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 1iiu_1_A DATA FIRST_RESID 2 DATA SEQUENCE MDcRVSSFKV KENFDKNRYS GTWYAMAKKD PEGLFLQDNV VAQFTVDENG DATA SEQUENCE QMSATAKGRV RLFNNWDVcA DMIGSFTDTE DPAKFKMKYW GVASFLQKGN DATA SEQUENCE DDHWVVDTDY DTYALHYScR ELNEDGTcAD SYSFVFSRDP KGLPPEAQKI DATA SEQUENCE VRQRQIDLcL DRKYRVIVHN GFcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.312 176.300 0.020 0.000 1.140 2 M CA 0.000 55.312 55.300 0.020 0.000 0.988 2 M CB 0.000 nan 32.600 nan 0.000 1.302 3 D N 0.708 121.118 120.400 0.017 0.000 2.339 3 D HA 0.562 5.445 4.640 0.406 0.000 0.241 3 D C 0.515 176.812 176.300 -0.005 0.000 1.183 3 D CA -0.016 53.979 54.000 -0.008 0.000 0.859 3 D CB 1.071 41.855 40.800 -0.028 0.000 1.067 3 D HN 0.613 nan 8.370 nan 0.000 0.484 4 c N 5.208 123.797 118.600 -0.018 0.000 2.404 4 c HA 0.325 5.138 4.570 0.406 0.000 0.325 4 c C 0.846 174.795 174.090 -0.235 0.000 1.363 4 c CA -0.582 55.745 56.329 -0.003 0.000 1.775 4 c CB -1.727 40.842 42.510 0.099 0.000 2.254 4 c HN 0.443 nan 8.230 nan 0.000 0.568 5 R N 0.325 120.623 120.500 -0.337 0.000 2.438 5 R HA 0.222 4.805 4.340 0.406 0.000 0.287 5 R C 1.141 177.004 176.300 -0.728 0.000 1.077 5 R CA -0.252 55.635 56.100 -0.355 0.000 1.034 5 R CB 0.874 31.046 30.300 -0.212 0.000 0.993 5 R HN 0.148 nan 8.270 nan 0.000 0.459 6 V N 1.895 121.509 119.914 -0.500 0.000 2.392 6 V HA -0.284 4.080 4.120 0.406 0.000 0.249 6 V C 2.067 178.052 176.094 -0.181 0.000 1.059 6 V CA 2.488 64.542 62.300 -0.410 0.000 1.051 6 V CB -0.405 31.419 31.823 0.001 0.000 0.658 6 V HN 0.940 nan 8.190 nan 0.000 0.455 7 S N -1.242 114.397 115.700 -0.100 0.000 2.515 7 S HA -0.077 4.636 4.470 0.406 0.000 0.231 7 S C 1.850 176.399 174.600 -0.085 0.000 0.987 7 S CA 1.140 59.335 58.200 -0.008 0.000 0.936 7 S CB -0.092 63.103 63.200 -0.009 0.000 0.766 7 S HN 0.494 nan 8.310 nan 0.000 0.528 8 S N 0.920 116.480 115.700 -0.234 0.000 2.446 8 S HA 0.318 5.032 4.470 0.406 0.000 0.225 8 S C 0.098 174.662 174.600 -0.060 0.000 1.016 8 S CA -0.182 57.910 58.200 -0.180 0.000 0.943 8 S CB -0.304 62.753 63.200 -0.238 0.000 0.786 8 S HN 0.498 nan 8.310 nan 0.000 0.508 9 F N 3.767 123.728 119.950 0.018 0.000 2.607 9 F HA 0.175 4.944 4.527 0.402 0.000 0.374 9 F C 0.913 176.705 175.800 -0.013 0.000 1.104 9 F CA -1.003 56.991 58.000 -0.011 0.000 1.296 9 F CB 0.197 39.181 39.000 -0.028 0.000 1.085 9 F HN 0.008 nan 8.300 nan 0.000 0.584 10 K N 3.692 124.195 120.400 0.172 0.000 2.138 10 K HA 0.676 5.239 4.320 0.406 0.000 0.263 10 K C -0.938 175.682 176.600 0.033 0.000 0.965 10 K CA -0.619 55.705 56.287 0.062 0.000 0.868 10 K CB 1.738 34.254 32.500 0.027 0.000 1.083 10 K HN 0.503 nan 8.250 nan 0.000 0.443 11 V N -0.684 119.222 119.914 -0.013 0.000 3.093 11 V HA 0.458 4.822 4.120 0.406 0.000 0.320 11 V C -0.231 175.841 176.094 -0.036 0.000 1.093 11 V CA -1.212 61.066 62.300 -0.037 0.000 1.016 11 V CB 1.160 32.916 31.823 -0.112 0.000 1.096 11 V HN 0.846 nan 8.190 nan 0.000 0.452 12 K N 1.816 122.193 120.400 -0.039 0.000 2.466 12 K HA 0.025 4.588 4.320 0.406 0.000 0.278 12 K C 0.216 176.847 176.600 0.051 0.000 1.048 12 K CA 0.922 57.214 56.287 0.008 0.000 1.088 12 K CB -0.522 31.987 32.500 0.015 0.000 0.884 12 K HN 0.859 nan 8.250 nan 0.000 0.478 13 E N 4.427 124.662 120.200 0.058 0.000 2.415 13 E HA -0.067 4.527 4.350 0.406 0.000 0.260 13 E C -0.346 176.317 176.600 0.104 0.000 1.016 13 E CA 0.154 56.589 56.400 0.059 0.000 0.924 13 E CB 0.102 29.831 29.700 0.049 0.000 0.961 13 E HN 0.608 nan 8.360 nan 0.000 0.459 14 N N 2.711 121.463 118.700 0.086 0.000 2.714 14 N HA -0.263 4.721 4.740 0.406 0.000 0.252 14 N C -0.488 175.121 175.510 0.164 0.000 1.014 14 N CA 0.539 53.646 53.050 0.095 0.000 0.735 14 N CB -1.292 37.232 38.487 0.062 0.000 0.924 14 N HN 0.406 nan 8.380 nan 0.000 0.540 15 F N 2.033 122.019 119.950 0.060 0.000 2.580 15 F HA -0.063 4.710 4.527 0.409 0.000 0.398 15 F C 0.876 176.763 175.800 0.145 0.000 1.023 15 F CA -0.005 58.071 58.000 0.126 0.000 1.188 15 F CB 0.337 39.377 39.000 0.067 0.000 1.005 15 F HN 0.071 nan 8.300 nan 0.000 0.546 16 D N 6.835 126.942 120.400 -0.489 0.000 2.365 16 D HA 0.076 4.959 4.640 0.406 0.000 0.237 16 D C 0.811 176.603 176.300 -0.846 0.000 1.190 16 D CA -0.083 53.588 54.000 -0.549 0.000 0.867 16 D CB 0.987 41.440 40.800 -0.579 0.000 1.050 16 D HN 0.699 nan 8.370 nan 0.000 0.491 17 K N 2.541 122.614 120.400 -0.546 0.000 2.097 17 K HA -0.079 4.485 4.320 0.406 0.000 0.205 17 K C 1.424 177.941 176.600 -0.139 0.000 1.050 17 K CA 0.729 56.825 56.287 -0.319 0.000 0.938 17 K CB 0.311 32.803 32.500 -0.012 0.000 0.718 17 K HN 0.411 nan 8.250 nan 0.000 0.442 18 N N 0.660 119.276 118.700 -0.140 0.000 2.300 18 N HA -0.061 4.922 4.740 0.406 0.000 0.179 18 N C 1.576 177.021 175.510 -0.108 0.000 1.016 18 N CA 0.720 53.720 53.050 -0.084 0.000 0.876 18 N CB 0.060 38.498 38.487 -0.082 0.000 0.979 18 N HN 0.174 nan 8.380 nan 0.000 0.432 19 R N -0.336 120.022 120.500 -0.238 0.000 2.189 19 R HA -0.099 4.484 4.340 0.406 0.000 0.223 19 R C 1.513 177.814 176.300 0.002 0.000 1.092 19 R CA 0.689 56.624 56.100 -0.276 0.000 0.989 19 R CB -0.175 29.670 30.300 -0.758 0.000 0.876 19 R HN 0.301 nan 8.270 nan 0.000 0.457 20 Y N 1.636 121.918 120.300 -0.031 0.000 2.475 20 Y HA 0.016 4.807 4.550 0.401 0.000 0.289 20 Y C 0.943 176.953 175.900 0.182 0.000 1.121 20 Y CA -0.076 58.172 58.100 0.247 0.000 1.257 20 Y CB 0.233 38.806 38.460 0.188 0.000 1.026 20 Y HN -0.082 nan 8.280 nan 0.000 0.555 21 S N 0.224 115.995 115.700 0.119 0.000 2.569 21 S HA 0.482 5.195 4.470 0.406 0.000 0.274 21 S C 0.613 175.177 174.600 -0.061 0.000 1.353 21 S CA 0.119 58.366 58.200 0.078 0.000 1.023 21 S CB 0.681 63.923 63.200 0.070 0.000 0.876 21 S HN 0.918 nan 8.310 nan 0.000 0.540 22 G N 0.514 109.292 108.800 -0.036 0.000 2.298 22 G HA2 0.173 4.376 3.960 0.406 0.000 0.309 22 G HA3 0.173 4.376 3.960 0.406 0.000 0.309 22 G C -0.707 174.068 174.900 -0.208 0.000 1.279 22 G CA -0.474 44.525 45.100 -0.168 0.000 1.042 22 G HN 0.988 nan 8.290 nan 0.000 0.480 23 T N 0.519 114.863 114.554 -0.350 