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 3ofk_1_B DATA FIRST_RESID 4 DATA SEQUENCE DNTYQSLERE LANDDPWRLD DNPFERERHT QLLRLSLSSG AVSNGLEIGC DATA SEQUENCE AAGAFTEKLA PHCKRLTVID VMPRAIGRAC QRTKRWSHIS WAATDILQFS DATA SEQUENCE TAELFDLIVV AEVLYYLEDM TQMRTAIDNM VKMLAPGGHL VFGSARDATC DATA SEQUENCE RRWGHVAGAE TVITILTEAL TEVERVQCQG QSADEDCLLA RFRNPE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.305 176.300 0.009 0.000 2.045 4 D CA 0.000 54.009 54.000 0.014 0.000 0.868 4 D CB 0.000 40.808 40.800 0.014 0.000 0.688 5 N N -0.458 118.244 118.700 0.002 0.000 2.294 5 N HA 0.132 4.872 4.740 0.000 0.000 0.248 5 N C 0.892 176.346 175.510 -0.094 0.000 1.300 5 N CA -0.019 53.003 53.050 -0.046 0.000 0.925 5 N CB -0.026 38.435 38.487 -0.043 0.000 1.188 5 N HN 0.177 nan 8.380 nan 0.000 0.512 6 T N -0.726 113.680 114.554 -0.247 0.000 2.788 6 T HA -0.121 4.229 4.350 0.000 0.000 0.268 6 T C 1.247 175.837 174.700 -0.183 0.000 1.044 6 T CA 1.390 63.364 62.100 -0.211 0.000 1.139 6 T CB -0.636 68.068 68.868 -0.273 0.000 0.867 6 T HN 0.502 nan 8.240 nan 0.000 0.454 7 Y N 1.452 121.777 120.300 0.040 0.000 2.220 7 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 7 Y C 2.873 178.775 175.900 0.003 0.000 1.129 7 Y CA 0.531 58.638 58.100 0.012 0.000 1.161 7 Y CB -0.381 38.087 38.460 0.014 0.000 0.997 7 Y HN 0.200 nan 8.280 nan 0.000 0.522 8 Q N 0.092 119.971 119.800 0.131 0.000 2.135 8 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 8 Q C 2.341 178.358 176.000 0.029 0.000 0.981 8 Q CA 2.011 57.854 55.803 0.067 0.000 0.856 8 Q CB -0.174 28.593 28.738 0.049 0.000 0.902 8 Q HN 0.387 nan 8.270 nan 0.000 0.425 9 S N 0.722 116.436 115.700 0.024 0.000 2.371 9 S HA -0.045 4.425 4.470 0.000 0.000 0.224 9 S C 1.951 176.541 174.600 -0.017 0.000 1.029 9 S CA 0.722 58.928 58.200 0.010 0.000 0.978 9 S CB -0.194 63.038 63.200 0.054 0.000 0.833 9 S HN 0.251 nan 8.310 nan 0.000 0.466 10 L N 1.280 122.507 121.223 0.008 0.000 2.079 10 L HA -0.156 4.184 4.340 0.000 0.000 0.210 10 L C 2.714 179.565 176.870 -0.032 0.000 1.081 10 L CA 1.481 56.323 54.840 0.004 0.000 0.752 10 L CB -0.538 41.540 42.059 0.031 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 E N 0.427 120.624 120.200 -0.004 0.000 2.106 11 E HA -0.224 4.126 4.350 0.000 0.000 0.192 11 E C 2.279 178.839 176.600 -0.066 0.000 0.984 11 E CA 1.147 57.537 56.400 -0.018 0.000 0.806 11 E CB 0.010 29.715 29.700 0.009 0.000 0.750 11 E HN 0.198 nan 8.360 nan 0.000 0.458 12 R N -0.159 120.291 120.500 -0.082 0.000 2.073 12 R HA -0.116 4.224 4.340 0.000 0.000 0.229 12 R C 2.070 178.255 176.300 -0.193 0.000 1.120 12 R CA 1.520 57.554 56.100 -0.109 0.000 0.967 12 R CB -0.123 30.123 30.300 -0.089 0.000 0.862 12 R HN 0.071 nan 8.270 nan 0.000 0.436 13 E N 0.596 120.614 120.200 -0.303 0.000 2.150 13 E HA -0.125 4.225 4.350 0.000 0.000 0.193 13 E C 1.678 177.994 176.600 -0.472 0.000 0.985 13 E CA 1.082 57.147 56.400 -0.557 0.000 0.814 13 E CB -0.111 28.924 29.700 -1.108 0.000 0.752 13 E HN 0.348 nan 8.360 nan 0.000 0.466 14 L N -0.485 120.562 121.223 -0.294 0.000 2.465 14 L HA 0.066 4.406 4.340 0.000 0.000 0.224 14 L C 1.979 178.793 176.870 -0.093 0.000 1.145 14 L CA 0.687 55.447 54.840 -0.134 0.000 0.834 14 L CB -0.161 41.880 42.059 -0.029 0.000 0.944 14 L HN 0.161 nan 8.230 nan 0.000 0.451 15 A N -1.073 121.681 122.820 -0.111 0.000 2.178 15 A HA 0.048 4.368 4.320 0.000 0.000 0.211 15 A C 0.855 178.390 177.584 -0.081 0.000 1.157 15 A CA -0.006 51.983 52.037 -0.080 0.000 0.780 15 A CB -0.240 18.718 19.000 -0.070 0.000 0.828 15 A HN 0.291 nan 8.150 nan 0.000 0.476 16 N N 0.980 119.613 118.700 -0.112 0.000 2.444 16 N HA 0.051 4.791 4.740 0.000 0.000 0.255 16 N C -0.024 175.452 175.510 -0.056 0.000 1.255 16 N CA -0.115 52.880 53.050 -0.093 0.000 0.933 16 N CB 0.516 38.925 38.487 -0.130 0.000 1.143 16 N HN 0.124 nan 8.380 nan 0.000 0.453 17 D N -0.143 120.235 120.400 -0.037 0.000 2.144 17 D HA -0.140 4.500 4.640 0.000 0.000 0.199 17 D C -0.036 176.265 176.300 0.003 0.000 0.984 17 D CA 1.586 55.577 54.000 -0.015 0.000 0.834 17 D CB 0.121 40.915 40.800 -0.010 0.000 0.955 17 D HN 0.487 nan 8.370 nan 0.000 0.465 18 D N -0.199 120.202 120.400 0.003 0.000 2.412 18 D HA 0.224 4.864 4.640 0.000 0.000 0.276 18 D C -2.752 173.569 176.300 0.036 0.000 1.196 18 D CA -2.270 51.752 54.000 0.037 0.000 0.905 18 D CB 1.113 41.938 40.800 0.042 0.000 1.081 18 D HN -0.179 nan 8.370 nan 0.000 0.502 19 P HA 0.003 nan 4.420 nan 0.000 0.267 19 P C 0.246 177.700 177.300 0.257 0.000 1.205 19 P CA -0.048 63.049 63.100 -0.004 0.000 0.765 19 P CB 0.185 31.930 31.700 0.075 0.000 0.828 20 W N 2.500 123.816 121.300 0.028 0.000 4.973 20 W HA -0.270 4.390 4.660 0.000 0.000 0.350 20 W C 0.430 176.970 176.519 0.035 0.000 1.280 20 W CA 0.601 57.966 57.345 0.034 0.000 0.854 20 W CB -2.099 27.398 29.460 0.062 0.000 2.367 20 W HN 0.631 nan 8.180 nan 0.000 1.511 21 R N -1.400 119.206 120.500 0.178 0.000 3.484 21 R HA -0.243 4.097 4.340 0.000 0.000 0.260 21 R C 1.213 177.587 176.300 0.123 0.000 1.053 21 R CA 1.014 57.190 56.100 0.127 0.000 0.703 21 R CB -1.893 28.471 30.300 0.107 0.000 1.089 21 R HN 0.303 nan 8.270 nan 0.000 0.459 22 L N -0.515 120.800 121.223 0.153 0.000 2.275 22 L HA -0.163 4.177 4.340 0.000 0.000 0.215 22 L C 1.857 178.754 176.870 0.045 0.000 1.119 22 L CA 1.276 56.158 54.840 0.070 0.000 0.790 22 L CB -0.202 41.954 42.059 0.162 0.000 0.919 22 L HN 0.220 nan 8.230 nan 0.000 0.443 23 D N -0.690 119.760 120.400 0.083 0.000 2.262 23 D HA -0.128 4.512 4.640 0.000 0.000 0.212 23 D C 1.527 177.857 176.300 0.051 0.000 0.964 23 D CA 0.999 55.042 54.000 0.072 0.000 0.875 23 D CB 0.229 41.077 40.800 0.080 0.000 0.996 23 D HN 0.250 nan 8.370 nan 0.000 0.497 24 D N -0.045 120.387 120.400 0.052 0.000 2.271 24 D HA -0.080 4.560 4.640 0.000 0.000 0.206 24 D C 0.349 176.679 176.300 0.050 0.000 0.967 24 D CA 0.126 54.154 54.000 0.047 0.000 0.867 24 D CB 0.183 41.010 40.800 0.044 0.000 0.960 24 D HN -0.119 nan 8.370 nan 0.000 0.509 25 N N 0.126 118.861 118.700 0.058 0.000 2.422 25 N HA 0.117 4.857 4.740 0.000 0.000 0.264 25 N C -1.978 173.576 175.510 0.073 0.000 1.063 25 N CA -1.829 51.272 53.050 0.085 0.000 0.959 25 N CB 1.685 40.251 38.487 0.132 0.000 1.087 25 N HN -0.114 nan 8.380 nan 0.000 0.483 26 P HA -0.110 nan 4.420 nan 0.000 0.218 26 P C 1.219 178.565 177.300 0.076 0.000 1.148 26 P CA 0.831 63.973 63.100 0.069 0.000 0.822 26 P CB -0.037 31.711 31.700 0.080 0.000 0.784 27 F N 1.702 121.656 119.950 0.006 0.000 2.134 27 F HA -0.160 4.367 4.527 0.000 0.000 0.299 27 F C 1.914 177.701 175.800 -0.021 0.000 1.097 27 F CA 1.601 59.604 58.000 0.004 0.000 1.264 27 F CB -0.522 38.489 39.000 0.019 0.000 1.001 27 F HN -0.184 nan 8.300 nan 0.000 0.479 28 E N 0.573 120.611 120.200 -0.270 0.000 2.106 28 E HA -0.147 4.203 4.350 0.000 0.000 0.192 28 E C 