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 2z85_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALFTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 V N 1.747 121.646 119.914 -0.024 0.000 2.427 3 V HA -0.123 3.900 4.120 -0.162 0.000 0.248 3 V C 1.955 177.979 176.094 -0.118 0.000 1.051 3 V CA 1.943 64.176 62.300 -0.112 0.000 1.048 3 V CB -0.861 30.849 31.823 -0.188 0.000 0.666 3 V HN 0.490 nan 8.190 nan 0.000 0.456 4 Y N 0.875 121.138 120.300 -0.062 0.000 2.181 4 Y HA -0.194 4.259 4.550 -0.161 0.000 0.288 4 Y C 2.500 178.365 175.900 -0.057 0.000 1.146 4 Y CA 1.742 59.807 58.100 -0.059 0.000 1.164 4 Y CB -0.397 38.036 38.460 -0.045 0.000 0.982 4 Y HN 0.306 nan 8.280 nan 0.000 0.515 5 D N -0.568 119.898 120.400 0.111 0.000 2.117 5 D HA -0.169 4.374 4.640 -0.162 0.000 0.197 5 D C 2.248 178.550 176.300 0.003 0.000 0.987 5 D CA 1.407 55.434 54.000 0.044 0.000 0.829 5 D CB -0.507 40.308 40.800 0.026 0.000 0.961 5 D HN 0.343 nan 8.370 nan 0.000 0.460 6 A N 0.965 123.771 122.820 -0.024 0.000 1.930 6 A HA 0.013 4.235 4.320 -0.162 0.000 0.217 6 A C 2.290 179.829 177.584 -0.075 0.000 1.175 6 A CA 1.896 53.900 52.037 -0.055 0.000 0.627 6 A CB -0.613 18.338 19.000 -0.081 0.000 0.815 6 A HN 0.222 nan 8.150 nan 0.000 0.443 7 A N -0.165 122.603 122.820 -0.087 0.000 2.019 7 A HA 0.194 4.416 4.320 -0.162 0.000 0.219 7 A C 2.332 179.881 177.584 -0.059 0.000 1.164 7 A CA 1.723 53.698 52.037 -0.104 0.000 0.644 7 A CB -0.768 18.154 19.000 -0.129 0.000 0.805 7 A HN 1.037 nan 8.150 nan 0.000 0.449 8 A N -1.109 121.698 122.820 -0.023 0.000 2.121 8 A HA -0.116 4.106 4.320 -0.162 0.000 0.218 8 A C 1.940 179.505 177.584 -0.033 0.000 1.154 8 A CA 1.273 53.301 52.037 -0.015 0.000 0.679 8 A CB -0.297 18.704 19.000 0.001 0.000 0.795 8 A HN 0.499 nan 8.150 nan 0.000 0.458 9 Q N -0.414 119.359 119.800 -0.045 0.000 2.435 9 Q HA 0.083 4.326 4.340 -0.162 0.000 0.207 9 Q C 0.210 176.170 176.000 -0.066 0.000 0.956 9 Q CA 0.406 56.179 55.803 -0.049 0.000 0.917 9 Q CB -0.220 28.488 28.738 -0.049 0.000 0.997 9 Q HN 0.639 nan 8.270 nan 0.000 0.497 10 L N 3.070 124.245 121.223 -0.080 0.000 2.395 10 L HA 0.082 4.325 4.340 -0.162 0.000 0.268 10 L C 0.771 177.593 176.870 -0.079 0.000 1.223 10 L CA -0.366 54.414 54.840 -0.100 0.000 1.093 10 L CB -0.512 41.471 42.059 -0.127 0.000 1.349 10 L HN 0.033 nan 8.230 nan 0.000 0.427 11 T N -1.835 112.677 114.554 -0.069 0.000 2.754 11 T HA 0.321 4.573 4.350 -0.162 0.000 0.286 11 T C 1.479 176.144 174.700 -0.058 0.000 0.997 11 T CA -0.079 61.988 62.100 -0.055 0.000 0.982 11 T CB 1.636 70.476 68.868 -0.047 0.000 1.027 11 T HN 0.415 nan 8.240 nan 0.000 0.529 12 A N 0.841 123.634 122.820 -0.045 0.000 1.892 12 A HA -0.135 4.088 4.320 -0.162 0.000 0.218 12 A C 2.051 179.609 177.584 -0.044 0.000 1.188 12 A CA 1.924 53.937 52.037 -0.040 0.000 0.631 12 A CB -1.108 17.876 19.000 -0.028 0.000 0.822 12 A HN 0.908 nan 8.150 nan 0.000 0.447 13 D N -0.440 119.932 120.400 -0.046 0.000 2.144 13 D HA -0.076 4.467 4.640 -0.162 0.000 0.200 13 D C 2.072 178.328 176.300 -0.074 0.000 0.978 13 D CA 1.310 55.279 54.000 -0.052 0.000 0.833 13 D CB -0.444 40.325 40.800 -0.052 0.000 0.961 13 D HN 0.239 nan 8.370 nan 0.000 0.470 14 V N 1.378 