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 3ke4_1_A DATA FIRST_RESID 11 DATA SEQUENCE GTTSVIGGRV DKDDIRVEAY GTIDEANSHI GYAMTKLQGG AFIDIYNELE DATA SEQUENCE NIQHELFDCG GDLAIVEQKI PYKVTIVMVE SLERKIDLYI EEAPPLERFI DATA SEQUENCE LPGGSEAAAT IHIARTVVRR AERSIVSLQK EVKINEVVLK YVNRLSDYLF DATA SEQUENCE AIARVINARL QVKDVEYNRS AV 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.902 174.900 0.003 0.000 0.946 11 G CA 0.000 45.101 45.100 0.002 0.000 0.502 12 T N -2.125 112.433 114.554 0.008 0.000 2.940 12 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 12 T C -0.593 174.119 174.700 0.020 0.000 1.045 12 T CA -0.374 61.733 62.100 0.013 0.000 1.018 12 T CB 2.842 71.718 68.868 0.013 0.000 1.151 12 T HN 0.325 nan 8.240 nan 0.000 0.529 13 T N -0.076 114.497 114.554 0.032 0.000 2.909 13 T HA 0.569 4.918 4.350 -0.000 0.000 0.299 13 T C -0.637 174.093 174.700 0.050 0.000 1.073 13 T CA -0.574 61.554 62.100 0.045 0.000 0.999 13 T CB 1.697 70.608 68.868 0.071 0.000 1.098 13 T HN 0.883 nan 8.240 nan 0.000 0.477 14 S N 2.156 117.880 115.700 0.040 0.000 2.545 14 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 14 S C 0.150 174.767 174.600 0.027 0.000 1.299 14 S CA -0.262 57.955 58.200 0.028 0.000 1.048 14 S CB -0.232 62.976 63.200 0.014 0.000 0.938 14 S HN 0.811 nan 8.310 nan 0.000 0.496 15 V N 3.074 123.001 119.914 0.021 0.000 3.139 15 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 15 V C -0.285 175.801 176.094 -0.014 0.000 1.260 15 V CA -1.211 61.090 62.300 0.001 0.000 1.064 15 V CB 1.133 32.985 31.823 0.048 0.000 1.160 15 V HN 0.787 nan 8.190 nan 0.000 0.470 16 I N 2.361 122.916 120.570 -0.026 0.000 2.389 16 I HA 0.521 4.690 4.170 -0.000 0.000 0.295 16 I C 1.197 177.309 176.117 -0.008 0.000 1.117 16 I CA 1.116 62.403 61.300 -0.021 0.000 1.317 16 I CB 0.044 38.027 38.000 -0.029 0.000 1.431 16 I HN 1.201 nan 8.210 nan 0.000 0.521 17 G N 3.924 112.720 108.800 -0.007 0.000 2.203 17 G HA2 0.072 4.032 3.960 -0.000 0.000 0.231 17 G HA3 0.072 4.032 3.960 -0.000 0.000 0.231 17 G C 0.162 175.064 174.900 0.004 0.000 1.058 17 G CA -0.251 44.846 45.100 -0.005 0.000 0.781 17 G HN 1.233 nan 8.290 nan 0.000 0.496 18 G N -1.350 107.454 108.800 0.007 0.000 2.350 18 G HA2 0.653 4.613 3.960 -0.000 0.000 0.276 18 G HA3 0.653 4.613 3.960 -0.000 0.000 0.276 18 G C -1.020 173.891 174.900 0.018 0.000 1.313 18 G CA 0.125 45.233 45.100 0.013 0.000 0.903 18 G HN 0.957 nan 8.290 nan 0.000 0.490 19 R N -0.919 119.594 120.500 0.023 0.000 2.604 19 R HA 0.655 4.994 4.340 -0.000 0.000 0.270 19 R C -0.978 175.340 176.300 0.030 0.000 1.052 19 R CA -0.386 55.731 56.100 0.027 0.000 0.902 19 R CB 2.299 32.610 30.300 0.019 0.000 1.233 19 R HN 1.421 nan 8.270 nan 0.000 0.455 20 V N -0.872 119.064 119.914 0.037 0.000 3.130 20 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 20 V C -0.810 175.296 176.094 0.020 0.000 1.158 20 V CA -1.135 61.182 62.300 0.029 0.000 1.029 20 V CB 2.061 33.907 31.823 0.039 0.000 1.057 20 V HN 0.646 nan 8.190 nan 0.000 0.436 21 D N 1.492 121.896 120.400 0.006 0.000 2.443 21 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 21 D C 1.000 177.293 176.300 -0.011 0.000 1.136 21 D CA 0.193 54.192 54.000 -0.002 0.000 0.879 21 D CB 1.125 41.920 40.800 -0.008 0.000 1.195 21 D HN 0.647 nan 8.370 nan 0.000 0.443 22 K N 0.898 121.292 120.400 -0.011 0.000 2.360 22 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 22 K C 0.614 177.183 176.600 -0.050 0.000 1.046 22 K CA 0.984 57.258 56.287 -0.022 0.000 0.945 22 K CB 0.099 32.592 32.500 -0.011 0.000 0.750 22 K HN 0.473 nan 8.250 nan 0.000 0.464 23 D N -0.114 120.260 120.400 -0.044 0.000 2.463 23 D HA -0.031 4.608 4.640 -0.000 0.000 0.224 23 D C -0.110 176.154 176.300 -0.060 0.000 1.174 23 D CA -0.214 53.753 54.000 -0.054 0.000 0.829 23 D CB -0.160 40.618 40.800 -0.037 0.000 0.993 23 D HN -0.060 nan 8.370 nan 0.000 0.497 24 D N 0.934 121.295 120.400 -0.065 0.000 2.414 24 D HA -0.062 4.578 4.640 -0.000 0.000 0.242 24 D C 1.282 177.530 176.300 -0.087 0.000 1.129 24 D CA -0.454 53.511 54.000 -0.058 0.000 0.885 24 D CB 1.331 42.106 40.800 -0.041 0.000 1.198 24 D HN -0.033 nan 8.370 nan 0.000 0.437 25 I N 4.266 124.798 120.570 -0.064 0.000 2.423 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 25 I C 2.329 178.389 176.117 -0.094 0.000 1.151 25 I CA 1.319 62.578 61.300 -0.069 0.000 1.421 25 I CB -0.301 37.675 38.000 -0.041 0.000 1.079 25 I HN 0.469 nan 8.210 nan 0.000 0.431 26 R N -0.268 120.180 120.500 -0.086 0.000 2.075 26 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 26 R C 2.065 178.180 176.300 -0.308 0.000 1.126 26 R CA 1.884 57.936 56.100 -0.080 0.000 0.963 26 R CB -0.208 30.101 30.300 0.015 0.000 0.858 26 R HN 0.334 nan 8.270 nan 0.000 0.435 27 V N 1.034 120.686 119.914 -0.437 0.000 2.453 27 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 27 V C 2.185 177.872 176.094 -0.679 0.000 1.048 27 V CA 1.908 63.662 62.300 -0.910 0.000 1.049 27 V CB -0.472 31.078 31.823 -0.455 0.000 0.672 27 V HN 0.347 nan 8.190 nan 0.000 0.457 28 E N 0.978 120.974 120.200 -0.339 0.000 2.110 28 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 28 E C 2.127 178.617 176.600 -0.183 0.000 0.988 28 E CA 1.587 57.861 56.400 -0.209 0.000 0.804 28 E CB -0.429 29.196 29.700 -0.124 0.000 0.745 28 E HN 0.520 nan 8.360 nan 0.000 0.458 29 A N 0.044 122.755 122.820 -0.181 0.000 1.841 29 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 29 A C 2.210 179.774 177.584 -0.033 0.000 1.195 29 A CA 1.811 53.798 52.037 -0.083 0.000 0.611 29 A CB -1.183 17.794 19.000 -0.038 0.000 0.835 29 A HN 0.573 nan 8.150 nan 0.000 0.443 30 Y N -0.757 119.520 120.300 -0.038 0.000 2.457 30 Y HA 0.274 4.824 4.550 -0.000 0.000 0.292 30 Y C 2.087 177.951 175.900 -0.060 0.000 1.125 30 Y CA 0.211 58.275 58.100 -0.061 0.000 1.254 30 Y CB -1.329 37.080 38.460 -0.086 0.000 1.012 30 Y HN 0.080 nan 8.280 nan 0.000 0.555 31 G N 0.121 108.877 108.800 -0.074 0.000 2.422 31 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 31 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 31 G C 1.469 176.374 174.900 0.009 0.000 1.140 31 G CA 1.284 46.377 45.100 -0.011 0.000 0.775 31 G HN 0.447 nan 8.290 nan 