 1.007 nan 8.290 nan 0.000 0.557 140 E N 0.292 120.514 120.200 0.038 0.000 2.049 140 E HA 0.024 4.374 4.350 0.000 0.000 0.198 140 E C 3.003 179.635 176.600 0.052 0.000 1.007 140 E CA 2.813 59.243 56.400 0.050 0.000 0.809 140 E CB -0.621 29.121 29.700 0.069 0.000 0.749 140 E HN 1.066 nan 8.360 nan 0.000 0.450 141 A N 1.187 124.051 122.820 0.074 0.000 1.877 141 A HA -0.270 4.050 4.320 0.000 0.000 0.216 141 A C 2.144 179.680 177.584 -0.080 0.000 1.186 141 A CA 1.958 54.035 52.037 0.067 0.000 0.620 141 A CB -0.570 18.532 19.000 0.170 0.000 0.822 141 A HN 0.183 nan 8.150 nan 0.000 0.443 142 K N -0.951 119.436 120.400 -0.021 0.000 2.063 142 K HA -0.148 4.172 4.320 0.000 0.000 0.208 142 K C 1.947 178.516 176.600 -0.052 0.000 1.048 142 K CA 1.908 58.174 56.287 -0.035 0.000 0.928 142 K CB -0.314 32.186 32.500 -0.001 0.000 0.713 142 K HN 0.471 nan 8.250 nan 0.000 0.442 143 T N 0.622 115.158 114.554 -0.030 0.000 2.777 143 T HA -0.057 4.293 4.350 0.000 0.000 0.266 143 T C 1.867 176.548 174.700 -0.031 0.000 1.040 143 T CA 1.114 63.203 62.100 -0.018 0.000 1.141 143 T CB -0.237 68.632 68.868 0.002 0.000 0.868 143 T HN 0.399 nan 8.240 nan 0.000 0.444 144 A N 1.204 123.990 122.820 -0.057 0.000 1.877 144 A HA -0.068 4.252 4.320 0.000 0.000 0.216 144 A C 2.590 180.088 177.584 -0.143 0.000 1.186 144 A CA 1.465 53.466 52.037 -0.060 0.000 0.620 144 A CB -1.140 17.857 19.000 -0.006 0.000 0.822 144 A HN 0.334 nan 8.150 nan 0.000 0.443 145 V N -0.033 119.669 119.914 -0.353 0.000 2.287 145 V HA -0.300 3.820 4.120 0.000 0.000 0.248 145 V C 2.469 178.553 176.094 -0.016 0.000 1.053 145 V CA 2.443 64.592 62.300 -0.252 0.000 1.027 145 V CB -0.858 30.804 31.823 -0.270 0.000 0.646 145 V HN 0.649 nan 8.190 nan 0.000 0.447 146 E N 0.058 120.251 120.200 -0.012 0.000 2.051 146 E HA -0.227 4.123 4.350 0.000 0.000 0.192 146 E C 2.104 178.721 176.600 0.028 0.000 0.991 146 E CA 1.611 58.028 56.400 0.029 0.000 0.799 146 E CB -0.253 29.455 29.700 0.013 0.000 0.748 146 E HN 0.695 nan 8.360 nan 0.000 0.449 147 N N -0.502 118.210 118.700 0.021 0.000 2.166 147 N HA -0.206 4.534 4.740 0.000 0.000 0.186 147 N C 1.740 177.255 175.510 0.009 0.000 1.019 147 N CA 0.845 53.904 53.050 0.015 0.000 0.856 147 N CB -0.132 38.370 38.487 0.026 0.000 0.993 147 N HN 0.151 nan 8.380 nan 0.000 0.426 148 Y N 1.629 121.912 120.300 -0.028 0.000 2.114 148 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 148 Y C 1.952 177.837 175.900 -0.025 0.000 1.143 148 Y CA 1.355 59.441 58.100 -0.022 0.000 1.135 148 Y CB -0.253 38.200 38.460 -0.012 0.000 0.980 148 Y HN 0.003 nan 8.280 nan 0.000 0.499 149 L N -0.983 120.278 121.223 0.064 0.000 2.201 149 L HA -0.185 4.155 4.340 0.000 0.000 0.212 149 L C 2.058 178.896 176.870 -0.053 0.000 1.105 149 L CA 0.582 55.444 54.840 0.037 0.000 0.775 149 L CB -0.387 41.740 42.059 0.113 0.000 0.913 149 L HN 0.273 nan 8.230 nan 0.000 0.440 150 I N 0.040 120.576 120.570 -0.058 0.000 2.235 150 I HA -0.098 4.072 4.170 0.000 0.000 0.241 150 I C 2.428 178.476 176.117 -0.116 0.000 1.085 150 I CA 1.443 62.709 61.300 -0.057 0.000 1.378 150 I CB -0.944 37.037 38.000 -0.031 0.000 1.076 150 I HN 0.076 nan 8.210 nan 0.000 0.415 151 G N -1.166 107.525 