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 1dpf_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DVACGKTCLL IVFSKDQFPA VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRARPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTARELA KMKQEPVKPA EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.021 0.000 1.274 3 A CA 0.000 52.047 52.037 0.016 0.000 0.836 3 A CB 0.000 19.008 19.000 0.014 0.000 0.831 4 I N 2.352 122.937 120.570 0.025 0.000 2.312 4 I HA 0.434 4.598 4.170 -0.010 0.000 0.291 4 I C 0.631 176.771 176.117 0.037 0.000 1.031 4 I CA -0.165 61.152 61.300 0.028 0.000 1.293 4 I CB 1.148 39.164 38.000 0.027 0.000 1.403 4 I HN 0.669 nan 8.210 nan 0.000 0.484 5 R N 6.170 126.694 120.500 0.040 0.000 2.494 5 R HA 0.463 4.797 4.340 -0.010 0.000 0.305 5 R C -1.163 175.173 176.300 0.060 0.000 0.959 5 R CA -0.802 55.331 56.100 0.055 0.000 0.864 5 R CB 1.185 31.521 30.300 0.059 0.000 1.159 5 R HN 0.388 nan 8.270 nan 0.000 0.446 6 K N 3.455 123.899 120.400 0.074 0.000 2.345 6 K HA 0.217 4.531 4.320 -0.010 0.000 0.255 6 K C -0.984 175.681 176.600 0.108 0.000 0.934 6 K CA -0.720 55.608 56.287 0.068 0.000 0.801 6 K CB 2.064 34.590 32.500 0.044 0.000 1.137 6 K HN 0.497 nan 8.250 nan 0.000 0.424 7 K N 3.728 124.190 120.400 0.104 0.000 2.276 7 K HA 0.289 4.603 4.320 -0.010 0.000 0.285 7 K C -0.794 175.881 176.600 0.124 0.000 1.062 7 K CA -0.418 55.962 56.287 0.156 0.000 0.918 7 K CB 0.558 33.109 32.500 0.086 0.000 1.055 7 K HN 0.547 nan 8.250 nan 0.000 0.477 8 L N 5.520 126.867 121.223 0.207 0.000 2.325 8 L HA 0.443 4.777 4.340 -0.010 0.000 0.281 8 L C -1.473 175.519 176.870 0.203 0.000 1.004 8 L CA -0.850 54.079 54.840 0.147 0.000 0.823 8 L CB 1.626 43.763 42.059 0.129 0.000 1.236 8 L HN 0.407 nan 8.230 nan 0.000 0.415 9 V N 6.346 126.333 119.914 0.121 0.000 2.459 9 V HA 0.440 4.554 4.120 -0.010 0.000 0.295 9 V C -0.140 175.999 176.094 0.076 0.000 1.029 9 V CA -0.513 61.873 62.300 0.143 0.000 0.874 9 V CB 1.853 33.751 31.823 0.125 0.000 0.985 9 V HN 0.671 nan 8.190 nan 0.000 0.438 10 I N 6.369 126.968 120.570 0.048 0.000 2.378 10 I HA 0.743 4.907 4.170 -0.010 0.000 0.291 10 I C -0.431 175.625 176.117 -0.103 0.000 0.992 10 I CA -0.436 60.835 61.300 -0.048 0.000 1.154 10 I CB 1.439 39.393 38.000 -0.077 0.000 1.315 10 I HN 0.605 nan 8.210 nan 0.000 0.448 11 V N 4.144 123.937 119.914 -0.202 0.000 3.126 11 V HA 1.124 5.238 4.120 -0.010 0.000 0.314 11 V C -0.248 175.412 176.094 -0.722 0.000 1.138 11 V CA 0.004 62.026 62.300 -0.463 0.000 1.034 11 V CB 1.263 32.847 31.823 -0.399 0.000 1.075 11 V HN 1.107 nan 8.190 nan 0.000 0.442 12 G N 0.506 108.506 108.800 -1.333 0.000 2.353 12 G HA2 0.311 4.265 3.960 -0.010 0.000 0.308 12 G HA3 0.311 4.265 3.960 -0.010 0.000 0.308 12 G C -1.697 172.909 174.900 -0.490 0.000 1.418 12 G CA -0.570 43.908 45.100 -1.036 0.000 0.966 12 G HN 0.939 nan 8.290 nan 0.000 0.638 13 D N -0.601 119.852 120.400 0.088 0.000 2.378 13 D HA 0.325 4.959 4.640 -0.010 0.000 0.238 13 D C 1.224 177.591 176.300 0.111 0.000 1.180 13 D CA -0.021 54.149 54.000 0.284 0.000 0.895 13 D CB 1.083 42.061 40.800 0.295 0.000 1.192 13 D HN 0.345 nan 8.370 nan 0.000 0.438 14 V N 1.036 121.024 119.914 0.122 0.000 2.694 14 V HA 0.209 4.323 4.120 -0.010 0.000 0.306 14 V C 1.231 177.352 176.094 0.045 0.000 1.054 14 V CA 0.866 63.201 62.300 0.058 0.000 1.161 14 V CB 0.359 32.213 31.823 0.051 0.000 0.916 14 V HN 0.845 nan 8.190 nan 0.000 0.490 15 A N 2.722 125.555 122.820 0.022 0.000 2.899 15 A HA -0.255 4.059 4.320 -0.010 0.000 0.257 15 A C 1.319 178.913 177.584 0.016 0.000 1.335 15 A CA 1.082 53.130 52.037 0.019 0.000 0.924 15 A CB -2.283 16.733 19.000 0.028 0.000 1.105 15 A HN 1.982 nan 8.150 nan 0.000 0.765 16 C N -2.116 117.188 119.300 0.007 0.000 2.626 16 C HA 0.554 5.008 4.460 -0.010 0.000 0.266 16 C C 2.043 177.007 174.990 -0.043 0.000 1.317 16 C CA 0.631 59.648 59.018 -0.002 0.000 1.716 16 C CB -1.038 26.710 27.740 0.013 0.000 1.819 16 C HN 2.601 nan 8.230 nan 0.000 0.578 17 G N 0.974 109.749 108.800 -0.042 0.000 2.144 17 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.218 17 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.218 17 G C 0.789 175.647 174.900 -0.071 0.000 0.988 17 G CA 0.387 45.455 45.100 -0.053 0.000 0.659 17 G HN 0.577 nan 8.290 nan 0.000 0.522 18 K N -0.226 120.126 120.400 -0.081 0.000 2.009 18 K HA -0.075 4.240 4.320 -0.010 0.000 0.210 18 K C 2.581 179.123 176.600 -0.096 0.000 1.049 18 K CA 1.959 58.187 56.287 -0.098 0.000 0.929 18 K CB -0.388 32.048 32.500 -0.108 0.000 0.714 18 K HN 0.342 nan 8.250 nan 0.000 0.440 19 T N 0.995 115.511 114.554 -0.063 0.000 2.708 19 T HA -0.154 4.190 4.350 -0.010 0.000 0.266 19 T C 2.195 176.849 174.700 -0.076 0.000 1.037 19 T CA 1.209 63.279 62.100 -0.049 0.000 1.146 19 T CB -0.480 68.413 68.868 0.043 0.000 0.865 19 T HN 0.292 nan 8.240 nan 0.000 0.435 20 C N 1.027 120.301 119.300 -0.043 0.000 2.422 20 C HA 0.060 4.514 4.460 -0.010 0.000 0.279 20 C C 2.603 177.562 174.990 -0.051 0.000 1.305 20 C CA 0.103 59.100 59.018 -0.035 0.000 1.757 20 C CB -1.345 26.384 27.740 -0.020 0.000 1.962 20 C HN 0.462 nan 8.230 nan 0.000 0.499 21 L N 0.460 121.650 121.223 -0.055 0.000 2.056 21 L HA -0.035 4.300 4.340 -0.010 0.000 0.207 21 L C 2.248 179.123 176.870 0.007 0.000 1.078 21 L CA 1.848 56.691 54.840 0.004 0.000 0.749 21 L CB -0.682 41.377 42.059 -0.000 0.000 0.901 21 L HN 0.288 nan 8.230 nan 0.000 0.433 22 L N -1.176 119.940 121.223 -0.178 0.000 2.093 22 L HA -0.193 4.141 4.340 -0.010 0.000 0.208 22 L C 2.528 179.094 176.870 -0.506 0.000 1.085 22 L CA 1.272 55.834 54.840 -0.462 0.000 0.755 22 L CB -0.487 40.900 42.059 -1.120 0.000 0.904 22 L HN 0.261 nan 8.230 nan 0.000 0.435 23 I N -0.647 119.719 120.570 -0.339 0.000 2.179 23 I HA -0.264 3.900 4.170 -0.010 0.000 0.242 23 I C 2.477 178.541 176.117 -0.089 0.000 1.088 23 I CA 1.123 62.364 61.300 -0.098 0.000 1.357 23 I CB -0.271 37.734 38.000 0.008 0.000 1.051 23 I HN 0.002 nan 8.210 nan 0.000 0.409 24 V N 0.632 120.508 119.914 -0.063 0.000 2.407 24 V HA -0.297 3.817 4.120 -0.010 0.000 0.248 24 V C 2.244 178.307 176.094 -0.052 0.000 1.055 24 V CA 1.910 64.190 62.300 -0.034 0.000 1.049 24 V CB -0.719 31.106 31.823 0.004 0.000 0.662 24 V HN 0.396 nan 8.190 nan 0.000 0.455 25 F N 1.533 121.324 119.950 -0.266 0.000 2.113 25 F HA -0.149 4.372 4.527 -0.010 0.000 0.297 25 F C 2.545 178.158 175.800 -0.312 0.000 1.103 25 F CA 1.898 59.640 58.000 -0.430 0.000 1.248 25 F CB -0.545 37.795 39.000 -1.100 0.000 0.999 25 F HN 0.087 nan 8.300 nan 0.000 0.475 26 S N 0.362 115.785 115.700 -0.463 0.000 2.399 26 S HA -0.184 4.281 4.470 -0.010 0.000 0.231 26 S C 1.857 176.309 174.600 -0.245 0.000 1.022 26 S CA 1.401 59.380 58.200 -0.368 0.000 0.983 26 S CB -0.361 62.758 63.200 -0.134 0.000 0.803 26 S HN 0.412 nan 8.310 nan 0.000 0.480 27 K N 0.686 120.979 120.400 -0.179 0.000 2.288 27 K HA -0.029 4.286 4.320 -0.010 0.000 0.201 27 K C 1.415 177.953 176.600 -0.103 0.000 1.048 27 K CA 1.026 57.250 56.287 -0.104 0.000 0.956 27 K CB -0.083 32.380 32.500 -0.062 0.000 0.746 27 K HN 0.261 nan 8.250 nan 0.000 0.461 28 D N 0.896 121.195 120.400 -0.168 0.000 2.363 28 D HA -0.060 4.574 4.640 -0.010 0.000 0.220 28 D C 0.092 176.321 176.300 -0.118 0.000 0.994 28 D CA 0.259 54.187 54.000 -0.120 0.000 0.890 28 D CB 0.349 41.082 40.800 -0.112 0.000 0.906 28 D HN 0.078 nan 8.370 nan 0.000 0.530 29 Q N -0.029 119.653 119.800 -0.196 0.000 2.392 29 Q HA 0.220 4.554 4.340 -0.010 0.000 0.262 29 Q C -0.912 175.102 176.000 0.022 0.000 1.003 29 Q CA 0.196 55.916 55.803 -0.138 0.000 0.888 29 Q CB 0.982 29.600 28.738 -0.199 0.000 1.260 29 Q HN 0.236 nan 8.270 nan 0.000 0.435 30 F N 3.254 123.150 119.950 -0.091 0.000 2.561 30 F HA 0.427 4.948 4.527 -0.010 0.000 0.313 30 F C -2.003 173.769 175.800 -0.047 0.000 1.126 30 F CA -2.156 55.810 58.000 -0.057 0.000 0.918 30 F CB 1.184 40.158 39.000 -0.043 0.000 1.199 30 F HN 0.442 nan 8.300 nan 0.000 0.444 31 P HA 0.277 nan 4.420 nan 0.000 0.269 31 P C -1.035 175.954 177.300 -0.519 0.000 1.215 31 P CA -0.442 61.886 63.100 -1.287 0.000 0.780 31 P CB 0.797 31.980 31.700 -0.862 0.000 0.898 32 A N 1.897 124.500 122.820 -0.362 0.000 2.524 32 A HA 0.402 4.716 4.320 -0.010 0.000 0.250 32 A C 0.556 178.083 177.584 -0.094 0.000 1.078 32 A CA -0.217 51.757 52.037 -0.105 0.000 0.761 32 A CB -0.462 18.537 19.000 -0.002 0.000 1.012 32 A HN 0.509 nan 8.150 nan 0.000 0.500 33 V N 0.754 120.640 119.914 -0.046 0.000 3.074 33 V HA 0.659 4.774 4.120 -0.010 0.000 0.314 33 V C -0.405 175.728 176.094 0.066 0.000 1.117 33 V CA -1.186 61.113 62.300 -0.002 0.000 1.014 33 V CB 1.357 33.166 31.823 -0.022 0.000 1.057 33 V HN 0.803 nan 8.190 nan 0.000 0.438 34 Y N 2.090 122.380 120.300 -0.018 0.000 2.402 34 Y HA 0.587 5.130 4.550 -0.011 0.000 0.333 34 Y C -0.182 175.732 175.900 0.022 0.000 1.076 34 Y CA -0.454 57.641 58.100 -0.008 0.000 1.299 34 Y CB 0.962 39.409 38.460 -0.021 0.000 1.197 34 Y HN 0.571 nan 8.280 nan 0.000 0.517 35 V N 9.998 129.553 119.914 -0.599 0.000 2.350 35 V HA 0.304 4.418 4.120 -0.010 0.000 0.276 35 V C -1.692 173.896 176.094 -0.844 0.000 1.028 35 V CA -1.592 60.407 62.300 -0.502 0.000 0.860 35 V CB 0.797 32.490 31.823 -0.218 0.000 0.990 35 V HN 0.778 nan 8.190 nan 0.000 0.453 36 P HA 0.177 nan 4.420 nan 0.000 0.286 36 P C 0.680 177.624 177.300 -0.593 0.000 1.293 36 P CA -0.100 62.637 63.100 -0.605 0.000 0.770 36 P CB 0.717 32.147 31.700 -0.451 0.000 1.206 37 T N -4.042 110.267 114.554 -0.409 0.000 3.044 37 T HA 0.198 4.542 4.350 -0.010 0.000 0.250 37 T C 0.813 175.318 174.700 -0.325 0.000 1.081 37 T CA 0.024 61.961 62.100 -0.272 0.000 1.040 37 T CB -0.654 68.145 68.868 -0.115 0.000 0.962 37 T HN 0.369 nan 8.240 nan 0.000 0.506 38 V N -1.233 118.363 119.914 -0.531 0.000 2.769 38 V HA 0.834 4.948 4.120 -0.010 0.000 0.312 38 V C -1.482 174.170 176.094 -0.737 0.000 1.061 38 V CA -1.687 60.372 62.300 -0.401 0.000 0.931 38 V CB 1.377 33.082 31.823 -0.196 0.000 1.010 38 V HN 0.155 nan 8.190 nan 0.000 0.433 39 F N 2.346 122.214 119.950 -0.137 0.000 2.646 39 F HA 0.673 5.193 4.527 -0.011 0.000 0.364 39 F C 0.107 175.798 175.800 -0.180 0.000 1.137 39 F CA -0.353 57.556 58.000 -0.152 0.000 1.085 39 F CB 1.778 40.669 39.000 -0.180 0.000 1.331 39 F HN 0.490 nan 8.300 nan 0.000 0.472 40 E N 3.023 123.105 120.200 -0.197 0.000 2.279 40 E HA 0.163 4.508 4.350 -0.010 0.000 0.252 40 E C -0.068 176.010 176.600 -0.870 0.000 0.894 40 E CA -0.472 55.541 56.400 -0.645 0.000 0.785 40 E CB 1.538 30.956 29.700 -0.470 0.000 1.237 40 E HN 0.746 nan 8.360 nan 0.000 0.418 41 N N 2.950 120.823 118.700 -1.379 0.000 2.754 41 N HA -0.274 4.461 4.740 -0.010 0.000 0.248 41 N C -0.910 174.470 175.510 -0.216 0.000 1.093 41 N CA 0.163 52.802 53.050 -0.685 0.000 0.699 41 N CB -0.807 37.400 38.487 -0.466 0.000 1.016 41 N HN 0.497 nan 8.380 nan 0.000 0.552 42 Y N 1.136 121.310 120.300 -0.209 0.000 2.531 42 Y HA 0.341 4.885 4.550 -0.009 0.000 0.347 42 Y C 0.393 176.308 175.900 0.025 0.000 1.024 42 Y CA -0.447 57.621 58.100 -0.052 0.000 1.306 42 Y CB 0.560 39.075 38.460 0.092 0.000 1.149 42 Y HN 0.064 nan 8.280 nan 0.000 0.527 43 V N 4.597 124.275 119.914 -0.394 0.000 2.470 43 V HA 0.669 4.783 4.120 -0.010 0.000 0.276 43 V C 0.269 176.184 176.094 -0.297 0.000 1.040 43 V CA -0.425 61.734 62.300 -0.235 0.000 1.008 43 V CB -0.061 31.652 31.823 -0.182 0.000 0.990 43 V HN 0.922 nan 8.190 nan 0.000 0.477 44 A N 3.824 126.651 122.820 0.013 0.000 2.331 44 A HA 0.649 4.963 4.320 -0.010 0.000 0.320 44 A C -0.422 177.200 177.584 0.064 0.000 1.138 44 A CA -0.728 51.354 52.037 0.074 0.000 0.790 44 A CB 0.800 19.987 19.000 0.312 0.000 1.206 44 A HN 0.843 nan 8.150 nan 0.000 0.470 45 D N 2.474 122.871 120.400 -0.006 0.000 2.329 45 D HA 0.393 5.027 4.640 -0.010 0.000 0.232 45 D C -0.813 175.514 176.300 0.044 0.000 1.088 45 D CA 0.358 54.370 54.000 0.020 0.000 0.835 45 D CB 1.914 42.705 40.800 -0.016 0.000 1.078 45 D HN 0.528 nan 8.370 nan 0.000 0.495 46 I N 0.774 121.412 120.570 0.114 0.000 2.740 46 I HA 0.282 4.446 4.170 -0.010 0.000 0.303 46 I C -0.906 175.278 176.117 0.110 0.000 1.044 46 I CA -0.793 60.597 61.300 0.151 0.000 1.064 46 I CB 2.638 40.821 38.000 0.305 0.000 1.249 46 I HN 0.168 nan 8.210 nan 0.000 0.433 47 E N 6.292 126.553 120.200 0.102 0.000 2.191 47 E HA 0.518 4.862 4.350 -0.010 