0.000 0.545 32 T N 1.415 115.964 114.554 -0.008 0.000 2.985 32 T HA 0.075 4.424 4.350 -0.000 0.000 0.266 32 T C 2.316 177.045 174.700 0.048 0.000 1.076 32 T CA 0.109 62.220 62.100 0.019 0.000 1.135 32 T CB 0.060 68.931 68.868 0.004 0.000 0.890 32 T HN 0.065 nan 8.240 nan 0.000 0.480 33 I N 2.062 122.665 120.570 0.054 0.000 2.226 33 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 33 I C 2.426 178.580 176.117 0.062 0.000 1.100 33 I CA 1.428 62.767 61.300 0.064 0.000 1.374 33 I CB -0.991 37.043 38.000 0.057 0.000 1.057 33 I HN 0.229 nan 8.210 nan 0.000 0.413 34 D N 0.824 121.254 120.400 0.052 0.000 2.104 34 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 34 D C 2.163 178.495 176.300 0.052 0.000 0.994 34 D CA 1.487 55.512 54.000 0.042 0.000 0.830 34 D CB -0.001 40.823 40.800 0.040 0.000 0.959 34 D HN 0.360 nan 8.370 nan 0.000 0.452 35 E N -0.544 119.692 120.200 0.060 0.000 2.058 35 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 35 E C 1.993 178.683 176.600 0.150 0.000 0.997 35 E CA 1.140 57.587 56.400 0.079 0.000 0.801 35 E CB -0.193 29.561 29.700 0.091 0.000 0.746 35 E HN 0.315 nan 8.360 nan 0.000 0.450 36 A N 1.173 124.081 122.820 0.147 0.000 1.902 36 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 36 A C 2.026 179.703 177.584 0.155 0.000 1.181 36 A CA 1.684 53.824 52.037 0.171 0.000 0.623 36 A CB -0.736 18.335 19.000 0.119 0.000 0.818 36 A HN 0.270 nan 8.150 nan 0.000 0.443 37 N N 0.518 119.285 118.700 0.111 0.000 2.166 37 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 37 N C 1.995 177.551 175.510 0.076 0.000 1.019 37 N CA 1.974 55.080 53.050 0.094 0.000 0.856 37 N CB -0.287 38.251 38.487 0.086 0.000 0.993 37 N HN 0.563 nan 8.380 nan 0.000 0.426 38 S N -0.949 114.781 115.700 0.049 0.000 2.383 38 S HA -0.098 4.371 4.470 -0.000 0.000 0.227 38 S C 1.846 176.435 174.600 -0.018 0.000 1.026 38 S CA 0.680 58.872 58.200 -0.013 0.000 0.981 38 S CB -0.591 62.557 63.200 -0.086 0.000 0.818 38 S HN 0.381 nan 8.310 nan 0.000 0.472 39 H N 1.198 120.316 119.070 0.081 0.000 2.389 39 H HA 0.175 4.731 4.556 -0.000 0.000 0.299 39 H C 2.141 177.531 175.328 0.104 0.000 1.081 39 H CA 1.493 57.609 56.048 0.113 0.000 1.345 39 H CB -0.222 29.592 29.762 0.087 0.000 1.393 39 H HN 0.431 nan 8.280 nan 0.000 0.520 40 I N 0.091 120.768 120.570 0.178 0.000 2.226 40 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 40 I C 2.778 178.929 176.117 0.057 0.000 1.100 40 I CA 1.140 62.497 61.300 0.094 0.000 1.374 40 I CB -0.422 37.623 38.000 0.075 0.000 1.057 40 I HN 0.220 nan 8.210 nan 0.000 0.413 41 G N -0.093 108.748 108.800 0.069 0.000 2.442 41 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.219 41 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.219 41 G C 1.615 176.585 174.900 0.118 0.000 1.141 41 G CA 0.658 45.794 45.100 0.060 0.000 0.763 41 G HN 0.337 nan 8.290 nan 0.000 0.554 42 Y N 1.999 122.301 120.300 0.003 0.000 2.220 42 Y HA 0.176 4.726 4.550 -0.000 0.000 0.291 42 Y C 2.830 178.744 175.900 0.023 0.000 1.129 42 Y CA 0.693 58.799 58.100 0.011 0.000 1.161 42 Y CB -0.566 37.894 38.460 0.000 0.000 0.997 42 Y HN 0.237 nan 8.280 nan 0.000 0.522 43 A N 0.251 123.027 122.820 -0.073 0.000 1.933 43 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 43 A C 2.308 179.803 177.584 -0.149 0.000 1.175 43 A CA 1.969 53.898 52.037 -0.180 0.000 0.628 43 A CB -0.827 18.122 19.000 -0.086 0.000 0.814 43 A HN 0.554 nan 8.150 nan 0.000 0.444 44 M N 0.072 119.631 119.600 -0.067 0.000 2.202 44 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 44 M C 2.250 178.641 176.300 0.151 0.000 1.063 44 M CA 1.854 57.155 55.300 0.002 0.000 1.097 44 M CB -0.612 31.915 32.600 -0.121 0.000 1.382 44 M HN 0.703 nan 8.290 nan 0.000 0.413 45 T N -1.843 112.737 114.554 0.044 0.000 3.007 45 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 45 T C 1.501 176.188 174.700 -0.022 0.000 1.107 45 T CA 0.706 62.835 62.100 0.048 0.000 1.118 45 T CB -0.140 68.749 68.868 0.035 0.000 0.889 45 T HN 0.268 nan 8.240 nan 0.000 0.506 46 K N 0.721 121.055 120.400 -0.109 0.000 2.367 46 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 46 K C 1.024 177.555 176.600 -0.116 0.000 1.027 46 K CA 0.150 56.356 56.287 -0.134 0.000 1.075 46 K CB 0.276 32.639 32.500 -0.229 0.000 0.845 46 K HN 0.425 nan 8.250 nan 0.000 0.529 47 L N 0.974 122.175 121.223 -0.037 0.000 3.110 47 L HA 0.213 4.553 4.340 -0.000 0.000 0.266 47 L C 1.208 178.196 176.870 0.196 0.000 1.257 47 L CA 0.000 54.837 54.840 -0.006 0.000 1.038 47 L CB 0.297 42.321 42.059 -0.058 0.000 1.395 47 L HN -0.018 nan 8.230 nan 0.000 0.566 48 Q N 0.444 120.282 119.800 0.064 0.000 2.451 48 Q HA 0.100 4.439 4.340 -0.000 0.000 0.206 48 Q C 1.332 177.308 176.000 -0.040 0.000 0.947 48 Q CA 0.092 55.809 55.803 -0.143 0.000 0.937 48 Q CB 0.345 28.983 28.738 -0.166 0.000 1.025 48 Q HN 0.528 nan 8.270 nan 0.000 0.511 49 G N -0.463 108.409 108.800 0.121 0.000 2.614 49 G HA2 0.186 4.146 3.960 -0.000 0.000 0.239 49 G HA3 0.186 4.146 3.960 -0.000 0.000 0.239 49 G C 0.894 175.816 174.900 0.038 0.000 1.240 49 G CA -0.047 45.112 45.100 0.099 0.000 0.842 49 G HN 0.278 nan 8.290 nan 0.000 0.584 50 G N 0.385 109.165 108.800 -0.034 0.000 2.479 50 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 50 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 50 G C 1.702 176.523 174.900 -0.131 0.000 1.115 50 G CA 1.416 46.478 45.100 -0.063 0.000 0.757 50 G HN 0.963 nan 8.290 nan 0.000 0.560 51 A N -0.306 122.345 122.820 -0.282 0.000 2.167 51 A HA 0.411 4.730 4.320 -0.000 0.000 0.214 51 A C 1.172 178.311 177.584 -0.742 0.000 1.151 51 A CA 0.444 52.140 52.037 -0.567 0.000 0.735 51 A CB -0.158 18.342 19.000 -0.834 0.000 0.802 51 A HN 0.298 nan 8.150 nan 0.000 0.467 52 F N -1.478 118.487 119.950 0.025 0.000 2.775 52 F HA 0.363 4.890 4.527 -0.000 0.000 0.313 52 F C 1.258 177.117 175.800 0.098 0.000 1.121 52 F CA -0.941 57.091 58.000 0.054 0.000 1.206 52 F CB -0.267 38.763 39.000 0.050 0.000 1.052 52 F HN 0.056 nan 8.300 nan 0.000 0.524 53 I N 1.125 121.794 120.570 0.166 0.000 2.194 53 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 53 I C 2.358 178.600 176.117 0.207 0.000 1.093 53 I CA 1.938 63.330 61.300 