0.000 2.845 23 T HA 0.586 5.179 4.350 0.406 0.000 0.288 23 T C -1.011 173.308 174.700 -0.635 0.000 0.980 23 T CA 0.437 62.292 62.100 -0.408 0.000 1.071 23 T CB 0.870 69.504 68.868 -0.391 0.000 0.941 23 T HN 0.475 nan 8.240 nan 0.000 0.487 24 W N 1.904 122.894 121.300 -0.518 0.000 2.883 24 W HA 0.520 5.425 4.660 0.408 0.000 0.335 24 W C -1.319 174.922 176.519 -0.462 0.000 1.083 24 W CA -0.994 56.079 57.345 -0.453 0.000 1.233 24 W CB 1.316 30.405 29.460 -0.618 0.000 1.412 24 W HN 0.591 nan 8.180 nan 0.000 0.490 25 Y N 2.137 122.652 120.300 0.359 0.000 2.331 25 Y HA 0.589 5.384 4.550 0.408 0.000 0.338 25 Y C 0.593 176.839 175.900 0.577 0.000 0.976 25 Y CA -1.308 56.981 58.100 0.316 0.000 1.137 25 Y CB 1.161 39.667 38.460 0.078 0.000 1.172 25 Y HN 0.453 nan 8.280 nan 0.000 0.478 26 A N 4.685 127.953 122.820 0.746 0.000 2.451 26 A HA 0.283 4.847 4.320 0.406 0.000 0.266 26 A C 0.685 178.564 177.584 0.491 0.000 1.119 26 A CA -0.260 52.102 52.037 0.541 0.000 0.786 26 A CB 0.248 19.479 19.000 0.384 0.000 1.061 26 A HN 0.890 nan 8.150 nan 0.000 0.503 27 M N 1.243 121.060 119.600 0.362 0.000 2.567 27 M HA 0.269 4.992 4.480 0.406 0.000 0.261 27 M C 0.761 177.181 176.300 0.200 0.000 1.180 27 M CA 1.054 56.529 55.300 0.290 0.000 1.143 27 M CB -0.580 32.170 32.600 0.251 0.000 1.319 27 M HN 0.839 nan 8.290 nan 0.000 0.490 28 A N 1.169 124.108 122.820 0.198 0.000 2.606 28 A HA 0.716 5.279 4.320 0.406 0.000 0.293 28 A C -0.976 176.738 177.584 0.217 0.000 1.082 28 A CA -0.697 51.453 52.037 0.190 0.000 0.685 28 A CB 1.943 21.049 19.000 0.177 0.000 1.284 28 A HN 0.253 nan 8.150 nan 0.000 0.408 29 K N 0.305 120.794 120.400 0.148 0.000 2.555 29 K HA 0.746 5.310 4.320 0.406 0.000 0.279 29 K C -1.436 174.995 176.600 -0.282 0.000 0.986 29 K CA -1.016 55.218 56.287 -0.088 0.000 0.880 29 K CB 1.823 34.201 32.500 -0.203 0.000 1.474 29 K HN 0.417 nan 8.250 nan 0.000 0.433 30 K N 1.948 122.020 120.400 -0.548 0.000 2.463 30 K HA 0.234 4.797 4.320 0.406 0.000 0.255 30 K C -1.354 175.001 176.600 -0.409 0.000 0.942 30 K CA -0.353 55.563 56.287 -0.619 0.000 0.814 30 K CB 1.464 33.347 32.500 -1.029 0.000 1.122 30 K HN 0.776 nan 8.250 nan 0.000 0.425 31 D N 4.665 124.883 120.400 -0.302 0.000 2.358 31 D HA 0.337 5.220 4.640 0.406 0.000 0.244 31 D C -1.949 174.128 176.300 -0.372 0.000 1.163 31 D CA -0.966 52.836 54.000 -0.329 0.000 0.945 31 D CB 1.184 41.877 40.800 -0.178 0.000 1.152 31 D HN 0.373 nan 8.370 nan 0.000 0.451 32 P HA 0.273 nan 4.420 nan 0.000 0.319 32 P C -0.658 176.494 177.300 -0.247 0.000 1.291 32 P CA -0.618 62.262 63.100 -0.366 0.000 0.817 32 P CB 1.484 32.887 31.700 -0.495 0.000 1.349 33 E N -0.525 119.580 120.200 -0.159 0.000 2.331 33 E HA 0.458 5.052 4.350 0.406 0.000 0.272 33 E C 0.882 177.438 176.600 -0.074 0.000 1.036 33 E CA 0.403 56.746 56.400 -0.095 0.000 0.864 33 E CB -0.072 29.594 29.700 -0.058 0.000 1.035 33 E HN 0.840 nan 8.360 nan 0.000 0.408 34 G N 1.084 109.862 108.800 -0.037 0.000 2.693 34 G HA2 -0.279 3.924 3.960 0.406 0.000 0.226 34 G HA3 -0.279 3.924 3.960 0.406 0.000 0.226 34 G C -0.560 174.358 174.900 0.030 0.000 1.354 34 G CA -0.424 44.677 45.100 0.001 0.000 0.873 34 G HN 0.459 nan 8.290 nan 0.000 0.562 35 L N -0.282 120.979 121.223 0.064 0.000 2.615 35 L HA 0.602 5.185 4.340 0.406 0.000 0.284 35 L C 0.081 177.076 176.870 0.207 0.000 1.237 35 L CA 1.013 55.914 54.840 0.102 0.000 0.905 35 L CB -0.117 41.994 42.059 0.087 0.000 1.149 35 L HN 0.999 nan 8.230 nan 0.000 0.499 36 F N 3.399 123.315 119.950 -0.057 0.000 2.741 36 F HA 0.425 5.160 4.527 0.347 0.000 0.311 36 F C -1.003 174.759 175.800 -0.063 0.000 1.149 36 F CA -1.061 56.883 58.000 -0.093 0.000 0.930 36 F CB 0.992 39.902 39.000 -0.151 0.000 1.312 36 F HN 0.253 nan 8.300 nan 0.000 0.450 37 L N 3.314 124.100 121.223 -0.728 0.000 2.483 37 L HA 0.088 4.672 4.340 0.406 0.000 0.276 37 L C 0.640 177.378 176.870 -0.220 0.000 1.213 37 L CA 0.181 54.755 54.840 -0.442 0.000 0.843 37 L CB 0.554 42.304 42.059 -0.516 0.000 1.107 37 L HN 0.640 nan 8.230 nan 0.000 0.487 38 Q N 1.147 120.875 119.800 -0.120 0.000 2.525 38 Q HA 0.144 4.728 4.340 0.406 0.000 0.203 38 Q C -0.425 175.546 176.000 -0.049 0.000 0.947 38 Q CA 0.610 56.375 55.803 -0.063 0.000 0.881 38 Q CB 0.484 29.173 28.738 -0.081 0.000 1.049 38 Q HN 0.876 nan 8.270 nan 0.000 0.600 39 D N -2.088 118.265 120.400 -0.079 0.000 2.759 39 D HA 0.223 5.106 4.640 0.406 0.000 0.321 39 D C -0.402 175.860 176.300 -0.064 0.000 1.267 39 D CA -0.700 53.244 54.000 -0.093 0.000 0.933 39 D CB 0.139 40.862 40.800 -0.128 0.000 1.431 39 D HN -0.053 nan 8.370 nan 0.000 0.504 40 N N -1.506 117.131 118.700 -0.104 0.000 2.714 40 N HA -0.157 4.827 4.740 0.406 0.000 0.250 40 N C -0.398 175.264 175.510 0.254 0.000 1.117 40 N CA 0.903 54.042 53.050 0.147 0.000 0.719 40 N CB -1.104 37.474 38.487 0.152 0.000 1.081 40 N HN 0.559 nan 8.380 nan 0.000 0.557 41 V N -0.418 119.632 119.914 0.228 0.000 2.406 41 V HA 0.588 4.952 4.120 0.406 0.000 0.272 41 V C 0.141 176.414 176.094 0.298 0.000 1.043 41 V CA -0.323 62.092 62.300 0.191 0.000 0.915 41 V CB 1.748 33.610 31.823 0.064 0.000 0.988 41 V HN -0.032 nan 8.190 nan 0.000 0.466 42 V N 6.186 126.179 119.914 0.132 0.000 2.588 42 V HA 0.895 5.258 4.120 0.406 0.000 0.304 42 V C 0.319 176.352 176.094 -0.102 0.000 1.042 42 V CA -0.044 62.259 62.300 0.005 0.000 0.877 42 V CB 1.504 33.288 31.823 -0.064 0.000 0.996 42 V HN 1.271 nan 8.190 nan 0.000 0.425 43 A N 3.557 126.279 122.820 -0.164 0.000 2.355 43 A HA 0.856 5.419 4.320 0.406 0.000 0.324 43 A C -0.695 176.776 177.584 -0.188 0.000 1.117 43 A CA -0.654 51.250 52.037 -0.221 0.000 0.785 43 A CB 1.735 20.571 19.000 -0.273 0.000 1.254 43 A HN 0.816 nan 8.150 nan 0.000 0.453 44 Q N 1.562 121.217 119.800 -0.241 0.000 2.347 44 Q HA 0.562 5.145 4.340 0.406 0.000 0.265 44 Q C -1.951 173.943 176.000 -0.177 0.000 1.024 44 Q CA -0.289 55.425 55.803 -0.149 0.000 0.731 44 Q CB 0.645 29.292 28.738 -0.152 0.000 1.245 44 Q HN 0.601 nan 8.270 nan 0.000 0.472 45 F N 1.668 121.560 119.950 -0.098 0.000 2.385 45 F HA 0.542 5.315 