121.241 119.914 -0.085 0.000 2.307 14 V HA -0.220 3.802 4.120 -0.162 0.000 0.245 14 V C 2.338 178.351 176.094 -0.135 0.000 1.045 14 V CA 1.504 63.736 62.300 -0.115 0.000 1.024 14 V CB -0.320 31.433 31.823 -0.116 0.000 0.651 14 V HN 0.180 nan 8.190 nan 0.000 0.449 15 K N 0.178 120.508 120.400 -0.117 0.000 2.097 15 K HA -0.237 3.985 4.320 -0.162 0.000 0.206 15 K C 2.213 178.765 176.600 -0.081 0.000 1.049 15 K CA 1.465 57.678 56.287 -0.123 0.000 0.933 15 K CB -0.201 32.241 32.500 -0.096 0.000 0.717 15 K HN 0.250 nan 8.250 nan 0.000 0.442 16 K N 1.823 122.196 120.400 -0.046 0.000 2.057 16 K HA -0.144 4.079 4.320 -0.162 0.000 0.206 16 K C 1.404 178.031 176.600 0.045 0.000 1.050 16 K CA 1.777 58.066 56.287 0.002 0.000 0.935 16 K CB -0.171 32.334 32.500 0.007 0.000 0.715 16 K HN -0.002 nan 8.250 nan 0.000 0.439 17 D N 0.221 120.629 120.400 0.014 0.000 2.178 17 D HA -0.098 4.445 4.640 -0.162 0.000 0.202 17 D C 1.910 178.311 176.300 0.168 0.000 0.974 17 D CA 0.903 54.970 54.000 0.111 0.000 0.841 17 D CB -0.028 40.688 40.800 -0.141 0.000 0.953 17 D HN 0.209 nan 8.370 nan 0.000 0.478 18 L N 0.355 121.539 121.223 -0.064 0.000 2.027 18 L HA -0.111 4.132 4.340 -0.162 0.000 0.206 18 L C 2.616 179.487 176.870 0.001 0.000 1.074 18 L CA 1.101 55.795 54.840 -0.243 0.000 0.745 18 L CB -0.193 41.552 42.059 -0.523 0.000 0.898 18 L HN -0.065 nan 8.230 nan 0.000 0.433 19 R N -0.138 120.373 120.500 0.018 0.000 2.081 19 R HA -0.156 4.087 4.340 -0.162 0.000 0.235 19 R C 1.918 178.316 176.300 0.164 0.000 1.131 19 R CA 1.569 57.732 56.100 0.105 0.000 0.960 19 R CB -0.399 29.937 30.300 0.060 0.000 0.856 19 R HN 0.349 nan 8.270 nan 0.000 0.436 20 D N 0.098 120.591 120.400 0.155 0.000 2.117 20 D HA -0.118 4.424 4.640 -0.162 0.000 0.197 20 D C 2.046 178.376 176.300 0.049 0.000 0.987 20 D CA 1.827 55.925 54.000 0.162 0.000 0.829 20 D CB -0.195 40.762 40.800 0.262 0.000 0.961 20 D HN 0.223 nan 8.370 nan 0.000 0.460 21 S N -0.653 115.002 115.700 -0.075 0.000 2.414 21 S HA -0.119 4.254 4.470 -0.162 0.000 0.227 21 S C 1.989 176.481 174.600 -0.179 0.000 1.022 21 S CA 0.119 57.929 58.200 -0.649 0.000 0.958 21 S CB -0.826 61.995 63.200 -0.633 0.000 0.797 21 S HN 0.494 nan 8.310 nan 0.000 0.493 22 W N 2.827 124.128 121.300 0.001 0.000 2.425 22 W HA 0.026 4.586 4.660 -0.165 0.000 0.277 22 W C 1.997 178.511 176.519 -0.007 0.000 1.231 22 W CA 1.205 58.591 57.345 0.068 0.000 1.248 22 W CB -0.134 29.415 29.460 0.148 0.000 1.117 22 W HN 0.365 nan 8.180 nan 0.000 0.568 23 K N 0.400 120.801 120.400 0.002 0.000 2.152 23 K HA -0.195 4.028 4.320 -0.162 0.000 0.206 23 K C 1.590 178.096 176.600 -0.157 0.000 1.048 23 K CA 1.715 57.962 56.287 -0.067 0.000 0.933 23 K CB -0.081 32.439 32.500 0.034 0.000 0.721 23 K HN 0.081 nan 8.250 nan 0.000 0.447 24 V N 0.856 120.687 119.914 -0.138 0.000 2.521 24 V HA -0.141 3.882 4.120 -0.162 0.000 0.239 24 V C 2.215 178.161 176.094 -0.247 0.000 1.053 24 V CA 0.620 62.859 62.300 -0.101 0.000 1.073 24 V CB -0.179 31.728 31.823 0.140 0.000 0.746 24 V HN 0.209 nan 8.190 nan 0.000 0.476 25 I N 1.766 122.137 120.570 -0.331 0.000 2.208 25 I HA -0.166 3.906 4.170 -0.162 0.000 0.245 25 I C 2.445 178.114 176.117 -0.747 0.000 1.097 25 I CA 2.209 63.249 