0.154 0.000 1.355 53 I CB -0.252 37.790 38.000 0.070 0.000 1.046 53 I HN 0.214 nan 8.210 nan 0.000 0.413 54 D N 1.433 121.947 120.400 0.190 0.000 2.097 54 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 54 D C 2.053 178.513 176.300 0.266 0.000 0.989 54 D CA 1.622 55.749 54.000 0.211 0.000 0.827 54 D CB -0.806 40.120 40.800 0.211 0.000 0.966 54 D HN 0.401 nan 8.370 nan 0.000 0.456 55 I N -0.667 120.073 120.570 0.283 0.000 2.315 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 55 I C 2.489 178.729 176.117 0.206 0.000 1.117 55 I CA 0.861 62.299 61.300 0.231 0.000 1.404 55 I CB -0.348 37.725 38.000 0.122 0.000 1.071 55 I HN -0.069 nan 8.210 nan 0.000 0.419 56 Y N 2.001 122.381 120.300 0.134 0.000 2.145 56 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 56 Y C 2.218 178.178 175.900 0.099 0.000 1.145 56 Y CA 1.995 60.155 58.100 0.099 0.000 1.148 56 Y CB -0.492 38.028 38.460 0.099 0.000 0.981 56 Y HN 0.187 nan 8.280 nan 0.000 0.507 57 N N -0.320 118.554 118.700 0.289 0.000 2.166 57 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 57 N C 1.562 177.126 175.510 0.090 0.000 1.019 57 N CA 1.224 54.388 53.050 0.189 0.000 0.856 57 N CB -0.110 38.484 38.487 0.179 0.000 0.993 57 N HN 0.525 nan 8.380 nan 0.000 0.426 58 E N 0.789 121.057 120.200 0.114 0.000 2.106 58 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 58 E C 1.901 178.518 176.600 0.028 0.000 0.984 58 E CA 0.639 57.091 56.400 0.087 0.000 0.806 58 E CB 0.021 29.834 29.700 0.188 0.000 0.750 58 E HN 0.362 nan 8.360 nan 0.000 0.458 59 L N 0.932 122.162 121.223 0.010 0.000 2.109 59 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 59 L C 2.322 179.147 176.870 -0.074 0.000 1.086 59 L CA 0.982 55.799 54.840 -0.039 0.000 0.760 59 L CB -0.269 41.726 42.059 -0.106 0.000 0.910 59 L HN 0.130 nan 8.230 nan 0.000 0.437 60 E N 0.152 120.276 120.200 -0.127 0.000 2.058 60 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 60 E C 1.814 178.494 176.600 0.134 0.000 0.997 60 E CA 1.641 58.020 56.400 -0.035 0.000 0.801 60 E CB -0.119 29.581 29.700 -0.001 0.000 0.746 60 E HN 0.413 nan 8.360 nan 0.000 0.450 61 N N 0.890 119.634 118.700 0.073 0.000 2.142 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 61 N C 1.710 177.294 175.510 0.124 0.000 1.023 61 N CA 0.892 53.984 53.050 0.070 0.000 0.852 61 N CB -0.067 38.426 38.487 0.009 0.000 0.998 61 N HN 0.076 nan 8.380 nan 0.000 0.424 62 I N 0.395 121.014 120.570 0.082 0.000 2.361 62 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 62 I C 2.216 178.412 176.117 0.131 0.000 1.133 62 I CA 0.994 62.361 61.300 0.111 0.000 1.413 62 I CB -0.313 37.715 38.000 0.047 0.000 1.073 62 I HN 0.358 nan 8.210 nan 0.000 0.424 63 Q N -0.202 119.660 119.800 0.105 0.000 2.124 63 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 63 Q C 2.106 178.134 176.000 0.046 0.000 0.977 63 Q CA 1.593 57.433 55.803 0.061 0.000 0.850 63 Q CB -0.137 28.596 28.738 -0.009 0.000 0.901 63 Q HN 0.626 nan 8.270 nan 0.000 0.429 64 H N 0.406 119.494 119.070 0.030 0.000 2.326 64 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 64 H C 1.852 177.206 175.328 0.043 0.000 1.081 64 H CA 1.380 57.439 56.048 0.018 0.000 1.334 64 H CB 0.129 29.875 29.762 -0.027 0.000 1.385 64 H HN 0.284 nan 8.280 nan 0.000 0.504 65 E N -0.047 120.224 120.200 0.118 0.000 2.110 65 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 65 E C 1.788 178.315 176.600 -0.122 0.000 0.988 65 E CA 0.672 57.028 56.400 -0.073 0.000 0.804 65 E CB -0.046 29.553 29.700 -0.168 0.000 0.745 65 E HN 0.188 nan 8.360 nan 0.000 0.458 66 L N 0.244 121.482 121.223 0.026 0.000 2.093 66 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 66 L C 2.045 178.946 176.870 0.051 0.000 1.085 66 L CA 1.408 56.284 54.840 0.059 0.000 0.755 66 L CB -0.591 41.544 42.059 0.127 0.000 0.904 66 L HN 0.077 nan 8.230 nan 0.000 0.435 67 F N 0.398 120.319 119.950 -0.050 0.000 2.171 67 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 67 F C 2.178 177.940 175.800 -0.064 0.000 1.090 67 F CA 1.663 59.627 58.000 -0.059 0.000 1.293 67 F CB -0.181 38.765 39.000 -0.090 0.000 1.013 67 F HN 0.190 nan 8.300 nan 0.000 0.486 68 D N -0.444 120.061 120.400 0.175 0.000 2.144 68 D HA -0.171 4.468 4.640 -0.000 0.000 0.200 68 D C 2.530 178.801 176.300 -0.050 0.000 0.978 68 D CA 1.344 55.388 54.000 0.072 0.000 0.833 68 D CB -0.857 39.958 40.800 0.025 0.000 0.961 68 D HN 0.326 nan 8.370 nan 0.000 0.470 69 C N 0.741 119.980 119.300 -0.101 0.000 2.413 69 C HA -0.060 4.400 4.460 -0.000 0.000 0.276 69 C C 2.820 177.760 174.990 -0.082 0.000 1.236 69 C CA 1.118 60.073 59.018 -0.105 0.000 1.735 69 C CB -1.187 26.505 27.740 -0.081 0.000 2.031 69 C HN 0.455 nan 8.230 nan 0.000 0.474 70 G N 0.190 108.916 108.800 -0.124 0.000 2.418 70 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 70 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 70 G C 1.801 176.545 174.900 -0.260 0.000 1.158 70 G CA 1.183 46.182 45.100 -0.168 0.000 0.771 70 G HN 0.585 nan 8.290 nan 0.000 0.545 71 G N 0.670 109.310 108.800 -0.267 0.000 2.418 71 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.217 71 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.217 71 G C 1.469 176.328 174.900 -0.068 0.000 1.158 71 G CA 1.267 46.251 45.100 -0.193 0.000 0.771 71 G HN 0.322 nan 8.290 nan 0.000 0.545 72 D N 0.371 120.765 120.400 -0.009 0.000 2.144 72 D HA -0.035 4.604 4.640 -0.000 0.000 0.199 72 D C 2.552 178.897 176.300 0.076 0.000 0.984 72 D CA 0.423 54.479 54.000 0.093 0.000 0.834 72 D CB -0.177 40.614 40.800 -0.014 0.000 0.955 72 D HN 0.300 nan 8.370 nan 0.000 0.465 73 L N 0.031 121.265 121.223 0.018 0.000 2.291 73 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 73 L C 2.069 179.018 176.870 0.132 0.000 1.120 73 L CA 0.600 55.488 54.840 0.080 0.000 0.799 73 L CB -0.144 41.991 42.059 0.127 0.000 0.925 73 L HN -0.042 nan 8.230 nan 0.000 0.446 74 A N -0.338 122.486 122.820 0.006 0.000 2.251 74 A HA 0.207 4.526 4.320 -0.000 0.000 0.209 74 A C 1.022 178.613 177.584 0.011 0.000 1.187 74 A CA -0.096 51.909 52.037 -0.052 0.000 0.823 74 A CB -0.301 18.457 19.000 -0.403 0.000 0.846 74 A HN 0.247 nan 8.150 nan 0.000 0.486 75 I N 1.585 122.192 