4.527 0.410 0.000 0.336 45 F C 0.739 176.515 175.800 -0.039 0.000 1.100 45 F CA -0.041 57.929 58.000 -0.049 0.000 1.116 45 F CB 1.888 40.885 39.000 -0.005 0.000 1.166 45 F HN 0.449 nan 8.300 nan 0.000 0.511 46 T N -0.265 114.376 114.554 0.145 0.000 2.868 46 T HA 0.678 5.271 4.350 0.406 0.000 0.306 46 T C -1.505 173.253 174.700 0.097 0.000 1.224 46 T CA -0.945 61.206 62.100 0.085 0.000 1.012 46 T CB 1.473 70.358 68.868 0.029 0.000 1.221 46 T HN 0.656 nan 8.240 nan 0.000 0.499 47 V N 2.190 122.148 119.914 0.073 0.000 2.577 47 V HA 0.613 4.977 4.120 0.406 0.000 0.303 47 V C -0.820 175.307 176.094 0.055 0.000 1.042 47 V CA -0.704 61.640 62.300 0.074 0.000 0.872 47 V CB 1.341 33.206 31.823 0.070 0.000 0.998 47 V HN 1.243 nan 8.190 nan 0.000 0.423 48 D N 5.233 125.670 120.400 0.062 0.000 2.393 48 D HA 0.065 4.948 4.640 0.406 0.000 0.246 48 D C 1.188 177.514 176.300 0.042 0.000 1.275 48 D CA 0.394 54.423 54.000 0.048 0.000 0.979 48 D CB 0.571 41.403 40.800 0.053 0.000 1.101 48 D HN 0.663 nan 8.370 nan 0.000 0.505 49 E N 0.571 120.792 120.200 0.033 0.000 2.209 49 E HA -0.264 4.329 4.350 0.406 0.000 0.196 49 E C 0.362 176.982 176.600 0.033 0.000 0.993 49 E CA 1.177 57.593 56.400 0.027 0.000 0.819 49 E CB -0.840 28.873 29.700 0.022 0.000 0.745 49 E HN 0.541 nan 8.360 nan 0.000 0.477 50 N N 0.304 119.030 118.700 0.043 0.000 2.313 50 N HA 0.217 5.200 4.740 0.406 0.000 0.207 50 N C 0.798 176.346 175.510 0.063 0.000 1.141 50 N CA 0.712 53.792 53.050 0.049 0.000 0.830 50 N CB 0.950 39.468 38.487 0.050 0.000 1.008 50 N HN 0.418 nan 8.380 nan 0.000 0.481 51 G N -0.029 108.810 108.800 0.064 0.000 2.205 51 G HA2 -0.343 3.860 3.960 0.406 0.000 0.261 51 G HA3 -0.343 3.860 3.960 0.406 0.000 0.261 51 G C 0.069 175.039 174.900 0.116 0.000 0.980 51 G CA -0.152 44.997 45.100 0.082 0.000 0.632 51 G HN 0.381 nan 8.290 nan 0.000 0.533 52 Q N -0.020 119.849 119.800 0.116 0.000 2.311 52 Q HA 0.596 5.179 4.340 0.406 0.000 0.272 52 Q C 0.590 176.681 176.000 0.152 0.000 1.012 52 Q CA 0.416 56.309 55.803 0.149 0.000 0.891 52 Q CB 0.921 29.739 28.738 0.134 0.000 1.201 52 Q HN 0.580 nan 8.270 nan 0.000 0.391 53 M N 2.209 121.926 119.600 0.194 0.000 2.318 53 M HA 0.484 5.208 4.480 0.406 0.000 0.347 53 M C -0.857 175.642 176.300 0.332 0.000 1.175 53 M CA -0.087 55.320 55.300 0.179 0.000 1.075 53 M CB 0.956 33.560 32.600 0.008 0.000 1.614 53 M HN 0.804 nan 8.290 nan 0.000 0.456 54 S N 3.271 119.119 115.700 0.246 0.000 2.685 54 S HA 1.025 5.738 4.470 0.406 0.000 0.282 54 S C -1.264 173.367 174.600 0.051 0.000 1.159 54 S CA -0.553 57.768 58.200 0.201 0.000 0.833 54 S CB 1.968 65.198 63.200 0.051 0.000 1.151 54 S HN 1.136 nan 8.310 nan 0.000 0.485 55 A N 0.737 123.476 122.820 -0.135 0.000 2.594 55 A HA 0.804 5.368 4.320 0.406 0.000 0.296 55 A C -0.411 176.938 177.584 -0.392 0.000 1.061 55 A CA -0.397 51.391 52.037 -0.416 0.000 0.689 55 A CB 1.025 19.480 19.000 -0.908 0.000 1.280 55 A HN 1.692 nan 8.150 nan 0.000 0.406 56 T N -0.852 113.483 114.554 -0.364 0.000 2.912 56 T HA 0.931 5.524 4.350 0.406 0.000 0.288 56 T C -0.240 174.281 174.700 -0.298 0.000 1.030 56 T CA -0.167 61.749 62.100 -0.306 0.000 1.020 56 T CB 1.837 70.573 68.868 -0.220 0.000 1.056 56 T HN 2.288 nan 8.240 nan 0.000 0.480 57 A N 1.892 124.559 122.820 -0.254 0.000 2.488 57 A HA 0.727 5.291 4.320 0.406 0.000 0.298 57 A C -0.926 176.566 177.584 -0.153 0.000 1.044 57 A CA -1.030 50.879 52.037 -0.213 0.000 0.693 57 A CB 1.471 20.321 19.000 -0.249 0.000 1.272 57 A HN 0.683 nan 8.150 nan 0.000 0.402 58 K N 0.739 121.079 120.400 -0.100 0.000 2.207 58 K HA 0.788 5.351 4.320 0.406 0.000 0.255 58 K C -0.174 176.410 176.600 -0.025 0.000 0.941 58 K CA -0.368 55.888 56.287 -0.051 0.000 0.825 58 K CB 2.389 34.882 32.500 -0.011 0.000 1.119 58 K HN 1.222 nan 8.250 nan 0.000 0.430 59 G N 1.126 109.914 108.800 -0.020 0.000 2.632 59 G HA2 0.289 4.492 3.960 0.406 0.000 0.292 59 G HA3 0.289 4.492 3.960 0.406 0.000 0.292 59 G C -1.618 173.267 174.900 -0.025 0.000 1.465 59 G CA -0.820 44.269 45.100 -0.019 0.000 0.824 59 G HN 0.444 nan 8.290 nan 0.000 0.509 60 R N -0.089 120.379 120.500 -0.055 0.000 2.349 60 R HA 0.709 5.292 4.340 0.406 0.000 0.299 60 R C -1.210 175.013 176.300 -0.129 0.000 1.027 60 R CA -0.518 55.509 56.100 -0.121 0.000 0.958 60 R CB 1.633 31.741 30.300 -0.319 0.000 1.047 60 R HN 0.589 nan 8.270 nan 0.000 0.468 61 V N 4.512 124.363 119.914 -0.106 0.000 2.888 61 V HA 0.480 4.844 4.120 0.406 0.000 0.309 61 V C -1.325 174.731 176.094 -0.063 0.000 1.114 61 V CA -0.922 61.330 62.300 -0.080 0.000 0.940 61 V CB 2.034 33.824 31.823 -0.055 0.000 1.021 61 V HN 0.920 nan 8.190 nan 0.000 0.426 62 R N 5.187 125.657 120.500 -0.050 0.000 2.474 62 R HA 0.705 5.289 4.340 0.406 0.000 0.295 62 R C -0.649 175.629 176.300 -0.037 0.000 0.980 62 R CA -0.514 55.571 56.100 -0.025 0.000 0.934 62 R CB 1.570 31.865 30.300 -0.009 0.000 1.101 62 R HN 0.815 nan 8.270 nan 0.000 0.469 63 L N 2.923 124.087 121.223 -0.098 0.000 2.630 63 L HA 0.320 4.904 4.340 0.406 0.000 0.170 63 L C 1.421 178.184 176.870 -0.178 0.000 1.724 63 L CA -0.686 54.008 54.840 -0.242 0.000 3.098 63 L CB -0.613 41.082 42.059 -0.606 0.000 2.970 63 L HN 0.622 nan 8.230 nan 0.000 0.834 64 F N 0.204 120.191 119.950 0.061 0.000 2.088 64 F HA -0.292 4.483 4.527 0.413 0.000 0.296 64 F C 1.141 176.942 175.800 0.002 0.000 1.161 64 F CA 1.618 59.617 58.000 -0.001 0.000 1.236 64 F CB -0.772 38.176 39.000 -0.087 0.000 0.936 64 F HN 0.350 nan 8.300 nan 0.000 0.528 65 N N -0.365 118.668 118.700 0.556 0.000 2.732 65 N HA 0.181 5.164 4.740 0.406 0.000 0.247 65 N C -1.847 173.926 175.510 0.438 0.000 1.305 65 N CA -0.433 52.819 53.050 0.337 0.000 0.762 65 N CB -0.053 38.528 38.487 0.158 0.000 1.361 65 N HN 0.406 nan 8.380 nan 0.000 0.545 66 N N 2.486 121.371 118.700 0.308 0.000 2.385 66 N HA -0.202 4.782 4.740 0.406 0.000 0.290 66 N C -1.858 174.047 175.510 0.659 0.000 1.440 66 N CA 0.471 53.724 53.050 0.338 0.000 0.633 66 N CB -0.412 38.217 38.487 0.238 0.000 0.927 66 N HN 0.624 nan 8.380 nan 0.000 0.496 67 W N 2.366 123.701 