108.800 -0.180 0.000 2.813 151 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 151 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 151 G C 0.849 175.573 174.900 -0.294 0.000 1.150 151 G CA 0.424 45.401 45.100 -0.205 0.000 0.785 151 G HN 0.349 nan 8.290 nan 0.000 0.535 152 S N 1.294 116.738 115.700 -0.427 0.000 2.528 152 S HA 0.348 4.818 4.470 0.000 0.000 0.277 152 S C -0.476 173.977 174.600 -0.245 0.000 1.297 152 S CA -1.169 56.755 58.200 -0.459 0.000 1.052 152 S CB 1.747 64.565 63.200 -0.636 0.000 0.917 152 S HN 0.075 nan 8.310 nan 0.000 0.492 153 P HA -0.017 nan 4.420 nan 0.000 0.229 153 P C 1.510 178.723 177.300 -0.146 0.000 1.160 153 P CA 0.768 63.783 63.100 -0.142 0.000 0.777 153 P CB -0.275 31.351 31.700 -0.124 0.000 0.814 154 V N -2.379 117.420 119.914 -0.192 0.000 2.488 154 V HA 0.021 4.142 4.120 0.000 0.000 0.246 154 V C 1.115 177.126 176.094 -0.138 0.000 1.046 154 V CA 0.659 62.816 62.300 -0.238 0.000 1.053 154 V CB -1.185 30.367 31.823 -0.452 0.000 0.679 154 V HN -0.200 nan 8.190 nan 0.000 0.458 155 V N 2.684 122.543 119.914 -0.091 0.000 2.465 155 V HA 0.384 4.504 4.120 0.000 0.000 0.279 155 V C -0.285 175.863 176.094 0.091 0.000 1.045 155 V CA -0.175 62.148 62.300 0.038 0.000 0.938 155 V CB 1.105 32.940 31.823 0.019 0.000 0.986 155 V HN 0.526 nan 8.190 nan 0.000 0.467 156 D N 3.378 123.912 120.400 0.224 0.000 2.479 156 D HA 0.126 4.766 4.640 0.000 0.000 0.218 156 D C 1.354 177.749 176.300 0.158 0.000 1.131 156 D CA -0.035 54.047 54.000 0.136 0.000 0.916 156 D CB 1.151 42.013 40.800 0.102 0.000 1.022 156 D HN 0.575 nan 8.370 nan 0.000 0.515 157 S N 2.673 118.441 115.700 0.113 0.000 2.500 157 S HA -0.259 4.211 4.470 0.000 0.000 0.239 157 S C 1.628 176.299 174.600 0.119 0.000 0.989 157 S CA 0.788 59.065 58.200 0.128 0.000 0.951 157 S CB -0.324 62.944 63.200 0.114 0.000 0.759 157 S HN 0.691 nan 8.310 nan 0.000 0.523 158 Q N 1.350 121.196 119.800 0.077 0.000 2.297 158 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 158 Q C 1.469 177.486 176.000 0.029 0.000 0.962 158 Q CA 0.965 56.802 55.803 0.058 0.000 0.879 158 Q CB -0.207 28.549 28.738 0.029 0.000 0.947 158 Q HN 0.539 nan 8.270 nan 0.000 0.462 159 K N 0.350 120.741 120.400 -0.015 0.000 2.404 159 K HA 0.253 4.573 4.320 0.000 0.000 0.194 159 K C -0.001 176.569 176.600 -0.051 0.000 1.023 159 K CA -0.250 55.965 56.287 -0.121 0.000 1.094 159 K CB 0.378 32.638 32.500 -0.400 0.000 0.841 159 K HN 0.177 nan 8.250 nan 0.000 0.523 160 L N 1.317 122.559 121.223 0.032 0.000 2.439 160 L HA 0.122 4.462 4.340 0.000 0.000 0.269 160 L C -0.054 176.728 176.870 -0.148 0.000 1.179 160 L CA -0.490 54.314 54.840 -0.060 0.000 0.828 160 L CB 0.951 42.870 42.059 -0.234 0.000 1.106 160 L HN -0.213 nan 8.230 nan 0.000 0.467 161 V N 2.621 122.432 119.914 -0.171 0.000 2.417 161 V HA 0.314 4.434 4.120 0.000 0.000 0.291 161 V C -0.652 175.339 176.094 -0.173 0.000 1.024 161 V CA -0.548 61.717 62.300 -0.058 0.000 0.861 161 V CB 1.324 33.154 31.823 0.010 0.000 0.985 161 V HN 0.362 nan 8.190 nan 0.000 0.436 162 Y N 1.828 122.177 120.300 0.082 0.000 2.334 162 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 162 Y C 0.866 176.783 175.900 0.028 0.000 