2.378 178.700 176.600 -0.464 0.000 0.984 28 E CA 0.924 57.057 56.400 -0.445 0.000 0.806 28 E CB -0.396 29.180 29.700 -0.206 0.000 0.750 28 E HN 0.521 nan 8.360 nan 0.000 0.458 29 R N 0.765 121.123 120.500 -0.236 0.000 2.073 29 R HA -0.098 4.242 4.340 0.000 0.000 0.234 29 R C 2.335 178.587 176.300 -0.079 0.000 1.134 29 R CA 1.025 57.059 56.100 -0.109 0.000 0.952 29 R CB -0.225 30.062 30.300 -0.021 0.000 0.850 29 R HN 0.202 nan 8.270 nan 0.000 0.433 30 E N 0.823 120.949 120.200 -0.122 0.000 2.110 30 E HA -0.202 4.148 4.350 0.000 0.000 0.193 30 E C 2.104 178.620 176.600 -0.139 0.000 0.988 30 E CA 0.849 57.195 56.400 -0.089 0.000 0.804 30 E CB 0.041 29.707 29.700 -0.057 0.000 0.745 30 E HN 0.196 nan 8.360 nan 0.000 0.458 31 R N -0.306 119.998 120.500 -0.327 0.000 2.081 31 R HA -0.151 4.189 4.340 0.000 0.000 0.235 31 R C 2.138 178.406 176.300 -0.054 0.000 1.131 31 R CA 1.629 57.549 56.100 -0.301 0.000 0.960 31 R CB -0.241 29.729 30.300 -0.550 0.000 0.856 31 R HN 0.381 nan 8.270 nan 0.000 0.436 32 H N -1.217 117.792 119.070 -0.102 0.000 2.387 32 H HA -0.075 4.482 4.556 0.000 0.000 0.299 32 H C 1.853 177.260 175.328 0.131 0.000 1.090 32 H CA 1.459 57.555 56.048 0.081 0.000 1.332 32 H CB 0.203 30.081 29.762 0.194 0.000 1.386 32 H HN 0.289 nan 8.280 nan 0.000 0.516 33 T N 0.829 115.480 114.554 0.163 0.000 2.708 33 T HA -0.165 4.185 4.350 0.000 0.000 0.266 33 T C 2.020 176.757 174.700 0.061 0.000 1.037 33 T CA 1.051 63.206 62.100 0.092 0.000 1.146 33 T CB -0.098 68.796 68.868 0.043 0.000 0.865 33 T HN 0.332 nan 8.240 nan 0.000 0.435 34 Q N 0.605 120.420 119.800 0.025 0.000 2.050 34 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 34 Q C 2.501 178.501 176.000 -0.001 0.000 0.980 34 Q CA 0.916 56.717 55.803 -0.003 0.000 0.840 34 Q CB -0.810 27.910 28.738 -0.029 0.000 0.898 34 Q HN 0.452 nan 8.270 nan 0.000 0.424 35 L N 0.139 121.357 121.223 -0.009 0.000 2.043 35 L HA -0.227 4.113 4.340 0.000 0.000 0.212 35 L C 2.326 179.269 176.870 0.122 0.000 1.075 35 L CA 1.049 55.853 54.840 -0.061 0.000 0.752 35 L CB -0.322 41.515 42.059 -0.370 0.000 0.891 35 L HN 0.235 nan 8.230 nan 0.000 0.432 36 L N -0.191 121.189 121.223 0.260 0.000 2.072 36 L HA -0.176 4.164 4.340 0.000 0.000 0.205 36 L C 2.715 179.600 176.870 0.025 0.000 1.079 36 L CA 1.504 56.455 54.840 0.185 0.000 0.752 36 L CB -0.598 41.494 42.059 0.056 0.000 0.906 36 L HN 0.123 nan 8.230 nan 0.000 0.436 37 R N -0.612 119.891 120.500 0.006 0.000 2.083 37 R HA -0.183 4.157 4.340 0.000 0.000 0.237 37 R C 2.246 178.522 176.300 -0.039 0.000 1.137 37 R CA 2.018 58.099 56.100 -0.033 0.000 0.951 37 R CB -0.426 29.860 30.300 -0.024 0.000 0.851 37 R HN 0.418 nan 8.270 nan 0.000 0.434 38 L N 0.157 121.367 121.223 -0.022 0.000 2.093 38 L HA -0.125 4.215 4.340 0.000 0.000 0.208 38 L C 2.422 179.269 176.870 -0.039 0.000 1.085 38 L CA 1.344 56.164 54.840 -0.035 0.000 0.755 38 L CB -0.241 41.803 42.059 -0.026 0.000 0.904 38 L HN 0.224 nan 8.230 nan 0.000 0.435 39 S N -0.164 115.534 115.700 -0.003 0.000 2.428 39 S HA -0.005 4.465 4.470 0.000 0.000 0.230 39 S C 1.686 176.258 174.600 -0.047 0.000 1.014 39 S CA 0.839 59.041 58.200 0.005 0.000 0.957 39 S CB -0.048 63.200 63.200 0.079 0.000 0.784 39 S HN 0.332 nan 8.310 nan 0.000 0.499 40 L N 0.797 121.972 121.223 -0.080 0.000 2.628 40 L HA 0.245 4.585 4.340 0.000 0.000 0.229 40 L C 1.805 178.613 176.870 -0.104 0.000 1.137 40 L CA 0.023 54.796 54.840 -0.111 0.000 0.909 40 L CB -0.188 41.764 42.059 -0.179 0.000 1.137 40 L HN 0.197 nan 8.230 nan 0.000 0.470 41 S N -0.288 115.344 115.700 -0.114 0.000 2.402 41 S HA -0.086 4.384 4.470 0.000 0.000 0.229 41 S C 1.724 176.252 174.600 -0.120 0.000 1.021 41 S CA 1.101 59.232 58.200 -0.116 0.000 0.974 41 S CB 0.097 63.219 63.200 -0.130 0.000 0.800 41 S HN 0.356 nan 8.310 nan 0.000 0.484 42 S N 0.698 116.310 115.700 -0.146 0.000 2.583 42 S HA 0.514 4.984 4.470 0.000 0.000 0.239 42 S C 0.843 175.410 174.600 -0.055 0.000 0.966 42 S CA 0.113 58.253 58.200 -0.100 0.000 0.973 42 S CB 0.275 63.403 63.200 -0.120 0.000 0.794 42 S HN 0.716 nan 8.310 nan 0.000 0.463 43 G N 1.871 110.636 108.800 -0.058 0.000 2.499 43 G HA2 -0.006 3.955 3.960 0.000 0.000 0.232 43 G HA3 -0.006 3.955 3.960 0.000 0.000 0.232 43 G C -0.053 174.833 174.900 -0.024 0.000 1.251 43 G CA -0.593 44.484 45.100 -0.038 0.000 0.917 43 G HN 0.866 nan 8.290 nan 0.000 0.580 44 A N -0.845 121.973 122.820 -0.003 0.000 2.407 44 A HA 0.631 4.951 4.320 0.000 0.000 0.248 44 A C 0.371 177.962 177.584 0.011 0.000 1.082 44 A CA 0.574 52.618 52.037 0.012 0.000 0.785 44 A CB 0.927 19.930 19.000 0.005 0.000 1.020 44 A HN 1.793 nan 8.150 nan 0.000 0.489 45 V N 2.352 122.278 119.914 0.019 0.000 2.483 45 V HA 0.223 4.344 4.120 0.000 0.000 0.295 45 V C 1.009 177.120 176.094 0.029 0.000 1.035 45 V CA 0.079 62.400 62.300 0.034 0.000 0.896 45 V CB 1.725 33.574 31.823 0.043 0.000 0.986 45 V HN 1.065 nan 8.190 nan 0.000 0.447 46 S N 3.238 118.962 115.700 0.041 0.000 2.414 46 S HA 0.021 4.491 4.470 0.000 0.000 0.227 46 S C 0.739 175.375 174.600 0.060 0.000 1.022 46 S CA 0.773 58.993 58.200 0.033 0.000 0.958 46 S CB -0.135 63.081 63.200 0.027 0.000 0.797 46 S HN 0.787 nan 8.310 nan 0.000 0.493 47 N N 0.128 118.892 118.700 0.107 0.000 2.875 47 N HA 0.365 5.105 4.740 0.000 0.000 0.253 47 N C -0.791 174.906 175.510 0.311 0.000 1.296 47 N CA 0.017 53.181 53.050 0.190 0.000 0.816 47 N CB 0.831 39.404 38.487 0.143 0.000 1.504 47 N HN 0.176 nan 8.380 nan 0.000 0.582 48 G N 0.824 109.743 108.800 0.198 0.000 2.441 48 G HA2 0.675 4.635 3.960 0.000 0.000 0.334 48 G HA3 0.675 4.635 3.960 0.000 0.000 0.334 48 G C -1.465 173.340 174.900 -0.159 0.000 1.161 48 G CA -0.395 44.748 45.100 0.071 0.000 0.935 48 G HN 0.397 nan 8.290 nan 0.000 0.488 49 L N 0.042 121.036 121.223 -0.381 0.000 2.381 49 L HA 0.605 4.945 4.340 0.000 0.000 0.274 49 L C -0.410 176.279 176.870 -0.301 0.000 0.988 49 L CA -0.804 53.674 54.840 -0.603 0.000 0.824 49 L CB 2.048 43.459 42.059 -1.081 0.000 1.263 49 L HN 0.606 nan 8.230 nan 0.000 0.410 50 E N 5.049 125.096 120.200 -0.255 0.000 2.158 50 E HA 0.451 4.801 4.350 0.000 0.000 0.271 50 E C -1.340 175.158 176.600 -0.169 0.000 0.911 50 E CA -0.611 55.699 56.400 -0.150 0.000 0.767 50 E CB 1.264 30.922 29.700 -0.069 0.000 1.120 50 E HN 0.674 nan 8.360 nan 0.000 0.405 51 I N 3.889 124.381 120.570 -0.130 0.000 2.330 51 I HA 0.376 4.546 4.170 0.000 0.000 0.286 51 I C 0.194 176.256 176.117 -0.093 0.000 1.025 51 I CA -0.125 61.103 61.300 -0.120 0.000 1.197 51 I CB 1.492 39.440 38.000 -0.087 0.000 1.358 51 I HN 0.781 nan 8.210 nan 0.000 0.467 52 G N 4.411 113.163 108.800 -0.081 0.000 3.421 52 G HA2 -0.182 3.778 3.960 0.000 0.000 0.656 52 G HA3 -0.182 3.778 3.960 0.000 0.000 0.656 52 G C 0.149 175.024 174.900 -0.041 0.000 1.007 52 G CA -0.283 44.777 45.100 -0.068 0.000 0.811 52 G HN 0.945 