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 2f1k_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIGVVGLGL IGASLAGDLR RRGHYLIGVS RQQSTCEKAV ERQLVDEAGQ DATA SEQUENCE DLSLLQTAKI IFLCTPIQLI LPTLEKLIPH LSPTAIVTDV ASVKTAIAEP DATA SEQUENCE ASQLWSGFIG GHPXAGTAAQ GIDGAEENLF VNAPYVLTPT EYTDPEQLAX DATA SEQUENCE LRSVLEPLGV KIYLCTPADH DQAVAWISHL PVMVSAALIQ ACAGEKDGDI DATA SEQUENCE LKLAQNLASS GFRDTSRVGG GNPELGTMMA TYNQRALLKS LQDYRQHLDQ DATA SEQUENCE LITLISNQQW PELHRLLQQT NGDRDKYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.419 55.300 0.198 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 K N 2.950 123.417 120.400 0.111 0.000 2.338 2 K HA 0.519 4.839 4.320 -0.001 0.000 0.290 2 K C -1.052 175.608 176.600 0.099 0.000 1.069 2 K CA 0.375 56.737 56.287 0.125 0.000 0.941 2 K CB -0.293 32.240 32.500 0.056 0.000 1.023 2 K HN 0.352 nan 8.250 nan 0.000 0.477 3 I N 1.306 121.954 120.570 0.129 0.000 2.465 3 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 3 I C 0.601 176.782 176.117 0.107 0.000 1.014 3 I CA -0.861 60.491 61.300 0.087 0.000 1.093 3 I CB 2.234 40.263 38.000 0.048 0.000 1.267 3 I HN 0.480 nan 8.210 nan 0.000 0.431 4 G N 4.919 113.777 108.800 0.097 0.000 2.416 4 G HA2 0.654 4.614 3.960 -0.001 0.000 0.329 4 G HA3 0.654 4.614 3.960 -0.001 0.000 0.329 4 G C -1.213 173.768 174.900 0.134 0.000 1.173 4 G CA -0.384 44.766 45.100 0.084 0.000 0.929 4 G HN 0.328 nan 8.290 nan 0.000 0.475 5 V N 2.009 121.979 119.914 0.094 0.000 2.483 5 V HA 0.376 4.495 4.120 -0.001 0.000 0.297 5 V C -0.362 175.767 176.094 0.059 0.000 1.027 5 V CA -0.696 61.665 62.300 0.102 0.000 0.855 5 V CB 1.703 33.555 31.823 0.049 0.000 0.995 5 V HN 0.570 nan 8.190 nan 0.000 0.424 6 V N 3.425 123.379 119.914 0.066 0.000 2.347 6 V HA 0.861 4.981 4.120 -0.001 0.000 0.280 6 V C 0.655 176.774 176.094 0.042 0.000 1.021 6 V CA 0.157 62.481 62.300 0.039 0.000 0.847 6 V CB 0.962 32.803 31.823 0.029 0.000 0.990 6 V HN 1.301 nan 8.190 nan 0.000 0.444 7 G N 4.950 113.766 108.800 0.027 0.000 2.897 7 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.436 7 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.436 7 G C -0.670 174.244 174.900 0.024 0.000 1.079 7 G CA -0.791 44.324 45.100 0.025 0.000 1.090 7 G HN 0.714 nan 8.290 nan 0.000 0.480 8 L N 2.714 123.946 121.223 0.015 0.000 2.719 8 L HA 0.489 4.828 4.340 -0.001 0.000 0.236 8 L C 1.513 178.390 176.870 0.012 0.000 1.285 8 L CA 0.171 55.018 54.840 0.012 0.000 1.222 8 L CB -0.060 42.001 42.059 0.004 0.000 1.493 8 L HN 0.644 nan 8.230 nan 0.000 0.415 9 G N -0.265 108.546 108.800 0.018 0.000 2.695 9 G HA2 0.230 4.190 3.960 -0.001 0.000 0.213 9 G HA3 0.230 4.190 3.960 -0.001 0.000 0.213 9 G C 0.781 175.693 174.900 0.020 0.000 1.406 9 G CA -0.590 44.519 45.100 0.015 0.000 1.049 9 G HN 0.274 nan 8.290 nan 0.000 0.573 10 L N -0.556 120.677 121.223 0.016 0.000 1.989 10 L HA -0.094 4.245 4.340 -0.001 0.000 0.211 10 L C 2.651 179.545 176.870 0.040 0.000 1.071 10 L CA 1.294 56.139 54.840 0.010 0.000 0.749 10 L CB -0.253 41.803 42.059 -0.005 0.000 0.890 10 L HN 0.324 nan 8.230 nan 0.000 0.431 11 I N 0.199 120.817 120.570 0.080 0.000 2.133 11 I HA -0.174 3.996 4.170 -0.001 0.000 0.238 11 I C 2.764 178.979 176.117 0.163 0.000 1.074 11 I CA 1.567 62.980 61.300 0.188 0.000 1.342 11 I CB -2.162 35.942 38.000 0.173 0.000 1.053 11 I HN 0.372 nan 8.210 nan 0.000 0.404 12 G N 0.727 109.574 108.800 0.077 0.000 2.491 12 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 12 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 12 G C 1.816 176.729 174.900 0.021 0.000 1.180 12 G CA 1.250 46.370 45.100 0.033 0.000 0.774 12 G HN 0.508 nan 8.290 nan 0.000 0.562 13 A N 0.230 123.068 122.820 0.029 0.000 1.968 13 A HA 0.125 4.445 4.320 -0.001 0.000 0.217 13 A C 2.693 180.297 177.584 0.033 0.000 1.169 13 A CA 2.056 54.104 52.037 0.017 0.000 0.638 13 A CB -0.457 18.547 19.000 0.008 0.000 0.812 13 A HN 0.311 nan 8.150 nan 0.000 0.446 14 S N -0.402 115.340 115.700 0.069 0.000 2.356 14 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 14 S C 1.857 176.579 174.600 0.204 0.000 1.032 14 S CA 1.448 59.709 58.200 0.101 0.000 1.005 14 S CB -0.395 62.834 63.200 0.049 0.000 0.867 14 S HN 0.421 nan 8.310 nan 0.000 0.449 15 L N 1.871 123.246 121.223 0.252 0.000 2.012 15 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 15 L C 2.436 179.265 176.870 -0.069 0.000 1.073 15 L CA 1.905 56.762 54.840 0.028 0.000 0.748 15 L CB -1.374 40.525 42.059 -0.266 0.000 0.891 15 L HN 0.266 nan 8.230 nan 0.000 0.431 16 A N -0.654 122.132 122.820 -0.056 0.000 1.849 16 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 16 A C 2.398 179.975 177.584 -0.011 0.000 1.202 16 A CA 2.176 54.187 52.037 -0.043 0.000 0.629 16 A CB -1.699 17.284 19.000 -0.029 0.000 0.834 16 A HN 0.501 nan 8.150 nan 0.000 0.447 17 G N -0.352 108.451 108.800 0.005 0.000 2.513 17 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 17 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 17 G C 1.171 176.084 174.900 0.022 0.000 1.160 17 G CA 1.452 46.558 45.100 0.009 0.000 0.767 17 G HN 0.503 nan 8.290 nan 0.000 0.571 18 D N 0.294 120.722 120.400 0.046 0.000 2.144 18 D HA -0.043 4.596 4.640 -0.001 0.000 0.199 18 D C 2.601 178.935 176.300 0.056 0.000 0.984 18 D CA 0.546 54.583 54.000 0.061 0.000 0.834 18 D CB -0.192 40.679 40.800 0.119 0.000 0.955 18 D HN 0.331 nan 8.370 nan 0.000 0.465 19 L N 0.019 121.273 121.223 0.052 0.000 2.240 19 L HA -0.007 4.333 4.340 -0.001 0.000 0.211 19 L C 2.378 179.338 176.870 0.150 0.000 1.106 19 L CA 0.365 55.285 54.840 0.133 0.000 0.793 19 L CB -0.035 42.065 42.059 0.069 0.000 0.927 19 L HN -0.107 nan 8.230 nan 0.000 0.446 20 R N 0.411 120.949 120.500 0.063 0.000 2.189 20 R HA -0.065 4.274 4.340 -0.001 0.000 0.218 20 R C 2.208 178.511 176.300 0.004 0.000 1.074 20 R CA 1.084 57.201 56.100 0.029 0.000 0.991 20 R CB -0.027 30.268 30.300 -0.008 0.000 0.883 20 R HN 0.197 nan 8.270 nan 0.000 0.457 21 R N -0.567 119.937 120.500 0.007 0.000 2.153 21 R HA 0.110 4.449 4.340 -0.001 0.000 0.218 21 R C 1.680 177.965 176.300 -0.026 0.000 1.072 21 R CA 0.632 56.727 56.100 -0.007 0.000 0.990 21 R CB 0.056 30.357 30.300 0.002 0.000 0.889 21 R HN 0.044 nan 8.270 nan 0.000 0.452 22 R N -0.287 120.193 120.500 -0.033 0.000 2.280 22 R HA 0.063 4.402 4.340 -0.001 0.000 0.207 22 R C 1.166 177.334 176.300 -0.220 0.000 1.043 22 R CA 1.025 57.066 56.100 -0.097 0.000 1.006 22 R CB 0.128 30.391 30.300 -0.062 0.000 0.885 22 R HN 0.500 nan 8.270 nan 0.000 0.467 23 G N 0.314 109.001 108.800 -0.188 0.000 2.205 23 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.180 23 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.180 23 G C -0.153 174.665 174.900 -0.137 0.000 1.004 23 G CA -0.496 44.506 45.100 -0.165 0.000 0.670 23 G HN 0.324 nan 8.290 nan 0.000 0.496 24 H N -0.447 118.647 119.070 0.041 0.000 2.652 24 H HA 0.305 4.860 4.556 -0.001 0.000 0.349 24 H C -0.118 175.263 175.328 0.088 0.000 1.099 24 H CA -0.108 55.982 56.048 0.070 0.000 1.417 24 H CB 0.823 30.621 29.762 0.060 0.000 1.457 24 H HN 0.253 nan 8.280 nan 0.000 0.568 25 Y N 3.148 123.534 120.300 0.143 0.000 2.436 25 Y HA 0.138 4.688 4.550 -0.001 0.000 0.343 25 Y C -0.954 174.993 175.900 0.079 0.000 1.008 25 Y CA -0.592 57.558 58.100 0.083 0.000 1.241 25 Y CB 0.114 38.608 38.460 0.058 0.000 1.153 25 Y HN 0.340 nan 8.280 nan 0.000 0.521 26 L N 7.794 128.888 121.223 -0.215 0.000 2.317 26 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 26 L C -0.750 176.039 176.870 -0.134 0.000 1.024 26 L CA -0.819 53.968 54.840 -0.088 0.000 0.810 26 L CB 1.542 43.557 42.059 -0.072 0.000 1.240 26 L HN 0.548 nan 8.230 nan 0.000 0.427 27 I N 2.481 123.062 120.570 0.019 0.000 2.382 27 I HA 0.522 4.691 4.170 -0.001 0.000 0.286 27 I C 0.574 176.701 176.117 0.016 0.000 1.002 27 I CA -0.365 60.954 61.300 0.031 0.000 1.135 27 I CB 1.708 39.769 38.000 0.102 0.000 1.288 27 I HN 0.659 nan 8.210 nan 0.000 0.448 28 G N 5.321 114.118 108.800 -0.006 0.000 2.367 28 G HA2 0.631 4.591 3.960 -0.001 0.000 0.314 28 G HA3 0.631 4.591 3.960 -0.001 0.000 0.314 28 G C -0.865 174.034 174.900 -0.003 0.000 1.130 28 G CA -0.366 44.733 45.100 -0.003 0.000 0.864 28 G HN 0.338 nan 8.290 nan 0.000 0.486 29 V N 0.936 120.850 119.914 -0.000 0.000 2.531 29 V HA 0.685 4.805 4.120 -0.001 0.000 0.301 29 V C -0.068 176.024 176.094 -0.003 0.000 1.034 29 V CA -0.608 61.687 62.300 -0.008 0.000 0.865 29 V CB 1.615 33.427 31.823 -0.018 0.000 0.995 29 V HN 0.778 nan 8.190 nan 0.000 0.424 30 S N 2.213 117.910 115.700 -0.005 0.000 2.569 30 S HA 0.459 4.929 4.470 -0.001 0.000 0.280 30 S C 0.819 175.417 174.600 -0.003 0.000 1.111 30 S CA -0.695 57.504 58.200 -0.001 0.000 0.887 30 S CB 2.216 65.416 63.200 -0.000 0.000 1.095 30 S HN 0.848 nan 8.310 nan 0.000 0.476 31 R N 1.400 121.900 120.500 -0.000 0.000 2.096 31 R HA -0.083 4.256 4.340 -0.001 0.000 0.240 31 R C -0.056 176.243 176.300 -0.001 0.000 1.139 31 R CA 1.536 57.636 56.100 0.000 0.000 0.952 31 R CB -0.103 30.199 30.300 0.003 0.000 0.854 31 R HN 0.645 nan 8.270 nan 0.000 0.436 32 Q N -0.044 119.756 119.800 -0.001 0.000 2.282 32 Q HA 0.053 4.392 4.340 -0.001 0.000 0.260 32 Q C -0.025 175.974 176.000 -0.003 0.000 0.964 32 Q CA -0.548 55.254 55.803 -0.001 0.000 0.880 32 Q CB 1.968 30.706 28.738 -0.001 0.000 1.286 32 Q HN 0.054 nan 8.270 nan 0.000 0.445 33 Q N 1.388 121.186 119.800 -0.003 0.000 2.124 33 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 33 Q C 1.813 177.811 176.000 -0.004 0.000 0.977 33 Q CA 2.371 58.172 55.803 -0.003 0.000 0.850 33 Q CB -0.034 28.703 28.738 -0.003 0.000 0.901 33 Q HN 0.805 nan 8.270 nan 0.000 0.429 34 S N -1.782 113.916 115.700 -0.003 0.000 2.399 34 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 34 S C 1.962 176.559 174.600 -0.005 0.000 1.022 34 S CA 1.472 59.670 58.200 -0.004 0.000 0.983 34 S CB -0.825 62.373 63.200 -0.003 0.000 0.803 34 S HN 0.389 nan 8.310 nan 0.000 0.480 35 T N 1.654 116.206 114.554 -0.004 0.000 2.777 35 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 35 T C 2.040 176.736 174.700 -0.007 0.000 1.040 35 T CA 1.442 63.539 62.100 -0.005 0.000 1.141 35 T CB -0.858 68.008 68.868 -0.003 0.000 0.868 35 T HN 0.577 nan 8.240 nan 0.000 0.444 36 C N 1.398 120.694 119.300 -0.007 0.000 2.429 36 C HA -0.034 4.426 4.460 -0.001 0.000 0.277 36 C C 2.753 177.737 174.990 -0.011 0.000 1.262 36 C CA 0.435 59.447 59.018 -0.009 0.000 1.733 36 C CB -1.003 26.733 27.740 -0.008 0.000 2.010 36 C HN 0.625 nan 8.230 nan 0.000 0.483 37 E N 0.749 120.944 120.200 -0.009 0.000 2.106 37 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 37 E C 2.197 178.791 176.600 -0.010 0.000 0.984 37 E CA 0.958 57.352 56.400 -0.009 0.000 0.806 37 E CB -0.077 29.619 29.700 -0.006 0.000 0.750 37 E HN 0.570 nan 8.360 nan 0.000 0.458 38 K N 0.560 120.954 120.400 -0.010 0.000 2.020 38 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 38 K C 2.242 178.834 176.600 -0.013 0.000 1.050 38 K CA 1.353 57.634 56.287 -0.010 0.000 0.929 38 K CB -0.250 32.245 32.500 -0.009 0.000 0.714 38 K HN 0.075 nan 8.250 nan 0.000 0.443 39 A N 0.891 123.702 122.820 -0.015 0.000 1.908 39 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 39 A C 2.386 179.954 177.584 -0.028 0.000 1.181 39 A CA 1.724 53.749 52.037 -0.020 0.000 0.627 39 A CB -0.729 18.259 19.000 -0.020 0.000 0.818 39 A HN 0.105 nan 8.150 nan 0.000 0.445 40 V N 0.019 119.916 119.914 -0.028 0.000 2.270 40 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 40 V C 2.390 178.468 176.094 -0.028 0.000 1.043 40 V CA 2.280 64.560 62.300 -0.034 0.000 1.014 40 V CB -0.913 30.893 31.823 -0.028 0.000 0.645 40 V HN 0.658 nan 8.190 nan 0.000 0.447 41 E N -0.069 120.120 120.200 -0.019 0.000 2.153 41 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 41 E C 2.198 178.788 176.600 -0.016 0.000 0.988 41 E CA 0.888 57.279 56.400 -0.015 0.000 0.811 41 E CB -0.158 29.535 29.700 -0.011 0.000 0.746 41 E HN 0.502 nan 8.360 nan 0.000 0.466 42 R N 0.382 120.871 120.500 -0.017 0.000 2.313 42 R HA 0.027 4.366 4.340 -0.001 0.000 0.199 42 R C 0.028 176.316 176.300 -0.020 0.000 0.958 42 R CA 0.111 56.201 56.100 -0.016 0.000 1.047 42 R CB 0.322 30.613 30.300 -0.015 0.000 0.955 42 R HN 0.063 nan 8.270 nan 0.000 0.481 43 Q N -0.871 118.914 119.800 -0.026 0.000 2.481 43 Q HA -0.227 4.113 4.340 -0.001 0.000 0.258 43 Q C 0.763 176.742 176.000 -0.035 0.000 0.961 43 Q CA 0.861 56.645 55.803 -0.032 0.000 1.121 43 Q CB -2.178 26.545 28.738 -0.025 0.000 1.503 43 Q HN 0.443 nan 8.270 nan 0.000 0.544 44 L N -0.937 120.266 121.223 -0.033 0.000 2.095 44 L HA 0.012 4.352 4.340 -0.001 0.000 0.204 44 L C 1.394 178.235 176.870 -0.048 0.000 1.080 44 L CA 1.346 56.168 54.840 -0.031 0.000 0.759 44 L CB -0.038 42.008 42.059 -0.021 0.000 0.914 44 L HN 0.205 nan 8.230 nan 0.000 0.439 45 V N -5.358 114.516 119.914 -0.067 0.000 3.046 45 V HA 0.383 4.503 4.120 -0.001 0.000 0.316 45 V C -0.011 175.987 176.094 -0.160 0.000 1.104 45 V CA -0.810 61.425 62.300 -0.108 0.000 1.006 45 V CB 2.005 33.777 31.823 -0.085 0.000 1.058 45 V HN -0.029 nan 8.190 nan 0.000 0.440 46 D N 0.471 120.692 120.400 -0.298 0.000 2.348 46 D HA 0.184 4.823 4.640 -0.001 0.000 0.211 46 D C 0.376 176.530 176.300 -0.242 0.000 0.998 46 D CA 0.998 54.772 54.000 -0.377 0.000 0.873 46 D CB 0.936 41.209 40.800 -0.879 0.000 0.925 46 D HN 0.820 nan 8.370 nan 0.000 0.524 47 E N -0.267 119.827 120.200 -0.177 0.000 2.422 47 E HA 0.513 4.862 4.350 -0.001 0.000 0.289 47 E C -1.990 174.590 176.600 -0.034 0.000 0.985 47 E CA -0.525 55.842 56.400 -0.055 0.000 0.812 47 E CB 2.070 31.788 29.700 0.031 0.000 1.226 47 E HN -0.029 nan 8.360 nan 0.000 0.419 48 A N 2.131 124.942 122.820 -0.014 0.000 2.604 48 A HA 0.957 5.276 4.320 -0.001 0.000 0.295 48 A C -0.711 176.869 177.584 -0.007 0.000 1.067 48 A CA 0.002 52.032 52.037 -0.012 0.000 0.683 48 A CB 1.929 20.918 19.000 -0.018 0.000 1.281 48 A HN 0.760 nan 8.150 nan 0.000 0.407 49 G N -0.923 107.871 108.800 -0.009 0.000 2.441 49 G HA2 0.460 4.419 3.960 -0.001 0.000 0.294 49 G HA3 0.460 4.419 3.960 -0.001 0.000 0.294 49 G C -0.436 174.454 174.900 -0.017 0.000 1.393 49 G CA -0.302 44.791 45.100 -0.011 0.000 0.796 49 G HN 0.628 nan 8.290 nan 0.000 0.494 50 Q N -0.859 118.930 119.800 -0.018 0.000 2.424 50 Q HA 0.088 4.428 4.340 -0.001 0.000 0.204 50 Q C -0.226 175.753 176.000 -0.035 0.000 0.933 50 Q CA 0.279 56.070 55.803 -0.020 0.000 0.929 50 Q CB 0.513 29.243 28.738 -0.013 0.000 1.037 50 Q HN 0.394 nan 8.270 nan 0.000 0.511 51 D N 0.353 120.724 120.400 -0.049 0.000 2.359 51 D HA 0.115 4.754 4.640 -0.001 0.000 0.230 51 D C 0.643 176.857 176.300 -0.144 0.000 1.118 51 D CA -0.173 53.774 54.000 -0.087 0.000 0.844 51 D CB 1.098 41.855 40.800 -0.072 0.000 1.059 51 D HN 0.049 nan 8.370 nan 0.000 0.493 52 L N 2.689 123.786 121.223 -0.211 0.000 2.349 52 L HA -0.184 4.156 4.340 -0.001 0.000 0.220 52 L C 2.324 178.921 176.870 -0.456 0.000 1.130 52 L CA 1.011 55.683 54.840 -0.281 0.000 0.791 52 L CB -0.402 41.509 42.059 -0.248 0.000 0.918 52 L HN 0.419 nan 8.230 nan 0.000 0.444 53 S N 0.038 115.388 115.700 -0.584 0.000 2.442 53 S HA -0.156 4.313 4.470 -0.001 0.000 0.236 53 S C 1.835 176.352 174.600 -0.139 0.000 1.007 53 S CA 0.736 58.689 58.200 -0.411 0.000 0.965 53 S CB -0.585 62.498 63.200 -0.195 0.000 0.773 53 S HN 0.453 nan 8.310 nan 0.000 0.504 54 L N 0.364 121.521 121.223 -0.111 0.000 2.261 54 L HA 0.035 4.374 4.340 -0.001 0.000 0.216 54 L C 1.690 178.551 176.870 -0.014 0.000 1.114 54 L CA 0.922 55.740 54.840 -0.036 0.000 0.777 54 L CB -0.575 41.472 42.059 -0.020 0.000 0.910 54 L HN 0.372 nan 8.230 nan 0.000 0.440 55 L N -0.784 120.415 121.223 -0.041 0.000 2.685 55 L HA 0.042 4.381 4.340 -0.001 0.000 0.233 55 L C 1.837 178.707 176.870 0.001 0.000 1.173 55 L CA -0.096 54.735 54.840 -0.016 0.000 0.961 55 L CB -0.205 41.832 42.059 -0.036 0.000 1.217 55 L HN 0.286 nan 8.230 nan 0.000 0.478 56 Q N -0.248 119.562 119.800 0.017 0.000 2.226 56 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 56 Q C 1.525 177.543 176.000 0.029 0.000 0.975 56 Q CA 1.700 57.527 55.803 0.040 0.000 0.866 56 Q CB 0.023 28.792 28.738 0.051 0.000 0.915 56 Q HN 0.429 nan 8.270 nan 0.000 0.440 57 T N -0.204 114.361 114.554 0.019 0.000 3.022 57 T HA 0.266 4.616 4.350 -0.001 0.000 0.250 57 T C 0.466 175.176 174.700 0.017 0.000 1.060 57 T CA 0.172 62.279 62.100 0.013 0.000 1.013 57 T CB 0.317 69.181 68.868 -0.007 0.000 0.982 57 T HN 0.233 nan 8.240 nan 0.000 0.508 58 A N 2.143 124.975 122.820 0.020 0.000 2.546 58 A HA 0.164 4.483 4.320 -0.001 0.000 0.243 58 A C 1.441 179.028 177.584 0.006 0.000 1.063 58 A CA 0.095 52.144 52.037 0.021 0.000 0.757 58 A CB 0.342 19.349 19.000 0.012 0.000 0.991 58 A HN 0.119 nan 8.150 nan 0.000 0.503 59 K N 1.598 122.003 120.400 0.009 0.000 2.166 59 K HA 0.181 4.500 4.320 -0.001 0.000 0.201 59 K C 0.123 176.702 176.600 -0.033 0.000 1.052 59 K CA 1.039 57.328 56.287 0.003 0.000 0.969 59 K CB 0.036 32.542 32.500 0.010 0.000 0.761 59 K HN 0.770 nan 8.250 nan 0.000 0.459 60 I N 1.409 121.938 120.570 -0.068 0.000 2.545 60 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 60 I C -0.997 175.022 176.117 -0.164 0.000 1.040 60 I CA -1.079 60.119 61.300 -0.169 0.000 1.068 60 I CB 1.928 39.782 38.000 -0.244 0.000 1.251 60 I HN -0.211 nan 8.210 nan 0.000 0.424 61 I N 5.835 126.256 120.570 -0.248 0.000 2.418 61 I HA 0.343 4.513 4.170 -0.001 0.000 0.287 61 I C -0.773 175.201 176.117 -0.238 0.000 1.008 61 I CA -0.048 61.159 61.300 -0.156 0.000 1.104 61 I CB 1.095 39.014 38.000 -0.135 0.000 1.264 61 I HN 0.230 nan 8.210 nan 0.000 0.438 62 F N 6.241 126.156 119.950 -0.057 0.000 2.410 62 F HA 0.478 5.005 4.527 -0.001 0.000 0.349 62 F C 0.035 175.826 175.800 -0.014 0.000 1.117 62 F CA -0.519 57.456 58.000 -0.041 0.000 1.104 62 F CB 0.900 39.878 39.000 -0.036 0.000 1.122 62 F HN 0.149 nan 8.300 nan 0.000 0.483 63 L N 4.330 125.650 121.223 0.161 0.000 2.255 63 L HA 0.301 4.640 4.340 -0.001 0.000 0.289 63 L C -0.407 176.538 176.870 0.126 0.000 1.046 63 L CA -0.269 54.646 54.840 0.125 0.000 0.816 63 L CB 0.790 42.923 42.059 0.125 0.000 1.197 63 L HN 0.778 nan 8.230 nan 0.000 0.427 64 C N 0.688 120.047 119.300 0.097 0.000 2.859 64 C HA 0.188 4.647 4.460 -0.001 0.000 0.256 64 C C 1.295 176.313 174.990 0.048 0.000 1.660 64 C CA -0.611 58.452 59.018 0.076 0.000 1.755 64 C CB -0.677 27.108 27.740 0.074 0.000 3.127 64 C HN 0.830 nan 8.230 nan 0.000 0.494 65 T N -1.044 113.534 114.554 0.040 0.000 2.816 65 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 65 T C -2.626 172.078 174.700 0.008 0.000 0.993 65 T CA -1.198 60.916 62.100 0.023 0.000 0.994 65 T CB 0.108 68.990 68.868 0.023 0.000 1.025 65 T HN -0.011 nan 8.240 nan 0.000 0.529 66 P HA 0.141 nan 4.420 nan 0.000 0.267 66 P C 1.036 178.310 177.300 -0.043 0.000 1.201 66 P CA -0.157 62.927 63.100 -0.025 0.000 0.775 66 P CB 0.259 31.948 31.700 -0.018 0.000 0.854 67 I N 0.853 121.361 120.570 -0.102 0.000 2.163 67 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 67 I C 2.283 178.351 176.117 -0.081 0.000 1.085 67 I CA 1.521 62.730 61.300 -0.152 0.000 1.347 67 I CB -0.598 37.184 38.000 -0.363 0.000 1.044 67 I HN 0.505 nan 8.210 nan 0.000 0.408 68 Q N 0.739 120.513 119.800 -0.043 0.000 2.500 68 Q HA -0.149 4.191 4.340 -0.001 0.000 0.213 68 Q C 1.552 177.580 176.000 0.047 0.000 0.974 68 Q