120.570 0.062 0.000 2.337 75 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 75 I C -0.699 175.470 176.117 0.086 0.000 1.046 75 I CA -0.286 61.056 61.300 0.070 0.000 1.324 75 I CB 1.400 39.465 38.000 0.109 0.000 1.409 75 I HN -0.144 nan 8.210 nan 0.000 0.494 76 V N 6.638 126.580 119.914 0.047 0.000 2.385 76 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 76 V C 0.483 176.591 176.094 0.024 0.000 1.043 76 V CA -0.399 61.928 62.300 0.045 0.000 0.906 76 V CB 0.525 32.370 31.823 0.036 0.000 0.995 76 V HN 0.867 nan 8.190 nan 0.000 0.467 77 E N 4.203 124.424 120.200 0.035 0.000 2.320 77 E HA -0.212 4.137 4.350 -0.000 0.000 0.234 77 E C 0.152 176.735 176.600 -0.028 0.000 1.183 77 E CA 0.131 56.539 56.400 0.014 0.000 0.713 77 E CB -0.696 29.009 29.700 0.007 0.000 1.226 77 E HN 0.791 nan 8.360 nan 0.000 0.382 78 Q N -0.990 118.771 119.800 -0.066 0.000 2.423 78 Q HA -0.278 4.062 4.340 -0.000 0.000 0.332 78 Q C 1.236 177.142 176.000 -0.157 0.000 1.355 78 Q CA 1.262 56.940 55.803 -0.209 0.000 0.947 78 Q CB -0.505 28.107 28.738 -0.209 0.000 1.189 78 Q HN 0.431 nan 8.270 nan 0.000 0.418 79 K N 0.769 121.104 120.400 -0.108 0.000 2.147 79 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 79 K C 1.239 177.783 176.600 -0.094 0.000 1.049 79 K CA 1.534 57.775 56.287 -0.076 0.000 0.936 79 K CB 0.071 32.542 32.500 -0.047 0.000 0.722 79 K HN 0.678 nan 8.250 nan 0.000 0.446 80 I N -2.892 117.596 120.570 -0.136 0.000 3.095 80 I HA 0.412 4.581 4.170 -0.000 0.000 0.310 80 I C -2.900 173.087 176.117 -0.217 0.000 1.196 80 I CA -2.978 58.245 61.300 -0.129 0.000 0.985 80 I CB 2.055 40.009 38.000 -0.076 0.000 1.250 80 I HN -0.324 nan 8.210 nan 0.000 0.446 81 P HA 0.125 nan 4.420 nan 0.000 0.268 81 P C -1.285 175.942 177.300 -0.122 0.000 1.205 81 P CA 0.398 63.395 63.100 -0.172 0.000 0.771 81 P CB 0.099 31.758 31.700 -0.069 0.000 0.858 82 Y N 1.502 121.798 120.300 -0.007 0.000 2.457 82 Y HA 0.075 4.625 4.550 -0.000 0.000 0.341 82 Y C 1.887 177.780 175.900 -0.013 0.000 1.240 82 Y CA 0.430 58.523 58.100 -0.011 0.000 1.437 82 Y CB 0.385 38.839 38.460 -0.010 0.000 1.328 82 Y HN 0.372 nan 8.280 nan 0.000 0.588 83 K N 0.574 121.076 120.400 0.171 0.000 2.276 83 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 83 K C -0.317 176.300 176.600 0.028 0.000 1.052 83 K CA 0.267 56.599 56.287 0.075 0.000 0.984 83 K CB 0.330 32.864 32.500 0.058 0.000 0.836 83 K HN 0.269 nan 8.250 nan 0.000 0.490 84 V N 3.461 123.371 119.914 -0.006 0.000 2.470 84 V HA 0.037 4.156 4.120 -0.000 0.000 0.276 84 V C 0.443 176.519 176.094 -0.030 0.000 1.040 84 V CA -0.072 62.180 62.300 -0.081 0.000 1.008 84 V CB 0.647 32.371 31.823 -0.165 0.000 0.990 84 V HN 0.358 nan 8.190 nan 0.000 0.477 85 T N 1.790 116.334 114.554 -0.016 0.000 2.930 85 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 85 T C 0.809 175.532 174.700 0.038 0.000 1.052 85 T CA -0.661 61.450 62.100 0.018 0.000 1.017 85 T CB 1.658 70.541 68.868 0.025 0.000 1.137 85 T HN 0.246 nan 8.240 nan 0.000 0.511 86 I N 1.652 122.246 120.570 0.041 0.000 2.423 86 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 86 I C 2.147 178.297 176.117 0.055 0.000 1.151 86 I CA 1.246 62.576 61.300 0.051 0.000 1.421 86 I CB -0.435 37.588 38.000 0.038 0.000 1.079 86 I HN 0.650 nan 8.210 nan 0.000 0.431 87 V N 0.447 120.388 119.914 0.045 0.000 2.392 87 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 87 V C 2.430 178.559 176.094 0.058 0.000 1.059 87 V CA 2.376 64.701 62.300 0.041 0.000 1.051 87 V CB -0.693 31.148 31.823 0.029 0.000 0.658 87 V HN 0.431 nan 8.190 nan 0.000 0.455 88 M N -1.038 118.610 119.600 0.081 0.000 2.319 88 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 88 M C 2.134 178.559 176.300 0.208 0.000 1.068 88 M CA 1.130 56.512 55.300 0.137 0.000 1.118 88 M CB -0.401 32.270 32.600 0.117 0.000 1.395 88 M HN 0.214 nan 8.290 nan 0.000 0.435 89 V N 0.800 120.828 119.914 0.189 0.000 2.358 89 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 89 V C 2.048 178.171 176.094 0.049 0.000 1.047 89 V CA 1.808 64.185 62.300 0.129 0.000 1.035 89 V CB -0.674 31.215 31.823 0.110 0.000 0.658 89 V HN 0.478 nan 8.190 nan 0.000 0.452 90 E N -0.055 120.175 120.200 0.050 0.000 2.153 90 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 90 E C 2.375 178.990 176.600 0.026 0.000 0.988 90 E CA 1.366 57.785 56.400 0.032 0.000 0.811 90 E CB -0.242 29.476 29.700 0.029 0.000 0.746 90 E HN 0.517 nan 8.360 nan 0.000 0.466 91 S N 0.575 116.294 115.700 0.032 0.000 2.368 91 S HA -0.142 4.327 4.470 -0.000 0.000 0.225 91 S C 1.914 176.517 174.600 0.005 0.000 1.030 91 S CA 0.689 58.902 58.200 0.021 0.000 0.999 91 S CB -0.034 63.183 63.200 0.029 0.000 0.844 91 S HN 0.076 nan 8.310 nan 0.000 0.459 92 L N 1.966 123.175 121.223 -0.023 0.000 2.017 92 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 92 L C 2.417 179.310 176.870 0.039 0.000 1.073 92 L CA 1.877 56.678 54.840 -0.065 0.000 0.745 92 L CB -1.136 40.813 42.059 -0.182 0.000 0.894 92 L HN 0.407 nan 8.230 nan 0.000 0.432 93 E N -1.086 119.129 120.200 0.025 0.000 2.118 93 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 93 E C 2.292 178.922 176.600 0.050 0.000 0.992 93 E CA 1.025 57.450 56.400 0.042 0.000 0.804 93 E CB -0.148 29.567 29.700 0.025 0.000 0.741 93 E HN 0.436 nan 8.360 nan 0.000 0.458 94 R N 0.928 121.450 120.500 0.036 0.000 2.075 94 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 94 R C 2.231 178.542 176.300 0.019 0.000 1.126 94 R CA 1.106 57.219 56.100 0.020 0.000 0.963 94 R CB -0.089 30.216 30.300 0.009 0.000 0.858 94 R HN 0.072 nan 8.270 nan 0.000 0.435 95 K N 0.410 120.852 120.400 0.069 0.000 2.097 95 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 95 K C 2.079 178.786 176.600 0.179 0.000 1.050 95 K CA 1.001 57.349 56.287 0.102 0.000 0.938 95 K CB -0.076 32.625 32.500 0.335 0.000 0.718 95 K HN 0.136 nan 8.250 nan 0.000 0.442 96 I N 1.757 122.470 120.570 0.239 0.000 2.127 96 I HA -0.327 3.842 4.170 -0.000 0.000 0.241 96 I C 1.788 177.979 176.117 0.123 0.000 1.075 96 I CA 1.371 62.802 61.300 0.218 0.000 1.334 96 I CB -0.335 37.766 38.000 0.168 0.000 1.040 96 I HN 0.180 nan 8.210 nan 0.000 0.405 97 D N 0.712 121.151 120.400 