1.130 162 Y CA -0.212 57.932 58.100 0.073 0.000 1.163 162 Y CB 1.705 40.209 38.460 0.073 0.000 1.207 162 Y HN 0.537 nan 8.280 nan 0.000 0.471 163 S N 1.587 117.354 115.700 0.112 0.000 2.541 163 S HA 0.162 4.632 4.470 0.000 0.000 0.283 163 S C -0.054 174.483 174.600 -0.104 0.000 1.196 163 S CA -0.798 57.308 58.200 -0.157 0.000 1.062 163 S CB 0.769 63.651 63.200 -0.529 0.000 1.009 163 S HN 0.763 nan 8.310 nan 0.000 0.502 164 D N 0.269 120.592 120.400 -0.129 0.000 2.469 164 D HA 0.093 4.733 4.640 0.000 0.000 0.213 164 D C -0.060 176.343 176.300 0.173 0.000 1.135 164 D CA -0.388 53.663 54.000 0.083 0.000 0.834 164 D CB -0.561 40.284 40.800 0.075 0.000 1.009 164 D HN 0.436 nan 8.370 nan 0.000 0.507 165 F N 1.162 121.149 119.950 0.063 0.000 3.074 165 F HA -0.254 4.273 4.527 0.000 0.000 0.287 165 F C 0.748 176.562 175.800 0.023 0.000 0.932 165 F CA 0.493 58.520 58.000 0.044 0.000 0.995 165 F CB -2.637 36.338 39.000 -0.041 0.000 0.966 165 F HN 0.079 nan 8.300 nan 0.000 0.721 166 S N -0.836 114.928 115.700 0.107 0.000 2.600 166 S HA 0.199 4.669 4.470 0.000 0.000 0.265 166 S C 1.345 175.994 174.600 0.082 0.000 1.325 166 S CA -0.090 58.158 58.200 0.081 0.000 1.002 166 S CB 1.532 64.762 63.200 0.051 0.000 0.921 166 S HN 0.466 nan 8.310 nan 0.000 0.554 167 E N 1.042 121.281 120.200 0.064 0.000 2.085 167 E HA -0.187 4.163 4.350 0.000 0.000 0.194 167 E C 2.131 178.767 176.600 0.061 0.000 0.994 167 E CA 1.387 57.824 56.400 0.061 0.000 0.801 167 E CB -0.579 29.148 29.700 0.045 0.000 0.743 167 E HN 0.832 nan 8.360 nan 0.000 0.453 168 A N 0.556 123.407 122.820 0.052 0.000 1.969 168 A HA -0.001 4.319 4.320 0.000 0.000 0.218 168 A C 2.272 179.884 177.584 0.047 0.000 1.169 168 A CA 1.480 53.547 52.037 0.050 0.000 0.635 168 A CB -0.463 18.564 19.000 0.045 0.000 0.810 168 A HN 0.382 nan 8.150 nan 0.000 0.445 169 A N -1.474 121.370 122.820 0.040 0.000 1.930 169 A HA -0.055 4.265 4.320 0.000 0.000 0.215 169 A C 2.027 179.647 177.584 0.059 0.000 1.176 169 A CA 1.500 53.546 52.037 0.016 0.000 0.632 169 A CB -0.840 18.151 19.000 -0.015 0.000 0.819 169 A HN 0.562 nan 8.150 nan 0.000 0.445 170 c N -0.605 118.060 118.600 0.108 0.000 2.696 170 c HA 0.244 4.814 4.570 0.000 0.000 0.264 170 c C 1.075 175.248 174.090 0.138 0.000 1.288 170 c CA -0.457 55.972 56.329 0.168 0.000 1.717 170 c CB -1.255 41.389 42.510 0.225 0.000 1.893 170 c HN 0.385 nan 8.230 nan 0.000 0.577 171 K N 1.707 122.166 120.400 0.099 0.000 2.416 171 K HA 0.275 4.595 4.320 0.000 0.000 0.283 171 K C -0.453 176.196 176.600 0.082 0.000 1.037 171 K CA 0.350 56.687 56.287 0.084 0.000 0.995 171 K CB 0.403 32.943 32.500 0.067 0.000 0.938 171 K HN 0.174 nan 8.250 nan 0.000 0.475 172 V N 5.484 125.444 119.914 0.077 0.000 2.680 172 V HA 0.667 4.787 4.120 0.000 0.000 0.309 172 V C -1.119 175.002 176.094 0.046 0.000 1.052 172 V CA -0.421 61.917 62.300 0.063 0.000 0.908 172 V CB 1.427 33.291 31.823 0.068 0.000 1.001 172 V HN 1.071 nan 8.190 nan 0.000 0.431 173 N N 0.000 118.722 118.700 0.036 0.000 1.763 173 N HA 0.000 4.740 4.740 0.000 0.000 0.220 173 N CA 0.000 53.065 53.050 0.025 0.000 0.885 173 N CB 0.000 38.503 38.487 0.027 0.000 1.341 173 N HN 0.000 nan 8.380 nan 0.000 0.667