0.000 0.263 47 E C -1.800 174.849 176.600 0.081 0.000 0.881 47 E CA -0.664 55.783 56.400 0.078 0.000 0.757 47 E CB 1.933 31.670 29.700 0.061 0.000 1.147 47 E HN 0.449 nan 8.360 nan 0.000 0.414 48 V N 1.149 121.105 119.914 0.070 0.000 2.638 48 V HA 0.422 4.536 4.120 -0.010 0.000 0.306 48 V C -0.411 175.712 176.094 0.049 0.000 1.052 48 V CA -0.907 61.431 62.300 0.064 0.000 0.885 48 V CB 1.714 33.576 31.823 0.066 0.000 0.999 48 V HN 0.778 nan 8.190 nan 0.000 0.424 49 D N 3.289 123.715 120.400 0.044 0.000 2.708 49 D HA -0.186 4.448 4.640 -0.010 0.000 0.236 49 D C 1.379 177.698 176.300 0.033 0.000 1.146 49 D CA 1.991 56.013 54.000 0.037 0.000 0.662 49 D CB -1.281 39.541 40.800 0.036 0.000 1.059 49 D HN 2.041 nan 8.370 nan 0.000 0.428 50 G N -0.360 108.461 108.800 0.034 0.000 2.189 50 G HA2 -0.390 3.564 3.960 -0.010 0.000 0.267 50 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.267 50 G C 0.313 175.232 174.900 0.031 0.000 0.975 50 G CA 0.906 46.024 45.100 0.030 0.000 0.644 50 G HN 0.644 nan 8.290 nan 0.000 0.537 51 K N 0.492 120.913 120.400 0.035 0.000 2.244 51 K HA 0.496 4.810 4.320 -0.010 0.000 0.260 51 K C 0.010 176.635 176.600 0.040 0.000 0.951 51 K CA -0.794 55.514 56.287 0.034 0.000 0.826 51 K CB 0.612 33.130 32.500 0.031 0.000 1.108 51 K HN 0.003 nan 8.250 nan 0.000 0.433 52 Q N 2.561 122.383 119.800 0.036 0.000 2.295 52 Q HA 0.236 4.570 4.340 -0.010 0.000 0.259 52 Q C -0.837 175.188 176.000 0.043 0.000 0.976 52 Q CA -0.236 55.591 55.803 0.040 0.000 0.923 52 Q CB 1.481 30.237 28.738 0.031 0.000 1.185 52 Q HN 0.346 nan 8.270 nan 0.000 0.410 53 V N 2.747 122.695 119.914 0.056 0.000 2.656 53 V HA 0.288 4.402 4.120 -0.010 0.000 0.307 53 V C -0.235 175.904 176.094 0.074 0.000 1.051 53 V CA -0.866 61.471 62.300 0.062 0.000 0.893 53 V CB 2.250 34.114 31.823 0.068 0.000 0.999 53 V HN 0.657 nan 8.190 nan 0.000 0.426 54 E N 3.658 123.897 120.200 0.065 0.000 2.115 54 E HA 0.425 4.769 4.350 -0.010 0.000 0.282 54 E C -1.237 175.424 176.600 0.101 0.000 0.987 54 E CA -0.707 55.734 56.400 0.069 0.000 0.797 54 E CB 1.794 31.520 29.700 0.043 0.000 1.086 54 E HN 0.306 nan 8.360 nan 0.000 0.397 55 L N 3.058 124.367 121.223 0.143 0.000 2.277 55 L HA 0.311 4.645 4.340 -0.010 0.000 0.284 55 L C -0.395 176.603 176.870 0.213 0.000 1.028 55 L CA -0.324 54.629 54.840 0.188 0.000 0.835 55 L CB 1.041 43.252 42.059 0.254 0.000 1.215 55 L HN 0.566 nan 8.230 nan 0.000 0.425 56 A N 6.556 129.504 122.820 0.213 0.000 2.376 56 A HA 0.494 4.808 4.320 -0.010 0.000 0.298 56 A C -0.248 177.545 177.584 0.349 0.000 1.271 56 A CA -0.387 51.797 52.037 0.246 0.000 0.926 56 A CB -0.495 18.675 19.000 0.284 0.000 1.141 56 A HN 0.664 nan 8.150 nan 0.000 0.539 57 L N 2.224 123.636 121.223 0.315 0.000 2.290 57 L HA 0.355 4.689 4.340 -0.010 0.000 0.284 57 L C -0.875 176.125 176.870 0.216 0.000 1.078 57 L CA -0.197 54.835 54.840 0.320 0.000 0.815 57 L CB 0.584 42.831 42.059 0.313 0.000 1.162 57 L HN 0.726 nan 8.230 nan 0.000 0.435 58 W N 2.337 123.716 121.300 0.131 0.000 2.554 58 W HA 0.311 4.965 4.660 -0.010 0.000 0.324 58 W C -0.350 176.202 176.519 0.054 0.000 1.018 58 W CA -0.489 56.914 57.345 0.097 0.000 1.243 58 W CB 1.400 30.892 29.460 0.053 0.000 1.345 58 W HN 0.302 nan 8.180 nan 0.000 0.441 59 D N 1.315 121.860 120.400 0.243 0.000 2.233 59 D HA 0.217 4.852 4.640 -0.010 0.000 0.240 59 D C 1.021 177.388 176.300 0.112 0.000 1.074 59 D CA -0.210 53.873 54.000 0.138 0.000 0.838 59 D CB 1.525 42.419 40.800 0.157 0.000 1.124 59 D HN 0.387 nan 8.370 nan 0.000 0.475 60 T N 0.561 115.140 114.554 0.042 0.000 3.144 60 T HA 0.383 4.727 4.350 -0.010 0.000 0.249 60 T C 0.861 175.557 174.700 -0.007 0.000 1.089 60 T CA -0.344 61.763 62.100 0.011 0.000 0.989 60 T CB -0.029 68.815 68.868 -0.041 0.000 0.992 60 T HN 0.394 nan 8.240 nan 0.000 0.540 61 A N 0.639 123.457 122.820 -0.003 0.000 2.520 61 A HA 0.533 4.847 4.320 -0.010 0.000 0.245 61 A C 1.706 179.285 177.584 -0.009 0.000 1.072 61 A CA 0.279 52.309 52.037 -0.012 0.000 0.761 61 A CB -0.997 18.006 19.000 0.005 0.000 1.004 61 A HN 1.423 nan 8.150 nan 0.000 0.499 62 G N 1.365 110.137 108.800 -0.046 0.000 2.195 62 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.246 62 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.246 62 G C 0.495 175.262 174.900 -0.221 0.000 0.984 62 G CA 0.692 45.741 45.100 -0.085 0.000 0.633 62 G HN 0.828 nan 8.290 nan 0.000 0.525 63 Q N -0.518 119.185 119.800 -0.162 0.000 2.171 63 Q HA 0.307 4.642 4.340 -0.010 0.000 0.218 63 Q C 1.543 177.473 176.000 -0.117 0.000 0.822 63 Q CA 0.192 55.877 55.803 -0.196 0.000 0.987 63 Q CB 0.457 29.219 28.738 0.040 0.000 1.144 63 Q HN 0.514 nan 8.270 nan 0.000 0.494 64 E N 1.045 121.208 120.200 -0.060 0.000 2.267 64 E HA -0.171 4.173 4.350 -0.010 0.000 0.197 64 E C 0.693 177.346 176.600 0.088 0.000 0.998 64 E CA 1.092 57.584 56.400 0.154 0.000 0.830 64 E CB 0.159 29.974 29.700 0.192 0.000 0.751 64 E HN 0.228 nan 8.360 nan 0.000 0.491 65 D N -1.229 119.108 120.400 -0.105 0.000 2.398 65 D HA 0.016 4.650 4.640 -0.010 0.000 0.210 65 D C -0.410 175.972 176.300 0.137 0.000 1.094 65 D CA 0.048 54.032 54.000 -0.027 0.000 0.839 65 D CB 0.277 41.052 40.800 -0.042 0.000 0.963 65 D HN 0.326 nan 8.370 nan 0.000 0.506 66 Y N 1.390 121.731 120.300 0.067 0.000 2.817 66 Y HA 0.096 4.640 4.550 -0.009 0.000 0.339 66 Y C 0.930 176.856 175.900 0.043 0.000 1.281 66 Y CA -1.036 57.092 58.100 0.045 0.000 1.564 66 Y CB 0.525 39.007 38.460 0.037 0.000 1.628 66 Y HN -0.263 nan 8.280 nan 0.000 0.489 67 D N 0.807 121.321 120.400 0.190 0.000 2.190 67 D HA -0.174 4.460 4.640 -0.010 0.000 0.200 67 D C 1.720 178.086 176.300 0.110 0.000 0.992 67 D CA 1.460 55.537 54.000 0.128 0.000 0.854 67 D CB 0.159 41.014 40.800 0.092 0.000 0.936 67 D HN 0.537 nan 8.370 nan 0.000 0.462 68 R N -0.140 120.418 120.500 0.096 0.000 2.189 68 R HA 0.280 4.614 4.340 -0.010 0.000 0.203 68 R C 2.082 178.398 176.300 0.027 0.000 1.012 68 R CA 0.695 56.833 56.100 0.063 0.000 1.015 68 R CB 0.165 30.496 30.300 0.051 0.000 0.938 68 R HN 0.063 nan 8.270 nan 0.000 0.472 69 A N 1.223 124.071 122.820 0.046 0.000 1.903 69 A HA -0.061 4.253 4.320 -0.010 0.000 0.213 69 A C 