nan 8.290 nan 0.000 0.433 53 C N 1.972 121.285 119.300 0.022 0.000 3.230 53 C HA 0.813 5.273 4.460 0.000 0.000 0.300 53 C C 2.290 177.349 174.990 0.116 0.000 1.292 53 C CA 0.976 60.048 59.018 0.091 0.000 1.707 53 C CB -0.771 27.079 27.740 0.184 0.000 2.181 53 C HN 2.776 nan 8.230 nan 0.000 0.655 54 A N 1.864 124.742 122.820 0.098 0.000 5.391 54 A HA -0.120 4.200 4.320 0.000 0.000 0.315 54 A C 1.658 179.363 177.584 0.201 0.000 1.874 54 A CA 1.952 54.114 52.037 0.209 0.000 0.714 54 A CB -2.195 16.944 19.000 0.231 0.000 1.335 54 A HN 2.084 nan 8.150 nan 0.000 0.382 55 A N -0.204 122.743 122.820 0.211 0.000 2.327 55 A HA 0.547 4.867 4.320 0.000 0.000 0.228 55 A C 2.200 179.867 177.584 0.137 0.000 1.275 55 A CA 1.463 53.585 52.037 0.142 0.000 0.875 55 A CB -1.387 17.685 19.000 0.120 0.000 0.925 55 A HN 2.912 nan 8.150 nan 0.000 0.493 56 G N -2.155 106.747 108.800 0.170 0.000 2.141 56 G HA2 -0.091 3.869 3.960 0.000 0.000 0.242 56 G HA3 -0.091 3.869 3.960 0.000 0.000 0.242 56 G C 1.101 176.099 174.900 0.163 0.000 0.982 56 G CA 0.808 46.016 45.100 0.181 0.000 0.662 56 G HN 1.319 nan 8.290 nan 0.000 0.527 57 A N -0.354 122.582 122.820 0.193 0.000 1.873 57 A HA 0.339 4.659 4.320 0.000 0.000 0.215 57 A C 1.955 179.611 177.584 0.121 0.000 1.186 57 A CA 2.140 54.300 52.037 0.206 0.000 0.616 57 A CB -0.388 18.803 19.000 0.318 0.000 0.823 57 A HN 1.067 nan 8.150 nan 0.000 0.442 58 F N 1.482 121.376 119.950 -0.093 0.000 2.163 58 F HA -0.089 4.438 4.527 0.000 0.000 0.297 58 F C 2.540 178.257 175.800 -0.137 0.000 1.094 58 F CA 2.038 59.838 58.000 -0.334 0.000 1.290 58 F CB -0.622 38.039 39.000 -0.565 0.000 1.017 58 F HN 0.237 nan 8.300 nan 0.000 0.483 59 T N -0.290 114.267 114.554 0.006 0.000 2.624 59 T HA -0.355 3.995 4.350 0.000 0.000 0.268 59 T C 1.831 176.469 174.700 -0.103 0.000 1.041 59 T CA 1.951 64.030 62.100 -0.034 0.000 1.159 59 T CB -0.631 68.304 68.868 0.112 0.000 0.863 59 T HN 0.446 nan 8.240 nan 0.000 0.434 60 E N 0.942 121.137 120.200 -0.009 0.000 2.118 60 E HA -0.199 4.151 4.350 0.000 0.000 0.195 60 E C 2.123 178.675 176.600 -0.080 0.000 0.992 60 E CA 1.166 57.592 56.400 0.044 0.000 0.804 60 E CB -0.019 29.756 29.700 0.124 0.000 0.741 60 E HN 0.465 nan 8.360 nan 0.000 0.458 61 K N -0.237 120.014 120.400 -0.249 0.000 2.155 61 K HA -0.106 4.214 4.320 0.000 0.000 0.203 61 K C 2.053 178.461 176.600 -0.320 0.000 1.052 61 K CA 0.712 56.819 56.287 -0.299 0.000 0.948 61 K CB 0.013 32.205 32.500 -0.513 0.000 0.728 61 K HN 0.130 nan 8.250 nan 0.000 0.448 62 L N 0.582 121.514 121.223 -0.485 0.000 2.168 62 L HA 0.141 4.481 4.340 0.000 0.000 0.203 62 L C 2.104 178.841 176.870 -0.221 0.000 1.078 62 L CA 1.287 55.932 54.840 -0.325 0.000 0.780 62 L CB -0.597 41.244 42.059 -0.364 0.000 0.939 62 L HN 0.050 nan 8.230 nan 0.000 0.451 63 A N 0.807 123.434 122.820 -0.321 0.000 1.940 63 A HA -0.161 4.159 4.320 0.000 0.000 0.221 63 A C -0.355 176.895 177.584 -0.558 0.000 1.190 63 A CA 2.277 54.057 52.037 -0.429 0.000 0.647 63 A CB -2.191 16.482 19.000 -0.545 0.000 0.821 63 A HN 0.504 nan 8.150 nan 0.000 0.457 64 P HA -0.006 nan 4.420 nan 0.000 0.245 64 P C 0.369 177.124 177.300 -0.908 0.000 1.212 64 P CA 0.836 63.261 63.100 -1.126 0.000 0.774 64 P CB -0.107 30.865 31.700 -1.213 0.000 0.999 65 H N -2.263 116.642 119.070 -0.275 0.000 2.652 65 H HA 0.240 4.796 4.556 0.000 0.000 0.274 65 H C 0.036 175.285 175.328 -0.131 0.000 1.021 65 H CA -0.123 55.818 56.048 -0.178 0.000 1.187 65 H CB 0.044 29.716 29.762 -0.151 0.000 1.505 65 H HN 0.132 nan 8.280 nan 0.000 0.530 66 C N 1.214 120.469 119.300 -0.075 0.000 2.379 66 C HA 0.220 4.680 4.460 0.000 0.000 0.323 66 C C 1.966 176.911 174.990 -0.076 0.000 1.262 66 C CA -0.999 58.004 59.018 -0.024 0.000 1.581 66 C CB 2.684 30.434 27.740 0.016 0.000 2.221 66 C HN 0.416 nan 8.230 nan 0.000 0.497 67 K N 1.044 121.401 120.400 -0.070 0.000 2.097 67 K HA 0.014 4.334 4.320 0.000 0.000 0.205 67 K C 0.525 177.105 176.600 -0.033 0.000 1.050 67 K CA 1.311 57.520 56.287 -0.130 0.000 0.938 67 K CB 0.189 32.650 32.500 -0.065 0.000 0.718 67 K HN 0.640 nan 8.250 nan 0.000 0.442 68 R N 0.212 120.772 120.500 0.101 0.000 2.621 68 R HA 0.363 4.703 4.340 0.000 0.000 0.284 68 R C -1.866 174.510 176.300 0.126 0.000 0.998 68 R CA -0.858 55.344 56.100 0.170 0.000 0.895 68 R CB 1.782 32.147 30.300 0.108 0.000 1.195 68 R HN -0.023 nan 8.270 nan 0.000 0.450 69 L N 1.046 122.287 121.223 0.030 0.000 2.408 69 L HA 0.568 4.908 4.340 0.000 0.000 0.268 69 L C -1.106 175.637 176.870 -0.212 0.000 0.986 69 L CA 0.013 54.783 54.840 -0.116 0.000 0.820 69 L CB 2.599 44.512 42.059 -0.244 0.000 1.303 69 L HN 0.555 nan 8.230 nan 0.000 0.411 70 T N 3.652 118.075 114.554 -0.218 0.000 2.841 70 T HA 0.760 5.110 4.350 0.000 0.000 0.283 70 T C -1.120 173.340 174.700 -0.399 0.000 1.000 70 T CA -0.460 61.475 62.100 -0.275 0.000 0.977 70 T CB 1.747 70.579 68.868 -0.060 0.000 0.979 70 T HN 0.352 nan 8.240 nan 0.000 0.446 71 V N 4.413 124.045 119.914 -0.469 0.000 2.577 71 V HA 0.635 4.756 4.120 0.000 0.000 0.303 71 V C -0.323 175.630 176.094 -0.236 0.000 1.042 71 V CA -0.990 61.083 62.300 -0.380 0.000 0.872 71 V CB 1.495 33.009 31.823 -0.514 0.000 0.998 71 V HN 0.897 nan 8.190 nan 0.000 0.423 72 I N 0.458 120.878 120.570 -0.249 0.000 2.646 72 I HA 0.861 5.031 4.170 0.000 0.000 0.299 72 I C -1.206 174.843 176.117 -0.113 0.000 1.036 72 I CA -0.184 60.963 61.300 -0.255 0.000 1.074 72 I CB 2.419 40.077 38.000 -0.569 0.000 1.258 72 I HN 0.582 nan 8.210 nan 0.000 0.430 73 D N 3.731 124.094 120.400 -0.062 0.000 2.927 73 D HA 0.100 4.740 4.640 0.000 0.000 0.219 73 D C 0.073 176.358 176.300 -0.026 0.000 1.248 73 D CA -0.477 53.508 54.000 -0.024 0.000 0.861 73 D CB 3.597 44.413 40.800 0.026 0.000 1.677 73 D HN 0.525 nan 8.370 nan 0.000 0.511 74 V N 3.391 123.294 119.914 -0.017 0.000 2.594 74 V HA -0.066 4.054 4.120 0.000 0.000 0.253 74 V C 0.691 176.751 176.094 -0.056 0.000 1.069 74 V CA 1.296 63.578 62.300 -0.030 0.000 1.082 74 V CB -0.160 31.679 31.823 0.025 0.000 0.680 74 V HN 0.493 nan 8.190 nan 0.000 0.469 75 M N 0.563 120.154 119.600 -0.015 0.000 2.061 75 M HA 0.337 4.817 4.480 0.000 0.000 0.346 75 M C -1.684 174.607 176.300 -0.016 0.000 1.112 75 M CA -2.538 52.756 55.300 -0.011 0.000 1.021 75 M CB 0.411 33.029 32.600 0.031 0.000 1.530 75 M HN -0.032 nan 8.290 nan 0.000 0.437 76 P HA -0.134 nan 4.420 nan 0.000 0.219 76 P C 1.402 178.674 177.300 -0.046 0.000 1.146 76 P CA 1.155 64.232 63.100 -0.038 0.000 0.808 76 P CB 0.142 31.817 31.700 -0.043 0.000 0.779 77 R N 0.437 120.917 120.500 -0.033 0.000 2.081 77 R HA -0.069 4.271 4.340 0.000 0.000 0.235 77 R C 2.102 178.385 176.300 -0.028 0.000 1.131 77 R CA 1.746 57.825 56.100 -0.035 0.000 0.960 77 R CB -1.436 28.850 30.300 -0.023 0.000 0.856 77 R HN 0.057 nan 8.270 nan 0.000 0.436 78 A N 0.831 123.654 122.820 0.005 