0.064 0.000 2.123 97 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 97 D C 2.168 178.466 176.300 -0.004 0.000 0.992 97 D CA 1.025 55.043 54.000 0.030 0.000 0.833 97 D CB -0.411 40.397 40.800 0.012 0.000 0.954 97 D HN 0.190 nan 8.370 nan 0.000 0.455 98 L N 0.359 121.540 121.223 -0.071 0.000 2.013 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 98 L C 2.131 178.890 176.870 -0.186 0.000 1.073 98 L CA 1.851 56.581 54.840 -0.182 0.000 0.753 98 L CB -0.932 40.924 42.059 -0.339 0.000 0.890 98 L HN 0.056 nan 8.230 nan 0.000 0.432 99 Y N -0.218 120.094 120.300 0.019 0.000 2.314 99 Y HA -0.084 4.465 4.550 -0.000 0.000 0.293 99 Y C 2.621 178.512 175.900 -0.015 0.000 1.129 99 Y CA 0.804 58.897 58.100 -0.013 0.000 1.201 99 Y CB -0.408 38.015 38.460 -0.062 0.000 0.999 99 Y HN 0.138 nan 8.280 nan 0.000 0.541 100 I N -0.270 120.381 120.570 0.135 0.000 2.394 100 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 100 I C 2.350 178.503 176.117 0.060 0.000 1.136 100 I CA 1.466 62.821 61.300 0.092 0.000 1.425 100 I CB -0.113 37.936 38.000 0.082 0.000 1.079 100 I HN 0.130 nan 8.210 nan 0.000 0.425 101 E N 1.343 121.567 120.200 0.041 0.000 2.072 101 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 101 E C 2.007 178.623 176.600 0.027 0.000 0.985 101 E CA 1.491 57.903 56.400 0.020 0.000 0.801 101 E CB -0.070 29.628 29.700 -0.004 0.000 0.750 101 E HN 0.442 nan 8.360 nan 0.000 0.452 102 E N -0.188 120.040 120.200 0.046 0.000 2.072 102 E HA -0.017 4.332 4.350 -0.000 0.000 0.190 102 E C 0.336 176.968 176.600 0.053 0.000 0.982 102 E CA 0.586 57.021 56.400 0.058 0.000 0.803 102 E CB -0.158 29.610 29.700 0.112 0.000 0.755 102 E HN 0.272 nan 8.360 nan 0.000 0.453 103 A N 2.382 125.238 122.820 0.059 0.000 2.425 103 A HA 0.213 4.533 4.320 -0.000 0.000 0.242 103 A C -2.091 175.507 177.584 0.023 0.000 1.077 103 A CA -1.066 50.989 52.037 0.030 0.000 0.781 103 A CB -0.195 18.811 19.000 0.009 0.000 1.020 103 A HN 0.214 nan 8.150 nan 0.000 0.494 104 P HA 0.161 nan 4.420 nan 0.000 0.271 104 P C -2.559 174.753 177.300 0.019 0.000 1.233 104 P CA -0.904 62.205 63.100 0.015 0.000 0.789 104 P CB -0.596 31.111 31.700 0.012 0.000 0.951 105 P HA 0.055 nan 4.420 nan 0.000 0.265 105 P C -0.717 176.597 177.300 0.023 0.000 1.193 105 P CA 0.153 63.264 63.100 0.019 0.000 0.765 105 P CB 0.355 32.062 31.700 0.012 0.000 0.823 106 L N 3.059 124.298 121.223 0.027 0.000 2.325 106 L HA 0.297 4.637 4.340 -0.000 0.000 0.281 106 L C 0.656 177.526 176.870 0.001 0.000 1.004 106 L CA 0.317 55.176 54.840 0.032 0.000 0.823 106 L CB 1.206 43.310 42.059 0.075 0.000 1.236 106 L HN 0.362 nan 8.230 nan 0.000 0.415 107 E N 4.139 124.333 120.200 -0.010 0.000 2.641 107 E HA 0.299 4.648 4.350 -0.000 0.000 0.224 107 E C -0.471 176.091 176.600 -0.063 0.000 0.951 107 E CA -0.298 56.079 56.400 -0.037 0.000 1.102 107 E CB 0.875 30.566 29.700 -0.016 0.000 1.091 107 E HN 0.386 nan 8.360 nan 0.000 0.507 108 R N 0.121 120.592 120.500 -0.049 0.000 2.774 108 R HA 0.377 4.717 4.340 -0.000 0.000 0.272 108 R C -0.789 175.499 176.300 -0.021 0.000 1.000 108 R CA -0.853 55.227 56.100 -0.033 0.000 0.906 108 R CB 0.561 30.906 30.300 0.075 0.000 1.227 108 R HN -0.126 nan 8.270 nan 0.000 0.468 109 F N 1.803 121.831 119.950 0.131 0.000 2.496 109 F HA 0.292 4.819 4.527 -0.001 0.000 0.344 109 F C 1.329 177.205 175.800 0.126 0.000 1.155 109 F CA 0.072 58.133 58.000 0.102 0.000 1.302 109 F CB 0.410 39.424 39.000 0.024 0.000 1.159 109 F HN 0.336 nan 8.300 nan 0.000 0.595 110 I N 0.237 121.000 120.570 0.322 0.000 2.828 110 I HA 0.487 4.656 4.170 -0.000 0.000 0.302 110 I C -1.271 174.908 176.117 0.104 0.000 1.101 110 I CA -1.432 59.986 61.300 0.197 0.000 1.031 110 I CB 1.625 39.722 38.000 0.161 0.000 1.231 110 I HN 0.089 nan 8.210 nan 0.000 0.427 111 L N 5.160 126.407 121.223 0.039 0.000 2.453 111 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 111 L C -1.957 174.817 176.870 -0.160 0.000 1.182 111 L CA -1.183 53.630 54.840 -0.046 0.000 0.858 111 L CB -0.501 41.546 42.059 -0.021 0.000 1.120 111 L HN 0.509 nan 8.230 nan 0.000 0.474 112 P HA 0.423 nan 4.420 nan 0.000 0.281 112 P C -0.009 177.087 177.300 -0.340 0.000 1.286 112 P CA 0.070 62.743 63.100 -0.713 0.000 0.772 112 P CB 1.383 32.721 31.700 -0.603 0.000 0.862 113 G N 1.338 110.026 108.800 -0.186 0.000 2.403 113 G HA2 0.443 4.403 3.960 -0.000 0.000 0.223 113 G HA3 0.443 4.403 3.960 -0.000 0.000 0.223 113 G C -0.132 174.784 174.900 0.028 0.000 1.287 113 G CA 0.751 45.842 45.100 -0.015 0.000 0.982 113 G HN 0.777 nan 8.290 nan 0.000 0.471 114 G N -0.835 107.970 108.800 0.009 0.000 3.110 114 G HA2 0.284 4.244 3.960 -0.000 0.000 0.238 114 G HA3 0.284 4.244 3.960 -0.000 0.000 0.238 114 G C 0.881 175.783 174.900 0.003 0.000 1.647 114 G CA 1.137 46.242 45.100 0.008 0.000 1.146 114 G HN 2.511 nan 8.290 nan 0.000 0.545 115 S N 0.811 116.507 115.700 -0.007 0.000 2.632 115 S HA 0.611 5.081 4.470 -0.000 0.000 0.267 115 S C 0.960 175.539 174.600 -0.034 0.000 1.276 115 S CA 0.758 58.945 58.200 -0.021 0.000 0.998 115 S CB 2.130 65.309 63.200 -0.036 0.000 0.953 115 S HN 0.669 nan 8.310 nan 0.000 0.547 116 E N 0.854 121.028 120.200 -0.043 0.000 2.085 116 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 116 E C 2.296 178.835 176.600 -0.102 0.000 0.994 116 E CA 1.294 57.662 56.400 -0.054 0.000 0.801 116 E CB -0.429 29.236 29.700 -0.058 0.000 0.743 116 E HN 0.806 nan 8.360 nan 0.000 0.453 117 A N 1.356 124.084 122.820 -0.153 0.000 1.858 117 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 117 A C 2.393 179.862 177.584 -0.192 0.000 1.190 117 A CA 1.821 53.724 52.037 -0.223 0.000 0.617 117 A CB -0.767 18.026 19.000 -0.346 0.000 0.827 117 A HN 0.320 nan 8.150 nan 0.000 0.443 118 A N -0.175 122.545 122.820 -0.166 0.000 1.908 118 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 118 A C 2.520 180.081 177.584 -0.039 0.000 1.181 118 A CA 2.307 54.255 52.037 -0.147 0.000 0.627 118 A CB -1.089 17.855 19.000 -0.094 0.000 0.818 118 A HN 1.117 nan 8.150 nan 0.000 0.445 119 A N -0.187 122.645 122.820 0.020 0.000 1.883 119 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 119 A C 2.450 180.069 177.584 0.059 0.000 1.186 119 A CA 2.710 