61.300 -0.432 0.000 1.363 25 I CB -1.799 35.978 38.000 -0.371 0.000 1.051 25 I HN 0.429 nan 8.210 nan 0.000 0.413 26 G N 0.159 108.164 108.800 -1.326 0.000 2.848 26 G HA2 -0.090 3.773 3.960 -0.162 0.000 0.208 26 G HA3 -0.090 3.773 3.960 -0.162 0.000 0.208 26 G C 1.578 176.033 174.900 -0.742 0.000 1.152 26 G CA 0.785 44.920 45.100 -1.608 0.000 0.789 26 G HN 0.540 nan 8.290 nan 0.000 0.531 27 S N -0.951 114.452 115.700 -0.496 0.000 2.527 27 S HA 0.035 4.407 4.470 -0.162 0.000 0.222 27 S C 0.621 175.094 174.600 -0.212 0.000 0.985 27 S CA 0.545 58.577 58.200 -0.280 0.000 0.921 27 S CB 0.355 63.438 63.200 -0.195 0.000 0.772 27 S HN 0.140 nan 8.310 nan 0.000 0.529 28 D N 0.675 120.931 120.400 -0.240 0.000 2.468 28 D HA 0.345 4.887 4.640 -0.162 0.000 0.272 28 D C 0.513 176.700 176.300 -0.188 0.000 1.221 28 D CA -0.376 53.524 54.000 -0.166 0.000 0.860 28 D CB 0.686 41.409 40.800 -0.128 0.000 1.190 28 D HN 0.078 nan 8.370 nan 0.000 0.509 29 K N 0.957 121.241 120.400 -0.193 0.000 2.097 29 K HA -0.146 4.076 4.320 -0.162 0.000 0.206 29 K C 1.749 178.285 176.600 -0.107 0.000 1.049 29 K CA 0.873 57.046 56.287 -0.189 0.000 0.933 29 K CB 0.409 32.774 32.500 -0.225 0.000 0.717 29 K HN 0.187 nan 8.250 nan 0.000 0.442 30 K N 0.596 120.959 120.400 -0.063 0.000 2.001 30 K HA -0.115 4.108 4.320 -0.162 0.000 0.208 30 K C 2.224 178.797 176.600 -0.045 0.000 1.048 30 K CA 1.570 57.836 56.287 -0.034 0.000 0.932 30 K CB -0.297 32.197 32.500 -0.011 0.000 0.715 30 K HN 0.189 nan 8.250 nan 0.000 0.437 31 G N 0.980 109.746 108.800 -0.057 0.000 2.433 31 G HA2 -0.247 3.616 3.960 -0.162 0.000 0.216 31 G HA3 -0.247 3.616 3.960 -0.162 0.000 0.216 31 G C 1.319 176.178 174.900 -0.067 0.000 1.186 31 G CA 0.855 45.922 45.100 -0.055 0.000 0.779 31 G HN 0.307 nan 8.290 nan 0.000 0.543 32 N N 1.067 119.708 118.700 -0.099 0.000 2.354 32 N HA -0.042 4.601 4.740 -0.162 0.000 0.179 32 N C 2.313 177.765 175.510 -0.096 0.000 1.021 32 N CA 1.051 54.035 53.050 -0.111 0.000 0.887 32 N CB -0.478 37.911 38.487 -0.164 0.000 0.974 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 G N 0.817 109.561 108.800 -0.092 0.000 2.402 33 G HA2 -0.144 3.718 3.960 -0.162 0.000 0.216 33 G HA3 -0.144 3.718 3.960 -0.162 0.000 0.216 33 G C 1.677 176.552 174.900 -0.041 0.000 1.162 33 G CA 0.497 45.548 45.100 -0.082 0.000 0.777 33 G HN 0.164 nan 8.290 nan 0.000 0.539 34 V N 1.472 121.372 119.914 -0.024 0.000 2.427 34 V HA -0.077 3.945 4.120 -0.162 0.000 0.248 34 V C 3.295 179.390 176.094 0.001 0.000 1.051 34 V CA 1.855 64.163 62.300 0.013 0.000 1.048 34 V CB -0.649 31.181 31.823 0.012 0.000 0.666 34 V HN 0.465 nan 8.190 nan 0.000 0.456 35 A N -0.177 122.628 122.820 -0.026 0.000 1.902 35 A HA -0.205 4.018 4.320 -0.162 0.000 0.217 35 A C 2.166 179.723 177.584 -0.044 0.000 1.181 35 A CA 2.104 54.119 52.037 -0.037 0.000 0.623 35 A CB -0.562 18.409 19.000 -0.049 0.000 0.818 35 A HN 0.444 nan 8.150 nan 0.000 0.443 36 L N -2.018 119.179 121.223 -0.043 0.000 1.994 36 L HA -0.078 4.164 4.340 -0.162 0.000 0.208 36 L C 2.197 179.061 176.870 -0.011 0.000 1.071 36 L CA 2.021 56.837 54.840 -0.041 0.000 0.745 36 L CB -0.642 41.387 42.059 -0.049 0.000 0.892 36 L HN 0.360 nan 8.230 nan 0.000 0.431 37 F N 0.063 