0.000 1.892 78 A HA -0.175 4.146 4.320 0.000 0.000 0.218 78 A C 2.051 179.624 177.584 -0.018 0.000 1.188 78 A CA 1.722 53.779 52.037 0.033 0.000 0.631 78 A CB -0.613 18.430 19.000 0.072 0.000 0.822 78 A HN 0.295 nan 8.150 nan 0.000 0.447 79 I N -0.115 120.425 120.570 -0.050 0.000 2.179 79 I HA -0.176 3.994 4.170 0.000 0.000 0.242 79 I C 2.738 178.618 176.117 -0.395 0.000 1.088 79 I CA 1.416 62.618 61.300 -0.163 0.000 1.357 79 I CB -2.077 35.872 38.000 -0.086 0.000 1.051 79 I HN 0.351 nan 8.210 nan 0.000 0.409 80 G N 0.965 109.614 108.800 -0.251 0.000 2.514 80 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 80 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 80 G C 1.891 176.649 174.900 -0.238 0.000 1.198 80 G CA 0.660 45.611 45.100 -0.248 0.000 0.780 80 G HN 0.306 nan 8.290 nan 0.000 0.565 81 R N 0.460 120.872 120.500 -0.146 0.000 2.083 81 R HA -0.043 4.297 4.340 0.000 0.000 0.237 81 R C 3.048 179.288 176.300 -0.101 0.000 1.137 81 R CA 1.287 57.331 56.100 -0.092 0.000 0.951 81 R CB -0.497 29.787 30.300 -0.027 0.000 0.851 81 R HN 0.376 nan 8.270 nan 0.000 0.434 82 A N 0.496 123.245 122.820 -0.117 0.000 1.930 82 A HA -0.196 4.124 4.320 0.000 0.000 0.217 82 A C 2.419 179.878 177.584 -0.208 0.000 1.175 82 A CA 1.431 53.444 52.037 -0.040 0.000 0.627 82 A CB -0.956 18.148 19.000 0.174 0.000 0.815 82 A HN 0.551 nan 8.150 nan 0.000 0.443 83 C N -0.925 117.941 119.300 -0.723 0.000 2.429 83 C HA -0.134 4.326 4.460 0.000 0.000 0.277 83 C C 2.823 177.662 174.990 -0.253 0.000 1.262 83 C CA 1.851 60.382 59.018 -0.812 0.000 1.733 83 C CB -1.029 26.081 27.740 -1.051 0.000 2.010 83 C HN 0.721 nan 8.230 nan 0.000 0.483 84 Q N 0.847 120.524 119.800 -0.205 0.000 2.119 84 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 84 Q C 2.339 178.316 176.000 -0.039 0.000 0.972 84 Q CA 2.118 57.861 55.803 -0.101 0.000 0.847 84 Q CB -0.549 28.133 28.738 -0.094 0.000 0.903 84 Q HN 0.740 nan 8.270 nan 0.000 0.433 85 R N -0.461 120.032 120.500 -0.012 0.000 2.092 85 R HA -0.061 4.279 4.340 0.000 0.000 0.231 85 R C 1.240 177.591 176.300 0.086 0.000 1.119 85 R CA 1.807 57.931 56.100 0.040 0.000 0.970 85 R CB -0.292 30.047 30.300 0.065 0.000 0.864 85 R HN 0.400 nan 8.270 nan 0.000 0.440 86 T N -1.568 113.080 114.554 0.156 0.000 3.244 86 T HA 0.128 4.478 4.350 0.000 0.000 0.254 86 T C 0.953 175.755 174.700 0.169 0.000 1.024 86 T CA -0.105 62.152 62.100 0.262 0.000 0.920 86 T CB 0.194 69.317 68.868 0.425 0.000 1.042 86 T HN 0.452 nan 8.240 nan 0.000 0.572 87 K N 1.327 121.753 120.400 0.044 0.000 2.442 87 K HA -0.045 4.276 4.320 0.000 0.000 0.198 87 K C 2.218 178.758 176.600 -0.101 0.000 1.044 87 K CA 0.408 56.695 56.287 -0.001 0.000 0.948 87 K CB -0.183 32.299 32.500 -0.031 0.000 0.762 87 K HN 0.287 nan 8.250 nan 0.000 0.472 88 R N 0.548 120.872 120.500 -0.294 0.000 2.152 88 R HA -0.061 4.280 4.340 0.000 0.000 0.232 88 R C -0.348 175.672 176.300 -0.468 0.000 1.117 88 R CA 0.811 56.590 56.100 -0.536 0.000 0.981 88 R CB 0.081 29.794 30.300 -0.979 0.000 0.870 88 R HN 0.283 nan 8.270 nan 0.000 0.451 89 W N 0.123 121.453 121.300 0.050 0.000 2.390 89 W HA 0.219 4.879 4.660 0.000 0.000 0.312 89 W C 0.897 177.447 176.519 0.052 0.000 1.123 89 W CA -0.878 56.506 57.345 0.064 0.000 1.202 89 W CB 1.578 31.026 29.460 -0.020 0.000 1.251 89 W HN -0.068 nan 8.180 nan 0.000 0.511 90 S N -0.056 115.840 115.700 0.326 0.000 2.540 90 S HA -0.094 4.376 4.470 0.000 0.000 0.218 90 S C 0.836 175.560 174.600 0.207 0.000 0.977 90 S CA -0.073 58.257 58.200 0.217 0.000 0.918 90 S CB -0.541 62.765 63.200 0.177 0.000 0.806 90 S HN 0.670 nan 8.310 nan 0.000 0.496 91 H N 0.573 119.720 119.070 0.128 0.000 2.487 91 H HA 0.498 5.054 4.556 0.000 0.000 0.290 91 H C -0.114 175.206 175.328 -0.014 0.000 1.081 91 H CA -0.760 55.317 56.048 0.050 0.000 1.116 91 H CB -0.453 29.322 29.762 0.022 0.000 1.560 91 H HN 0.385 nan 8.280 nan 0.000 0.548 92 I N 1.301 121.718 120.570 -0.256 0.000 2.392 92 I HA 0.251 4.421 4.170 0.000 0.000 0.295 92 I C 0.030 175.934 176.117 -0.354 0.000 0.985 92 I CA -0.624 60.426 61.300 -0.416 0.000 1.221 92 I CB 1.879 39.539 38.000 -0.566 0.000 1.366 92 I HN 0.003 nan 8.210 nan 0.000 0.467 93 S N 3.918 119.341 115.700 -0.462 0.000 2.578 93 S HA 0.622 5.092 4.470 0.000 0.000 0.301 93 S C -1.426 172.813 174.600 -0.601 0.000 1.091 93 S CA -0.539 57.466 58.200 -0.325 0.000 1.032 93 S CB 1.143 64.295 63.200 -0.080 0.000 1.064 93 S HN 0.411 nan 8.310 nan 0.000 0.508 94 W N 0.721 122.018 121.300 -0.004 0.000 2.844 94 W HA 0.735 5.395 4.660 -0.000 0.000 0.340 94 W C -0.537 175.959 176.519 -0.038 0.000 1.093 94 W CA -0.777 56.545 57.345 -0.038 0.000 1.212 94 W CB 1.486 30.928 29.460 -0.031 0.000 1.422 94 W HN 0.682 nan 8.180 nan 0.000 0.515 95 A N 1.427 124.316 122.820 0.115 0.000 2.385 95 A HA 0.759 5.079 4.320 0.000 0.000 0.290 95 A C -0.648 176.942 177.584 0.010 0.000 1.094 95 A CA -0.786 51.272 52.037 0.035 0.000 0.729 95 A CB 0.823 19.762 19.000 -0.101 0.000 1.194 95 A HN 0.958 nan 8.150 nan 0.000 0.442 96 A N 2.869 125.709 122.820 0.034 0.000 3.037 96 A HA 0.570 4.891 4.320 0.000 0.000 0.272 96 A C 0.289 177.865 177.584 -0.012 0.000 1.723 96 A CA 0.231 52.270 52.037 0.003 0.000 1.413 96 A CB -0.878 18.120 19.000 -0.002 0.000 1.112 96 A HN 0.718 nan 8.150 nan 0.000 0.606 97 T N 0.317 114.852 114.554 -0.030 0.000 2.893 97 T HA 0.251 4.601 4.350 0.000 0.000 0.293 97 T C -0.722 173.967 174.700 -0.019 0.000 1.027 97 T CA -0.622 61.476 62.100 -0.003 0.000 0.988 97 T CB 1.546 70.455 68.868 0.067 0.000 1.043 97 T HN 0.516 nan 8.240 nan 0.000 0.461 98 D N 1.186 121.593 120.400 0.012 0.000 2.443 98 D HA 0.007 4.648 4.640 0.000 0.000 0.239 98 D C 1.161 177.503 176.300 0.070 0.000 1.136 98 D CA -0.350 53.675 54.000 0.041 0.000 0.879 98 D CB 0.821 41.659 40.800 0.063 0.000 1.195 98 D HN 0.406 nan 8.370 nan 0.000 0.443 99 I N 4.332 124.938 120.570 0.060 0.000 2.423 99 I HA -0.253 3.917 4.170 0.000 0.000 0.254 99 I C 1.971 178.167 176.117 0.130 0.000 1.151 99 I CA 1.261 62.620 61.300 0.099 0.000 1.421 99 I CB -0.062 37.976 38.000 0.063 0.000 1.079 99 I HN 0.526 nan 8.210 nan 0.000 0.431 100 L N -0.363 120.922 121.223 0.103 0.000 2.191 100 L HA -0.206 4.134 4.340 0.000 0.000 0.212 100 L C 2.056 178.984 176.870 0.097 0.000 1.103 100 L CA 1.274 56.169 54.840 0.092 0.000 0.769 100 L CB -0.567 41.544 42.059 0.086 0.000 0.908 100 L HN 0.403 nan 8.230 nan 0.000 0.438 101 Q N -1.481 118.391 119.800 0.119 0.000 2.280 101 Q HA 0.105 4.445 4.340 0.000 0.000 0.228 101 Q C 0.111 176.216 176.000 0.174 0.000 0.857 101 Q CA -0.308 55.564 55.803 0.114 0.000 0.939 101 Q CB 0.533 29.325 28.738 0.091 0.000 1.114 101 Q HN 0.192 nan 8.270 nan 0.000 0.514 102 F N 2.537 122.505 119.950 0.029 0.000 2.543 102 F HA 0.134 4.661 4.527 0.000 0.000 0.375 102 F C -0.070 175.755 175.800 0.043 0.000 1.075 102 F CA -0.132 57.890 58.000 0.037 0.000 1.225 102 F CB 0.873 39.896 39.000 0.038 0.000 1.099 102 F HN -0.264 nan 8.300 nan 0.000 0.561 103 S N 5.013 120.495 115.700 -0.364 0.000 2.789 103 S HA 0.448 4.918 4.470 0.000 0.000 0.286 103 S C -0.629 173.681 174.600 -0.484 0.000 1.153 103 S CA -0.379 57.621 58.200 -0.333 0.000 1.084 103 S CB 0.698 63.823 63.200 -0.126 0.000 1.036 103 S HN 0.893 nan 8.310 nan 0.000 0.484 104 T N 2.821 117.045 114.554 -0.551 0.000 2.916 104 T HA 0.709 5.059 4.350 0.000 0.000 0.292 104 T C 0.988 175.558 174.700 -0.217 0.000 1.055 104 T CA 0.095 61.962 62.100 -0.389 0.000 1.009 104 T CB 1.465 70.061 68.868 -0.452 0.000 1.118 104 T HN 0.668 nan 8.240 nan 0.000 0.497 105 A N 2.011 124.735 122.820 -0.160 0.000 2.021 105 A HA 0.264 4.584 4.320 0.000 0.000 0.216 105 A C 0.919 178.399 177.584 -0.172 0.000 1.163 105 A CA 0.446 52.403 52.037 -0.132 0.000 0.676 105 A CB -0.417 18.524 19.000 -0.100 0.000 0.818 105 A HN 0.823 nan 8.150 nan 0.000 0.453 106 E N -0.211 119.850 120.200 -0.231 0.000 2.415 106 E HA 0.316 4.666 4.350 0.000 0.000 0.262 106 E C -1.068 175.200 176.600 -0.554 0.000 1.038 106 E CA 0.037 56.194 56.400 -0.405 0.000 0.921 106 E CB 0.333 29.724 29.700 -0.515 0.000 0.950 106 E HN 0.396 nan 8.360 nan 0.000 0.438 107 L N 4.215 125.097 121.223 -0.568 0.000 2.341 107 L HA 0.436 4.777 4.340 0.000 0.000 0.278 107 L C -0.941 175.632 176.870 -0.495 0.000 1.005 107 L CA -0.748 53.850 54.840 -0.404 0.000 0.818 107 L CB 0.865 42.819 42.059 -0.175 0.000 1.259 107 L HN 0.452 nan 8.230 nan 0.000 0.418 108 F N 0.766 120.732 119.950 0.027 0.000 2.480 108 F HA 0.265 4.792 4.527 0.000 0.000 0.329 108 F C 1.059 176.883 175.800 0.040 0.000 1.091 108 F CA -0.818 57.203 58.000 0.036 0.000 0.972 108 F CB 1.305 40.336 39.000 0.050 0.000 1.150 108 F HN 0.536 nan 8.300 nan 0.000 0.467 109 D N 0.829 121.368 120.400 0.233 0.000 2.354 109 D HA 0.062 4.702 4.640 0.000 0.000 0.209 109 D C -0.085 176.327 176.300 0.187 0.000 1.015 109 D CA 0.565 54.664 54.000 0.164 0.000 0.867 109 D CB 0.466 41.337 40.800 0.119 0.000 0.933 109 D HN 0.276 nan 8.370 nan 0.000 0.520 110 L N 0.663 122.000 121.223 0.189 0.000 2.439 110 L HA 0.481 4.821 4.340 0.000 0.000 0.270 110 L C -1.701 175.229 176.870 0.100 0.000 0.972 110 L CA -0.770 54.159 54.840 0.147 0.000 0.836 110 L CB 2.003 44.123 42.059 0.102 0.000 1.255 110 L HN -0.100 nan 8.230 nan 0.000 0.404 111 I N 5.607 126.229 120.570 0.087 0.000 2.436 111 I HA 0.516 4.686 4.170 0.000 0.000 0.289 111 I C -0.857 175.280 176.117 0.033 0.000 1.010 111 I CA -0.966 60.341 61.300 0.012 0.000 1.098 111 I CB 2.055 40.071 38.000 0.028 0.000 1.266 111 I HN 0.226 nan 8.210 nan 0.000 0.434 112 V N 6.879 126.786 119.914 -0.011 0.000 2.417 112 V HA 0.426 4.546 4.120 0.000 0.000 0.291 112 V C -0.340 175.726 176.094 -0.047 0.000 1.024 112 V CA -0.712 61.579 62.300 -0.016 0.000 0.861 112 V CB 2.276 34.093 31.823 -0.009 0.000 0.985 112 V HN 0.497 nan 8.190 nan 0.000 0.436 113 V N 4.935 124.832 119.914 -0.028 0.000 2.501 113 V HA 0.865 4.986 4.120 0.000 0.000 0.277 113 V C -0.281 175.761 176.094 -0.087 0.000 1.004 113 V CA 0.062 62.355 62.300 -0.011 0.000 0.862 113 V CB 1.196 33.080 31.823 0.101 0.000 1.035 113 V HN 1.088 nan 8.190 nan 0.000 0.448 114 A N 4.736 127.440 122.820 -0.193 0.000 2.353 114 A HA 0.842 5.162 4.320 0.000 0.000 0.299 114 A C 0.215 177.650 177.584 -0.248 0.000 1.089 114 A CA -0.263 51.602 52.037 -0.285 0.000 0.736 114 A CB 1.021 19.804 19.000 -0.362 0.000 1.195 114 A HN 1.092 nan 8.150 nan 0.000 0.447 115 E N 0.940 120.995 120.200 -0.241 0.000 2.389 115 E HA -0.176 4.175 4.350 0.000 0.000 0.243 115 E C 0.344 176.647 176.600 -0.495 0.000 1.154 115 E CA 1.235 57.492 56.400 -0.237 0.000 0.723 115 E CB -1.996 27.642 29.700 -0.103 0.000 1.261 115 E HN 1.238 nan 8.360 nan 0.000 0.390 116 V N -1.340 118.302 119.914 -0.452 0.000 3.229 116 V HA 0.115 4.236 4.120 0.000 0.000 0.239 116 V C 1.732 177.671 176.094 -0.258 0.000 1.390 116 V CA 0.591 62.725 62.300 -0.277 0.000 1.231 116 V CB 0.211 31.959 31.823 -0.126 0.000 1.025 116 V HN 0.331 nan 8.190 nan 0.000 0.461 117 L N 0.622 121.729 121.223 -0.192 0.000 2.141 117 L HA -0.098 4.242 4.340 0.000 0.000 0.209 117 L C 2.543 179.367 176.870 -0.077 0.000 1.094 117 L CA 2.144 56.956 54.840 -0.045 0.000 0.763 117 L CB -0.759 41.350 42.059 0.083 0.000 0.908 117 L HN 0.746 nan 8.230 nan 0.000 0.437 118 Y N -2.825 117.391 120.300 -0.140 0.000 2.651 118 Y HA -0.165 4.385 4.550 0.000 0.000 0.296 118 Y C 1.767 177.363 175.900 -0.508 0.000 1.150 118 Y CA 0.244 58.164 58.100 -0.299 0.000 1.348 118 Y CB -1.438 36.815 38.460 -0.345 0.000 0.983 118 Y HN 0.049 nan 8.280 nan 0.000 0.555 119 Y N 0.861 121.019 120.300 -0.236 0.000 2.546 119 Y HA 0.193 4.743 4.550 0.000 0.000 0.287 119 Y C 0.945 176.840 175.900 -0.008 0.000 1.158 119 Y CA -0.679 57.344 58.100 -0.128 0.000 1.307 119 Y CB -0.236 38.151 38.460 -0.122 0.000 1.036 119 Y HN 0.099 nan 8.280 nan 0.000 0.532 120 L N 0.390 121.680 121.223 0.112 0.000 2.452 120 L HA 0.022 4.362 4.340 0.000 0.000 0.267 120 L C 1.765 178.703 176.870 0.114 0.000 1.188 120 L CA 0.191 55.096 54.840 0.108 0.000 0.821 120 L CB 0.746 42.854 42.059 0.081 0.000 1.102 120 L HN 0.124 nan 8.230 nan 0.000 0.470 121 E N 0.175 120.433 120.200 0.098 0.000 2.216 121 E HA -0.097 4.253 4.350 0.000 0.000 0.192 121 E C -0.554 176.096 176.600 0.084 0.000 0.988 121 E CA 0.856 57.312 56.400 0.093 0.000 0.834 121 E CB 0.449 30.191 29.700 0.070 0.000 0.772 121 E HN 0.833 nan 8.360 nan 0.000 0.479 122 D N -2.875 117.568 120.400 0.071 0.000 2.692 122 D HA 0.076 4.716 4.640 0.000 0.000 0.303 122 D C 0.368 176.695 176.300 0.046 0.000 1.278 122 D CA -0.633 53.401 54.000 0.057 0.000 0.852 122 D CB 0.092 40.919 40.800 0.046 0.000 1.375 122 D HN -0.259 nan 8.370 nan 0.000 0.453 123 M N -0.122 119.498 119.600 0.034 0.000 2.419 123 M HA 0.022 4.502 4.480 0.000 0.000 0.264 123 M C 1.383 177.692 176.300 0.016 0.000 1.082 123 M CA 1.019 56.332 55.300 0.021 0.000 1.119 123 M CB -1.168 31.440 32.600 0.013 0.000 1.398 123 M HN 0.583 nan 8.290 nan 0.000 0.453 124 T N 0.695 115.261 114.554 0.020 0.000 2.708 124 T HA -0.169 4.182 4.350 0.000 0.000 0.266 124 T C 1.909 176.622 174.700 0.022 0.000 1.037 124 T CA 1.326 63.437 62.100 0.018 0.000 1.146 124 T CB -0.146 68.735 68.868 0.021 0.000 0.865 124 T HN 0.456 nan 8.240 nan 0.000 0.435 125 Q N 0.121 119.940 119.800 0.033 0.000 2.119 125 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 125 Q C 2.346 178.365 176.000 0.032 0.000 0.972 125 Q CA 1.136 56.963 55.803 0.040 0.000 0.847 125 Q CB -0.275 28.497 28.738 0.056 0.000 0.903 125 Q HN 0.461 nan 8.270 nan 0.000 0.433 126 M N 0.243 119.859 119.600 0.027 0.000 2.080 126 M HA -0.210 4.271 4.480 0.000 0.000 0.260 126 M C 2.013 178.307 176.300 -0.010 0.000 1.068 126 M CA 1.598 56.905 