54.793 52.037 0.077 0.000 0.624 119 A CB -1.509 17.515 19.000 0.040 0.000 0.822 119 A HN 0.782 nan 8.150 nan 0.000 0.444 120 T N -1.723 112.837 114.554 0.010 0.000 2.867 120 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 120 T C 1.734 176.439 174.700 0.009 0.000 1.057 120 T CA 1.261 63.386 62.100 0.041 0.000 1.136 120 T CB -0.357 68.515 68.868 0.007 0.000 0.874 120 T HN 0.208 nan 8.240 nan 0.000 0.466 121 I N 1.439 121.969 120.570 -0.067 0.000 2.252 121 I HA -0.118 4.051 4.170 -0.000 0.000 0.245 121 I C 2.669 178.721 176.117 -0.108 0.000 1.102 121 I CA 1.305 62.535 61.300 -0.117 0.000 1.385 121 I CB -1.267 36.590 38.000 -0.237 0.000 1.064 121 I HN 0.343 nan 8.210 nan 0.000 0.414 122 H N 0.499 119.537 119.070 -0.054 0.000 2.387 122 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 122 H C 2.447 177.751 175.328 -0.040 0.000 1.090 122 H CA 1.365 57.398 56.048 -0.026 0.000 1.332 122 H CB 0.073 29.822 29.762 -0.023 0.000 1.386 122 H HN 0.300 nan 8.280 nan 0.000 0.516 123 I N 0.294 120.890 120.570 0.044 0.000 2.202 123 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 123 I C 2.824 178.838 176.117 -0.172 0.000 1.091 123 I CA 0.910 62.149 61.300 -0.101 0.000 1.368 123 I CB -0.346 37.537 38.000 -0.195 0.000 1.058 123 I HN 0.139 nan 8.210 nan 0.000 0.410 124 A N 0.960 123.716 122.820 -0.108 0.000 1.908 124 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 124 A C 2.444 180.028 177.584 0.001 0.000 1.181 124 A CA 2.039 54.059 52.037 -0.028 0.000 0.627 124 A CB -0.761 18.274 19.000 0.057 0.000 0.818 124 A HN 0.390 nan 8.150 nan 0.000 0.445 125 R N -0.267 120.242 120.500 0.015 0.000 2.096 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 125 R C 2.345 178.669 176.300 0.040 0.000 1.139 125 R CA 2.551 58.680 56.100 0.048 0.000 0.952 125 R CB -0.748 29.608 30.300 0.094 0.000 0.854 125 R HN 0.659 nan 8.270 nan 0.000 0.436 126 T N -2.058 112.510 114.554 0.023 0.000 2.867 126 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 126 T C 1.928 176.621 174.700 -0.011 0.000 1.057 126 T CA 1.272 63.374 62.100 0.003 0.000 1.136 126 T CB -0.280 68.580 68.868 -0.014 0.000 0.874 126 T HN 0.091 nan 8.240 nan 0.000 0.466 127 V N 1.098 120.996 119.914 -0.027 0.000 2.548 127 V HA -0.048 4.072 4.120 -0.000 0.000 0.249 127 V C 2.902 179.013 176.094 0.029 0.000 1.055 127 V CA 0.929 63.228 62.300 -0.001 0.000 1.065 127 V CB -0.518 31.311 31.823 0.010 0.000 0.681 127 V HN 0.379 nan 8.190 nan 0.000 0.462 128 V N 0.078 120.014 119.914 0.037 0.000 2.427 128 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 128 V C 2.585 178.699 176.094 0.034 0.000 1.051 128 V CA 1.954 64.284 62.300 0.050 0.000 1.048 128 V CB -0.729 31.128 31.823 0.058 0.000 0.666 128 V HN 0.471 nan 8.190 nan 0.000 0.456 129 R N -0.324 120.190 120.500 0.023 0.000 2.115 129 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 129 R C 2.481 178.785 176.300 0.007 0.000 1.111 129 R CA 1.462 57.569 56.100 0.012 0.000 0.976 129 R CB -0.325 29.978 30.300 0.005 0.000 0.870 129 R HN 0.430 nan 8.270 nan 0.000 0.445 130 R N 0.709 121.213 120.500 0.006 0.000 2.092 130 R HA -0.057 4.282 4.340 -0.000 0.000 0.231 130 R C 2.067 178.370 176.300 0.005 0.000 1.119 130 R CA 1.413 57.513 56.100 0.001 0.000 0.970 130 R CB -0.171 30.130 30.300 0.000 0.000 0.864 130 R HN 0.193 nan 8.270 nan 0.000 0.440 131 A N 0.790 123.619 122.820 0.016 0.000 1.930 131 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 131 A C 2.035 179.629 177.584 0.017 0.000 1.175 131 A CA 1.565 53.614 52.037 0.019 0.000 0.627 131 A CB -0.581 18.442 19.000 0.039 0.000 0.815 131 A HN 0.615 nan 8.150 nan 0.000 0.443 132 E N -0.083 120.129 120.200 0.019 0.000 2.110 132 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 132 E C 2.203 178.806 176.600 0.005 0.000 0.988 132 E CA 1.140 57.550 56.400 0.016 0.000 0.804 132 E CB -0.113 29.596 29.700 0.015 0.000 0.745 132 E HN 0.609 nan 8.360 nan 0.000 0.458 133 R N 0.007 120.507 120.500 -0.000 0.000 2.081 133 R HA -0.055 4.284 4.340 -0.000 0.000 0.235 133 R C 2.624 178.919 176.300 -0.009 0.000 1.131 133 R CA 1.420 57.517 56.100 -0.006 0.000 0.960 133 R CB -0.235 30.060 30.300 -0.009 0.000 0.856 133 R HN 0.079 nan 8.270 nan 0.000 0.436 134 S N 1.008 116.702 115.700 -0.011 0.000 2.383 134 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 134 S C 1.970 176.561 174.600 -0.015 0.000 1.026 134 S CA 0.941 59.130 58.200 -0.019 0.000 0.981 134 S CB -0.106 63.076 63.200 -0.029 0.000 0.818 134 S HN 0.221 nan 8.310 nan 0.000 0.472 135 I N 0.891 121.458 120.570 -0.006 0.000 2.315 135 I HA -0.109 4.060 4.170 -0.000 0.000 0.248 135 I C 2.091 178.206 176.117 -0.004 0.000 1.117 135 I CA 0.721 62.019 61.300 -0.002 0.000 1.404 135 I CB -0.398 37.605 38.000 0.006 0.000 1.071 135 I HN 0.138 nan 8.210 nan 0.000 0.419 136 V N 0.293 120.205 119.914 -0.004 0.000 2.343 136 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 136 V C 2.526 178.617 176.094 -0.006 0.000 1.051 136 V CA 2.182 64.479 62.300 -0.004 0.000 1.036 136 V CB -0.532 31.288 31.823 -0.004 0.000 0.654 136 V HN 0.384 nan 8.190 nan 0.000 0.451 137 S N 0.014 115.709 115.700 -0.008 0.000 2.368 137 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 137 S C 1.877 176.472 174.600 -0.008 0.000 1.029 137 S CA 1.618 59.812 58.200 -0.010 0.000 0.988 137 S CB -0.415 62.776 63.200 -0.014 0.000 0.838 137 S HN 0.452 nan 8.310 nan 0.000 0.462 138 L N 2.083 123.300 121.223 -0.009 0.000 2.012 138 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 138 L C 2.392 179.262 176.870 0.001 0.000 1.073 138 L CA 1.947 56.784 54.840 -0.005 0.000 0.748 138 L CB -0.824 41.233 42.059 -0.003 0.000 0.891 138 L HN 0.313 nan 8.230 nan 0.000 0.431 139 Q N -0.623 119.177 119.800 -0.000 0.000 2.297 139 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 139 Q C 1.906 177.908 176.000 0.004 0.000 0.981 139 Q CA 1.544 57.348 55.803 0.001 0.000 0.876 139 Q CB -0.016 28.721 28.738 -0.003 0.000 0.921 139 Q HN 0.559 nan 8.270 nan 0.000 0.446 140 K N -0.346 120.054 120.400 0.001 0.000 2.366 140 K HA -0.064 4.255 4.320 -0.000 0.000 0.198 140 K C 1.361 177.963 176.600 0.003 0.000 1.044 140 K CA 0.898 57.186 56.287 0.002 0.000 0.973 140 K CB 