119.877 119.950 -0.227 0.000 2.234 37 F HA -0.150 4.296 4.527 -0.135 0.000 0.299 37 F C 2.619 178.092 175.800 -0.546 0.000 1.087 37 F CA 1.614 59.381 58.000 -0.390 0.000 1.340 37 F CB -0.809 37.981 39.000 -0.349 0.000 1.031 37 F HN 0.350 nan 8.300 nan 0.000 0.500 38 T N -4.407 109.994 114.554 -0.255 0.000 2.985 38 T HA -0.098 4.155 4.350 -0.162 0.000 0.266 38 T C 1.915 176.528 174.700 -0.145 0.000 1.076 38 T CA 1.548 63.523 62.100 -0.208 0.000 1.135 38 T CB -0.829 68.014 68.868 -0.041 0.000 0.890 38 T HN 0.136 nan 8.240 nan 0.000 0.480 39 T N 2.227 116.703 114.554 -0.130 0.000 2.857 39 T HA 0.093 4.345 4.350 -0.162 0.000 0.266 39 T C 1.747 176.391 174.700 -0.093 0.000 1.048 39 T CA 0.994 63.047 62.100 -0.079 0.000 1.139 39 T CB -0.453 68.378 68.868 -0.062 0.000 0.874 39 T HN 0.257 nan 8.240 nan 0.000 0.455 40 L N 0.683 121.789 121.223 -0.195 0.000 2.012 40 L HA -0.032 4.211 4.340 -0.162 0.000 0.210 40 L C 1.863 178.708 176.870 -0.042 0.000 1.073 40 L CA 1.868 56.602 54.840 -0.176 0.000 0.748 40 L CB -0.835 41.018 42.059 -0.344 0.000 0.891 40 L HN 0.114 nan 8.230 nan 0.000 0.431 41 F N 0.130 119.946 119.950 -0.222 0.000 2.186 41 F HA -0.023 4.519 4.527 0.025 0.000 0.299 41 F C 2.574 178.319 175.800 -0.092 0.000 1.090 41 F CA 0.669 58.565 58.000 -0.174 0.000 1.307 41 F CB -1.684 37.181 39.000 -0.226 0.000 1.019 41 F HN 0.235 nan 8.300 nan 0.000 0.489 42 A N -0.103 122.785 122.820 0.113 0.000 1.898 42 A HA -0.139 4.084 4.320 -0.162 0.000 0.216 42 A C 1.919 179.528 177.584 0.040 0.000 1.181 42 A CA 1.909 53.980 52.037 0.057 0.000 0.620 42 A CB -0.638 18.379 19.000 0.028 0.000 0.819 42 A HN 0.241 nan 8.150 nan 0.000 0.442 43 D N -0.502 119.919 120.400 0.034 0.000 2.249 43 D HA 0.020 4.563 4.640 -0.162 0.000 0.205 43 D C -0.295 176.030 176.300 0.043 0.000 0.962 43 D CA 0.744 54.762 54.000 0.029 0.000 0.860 43 D CB -0.170 40.640 40.800 0.017 0.000 0.955 43 D HN 0.444 nan 8.370 nan 0.000 0.505 44 N N 0.460 119.199 118.700 0.065 0.000 2.750 44 N HA 0.069 4.712 4.740 -0.162 0.000 0.253 44 N C 0.853 176.425 175.510 0.104 0.000 1.408 44 N CA -0.131 52.968 53.050 0.082 0.000 0.780 44 N CB 1.193 39.737 38.487 0.095 0.000 1.191 44 N HN 0.000 nan 8.380 nan 0.000 0.511 45 Q N 0.711 120.547 119.800 0.061 0.000 2.197 45 Q HA -0.272 3.971 4.340 -0.162 0.000 0.207 45 Q C 1.309 177.314 176.000 0.008 0.000 0.984 45 Q CA 1.416 57.231 55.803 0.019 0.000 0.869 45 Q CB -0.163 28.569 28.738 -0.009 0.000 0.906 45 Q HN 0.532 nan 8.270 nan 0.000 0.426 46 E N 1.847 122.071 120.200 0.041 0.000 2.267 46 E HA -0.202 4.051 4.350 -0.162 0.000 0.197 46 E C 1.722 178.379 176.600 0.095 0.000 0.998 46 E CA 1.773 58.196 56.400 0.038 0.000 0.830 46 E CB -0.591 29.139 29.700 0.049 0.000 0.751 46 E HN 0.607 nan 8.360 nan 0.000 0.491 47 T N -0.777 113.901 114.554 0.206 0.000 3.072 47 T HA 0.042 4.294 4.350 -0.162 0.000 0.266 47 T C 2.056 177.024 174.700 0.448 0.000 1.127 47 T CA 0.530 62.886 62.100 0.427 0.000 1.107 47 T CB -0.515 68.640 68.868 0.477 0.000 0.910 47 T HN 0.170 nan 8.240 nan 0.000 0.513 48 I N 1.620 122.228 120.570 0.063 0.000 2.567 48 I HA 0.004 4.077 4.170 -0.162 0.000 0.257 48 I C 2.846 178.957 176.117 -0.009 0.000 1.184 48 I CA 0.915 62.096 61.300 -0.200 