55.300 0.013 0.000 1.109 126 M CB 0.072 32.678 32.600 0.011 0.000 1.342 126 M HN 0.050 nan 8.290 nan 0.000 0.405 127 R N -1.215 119.278 120.500 -0.012 0.000 2.096 127 R HA -0.108 4.232 4.340 0.000 0.000 0.235 127 R C 2.055 178.346 176.300 -0.016 0.000 1.127 127 R CA 1.854 57.938 56.100 -0.025 0.000 0.968 127 R CB -0.806 29.481 30.300 -0.020 0.000 0.861 127 R HN 0.410 nan 8.270 nan 0.000 0.440 128 T N 1.087 115.641 114.554 0.001 0.000 2.652 128 T HA -0.184 4.166 4.350 0.000 0.000 0.267 128 T C 1.964 176.673 174.700 0.014 0.000 1.039 128 T CA 1.642 63.748 62.100 0.010 0.000 1.153 128 T CB -0.279 68.603 68.868 0.023 0.000 0.863 128 T HN 0.402 nan 8.240 nan 0.000 0.428 129 A N 0.899 123.731 122.820 0.019 0.000 1.902 129 A HA -0.039 4.281 4.320 0.000 0.000 0.217 129 A C 2.301 179.887 177.584 0.004 0.000 1.181 129 A CA 1.338 53.391 52.037 0.026 0.000 0.623 129 A CB -0.799 18.219 19.000 0.030 0.000 0.818 129 A HN 0.538 nan 8.150 nan 0.000 0.443 130 I N -0.091 120.463 120.570 -0.028 0.000 2.226 130 I HA -0.233 3.937 4.170 0.000 0.000 0.245 130 I C 1.812 177.897 176.117 -0.054 0.000 1.100 130 I CA 1.442 62.703 61.300 -0.066 0.000 1.374 130 I CB -0.455 37.477 38.000 -0.115 0.000 1.057 130 I HN 0.254 nan 8.210 nan 0.000 0.413 131 D N 0.594 120.973 120.400 -0.036 0.000 2.144 131 D HA -0.199 4.441 4.640 0.000 0.000 0.199 131 D C 1.868 178.163 176.300 -0.008 0.000 0.984 131 D CA 1.231 55.215 54.000 -0.027 0.000 0.834 131 D CB -0.504 40.284 40.800 -0.020 0.000 0.955 131 D HN 0.258 nan 8.370 nan 0.000 0.465 132 N N 0.286 118.991 118.700 0.009 0.000 2.106 132 N HA -0.084 4.656 4.740 0.000 0.000 0.188 132 N C 1.841 177.382 175.510 0.052 0.000 1.029 132 N CA 0.920 53.990 53.050 0.032 0.000 0.848 132 N CB -0.161 38.360 38.487 0.056 0.000 1.007 132 N HN 0.113 nan 8.380 nan 0.000 0.423 133 M N -0.538 119.089 119.600 0.045 0.000 2.080 133 M HA -0.159 4.321 4.480 0.000 0.000 0.260 133 M C 2.031 178.354 176.300 0.039 0.000 1.068 133 M CA 1.228 56.559 55.300 0.052 0.000 1.109 133 M CB -0.427 32.183 32.600 0.017 0.000 1.342 133 M HN 0.000 nan 8.290 nan 0.000 0.405 134 V N 0.658 120.570 119.914 -0.003 0.000 2.332 134 V HA -0.291 3.829 4.120 0.000 0.000 0.248 134 V C 2.426 178.526 176.094 0.009 0.000 1.055 134 V CA 1.838 64.129 62.300 -0.015 0.000 1.038 134 V CB -0.822 30.972 31.823 -0.049 0.000 0.651 134 V HN 0.483 nan 8.190 nan 0.000 0.450 135 K N -0.327 120.080 120.400 0.011 0.000 2.103 135 K HA -0.166 4.154 4.320 0.000 0.000 0.207 135 K C 1.988 178.605 176.600 0.028 0.000 1.048 135 K CA 1.730 58.023 56.287 0.010 0.000 0.930 135 K CB -0.144 32.356 32.500 0.001 0.000 0.716 135 K HN 0.403 nan 8.250 nan 0.000 0.444 136 M N 0.848 120.496 119.600 0.081 0.000 2.595 136 M HA -0.006 4.474 4.480 0.000 0.000 0.248 136 M C 0.056 176.462 176.300 0.177 0.000 1.119 136 M CA -0.053 55.339 55.300 0.153 0.000 1.079 136 M CB 0.195 32.996 32.600 0.334 0.000 1.472 136 M HN 0.030 nan 8.290 nan 0.000 0.501 137 L N 1.074 122.369 121.223 0.119 0.000 2.331 137 L HA 0.422 4.762 4.340 0.000 0.000 0.278 137 L C 0.331 177.231 176.870 0.050 0.000 1.106 137 L CA -0.238 54.669 54.840 0.112 0.000 0.824 137 L CB 0.746 42.851 42.059 0.077 0.000 1.142 137 L HN 0.064 nan 8.230 nan 0.000 0.443 138 A N 6.595 129.443 122.820 0.046 0.000 2.366 138 A HA 0.549 4.869 4.320 0.000 0.000 0.249 138 A C -2.321 175.263 177.584 0.000 0.000 1.084 138 A CA -1.253 50.787 52.037 0.004 0.000 0.794 138 A CB -0.637 18.365 19.000 0.003 0.000 1.034 138 A HN 0.652 nan 8.150 nan 0.000 0.491 139 P HA 0.187 nan 4.420 nan 0.000 0.261 139 P C 0.930 178.218 177.300 -0.020 0.000 1.183 139 P CA 1.988 65.077 63.100 -0.018 0.000 0.761 139 P CB 0.333 32.023 31.700 -0.017 0.000 0.785 140 G N 2.078 110.849 108.800 -0.048 0.000 2.179 140 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 140 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 140 G C 0.618 175.455 174.900 -0.106 0.000 0.977 140 G CA -0.190 44.866 45.100 -0.073 0.000 0.641 140 G HN 0.887 nan 8.290 nan 0.000 0.533 141 G N -0.681 108.086 108.800 -0.055 0.000 2.594 141 G HA2 0.523 4.483 3.960 0.000 0.000 0.243 141 G HA3 0.523 4.483 3.960 0.000 0.000 0.243 141 G C -0.418 174.429 174.900 -0.088 0.000 1.229 141 G CA -0.064 45.048 45.100 0.021 0.000 0.843 141 G HN 0.548 nan 8.290 nan 0.000 0.578 142 H N -1.066 118.056 119.070 0.087 0.000 2.569 142 H HA 0.562 5.118 4.556 0.000 0.000 0.357 142 H C -0.397 175.003 175.328 0.120 0.000 1.153 142 H CA -0.614 55.495 56.048 0.102 0.000 1.193 142 H CB 2.248 32.058 29.762 0.079 0.000 1.602 142 H HN 0.449 nan 8.280 nan 0.000 0.523 143 L N 2.793 124.186 121.223 0.282 0.000 2.362 143 L HA 0.604 4.944 4.340 0.000 0.000 0.275 143 L C -1.386 175.672 176.870 0.313 0.000 0.998 143 L CA -0.899 54.086 54.840 0.242 0.000 0.820 143 L CB 1.071 43.235 42.059 0.174 0.000 1.270 143 L HN 0.415 nan 8.230 nan 0.000 0.415 144 V N 5.511 125.558 119.914 0.222 0.000 2.357 144 V HA 0.395 4.515 4.120 0.000 0.000 0.284 144 V C -0.663 175.552 176.094 0.201 0.000 1.018 144 V CA -0.377 62.036 62.300 0.188 0.000 0.841 144 V CB 1.331 33.200 31.823 0.077 0.000 0.991 144 V HN 0.579 nan 8.190 nan 0.000 0.437 145 F N 3.934 123.961 119.950 0.128 0.000 2.508 145 F HA 0.909 5.436 4.527 0.000 0.000 0.325 145 F C 0.272 176.105 175.800 0.054 0.000 1.090 145 F CA -0.516 57.543 58.000 0.098 0.000 0.945 145 F CB 2.064 41.181 39.000 0.194 0.000 1.156 145 F HN 0.553 nan 8.300 nan 0.000 0.463 146 G N 2.457 110.636 108.800 -1.035 0.000 2.719 146 G HA2 0.551 4.511 3.960 0.000 0.000 0.298 146 G HA3 0.551 4.511 3.960 0.000 0.000 0.298 146 G C -1.961 172.406 174.900 -0.890 0.000 1.411 146 G CA -0.758 43.869 45.100 -0.789 0.000 0.991 146 G HN 0.864 nan 8.290 nan 0.000 0.509 147 S N -0.383 115.005 115.700 -0.519 0.000 2.558 147 S HA 0.689 5.159 4.470 0.000 0.000 0.277 147 S C 0.101 174.697 174.600 -0.007 0.000 1.143 147 S CA 0.158 58.255 58.200 -0.171 0.000 0.865 147 S CB 1.172 64.336 63.200 -0.061 0.000 1.102 147 S HN 2.045 nan 8.310 nan 0.000 0.454 148 A N 3.632 126.496 122.820 0.074 0.000 2.561 148 A HA 0.360 4.680 4.320 0.000 0.000 0.234 148 A C 0.600 178.116 177.584 -0.115 0.000 1.055 148 A CA 0.394 52.393 52.037 -0.063 0.000 0.756 148 A CB -0.089 18.743 19.000 -0.280 0.000 0.986 148 A HN 0.850 nan 8.150 nan 0.000 0.505 149 R N 1.093 121.511 120.500 -0.138 0.000 2.784 149 R HA 0.045 4.385 4.340 0.000 0.000 0.266 149 R C 0.305 176.506 176.300 -0.166 0.000 1.044 149 R CA -0.317 55.719 56.100 -0.107 0.000 1.151 149 R CB 0.253 30.495 30.300 -0.095 0.000 1.037 149 R HN 0.796 nan 8.270 nan 0.000 0.478 150 D N 1.464 121.809 120.400 -0.092 0.000 2.126 150 D HA -0.237 4.403 4.640 0.000 0.000 0.190 150 D C 1.802 178.008 176.300 -0.156 0.000 1.001 150 D CA 2.244 56.189 54.000 -0.092 0.000 0.841 150 D CB -0.412 40.360 40.800 -0.046 0.000 0.949 150 D HN 0.667 nan 8.370 nan 