CA 1.380 57.227 55.803 0.073 0.000 0.918 68 Q CB -0.174 28.642 28.738 0.130 0.000 0.980 68 Q HN 0.408 nan 8.270 nan 0.000 0.505 69 L N 0.269 121.505 121.223 0.020 0.000 2.640 69 L HA 0.130 4.469 4.340 -0.001 0.000 0.230 69 L C 1.995 178.878 176.870 0.022 0.000 1.123 69 L CA 0.140 54.993 54.840 0.021 0.000 0.900 69 L CB -0.152 41.916 42.059 0.016 0.000 1.146 69 L HN 0.075 nan 8.230 nan 0.000 0.484 70 I N -0.519 120.064 120.570 0.022 0.000 2.113 70 I HA -0.295 3.875 4.170 -0.001 0.000 0.238 70 I C 2.301 178.429 176.117 0.018 0.000 1.070 70 I CA 1.724 63.043 61.300 0.031 0.000 1.332 70 I CB -0.755 37.269 38.000 0.040 0.000 1.044 70 I HN 0.222 nan 8.210 nan 0.000 0.402 71 L N 0.695 121.920 121.223 0.004 0.000 2.056 71 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 71 L C -0.236 176.632 176.870 -0.003 0.000 1.078 71 L CA 1.342 56.172 54.840 -0.018 0.000 0.749 71 L CB -2.014 40.030 42.059 -0.024 0.000 0.901 71 L HN 0.196 nan 8.230 nan 0.000 0.433 72 P HA -0.093 nan 4.420 nan 0.000 0.221 72 P C 1.449 178.759 177.300 0.016 0.000 1.150 72 P CA 1.315 64.423 63.100 0.013 0.000 0.800 72 P CB -0.089 31.621 31.700 0.016 0.000 0.787 73 T N 0.718 115.282 114.554 0.017 0.000 2.777 73 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 73 T C 1.767 176.477 174.700 0.016 0.000 1.040 73 T CA 0.909 63.020 62.100 0.020 0.000 1.141 73 T CB -0.860 68.021 68.868 0.022 0.000 0.868 73 T HN 0.000 nan 8.240 nan 0.000 0.444 74 L N 1.648 122.878 121.223 0.012 0.000 2.042 74 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 74 L C 2.281 179.153 176.870 0.003 0.000 1.076 74 L CA 1.789 56.630 54.840 0.001 0.000 0.749 74 L CB -0.700 41.353 42.059 -0.010 0.000 0.893 74 L HN 0.258 nan 8.230 nan 0.000 0.432 75 E N -0.497 119.709 120.200 0.010 0.000 2.085 75 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 75 E C 2.134 178.749 176.600 0.025 0.000 0.994 75 E CA 1.430 57.842 56.400 0.019 0.000 0.801 75 E CB -0.178 29.531 29.700 0.015 0.000 0.743 75 E HN 0.493 nan 8.360 nan 0.000 0.453 76 K N 0.739 121.160 120.400 0.035 0.000 2.155 76 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 76 K C 2.184 178.853 176.600 0.115 0.000 1.052 76 K CA 0.419 56.744 56.287 0.064 0.000 0.948 76 K CB 0.055 32.593 32.500 0.063 0.000 0.728 76 K HN 0.015 nan 8.250 nan 0.000 0.448 77 L N 1.190 122.457 121.223 0.073 0.000 2.131 77 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 77 L C 1.791 178.674 176.870 0.021 0.000 1.087 77 L CA 1.112 56.001 54.840 0.082 0.000 0.767 77 L CB -0.310 41.734 42.059 -0.025 0.000 0.917 77 L HN 0.087 nan 8.230 nan 0.000 0.441 78 I N 0.922 121.472 120.570 -0.034 0.000 2.113 78 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 78 I C -0.072 176.029 176.117 -0.027 0.000 1.057 78 I CA 1.860 63.139 61.300 -0.034 0.000 1.314 78 I CB -2.893 35.163 38.000 0.092 0.000 1.022 78 I HN 0.265 nan 8.210 nan 0.000 0.408 79 P HA -0.136 nan 4.420 nan 0.000 0.223 79 P C 1.153 178.289 177.300 -0.273 0.000 1.144 79 P CA 1.586 64.563 63.100 -0.204 0.000 0.783 79 P CB -0.172 31.317 31.700 -0.352 0.000 0.771 80 H N -2.516 116.542 119.070 -0.020 0.000 2.575 80 H HA 0.210 4.765 4.556 -0.001 0.000 0.267 80 H C 0.667 175.969 175.328 -0.044 0.000 0.966 80 H CA -0.312 55.720 56.048 -0.026 0.000 1.165 80 H CB -0.142 29.599 29.762 -0.035 0.000 1.433 80 H HN 0.065 nan 8.280 nan 0.000 0.544 81 L N 1.846 123.068 121.223 -0.002 0.000 2.349 81 L HA 0.139 4.478 4.340 -0.001 0.000 0.275 81 L C 0.618 177.539 176.870 0.085 0.000 1.115 81 L CA -0.765 54.025 54.840 -0.084 0.000 0.820 81 L CB 0.978 42.726 42.059 -0.518 0.000 1.135 81 L HN 0.221 nan 8.230 nan 0.000 0.445 82 S N 2.401 118.160 115.700 0.098 0.000 2.572 82 S HA 0.177 4.647 4.470 -0.001 0.000 0.279 82 S C -1.744 173.041 174.600 0.309 0.000 1.341 82 S CA -1.039 57.254 58.200 0.156 0.000 1.043 82 S CB 0.901 64.162 63.200 0.102 0.000 0.887 82 S HN 0.445 nan 8.310 nan 0.000 0.516 83 P HA -0.014 nan 4.420 nan 0.000 0.221 83 P C 0.949 178.359 177.300 0.183 0.000 1.145 83 P CA 1.058 64.278 63.100 0.199 0.000 0.795 83 P CB -0.064 31.678 31.700 0.070 0.000 0.775 84 T N -1.505 113.160 114.554 0.185 0.000 3.086 84 T HA 0.299 4.648 4.350 -0.001 0.000 0.250 84 T C 0.810 175.625 174.700 0.191 0.000 1.074 84 T CA -0.138 62.044 62.100 0.135 0.000 0.988 84 T CB -0.283 68.629 68.868 0.074 0.000 0.988 84 T HN 0.032 nan 8.240 nan 0.000 0.530 85 A N 1.485 124.498 122.820 0.321 0.000 2.477 85 A HA 0.467 4.787 4.320 -0.001 0.000 0.246 85 A C 0.012 177.796 177.584 0.334 0.000 1.078 85 A CA -0.025 52.153 52.037 0.235 0.000 0.770 85 A CB -0.224 18.818 19.000 0.070 0.000 1.011 85 A HN 0.510 nan 8.150 nan 0.000 0.494 86 I N 3.162 123.800 120.570 0.113 0.000 2.315 86 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 86 I C -0.504 175.555 176.117 -0.096 0.000 1.006 86 I CA -0.378 60.959 61.300 0.061 0.000 1.265 86 I CB 1.484 39.447 38.000 -0.061 0.000 1.387 86 I HN 0.307 nan 8.210 nan 0.000 0.475 87 V N 5.025 124.898 119.914 -0.068 0.000 2.513 87 V HA 0.611 4.731 4.120 -0.001 0.000 0.299 87 V C -0.021 175.789 176.094 -0.472 0.000 1.035 87 V CA -0.381 61.787 62.300 -0.220 0.000 0.889 87 V CB 1.867 33.602 31.823 -0.148 0.000 0.988 87 V HN 0.783 nan 8.190 nan 0.000 0.440 88 T N 2.661 116.897 114.554 -0.530 0.000 2.894 88 T HA 0.478 4.828 4.350 -0.001 0.000 0.309 88 T C -1.645 172.891 174.700 -0.273 0.000 1.208 88 T CA -0.614 61.078 62.100 -0.679 0.000 1.016 88 T CB 1.759 70.283 68.868 -0.574 0.000 1.192 88 T HN 0.967 nan 8.240 nan 0.000 0.491 89 D N 0.923 121.251 120.400 -0.120 0.000 2.621 89 D HA 0.447 5.087 4.640 -0.001 0.000 0.255 89 D C 0.739 177.115 176.300 0.127 0.000 1.122 89 D CA -0.452 53.620 54.000 0.119 0.000 1.096 89 D CB 1.260 42.213 40.800 0.255 0.000 1.282 89 D HN 0.610 nan 8.370 nan 0.000 0.619 90 V N -4.048 115.930 119.914 0.107 0.000 3.252 90 V HA 0.582 4.702 4.120 -0.001 0.000 0.320 90 V C 0.658 176.761 176.094 0.015 0.000 1.459 90 V CA -0.032 62.304 62.300 0.061 0.000 1.095 90 V CB -0.219 31.638 31.823 0.058 0.000 0.997 90 V HN 0.730 nan 8.190 nan 0.000 0.469 91 A N 1.439 124.245 122.820 -0.022 0.000 2.445 91 A HA 0.531 4.850 4.320 -0.001 0.000 0.242 91 A C 1.487 178.872 177.584 -0.332 0.000 1.075 91 A CA 0.583 52.548 52.037 -0.121 0.000 0.777 91 A CB 0.556 19.502 19.000 -0.091 0.000 1.013 91 A HN 1.081 nan 8.150 nan 0.000 0.493 92 S N 0.262 115.698 115.700 -0.441 0.000 2.561 92 S HA 0.183 4.653 4.470 -0.001 0.000 0.225 92 S C 0.547 174.947 174.600 -0.333 0.000 0.977 92 S CA 0.572 58.262 58.200 -0.850 0.000 0.926 92 S CB -1.261 61.712 63.200 -0.378 0.000 0.769 92 S HN 1.654 nan 8.310 nan 0.000 0.533 93 V N -2.687 117.139 119.914 -0.145 0.000 2.914 93 V HA 0.685 4.804 4.120 -0.001 0.000 0.314 93 V C 0.105 176.191 176.094 -0.013 0.000 1.084 93 V CA -0.991 61.350 62.300 0.069 0.000 0.963 93 V CB 2.199 34.089 31.823 0.111 0.000 1.025 93 V HN -0.065 nan 8.190 nan 0.000 0.432 94 K N 0.687 121.115 120.400 0.047 0.000 2.462 94 K HA 0.165 4.485 4.320 -0.001 0.000 0.201 94 K C 1.788 178.426 176.600 0.062 0.000 1.268 94 K CA 0.938 57.220 56.287 -0.010 0.000 0.933 94 K CB 0.384 32.791 32.500 -0.155 0.000 1.162 94 K HN 0.828 nan 8.250 nan 0.000 0.527 95 T N 2.106 116.717 114.554 0.096 0.000 2.684 95 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 95 T C 1.916 176.650 174.700 0.056 0.000 1.036 95 T CA 1.748 63.892 62.100 0.075 0.000 1.148 95 T CB -0.184 68.729 68.868 0.075 0.000 0.863 95 T HN 0.291 nan 8.240 nan 0.000 0.436 96 A N 0.091 122.959 122.820 0.081 0.000 2.121 96 A HA 0.111 4.430 4.320 -0.001 0.000 0.218 96 A C 2.086 179.700 177.584 0.051 0.000 1.154 96 A CA 0.913 52.998 52.037 0.080 0.000 0.679 96 A CB -0.516 18.586 19.000 0.170 0.000 0.795 96 A HN 0.556 nan 8.150 nan 0.000 0.458 97 I N -2.141 118.450 120.570 0.035 0.000 3.345 97 I HA 0.056 4.226 4.170 -0.001 0.000 0.258 97 I C 2.768 178.828 176.117 -0.096 0.000 1.134 97 I CA 0.762 62.055 61.300 -0.012 0.000 1.457 97 I CB -0.552 37.469 38.000 0.034 0.000 1.425 97 I HN 0.229 nan 8.210 nan 0.000 0.461 98 A N 0.684 123.508 122.820 0.006 0.000 1.883 98 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 98 A C 2.261 179.810 177.584 -0.057 0.000 1.186 98 A CA 1.750 53.822 52.037 0.058 0.000 0.624 98 A CB -0.531 18.581 19.000 0.188 0.000 0.822 98 A HN 0.380 nan 8.150 nan 0.000 0.444 99 E N -0.374 119.804 120.200 -0.036 0.000 2.028 99 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 99 E C -0.375 176.176 176.600 -0.083 0.000 0.988 99 E CA 1.578 57.951 56.400 -0.045 0.000 0.799 99 E CB -1.098 28.587 29.700 -0.024 0.000 0.755 99 E HN 0.370 nan 8.360 nan 0.000 0.447 100 P HA -0.107 nan 4.420 nan 0.000 0.216 100 P C 1.109 178.313 177.300 -0.160 0.000 1.150 100 P CA 2.078 65.120 63.100 -0.096 0.000 0.837 100 P CB -0.189 31.465 31.700 -0.077 0.000 0.786 101 A N 0.247 122.874 122.820 -0.323 0.000 1.933 101 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 101 A C 2.382 179.761 177.584 -0.341 0.000 1.175 101 A CA 2.365 54.060 52.037 -0.570 0.000 0.628 101 A CB -1.685 16.397 19.000 -1.529 0.000 0.814 101 A HN 0.350 nan 8.150 nan 0.000 0.444 102 S N -0.419 115.159 115.700 -0.203 0.000 2.423 102 S HA -0.214 4.256 4.470 -0.001 0.000 0.231 102 S C 1.811 176.431 174.600 0.033 0.000 1.014 102 S CA 1.325 59.536 58.200 0.019 0.000 0.965 102 S CB -0.503 62.714 63.200 0.029 0.000 0.785 102 S HN 0.707 nan 8.310 nan 0.000 0.495 103 Q N 0.602 120.397 119.800 -0.008 0.000 2.172 103 Q HA 0.167 4.507 4.340 -0.001 0.000 0.200 103 Q C 2.156 178.183 176.000 0.044 0.000 0.964 103 Q CA 1.082 56.896 55.803 0.018 0.000 0.855 103 Q CB -0.338 28.398 28.738 -0.003 0.000 0.918 103 Q HN 0.573 nan 8.270 nan 0.000 0.444 104 L N -1.320 119.933 121.223 0.050 0.000 2.131 104 L HA 0.059 4.399 4.340 -0.001 0.000 0.206 104 L C 0.990 178.021 176.870 0.269 0.000 1.087 104 L CA 0.436 55.345 54.840 0.115 0.000 0.767 104 L CB 0.084 42.188 42.059 0.076 0.000 0.917 104 L HN 0.295 nan 8.230 nan 0.000 0.441 105 W N 0.773 122.086 121.300 0.021 0.000 2.884 105 W HA 0.314 4.973 4.660 -0.001 0.000 0.336 105 W C -0.724 175.873 176.519 0.130 0.000 1.038 105 W CA -0.854 56.540 57.345 0.082 0.000 1.247 105 W CB 1.843 31.377 29.460 0.124 0.000 1.351 105 W HN -0.233 nan 8.180 nan 0.000 0.446 106 S N 2.246 117.741 115.700 -0.342 0.000 2.560 106 S HA 0.337 4.807 4.470 -0.001 0.000 0.284 106 S C 1.026 175.548 174.600 -0.130 0.000 1.327 106 S CA 1.228 59.333 58.200 -0.158 0.000 1.055 106 S CB 1.171 64.247 63.200 -0.206 0.000 0.868 106 S HN 1.024 nan 8.310 nan 0.000 0.506 107 G N 1.760 110.619 108.800 0.098 0.000 2.184 107 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.264 107 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.264 107 G C 0.077 175.091 174.900 0.190 0.000 0.975 107 G CA 0.140 45.307 45.100 0.112 0.000 0.642 107 G HN 0.773 nan 8.290 nan 0.000 0.536 108 F N 1.304 121.348 119.950 0.158 0.000 2.623 108 F HA 0.371 4.897 4.527 -0.001 0.000 0.386 108 F C 0.686 176.539 175.800 0.089 0.000 1.068 108 F CA 0.249 58.365 58.000 0.194 0.000 1.265 108 F CB 0.278 39.399 39.000 0.201 0.000 1.026 108 F HN 0.134 nan 8.300 nan 0.000 0.568 109 I N 6.595 126.832 120.570 -0.554 0.000 2.355 109 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 109 I C 0.738 176.475 176.117 -0.633 0.000 0.999 109 I CA -0.693 60.383 61.300 -0.374 0.000 1.163 109 I CB 1.099 38.960 38.000 -0.232 0.000 1.316 109 I HN 0.780 nan 8.210 nan 0.000 0.454 110 G N 3.966 112.667 108.800 -0.166 0.000 2.491 110 G HA2 0.515 4.474 3.960 -0.001 0.000 0.242 110 G HA3 0.515 4.474 3.960 -0.001 0.000 0.242 110 G C -0.030 174.863 174.900 -0.013 0.000 1.266 110 G CA -0.118 45.001 45.100 0.033 0.000 0.844 110 G HN 0.790 nan 8.290 nan 0.000 0.571 111 G N -0.572 108.250 108.800 0.036 0.000 2.660 111 G HA2 0.618 4.577 3.960 -0.001 0.000 0.294 111 G HA3 0.618 4.577 3.960 -0.001 0.000 0.294 111 G C -1.496 173.456 174.900 0.087 0.000 1.369 111 G CA -0.644 44.538 45.100 0.136 0.000 0.912 111 G HN 0.904 nan 8.290 nan 0.000 0.479 112 H N 1.636 120.626 119.070 -0.133 0.000 3.221 112 H HA 0.313 4.868 4.556 -0.001 0.000 0.324 112 H C -2.777 172.312 175.328 -0.399 0.000 1.212 112 H CA -1.453 54.474 56.048 -0.202 0.000 1.624 112 H CB 2.796 32.514 29.762 -0.073 0.000 1.899 112 H HN 0.423 nan 8.280 nan 0.000 0.538 116 G N 0.160 108.900 108.800 -0.099 0.000 3.305 116 G HA2 0.564 4.524 3.960 -0.001 0.000 0.649 116 G HA3 0.564 4.524 3.960 -0.001 0.000 0.649 116 G C -0.261 174.606 174.900 -0.055 0.000 1.255 116 G CA 0.479 45.530 45.100 -0.082 0.000 1.137 116 G HN 2.320 nan 8.290 nan 0.000 0.535 117 T N -0.046 114.465 114.554 -0.071 0.000 2.726 117 T HA 0.623 4.972 4.350 -0.001 0.000 0.294 117 T C 1.813 176.496 174.700 -0.030 0.000 1.013 117 T CA 0.590 62.660 62.100 -0.049 0.000 0.996 117 T CB 1.537 70.370 68.868 -0.057 0.000 1.016 117 T HN 2.039 nan 8.240 nan 0.000 0.529 118 A N 0.005 122.811 122.820 -0.022 0.000 2.247 118 A HA 0.491 4.810 4.320 -0.001 0.000 0.205 118 A C 1.134 178.709 177.584 -0.015 0.000 1.261 118 A CA 0.233 52.262 52.037 -0.015 0.000 0.853 118 A CB -1.575 17.418 19.000 -0.012 0.000 0.793 118 A HN 1.195 nan 8.150 nan 0.000 0.487 119 A N -0.728 122.080 122.820 -0.021 0.000 2.281 119 A HA 0.708 5.027 4.320 -0.001 0.000 0.329 119 A C -0.058 177.517 177.584 -0.015 0.000 1.122 119 A CA -0.580 51.445 52.037 -0.019 0.000 0.850 119 A CB 0.875 19.860 19.000 -0.025 0.000 1.207 119 A HN 0.338 nan 8.150 nan 0.000 0.495 120 Q N 0.189 119.982 119.800 -0.012 0.000 2.345 120 Q HA 0.525 4.864 4.340 -0.001 0.000 0.275 120 Q C -0.393 175.603 176.000 -0.006 0.000 1.063 120 Q CA 0.356 56.155 55.803 -0.007 0.000 0.819 120 Q CB 1.934 30.668 28.738 -0.005 0.000 1.356 120 Q HN 2.472 nan 8.270 nan 0.000 0.418 121 G N 2.614 111.413 108.800 -0.003 0.000 2.707 121 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 121 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 121 G C 0.375 175.274 174.900 -0.003 0.000 1.315 121 G CA -0.197 44.902 45.100 -0.002 0.000 0.832 121 G HN 0.773 nan 8.290 nan 0.000 0.573 122 I N -0.248 120.321 120.570 -0.001 0.000 2.264 122 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 122 I C 2.131 178.244 176.117 -0.007 0.000 1.111 122 I CA 2.362 63.660 61.300 -0.003 0.000 1.382 122 I CB -0.052 37.946 38.000 -0.003 0.000 1.060 122 I HN 0.575 nan 8.210 nan 0.000 0.418 123 D N 0.638 121.033 120.400 -0.008 0.000 2.218 123 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 123 D C 1.813 178.105 176.300 -0.013 0.000 0.976 123 D CA 1.342 55.337 54.000 -0.010 0.000 0.853 123 D CB -0.254 40.541 40.800 -0.008 0.000 0.939 123 D HN 0.517 nan 8.370 nan 0.000 0.481 124 G N -0.523 108.268 108.800 -0.015 0.000 3.284 124 G HA2 0.350 4.309 3.960 -0.001 0.000 0.236 124 G HA3 0.350 4.309 3.960 -0.001 0.000 0.236 124 G C 0.423 175.306 174.900 -0.029 0.000 1.158 124 G CA 0.189 45.277 45.100 -0.021 0.000 0.774 124 G HN 0.310 nan 8.290 nan 0.000 0.545 125 A N 0.309 123.115 122.820 -0.023 0.000 2.477 125 A HA 0.556 4.876 4.320 -0.001 0.000 0.246 125 A C 0.114 177.674 177.584 -0.039 0.000 1.078 125 A CA 0.117 52.138 52.037 -0.026 0.000 0.770 125 A CB 0.610 19.604 19.000 -0.011 0.000 1.011 125 A HN 0.182 nan 8.150 nan 0.000 0.494 126 E N 1.159 121.321 120.200 -0.063 0.000 2.293 126 E HA 0.390 4.739 4.350 -0.001 0.000 0.270 126 E C -1.248 175.305 176.600 -0.078 0.000 0.879 126 E CA -0.594 55.761 56.400 -0.076 0.000 0.756 126 E CB 1.723 31.358 29.700 -0.107 0.000 1.208 126 E HN 0.663 nan 8.360 nan 0.000 0.428 127 E N 1.721 121.889 120.200 -0.052 0.000 2.249 127 E HA 0.287 4.636 4.350 -0.001 0.000 0.280 127 E C -0.534 176.041 176.600 -0.042 0.000 1.016 127 E CA -0.067 56.314 56.400 -0.031 0.000 0.830 127 E CB 0.445 30.137 29.700 -0.013 0.000 1.081 127 E HN 0.392 nan 8.360 nan 0.000 0.395 128 N N 1.882 120.572 118.700 -0.017 0.000 2.754 128 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 128 N C 0.364 175.820 175.510 -0.089 0.000 1.093 128 N CA 0.333 53.376 53.050 -0.012 0.000 0.699 128 N CB -1.236 37.248 38.487 -0.005 0.000 1.016 128 N HN 0.433 nan 8.380 nan 0.000 0.552 129 L N -1.172 119.909 121.223 -0.238 0.000 2.201 129 L HA 0.093 4.433 4.340 -0.001 0.000 0.212 129 L C 1.325 177.897 176.870 -0.497 0.000 1.105 129 L CA 1.738 56.289 54.840 -0.482 0.000 0.775 129 L CB -0.095 41.459 42.059 -0.843 0.000 0.913 129 L HN 0.239 nan 8.230 nan 0.000 0.440 130 F N -1.972 117.991 119.950 0.023 0.000 2.695 130 F HA 0.282 4.809 4.527 -0.001 0.000 0.303 130 F C 0.823 176.652 175.800 0.050 0.000 1.091 130 F CA -0.470 57.559 58.000 0.048 0.000 1.300 130 F CB -0.399 38.654 39.000 0.088 0.000 1.071 130 F HN -0.215 nan 8.300 nan 0.000 0.578 131 V N 2.828 122.826 119.914 0.140 0.000 2.529 131 V HA 0.086 4.206 4.120 -0.001 0.000 0.292 131 V C 0.709 176.850 176.094 0.078 0.000 1.028 131 V CA -0.093 62.264 62.300 0.095 0.000 1.074 131 V CB -0.065 31.789 31.823 0.051 0.000 0.958 131 V HN 0.676 nan 8.190 nan 0.000 0.481 132 N N 2.477 121.225 118.700 0.081 0.000 2.778 132 N HA -0.193 4.547 4.740 -0.001 0.000 0.249 132 N C 0.235 175.803 175.510 0.096 0.000 1.069 132 N CA 1.327 54.420 53.050 0.073 0.000 0.831 132 N CB -1.541 36.976 38.487 0.049 0.000 1.142 132 N HN 1.255 nan 8.380 nan 0.000 0.573 133 A N 0.778 123.677 122.820 0.133 0.000 2.366 133 A HA 0.534 4.853 4.320 -0.001 0.000 0.272 133 A C -2.088 175.609 177.584 0.189 0.000 1.135 133 A CA -1.003 51.125 52.037 0.153 0.000 0.804 133 A CB 0.446 19.573 19.000 0.211 0.000 1.064 133 A HN -0.086 nan 8.150 nan 0.000 0.499 134 P HA 0.138 nan 4.420 nan 0.000 0.268 134 P C -1.152 176.281 177.300 0.222 0.000 1.204 134 P CA 0.616 63.888 63.100 0.286 0.000 0.768 134 P CB 0.094 31.940 31.700 0.243 0.000 0.842 135 Y N 3.046 123.433 120.300 0.146 0.000 2.402 135 Y HA 0.340 4.889 4.550 -0.001 0.000 0.325 135 Y C -0.673 175.295 175.900 0.115 0.000 1.009 135 Y CA -1.046 57.099 58.100 0.075 0.000 1.278 135 Y CB 1.096 39.569 38.460 0.021 0.000 1.105 135 Y HN 0.023 nan 8.280 nan 0.000 0.476 136 V N 7.022 127.118 119.914 0.302 0.000 2.530 136 V HA 0.213 4.333 4.120 -0.001 0.000 0.282 136 V C -0.018 176.259 176.094 0.306 0.000 1.048 136 V CA -0.202 62.287 62.300 0.315 0.000 0.997 136 V CB 1.055 33.069 31.823 0.317 0.000 0.987 136 V HN 0.605 nan 8.190 nan 0.000 0.477 137 L N 4.694 126.055 121.223 0.231 0.000 2.346 137 L HA 0.638 4.978 4.340 -0.001 0.000 0.276 137 L C 0.084 177.018 176.870 0.106 0.000 1.006 137 L CA -0.438 54.489 54.840 0.145 0.000 0.817 137 L CB 2.277 44.383 42.059 0.079 0.000 1.272 137 L HN 0.760 nan 8.230 nan 0.000 0.421 138 T N -0.019 114.579 114.554 0.072 0.000 2.977 138 T HA 0.471 4.820 4.350 -0.001 0.000 0.346 138 T C -2.648 172.092 174.700 0.067 0.000 1.140 138 T CA -2.184 59.962 62.100 0.077 0.000 1.040 138 T CB 1.032 69.945 68.868 0.074 0.000 1.046 138 T HN 0.131 nan 8.240 nan 0.000 0.494 139 P HA 0.218 nan 4.420 nan 0.000 0.269 139 P C 0.589 177.926 177.300 0.061 0.000 1.209 139 P CA 0.001 63.129 63.100 0.046 0.000 0.776 139 P CB 0.537 32.258 31.700 0.035 0.000 0.876 140 T N -2.146 112.451 114.554 0.073 0.000 2.910 140 T HA 0.226 4.575 4.350 -0.001 0.000 0.279 140 T C 1.340 176.015 174.700 -0.042 0.000 0.989 140 T CA -0.631 61.494 62.100 0.041 0.000 0.968 140 T CB 0.621 69.550 68.868 0.102 0.000 1.135 140 T HN 0.491 nan 8.240 nan 0.000 0.562 141 E N -0.069 120.026 120.200 -0.174 0.000 2.187 141 E HA -0.253 4.096 4.350 -0.001 0.000 