0.000 1.451 48 I CB -0.668 37.039 38.000 -0.489 0.000 1.089 48 I HN 0.431 nan 8.210 nan 0.000 0.441 49 G N 0.157 108.920 108.800 -0.061 0.000 2.479 49 G HA2 -0.251 3.611 3.960 -0.162 0.000 0.220 49 G HA3 -0.251 3.611 3.960 -0.162 0.000 0.220 49 G C 1.234 175.974 174.900 -0.266 0.000 1.115 49 G CA 0.537 45.519 45.100 -0.195 0.000 0.757 49 G HN 0.385 nan 8.290 nan 0.000 0.560 50 Y N -1.165 119.060 120.300 -0.125 0.000 2.511 50 Y HA 0.334 4.794 4.550 -0.151 0.000 0.279 50 Y C 0.757 176.275 175.900 -0.635 0.000 1.157 50 Y CA -0.250 57.616 58.100 -0.390 0.000 1.300 50 Y CB 0.247 38.374 38.460 -0.555 0.000 1.052 50 Y HN 0.156 nan 8.280 nan 0.000 0.529 51 F N -0.694 119.341 119.950 0.141 0.000 2.908 51 F HA 0.298 4.685 4.527 -0.233 0.000 0.328 51 F C 1.599 177.414 175.800 0.026 0.000 1.211 51 F CA -0.871 57.193 58.000 0.106 0.000 1.291 51 F CB 0.043 39.160 39.000 0.196 0.000 0.962 51 F HN -0.172 nan 8.300 nan 0.000 0.505 52 K N 1.076 121.525 120.400 0.081 0.000 2.113 52 K HA -0.219 4.004 4.320 -0.162 0.000 0.208 52 K C 2.359 179.000 176.600 0.067 0.000 1.047 52 K CA 1.504 57.817 56.287 0.043 0.000 0.928 52 K CB 0.004 32.502 32.500 -0.003 0.000 0.716 52 K HN 0.275 nan 8.250 nan 0.000 0.446 53 R N 0.682 121.231 120.500 0.081 0.000 2.159 53 R HA -0.098 4.145 4.340 -0.162 0.000 0.237 53 R C 1.979 178.344 176.300 0.108 0.000 1.131 53 R CA 1.158 57.307 56.100 0.082 0.000 0.982 53 R CB -0.157 30.189 30.300 0.078 0.000 0.868 53 R HN 0.287 nan 8.270 nan 0.000 0.453 54 L N -0.262 121.058 121.223 0.161 0.000 2.465 54 L HA 0.074 4.317 4.340 -0.162 0.000 0.224 54 L C 1.508 178.442 176.870 0.108 0.000 1.145 54 L CA 0.569 55.504 54.840 0.159 0.000 0.834 54 L CB -0.646 41.550 42.059 0.228 0.000 0.944 54 L HN 0.545 nan 8.230 nan 0.000 0.451 55 G N 0.673 109.521 108.800 0.079 0.000 2.509 55 G HA2 -0.341 3.522 3.960 -0.162 0.000 0.259 55 G HA3 -0.341 3.522 3.960 -0.162 0.000 0.259 55 G C -0.163 174.756 174.900 0.031 0.000 1.169 55 G CA 0.100 45.228 45.100 0.047 0.000 0.953 55 G HN 0.283 nan 8.290 nan 0.000 0.563 56 D N 1.734 122.151 120.400 0.027 0.000 2.455 56 D HA 0.321 4.864 4.640 -0.162 0.000 0.234 56 D C 2.038 178.355 176.300 0.028 0.000 1.224 56 D CA 0.591 54.599 54.000 0.014 0.000 0.999 56 D CB 0.384 41.192 40.800 0.014 0.000 1.072 56 D HN 1.086 nan 8.370 nan 0.000 0.514 57 V N 1.727 121.649 119.914 0.014 0.000 3.078 57 V HA -0.147 3.875 4.120 -0.162 0.000 0.265 57 V C 1.899 178.031 176.094 0.063 0.000 1.122 57 V CA 1.495 63.831 62.300 0.059 0.000 1.141 57 V CB -0.948 30.873 31.823 -0.003 0.000 0.735 57 V HN 0.470 nan 8.190 nan 0.000 0.498 58 S N -0.235 115.477 115.700 0.020 0.000 2.515 58 S HA -0.139 4.234 4.470 -0.162 0.000 0.231 58 S C 1.800 176.420 174.600 0.033 0.000 0.987 58 S CA 1.146 59.359 58.200 0.023 0.000 0.936 58 S CB -0.519 62.682 63.200 0.001 0.000 0.766 58 S HN 0.730 nan 8.310 nan 0.000 0.528 59 Q N 1.007 120.830 119.800 0.039 0.000 2.378 59 Q HA 0.230 4.473 4.340 -0.162 0.000 0.205 59 Q C 1.651 177.678 176.000 0.046 0.000 0.954 59 Q CA 0.296 56.122 55.803 0.038 0.000 0.901 59 Q CB -0.455 28.305 28.738 0.038 0.000 0.981 59 Q HN 0.752 nan 8.270 nan 0.000 0.483 60 G N 1.398 110.236 108.800 0.063 0.000 2.611 60 G HA2 -0.473 3.390 