2.067 179.649 177.584 -0.003 0.000 1.185 69 A CA 0.642 52.695 52.037 0.026 0.000 0.628 69 A CB -0.280 18.747 19.000 0.045 0.000 0.830 69 A HN 0.142 nan 8.150 nan 0.000 0.446 70 R N 0.165 120.679 120.500 0.024 0.000 2.096 70 R HA -0.135 4.200 4.340 -0.010 0.000 0.240 70 R C -1.055 175.041 176.300 -0.341 0.000 1.139 70 R CA 2.082 58.135 56.100 -0.078 0.000 0.952 70 R CB -1.237 29.076 30.300 0.022 0.000 0.854 70 R HN 0.341 nan 8.270 nan 0.000 0.436 71 P HA -0.104 nan 4.420 nan 0.000 0.223 71 P C 0.621 177.617 177.300 -0.506 0.000 1.144 71 P CA 0.801 63.503 63.100 -0.663 0.000 0.783 71 P CB 0.042 31.134 31.700 -1.014 0.000 0.771 72 L N -1.338 119.702 121.223 -0.306 0.000 2.362 72 L HA -0.068 4.266 4.340 -0.010 0.000 0.219 72 L C 1.947 178.672 176.870 -0.241 0.000 1.134 72 L CA 1.710 56.437 54.840 -0.187 0.000 0.807 72 L CB -1.411 40.596 42.059 -0.086 0.000 0.927 72 L HN -0.089 nan 8.230 nan 0.000 0.447 73 S N -2.202 113.269 115.700 -0.381 0.000 2.558 73 S HA 0.017 4.481 4.470 -0.010 0.000 0.217 73 S C 1.548 175.796 174.600 -0.587 0.000 0.975 73 S CA -0.004 57.874 58.200 -0.537 0.000 0.912 73 S CB -0.154 62.818 63.200 -0.380 0.000 0.776 73 S HN 0.329 nan 8.310 nan 0.000 0.526 74 Y N 1.537 121.655 120.300 -0.304 0.000 2.314 74 Y HA 0.151 4.696 4.550 -0.010 0.000 0.293 74 Y C -1.749 174.039 175.900 -0.187 0.000 1.129 74 Y CA -1.262 56.706 58.100 -0.220 0.000 1.201 74 Y CB -2.024 36.367 38.460 -0.116 0.000 0.999 74 Y HN 0.128 nan 8.280 nan 0.000 0.541 75 P HA -0.056 nan 4.420 nan 0.000 0.260 75 P C -0.125 177.128 177.300 -0.079 0.000 1.172 75 P CA 1.171 64.252 63.100 -0.033 0.000 0.760 75 P CB 0.161 31.835 31.700 -0.043 0.000 0.773 76 D N -0.161 120.217 120.400 -0.037 0.000 2.870 76 D HA -0.129 4.505 4.640 -0.010 0.000 0.228 76 D C -0.448 175.825 176.300 -0.045 0.000 1.147 76 D CA 1.033 55.012 54.000 -0.034 0.000 0.757 76 D CB -1.804 38.981 40.800 -0.025 0.000 1.091 76 D HN 0.326 nan 8.370 nan 0.000 0.429 77 T N 0.607 115.134 114.554 -0.045 0.000 2.884 77 T HA 0.111 4.455 4.350 -0.010 0.000 0.298 77 T C 1.239 175.927 174.700 -0.020 0.000 0.998 77 T CA -0.226 61.852 62.100 -0.038 0.000 1.124 77 T CB 1.357 70.222 68.868 -0.005 0.000 0.931 77 T HN -0.014 nan 8.240 nan 0.000 0.531 78 D N 1.093 121.486 120.400 -0.012 0.000 2.338 78 D HA 0.175 4.809 4.640 -0.010 0.000 0.208 78 D C 0.334 176.607 176.300 -0.046 0.000 0.997 78 D CA 0.521 54.508 54.000 -0.022 0.000 0.880 78 D CB 0.796 41.591 40.800 -0.009 0.000 0.980 78 D HN 0.265 nan 8.370 nan 0.000 0.509 79 V N 1.108 120.999 119.914 -0.039 0.000 3.000 79 V HA 0.279 4.393 4.120 -0.010 0.000 0.300 79 V C -1.978 174.090 176.094 -0.042 0.000 1.251 79 V CA -0.794 61.466 62.300 -0.068 0.000 0.972 79 V CB 2.710 34.466 31.823 -0.112 0.000 1.065 79 V HN -0.180 nan 8.190 nan 0.000 0.431 80 I N 6.254 126.796 120.570 -0.047 0.000 2.404 80 I HA 0.450 4.614 4.170 -0.010 0.000 0.293 80 I C -0.411 175.667 176.117 -0.066 0.000 0.992 80 I CA -0.528 60.757 61.300 -0.026 0.000 1.149 80 I CB 1.797 39.798 38.000 0.001 0.000 1.315 80 I HN 0.486 nan 8.210 nan 0.000 0.446 81 L N 6.653 127.820 121.223 -0.093 0.000 2.287 81 L HA 0.433 4.767 4.340 -0.010 0.000 0.280 81 L C 0.026 176.827 176.870 -0.114 0.000 1.055 81 L CA -0.147 54.600 54.840 -0.154 0.000 0.863 81 L CB 0.977 42.884 42.059 -0.254 0.000 1.245 81 L HN 0.512 nan 8.230 nan 0.000 0.432 82 M N 3.578 123.140 119.600 -0.062 0.000 2.084 82 M HA 0.337 4.811 4.480 -0.010 0.000 0.351 82 M C -0.864 175.419 176.300 -0.027 0.000 1.240 82 M CA -0.162 55.112 55.300 -0.043 0.000 1.083 82 M CB 0.634 33.268 32.600 0.057 0.000 1.593 82 M HN 0.591 nan 8.290 nan 0.000 0.463 83 C N 5.071 124.305 119.300 -0.110 0.000 2.401 83 C HA 0.876 5.330 4.460 -0.010 0.000 0.356 83 C C -0.476 174.548 174.990 0.058 0.000 1.192 83 C CA -0.650 58.314 59.018 -0.090 0.000 2.028 83 C CB 1.136 28.769 27.740 -0.177 0.000 2.344 83 C HN 0.897 nan 8.230 nan 0.000 0.525 84 F N -0.803 119.139 119.950 -0.014 0.000 2.686 84 F HA 0.707 5.228 4.527 -0.010 0.000 0.311 84 F C -0.666 175.150 175.800 0.027 0.000 1.128 84 F CA -0.665 57.352 58.000 0.030 0.000 0.946 84 F CB 1.053 40.097 39.000 0.074 0.000 1.336 84 F HN 0.441 nan 8.300 nan 0.000 0.457 85 S N 1.511 117.311 115.700 0.166 0.000 2.489 85 S HA 0.512 4.976 4.470 -0.010 0.000 0.291 85 S C 0.805 175.519 174.600 0.190 0.000 1.151 85 S CA -0.784 57.439 58.200 0.039 0.000 1.082 85 S CB 0.797 64.033 63.200 0.059 0.000 1.019 85 S HN 0.730 nan 8.310 nan 0.000 0.492 86 I N 2.579 123.190 120.570 0.068 0.000 2.567 86 I HA -0.103 4.061 4.170 -0.010 0.000 0.257 86 I C 1.756 177.959 176.117 0.144 0.000 1.184 86 I CA 1.070 62.475 61.300 0.176 0.000 1.451 86 I CB -0.130 37.925 38.000 0.090 0.000 1.089 86 I HN 0.715 nan 8.210 nan 0.000 0.441 87 D N -0.350 120.107 120.400 0.096 0.000 2.328 87 D HA -0.048 4.586 4.640 -0.010 0.000 0.226 87 D C 0.548 176.895 176.300 0.077 0.000 1.066 87 D CA 0.229 54.272 54.000 0.072 0.000 0.861 87 D CB 0.263 41.092 40.800 0.048 0.000 0.912 87 D HN 0.065 nan 8.370 nan 0.000 0.521 88 S N 0.984 116.755 115.700 0.118 0.000 2.496 88 S HA 0.309 4.773 4.470 -0.010 0.000 0.221 88 S C -2.161 172.513 174.600 0.123 0.000 1.260 88 S CA -1.090 57.176 58.200 0.109 0.000 1.181 88 S CB 1.595 64.861 63.200 0.110 0.000 1.136 88 S HN -0.154 nan 8.310 nan 0.000 0.467 89 P HA -0.037 nan 4.420 nan 0.000 0.225 89 P C 0.540 177.851 177.300 0.018 0.000 1.148 89 P CA 0.813 63.931 63.100 0.031 0.000 0.779 89 P CB 0.233 31.939 31.700 0.011 0.000 0.780 90 D N 0.192 120.618 120.400 0.043 0.000 2.144 90 D HA -0.109 4.525 4.640 -0.010 0.000 0.200 90 D C 2.258 178.603 176.300 0.075 0.000 0.978 90 D CA 1.695 55.721 54.000 0.044 0.000 0.833 90 D CB -0.521 40.307 40.800 0.047 0.000 0.961 90 D HN 0.249 nan 8.370 nan 0.000 0.470 91 S N 0.257 116.031 115.700 0.124 0.000 2.402 91 S HA -0.126 4.338 4.470 -0.010 0.000 0.229 91 S C 1.978 176.691 174.600 0.189 0.000 1.021 91 S CA 0.476 58.796 58.200 0.199 0.000 0.974 91 S CB -0.422 62.923 63.200 0.241 0.000 0.800 91 S HN 0.198 nan 8.310 nan 0.000 0.484 92 L N 1.973 123.221 121.223 0.041 0.000 2.072 92 L HA 0.145 4.479 4.340 -0.010 0.000 0.205 92 L C 2.440 179.227 176.870 -0.137 