0.275 32.775 32.500 -0.001 0.000 0.767 140 K HN 0.308 nan 8.250 nan 0.000 0.475 141 E N -0.003 120.200 120.200 0.004 0.000 2.206 141 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 141 E C 0.461 177.068 176.600 0.012 0.000 0.935 141 E CA 0.330 56.734 56.400 0.006 0.000 0.875 141 E CB 0.929 30.631 29.700 0.004 0.000 0.841 141 E HN 0.052 nan 8.360 nan 0.000 0.477 142 V N -1.334 118.590 119.914 0.016 0.000 3.167 142 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 142 V C -0.728 175.384 176.094 0.030 0.000 1.207 142 V CA -1.321 60.995 62.300 0.025 0.000 1.059 142 V CB 1.912 33.754 31.823 0.032 0.000 1.079 142 V HN -0.151 nan 8.190 nan 0.000 0.446 143 K N 1.870 122.296 120.400 0.043 0.000 2.298 143 K HA 0.554 4.874 4.320 -0.000 0.000 0.280 143 K C -0.639 176.003 176.600 0.070 0.000 1.032 143 K CA -0.041 56.279 56.287 0.055 0.000 0.958 143 K CB 0.755 33.296 32.500 0.070 0.000 0.978 143 K HN 0.929 nan 8.250 nan 0.000 0.472 144 I N -0.325 120.268 120.570 0.038 0.000 3.264 144 I HA 0.399 4.569 4.170 -0.000 0.000 0.315 144 I C -0.554 175.465 176.117 -0.163 0.000 1.154 144 I CA -1.224 60.063 61.300 -0.022 0.000 0.962 144 I CB 1.642 39.613 38.000 -0.049 0.000 1.265 144 I HN 0.391 nan 8.210 nan 0.000 0.463 145 N N 2.133 120.514 118.700 -0.531 0.000 2.402 145 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 145 N C 0.506 175.830 175.510 -0.310 0.000 1.167 145 N CA 0.330 52.918 53.050 -0.770 0.000 0.949 145 N CB 0.364 38.020 38.487 -1.385 0.000 1.212 145 N HN 0.704 nan 8.380 nan 0.000 0.493 146 E N 1.935 122.041 120.200 -0.157 0.000 2.267 146 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 146 E C 1.310 177.877 176.600 -0.055 0.000 0.998 146 E CA 0.908 57.264 56.400 -0.074 0.000 0.830 146 E CB 0.212 29.894 29.700 -0.030 0.000 0.751 146 E HN 0.469 nan 8.360 nan 0.000 0.491 147 V N 0.720 120.591 119.914 -0.072 0.000 2.490 147 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 147 V C 2.277 178.374 176.094 0.006 0.000 1.061 147 V CA 1.144 63.431 62.300 -0.021 0.000 1.064 147 V CB -0.342 31.466 31.823 -0.024 0.000 0.670 147 V HN 0.146 nan 8.190 nan 0.000 0.461 148 V N -0.236 119.643 119.914 -0.057 0.000 2.343 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 148 V C 2.365 178.493 176.094 0.056 0.000 1.051 148 V CA 2.016 64.306 62.300 -0.017 0.000 1.036 148 V CB -0.533 31.237 31.823 -0.088 0.000 0.654 148 V HN 0.512 nan 8.190 nan 0.000 0.451 149 L N 0.189 121.422 121.223 0.016 0.000 2.046 149 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 149 L C 2.357 179.254 176.870 0.045 0.000 1.077 149 L CA 1.936 56.792 54.840 0.027 0.000 0.747 149 L CB -0.744 41.317 42.059 0.003 0.000 0.896 149 L HN 0.230 nan 8.230 nan 0.000 0.432 150 K N -1.821 118.608 120.400 0.048 0.000 2.097 150 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 150 K C 2.135 178.774 176.600 0.065 0.000 1.050 150 K CA 1.790 58.105 56.287 0.047 0.000 0.938 150 K CB -0.466 32.060 32.500 0.044 0.000 0.718 150 K HN 0.354 nan 8.250 nan 0.000 0.442 151 Y N 1.737 122.032 120.300 -0.009 0.000 2.114 151 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 151 Y C 2.112 178.016 175.900 0.007 0.000 1.143 151 Y CA 1.558 59.656 58.100 -0.004 0.000 1.135 151 Y CB -0.231 38.222 38.460 -0.011 0.000 0.980 151 Y HN -0.094 nan 8.280 nan 0.000 0.499 152 V N -0.409 119.601 119.914 0.160 0.000 2.490 152 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 152 V C 2.189 178.278 176.094 -0.008 0.000 1.061 152 V CA 2.265 64.612 62.300 0.079 0.000 1.064 152 V CB -1.123 30.766 31.823 0.110 0.000 0.670 152 V HN 0.625 nan 8.190 nan 0.000 0.461 153 N N 1.009 119.706 118.700 -0.005 0.000 2.084 153 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 153 N C 2.051 177.540 175.510 -0.034 0.000 1.030 153 N CA 1.803 54.846 53.050 -0.012 0.000 0.849 153 N CB -0.172 38.313 38.487 -0.002 0.000 1.012 153 N HN 0.412 nan 8.380 nan 0.000 0.423 154 R N 0.787 121.243 120.500 -0.074 0.000 2.090 154 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 154 R C 2.174 178.423 176.300 -0.086 0.000 1.110 154 R CA 0.237 56.289 56.100 -0.079 0.000 0.973 154 R CB -1.253 28.977 30.300 -0.116 0.000 0.869 154 R HN 0.300 nan 8.270 nan 0.000 0.440 155 L N 1.699 122.802 121.223 -0.200 0.000 2.079 155 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 155 L C 2.206 179.104 176.870 0.048 0.000 1.081 155 L CA 2.187 56.945 54.840 -0.137 0.000 0.752 155 L CB -0.759 41.169 42.059 -0.218 0.000 0.896 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 S N -1.814 113.904 115.700 0.030 0.000 2.402 156 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 156 S C 1.689 176.346 174.600 0.095 0.000 1.021 156 S CA 1.073 59.310 58.200 0.062 0.000 0.974 156 S CB -0.697 62.525 63.200 0.036 0.000 0.800 156 S HN 0.509 nan 8.310 nan 0.000 0.484 157 D N 0.477 120.926 120.400 0.082 0.000 2.149 157 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 157 D C 1.601 177.996 176.300 0.159 0.000 0.972 157 D CA 1.086 55.151 54.000 0.110 0.000 0.835 157 D CB -0.523 40.319 40.800 0.070 0.000 0.966 157 D HN 0.599 nan 8.370 nan 0.000 0.476 158 Y N 1.561 121.882 120.300 0.035 0.000 2.145 158 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 158 Y C 2.115 178.013 175.900 -0.002 0.000 1.145 158 Y CA 1.329 59.450 58.100 0.034 0.000 1.148 158 Y CB -0.387 38.068 38.460 -0.007 0.000 0.981 158 Y HN -0.112 nan 8.280 nan 0.000 0.507 159 L N -1.140 120.080 121.223 -0.004 0.000 2.083 159 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 159 L C 2.345 179.084 176.870 -0.217 0.000 1.083 159 L CA 1.518 56.276 54.840 -0.137 0.000 0.752 159 L CB -0.768 41.297 42.059 0.011 0.000 0.899 159 L HN 0.301 nan 8.230 nan 0.000 0.433 160 F N 0.890 120.722 119.950 -0.196 0.000 2.134 160 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 160 F C 2.439 178.113 175.800 -0.210 0.000 1.097 160 F CA 1.256 59.148 58.000 -0.179 0.000 1.264 160 F CB -0.256 38.722 39.000 -0.037 0.000 1.001 160 F HN -0.006 nan 8.300 nan 0.000 0.479 161 A N 1.162 123.908 122.820 -0.124 0.000 1.877 161 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 161 A C 2.230 179.567 177.584 -0.412 0.000 1.186 161 A CA 2.060 53.981 52.037 -0.194 