3.960 -0.162 0.000 0.301 60 G HA3 -0.473 3.390 3.960 -0.162 0.000 0.301 60 G C 0.622 175.559 174.900 0.061 0.000 1.233 60 G CA 0.538 45.677 45.100 0.065 0.000 0.993 60 G HN 0.356 nan 8.290 nan 0.000 0.553 61 M N 1.041 120.667 119.600 0.044 0.000 2.143 61 M HA 0.055 4.438 4.480 -0.162 0.000 0.258 61 M C 2.683 179.006 176.300 0.038 0.000 1.071 61 M CA 3.204 58.527 55.300 0.037 0.000 1.088 61 M CB -0.713 31.900 32.600 0.022 0.000 1.360 61 M HN 1.435 nan 8.290 nan 0.000 0.404 62 A N -0.526 122.315 122.820 0.035 0.000 2.121 62 A HA -0.091 4.131 4.320 -0.162 0.000 0.218 62 A C 1.216 178.823 177.584 0.039 0.000 1.154 62 A CA 0.925 52.981 52.037 0.032 0.000 0.679 62 A CB -1.202 17.814 19.000 0.026 0.000 0.795 62 A HN 0.735 nan 8.150 nan 0.000 0.458 63 N N 0.471 119.202 118.700 0.051 0.000 2.399 63 N HA 0.059 4.702 4.740 -0.162 0.000 0.259 63 N C 0.006 175.556 175.510 0.066 0.000 1.160 63 N CA -0.270 52.817 53.050 0.061 0.000 0.946 63 N CB 0.460 38.993 38.487 0.078 0.000 1.156 63 N HN 0.148 nan 8.380 nan 0.000 0.489 64 D N 3.311 123.745 120.400 0.056 0.000 2.123 64 D HA -0.199 4.344 4.640 -0.162 0.000 0.196 64 D C 1.177 177.521 176.300 0.073 0.000 0.992 64 D CA 1.512 55.545 54.000 0.056 0.000 0.833 64 D CB 0.196 41.023 40.800 0.045 0.000 0.954 64 D HN 0.632 nan 8.370 nan 0.000 0.455 65 K N 0.335 120.786 120.400 0.084 0.000 2.057 65 K HA -0.057 4.165 4.320 -0.162 0.000 0.206 65 K C 2.321 179.009 176.600 0.147 0.000 1.050 65 K CA 0.320 56.672 56.287 0.109 0.000 0.935 65 K CB -0.181 32.384 32.500 0.108 0.000 0.715 65 K HN 0.111 nan 8.250 nan 0.000 0.439 66 L N 1.123 122.436 121.223 0.150 0.000 2.056 66 L HA -0.177 4.066 4.340 -0.162 0.000 0.207 66 L C 2.659 179.627 176.870 0.163 0.000 1.078 66 L CA 1.268 56.225 54.840 0.195 0.000 0.749 66 L CB -0.136 42.036 42.059 0.189 0.000 0.901 66 L HN 0.074 nan 8.230 nan 0.000 0.433 67 R N -0.430 120.135 120.500 0.109 0.000 2.081 67 R HA -0.137 4.106 4.340 -0.162 0.000 0.235 67 R C 2.154 178.490 176.300 0.060 0.000 1.131 67 R CA 1.442 57.585 56.100 0.071 0.000 0.960 67 R CB -0.613 29.719 30.300 0.054 0.000 0.856 67 R HN 0.537 nan 8.270 nan 0.000 0.436 68 G N -0.739 108.106 108.800 0.076 0.000 2.418 68 G HA2 -0.338 3.525 3.960 -0.162 0.000 0.217 68 G HA3 -0.338 3.525 3.960 -0.162 0.000 0.217 68 G C 1.245 176.180 174.900 0.058 0.000 1.158 68 G CA 1.279 46.418 45.100 0.065 0.000 0.771 68 G HN 0.507 nan 8.290 nan 0.000 0.545 69 H N 0.773 119.841 119.070 -0.002 0.000 2.357 69 H HA 0.038 4.505 4.556 -0.148 0.000 0.301 69 H C 2.712 177.936 175.328 -0.173 0.000 1.082 69 H CA 1.867 57.876 56.048 -0.064 0.000 1.342 69 H CB -0.031 29.696 29.762 -0.059 0.000 1.389 69 H HN 0.272 nan 8.280 nan 0.000 0.511 70 S N -0.055 115.521 115.700 -0.206 0.000 2.368 70 S HA -0.110 4.262 4.470 -0.162 0.000 0.225 70 S C 2.250 176.740 174.600 -0.184 0.000 1.030 70 S CA 1.382 59.425 58.200 -0.263 0.000 0.999 70 S CB -0.200 62.963 63.200 -0.062 0.000 0.844 70 S HN 0.404 nan 8.310 nan 0.000 0.459 71 I N 1.332 121.858 120.570 -0.072 0.000 2.202 71 I HA -0.167 3.906 4.170 -0.162 0.000 0.242 71 I C 2.475 178.648 176.117 0.094 0.000 1.091 71 I CA 1.144 62.457 61.300 0.022 0.000 1.368 71 I CB -0.785 37.264 38.000 0.081 0.000 1.058 71 