0.000 1.079 92 L CA 2.072 56.750 54.840 -0.270 0.000 0.752 92 L CB -0.959 40.766 42.059 -0.557 0.000 0.906 92 L HN 0.270 nan 8.230 nan 0.000 0.436 93 E N -0.180 119.982 120.200 -0.063 0.000 2.204 93 E HA -0.198 4.146 4.350 -0.010 0.000 0.195 93 E C 1.792 178.388 176.600 -0.007 0.000 0.990 93 E CA 0.983 57.357 56.400 -0.044 0.000 0.821 93 E CB -0.325 29.356 29.700 -0.032 0.000 0.750 93 E HN 0.487 nan 8.360 nan 0.000 0.477 94 N N 0.031 118.761 118.700 0.050 0.000 2.515 94 N HA -0.045 4.690 4.740 -0.010 0.000 0.185 94 N C 1.228 176.818 175.510 0.133 0.000 1.109 94 N CA 0.251 53.334 53.050 0.054 0.000 0.903 94 N CB 0.060 38.615 38.487 0.113 0.000 0.969 94 N HN 0.230 nan 8.380 nan 0.000 0.450 95 I N 2.052 122.733 120.570 0.184 0.000 2.113 95 I HA -0.169 3.995 4.170 -0.010 0.000 0.238 95 I C -0.569 175.622 176.117 0.123 0.000 1.070 95 I CA 1.584 63.023 61.300 0.231 0.000 1.332 95 I CB -2.215 35.854 38.000 0.115 0.000 1.044 95 I HN 0.068 nan 8.210 nan 0.000 0.402 96 P HA -0.084 nan 4.420 nan 0.000 0.224 96 P C 1.273 178.563 177.300 -0.016 0.000 1.157 96 P CA 1.264 64.369 63.100 0.009 0.000 0.799 96 P CB 0.020 31.709 31.700 -0.018 0.000 0.809 97 E N -0.172 120.005 120.200 -0.038 0.000 2.230 97 E HA -0.064 4.280 4.350 -0.010 0.000 0.192 97 E C 2.053 178.574 176.600 -0.131 0.000 0.987 97 E CA 0.758 57.114 56.400 -0.073 0.000 0.841 97 E CB 0.175 29.833 29.700 -0.071 0.000 0.783 97 E HN 0.266 nan 8.360 nan 0.000 0.481 98 K N -0.678 119.599 120.400 -0.204 0.000 2.606 98 K HA 0.028 4.342 4.320 -0.010 0.000 0.199 98 K C 1.329 177.706 176.600 -0.371 0.000 1.403 98 K CA -0.102 55.942 56.287 -0.404 0.000 1.011 98 K CB -0.057 32.003 32.500 -0.733 0.000 1.623 98 K HN -0.013 nan 8.250 nan 0.000 0.512 99 W N 1.597 122.936 121.300 0.065 0.000 2.409 99 W HA -0.021 4.632 4.660 -0.010 0.000 0.299 99 W C 2.080 178.635 176.519 0.061 0.000 1.203 99 W CA 1.081 58.475 57.345 0.082 0.000 1.298 99 W CB -0.364 29.150 29.460 0.090 0.000 1.127 99 W HN 0.081 nan 8.180 nan 0.000 0.528 100 T N 0.705 115.391 114.554 0.220 0.000 2.674 100 T HA -0.143 4.201 4.350 -0.010 0.000 0.265 100 T C -0.677 174.071 174.700 0.080 0.000 1.039 100 T CA 1.634 63.812 62.100 0.130 0.000 1.150 100 T CB -1.623 67.296 68.868 0.087 0.000 0.864 100 T HN -0.064 nan 8.240 nan 0.000 0.427 101 P HA -0.062 nan 4.420 nan 0.000 0.216 101 P C 1.464 178.794 177.300 0.050 0.000 1.150 101 P CA 1.043 64.155 63.100 0.020 0.000 0.837 101 P CB 0.029 31.718 31.700 -0.018 0.000 0.786 102 E N -0.365 119.896 120.200 0.101 0.000 2.015 102 E HA -0.141 4.203 4.350 -0.010 0.000 0.191 102 E C 1.857 178.569 176.600 0.187 0.000 0.991 102 E CA 1.237 57.770 56.400 0.223 0.000 0.802 102 E CB -0.482 29.402 29.700 0.307 0.000 0.759 102 E HN -0.103 nan 8.360 nan 0.000 0.447 103 V N 1.470 121.433 119.914 0.082 0.000 2.343 103 V HA -0.253 3.861 4.120 -0.010 0.000 0.247 103 V C 2.298 178.334 176.094 -0.096 0.000 1.051 103 V CA 2.045 64.270 62.300 -0.125 0.000 1.036 103 V CB -0.417 31.391 31.823 -0.024 0.000 0.654 103 V HN 0.253 nan 8.190 nan 0.000 0.451 104 K N -1.126 119.264 120.400 -0.018 0.000 2.211 104 K HA -0.170 4.144 4.320 -0.010 0.000 0.203 104 K C 2.170 178.737 176.600 -0.056 0.000 1.050 104 K CA 1.136 57.405 56.287 -0.029 0.000 0.945 104 K CB -0.256 32.242 32.500 -0.002 0.000 0.732 104 K HN 0.628 nan 8.250 nan 0.000 0.451 105 H N -0.382 118.593 119.070 -0.159 0.000 2.343 105 H HA -0.047 4.503 4.556 -0.010 0.000 0.303 105 H C 1.426 176.541 175.328 -0.354 0.000 1.068 105 H CA 1.441 57.312 56.048 -0.296 0.000 1.359 105 H CB 0.170 29.662 29.762 -0.449 0.000 1.402 105 H HN 0.090 nan 8.280 nan 0.000 0.515 106 F N 0.069 119.873 119.950 -0.244 0.000 2.615 106 F HA 0.090 4.612 4.527 -0.010 0.000 0.297 106 F C 1.365 177.012 175.800 -0.254 0.000 1.124 106 F CA 0.258 58.098 58.000 -0.266 0.000 1.451 106 F CB 0.331 39.258 39.000 -0.120 0.000 1.103 106 F HN 0.103 nan 8.300 nan 0.000 0.569 107 C N 2.308 121.533 119.300 -0.126 0.000 3.276 107 C HA 0.320 4.774 4.460 -0.010 0.000 0.226 107 C C -2.218 172.719 174.990 -0.089 0.000 1.502 107 C CA -1.703 57.251 59.018 -0.107 0.000 1.488 107 C CB -0.977 26.675 27.740 -0.146 0.000 2.014 107 C HN -0.016 nan 8.230 nan 0.000 0.492 108 P HA 0.104 nan 4.420 nan 0.000 0.267 108 P C 0.266 177.540 177.300 -0.044 0.000 1.205 108 P CA 1.052 64.109 63.100 -0.071 0.000 0.765 108 P CB 0.488 32.136 31.700 -0.087 0.000 0.828 109 N N -0.797 117.887 118.700 -0.028 0.000 2.863 109 N HA -0.117 4.618 4.740 -0.010 0.000 0.245 109 N C -0.300 175.203 175.510 -0.012 0.000 1.001 109 N CA 0.643 53.686 53.050 -0.012 0.000 0.901 109 N CB -1.792 36.688 38.487 -0.011 0.000 1.124 109 N HN 0.250 nan 8.380 nan 0.000 0.582 110 V N 2.926 122.826 119.914 -0.023 0.000 2.498 110 V HA 0.262 4.376 4.120 -0.010 0.000 0.279 110 V C -1.431 174.651 176.094 -0.020 0.000 1.048 110 V CA -1.030 61.252 62.300 -0.029 0.000 0.967 110 V CB 1.268 33.068 31.823 -0.038 0.000 0.988 110 V HN 0.005 nan 8.190 nan 0.000 0.473 111 P HA 0.249 nan 4.420 nan 0.000 0.268 111 P C -0.775 176.516 177.300 -0.016 0.000 1.205 111 P CA 0.120 63.206 63.100 -0.022 0.000 0.771 111 P CB 0.917 32.519 31.700 -0.163 0.000 0.858 112 I N 3.592 124.192 120.570 0.050 0.000 2.404 112 I HA 0.326 4.490 4.170 -0.010 0.000 0.293 112 I C 0.217 176.384 176.117 0.083 0.000 0.992 112 I CA -0.997 60.331 61.300 0.047 0.000 1.149 112 I CB 1.685 39.723 38.000 0.065 0.000 1.315 112 I HN 0.098 nan 8.210 nan 0.000 0.446 113 I N 6.824 127.412 120.570 0.029 0.000 2.328 113 I HA 0.224 4.388 4.170 -0.010 0.000 0.287 113 I C -0.284 175.859 176.117 0.042 0.000 1.012 113 I CA -0.704 60.618 61.300 0.037 0.000 1.195 113 I CB 1.316 39.276 38.000 -0.068 0.000 1.350 113 I HN 0.352 nan 8.210 nan 0.000 0.464 114 L N 8.932 130.239 121.223 0.139 0.000 2.369 114 L HA 0.322 4.656 4.340 -0.010 0.000 0.279 114 L C -0.371 176.605 176.870 0.177 0.000 1.108 114 L CA 0.274 55.256 54.840 0.237 0.000 0.852 114 L CB 0.793 43.079 42.059 0.378 0.000 1.169 114 L HN 0.292 nan 8.230 nan 0.000 0.452 115 V N 4.843 124.774 119.914 0.027 0.000 2.448 115 V HA 0.610 4.724 4.120 -0.010 0.000 0.295 115 V C 0.608 176.424 176.094 -0.463 0.000 1.025 115 V CA -0.481 