121.300 0.057 0.000 1.987 67 W HA 0.031 4.931 4.660 0.400 0.000 0.291 67 W C -1.346 175.152 176.519 -0.035 0.000 1.044 67 W CA -0.596 56.768 57.345 0.031 0.000 0.924 67 W CB 0.623 29.997 29.460 -0.143 0.000 0.806 67 W HN 0.274 nan 8.180 nan 0.000 0.249 68 D N 3.284 123.671 120.400 -0.021 0.000 2.343 68 D HA 0.294 5.177 4.640 0.406 0.000 0.255 68 D C 0.280 176.548 176.300 -0.052 0.000 1.187 68 D CA 0.644 54.601 54.000 -0.072 0.000 0.875 68 D CB 1.624 42.348 40.800 -0.127 0.000 1.136 68 D HN 0.096 nan 8.370 nan 0.000 0.469 69 V N -0.609 119.300 119.914 -0.008 0.000 2.962 69 V HA 0.513 4.876 4.120 0.406 0.000 0.313 69 V C -0.375 175.783 176.094 0.105 0.000 1.099 69 V CA -0.999 61.334 62.300 0.056 0.000 0.971 69 V CB 1.859 33.732 31.823 0.083 0.000 1.028 69 V HN 0.524 nan 8.190 nan 0.000 0.430 70 c N 3.905 122.585 118.600 0.132 0.000 2.200 70 c HA 0.778 5.592 4.570 0.406 0.000 0.328 70 c C 1.089 175.205 174.090 0.044 0.000 1.148 70 c CA -0.121 56.275 56.329 0.110 0.000 1.624 70 c CB -0.670 41.921 42.510 0.135 0.000 2.167 70 c HN 1.166 nan 8.230 nan 0.000 0.484 71 A N 3.580 126.405 122.820 0.008 0.000 2.451 71 A HA 0.315 4.878 4.320 0.406 0.000 0.266 71 A C 0.071 177.615 177.584 -0.066 0.000 1.119 71 A CA 0.153 52.167 52.037 -0.038 0.000 0.786 71 A CB 0.119 19.084 19.000 -0.058 0.000 1.061 71 A HN 0.799 nan 8.150 nan 0.000 0.503 72 D N 3.952 124.304 120.400 -0.080 0.000 2.396 72 D HA 0.333 5.216 4.640 0.406 0.000 0.225 72 D C -0.011 176.200 176.300 -0.147 0.000 1.121 72 D CA 0.129 54.069 54.000 -0.101 0.000 0.853 72 D CB 0.886 41.637 40.800 -0.081 0.000 1.043 72 D HN 0.353 nan 8.370 nan 0.000 0.500 73 M N 2.006 121.494 119.600 -0.186 0.000 2.573 73 M HA 0.509 5.232 4.480 0.406 0.000 0.309 73 M C 0.010 176.087 176.300 -0.372 0.000 1.202 73 M CA -0.957 54.193 55.300 -0.250 0.000 0.975 73 M CB 2.043 34.511 32.600 -0.220 0.000 1.600 73 M HN 0.290 nan 8.290 nan 0.000 0.479 74 I N 0.290 120.511 120.570 -0.581 0.000 2.644 74 I HA 0.798 5.211 4.170 0.406 0.000 0.291 74 I C -1.462 174.086 176.117 -0.948 0.000 1.180 74 I CA -0.156 60.688 61.300 -0.760 0.000 1.040 74 I CB 1.791 39.277 38.000 -0.856 0.000 1.255 74 I HN 0.678 nan 8.210 nan 0.000 0.422 75 G N 4.667 113.052 108.800 -0.690 0.000 2.612 75 G HA2 0.711 4.915 3.960 0.406 0.000 0.298 75 G HA3 0.711 4.915 3.960 0.406 0.000 0.298 75 G C -1.487 173.053 174.900 -0.601 0.000 1.336 75 G CA -0.512 44.197 45.100 -0.651 0.000 0.953 75 G HN 0.890 nan 8.290 nan 0.000 0.482 76 S N -0.528 114.857 115.700 -0.526 0.000 2.566 76 S HA 0.832 5.546 4.470 0.406 0.000 0.298 76 S C -1.314 173.004 174.600 -0.469 0.000 1.083 76 S CA -0.805 57.229 58.200 -0.277 0.000 0.978 76 S CB 1.727 64.952 63.200 0.042 0.000 1.073 76 S HN 0.398 nan 8.310 nan 0.000 0.491 77 F N 0.840 120.828 119.950 0.063 0.000 2.507 77 F HA 0.632 5.418 4.527 0.431 0.000 0.325 77 F C 0.708 176.659 175.800 0.252 0.000 1.116 77 F CA -0.623 57.459 58.000 0.138 0.000 0.930 77 F CB 2.225 41.202 39.000 -0.037 0.000 1.146 77 F HN 0.746 nan 8.300 nan 0.000 0.447 78 T N -0.138 114.691 114.554 0.457 0.000 2.895 78 T HA 0.519 5.112 4.350 0.406 0.000 0.283 78 T C -0.617 174.336 174.700 0.421 0.000 1.014 78 T CA -0.793 61.521 62.100 0.358 0.000 1.037 78 T CB 0.894 69.893 68.868 0.219 0.000 1.006 78 T HN 0.447 nan 8.240 nan 0.000 0.468 79 D N 2.218 122.798 120.400 0.301 0.000 2.304 79 D HA 0.500 5.383 4.640 0.406 0.000 0.247 79 D C 0.818 177.138 176.300 0.034 0.000 1.089 79 D CA -0.054 54.031 54.000 0.143 0.000 0.910 79 D CB 1.366 42.247 40.800 0.135 0.000 1.199 79 D HN 0.818 nan 8.370 nan 0.000 0.426 80 T N -2.192 112.304 114.554 -0.096 0.000 2.768 80 T HA 0.241 4.834 4.350 0.406 0.000 0.268 80 T C 1.042 175.686 174.700 -0.093 0.000 0.969 80 T CA -0.739 61.317 62.100 -0.073 0.000 1.008 80 T CB 0.916 69.726 68.868 -0.098 0.000 1.371 80 T HN 0.369 nan 8.240 nan 0.000 0.587 81 E N 0.220 120.370 120.200 -0.084 0.000 2.418 81 E HA -0.056 4.537 4.350 0.406 0.000 0.197 81 E C -0.060 176.472 176.600 -0.113 0.000 1.026 81 E CA 0.581 56.936 56.400 -0.077 0.000 0.862 81 E CB -0.194 29.470 29.700 -0.060 0.000 0.799 81 E HN 0.674 nan 8.360 nan 0.000 0.518 82 D N 1.667 121.961 120.400 -0.177 0.000 2.425 82 D HA 0.133 5.016 4.640 0.406 0.000 0.240 82 D C -1.680 174.454 176.300 -0.277 0.000 1.080 82 D CA -2.408 51.462 54.000 -0.218 0.000 0.836 82 D CB 2.041 42.664 40.800 -0.295 0.000 1.125 82 D HN -0.214 nan 8.370 nan 0.000 0.525 83 P HA -0.177 nan 4.420 nan 0.000 0.218 83 P C 0.835 178.027 177.300 -0.181 0.000 1.146 83 P CA 0.924 63.949 63.100 -0.124 0.000 0.820 83 P CB 0.404 32.116 31.700 0.021 0.000 0.778 84 A N -0.743 121.938 122.820 -0.231 0.000 2.095 84 A HA 0.056 4.619 4.320 0.406 0.000 0.212 84 A C 1.186 178.529 177.584 -0.402 0.000 1.162 84 A CA 0.324 52.188 52.037 -0.288 0.000 0.753 84 A CB -0.325 18.553 19.000 -0.203 0.000 0.840 84 A HN 0.146 nan 8.150 nan 0.000 0.468 85 K N 0.398 120.465 120.400 -0.554 0.000 2.268 85 K HA 0.524 5.087 4.320 0.406 0.000 0.276 85 K C -1.473 174.922 176.600 -0.341 0.000 1.080 85 K CA -0.121 55.867 56.287 -0.499 0.000 0.910 85 K CB 0.606 32.596 32.500 -0.851 0.000 1.163 85 K HN 0.285 nan 8.250 nan 0.000 0.465 86 F N 1.210 121.341 119.950 0.301 0.000 2.557 86 F HA 0.450 5.218 4.527 0.402 0.000 0.336 86 F C 0.503 176.574 175.800 0.451 0.000 1.058 86 F CA -1.052 57.178 58.000 0.382 0.000 0.988 86 F CB 1.051 40.349 39.000 0.497 0.000 1.275 86 F HN 0.002 nan 8.300 nan 0.000 0.488 87 K N 2.144 122.893 120.400 0.583 0.000 2.358 87 K HA 0.406 4.969 4.320 0.406 0.000 0.260 87 K C -1.068 175.740 176.600 0.346 0.000 0.956 87 K CA -0.366 56.167 56.287 0.410 0.000 0.834 87 K CB 1.777 34.448 32.500 0.286 0.000 1.102 87 K HN 0.691 nan 8.250 nan 0.000 0.431 88 M N 3.050 122.811 119.600 0.269 0.000 2.227 88 M HA 0.320 5.043 4.480 0.406 0.000 0.335 88 M C -0.800 175.548 176.300 0.080 0.000 1.053 88 M CA -0.822 54.466 55.300 -0.020 0.000 0.973 88 M CB 1.088 33.605 32.600 -0.138 0.000 1.623 88 M HN 0.341 nan 8.290 nan 0.000 0.434 89 K N 5.645 126.045 120.400 -0.000 0.000 2.240 89 K HA 