0.199 141 E C 0.269 176.675 176.600 -0.323 0.000 1.004 141 E CA 1.591 57.782 56.400 -0.347 0.000 0.813 141 E CB -0.557 28.764 29.700 -0.633 0.000 0.736 141 E HN 0.736 nan 8.360 nan 0.000 0.468 142 Y N 1.020 121.328 120.300 0.013 0.000 2.696 142 Y HA 0.293 4.842 4.550 -0.001 0.000 0.260 142 Y C 0.096 175.991 175.900 -0.009 0.000 1.165 142 Y CA -0.942 57.152 58.100 -0.009 0.000 1.189 142 Y CB 0.159 38.597 38.460 -0.036 0.000 1.180 142 Y HN -0.186 nan 8.280 nan 0.000 0.538 143 T N 2.241 116.862 114.554 0.111 0.000 2.831 143 T HA -0.097 4.252 4.350 -0.001 0.000 0.291 143 T C 0.095 174.830 174.700 0.058 0.000 0.981 143 T CA 0.338 62.481 62.100 0.073 0.000 1.174 143 T CB 0.085 68.981 68.868 0.046 0.000 0.929 143 T HN 0.187 nan 8.240 nan 0.000 0.532 144 D N 4.685 125.108 120.400 0.039 0.000 2.343 144 D HA 0.119 4.758 4.640 -0.001 0.000 0.255 144 D C -1.396 174.911 176.300 0.012 0.000 1.187 144 D CA -2.289 51.723 54.000 0.021 0.000 0.875 144 D CB 1.490 42.294 40.800 0.008 0.000 1.136 144 D HN 0.150 nan 8.370 nan 0.000 0.469 145 P HA -0.186 nan 4.420 nan 0.000 0.215 145 P C 0.925 178.223 177.300 -0.002 0.000 1.163 145 P CA 1.435 64.538 63.100 0.006 0.000 0.894 145 P CB 0.249 31.954 31.700 0.007 0.000 0.791 146 E N -0.567 119.632 120.200 -0.002 0.000 2.160 146 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 146 E C 2.185 178.779 176.600 -0.010 0.000 0.991 146 E CA 0.991 57.388 56.400 -0.005 0.000 0.810 146 E CB -0.384 29.314 29.700 -0.003 0.000 0.742 146 E HN 0.469 nan 8.360 nan 0.000 0.466 147 Q N 0.224 120.019 119.800 -0.009 0.000 2.123 147 Q HA -0.132 4.207 4.340 -0.001 0.000 0.199 147 Q C 2.290 178.270 176.000 -0.034 0.000 0.966 147 Q CA 0.633 56.426 55.803 -0.016 0.000 0.845 147 Q CB -0.048 28.688 28.738 -0.003 0.000 0.907 147 Q HN 0.177 nan 8.270 nan 0.000 0.439 148 L N 0.815 122.022 121.223 -0.028 0.000 1.994 148 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 148 L C 1.038 177.882 176.870 -0.043 0.000 1.071 148 L CA 1.374 56.191 54.840 -0.038 0.000 0.745 148 L CB -0.805 41.242 42.059 -0.021 0.000 0.892 148 L HN 0.073 nan 8.230 nan 0.000 0.431 152 R N 0.296 120.738 120.500 -0.098 0.000 2.096 152 R HA -0.141 4.199 4.340 -0.001 0.000 0.240 152 R C 2.079 178.332 176.300 -0.078 0.000 1.139 152 R CA 1.977 58.016 56.100 -0.102 0.000 0.952 152 R CB -0.623 29.631 30.300 -0.076 0.000 0.854 152 R HN 0.670 nan 8.270 nan 0.000 0.436 153 S N 0.308 115.980 115.700 -0.046 0.000 2.400 153 S HA -0.095 4.374 4.470 -0.001 0.000 0.232 153 S C 2.071 176.674 174.600 0.004 0.000 1.025 153 S CA 1.370 59.559 58.200 -0.018 0.000 0.993 153 S CB -0.300 62.898 63.200 -0.003 0.000 0.808 153 S HN 0.095 nan 8.310 nan 0.000 0.478 154 V N 1.257 121.168 119.914 -0.005 0.000 2.535 154 V HA 0.091 4.210 4.120 -0.001 0.000 0.246 154 V C 2.471 178.563 176.094 -0.003 0.000 1.045 154 V CA 1.344 63.661 62.300 0.028 0.000 1.058 154 V CB -0.584 31.222 31.823 -0.028 0.000 0.689 154 V HN 0.442 nan 8.190 nan 0.000 0.461 155 L N -0.579 120.591 121.223 -0.088 0.000 2.127 155 L HA -0.039 4.300 4.340 -0.001 0.000 0.203 155 L C 2.553 179.350 176.870 -0.121 0.000 1.080 155 L CA 1.169 55.902 54.840 -0.178 0.000 0.768 155 L CB -0.520 41.289 42.059 -0.417 0.000 0.924 155 L HN 0.316 nan 8.230 nan 0.000 0.444 156 E N 0.310 120.452 120.200 -0.097 0.000 2.118 156 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 156 E C -0.639 175.947 176.600 -0.023 0.000 0.992 156 E CA 1.147 57.510 56.400 -0.061 0.000 0.804 156 E CB -0.949 28.715 29.700 -0.060 0.000 0.741 156 E HN 0.467 nan 8.360 nan 0.000 0.458 157 P HA -0.119 nan 4.420 nan 0.000 0.223 157 P C 0.821 178.133 177.300 0.021 0.000 1.144 157 P CA 0.854 63.959 63.100 0.009 0.000 0.783 157 P CB 0.039 31.752 31.700 0.022 0.000 0.771 158 L N -1.979 119.258 121.223 0.024 0.000 2.599 158 L HA 0.243 4.583 4.340 -0.001 0.000 0.230 158 L C 1.704 178.620 176.870 0.077 0.000 1.141 158 L CA 1.167 56.043 54.840 0.059 0.000 0.877 158 L CB -1.228 40.872 42.059 0.069 0.000 1.009 158 L HN 0.099 nan 8.230 nan 0.000 0.447 159 G N -0.571 108.256 108.800 0.045 0.000 2.159 159 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 159 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 159 G C 0.483 175.420 174.900 0.062 0.000 0.977 159 G CA 0.225 45.353 45.100 0.046 0.000 0.652 159 G HN 0.361 nan 8.290 nan 0.000 0.531 160 V N -2.242 117.715 119.914 0.071 0.000 2.963 160 V HA 0.561 4.680 4.120 -0.001 0.000 0.306 160 V C 0.518 176.630 176.094 0.030 0.000 1.077 160 V CA -0.312 62.049 62.300 0.102 0.000 1.124 160 V CB 1.063 32.962 31.823 0.126 0.000 0.987 160 V HN 0.268 nan 8.190 nan 0.000 0.487 161 K N 4.617 125.042 120.400 0.042 0.000 2.299 161 K HA 0.491 4.811 4.320 -0.001 0.000 0.268 161 K C -0.795 175.683 176.600 -0.203 0.000 1.075 161 K CA -0.596 55.630 56.287 -0.103 0.000 0.936 161 K CB 1.133 33.600 32.500 -0.054 0.000 1.228 161 K HN 0.557 nan 8.250 nan 0.000 0.454 162 I N 3.808 124.229 120.570 -0.248 0.000 2.471 162 I HA 0.061 4.231 4.170 -0.001 0.000 0.286 162 I C -0.177 175.714 176.117 -0.377 0.000 1.079 162 I CA -0.038 61.157 61.300 -0.176 0.000 1.398 162 I CB -0.245 37.678 38.000 -0.129 0.000 1.403 162 I HN 0.426 nan 8.210 nan 0.000 0.530 163 Y N 6.098 126.450 120.300 0.086 0.000 2.350 163 Y HA 0.482 5.031 4.550 -0.001 0.000 0.338 163 Y C 0.054 176.005 175.900 0.085 0.000 0.961 163 Y CA -0.700 57.445 58.100 0.074 0.000 1.100 163 Y CB 1.633 40.138 38.460 0.075 0.000 1.179 163 Y HN 0.291 nan 8.280 nan 0.000 0.454 164 L N 4.709 126.049 121.223 0.194 0.000 2.307 164 L HA 0.761 5.100 4.340 -0.001 0.000 0.282 164 L C -0.206 176.753 176.870 0.149 0.000 1.051 164 L CA -0.640 54.285 54.840 0.140 0.000 0.804 164 L CB 0.902 43.011 42.059 0.083 0.000 1.197 164 L HN 0.900 nan 8.230 nan 0.000 0.431 165 C N -0.682 118.701 119.300 0.138 0.000 3.295 165 C HA 0.605 5.064 4.460 -0.001 0.000 0.341 165 C C 0.290 175.351 174.990 0.117 0.000 1.418 165 C CA -0.846 58.249 59.018 0.129 0.000 1.240 165 C CB 1.234 29.067 27.740 0.154 0.000 1.562 165 C HN 0.874 nan 8.230 nan 0.000 0.457 166 T N -1.550 113.068 114.554 0.106 0.000 2.868 166 T HA 0.477 4.826 4.350 -0.001 0.000 0.292 166 T C -1.719 173.056 174.700 0.124 0.000 1.028 166 T CA -0.512 61.645 62.100 0.095 0.000 1.059 166 T CB 0.613 69.526 68.868 0.075 0.000 0.991 166 T HN 0.615 nan 8.240 nan 0.000 0.531 167 P HA -0.078 nan 4.420 nan 0.000 0.216 167 P C 1.646 179.038 177.300 0.153 0.000 1.153 167 P CA 1.619 64.792 63.100 0.121 0.000 0.858 167 P CB -0.271 31.481 31.700 0.086 0.000 0.789 168 A N -0.429 122.458 122.820 0.110 0.000 1.930 168 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 168 A C 1.950 179.597 177.584 0.105 0.000 1.175 168 A CA 1.961 54.056 52.037 0.096 0.000 0.627 168 A CB -1.375 17.665 19.000 0.065 0.000 0.815 168 A HN 0.081 nan 8.150 nan 0.000 0.443 169 D N -1.239 119.230 120.400 0.115 0.000 2.117 169 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 169 D C 1.825 178.197 176.300 0.120 0.000 0.987 169 D CA 1.428 55.496 54.000 0.113 0.000 0.829 169 D CB -0.536 40.329 40.800 0.108 0.000 0.961 169 D HN 0.657 nan 8.370 nan 0.000 0.460 170 H N 1.148 120.265 119.070 0.078 0.000 2.290 170 H HA -0.135 4.421 4.556 -0.001 0.000 0.298 170 H C 1.003 176.372 175.328 0.068 0.000 1.087 170 H CA 1.761 57.860 56.048 0.085 0.000 1.291 170 H CB 0.139 29.966 29.762 0.109 0.000 1.369 170 H HN 0.020 nan 8.280 nan 0.000 0.492 171 D N 0.073 120.568 120.400 0.158 0.000 2.178 171 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 171 D C 2.363 178.633 176.300 -0.050 0.000 0.974 171 D CA 0.881 54.931 54.000 0.083 0.000 0.841 171 D CB -0.286 40.609 40.800 0.159 0.000 0.953 171 D HN 0.389 nan 8.370 nan 0.000 0.478 172 Q N 0.688 120.468 119.800 -0.033 0.000 2.123 172 Q HA 0.021 4.360 4.340 -0.001 0.000 0.199 172 Q C 1.905 177.862 176.000 -0.072 0.000 0.966 172 Q CA 1.616 57.361 55.803 -0.098 0.000 0.845 172 Q CB -0.347 28.384 28.738 -0.010 0.000 0.907 172 Q HN 0.165 nan 8.270 nan 0.000 0.439 173 A N -0.066 122.764 122.820 0.018 0.000 1.865 173 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 173 A C 2.169 179.726 177.584 -0.046 0.000 1.191 173 A CA 2.196 54.277 52.037 0.073 0.000 0.623 173 A CB -1.265 17.725 19.000 -0.017 0.000 0.826 173 A HN 0.499 nan 8.150 nan 0.000 0.444 174 V N -2.504 117.259 119.914 -0.252 0.000 2.626 174 V HA 0.030 4.149 4.120 -0.001 0.000 0.252 174 V C 2.469 178.274 176.094 -0.482 0.000 1.067 174 V CA 1.597 63.687 62.300 -0.351 0.000 1.081 174 V CB -1.475 30.096 31.823 -0.419 0.000 0.686 174 V HN 0.529 nan 8.190 nan 0.000 0.468 175 A N 0.080 122.678 122.820 -0.370 0.000 1.877 175 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 175 A C 1.897 179.367 177.584 -0.190 0.000 1.186 175 A CA 1.926 53.785 52.037 -0.297 0.000 0.620 175 A CB -1.098 17.724 19.000 -0.297 0.000 0.822 175 A HN 0.725 nan 8.150 nan 0.000 0.443 176 W N 0.082 121.331 121.300 -0.086 0.000 2.335 176 W HA -0.143 4.517 4.660 -0.001 0.000 0.311 176 W C 1.849 178.318 176.519 -0.083 0.000 1.213 176 W CA 1.184 58.496 57.345 -0.054 0.000 1.274 176 W CB -0.171 29.279 29.460 -0.016 0.000 1.148 176 W HN 0.514 nan 8.180 nan 0.000 0.498 177 I N -3.935 116.722 120.570 0.145 0.000 3.956 177 I HA 0.271 4.440 4.170 -0.001 0.000 0.333 177 I C 1.489 177.601 176.117 -0.009 0.000 1.302 177 I CA 0.634 61.969 61.300 0.059 0.000 1.122 177 I CB 0.036 38.092 38.000 0.093 0.000 1.013 177 I HN -0.145 nan 8.210 nan 0.000 0.405 178 S N -0.407 115.252 115.700 -0.069 0.000 3.313 178 S HA 0.182 4.651 4.470 -0.001 0.000 0.247 178 S C 1.705 176.332 174.600 0.046 0.000 1.058 178 S CA 0.308 58.479 58.200 -0.048 0.000 0.794 178 S CB -0.458 62.677 63.200 -0.108 0.000 0.842 178 S