61.689 62.300 -0.217 0.000 0.859 115 V CB 1.419 33.087 31.823 -0.257 0.000 0.988 115 V HN 0.879 nan 8.190 nan 0.000 0.431 116 G N 3.698 112.134 108.800 -0.607 0.000 2.428 116 G HA2 0.386 4.341 3.960 -0.010 0.000 0.320 116 G HA3 0.386 4.341 3.960 -0.010 0.000 0.320 116 G C -0.249 174.334 174.900 -0.528 0.000 1.098 116 G CA -0.438 44.079 45.100 -0.973 0.000 0.984 116 G HN 0.570 nan 8.290 nan 0.000 0.444 117 N N 1.140 119.557 118.700 -0.472 0.000 2.434 117 N HA 0.248 4.983 4.740 -0.010 0.000 0.266 117 N C 0.454 175.868 175.510 -0.160 0.000 1.223 117 N CA -0.280 52.621 53.050 -0.249 0.000 0.972 117 N CB 0.739 39.110 38.487 -0.193 0.000 1.207 117 N HN 0.563 nan 8.380 nan 0.000 0.525 118 K N -0.517 119.826 120.400 -0.094 0.000 3.096 118 K HA -0.230 4.084 4.320 -0.010 0.000 0.266 118 K C 0.650 177.231 176.600 -0.032 0.000 1.043 118 K CA 0.642 56.901 56.287 -0.046 0.000 0.758 118 K CB -1.200 31.285 32.500 -0.024 0.000 1.260 118 K HN 0.677 nan 8.250 nan 0.000 0.481 119 K N 0.379 120.753 120.400 -0.044 0.000 2.442 119 K HA -0.160 4.155 4.320 -0.010 0.000 0.198 119 K C 1.148 177.748 176.600 -0.000 0.000 1.042 119 K CA 1.785 58.060 56.287 -0.020 0.000 0.958 119 K CB 0.049 32.529 32.500 -0.033 0.000 0.766 119 K HN 0.450 nan 8.250 nan 0.000 0.474 120 D N 0.731 121.130 120.400 -0.002 0.000 2.317 120 D HA -0.125 4.509 4.640 -0.010 0.000 0.211 120 D C 1.560 177.870 176.300 0.018 0.000 0.966 120 D CA 0.415 54.419 54.000 0.007 0.000 0.876 120 D CB 0.073 40.876 40.800 0.004 0.000 0.927 120 D HN 0.197 nan 8.370 nan 0.000 0.519 121 L N 0.774 122.009 121.223 0.020 0.000 2.509 121 L HA 0.150 4.485 4.340 -0.010 0.000 0.222 121 L C 2.486 179.377 176.870 0.034 0.000 1.123 121 L CA 0.357 55.216 54.840 0.031 0.000 0.856 121 L CB -0.829 41.250 42.059 0.033 0.000 0.985 121 L HN -0.039 nan 8.230 nan 0.000 0.456 122 R N 0.927 121.447 120.500 0.034 0.000 2.091 122 R HA -0.199 4.135 4.340 -0.010 0.000 0.238 122 R C 1.326 177.647 176.300 0.034 0.000 1.136 122 R CA 2.100 58.224 56.100 0.040 0.000 0.959 122 R CB -0.106 30.221 30.300 0.044 0.000 0.856 122 R HN 0.653 nan 8.270 nan 0.000 0.437 123 N N -0.768 117.950 118.700 0.030 0.000 2.280 123 N HA -0.012 4.722 4.740 -0.010 0.000 0.192 123 N C -0.642 174.887 175.510 0.031 0.000 1.109 123 N CA -0.160 52.907 53.050 0.028 0.000 0.855 123 N CB 0.288 38.789 38.487 0.024 0.000 0.974 123 N HN 0.117 nan 8.380 nan 0.000 0.482 124 D N 1.163 121.585 120.400 0.036 0.000 2.343 124 D HA -0.018 4.616 4.640 -0.010 0.000 0.255 124 D C 1.169 177.500 176.300 0.052 0.000 1.187 124 D CA -0.346 53.684 54.000 0.049 0.000 0.875 124 D CB 0.918 41.754 40.800 0.061 0.000 1.136 124 D HN 0.389 nan 8.370 nan 0.000 0.469 125 E N 2.411 122.647 120.200 0.060 0.000 2.150 125 E HA -0.304 4.040 4.350 -0.010 0.000 0.193 125 E C 1.275 177.921 176.600 0.076 0.000 0.985 125 E CA 1.032 57.467 56.400 0.058 0.000 0.814 125 E CB -0.163 29.570 29.700 0.055 0.000 0.752 125 E HN 0.655 nan 8.360 nan 0.000 0.466 126 H N 1.351 120.428 119.070 0.013 0.000 2.363 126 H HA -0.051 4.508 4.556 0.005 0.000 0.301 126 H C 2.102 177.439 175.328 0.016 0.000 1.074 126 H CA 2.649 58.705 56.048 0.013 0.000 1.354 126 H CB -0.305 29.464 29.762 0.012 0.000 1.397 126 H HN 0.337 nan 8.280 nan 0.000 0.516 127 T N -2.391 112.134 114.554 -0.049 0.000 2.962 127 T HA 0.039 4.384 4.350 -0.010 0.000 0.270 127 T C 2.132 176.785 174.700 -0.078 0.000 1.088 127 T CA 0.773 62.819 62.100 -0.091 0.000 1.127 127 T CB -0.495 68.376 68.868 0.004 0.000 0.883 127 T HN 0.397 nan 8.240 nan 0.000 0.493 128 A N 2.031 124.823 122.820 -0.046 0.000 1.929 128 A HA 0.104 4.418 4.320 -0.010 0.000 0.216 128 A C 2.580 180.135 177.584 -0.048 0.000 1.176 128 A CA 0.794 52.814 52.037 -0.028 0.000 0.628 128 A CB -0.420 18.578 19.000 -0.003 0.000 0.816 128 A HN 0.514 nan 8.150 nan 0.000 0.444 129 R N -0.404 120.049 120.500 -0.077 0.000 2.073 129 R HA -0.033 4.301 4.340 -0.010 0.000 0.229 129 R C 1.952 178.189 176.300 -0.106 0.000 1.120 129 R CA 1.147 57.202 56.100 -0.076 0.000 0.967 129 R CB -0.243 30.020 30.300 -0.061 0.000 0.862 129 R HN 0.407 nan 8.270 nan 0.000 0.436 130 E N 1.104 121.187 120.200 -0.194 0.000 2.110 130 E HA -0.147 4.197 4.350 -0.010 0.000 0.193 130 E C 2.100 178.650 176.600 -0.083 0.000 0.988 130 E CA 1.029 57.330 56.400 -0.164 0.000 0.804 130 E CB -0.088 29.464 29.700 -0.246 0.000 0.745 130 E HN 0.357 nan 8.360 nan 0.000 0.458 131 L N 0.217 121.399 121.223 -0.070 0.000 2.217 131 L HA -0.045 4.289 4.340 -0.010 0.000 0.211 131 L C 2.424 179.279 176.870 -0.024 0.000 1.107 131 L CA 0.761 55.581 54.840 -0.033 0.000 0.783 131 L CB -0.441 41.607 42.059 -0.019 0.000 0.919 131 L HN 0.040 nan 8.230 nan 0.000 0.442 132 A N 0.289 123.091 122.820 -0.029 0.000 2.015 132 A HA -0.186 4.128 4.320 -0.010 0.000 0.219 132 A C 2.259 179.833 177.584 -0.016 0.000 1.163 132 A CA 1.303 53.329 52.037 -0.018 0.000 0.646 132 A CB -0.252 18.737 19.000 -0.017 0.000 0.806 132 A HN 0.320 nan 8.150 nan 0.000 0.448 133 K N -0.941 119.446 120.400 -0.021 0.000 2.147 133 K HA -0.018 4.296 4.320 -0.010 0.000 0.205 133 K C 1.004 177.598 176.600 -0.009 0.000 1.049 133 K CA 1.117 57.396 56.287 -0.014 0.000 0.936 133 K CB -0.119 32.371 32.500 -0.017 0.000 0.722 133 K HN 0.362 nan 8.250 nan 0.000 0.446 134 M N 0.530 120.124 119.600 -0.010 0.000 2.453 134 M HA 0.098 4.572 4.480 -0.010 0.000 0.239 134 M C -0.413 175.885 176.300 -0.005 0.000 1.151 134 M CA 0.405 55.702 55.300 -0.005 0.000 0.989 134 M CB -0.045 32.553 32.600 -0.003 0.000 1.548 134 M HN 0.020 nan 8.290 nan 0.000 0.479 135 K N 1.192 121.588 120.400 -0.006 0.000 3.125 135 K HA -0.200 4.114 4.320 -0.010 0.000 0.268 135 K C -0.331 176.266 176.600 -0.005 0.000 1.078 135 K CA 0.618 56.901 56.287 -0.005 0.000 0.775 135 K CB -1.380 31.118 32.500 -0.005 0.000 1.253 135 K HN 0.535 nan 8.250 nan 0.000 0.486 136 Q N 0.005 119.802 119.800 -0.005 0.000 2.587 136 Q HA 0.538 4.872 4.340 -0.010 0.000 0.293 136 Q C -0.710 175.290 176.000 -0.000 0.000 1.083 136 Q CA -1.089 54.713 55.803 -0.002 0.000 0.792 136 Q CB 2.354 31.093 28.738 0.002 0.000 1.484 136 Q HN 0.358 nan 8.270 nan 0.000 0.446 137 E N -0.996 119.208 120.200 0.006 