0.000 0.446 151 A N 0.208 122.936 122.820 -0.153 0.000 1.892 151 A HA -0.231 4.089 4.320 0.000 0.000 0.218 151 A C 2.364 179.777 177.584 -0.285 0.000 1.188 151 A CA 3.038 54.971 52.037 -0.173 0.000 0.631 151 A CB -1.161 17.757 19.000 -0.137 0.000 0.822 151 A HN 0.405 nan 8.150 nan 0.000 0.447 152 T N -2.449 111.860 114.554 -0.409 0.000 2.857 152 T HA -0.155 4.195 4.350 0.000 0.000 0.266 152 T C 1.843 175.898 174.700 -1.074 0.000 1.048 152 T CA 1.854 63.516 62.100 -0.730 0.000 1.139 152 T CB -0.918 67.476 68.868 -0.789 0.000 0.874 152 T HN 0.451 nan 8.240 nan 0.000 0.455 153 C N 1.245 120.086 119.300 -0.765 0.000 2.413 153 C HA 0.066 4.526 4.460 0.000 0.000 0.276 153 C C 3.046 177.909 174.990 -0.210 0.000 1.248 153 C CA 0.856 59.569 59.018 -0.508 0.000 1.742 153 C CB -1.141 26.419 27.740 -0.301 0.000 2.017 153 C HN 0.627 nan 8.230 nan 0.000 0.481 154 R N 0.317 120.702 120.500 -0.192 0.000 2.090 154 R HA -0.086 4.254 4.340 0.000 0.000 0.228 154 R C 2.391 178.627 176.300 -0.107 0.000 1.110 154 R CA 0.977 57.016 56.100 -0.101 0.000 0.973 154 R CB -0.406 29.846 30.300 -0.079 0.000 0.869 154 R HN 0.546 nan 8.270 nan 0.000 0.440 155 R N 0.437 120.830 120.500 -0.179 0.000 2.105 155 R HA -0.158 4.182 4.340 0.000 0.000 0.239 155 R C 0.897 177.219 176.300 0.036 0.000 1.135 155 R CA 1.421 57.454 56.100 -0.112 0.000 0.967 155 R CB -0.022 30.170 30.300 -0.180 0.000 0.861 155 R HN 0.261 nan 8.270 nan 0.000 0.442 156 W N -0.096 121.124 121.300 -0.134 0.000 3.292 156 W HA 0.363 5.023 4.660 0.000 0.000 0.263 156 W C 1.029 177.308 176.519 -0.400 0.000 1.318 156 W CA 0.570 57.795 57.345 -0.201 0.000 1.663 156 W CB -0.371 29.000 29.460 -0.149 0.000 1.114 156 W HN 0.484 nan 8.180 nan 0.000 0.706 157 G N 0.123 108.855 108.800 -0.113 0.000 2.141 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 157 G C 0.234 175.010 174.900 -0.208 0.000 0.982 157 G CA 0.162 45.163 45.100 -0.166 0.000 0.662 157 G HN 0.347 nan 8.290 nan 0.000 0.527 158 H N -1.292 117.825 119.070 0.078 0.000 2.570 158 H HA 0.574 5.130 4.556 0.000 0.000 0.342 158 H C 1.365 176.709 175.328 0.027 0.000 1.245 158 H CA 0.009 56.099 56.048 0.070 0.000 1.318 158 H CB 1.647 31.460 29.762 0.085 0.000 1.694 158 H HN -0.025 nan 8.280 nan 0.000 0.592 159 V N -0.464 119.558 119.914 0.179 0.000 2.685 159 V HA 0.223 4.343 4.120 0.000 0.000 0.244 159 V C 0.927 177.057 176.094 0.060 0.000 1.054 159 V CA 1.386 63.741 62.300 0.090 0.000 1.076 159 V CB -0.045 31.827 31.823 0.081 0.000 0.725 159 V HN 0.873 nan 8.190 nan 0.000 0.467 160 A N -1.642 121.224 122.820 0.076 0.000 2.581 160 A HA 0.817 5.137 4.320 0.000 0.000 0.290 160 A C -0.262 177.365 177.584 0.072 0.000 1.119 160 A CA 0.128 52.193 52.037 0.047 0.000 0.670 160 A CB 1.010 20.033 19.000 0.038 0.000 1.280 160 A HN 0.337 nan 8.150 nan 0.000 0.425 161 G N -1.583 107.252 108.800 0.058 0.000 3.195 161 G HA2 0.666 4.626 3.960 0.000 0.000 0.217 161 G HA3 0.666 4.626 3.960 0.000 0.000 0.217 161 G C 1.031 176.042 174.900 0.185 0.000 1.166 161 G CA 0.573 45.734 45.100 0.101 0.000 0.812 161 G HN 1.723 nan 8.290 nan 0.000 0.617 162 A N -0.159 122.787 122.820 0.209 0.000 1.859 162 A HA -0.053 4.268 4.320 0.000 0.000 0.217 162 A C 2.062 179.795 177.584 0.249 0.000 1.198 162 A CA 2.600 54.855 52.037 0.362 0.000 0.629 162 A CB -0.861 18.280 19.000 0.235 0.000 0.830 162 A HN 0.610 nan 8.150 nan 0.000 0.446 163 E N -0.667 119.610 120.200 0.128 0.000 2.058 163 E HA -0.126 4.224 4.350 0.000 0.000 0.194 163 E C 2.121 178.750 176.600 0.047 0.000 0.997 163 E CA 1.873 58.321 56.400 0.081 0.000 0.801 163 E CB -0.613 29.111 29.700 0.041 0.000 0.746 163 E HN 0.605 nan 8.360 nan 0.000 0.450 164 T N 0.220 114.794 114.554 0.033 0.000 2.746 164 T HA -0.134 4.216 4.350 0.000 0.000 0.267 164 T C 1.998 176.668 174.700 -0.049 0.000 1.039 164 T CA 1.327 63.426 62.100 -0.000 0.000 1.142 164 T CB -0.273 68.599 68.868 0.007 0.000 0.866 164 T HN -0.025 nan 8.240 nan 0.000 0.444 165 V N 1.127 120.990 119.914 -0.085 0.000 2.379 165 V HA -0.063 4.057 4.120 0.000 0.000 0.245 165 V C 2.378 178.250 176.094 -0.370 0.000 1.044 165 V CA 1.189 63.320 62.300 -0.282 0.000 1.036 165 V CB -0.560 30.988 31.823 -0.459 0.000 0.664 165 V HN 0.473 nan 8.190 nan 0.000 0.453 166 I N 0.194 120.632 120.570 -0.220 0.000 2.208 166 I HA -0.259 3.911 4.170 0.000 0.000 0.245 166 I C 2.552 178.657 176.117 -0.020 0.000 1.097 166 I CA 1.882 63.162 61.300 -0.033 0.000 1.363 166 I CB -0.616 37.505 38.000 0.201 0.000 1.051 166 I HN 0.329 nan 8.210 nan 0.000 0.413 167 T N 1.130 115.669 114.554 -0.024 0.000 2.720 167 T HA -0.154 4.196 4.350 0.000 0.000 0.268 167 T C 1.866 176.525 174.700 -0.067 0.000 1.037 167 T CA 1.473 63.560 62.100 -0.021 0.000 1.144 167 T CB -0.268 68.591 68.868 -0.015 0.000 0.864 167 T HN 0.251 nan 8.240 nan 0.000 0.444 168 I N 0.461 120.961 120.570 -0.117 0.000 2.252 168 I HA -0.074 4.097 4.170 0.000 0.000 0.245 168 I C 2.189 178.190 176.117 -0.195 0.000 1.102 168 I CA 0.987 62.206 61.300 -0.135 0.000 1.385 168 I CB -0.331 37.586 38.000 -0.138 0.000 1.064 168 I HN 0.173 nan 8.210 nan 0.000 0.414 169 L N 0.007 121.035 121.223 -0.325 0.000 2.131 169 L HA -0.184 4.156 4.340 0.000 0.000 0.210 169 L C 2.409 179.066 176.870 -0.355 0.000 1.092 169 L CA 1.367 55.899 54.840 -0.513 0.000 0.759 169 L CB -0.759 40.650 42.059 -1.083 0.000 0.903 169 L HN 0.255 nan 8.230 nan 0.000 0.435 170 T N -1.244 113.226 114.554 -0.141 0.000 3.035 170 T HA -0.128 4.222 4.350 0.000 0.000 0.268 170 T C 1.609 176.305 174.700 -0.006 0.000 1.109 170 T CA 0.713 62.835 62.100 0.036 0.000 1.119 170 T CB -0.082 68.854 68.868 0.114 0.000 0.900 170 T HN 0.380 nan 8.240 nan 0.000 0.503 171 E N 1.090 121.260 120.200 -0.051 0.000 2.085 171 E HA -0.099 4.251 4.350 0.000 0.000 0.194 171 E C 2.320 178.897 176.600 -0.038 0.000 0.994 171 E CA 1.305 57.680 56.400 -0.041 0.000 0.801 171 E CB -0.080 29.588 29.700 -0.054 0.000 0.743 171 E HN 0.528 nan 8.360 nan 0.000 0.453 172 A N -0.038 122.745 122.820 -0.062 0.000 1.993 172 A HA 0.212 4.532 4.320 0.000 0.000 0.207 172 A C 0.862 178.425 177.584 -0.036 0.000 1.224 172 A CA 0.029 52.033 52.037 -0.054 0.000 0.749 172 A CB 0.355 19.309 19.000 -0.077 0.000 0.884 172 A HN 0.013 nan 8.150 nan 0.000 0.467 173 L N 0.071 121.271 121.223 -0.038 0.000 2.330 173 L HA 0.429 4.769 4.340 0.000 0.000 0.271 173 L C -0.568 176.396 176.870 0.156 0.000 1.013 173 L CA -0.812 54.053 54.840 0.042 0.000 0.816 173 L CB 1.958 44.026 42.059 0.015 0.000 1.287 173 L HN -0.092 nan 8.230 nan 0.000 0.435 174 T N 0.786 115.432 114.554 0.153 0.000 2.761 174 T HA 0.094 4.444 4.350 0.000 0.000 0.296 174 T C -0.042 174.767 174.700 0.181 0.000 0.934 174 T CA -0.253 61.927 62.100 0.133 0.000 1.091 174 T CB 0.653 69.556 68.868 0.058 0.000 0.896 174 T HN 0.484 nan 8.240 nan 0.000 0.515 175 E N 2.955 123.223 120.200 0.113 0.000 