0.461 5.025 4.320 0.406 0.000 0.271 89 K C -1.962 174.729 176.600 0.151 0.000 1.018 89 K CA -0.262 56.094 56.287 0.116 0.000 0.874 89 K CB 0.723 33.310 32.500 0.145 0.000 1.098 89 K HN 0.587 nan 8.250 nan 0.000 0.458 90 Y N 1.485 121.827 120.300 0.070 0.000 2.633 90 Y HA 0.882 5.491 4.550 0.098 0.000 0.339 90 Y C -1.182 174.847 175.900 0.215 0.000 1.045 90 Y CA -1.344 56.720 58.100 -0.059 0.000 1.098 90 Y CB 1.011 39.379 38.460 -0.155 0.000 1.296 90 Y HN 0.773 nan 8.280 nan 0.000 0.494 91 W N -0.207 121.106 121.300 0.023 0.000 2.986 91 W HA 0.760 5.637 4.660 0.363 0.000 0.345 91 W C -1.447 175.056 176.519 -0.027 0.000 1.191 91 W CA -1.610 55.700 57.345 -0.059 0.000 1.170 91 W CB 0.739 30.133 29.460 -0.111 0.000 1.438 91 W HN 0.888 nan 8.180 nan 0.000 0.567 92 G N 0.171 109.060 108.800 0.148 0.000 2.489 92 G HA2 0.516 4.719 3.960 0.406 0.000 0.327 92 G HA3 0.516 4.719 3.960 0.406 0.000 0.327 92 G C 0.365 175.311 174.900 0.076 0.000 1.189 92 G CA -0.440 44.650 45.100 -0.016 0.000 0.962 92 G HN 1.481 nan 8.290 nan 0.000 0.486 93 V N -1.633 118.272 119.914 -0.014 0.000 2.407 93 V HA 0.220 4.583 4.120 0.406 0.000 0.248 93 V C 1.489 177.567 176.094 -0.025 0.000 1.055 93 V CA 1.531 63.844 62.300 0.022 0.000 1.049 93 V CB -1.233 30.584 31.823 -0.011 0.000 0.662 93 V HN 0.929 nan 8.190 nan 0.000 0.455 94 A N 1.029 123.761 122.820 -0.146 0.000 2.327 94 A HA 0.597 5.160 4.320 0.406 0.000 0.283 94 A C 1.500 178.891 177.584 -0.322 0.000 1.127 94 A CA 0.294 52.158 52.037 -0.288 0.000 0.810 94 A CB 0.976 19.598 19.000 -0.630 0.000 1.066 94 A HN 0.665 nan 8.150 nan 0.000 0.492 95 S N 1.419 116.999 115.700 -0.199 0.000 2.395 95 S HA -0.136 4.577 4.470 0.406 0.000 0.225 95 S C 1.431 175.991 174.600 -0.066 0.000 1.027 95 S CA 1.418 59.570 58.200 -0.080 0.000 0.965 95 S CB -0.809 62.408 63.200 0.028 0.000 0.812 95 S HN 1.074 nan 8.310 nan 0.000 0.482 96 F N 1.942 121.930 119.950 0.062 0.000 2.451 96 F HA 0.357 5.132 4.527 0.413 0.000 0.299 96 F C 0.594 176.430 175.800 0.060 0.000 1.101 96 F CA -0.512 57.525 58.000 0.062 0.000 1.436 96 F CB -0.971 38.074 39.000 0.075 0.000 1.074 96 F HN 0.039 nan 8.300 nan 0.000 0.553 97 L N 2.059 123.065 121.223 -0.361 0.000 2.426 97 L HA 0.104 4.687 4.340 0.406 0.000 0.271 97 L C 0.785 177.654 176.870 -0.002 0.000 1.169 97 L CA -0.337 54.411 54.840 -0.153 0.000 0.836 97 L CB 0.611 42.510 42.059 -0.266 0.000 1.112 97 L HN 0.268 nan 8.230 nan 0.000 0.465 98 Q N 2.734 122.579 119.800 0.074 0.000 2.349 98 Q HA 0.039 4.622 4.340 0.406 0.000 0.287 98 Q C -1.028 175.009 176.000 0.062 0.000 1.044 98 Q CA 0.228 56.091 55.803 0.100 0.000 0.918 98 Q CB 0.766 29.607 28.738 0.172 0.000 1.242 98 Q HN 0.417 nan 8.270 nan 0.000 0.405 99 K N 1.300 121.661 120.400 -0.065 0.000 2.258 99 K HA 0.910 5.473 4.320 0.406 0.000 0.236 99 K C -0.624 175.656 176.600 -0.534 0.000 1.008 99 K CA 0.032 56.172 56.287 -0.245 0.000 0.869 99 K CB 2.134 34.567 32.500 -0.113 0.000 1.171 99 K HN 0.871 nan 8.250 nan 0.000 0.447 100 G N 0.269 108.562 108.800 -0.845 0.000 2.316 100 G HA2 0.251 4.454 3.960 0.406 0.000 0.296 100 G HA3 0.251 4.454 3.960 0.406 0.000 0.296 100 G C -1.830 172.828 174.900 -0.403 0.000 1.399 100 G CA -0.928 43.803 45.100 -0.614 0.000 0.833 100 G HN 0.416 nan 8.290 nan 0.000 0.565 101 N N 0.759 119.461 118.700 0.002 0.000 2.504 101 N HA 0.553 5.536 4.740 0.406 0.000 0.280 101 N C -1.649 174.020 175.510 0.264 0.000 1.052 101 N CA -0.575 52.570 53.050 0.159 0.000 0.887 101 N CB 1.814 40.359 38.487 0.097 0.000 1.323 101 N HN 0.426 nan 8.380 nan 0.000 0.509 102 D N 0.352 120.972 120.400 0.366 0.000 2.433 102 D HA 0.277 5.161 4.640 0.406 0.000 0.236 102 D C -0.540 175.925 176.300 0.275 0.000 1.026 102 D CA -0.442 53.740 54.000 0.302 0.000 0.884 102 D CB 1.484 42.513 40.800 0.381 0.000 1.384 102 D HN 0.300 nan 8.370 nan 0.000 0.477 103 D N -0.040 120.462 120.400 0.169 0.000 2.368 103 D HA 0.137 5.021 4.640 0.406 0.000 0.240 103 D C -0.181 176.299 176.300 0.300 0.000 1.169 103 D CA 0.495 54.634 54.000 0.232 0.000 0.906 103 D CB 0.589 41.396 40.800 0.011 0.000 1.187 103 D HN 0.349 nan 8.370 nan 0.000 0.435 104 H N 0.036 119.377 119.070 0.451 0.000 3.177 104 H HA 0.272 5.066 4.556 0.396 0.000 0.314 104 H C -1.524 174.246 175.328 0.736 0.000 1.059 104 H CA -0.704 55.679 56.048 0.558 0.000 1.515 104 H CB 0.289 30.467 29.762 0.694 0.000 1.672 104 H HN 0.175 nan 8.280 nan 0.000 0.514 105 W N 4.710 126.028 121.300 0.030 0.000 2.573 105 W HA 0.487 5.396 4.660 0.415 0.000 0.326 105 W C -0.856 175.590 176.519 -0.123 0.000 1.049 105 W CA -1.007 56.341 57.345 0.005 0.000 1.220 105 W CB 1.328 30.813 29.460 0.042 0.000 1.373 105 W HN 0.278 nan 8.180 nan 0.000 0.507 106 V N 4.917 124.837 119.914 0.011 0.000 2.304 106 V HA 0.020 4.384 4.120 0.406 0.000 0.269 106 V C 0.972 177.001 176.094 -0.109 0.000 1.036 106 V CA -0.380 61.808 62.300 -0.187 0.000 0.840 106 V CB 0.649 32.061 31.823 -0.684 0.000 1.036 106 V HN 0.561 nan 8.190 nan 0.000 0.466 107 V N 1.780 121.682 119.914 -0.021 0.000 2.453 107 V HA 0.076 4.440 4.120 0.406 0.000 0.247 107 V C 0.509 176.585 176.094 -0.031 0.000 1.048 107 V CA 1.870 64.160 62.300 -0.017 0.000 1.049 107 V CB 0.148 31.940 31.823 -0.051 0.000 0.672 107 V HN 0.852 nan 8.190 nan 0.000 0.457 108 D N -1.885 118.498 120.400 -0.030 0.000 2.706 108 D HA 0.569 5.452 4.640 0.406 0.000 0.225 108 D C -0.959 175.287 176.300 -0.090 0.000 1.241 108 D CA 0.430 54.424 54.000 -0.010 0.000 0.784 108 D CB 2.089 42.947 40.800 0.096 0.000 1.521 108 D HN 0.369 nan 8.370 nan 0.000 0.461 109 T N 0.509 114.904 114.554 -0.264 0.000 2.827 109 T HA 0.359 4.952 4.350 0.406 0.000 0.328 109 T C -1.412 172.858 174.700 -0.715 0.000 1.598 109 T CA -0.486 61.241 62.100 -0.622 0.000 1.043 109 T CB 1.116 69.716 68.868 -0.447 0.000 1.447 109 T HN 0.393 nan 8.240 nan 0.000 0.491 110 D N 1.570 121.494 120.400 -0.794 0.000 2.440 110 D HA 0.052 4.936 4.640 0.406 0.000 0.216 110 D C 0.793 177.089 176.300 -0.008 0.000 1.150 110 D CA -0.194 53.582 54.000 -0.374 0.000 0.832 110 D CB -0.448 40.286 40.800 -0.110 