0.000 2.412 137 E HA 0.509 4.853 4.350 -0.010 0.000 0.279 137 E C -2.870 173.744 176.600 0.024 0.000 0.984 137 E CA -2.175 54.232 56.400 0.011 0.000 0.788 137 E CB 1.412 31.118 29.700 0.009 0.000 1.277 137 E HN 0.145 nan 8.360 nan 0.000 0.455 138 P HA -0.050 nan 4.420 nan 0.000 0.267 138 P C -0.509 176.832 177.300 0.068 0.000 1.195 138 P CA -0.211 62.922 63.100 0.056 0.000 0.773 138 P CB 0.419 32.151 31.700 0.052 0.000 0.837 139 V N 3.506 123.487 119.914 0.111 0.000 2.585 139 V HA 0.006 4.120 4.120 -0.010 0.000 0.296 139 V C 0.858 177.025 176.094 0.121 0.000 1.035 139 V CA 0.282 62.655 62.300 0.122 0.000 1.084 139 V CB -0.128 31.840 31.823 0.242 0.000 0.953 139 V HN 0.460 nan 8.190 nan 0.000 0.483 140 K N 5.822 126.267 120.400 0.076 0.000 2.144 140 K HA 0.294 4.608 4.320 -0.010 0.000 0.270 140 K C -1.763 174.894 176.600 0.094 0.000 1.005 140 K CA -1.521 54.808 56.287 0.070 0.000 0.932 140 K CB 0.718 33.237 32.500 0.033 0.000 1.021 140 K HN 0.281 nan 8.250 nan 0.000 0.462 141 P HA -0.265 nan 4.420 nan 0.000 0.216 141 P C 0.931 178.271 177.300 0.067 0.000 1.153 141 P CA 1.492 64.692 63.100 0.167 0.000 0.858 141 P CB 0.135 31.921 31.700 0.142 0.000 0.789 142 A N -0.110 122.722 122.820 0.020 0.000 1.933 142 A HA -0.250 4.064 4.320 -0.010 0.000 0.218 142 A C 2.123 179.651 177.584 -0.094 0.000 1.175 142 A CA 1.713 53.732 52.037 -0.031 0.000 0.628 142 A CB -1.152 17.837 19.000 -0.018 0.000 0.814 142 A HN 0.212 nan 8.150 nan 0.000 0.444 143 E N -0.716 119.432 120.200 -0.086 0.000 2.077 143 E HA -0.116 4.228 4.350 -0.010 0.000 0.193 143 E C 2.151 178.602 176.600 -0.248 0.000 0.989 143 E CA 0.779 57.099 56.400 -0.134 0.000 0.800 143 E CB -0.362 29.277 29.700 -0.101 0.000 0.746 143 E HN 0.617 nan 8.360 nan 0.000 0.452 144 G N 1.295 109.910 108.800 -0.307 0.000 2.402 144 G HA2 -0.257 3.698 3.960 -0.010 0.000 0.216 144 G HA3 -0.257 3.698 3.960 -0.010 0.000 0.216 144 G C 1.566 175.829 174.900 -1.063 0.000 1.162 144 G CA 0.348 45.024 45.100 -0.707 0.000 0.777 144 G HN 0.083 nan 8.290 nan 0.000 0.539 145 R N 0.273 120.302 120.500 -0.786 0.000 2.120 145 R HA -0.039 4.295 4.340 -0.010 0.000 0.234 145 R C 2.050 178.207 176.300 -0.238 0.000 1.123 145 R CA 1.331 57.181 56.100 -0.415 0.000 0.975 145 R CB -0.168 30.049 30.300 -0.139 0.000 0.866 145 R HN 0.260 nan 8.270 nan 0.000 0.446 146 D N 0.387 120.661 120.400 -0.211 0.000 2.149 146 D HA -0.134 4.500 4.640 -0.010 0.000 0.201 146 D C 1.732 177.950 176.300 -0.137 0.000 0.972 146 D CA 0.990 54.906 54.000 -0.138 0.000 0.835 146 D CB -0.046 40.686 40.800 -0.114 0.000 0.966 146 D HN 0.046 nan 8.370 nan 0.000 0.476 147 M N 1.116 120.603 119.600 -0.187 0.000 2.175 147 M HA 0.003 4.477 4.480 -0.010 0.000 0.264 147 M C 1.884 178.128 176.300 -0.093 0.000 1.063 147 M CA 1.039 56.249 55.300 -0.150 0.000 1.119 147 M CB -0.343 32.130 32.600 -0.211 0.000 1.377 147 M HN -0.036 nan 8.290 nan 0.000 0.415 148 A N 0.214 122.967 122.820 -0.110 0.000 1.902 148 A HA -0.175 4.140 4.320 -0.010 0.000 0.217 148 A C 2.017 179.593 177.584 -0.012 0.000 1.181 148 A CA 2.028 54.057 52.037 -0.014 0.000 0.623 148 A CB -0.960 18.055 19.000 0.025 0.000 0.818 148 A HN 0.616 nan 8.150 nan 0.000 0.443 149 N N -0.529 118.145 118.700 -0.042 0.000 2.142 149 N HA -0.146 4.588 4.740 -0.010 0.000 0.186 149 N C 1.880 177.374 175.510 -0.027 0.000 1.023 149 N CA 1.407 54.437 53.050 -0.033 0.000 0.852 149 N CB -0.475 37.987 38.487 -0.043 0.000 0.998 149 N HN 0.637 nan 8.380 nan 0.000 0.424 150 R N 1.439 121.916 120.500 -0.037 0.000 2.081 150 R HA -0.053 4.281 4.340 -0.010 0.000 0.235 150 R C 2.057 178.348 176.300 -0.015 0.000 1.131 150 R CA 1.192 57.273 56.100 -0.031 0.000 0.960 150 R CB -0.222 30.052 30.300 -0.044 0.000 0.856 150 R HN 0.362 nan 8.270 nan 0.000 0.436 151 I N -2.717 117.850 120.570 -0.005 0.000 3.684 151 I HA 0.314 4.478 4.170 -0.010 0.000 0.304 151 I C 0.668 176.799 176.117 0.024 0.000 1.278 151 I CA 0.629 61.938 61.300 0.015 0.000 1.272 151 I CB 0.225 38.246 38.000 0.035 0.000 1.029 151 I HN 0.287 nan 8.210 nan 0.000 0.458 152 G N 1.972 110.783 108.800 0.018 0.000 2.256 152 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.272 152 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.272 152 G C 0.279 175.209 174.900 0.051 0.000 1.076 152 G CA 0.105 45.219 45.100 0.024 0.000 0.882 152 G HN 0.954 nan 8.290 nan 0.000 0.497 153 A N -0.738 122.120 122.820 0.063 0.000 2.371 153 A HA 0.715 5.030 4.320 -0.010 0.000 0.257 153 A C 0.994 178.652 177.584 0.124 0.000 1.089 153 A CA 0.487 52.588 52.037 0.107 0.000 0.794 153 A CB 0.471 19.544 19.000 0.122 0.000 1.029 153 A HN 1.142 nan 8.150 nan 0.000 0.488 154 F N 1.757 121.718 119.950 0.018 0.000 2.161 154 F HA 0.203 4.724 4.527 -0.010 0.000 0.300 154 F C 1.165 176.978 175.800 0.022 0.000 1.089 154 F CA 1.952 59.959 58.000 0.012 0.000 1.282 154 F CB 0.111 39.109 39.000 -0.002 0.000 1.010 154 F HN 0.762 nan 8.300 nan 0.000 0.485 155 G N -2.216 106.680 108.800 0.159 0.000 2.523 155 G HA2 0.342 4.296 3.960 -0.010 0.000 0.291 155 G HA3 0.342 4.296 3.960 -0.010 0.000 0.291 155 G C -2.513 172.498 174.900 0.185 0.000 1.450 155 G CA -0.591 44.568 45.100 0.097 0.000 0.790 155 G HN 0.024 nan 8.290 nan 0.000 0.496 156 Y N 0.911 121.226 120.300 0.025 0.000 2.409 156 Y HA 0.851 5.395 4.550 -0.010 0.000 0.343 156 Y C -0.644 175.265 175.900 0.015 0.000 0.973 156 Y CA -1.449 56.672 58.100 0.035 0.000 1.064 156 Y CB 1.848 40.337 38.460 0.049 0.000 1.207 156 Y HN 0.482 nan 8.280 nan 0.000 0.452 157 M N 4.804 123.998 119.600 -0.678 0.000 2.433 157 M HA 0.363 4.837 4.480 -0.010 0.000 0.290 157 M C -1.321 174.530 176.300 -0.748 0.000 1.173 157 M CA -0.607 54.345 55.300 -0.581 0.000 0.905 157 M CB 2.529 34.953 32.600 -0.295 0.000 1.692 157 M HN 0.722 nan 8.290 nan 0.000 0.462 158 E N 1.293 121.188 120.200 -0.509 0.000 2.227 158 E HA 0.733 5.077 4.350 -0.010 0.000 0.268 158 E C -0.966 175.502 176.600 -0.219 0.000 0.907 158 E CA -0.636 55.547 56.400 -0.362 0.000 0.786 158 E CB 2.684 32.252 29.700 -0.220 0.000 1.191 158 E HN 0.894 nan 8.360 nan 0.000 0.411 159 C N -0.500 118.691 119.300 -0.181 0.000 3.320 159 C HA 0.812 5.266 4.460 -0.010 0.000 0.335 