HN 0.552 nan 8.310 nan 0.000 0.526 179 H N 0.732 119.786 119.070 -0.026 0.000 2.343 179 H HA 0.109 4.664 4.556 -0.001 0.000 0.303 179 H C 2.140 177.426 175.328 -0.070 0.000 1.068 179 H CA 1.229 57.249 56.048 -0.047 0.000 1.359 179 H CB -0.076 29.653 29.762 -0.055 0.000 1.402 179 H HN 0.245 nan 8.280 nan 0.000 0.515 180 L N 1.795 123.036 121.223 0.030 0.000 1.990 180 L HA -0.098 4.242 4.340 -0.001 0.000 0.213 180 L C -0.961 175.857 176.870 -0.086 0.000 1.072 180 L CA 1.780 56.592 54.840 -0.048 0.000 0.755 180 L CB -0.982 41.063 42.059 -0.023 0.000 0.889 180 L HN 0.073 nan 8.230 nan 0.000 0.432 181 P HA -0.189 nan 4.420 nan 0.000 0.216 181 P C 2.074 179.328 177.300 -0.075 0.000 1.154 181 P CA 1.820 64.876 63.100 -0.073 0.000 0.865 181 P CB -0.103 31.573 31.700 -0.041 0.000 0.789 182 V N -1.022 118.869 119.914 -0.038 0.000 2.282 182 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 182 V C 2.363 178.419 176.094 -0.064 0.000 1.057 182 V CA 1.929 64.206 62.300 -0.038 0.000 1.032 182 V CB -1.059 30.758 31.823 -0.009 0.000 0.645 182 V HN 0.107 nan 8.190 nan 0.000 0.447 183 M N -0.851 118.701 119.600 -0.080 0.000 2.156 183 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 183 M C 2.285 178.506 176.300 -0.132 0.000 1.067 183 M CA 1.362 56.606 55.300 -0.093 0.000 1.131 183 M CB -1.231 31.314 32.600 -0.091 0.000 1.368 183 M HN 0.263 nan 8.290 nan 0.000 0.416 184 V N -0.099 119.684 119.914 -0.219 0.000 2.332 184 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 184 V C 2.702 178.714 176.094 -0.136 0.000 1.055 184 V CA 2.185 64.315 62.300 -0.284 0.000 1.038 184 V CB -0.913 30.625 31.823 -0.475 0.000 0.651 184 V HN 0.507 nan 8.190 nan 0.000 0.450 185 S N -0.636 114.993 115.700 -0.118 0.000 2.368 185 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 185 S C 2.155 176.709 174.600 -0.077 0.000 1.029 185 S CA 1.422 59.561 58.200 -0.103 0.000 0.988 185 S CB -0.308 62.828 63.200 -0.107 0.000 0.838 185 S HN 0.610 nan 8.310 nan 0.000 0.462 186 A N 1.472 124.256 122.820 -0.060 0.000 1.883 186 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 186 A C 2.444 180.023 177.584 -0.009 0.000 1.186 186 A CA 1.970 53.988 52.037 -0.031 0.000 0.624 186 A CB -1.401 17.581 19.000 -0.030 0.000 0.822 186 A HN 0.744 nan 8.150 nan 0.000 0.444 187 A N -0.625 122.187 122.820 -0.014 0.000 1.972 187 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 187 A C 2.123 179.731 177.584 0.039 0.000 1.169 187 A CA 1.723 53.768 52.037 0.014 0.000 0.635 187 A CB -0.578 18.431 19.000 0.014 0.000 0.810 187 A HN 0.763 nan 8.150 nan 0.000 0.446 188 L N 0.045 121.286 121.223 0.031 0.000 2.017 188 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 188 L C 2.202 179.151 176.870 0.132 0.000 1.073 188 L CA 1.888 56.770 54.840 0.070 0.000 0.745 188 L CB -0.482 41.587 42.059 0.017 0.000 0.894 188 L HN 0.423 nan 8.230 nan 0.000 0.432 189 I N -0.646 119.986 120.570 0.104 0.000 2.208 189 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 189 I C 2.568 178.760 176.117 0.125 0.000 1.097 189 I CA 1.518 62.924 61.300 0.176 0.000 1.363 189 I CB -0.471 37.601 38.000 0.119 0.000 1.051 189 I HN 0.418 nan 8.210 nan 0.000 0.413 190 Q N 0.540 120.386 119.800 0.077 0.000 2.124 190 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 190 Q C 2.491 178.526 176.000 0.058 0.000 0.977 190 Q CA 1.698 57.534 55.803 0.056 0.000 0.850 190 Q CB -0.281 28.480 28.738 0.039 0.000 0.901 190 Q HN 0.609 nan 8.270 nan 0.000 0.429 191 A N 0.351 123.213 122.820 0.069 0.000 1.873 191 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 191 A C 2.350 179.971 177.584 0.061 0.000 1.186 191 A CA 1.233 53.308 52.037 0.064 0.000 0.616 191 A CB -0.960 18.084 19.000 0.073 0.000 0.823 191 A HN 0.478 nan 8.150 nan 0.000 0.442 192 C N -0.937 118.415 119.300 0.086 0.000 2.413 192 C HA 0.015 4.475 4.460 -0.001 0.000 0.276 192 C C 3.271 178.272 174.990 0.018 0.000 1.236 192 C CA 0.959 60.008 59.018 0.052 0.000 1.735 192 C CB -1.318 26.467 27.740 0.074 0.000 2.031 192 C HN 0.691 nan 8.230 nan 0.000 0.474 193 A N 0.200 123.042 122.820 0.036 0.000 2.119 193 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 193 A C 2.210 179.802 177.584 0.015 0.000 1.153 193 A CA 1.617 53.666 52.037 0.020 0.000 0.692 193 A CB -0.763 18.257 19.000 0.034 0.000 0.799 193 A HN 0.601 nan 8.150 nan 0.000 0.458 194 G N -0.518 108.294 108.800 0.021 0.000 2.920 194 G HA2 0.145 4.105 3.960 -0.001 0.000 0.208 194 G HA3 0.145 4.105 3.960 -0.001 0.000 0.208 194 G C 0.470 175.377 174.900 0.012 0.000 1.159 194 G CA 0.369 45.479 45.100 0.018 0.000 0.784 194 G HN 0.511 nan 8.290 nan 0.000 0.535 195 E N 0.939 121.143 120.200 0.007 0.000 2.415 195 E HA 0.123 4.472 4.350 -0.001 0.000 0.260 195 E C 1.260 177.859 176.600 -0.001 0.000 1.016 195 E CA 0.059 56.460 56.400 0.002 0.000 0.924 195 E CB 0.588 30.284 29.700 -0.006 0.000 0.961 195 E HN -0.039 nan 8.360 nan 0.000 0.459 196 K N 3.079 123.480 120.400 0.001 0.000 2.352 196 K HA 0.026 4.345 4.320 -0.001 0.000 0.194 196 K C -0.153 176.446 176.600 -0.002 0.000 1.038 196 K CA 0.094 56.381 56.287 0.001 0.000 1.023 196 K CB 0.251 32.753 32.500 0.003 0.000 0.840 196 K HN 0.560 nan 8.250 nan 0.000 0.519 197 D N 0.744 121.142 120.400 -0.003 0.000 2.338 197 D HA 0.046 4.686 4.640 -0.001 0.000 0.255 197 D C 0.975 177.270 176.300 -0.009 0.000 1.237 197 D CA 0.081 54.078 54.000 -0.005 0.000 0.883 197 D CB 1.294 42.092 40.800 -0.004 0.000 1.087 197 D HN 0.172 nan 8.370 nan 0.000 0.485 198 G N 3.922 112.717 108.800 -0.008 0.000 2.432 198 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 198 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 198 G C 1.135 176.027 174.900 -0.014 0.000 1.135 198 G CA 0.322 45.415 45.100 -0.011 0.000 0.767 198 G HN 0.529 nan 8.290 nan 0.000 0.550 199 D N 0.811 121.204 120.400 -0.012 0.000 2.097 199 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 199 D C 2.543 178.831 176.300 -0.019 0.000 0.989 199 D CA 0.695 54.686 54.000 -0.014 0.000 0.827 199 D CB -0.076 40.717 40.800 -0.011 0.000 0.966 199 D HN 0.373 nan 8.370 nan 0.000 0.456 200 I N 0.523 121.082 120.570 -0.017 0.000 2.252 200 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 200 I C 2.456 178.554 176.117 -0.032 0.000 1.102 200 I CA 0.330 61.617 61.300 -0.022 0.000 1.385 200 I CB -0.092 37.899 38.000 -0.015 0.000 1.064 200 I HN -0.040 nan 8.210 nan 0.000 0.414 201 L N 1.296 122.501 121.223 -0.030 0.000 2.017 201 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 201 L C 2.460 179.300 176.870 -0.051 0.000 1.073 201 L CA 1.976 56.792 54.840 -0.040 0.000 0.745 201 L CB -0.559 41.483 42.059 -0.029 0.000 0.894 201 L HN 0.029 nan 8.230 nan 0.000 0.432 202 K N -0.590 119.786 120.400 -0.039 0.000 2.057 202 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 202 K C 2.019 178.591 176.600 -0.047 0.000 1.049 202 K CA 1.889 58.153 56.287 -0.040 0.000 0.931 202 K CB -0.783 31.700 32.500 -0.028 0.000 0.714 202 K HN 0.294 nan 8.250 nan 0.000 0.440 203 L N 0.467 121.664 121.223 -0.043 0.000 2.017 203 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 203 L C 2.129 178.961 176.870 -0.064 0.000 1.073 203 L CA 2.251 57.065 54.840 -0.044 0.000 0.745 203 L CB -1.134 40.905 42.059 -0.033 0.000 0.894 203 L HN 0.256 nan 8.230 nan 0.000 0.432 204 A N -1.235 121.537 122.820 -0.080 0.000 1.908 204 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 204 A C 2.193 179.670 177.584 -0.178 0.000 1.181 204 A CA 1.928 53.891 52.037 -0.123 0.000 0.627 204 A CB -0.610 18.313 19.000 -0.127 0.000 0.818 204 A HN 0.660 nan 8.150 nan 0.000 0.445 205 Q N -0.578 119.129 119.800 -0.155 0.000 2.124 205 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 205 Q C 1.788 177.720 176.000 -0.113 0.000 0.977 205 Q CA 1.761 57.469 55.803 -0.158 0.000 0.850 205 Q CB -0.248 28.428 28.738 -0.103 0.000 0.901 205 Q HN 0.825 nan 8.270 nan 0.000 0.429 206 N N -0.399 118.253 118.700 -0.080 0.000 2.354 206 N HA -0.005 4.735 4.740 -0.001 0.000 0.179 206 N C 1.348 176.829 175.510 -0.049 0.000 1.021 206 N CA 0.374 53.393 53.050 -0.053 0.000 0.887 206 N CB 0.245 38.709 38.487 -0.038 0.000 0.974 206 N HN 0.139 nan 8.380 nan 0.000 0.437 207 L N 0.513 121.699 121.223 -0.062 0.000 2.416 207 L HA 0.246 4.585 4.340 -0.001 0.000 0.216 207 L C 0.697 177.542 176.870 -0.042 0.000 1.098 207 L CA -0.472 54.341 54.840 -0.045 0.000 0.840 207 L CB -0.218 41.815 42.059 -0.043 0.000 0.981 207 L HN 0.042 nan 8.230 nan 0.000 0.462 208 A N 0.909 123.676 122.820 -0.089 0.000 2.580 208 A HA 0.225 4.544 4.320 -0.001 0.000 0.244 208 A C 0.722 178.328 177.584 0.037 0.000 1.045 208 A CA 0.718 52.714 52.037 -0.069 0.000 0.761 208 A CB -0.044 18.809 19.000 -0.245 0.000 0.962 208 A HN 0.441 nan 8.150 nan 0.000 0.512 209 S N 0.927 116.683 115.700 0.093 0.000 3.137 209 S HA 0.540 5.010 4.470 -0.001 0.000 0.292 209 S C 1.475 176.142 174.600 0.111 0.000 1.041 209 S CA 0.252 58.501 58.200 0.083 0.000 0.956 209 S CB 0.275 63.506 63.200 0.051 0.000 1.360 209 S HN 1.595 nan 8.310 nan 0.000 0.690 210 S N 0.489 116.232 115.700 0.070 0.000 2.383 210 S HA -0.005 4.465 4.470 -0.001 0.000 0.229 210 S C 2.025 176.657 174.600 0.054 0.000 1.030 210 S CA 1.418 59.650 58.200 0.054 0.000 1.002 210 S CB -1.788 61.430 63.200 0.031 0.000 0.829 210 S HN 1.150 nan 8.310 nan 0.000 0.467 211 G N 0.824 109.665 108.800 0.068 0.000 2.459 211 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 211 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 211 G C 1.212 176.157 174.900 0.075 0.000 1.183 211 G CA 0.883 46.020 45.100 0.061 0.000 0.776 211 G HN 0.539 nan 8.290 nan 0.000 0.552 212 F N 1.540 121.493 119.950 0.005 0.000 2.102 212 F HA 0.038 