0.000 0.992 110 D HN 0.627 nan 8.370 nan 0.000 0.502 111 Y N 1.475 121.848 120.300 0.121 0.000 2.551 111 Y HA -0.245 4.548 4.550 0.405 0.000 0.253 111 Y C 1.230 177.191 175.900 0.102 0.000 1.206 111 Y CA 1.496 59.748 58.100 0.254 0.000 1.646 111 Y CB -0.610 37.933 38.460 0.138 0.000 0.964 111 Y HN 0.115 nan 8.280 nan 0.000 0.652 112 D N -1.809 118.710 120.400 0.198 0.000 2.271 112 D HA -0.044 4.840 4.640 0.406 0.000 0.206 112 D C 2.067 178.402 176.300 0.058 0.000 0.967 112 D CA 1.752 55.796 54.000 0.074 0.000 0.867 112 D CB -0.129 40.725 40.800 0.089 0.000 0.960 112 D HN 0.540 nan 8.370 nan 0.000 0.509 113 T N -3.205 111.453 114.554 0.174 0.000 3.051 113 T HA 0.131 4.724 4.350 0.406 0.000 0.254 113 T C 0.127 175.135 174.700 0.513 0.000 0.916 113 T CA -0.378 61.883 62.100 0.267 0.000 0.894 113 T CB 0.297 69.336 68.868 0.285 0.000 1.251 113 T HN 0.170 nan 8.240 nan 0.000 0.517 114 Y N 0.397 120.971 120.300 0.457 0.000 2.581 114 Y HA 0.863 5.656 4.550 0.404 0.000 0.337 114 Y C -1.438 174.590 175.900 0.214 0.000 1.108 114 Y CA -2.004 56.357 58.100 0.435 0.000 1.033 114 Y CB 1.131 39.723 38.460 0.220 0.000 1.318 114 Y HN 0.291 nan 8.280 nan 0.000 0.459 115 A N 3.526 126.353 122.820 0.011 0.000 2.486 115 A HA 0.734 5.297 4.320 0.406 0.000 0.300 115 A C -2.428 175.229 177.584 0.121 0.000 1.048 115 A CA -0.754 51.163 52.037 -0.200 0.000 0.696 115 A CB 1.983 20.523 19.000 -0.767 0.000 1.278 115 A HN 0.848 nan 8.150 nan 0.000 0.405 116 L N 3.353 124.643 121.223 0.112 0.000 2.342 116 L HA 0.480 5.064 4.340 0.406 0.000 0.276 116 L C -0.663 176.281 176.870 0.124 0.000 0.997 116 L CA -0.165 54.755 54.840 0.134 0.000 0.838 116 L CB 0.978 43.103 42.059 0.110 0.000 1.224 116 L HN 1.081 nan 8.230 nan 0.000 0.416 117 H N 4.770 123.895 119.070 0.092 0.000 2.525 117 H HA 0.604 5.400 4.556 0.399 0.000 0.340 117 H C -1.968 173.412 175.328 0.087 0.000 1.168 117 H CA -0.321 55.766 56.048 0.065 0.000 1.247 117 H CB 1.786 31.652 29.762 0.173 0.000 1.568 117 H HN 0.509 nan 8.280 nan 0.000 0.536 118 Y N 1.626 121.231 120.300 -1.159 0.000 2.521 118 Y HA 0.440 5.244 4.550 0.423 0.000 0.332 118 Y C -1.723 173.554 175.900 -1.038 0.000 1.121 118 Y CA -0.572 56.928 58.100 -1.000 0.000 1.037 118 Y CB 1.910 40.075 38.460 -0.493 0.000 1.330 118 Y HN 0.799 nan 8.280 nan 0.000 0.452 119 S N 4.693 119.289 115.700 -1.841 0.000 2.603 119 S HA 0.430 5.144 4.470 0.406 0.000 0.274 119 S C -1.883 171.853 174.600 -1.440 0.000 1.168 119 S CA -0.537 56.778 58.200 -1.476 0.000 0.963 119 S CB 0.681 63.209 63.200 -1.119 0.000 1.078 119 S HN 0.932 nan 8.310 nan 0.000 0.477 120 c N 6.663 124.620 118.600 -1.072 0.000 2.223 120 c HA 0.556 5.370 4.570 0.406 0.000 0.324 120 c C 1.483 175.372 174.090 -0.336 0.000 1.196 120 c CA -0.469 55.500 56.329 -0.600 0.000 1.628 120 c CB -0.827 41.482 42.510 -0.335 0.000 2.229 120 c HN 1.123 nan 8.230 nan 0.000 0.486 121 R N 1.626 121.993 120.500 -0.221 0.000 2.153 121 R HA 0.047 4.631 4.340 0.406 0.000 0.218 121 R C 0.058 176.327 176.300 -0.053 0.000 1.072 121 R CA 0.801 56.851 56.100 -0.083 0.000 0.990 121 R CB 0.186 30.480 30.300 -0.011 0.000 0.889 121 R HN 0.730 nan 8.270 nan 0.000 0.452 122 E N 0.428 120.588 120.200 -0.067 0.000 2.260 122 E HA 0.231 4.824 4.350 0.406 0.000 0.266 122 E C -1.815 174.764 176.600 -0.035 0.000 0.887 122 E CA -0.546 55.831 56.400 -0.037 0.000 0.777 122 E CB 1.168 30.851 29.700 -0.028 0.000 1.205 122 E HN -0.121 nan 8.360 nan 0.000 0.414 123 L N 4.165 125.376 121.223 -0.020 0.000 2.334 123 L HA 0.496 5.079 4.340 0.406 0.000 0.277 123 L C 0.262 177.127 176.870 -0.007 0.000 1.075 123 L CA -0.269 54.565 54.840 -0.011 0.000 0.804 123 L CB 1.035 43.093 42.059 -0.001 0.000 1.174 123 L HN 0.596 nan 8.230 nan 0.000 0.438 124 N N 1.255 119.951 118.700 -0.007 0.000 2.418 124 N HA 0.157 5.140 4.740 0.406 0.000 0.283 124 N C 0.525 176.031 175.510 -0.007 0.000 1.267 124 N CA -0.486 52.560 53.050 -0.007 0.000 0.975 124 N CB 0.639 39.122 38.487 -0.007 0.000 1.167 124 N HN 0.531 nan 8.380 nan 0.000 0.581 125 E N 0.193 120.389 120.200 -0.006 0.000 2.358 125 E HA -0.107 4.486 4.350 0.406 0.000 0.195 125 E C 0.049 176.643 176.600 -0.009 0.000 1.010 125 E CA 0.762 57.159 56.400 -0.006 0.000 0.856 125 E CB -0.003 29.694 29.700 -0.005 0.000 0.795 125 E HN 0.539 nan 8.360 nan 0.000 0.504 126 D N -0.839 119.554 120.400 -0.012 0.000 2.424 126 D HA 0.087 4.970 4.640 0.406 0.000 0.220 126 D C 1.222 177.505 176.300 -0.027 0.000 1.150 126 D CA 0.366 54.356 54.000 -0.018 0.000 0.831 126 D CB 0.367 41.157 40.800 -0.016 0.000 0.981 126 D HN 0.135 nan 8.370 nan 0.000 0.500 127 G N 0.878 109.663 108.800 -0.025 0.000 2.234 127 G HA2 -0.317 3.887 3.960 0.406 0.000 0.260 127 G HA3 -0.317 3.887 3.960 0.406 0.000 0.260 127 G C 0.597 175.466 174.900 -0.052 0.000 0.987 127 G CA 0.744 45.823 45.100 -0.036 0.000 0.625 127 G HN 0.769 nan 8.290 nan 0.000 0.532 128 T N -2.000 112.529 114.554 -0.042 0.000 2.882 128 T HA 0.494 5.087 4.350 0.406 0.000 0.287 128 T C 0.811 175.511 174.700 0.001 0.000 1.014 128 T CA -0.043 62.037 62.100 -0.034 0.000 1.049 128 T CB 1.869 70.729 68.868 -0.014 0.000 1.001 128 T HN 0.995 nan 8.240 nan 0.000 0.525 129 c N 2.048 120.675 118.600 0.045 0.000 2.585 129 c HA 0.644 5.457 4.570 0.406 0.000 0.406 129 c C 1.737 175.836 174.090 0.016 0.000 1.312 129 c CA 0.128 56.484 56.329 0.045 0.000 1.924 129 c CB -1.219 41.363 42.510 0.120 0.000 2.578 129 c HN 1.063 nan 8.230 nan 0.000 0.580 130 A N 3.440 126.254 122.820 -0.010 0.000 1.887 130 A HA 0.165 4.729 4.320 0.406 0.000 0.212 130 A C 0.571 178.133 177.584 -0.036 0.000 1.198 130 A CA 1.101 53.127 52.037 -0.018 0.000 0.628 130 A CB -0.159 18.830 19.000 -0.018 0.000 0.847 130 A HN 0.855 nan 8.150 nan 0.000 0.449 131 D N -0.533 119.834 120.400 -0.056 0.000 2.696 131 D HA 0.529 5.412 4.640 0.406 0.000 0.251 131 D C -0.805 175.415 176.300 -0.133 0.000 1.188 131 D CA 0.236 54.187 54.000 -0.082 0.000 0.876 131 D CB 1.492 42.253 40.800 -0.065 0.000 1.334 131 D HN 0.279 nan 8.370 nan 0.000 0.540 132 S N 2.088 117.687 115.700 -0.168 0.000 