159 C C -0.894 174.043 174.990 -0.088 0.000 1.430 159 C CA -0.844 58.106 59.018 -0.114 0.000 1.271 159 C CB 1.388 29.065 27.740 -0.104 0.000 1.609 159 C HN 0.608 nan 8.230 nan 0.000 0.457 160 S N -0.277 115.393 115.700 -0.050 0.000 2.736 160 S HA 0.646 5.110 4.470 -0.010 0.000 0.285 160 S C 0.521 175.110 174.600 -0.018 0.000 1.163 160 S CA 0.354 58.533 58.200 -0.035 0.000 1.025 160 S CB 1.301 64.487 63.200 -0.023 0.000 1.030 160 S HN 2.077 nan 8.310 nan 0.000 0.486 161 A N 4.817 127.626 122.820 -0.018 0.000 2.015 161 A HA 0.033 4.347 4.320 -0.010 0.000 0.219 161 A C 1.942 179.524 177.584 -0.003 0.000 1.163 161 A CA 1.481 53.514 52.037 -0.006 0.000 0.646 161 A CB -0.369 18.623 19.000 -0.013 0.000 0.806 161 A HN 0.807 nan 8.150 nan 0.000 0.448 162 K N -0.343 120.054 120.400 -0.005 0.000 2.025 162 K HA -0.123 4.191 4.320 -0.010 0.000 0.207 162 K C 2.015 178.615 176.600 0.001 0.000 1.049 162 K CA 1.903 58.189 56.287 -0.001 0.000 0.933 162 K CB -0.206 32.294 32.500 0.000 0.000 0.714 162 K HN 0.563 nan 8.250 nan 0.000 0.438 163 T N -2.316 112.238 114.554 -0.000 0.000 3.065 163 T HA 0.173 4.517 4.350 -0.010 0.000 0.252 163 T C 0.483 175.186 174.700 0.004 0.000 1.099 163 T CA 0.278 62.379 62.100 0.002 0.000 1.063 163 T CB 0.008 68.877 68.868 0.001 0.000 0.948 163 T HN 0.313 nan 8.240 nan 0.000 0.506 164 K N 0.165 120.568 120.400 0.005 0.000 3.547 164 K HA -0.167 4.147 4.320 -0.010 0.000 0.309 164 K C -0.402 176.207 176.600 0.015 0.000 1.324 164 K CA 1.001 57.296 56.287 0.014 0.000 0.988 164 K CB -1.842 30.667 32.500 0.015 0.000 1.261 164 K HN 0.562 nan 8.250 nan 0.000 0.444 165 D N 0.470 120.873 120.400 0.004 0.000 2.401 165 D HA 0.287 4.921 4.640 -0.010 0.000 0.254 165 D C 1.295 177.589 176.300 -0.009 0.000 1.192 165 D CA 1.989 55.989 54.000 -0.001 0.000 0.885 165 D CB 0.513 41.309 40.800 -0.007 0.000 1.147 165 D HN 0.358 nan 8.370 nan 0.000 0.478 166 G N 2.226 111.023 108.800 -0.004 0.000 2.205 166 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.261 166 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.261 166 G C 1.259 176.161 174.900 0.003 0.000 0.980 166 G CA 0.317 45.405 45.100 -0.019 0.000 0.632 166 G HN 0.516 nan 8.290 nan 0.000 0.533 167 V N 1.049 120.991 119.914 0.047 0.000 2.295 167 V HA -0.171 3.943 4.120 -0.010 0.000 0.246 167 V C 2.800 179.028 176.094 0.223 0.000 1.049 167 V CA 2.857 65.236 62.300 0.132 0.000 1.024 167 V CB -0.484 31.426 31.823 0.146 0.000 0.648 167 V HN 0.532 nan 8.190 nan 0.000 0.447 168 R N 0.921 121.526 120.500 0.175 0.000 2.083 168 R HA -0.202 4.132 4.340 -0.010 0.000 0.237 168 R C 2.045 178.438 176.300 0.154 0.000 1.137 168 R CA 1.988 58.208 56.100 0.199 0.000 0.951 168 R CB -0.630 29.748 30.300 0.130 0.000 0.851 168 R HN 0.526 nan 8.270 nan 0.000 0.434 169 E N -0.480 119.766 120.200 0.078 0.000 2.110 169 E HA -0.107 4.237 4.350 -0.010 0.000 0.193 169 E C 1.963 178.552 176.600 -0.019 0.000 0.988 169 E CA 1.361 57.779 56.400 0.029 0.000 0.804 169 E CB -0.249 29.451 29.700 0.000 0.000 0.745 169 E HN 0.137 nan 8.360 nan 0.000 0.458 170 V N 0.144 120.021 119.914 -0.062 0.000 2.295 170 V HA -0.245 3.869 4.120 -0.010 0.000 0.246 170 V C 1.767 177.642 176.094 -0.366 0.000 1.049 170 V CA 1.751 63.907 62.300 -0.240 0.000 1.024 170 V CB -0.473 31.138 31.823 -0.352 0.000 0.648 170 V HN 0.235 nan 8.190 nan 0.000 0.447 171 F N 0.116 119.921 119.950 -0.241 0.000 2.325 171 F HA -0.045 4.475 4.527 -0.010 0.000 0.299 171 F C 2.419 178.111 175.800 -0.181 0.000 1.090 171 F CA 1.155 58.941 58.000 -0.357 0.000 1.392 171 F CB -0.283 38.219 39.000 -0.830 0.000 1.053 171 F HN 0.191 nan 8.300 nan 0.000 0.521 172 E N -0.088 120.148 120.200 0.059 0.000 2.107 172 E HA -0.227 4.117 4.350 -0.010 0.000 0.191 172 E C 2.192 178.799 176.600 0.011 0.000 0.982 172 E CA 1.149 57.582 56.400 0.055 0.000 0.809 172 E CB -0.224 29.518 29.700 0.070 0.000 0.756 172 E HN 0.427 nan 8.360 nan 0.000 0.459 173 M N 0.655 120.246 119.600 -0.015 0.000 2.132 173 M HA -0.099 4.375 4.480 -0.010 0.000 0.263 173 M C 2.282 178.529 176.300 -0.088 0.000 1.065 173 M CA 1.466 56.771 55.300 0.007 0.000 1.122 173 M CB -0.003 32.618 32.600 0.034 0.000 1.365 173 M HN 0.098 nan 8.290 nan 0.000 0.411 174 A N -0.272 122.453 122.820 -0.158 0.000 1.933 174 A HA -0.145 4.169 4.320 -0.010 0.000 0.218 174 A C 2.038 179.522 177.584 -0.168 0.000 1.175 174 A CA 2.268 54.179 52.037 -0.211 0.000 0.628 174 A CB -1.221 17.601 19.000 -0.295 0.000 0.814 174 A HN 0.577 nan 8.150 nan 0.000 0.444 175 T N -0.416 114.082 114.554 -0.094 0.000 2.777 175 T HA -0.103 4.241 4.350 -0.010 0.000 0.266 175 T C 2.056 176.711 174.700 -0.076 0.000 1.040 175 T CA 1.430 63.502 62.100 -0.046 0.000 1.141 175 T CB -0.208 68.673 68.868 0.023 0.000 0.868 175 T HN 0.515 nan 8.240 nan 0.000 0.444 176 R N 1.012 121.463 120.500 -0.081 0.000 2.081 176 R HA 0.062 4.396 4.340 -0.010 0.000 0.235 176 R C 2.823 178.988 176.300 -0.225 0.000 1.131 176 R CA 1.240 57.293 56.100 -0.078 0.000 0.960 176 R CB -0.444 29.862 30.300 0.011 0.000 0.856 176 R HN 0.352 nan 8.270 nan 0.000 0.436 177 A N 1.271 123.799 122.820 -0.487 0.000 1.902 177 A HA -0.086 4.229 4.320 -0.010 0.000 0.217 177 A C 2.363 179.693 177.584 -0.423 0.000 1.181 177 A CA 1.609 53.111 52.037 -0.893 0.000 0.623 177 A CB -0.584 17.682 19.000 -1.223 0.000 0.818 177 A HN 0.387 nan 8.150 nan 0.000 0.443 178 A N -0.978 121.686 122.820 -0.260 0.000 1.972 178 A HA 0.028 4.342 4.320 -0.010 0.000 0.219 178 A C 2.012 179.538 177.584 -0.096 0.000 1.169 178 A CA 1.620 53.573 52.037 -0.141 0.000 0.635 178 A CB -0.418 18.532 19.000 -0.084 0.000 0.810 178 A HN 0.397 nan 8.150 nan 0.000 0.446 179 L N -0.561 120.607 121.223 -0.090 0.000 2.109 179 L HA 0.011 4.345 4.340 -0.010 0.000 0.207 179 L C 1.533 178.380 176.870 -0.038 0.000 1.086 179 L CA 1.308 56.120 54.840 -0.046 0.000 0.760 179 L CB -0.618 41.425 42.059 -0.027 0.000 0.910 179 L HN 0.487 nan 8.230 nan 0.000 0.437 180 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 180 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 180 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 180 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481