I HN 0.257 nan 8.210 nan 0.000 0.410 72 T N 2.044 116.610 114.554 0.021 0.000 2.788 72 T HA -0.153 4.100 4.350 -0.162 0.000 0.268 72 T C 1.845 176.545 174.700 0.001 0.000 1.044 72 T CA 1.652 63.785 62.100 0.056 0.000 1.139 72 T CB -0.407 68.441 68.868 -0.032 0.000 0.867 72 T HN 0.343 nan 8.240 nan 0.000 0.454 73 L N -0.233 120.860 121.223 -0.216 0.000 2.131 73 L HA 0.061 4.303 4.340 -0.162 0.000 0.210 73 L C 2.052 178.868 176.870 -0.090 0.000 1.092 73 L CA 1.622 56.341 54.840 -0.202 0.000 0.759 73 L CB -1.080 40.729 42.059 -0.416 0.000 0.903 73 L HN 0.059 nan 8.230 nan 0.000 0.435 74 M N -1.230 118.324 119.600 -0.078 0.000 2.374 74 M HA -0.115 4.267 4.480 -0.162 0.000 0.264 74 M C 2.105 178.324 176.300 -0.136 0.000 1.067 74 M CA 1.461 56.732 55.300 -0.049 0.000 1.103 74 M CB -1.167 31.366 32.600 -0.111 0.000 1.402 74 M HN 0.374 nan 8.290 nan 0.000 0.444 75 Y N -0.083 120.212 120.300 -0.010 0.000 2.519 75 Y HA 0.096 4.547 4.550 -0.164 0.000 0.287 75 Y C 2.429 178.227 175.900 -0.170 0.000 1.128 75 Y CA 0.832 58.911 58.100 -0.034 0.000 1.282 75 Y CB -0.601 37.844 38.460 -0.024 0.000 1.027 75 Y HN 0.241 nan 8.280 nan 0.000 0.551 76 A N -0.109 122.623 122.820 -0.147 0.000 1.898 76 A HA -0.066 4.156 4.320 -0.162 0.000 0.214 76 A C 2.093 179.079 177.584 -0.995 0.000 1.183 76 A CA 1.061 52.812 52.037 -0.478 0.000 0.622 76 A CB -0.809 18.032 19.000 -0.266 0.000 0.824 76 A HN 0.430 nan 8.150 nan 0.000 0.444 77 L N -0.883 119.956 121.223 -0.641 0.000 2.093 77 L HA -0.207 4.036 4.340 -0.162 0.000 0.208 77 L C 2.824 179.215 176.870 -0.799 0.000 1.085 77 L CA 1.624 56.069 54.840 -0.658 0.000 0.755 77 L CB -0.463 41.326 42.059 -0.450 0.000 0.904 77 L HN 0.479 nan 8.230 nan 0.000 0.435 78 Q N 0.757 120.226 119.800 -0.553 0.000 2.084 78 Q HA -0.239 4.004 4.340 -0.162 0.000 0.202 78 Q C 1.996 177.839 176.000 -0.261 0.000 0.978 78 Q CA 1.911 57.521 55.803 -0.322 0.000 0.844 78 Q CB -0.274 28.487 28.738 0.039 0.000 0.898 78 Q HN 0.329 nan 8.270 nan 0.000 0.426 79 N N -0.553 117.994 118.700 -0.255 0.000 2.043 79 N HA -0.160 4.482 4.740 -0.162 0.000 0.193 79 N C 1.394 176.851 175.510 -0.088 0.000 1.037 79 N CA 1.656 54.610 53.050 -0.161 0.000 0.851 79 N CB -0.396 37.970 38.487 -0.202 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.312 121.120 119.950 -0.236 0.000 2.095 80 F HA -0.100 4.329 4.527 -0.165 0.000 0.298 80 F C 2.383 178.002 175.800 -0.301 0.000 1.104 80 F CA 0.353 58.188 58.000 -0.274 0.000 1.232 80 F CB -0.968 37.833 39.000 -0.331 0.000 0.987 80 F HN 0.053 nan 8.300 nan 0.000 0.475 81 I N 0.243 120.682 120.570 -0.220 0.000 2.226 81 I HA -0.253 3.820 4.170 -0.162 0.000 0.245 81 I C 1.908 177.933 176.117 -0.153 0.000 1.100 81 I CA 1.481 62.602 61.300 -0.297 0.000 1.374 81 I CB -1.233 36.425 38.000 -0.570 0.000 1.057 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 D N 0.467 120.803 120.400 -0.108 0.000 2.264 82 D HA -0.135 4.408 4.640 -0.162 0.000 0.208 82 D C 1.891 178.174 176.300 -0.030 0.000 0.966 82 D CA 0.806 54.782 54.000 -0.039 0.000 0.864 82 D CB -0.032 40.762 40.800 -0.009 0.000 0.933 82 D HN 0.388 nan 8.370 nan 0.000 0.499 83 Q N -0.121 119.659 119.800 -0.033 0.000 2.319 83 Q HA 0.169 4.411 4.340 -0.162 0.000 0.202 