2.290 175 E HA 0.189 4.540 4.350 0.000 0.000 0.277 175 E C 0.128 176.658 176.600 -0.117 0.000 1.035 175 E CA -0.328 55.962 56.400 -0.184 0.000 0.873 175 E CB 0.652 30.215 29.700 -0.228 0.000 1.029 175 E HN 0.368 nan 8.360 nan 0.000 0.419 176 V N 4.039 123.868 119.914 -0.141 0.000 3.379 176 V HA 0.139 4.259 4.120 0.000 0.000 0.249 176 V C 0.331 176.379 176.094 -0.077 0.000 1.184 176 V CA 0.644 62.913 62.300 -0.052 0.000 1.106 176 V CB 0.314 32.159 31.823 0.035 0.000 0.826 176 V HN 0.774 nan 8.190 nan 0.000 0.465 177 E N 0.291 120.408 120.200 -0.137 0.000 2.380 177 E HA 0.516 4.866 4.350 0.000 0.000 0.281 177 E C -1.077 175.439 176.600 -0.139 0.000 0.999 177 E CA -0.809 55.528 56.400 -0.106 0.000 0.800 177 E CB 1.859 31.515 29.700 -0.074 0.000 1.228 177 E HN 0.366 nan 8.360 nan 0.000 0.436 178 R N 1.223 121.669 120.500 -0.090 0.000 2.855 178 R HA 0.883 5.223 4.340 0.000 0.000 0.266 178 R C -1.675 174.603 176.300 -0.036 0.000 1.034 178 R CA -0.918 55.141 56.100 -0.067 0.000 0.944 178 R CB 2.143 32.411 30.300 -0.054 0.000 1.219 178 R HN 0.249 nan 8.270 nan 0.000 0.474 179 V N 0.093 119.994 119.914 -0.021 0.000 3.077 179 V HA 0.308 4.428 4.120 0.000 0.000 0.299 179 V C -1.655 174.440 176.094 0.002 0.000 1.276 179 V CA -0.561 61.733 62.300 -0.011 0.000 0.993 179 V CB 2.432 34.246 31.823 -0.016 0.000 1.076 179 V HN 0.904 nan 8.190 nan 0.000 0.434 180 Q N 3.585 123.393 119.800 0.013 0.000 2.306 180 Q HA 0.712 5.052 4.340 0.000 0.000 0.265 180 Q C -1.671 174.358 176.000 0.048 0.000 1.022 180 Q CA -0.499 55.322 55.803 0.030 0.000 0.853 180 Q CB 2.007 30.762 28.738 0.028 0.000 1.327 180 Q HN 0.863 nan 8.270 nan 0.000 0.449 181 C N 2.805 122.157 119.300 0.087 0.000 2.431 181 C HA 0.525 4.985 4.460 0.000 0.000 0.321 181 C C -0.771 174.390 174.990 0.285 0.000 1.202 181 C CA -0.598 58.509 59.018 0.150 0.000 1.398 181 C CB 1.578 29.381 27.740 0.105 0.000 2.047 181 C HN 0.858 nan 8.230 nan 0.000 0.465 182 Q N 0.804 120.761 119.800 0.260 0.000 2.356 182 Q HA 0.699 5.039 4.340 0.000 0.000 0.270 182 Q C 0.204 176.300 176.000 0.159 0.000 1.058 182 Q CA 0.086 55.980 55.803 0.152 0.000 0.802 182 Q CB 2.033 30.808 28.738 0.061 0.000 1.303 182 Q HN 0.950 nan 8.270 nan 0.000 0.444 183 G N 0.578 109.283 108.800 -0.157 0.000 3.247 183 G HA2 0.116 4.076 3.960 0.000 0.000 0.163 183 G HA3 0.116 4.076 3.960 0.000 0.000 0.163 183 G C -0.038 174.783 174.900 -0.133 0.000 1.206 183 G CA -0.135 44.866 45.100 -0.164 0.000 0.918 183 G HN 0.611 nan 8.290 nan 0.000 0.625 184 Q N -0.723 118.993 119.800 -0.140 0.000 2.398 184 Q HA 0.198 4.538 4.340 0.000 0.000 0.204 184 Q C 0.818 176.771 176.000 -0.077 0.000 0.932 184 Q CA 0.620 56.382 55.803 -0.069 0.000 0.916 184 Q CB 0.358 29.078 28.738 -0.031 0.000 1.024 184 Q HN 0.485 nan 8.270 nan 0.000 0.504 185 S N -2.323 113.303 115.700 -0.123 0.000 2.704 185 S HA 0.622 5.092 4.470 0.000 0.000 0.296 185 S C 0.601 175.136 174.600 -0.108 0.000 1.138 185 S CA -0.423 57.726 58.200 -0.086 0.000 0.875 185 S CB 1.286 64.457 63.200 -0.048 0.000 1.151 185 S HN 0.051 nan 8.310 nan 0.000 0.500 186 A N 0.332 123.108 122.820 -0.072 0.000 2.032 186 A HA -0.089 4.231 4.320 0.000 0.000 0.221 186 A C 1.351 178.878 177.584 -0.096 0.000 1.165 186 A CA 1.973 53.960 52.037 -0.083 0.000 0.645 186 A CB -1.120 17.840 19.000 -0.066 0.000 0.807 186 A HN 0.798 nan 8.150 nan 0.000 0.453 187 D N -0.089 120.291 120.400 -0.033 0.000 2.347 187 D HA 0.026 4.666 4.640 0.000 0.000 0.215 187 D C 0.150 176.452 176.300 0.002 0.000 0.976 187 D CA 0.596 54.654 54.000 0.097 0.000 0.884 187 D CB 0.042 41.016 40.800 0.289 0.000 0.915 187 D HN 0.619 nan 8.370 nan 0.000 0.526 188 E N 0.854 120.891 120.200 -0.270 0.000 2.376 188 E HA 0.238 4.588 4.350 0.000 0.000 0.236 188 E C -0.973 175.326 176.600 -0.503 0.000 0.962 188 E CA -0.261 55.662 56.400 -0.795 0.000 0.768 188 E CB 0.906 29.789 29.700 -1.362 0.000 1.236 188 E HN -0.132 nan 8.360 nan 0.000 0.431 189 D N 2.596 122.906 120.400 -0.150 0.000 2.634 189 D HA 0.062 4.702 4.640 0.000 0.000 0.236 189 D C -1.657 174.678 176.300 0.058 0.000 1.323 189 D CA -0.337 53.649 54.000 -0.023 0.000 0.884 189 D CB 0.246 40.995 40.800 -0.085 0.000 1.496 189 D HN 0.338 nan 8.370 nan 0.000 0.525 190 C N 3.317 122.721 119.300 0.173 0.000 2.358 190 C HA 0.814 5.274 4.460 0.000 0.000 0.342 190 C C -0.772 174.252 174.990 0.057 0.000 1.234 190 C CA -0.603 58.492 59.018 0.127 0.000 1.969 190 C CB 0.332 28.175 27.740 0.172 0.000 2.346 190 C HN 0.583 nan 8.230 nan 0.000 0.525 191 L N 6.306 127.540 121.223 0.019 0.000 2.325 191 L HA 0.760 5.100 4.340 0.000 0.000 0.281 191 L C -1.045 175.815 176.870 -0.016 0.000 1.004 191 L CA -0.080 54.775 54.840 0.025 0.000 0.823 191 L CB 1.199 43.298 42.059 0.066 0.000 1.236 191 L HN 0.633 nan 8.230 nan 0.000 0.415 192 L N 4.922 126.136 121.223 -0.016 0.000 2.346 192 L HA 0.966 5.306 4.340 0.000 0.000 0.274 192 L C -0.303 176.581 176.870 0.023 0.000 1.007 192 L CA -0.220 54.596 54.840 -0.040 0.000 0.818 192 L CB 1.912 43.929 42.059 -0.069 0.000 1.284 192 L HN 0.746 nan 8.230 nan 0.000 0.424 193 A N 2.575 125.448 122.820 0.087 0.000 2.515 193 A HA 0.846 5.166 4.320 0.000 0.000 0.298 193 A C -1.125 176.421 177.584 -0.064 0.000 1.059 193 A CA -0.690 51.317 52.037 -0.050 0.000 0.698 193 A CB 1.685 20.613 19.000 -0.122 0.000 1.289 193 A HN 0.666 nan 8.150 nan 0.000 0.404 194 R N 1.400 121.760 120.500 -0.233 0.000 2.387 194 R HA 0.700 5.040 4.340 0.000 0.000 0.314 194 R C -1.896 174.218 176.300 -0.310 0.000 0.958 194 R CA -0.292 55.748 56.100 -0.100 0.000 0.846 194 R CB 0.660 30.939 30.300 -0.035 0.000 1.147 194 R HN 0.545 nan 8.270 nan 0.000 0.447 195 F N 2.304 122.332 119.950 0.131 0.000 2.522 195 F HA 0.523 5.051 4.527 0.000 0.000 0.324 195 F C 0.386 176.230 175.800 0.074 0.000 1.077 195 F CA -0.837 57.216 58.000 0.088 0.000 0.944 195 F CB 1.839 40.867 39.000 0.047 0.000 1.175 195 F HN 0.328 nan 8.300 nan 0.000 0.468 196 R N 1.708 122.291 120.500 0.138 0.000 2.589 196 R HA 0.338 4.678 4.340 0.000 0.000 0.293 196 R C -0.728 175.533 176.300 -0.065 0.000 0.963 196 R CA -0.863 55.139 56.100 -0.163 0.000 0.905 196 R CB 1.069 31.206 30.300 -0.272 0.000 1.144 196 R HN 0.645 nan 8.270 nan 0.000 0.459 197 N N 4.953 123.584 118.700 -0.115 0.000 2.431 197 N HA 0.059 4.799 4.740 0.000 0.000 0.265 197 N C -1.768 173.708 175.510 -0.056 0.000 1.184 197 N CA -1.772 51.244 53.050 -0.056 0.000 0.943 197 N CB 1.266 39.725 38.487 -0.047 0.000 1.080 197 N HN 0.453 nan 8.380 nan 0.000 0.477 198 P HA -0.031 nan 4.420 nan 0.000 0.234 198 P C -0.677 176.611 177.300 -0.021 0.000 1.167 198 P CA 0.872 63.960 63.100 -0.021 0.000 0.763 198 P CB 0.325 32.021 31.700 -0.007 0.000 0.835 199 E N 0.000 120.186 120.200 -0.023 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 199 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440