4.564 4.527 -0.001 0.000 0.298 212 F C 2.920 178.722 175.800 0.004 0.000 1.105 212 F CA 1.565 59.568 58.000 0.006 0.000 1.239 212 F CB -0.120 38.883 39.000 0.006 0.000 0.991 212 F HN -0.036 nan 8.300 nan 0.000 0.474 213 R N 0.213 120.749 120.500 0.061 0.000 2.083 213 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 213 R C 1.870 178.092 176.300 -0.130 0.000 1.137 213 R CA 1.767 57.851 56.100 -0.027 0.000 0.951 213 R CB -0.686 29.654 30.300 0.068 0.000 0.851 213 R HN 0.329 nan 8.270 nan 0.000 0.434 214 D N -0.483 119.866 120.400 -0.086 0.000 2.117 214 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 214 D C 1.779 178.002 176.300 -0.129 0.000 0.982 214 D CA 1.413 55.364 54.000 -0.082 0.000 0.828 214 D CB -0.248 40.526 40.800 -0.043 0.000 0.967 214 D HN 0.194 nan 8.370 nan 0.000 0.464 215 T N -0.166 114.284 114.554 -0.172 0.000 2.904 215 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 215 T C 1.958 176.504 174.700 -0.258 0.000 1.059 215 T CA 1.323 63.317 62.100 -0.178 0.000 1.137 215 T CB -0.084 68.702 68.868 -0.137 0.000 0.879 215 T HN 0.174 nan 8.240 nan 0.000 0.467 216 S N 0.845 116.281 115.700 -0.440 0.000 2.548 216 S HA 0.172 4.641 4.470 -0.001 0.000 0.215 216 S C 1.807 176.251 174.600 -0.260 0.000 0.976 216 S CA -0.282 57.634 58.200 -0.473 0.000 0.908 216 S CB -0.065 62.527 63.200 -1.013 0.000 0.781 216 S HN 0.362 nan 8.310 nan 0.000 0.519 217 R N 1.792 122.177 120.500 -0.192 0.000 2.070 217 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 217 R C 2.286 178.542 176.300 -0.074 0.000 1.138 217 R CA 2.144 58.179 56.100 -0.108 0.000 0.936 217 R CB -0.801 29.453 30.300 -0.077 0.000 0.839 217 R HN 0.452 nan 8.270 nan 0.000 0.429 218 V N -1.567 118.305 119.914 -0.069 0.000 2.594 218 V HA 0.002 4.121 4.120 -0.001 0.000 0.253 218 V C 2.088 178.155 176.094 -0.046 0.000 1.069 218 V CA 1.921 64.194 62.300 -0.045 0.000 1.082 218 V CB -1.321 30.482 31.823 -0.035 0.000 0.680 218 V HN 0.461 nan 8.190 nan 0.000 0.469 219 G N 0.412 109.172 108.800 -0.066 0.000 2.509 219 G HA2 0.132 4.091 3.960 -0.001 0.000 0.218 219 G HA3 0.132 4.091 3.960 -0.001 0.000 0.218 219 G C 1.191 176.068 174.900 -0.037 0.000 1.124 219 G CA 0.606 45.672 45.100 -0.057 0.000 0.776 219 G HN 0.866 nan 8.290 nan 0.000 0.547 220 G N -0.210 108.569 108.800 -0.036 0.000 3.774 220 G HA2 0.494 4.454 3.960 -0.001 0.000 0.287 220 G HA3 0.494 4.454 3.960 -0.001 0.000 0.287 220 G C 0.718 175.613 174.900 -0.009 0.000 1.030 220 G CA 0.415 45.508 45.100 -0.012 0.000 0.824 220 G HN 0.524 nan 8.290 nan 0.000 0.518 221 G N 0.099 108.891 108.800 -0.014 0.000 2.489 221 G HA2 0.144 4.103 3.960 -0.001 0.000 0.271 221 G HA3 0.144 4.103 3.960 -0.001 0.000 0.271 221 G C 0.163 175.060 174.900 -0.005 0.000 1.427 221 G CA -0.746 44.348 45.100 -0.009 0.000 1.057 221 G HN 0.264 nan 8.290 nan 0.000 0.532 222 N N 0.662 119.359 118.700 -0.004 0.000 2.414 222 N HA 0.023 4.762 4.740 -0.001 0.000 0.268 222 N C -1.431 174.076 175.510 -0.006 0.000 1.286 222 N CA -1.026 52.022 53.050 -0.004 0.000 0.896 222 N CB 1.368 39.853 38.487 -0.004 0.000 1.093 222 N HN -0.030 nan 8.380 nan 0.000 0.480 223 P HA -0.039 nan 4.420 nan 0.000 0.217 223 P C 0.535 177.831 177.300 -0.007 0.000 1.151 223 P CA 1.045 64.141 63.100 -0.006 0.000 0.828 223 P CB 0.361 32.059 31.700 -0.003 0.000 0.788 224 E N -0.414 119.784 120.200 -0.004 0.000 2.051 224 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 224 E C 2.029 178.626 176.600 -0.005 0.000 0.991 224 E CA 0.771 57.170 56.400 -0.002 0.000 0.799 224 E CB -1.105 28.596 29.700 0.001 0.000 0.748 224 E HN 0.072 nan 8.360 nan 0.000 0.449 225 L N 0.227 121.445 121.223 -0.009 0.000 2.012 225 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 225 L C 2.243 179.096 176.870 -0.028 0.000 1.073 225 L CA 2.188 57.018 54.840 -0.016 0.000 0.748 225 L CB -1.403 40.649 42.059 -0.011 0.000 0.891 225 L HN 0.326 nan 8.230 nan 0.000 0.431 226 G N -1.676 107.107 108.800 -0.027 0.000 2.408 226 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 226 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 226 G C 1.536 176.404 174.900 -0.053 0.000 1.150 226 G CA 1.075 46.150 45.100 -0.042 0.000 0.776 226 G HN 0.351 nan 8.290 nan 0.000 0.542 227 T N 1.017 115.552 114.554 -0.032 0.000 2.746 227 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 227 T C 2.258 176.948 174.700 -0.016 0.000 1.039 227 T CA 1.424 63.509 62.100 -0.026 0.000 1.142 227 T CB -0.205 68.655 68.868 -0.013 0.000 0.866 227 T HN 0.326 nan 8.240 nan 0.000 0.444 228 M N 0.715 120.318 119.600 0.006 0.000 2.086 228 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 228 M C 2.207 178.536 176.300 0.047 0.000 1.067 228 M CA 1.797 57.142 55.300 0.074 0.000 1.116 228 M CB -0.342 32.285 32.600 0.046 0.000 1.348 228 M HN 0.193 nan 8.290 nan 0.000 0.407 229 M N 0.259 119.795 119.600 -0.108 0.000 2.082 229 M HA -0.194 4.285 4.480 -0.001 0.000 0.258 229 M C 2.431 178.532 176.300 -0.331 0.000 1.069 229 M CA 2.003 57.090 55.300 -0.354 0.000 1.102 229 M CB -0.910 31.350 32.600 -0.567 0.000 1.336 229 M HN 0.559 nan 8.290 nan 0.000 0.404 230 A N 0.051 122.752 122.820 -0.199 0.000 1.902 230 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 230 A C 2.229 179.767 177.584 -0.076 0.000 1.181 230 A CA 2.290 54.252 52.037 -0.125 0.000 0.623 230 A CB -1.215 17.734 19.000 -0.085 0.000 0.818 230 A HN 0.494 nan 8.150 nan 0.000 0.443 231 T N -1.401 113.123 114.554 -0.049 0.000 2.684 231 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 231 T C 1.647 176.268 174.700 -0.130 0.000 1.036 231 T CA 1.897 63.944 62.100 -0.089 0.000 1.148 231 T CB -0.423 68.385 68.868 -0.099 0.000 0.863 231 T HN 0.572 nan 8.240 nan 0.000 0.436 232 Y N 0.535 120.787 120.300 -0.079 0.000 2.519 232 Y HA 0.221 4.770 4.550 -0.001 0.000 0.287 232 Y C 1.752 177.635 175.900 -0.030 0.000 1.128 232 Y CA 0.239 58.308 58.100 -0.050 0.000 1.282 232 Y CB 0.261 38.693 38.460 -0.047 0.000 1.027 232 Y HN 0.089 nan 8.280 nan 0.000 0.551 233 N N -0.312 118.434 118.700 0.078 0.000 2.497 233 N HA -0.001 4.739 4.740 -0.001 0.000 0.284 233 N C 1.241 176.765 175.510 0.023 0.000 1.459 233 N CA -0.009 53.091 53.050 0.083 0.000 0.899 233 N CB -0.001 38.599 38.487 0.189 0.000 1.316 233 N HN 0.138 nan 8.380 nan 0.000 0.500 234 Q N 0.560 120.351 119.800 -0.014 0.000 2.061 234 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 234 Q C 1.778 177.759 176.000 -0.031 0.000 0.984 234 Q CA 1.399 57.181 55.803 -0.034 0.000 0.846 234 Q CB 0.109 28.818 28.738 -0.049 0.000 0.902 234 Q HN 0.497 nan 8.270 nan 0.000 0.421 235 R N -0.313 120.173 120.500 -0.024 0.000 2.070 235 R HA -0.141 4.198 4.340 -0.001 0.000 0.233 235 R C 2.242 178.513 176.300 -0.049 0.000 1.137 235 R CA 1.622 57.705 56.100 -0.029 0.000 0.945 235 R CB -0.417 29.872 30.300 -0.017 0.000 0.845 235 R HN 0.261 nan 8.270 nan 0.000 0.430 236 A N 1.128 123.919 122.820 -0.049 0.000 1.902 236 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 236 A C 2.076 179.557 177.584 -0.171 0.000 1.181 236 A CA 1.414 53.385 52.037 -0.110 0.000 0.623 236 A CB -0.668 18.282 19.000 -0.084 0.000 0.818 236 A HN 0.431 nan 8.150 nan 0.000 0.443 237 L N -0.871 120.298 121.223 -0.090 0.000 2.046 237 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 237 L C 2.208 179.011 176.870 -0.112 0.000 1.077 237 L CA 1.974 56.758 54.840 -0.093 0.000 0.747 237 L CB -0.643 41.401 42.059 -0.024 0.000 0.896 237 L HN 0.316 nan 8.230 nan 0.000 0.432 238 L N -0.095 121.080 121.223 -0.080 0.000 2.046 238 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 238 L C 2.596 179.425 176.870 -0.068 0.000 1.077 238 L CA 2.023 56.828 54.840 -0.059 0.000 0.747 238 L CB -0.824 41.211 42.059 -0.040 0.000 0.896 238 L HN 0.385 nan 8.230 nan 0.000 0.432 239 K N -1.187 119.153 120.400 -0.101 0.000 2.032 239 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 239 K C 2.110 178.615 176.600 -0.158 0.000 1.048 239 K CA 1.715 57.941 56.287 -0.102 0.000 0.927 239 K CB -0.145 32.288 32.500 -0.111 0.000 0.712 239 K HN 0.342 nan 8.250 nan 0.000 0.441 240 S N 1.177 116.649 115.700 -0.379 0.000 2.383 240 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 240 S C 1.846 176.406 174.600 -0.067 0.000 1.030 240 S CA 1.184 59.043 58.200 -0.568 0.000 1.002 240 S CB -0.198 62.489 63.200 -0.855 0.000 0.829 240 S HN 0.252 nan 8.310 nan 0.000 0.467 241 L N 0.967 122.168 121.223 -0.037 0.000 2.056 241 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 241 L C 2.715 179.678 176.870 0.154 0.000 1.078 241 L CA 1.171 56.054 54.840 0.072 0.000 0.749 241 L CB -0.426 41.639 42.059 0.011 0.000 0.901 241 L HN 0.335 nan 8.230 nan 0.000 0.433 242 Q N -0.291 119.562 119.800 0.089 0.000 2.050 242 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 242 Q C 1.834 177.914 176.000 0.133 0.000 0.980 242 Q CA 1.747 57.604 55.803 0.090 0.000 0.840 242 Q CB -0.085 28.682 28.738 0.048 0.000 0.898 242 Q HN 0.445 nan 8.270 nan 0.000 0.424 243 D N -0.257 120.257 120.400 0.190 0.000 2.117 243 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 243 D C 1.610 178.135 176.300 0.375 0.000 0.987 243 D CA 1.018 55.190 54.000 0.287 0.000 0.829 243 D CB -0.426 40.670 40.800 0.494 0.000 0.961 243 D HN 0.259 nan 8.370 nan 0.000 0.460 244 Y N 1.697 122.177 120.300 0.301 0.000 2.114 244 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 244 Y C 2.390 178.397 175.900 0.179 0.000 1.165 244 Y CA 1.743 60.001 58.100 0.263 0.000 1.148 244 Y CB 0.024 38.594 38.460 0.183 0.000 0.972 244 Y HN -0.204 nan 8.280 nan 0.000 0.504 245 R N 0.657 121.290 120.500 0.221 0.000 2.091 245 R HA -0.210 4.130 4.340 -0.001 0.000 0.238 245 R C 2.149 178.436 176.300 -0.021 0.000 1.136 