2.579 132 S HA 0.797 5.510 4.470 0.406 0.000 0.272 132 S C -1.188 173.242 174.600 -0.284 0.000 1.141 132 S CA -0.937 57.085 58.200 -0.297 0.000 0.843 132 S CB 1.176 64.204 63.200 -0.285 0.000 1.122 132 S HN 0.493 nan 8.310 nan 0.000 0.468 133 Y N -1.214 118.782 120.300 -0.507 0.000 2.609 133 Y HA 0.901 5.691 4.550 0.399 0.000 0.342 133 Y C -0.473 175.145 175.900 -0.470 0.000 1.058 133 Y CA -0.900 56.881 58.100 -0.531 0.000 1.055 133 Y CB 1.427 39.474 38.460 -0.689 0.000 1.292 133 Y HN 0.944 nan 8.280 nan 0.000 0.476 134 S N 1.067 116.591 115.700 -0.293 0.000 2.537 134 S HA 0.766 5.479 4.470 0.406 0.000 0.270 134 S C -2.237 172.272 174.600 -0.151 0.000 1.142 134 S CA -0.576 57.497 58.200 -0.212 0.000 0.870 134 S CB 0.801 63.946 63.200 -0.092 0.000 1.112 134 S HN 0.550 nan 8.310 nan 0.000 0.466 135 F N 1.806 121.908 119.950 0.253 0.000 2.563 135 F HA 0.677 5.434 4.527 0.382 0.000 0.316 135 F C -0.367 175.335 175.800 -0.163 0.000 1.076 135 F CA -0.647 57.334 58.000 -0.032 0.000 0.921 135 F CB 2.319 41.071 39.000 -0.413 0.000 1.209 135 F HN 0.334 nan 8.300 nan 0.000 0.462 136 V N 4.133 124.056 119.914 0.016 0.000 2.376 136 V HA 0.415 4.778 4.120 0.406 0.000 0.287 136 V C -0.797 175.305 176.094 0.014 0.000 1.015 136 V CA -0.771 61.553 62.300 0.039 0.000 0.834 136 V CB 0.801 32.678 31.823 0.089 0.000 1.001 136 V HN 0.464 nan 8.190 nan 0.000 0.428 137 F N 2.099 122.202 119.950 0.255 0.000 2.483 137 F HA 0.785 5.549 4.527 0.395 0.000 0.329 137 F C 0.594 176.663 175.800 0.450 0.000 1.064 137 F CA -0.543 57.641 58.000 0.306 0.000 0.986 137 F CB 2.120 41.200 39.000 0.132 0.000 1.218 137 F HN 0.425 nan 8.300 nan 0.000 0.484 138 S N 0.592 116.779 115.700 0.812 0.000 2.549 138 S HA 0.455 5.168 4.470 0.406 0.000 0.280 138 S C 0.603 175.542 174.600 0.565 0.000 1.109 138 S CA -0.781 57.819 58.200 0.666 0.000 0.905 138 S CB 1.461 64.913 63.200 0.420 0.000 1.081 138 S HN 0.599 nan 8.310 nan 0.000 0.477 139 R N 1.341 121.984 120.500 0.238 0.000 2.148 139 R HA 0.112 4.696 4.340 0.406 0.000 0.223 139 R C -0.106 176.277 176.300 0.137 0.000 1.088 139 R CA 0.610 56.660 56.100 -0.084 0.000 0.985 139 R CB -0.581 29.546 30.300 -0.288 0.000 0.880 139 R HN 0.633 nan 8.270 nan 0.000 0.451 140 D N 1.295 121.769 120.400 0.122 0.000 2.317 140 D HA 0.106 4.989 4.640 0.406 0.000 0.234 140 D C -1.587 174.649 176.300 -0.107 0.000 1.112 140 D CA -2.475 51.528 54.000 0.006 0.000 0.840 140 D CB 1.648 42.459 40.800 0.019 0.000 1.078 140 D HN -0.089 nan 8.370 nan 0.000 0.486 141 P HA -0.145 nan 4.420 nan 0.000 0.226 141 P C 0.718 177.877 177.300 -0.236 0.000 1.146 141 P CA 0.645 63.341 63.100 -0.673 0.000 0.773 141 P CB 0.556 31.672 31.700 -0.973 0.000 0.772 142 K N -0.515 119.808 120.400 -0.127 0.000 2.400 142 K HA 0.300 4.863 4.320 0.406 0.000 0.194 142 K C 1.144 177.752 176.600 0.013 0.000 1.033 142 K CA 0.646 56.907 56.287 -0.043 0.000 1.021 142 K CB -0.191 32.288 32.500 -0.036 0.000 0.808 142 K HN 0.280 nan 8.250 nan 0.000 0.505 143 G N -0.381 108.444 108.800 0.042 0.000 2.498 143 G HA2 -0.118 4.085 3.960 0.406 0.000 0.651 143 G HA3 -0.118 4.085 3.960 0.406 0.000 0.651 143 G C -1.501 173.451 174.900 0.087 0.000 1.284 143 G CA -0.983 44.167 45.100 0.084 0.000 0.950 143 G HN -0.057 nan 8.290 nan 0.000 0.511 144 L N 0.617 121.892 121.223 0.088 0.000 2.399 144 L HA 0.604 5.187 4.340 0.406 0.000 0.265 144 L C -1.584 175.309 176.870 0.039 0.000 1.089 144 L CA -1.522 53.363 54.840 0.075 0.000 0.802 144 L CB 0.283 42.377 42.059 0.059 0.000 1.180 144 L HN 0.421 nan 8.230 nan 0.000 0.454 145 P HA 0.263 nan 4.420 nan 0.000 0.274 145 P C -2.021 175.277 177.300 -0.003 0.000 1.246 145 P CA -1.232 61.878 63.100 0.017 0.000 0.795 145 P CB 0.107 31.821 31.700 0.024 0.000 1.006 146 P HA -0.175 nan 4.420 nan 0.000 0.219 146 P C 1.212 178.494 177.300 -0.030 0.000 1.146 146 P CA 1.289 64.379 63.100 -0.017 0.000 0.808 146 P CB 0.208 31.902 31.700 -0.010 0.000 0.779 147 E N -0.626 119.559 120.200 -0.025 0.000 2.230 147 E HA 0.009 4.602 4.350 0.406 0.000 0.192 147 E C 1.902 178.462 176.600 -0.067 0.000 0.987 147 E CA 0.900 57.280 56.400 -0.033 0.000 0.841 147 E CB -0.831 28.862 29.700 -0.012 0.000 0.783 147 E HN 0.040 nan 8.360 nan 0.000 0.481 148 A N 0.057 122.830 122.820 -0.077 0.000 2.072 148 A HA -0.073 4.490 4.320 0.406 0.000 0.216 148 A C 1.884 179.332 177.584 -0.226 0.000 1.156 148 A CA 0.766 52.697 52.037 -0.176 0.000 0.701 148 A CB -0.237 18.703 19.000 -0.100 0.000 0.816 148 A HN 0.237 nan 8.150 nan 0.000 0.458 149 Q N 0.012 119.735 119.800 -0.128 0.000 2.230 149 Q HA -0.079 4.504 4.340 0.406 0.000 0.202 149 Q C 1.679 177.601 176.000 -0.130 0.000 0.963 149 Q CA 1.308 57.041 55.803 -0.117 0.000 0.866 149 Q CB -0.141 28.557 28.738 -0.066 0.000 0.931 149 Q HN 0.607 nan 8.270 nan 0.000 0.452 150 K N 0.449 120.781 120.400 -0.114 0.000 2.155 150 K HA -0.035 4.529 4.320 0.406 0.000 0.203 150 K C 1.914 178.439 176.600 -0.126 0.000 1.052 150 K CA 0.843 57.070 56.287 -0.100 0.000 0.948 150 K CB 0.090 32.547 32.500 -0.072 0.000 0.728 150 K HN 0.198 nan 8.250 nan 0.000 0.448 151 I N 0.464 120.930 120.570 -0.174 0.000 2.233 151 I HA -0.227 4.186 4.170 0.406 0.000 0.243 151 I C 2.182 178.168 176.117 -0.218 0.000 1.093 151 I CA 0.835 62.017 61.300 -0.198 0.000 1.380 151 I CB -0.329 37.490 38.000 -0.301 0.000 1.067 151 I HN -0.122 nan 8.210 nan 0.000 0.413 152 V N 2.145 121.892 119.914 -0.279 0.000 2.287 152 V HA -0.291 4.073 4.120 0.406 0.000 0.248 152 V C 2.651 178.611 176.094 -0.223 0.000 1.053 152 V CA 2.474 64.628 62.300 -0.242 0.000 1.027 152 V CB -0.995 30.693 31.823 -0.226 0.000 0.646 152 V HN 0.541 nan 8.190 nan 0.000 0.447 153 R N 0.577 120.960 120.500 -0.195 0.000 2.189 153 R HA -0.178 4.405 4.340 0.406 0.000 0.223 153 R C 2.150 178.360 176.300 -0.149 0.000 1.092 153 R CA 1.637 57.627 56.100 -0.183 0.000 0.989 153 R CB -0.498 29.721 30.300 -0.135 0.000 0.876 153 R HN 0.580 nan 8.270 nan 0.000 0.457 154 Q N 0.662 120.385 119.800 -0.128 0.000 2.187 154 Q HA -0.042 4.542 4.340 0.406 0.000 0.199 154 Q C 1.677 177.610 176.000 -0.111 0.000 0.957 154 Q CA 0.677 56.420 55.803 -0.099 0.000 0.857 154 Q CB 0.212 28.904 28.738 -0.077 0.000 0.929 154 Q HN 0.253 nan 8.270 nan 0.000 0.453 155 R N 0.560 120.981 120.500 -0.131 0.000 2.096 155 R HA -0.107 4.476 4.340 0.406 0.000 0.235 155 R C 2.137 178.328 176.300 -0.181 0.000 1.127 155 R CA 1.351 57.368 56.100 -0.139 0.000 0.968 155 R CB -0.519 29.710 30.300 -0.118 0.000 0.861 155 R HN 0.482 nan 8.270 nan 0.000 0.440 156 Q N 0.073 119.746 119.800 -0.212 0.000 2.050 156 Q HA -0.062 4.521 4.340 0.406 0.000 0.202 156 Q C 2.266 178.193 176.000 -0.122 0.000 0.980 156 Q CA 1.273 56.951 55.803 -0.207 0.000 0.840 156 Q CB -0.153 28.351 28.738 -0.389 0.000 0.898 156 Q HN 0.309 nan 8.270 nan 0.000 0.424 157 I N 1.717 122.221 120.570 -0.110 0.000 2.142 157 I HA -0.268 4.146 4.170 0.406 0.000 0.240 157 I C 1.596 177.667 176.117 -0.076 0.000 1.078 157 I CA 1.471 62.729 61.300 -0.070 0.000 1.343 157 I CB -0.603 37.363 38.000 -0.056 0.000 1.046 157 I HN 0.327 nan 8.210 nan 0.000 0.405 158 D N 0.680 121.021 120.400 -0.097 0.000 2.392 158 D HA -0.141 4.742 4.640 0.406 0.000 0.228 158 D C 1.727 177.907 176.300 -0.200 0.000 1.003 158 D CA 0.804 54.754 54.000 -0.083 0.000 0.917 158 D CB -0.407 40.362 40.800 -0.051 0.000 0.890 158 D HN 0.359 nan 8.370 nan 0.000 0.532 159 L N -0.796 120.223 121.223 -0.340 0.000 2.616 159 L HA 0.167 4.750 4.340 0.406 0.000 0.229 159 L C 0.196 176.850 176.870 -0.359 0.000 1.110 159 L CA -0.154 54.235 54.840 -0.753 0.000 0.884 159 L CB 0.170 41.814 42.059 -0.692 0.000 1.115 159 L HN 0.123 nan 8.230 nan 0.000 0.481 160 c N 0.105 118.642 118.600 -0.104 0.000 4.497 160 c HA -0.158 4.656 4.570 0.406 0.000 0.292 160 c C 1.315 175.410 174.090 0.008 0.000 1.366 160 c CA 0.156 56.489 56.329 0.007 0.000 1.987 160 c CB -2.750 39.821 42.510 0.102 0.000 1.241 160 c HN 0.495 nan 8.230 nan 0.000 0.788 161 L N -0.405 120.830 121.223 0.019 0.000 2.966 161 L HA 0.164 4.747 4.340 0.406 0.000 0.262 161 L C 0.331 177.324 176.870 0.206 0.000 1.165 161 L CA -0.214 54.684 54.840 0.095 0.000 0.978 161 L CB 0.034 42.177 42.059 0.140 0.000 1.337 161 L HN 0.359 nan 8.230 nan 0.000 0.563 162 D N 1.562 122.026 120.400 0.106 0.000 2.730 162 D HA -0.083 4.800 4.640 0.406 0.000 0.225 162 D C 0.658 177.011 176.300 0.089 0.000 1.107 162 D CA 0.315 54.356 54.000 0.068 0.000 0.837 162 D CB 0.168 40.976 40.800 0.013 0.000 1.171 162 D HN 0.061 nan 8.370 nan 0.000 0.498 163 R N 0.573 121.131 120.500 0.096 0.000 3.989 163 R HA -0.239 4.344 4.340 0.406 0.000 0.377 163 R C 0.310 176.664 176.300 0.089 0.000 1.158 163 R CA 1.099 57.245 56.100 0.077 0.000 1.035 163 R CB -1.032 29.288 30.300 0.034 0.000 1.557 163 R HN 0.498 nan 8.270 nan 0.000 0.551 164 K N -0.493 119.996 120.400 0.148 0.000 2.374 164 K HA 0.135 4.699 4.320 0.406 0.000 0.202 164 K C -0.431 176.149 176.600 -0.033 0.000 1.040 164 K CA 0.100 56.402 56.287 0.025 0.000 1.085 164 K CB 0.514 32.979 32.500 -0.058 0.000 0.873 164 K HN 0.010 nan 8.250 nan 0.000 0.539 165 Y N 1.198 121.472 120.300 -0.042 0.000 2.307 165 Y HA 0.295 5.091 4.550 0.409 0.000 0.324 165 Y C 0.288 176.171 175.900 -0.027 0.000 1.238 165 Y CA -0.556 57.520 58.100 -0.041 0.000 1.280 165 Y CB 0.841 39.277 38.460 -0.039 0.000 1.248 165 Y HN -0.192 nan 8.280 nan 0.000 0.508 166 R N 0.926 121.495 120.500 0.116 0.000 2.561 166 R HA 0.579 5.162 4.340 0.406 0.000 0.297 166 R C -1.759 174.588 176.300 0.078 0.000 0.969 166 R CA -0.774 55.365 56.100 0.066 0.000 0.879 166 R CB 1.303 31.613 30.300 0.016 0.000 1.178 166 R HN 0.561 nan 8.270 nan 0.000 0.445 167 V N 6.273 126.226 119.914 0.065 0.000 2.493 167 V HA 0.044 4.408 4.120 0.406 0.000 0.292 167 V C 0.716 176.833 176.094 0.039 0.000 1.016 167 V CA 0.502 62.839 62.300 0.063 0.000 1.097 167 V CB 0.444 32.296 31.823 0.049 0.000 0.947 167 V HN 0.640 nan 8.190 nan 0.000 0.479 168 I N 6.083 126.681 120.570 0.048 0.000 2.428 168 I HA 0.380 4.793 4.170 0.406 0.000 0.289 168 I C 0.116 176.155 176.117 -0.130 0.000 1.019 168 I CA -0.210 61.075 61.300 -0.025 0.000 1.351 168 I CB 1.581 39.599 38.000 0.030 0.000 1.412 168 I HN 0.534 nan 8.210 nan 0.000 0.513 169 V N 3.190 122.968 119.914 -0.226 0.000 2.919 169 V HA 0.579 4.942 4.120 0.406 0.000 0.316 169 V C -0.692 175.136 176.094 -0.443 0.000 1.077 169 V CA -0.606 61.559 62.300 -0.224 0.000 0.977 169 V CB 1.989 33.771 31.823 -0.067 0.000 1.039 169 V HN 0.623 nan 8.190 nan 0.000 0.441 170 H N 3.104 122.219 119.070 0.075 0.000 2.906 170 H HA 0.440 5.238 4.556 0.404 0.000 0.324 170 H C -1.002 174.370 175.328 0.074 0.000 0.973 170 H CA -0.281 55.819 56.048 0.087 0.000 1.321 170 H CB 1.624 31.443 29.762 0.095 0.000 1.535 170 H HN 0.995 nan 8.280 nan 0.000 0.518 171 N N 0.587 119.391 118.700 0.173 0.000 2.610 171 N HA 0.184 5.167 4.740 0.406 0.000 0.307 171 N C 1.077 176.677 175.510 0.149 0.000 1.813 171 N CA -0.133 53.000 53.050 0.139 0.000 0.901 171 N CB 0.876 39.430 38.487 0.111 0.000 1.354 171 N HN 0.741 nan 8.380 nan 0.000 0.491 172 G N 0.014 108.905 108.800 0.152 0.000 2.309 172 G HA2 -0.412 3.791 3.960 0.406 0.000 0.286 172 G HA3 -0.412 3.791 3.960 0.406 0.000 0.286 172 G C 0.472 175.440 174.900 0.112 0.000 1.002 172 G CA 0.754 45.923 45.100 0.115 0.000 0.786 172 G HN 0.515 nan 8.290 nan 0.000 0.511 173 F N -0.192 119.779 119.950 0.035 0.000 2.333 173 F HA -0.041 4.729 4.527 0.406 0.000 0.300 173 F C 2.288 178.092 175.800 0.007 0.000 1.083 173 F CA 2.054 60.062 58.000 0.014 0.000 1.395 173 F CB 0.048 39.053 39.000 0.007 0.000 1.056 173 F HN 0.284 nan 8.300 nan 0.000 0.529 174 c N -0.830 117.881 118.600 0.186 0.000 3.228 174 c HA 0.301 5.114 4.570 0.406 0.000 0.290 174 c C 1.374 175.484 174.090 0.032 0.000 1.301 174 c CA -0.296 56.095 56.329 0.104 0.000 1.703 174 c CB -1.328 41.283 42.510 0.167 0.000 2.141 174 c HN 0.218 nan 8.230 nan 0.000 0.656 175 S N 0.000 115.719 115.700 0.032 0.000 2.498 175 S HA 0.000 4.713 4.470 0.406 0.000 0.327 175 S CA 0.000 58.208 58.200 0.013 0.000 1.107 175 S CB 0.000 63.217 63.200 0.028 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517