0.000 0.620 161 A CB -1.516 17.464 19.000 -0.033 0.000 0.822 161 A HN 0.627 nan 8.150 nan 0.000 0.443 162 I N -2.899 117.283 120.570 -0.646 0.000 2.676 162 I HA 0.055 4.225 4.170 -0.000 0.000 0.259 162 I C 2.334 178.142 176.117 -0.515 0.000 1.194 162 I CA 1.129 61.986 61.300 -0.738 0.000 1.473 162 I CB -0.467 36.978 38.000 -0.925 0.000 1.096 162 I HN 0.177 nan 8.210 nan 0.000 0.443 163 A N 2.217 124.715 122.820 -0.535 0.000 1.877 163 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 163 A C 2.519 179.871 177.584 -0.385 0.000 1.186 163 A CA 1.566 53.290 52.037 -0.521 0.000 0.620 163 A CB -0.611 17.854 19.000 -0.891 0.000 0.822 163 A HN 0.460 nan 8.150 nan 0.000 0.443 164 R N -0.788 119.455 120.500 -0.428 0.000 2.092 164 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 164 R C 1.994 178.194 176.300 -0.167 0.000 1.119 164 R CA 1.296 57.227 56.100 -0.281 0.000 0.970 164 R CB -0.494 29.611 30.300 -0.324 0.000 0.864 164 R HN 0.395 nan 8.270 nan 0.000 0.440 165 V N 1.426 121.229 119.914 -0.185 0.000 2.358 165 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 165 V C 2.247 178.327 176.094 -0.023 0.000 1.047 165 V CA 1.578 63.826 62.300 -0.086 0.000 1.035 165 V CB -0.320 31.432 31.823 -0.118 0.000 0.658 165 V HN 0.253 nan 8.190 nan 0.000 0.452 166 I N 0.405 120.927 120.570 -0.080 0.000 2.163 166 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 166 I C 2.419 178.564 176.117 0.047 0.000 1.085 166 I CA 1.566 62.870 61.300 0.008 0.000 1.347 166 I CB -0.524 37.335 38.000 -0.235 0.000 1.044 166 I HN 0.358 nan 8.210 nan 0.000 0.408 167 N N 1.050 119.731 118.700 -0.032 0.000 2.120 167 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 167 N C 1.899 177.422 175.510 0.021 0.000 1.024 167 N CA 1.670 54.716 53.050 -0.006 0.000 0.852 167 N CB -0.414 38.056 38.487 -0.028 0.000 1.003 167 N HN 0.368 nan 8.380 nan 0.000 0.424 168 A N 1.537 124.364 122.820 0.011 0.000 1.908 168 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 168 A C 2.209 179.815 177.584 0.036 0.000 1.181 168 A CA 1.263 53.311 52.037 0.019 0.000 0.627 168 A CB -0.460 18.547 19.000 0.011 0.000 0.818 168 A HN 0.262 nan 8.150 nan 0.000 0.445 169 R N -1.308 119.233 120.500 0.068 0.000 2.148 169 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 169 R C 0.752 177.089 176.300 0.063 0.000 1.103 169 R CA 0.767 56.899 56.100 0.053 0.000 0.983 169 R CB -0.214 30.125 30.300 0.065 0.000 0.874 169 R HN 0.339 nan 8.270 nan 0.000 0.451 170 L N 0.816 122.105 121.223 0.111 0.000 2.628 170 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 170 L C 0.256 177.155 176.870 0.048 0.000 1.137 170 L CA 0.856 55.754 54.840 0.097 0.000 0.909 170 L CB -0.571 41.562 42.059 0.123 0.000 1.137 170 L HN 0.172 nan 8.230 nan 0.000 0.470 171 Q N -0.896 118.924 119.800 0.034 0.000 2.475 171 Q HA -0.172 4.168 4.340 -0.000 0.000 0.280 171 Q C -0.314 175.697 176.000 0.019 0.000 1.234 171 Q CA 0.212 56.027 55.803 0.020 0.000 0.873 171 Q CB -1.722 27.024 28.738 0.015 0.000 1.256 171 Q HN 0.169 nan 8.270 nan 0.000 0.475 172 V N 1.462 121.388 119.914 0.020 0.000 2.350 172 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 172 V C 0.501 176.601 176.094 0.010 0.000 1.028 172 V CA -0.540 61.769 62.300 0.014 0.000 0.860 172 V CB 1.563 33.394 31.823 0.013 0.000 0.990 172 V HN 0.039 nan 8.190 nan 0.000 0.453 173 K N 2.908 123.315 120.400 0.011 0.000 2.270 173 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 173 K C -0.156 176.451 176.600 0.013 0.000 1.023 173 K CA -0.412 55.882 56.287 0.012 0.000 0.955 173 K CB 0.788 33.296 32.500 0.014 0.000 0.975 173 K HN 0.586 nan 8.250 nan 0.000 0.471 174 D N 0.931 121.340 120.400 0.014 0.000 2.382 174 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 174 D C -0.271 176.049 176.300 0.033 0.000 1.146 174 D CA -0.059 53.954 54.000 0.022 0.000 0.897 174 D CB 0.902 41.719 40.800 0.028 0.000 1.197 174 D HN -0.017 nan 8.370 nan 0.000 0.432 175 V N 2.514 122.452 119.914 0.041 0.000 2.334 175 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 175 V C 0.354 176.498 176.094 0.083 0.000 1.016 175 V CA -0.677 61.653 62.300 0.051 0.000 0.832 175 V CB 1.049 32.896 31.823 0.040 0.000 0.999 175 V HN 0.341 nan 8.190 nan 0.000 0.439 176 E N 3.070 123.326 120.200 0.093 0.000 2.354 176 E HA 0.165 4.515 4.350 -0.000 0.000 0.269 176 E C -0.544 176.172 176.600 0.194 0.000 1.036 176 E CA -0.596 55.888 56.400 0.139 0.000 0.876 176 E CB 0.879 30.642 29.700 0.105 0.000 1.009 176 E HN 0.599 nan 8.360 nan 0.000 0.416 177 Y N 4.126 124.481 120.300 0.092 0.000 2.895 177 Y HA -0.139 4.412 4.550 0.000 0.000 0.334 177 Y C 1.072 177.007 175.900 0.058 0.000 1.261 177 Y CA -0.337 57.812 58.100 0.082 0.000 1.560 177 Y CB 0.066 38.608 38.460 0.138 0.000 1.253 177 Y HN 0.512 nan 8.280 nan 0.000 0.582 178 N N 3.586 122.293 118.700 0.010 0.000 2.609 178 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 178 N C -0.165 175.155 175.510 -0.316 0.000 1.157 178 N CA 0.747 53.721 53.050 -0.128 0.000 0.918 178 N CB -0.130 38.329 38.487 -0.047 0.000 0.978 178 N HN 0.332 nan 8.380 nan 0.000 0.448 179 R N 1.277 121.328 120.500 -0.749 0.000 2.891 179 R HA 0.123 4.463 4.340 -0.000 0.000 0.248 179 R C 0.808 176.911 176.300 -0.327 0.000 1.439 179 R CA 0.085 55.834 56.100 -0.585 0.000 1.288 179 R CB -0.616 29.172 30.300 -0.853 0.000 1.212 179 R HN 0.437 nan 8.270 nan 0.000 0.605 180 S N 0.190 115.787 115.700 -0.172 0.000 2.462 180 S HA -0.205 4.265 4.470 -0.000 0.000 0.243 180 S C 1.613 176.190 174.600 -0.039 0.000 1.003 180 S CA 1.134 59.289 58.200 -0.075 0.000 0.970 180 S CB 0.071 63.241 63.200 -0.050 0.000 0.762 180 S HN 0.491 nan 8.310 nan 0.000 0.510 181 A N 0.657 123.449 122.820 -0.045 0.000 2.238 181 A HA 0.535 4.855 4.320 -0.000 0.000 0.210 181 A C 1.002 178.599 177.584 0.021 0.000 1.179 181 A CA -0.121 51.909 52.037 -0.012 0.000 0.827 181 A CB -0.174 18.817 19.000 -0.015 0.000 0.856 181 A HN 0.366 nan 8.150 nan 0.000 0.488 182 V N 0.000 119.940 119.914 0.043 0.000 2.409 182 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 182 V CA 0.000 62.385 62.300 0.142 0.000 1.235 182 V CB 0.000 31.999 31.823 0.294 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556