245 R CA 2.180 58.340 56.100 0.100 0.000 0.959 245 R CB -0.467 29.908 30.300 0.125 0.000 0.856 245 R HN 0.592 nan 8.270 nan 0.000 0.437 246 Q N -1.109 118.669 119.800 -0.036 0.000 2.061 246 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 246 Q C 2.105 177.988 176.000 -0.196 0.000 0.984 246 Q CA 1.423 57.149 55.803 -0.128 0.000 0.846 246 Q CB -0.211 28.413 28.738 -0.190 0.000 0.902 246 Q HN 0.570 nan 8.270 nan 0.000 0.421 247 H N -0.019 118.979 119.070 -0.119 0.000 2.389 247 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 247 H C 2.205 177.413 175.328 -0.201 0.000 1.081 247 H CA 1.122 57.076 56.048 -0.157 0.000 1.345 247 H CB -0.091 29.560 29.762 -0.186 0.000 1.393 247 H HN 0.166 nan 8.280 nan 0.000 0.520 248 L N 1.443 122.548 121.223 -0.195 0.000 2.046 248 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 248 L C 1.737 178.565 176.870 -0.069 0.000 1.077 248 L CA 1.656 56.389 54.840 -0.179 0.000 0.747 248 L CB -0.418 41.509 42.059 -0.221 0.000 0.896 248 L HN 0.016 nan 8.230 nan 0.000 0.432 249 D N -0.879 119.485 120.400 -0.060 0.000 2.104 249 D HA -0.257 4.382 4.640 -0.001 0.000 0.194 249 D C 2.073 178.352 176.300 -0.035 0.000 0.994 249 D CA 1.477 55.455 54.000 -0.037 0.000 0.830 249 D CB -0.173 40.604 40.800 -0.039 0.000 0.959 249 D HN 0.424 nan 8.370 nan 0.000 0.452 250 Q N 0.639 120.411 119.800 -0.047 0.000 2.077 250 Q HA -0.136 4.203 4.340 -0.001 0.000 0.206 250 Q C 2.231 178.222 176.000 -0.016 0.000 0.989 250 Q CA 1.235 57.018 55.803 -0.034 0.000 0.853 250 Q CB -0.648 28.071 28.738 -0.033 0.000 0.907 250 Q HN 0.330 nan 8.270 nan 0.000 0.418 251 L N -0.426 120.792 121.223 -0.008 0.000 2.012 251 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 251 L C 2.397 179.278 176.870 0.018 0.000 1.073 251 L CA 1.440 56.287 54.840 0.011 0.000 0.748 251 L CB -0.359 41.705 42.059 0.008 0.000 0.891 251 L HN 0.374 nan 8.230 nan 0.000 0.431 252 I N -0.840 119.736 120.570 0.009 0.000 2.208 252 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 252 I C 2.400 178.516 176.117 -0.001 0.000 1.097 252 I CA 1.641 62.951 61.300 0.016 0.000 1.363 252 I CB -0.516 37.492 38.000 0.013 0.000 1.051 252 I HN 0.297 nan 8.210 nan 0.000 0.413 253 T N 1.390 115.933 114.554 -0.018 0.000 2.746 253 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 253 T C 1.946 176.607 174.700 -0.066 0.000 1.039 253 T CA 1.245 63.322 62.100 -0.038 0.000 1.142 253 T CB -0.325 68.519 68.868 -0.039 0.000 0.866 253 T HN 0.255 nan 8.240 nan 0.000 0.444 254 L N 0.193 121.382 121.223 -0.056 0.000 2.046 254 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 254 L C 2.460 179.222 176.870 -0.179 0.000 1.077 254 L CA 1.270 56.050 54.840 -0.100 0.000 0.747 254 L CB -0.603 41.437 42.059 -0.033 0.000 0.896 254 L HN 0.279 nan 8.230 nan 0.000 0.432 255 I N -1.002 119.539 120.570 -0.048 0.000 2.252 255 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 255 I C 2.641 178.723 176.117 -0.057 0.000 1.102 255 I CA 0.911 62.225 61.300 0.024 0.000 1.385 255 I CB -0.312 37.797 38.000 0.182 0.000 1.064 255 I HN 0.136 nan 8.210 nan 0.000 0.414 256 S N 1.144 116.817 115.700 -0.045 0.000 2.374 256 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 256 S C 1.579 176.112 174.600 -0.112 0.000 1.037 256 S CA 1.546 59.717 58.200 -0.048 0.000 1.024 256 S CB -0.327 62.852 63.200 -0.034 0.000 0.861 256 S HN 0.448 nan 8.310 nan 0.000 0.456 257 N N 0.829 119.419 118.700 -0.182 0.000 2.398 257 N HA 0.103 4.842 4.740 -0.001 0.000 0.188 257 N C -0.263 175.008 175.510 -0.398 0.000 1.122 257 N CA 0.086 53.003 53.050 -0.221 0.000 0.866 257 N CB -0.062 38.315 38.487 -0.183 0.000 0.970 257 N HN 0.407 nan 8.380 nan 0.000 0.462 258 Q N -0.249 119.152 119.800 -0.665 0.000 2.468 258 Q HA -0.232 4.108 4.340 -0.001 0.000 0.289 258 Q C -0.821 174.257 176.000 -1.537 0.000 1.299 258 Q CA 0.431 55.380 55.803 -1.422 0.000 0.838 258 Q CB -2.066 26.305 28.738 -0.612 0.000 1.195 258 Q HN 0.473 nan 8.270 nan 0.000 0.456 259 Q N -0.471 118.724 119.800 -1.008 0.000 2.835 259 Q HA 0.047 4.386 4.340 -0.001 0.000 0.235 259 Q C 0.162 175.981 176.000 -0.301 0.000 1.313 259 Q CA -0.161 55.335 55.803 -0.512 0.000 1.053 259 Q CB 0.001 28.581 28.738 -0.263 0.000 1.443 259 Q HN 0.459 nan 8.270 nan 0.000 0.576 260 W N 1.422 122.734 121.300 0.019 0.000 2.409 260 W HA -0.032 4.628 4.660 -0.000 0.000 0.299 260 W C -0.676 175.872 176.519 0.048 0.000 1.203 260 W CA 0.093 57.455 57.345 0.028 0.000 1.298 260 W CB -1.046 28.421 29.460 0.012 0.000 1.127 260 W HN 0.488 nan 8.180 nan 0.000 0.528 261 P HA -0.179 nan 4.420 nan 0.000 0.218 261 P C 0.821 178.224 177.300 0.171 0.000 1.148 261 P CA 1.754 64.954 63.100 0.167 0.000 0.822 261 P CB 0.029 31.785 31.700 0.094 0.000 0.784 262 E N -0.797 119.470 120.200 0.111 0.000 2.072 262 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 262 E C 1.837 178.499 176.600 0.102 0.000 0.982 262 E CA 0.584 57.030 56.400 0.077 0.000 0.803 262 E CB -1.193 28.518 29.700 0.018 0.000 0.755 262 E HN 0.086 nan 8.360 nan 0.000 0.453 263 L N 0.754 122.069 121.223 0.152 0.000 2.012 263 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 263 L C 2.290 179.264 176.870 0.173 0.000 1.073 263 L CA 2.002 56.950 54.840 0.181 0.000 0.748 263 L CB -0.643 41.604 42.059 0.313 0.000 0.891 263 L HN 0.333 nan 8.230 nan 0.000 0.431 264 H N -0.210 118.930 119.070 0.117 0.000 2.319 264 H HA -0.236 4.320 4.556 -0.001 0.000 0.299 264 H C 2.429 177.787 175.328 0.051 0.000 1.092 264 H CA 2.120 58.214 56.048 0.078 0.000 1.302 264 H CB 0.132 29.941 29.762 0.078 0.000 1.373 264 H HN 0.331 nan 8.280 nan 0.000 0.497 265 R N 0.012 120.538 120.500 0.043 0.000 2.083 265 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 265 R C 2.557 178.825 176.300 -0.054 0.000 1.137 265 R CA 1.545 57.630 56.100 -0.025 0.000 0.951 265 R CB -0.247 30.078 30.300 0.041 0.000 0.851 265 R HN 0.287 nan 8.270 nan 0.000 0.434 266 L N 1.023 122.237 121.223 -0.014 0.000 2.017 266 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 266 L C 1.893 178.738 176.870 -0.042 0.000 1.073 266 L CA 1.689 56.520 54.840 -0.015 0.000 0.745 266 L CB -0.561 41.507 42.059 0.014 0.000 0.894 266 L HN 0.247 nan 8.230 nan 0.000 0.432 267 L N -1.177 120.015 121.223 -0.052 0.000 2.217 267 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 267 L C 2.556 179.358 176.870 -0.113 0.000 1.107 267 L CA 0.745 55.546 54.840 -0.065 0.000 0.783 267 L CB -0.470 41.569 42.059 -0.034 0.000 0.919 267 L HN 0.389 nan 8.230 nan 0.000 0.442 268 Q N -0.447 119.236 119.800 -0.194 0.000 2.079 268 Q HA -0.266 4.074 4.340 -0.001 0.000 0.200 268 Q C 2.228 178.172 176.000 -0.093 0.000 0.974 268 Q CA 1.432 57.128 55.803 -0.177 0.000 0.840 268 Q CB -0.055 28.541 28.738 -0.236 0.000 0.898 268 Q HN 0.317 nan 8.270 nan 0.000 0.430 269 Q N 0.131 119.885 119.800 -0.076 0.000 2.084 269 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 269 Q C 2.024 177.998 176.000 -0.044 0.000 0.978 269 Q CA 2.290 58.063 55.803 -0.050 0.000 0.844 269 Q CB -0.376 28.337 28.738 -0.042 0.000 0.898 269 Q HN 0.546 nan 8.270 nan 0.000 0.426 270 T N -1.449 113.075 114.554 -0.050 0.000 2.904 270 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 270 T C 1.659 176.341 174.700 -0.031 0.000 1.059 270 T CA 1.163 63.236 62.100 -0.046 0.000 1.137 270 T CB -0.536 68.301 68.868 -0.051 0.000 0.879 270 T HN 0.365 nan 8.240 nan 0.000 0.467 271 N N 2.299 120.979 118.700 -0.035 0.000 2.104 271 N HA -0.092 4.648 4.740 -0.001 0.000 0.190 271 N C 2.257 177.760 175.510 -0.012 0.000 1.024 271 N CA 1.836 54.871 53.050 -0.024 0.000 0.853 271 N CB -0.857 37.610 38.487 -0.033 0.000 1.008 271 N HN 0.552 nan 8.380 nan 0.000 0.424 272 G N 0.337 109.127 108.800 -0.017 0.000 2.402 272 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 272 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 272 G C 1.244 176.150 174.900 0.009 0.000 1.162 272 G CA 0.708 45.804 45.100 -0.008 0.000 0.777 272 G HN 0.326 nan 8.290 nan 0.000 0.539 273 D N -0.037 120.373 120.400 0.016 0.000 2.178 273 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 273 D C 2.361 178.753 176.300 0.154 0.000 0.974 273 D CA 0.407 54.444 54.000 0.062 0.000 0.841 273 D CB -0.186 40.640 40.800 0.044 0.000 0.953 273 D HN 0.296 nan 8.370 nan 0.000 0.478 274 R N 0.864 121.421 120.500 0.095 0.000 2.127 274 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 274 R C 1.205 177.611 176.300 0.175 0.000 1.134 274 R CA 1.296 57.472 56.100 0.126 0.000 0.975 274 R CB 0.053 30.370 30.300 0.028 0.000 0.865 274 R HN -0.006 nan 8.270 nan 0.000 0.447 275 D N 0.733 121.186 120.400 0.088 0.000 2.172 275 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 275 D C 1.444 177.757 176.300 0.021 0.000 0.999 275 D CA 1.199 55.226 54.000 0.046 0.000 0.856 275 D CB -0.056 40.752 40.800 0.015 0.000 0.934 275 D HN 0.234 nan 8.370 nan 0.000 0.453 276 K N -0.146 120.246 120.400 -0.012 0.000 2.442 276 K HA -0.107 4.212 4.320 -0.001 0.000 0.198 276 K C 1.167 177.562 176.600 -0.342 0.000 1.042 276 K CA 0.534 56.695 56.287 -0.210 0.000 0.958 276 K CB -0.087 32.201 32.500 -0.353 0.000 0.766 276 K HN 0.423 nan 8.250 nan 0.000 0.474 277 Y N 0.025 120.298 120.300 -0.046 0.000 2.467 277 Y HA 0.038 4.587 4.550 -0.001 0.000 0.250 277 Y C 1.039 176.920 175.900 -0.032 0.000 1.155 277 Y CA -0.750 57.323 58.100 -0.045 0.000 1.249 277 Y CB 0.443 38.873 38.460 -0.049 0.000 1.146 277 Y HN -0.225 nan 8.280 nan 0.000 0.524 278 V N 0.000 119.966 119.914 0.087 0.000 2.409 278 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 278 V CA 0.000 62.332 62.300 0.054 0.000 1.235 278 V CB 0.000 31.850 31.823 0.045 0.000 1.184 278 V HN 0.000 nan 8.190 nan 0.000 0.556