83 Q C 2.219 178.185 176.000 -0.056 0.000 0.896 83 Q CA -0.151 55.634 55.803 -0.030 0.000 0.942 83 Q CB 0.285 29.015 28.738 -0.013 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.732 121.909 121.223 -0.077 0.000 2.129 84 L HA -0.214 4.029 4.340 -0.162 0.000 0.212 84 L C 1.112 177.940 176.870 -0.069 0.000 1.087 84 L CA 1.228 56.011 54.840 -0.096 0.000 0.757 84 L CB -0.193 41.796 42.059 -0.117 0.000 0.896 84 L HN 0.113 nan 8.230 nan 0.000 0.434 85 D N -0.727 119.645 120.400 -0.046 0.000 2.349 85 D HA -0.022 4.521 4.640 -0.162 0.000 0.224 85 D C 0.518 176.806 176.300 -0.021 0.000 1.029 85 D CA 0.513 54.495 54.000 -0.031 0.000 0.879 85 D CB -0.032 40.756 40.800 -0.020 0.000 0.906 85 D HN 0.153 nan 8.370 nan 0.000 0.528 86 N N 0.440 119.126 118.700 -0.022 0.000 2.617 86 N HA 0.144 4.787 4.740 -0.162 0.000 0.263 86 N C -2.208 173.294 175.510 -0.013 0.000 1.074 86 N CA -1.748 51.298 53.050 -0.007 0.000 0.841 86 N CB 2.100 40.587 38.487 -0.001 0.000 1.221 86 N HN -0.286 nan 8.380 nan 0.000 0.529 87 P HA -0.108 nan 4.420 nan 0.000 0.216 87 P C 0.601 177.900 177.300 -0.003 0.000 1.150 87 P CA 1.132 64.234 63.100 0.003 0.000 0.843 87 P CB 0.485 32.242 31.700 0.095 0.000 0.787 88 D N -0.804 119.650 120.400 0.090 0.000 2.144 88 D HA -0.143 4.399 4.640 -0.162 0.000 0.199 88 D C 1.406 177.707 176.300 0.001 0.000 0.984 88 D CA 1.156 55.221 54.000 0.108 0.000 0.834 88 D CB -0.531 40.342 40.800 0.122 0.000 0.955 88 D HN 0.213 nan 8.370 nan 0.000 0.465 89 D N 0.202 120.596 120.400 -0.010 0.000 2.162 89 D HA -0.066 4.477 4.640 -0.162 0.000 0.203 89 D C 2.203 178.472 176.300 -0.051 0.000 0.967 89 D CA 0.073 54.062 54.000 -0.019 0.000 0.840 89 D CB -0.217 40.581 40.800 -0.004 0.000 0.972 89 D HN 0.114 nan 8.370 nan 0.000 0.482 90 L N 0.860 122.030 121.223 -0.088 0.000 2.017 90 L HA -0.143 4.100 4.340 -0.162 0.000 0.208 90 L C 2.168 178.913 176.870 -0.209 0.000 1.073 90 L CA 1.397 56.155 54.840 -0.137 0.000 0.745 90 L CB -0.516 41.440 42.059 -0.172 0.000 0.894 90 L HN -0.148 nan 8.230 nan 0.000 0.432 91 V N -0.156 119.587 119.914 -0.285 0.000 2.343 91 V HA -0.355 3.668 4.120 -0.162 0.000 0.247 91 V C 2.886 178.847 176.094 -0.222 0.000 1.051 91 V CA 1.772 63.842 62.300 -0.383 0.000 1.036 91 V CB -1.036 30.323 31.823 -0.774 0.000 0.654 91 V HN 0.873 nan 8.190 nan 0.000 0.451 92 C N -1.195 118.026 119.300 -0.132 0.000 2.432 92 C HA -0.008 4.354 4.460 -0.162 0.000 0.280 92 C C 2.484 177.472 174.990 -0.003 0.000 1.353 92 C CA 0.435 59.424 59.018 -0.049 0.000 1.766 92 C CB -1.295 26.438 27.740 -0.012 0.000 1.924 92 C HN 0.320 nan 8.230 nan 0.000 0.509 93 V N 1.115 121.036 119.914 0.010 0.000 2.591 93 V HA -0.093 3.929 4.120 -0.162 0.000 0.249 93 V C 2.815 179.009 176.094 0.166 0.000 1.053 93 V CA 1.858 64.223 62.300 0.109 0.000 1.068 93 V CB -0.401 31.512 31.823 0.151 0.000 0.689 93 V HN 0.530 nan 8.190 nan 0.000 0.462 94 V N 0.010 119.910 119.914 -0.022 0.000 2.358 94 V HA -0.218 3.804 4.120 -0.162 0.000 0.246 94 V C 2.387 178.496 176.094 0.025 0.000 1.047 94 V CA 1.901 64.121 62.300 -0.134 0.000 1.035 94 V CB -0.532 31.051 31.823 -0.401 0.000 0.658 94 V HN 0.614 nan 8.190 nan 0.000 0.452 95 E N 0.112 120.302 120.200 -0.015 0.000 2.106 95 E HA -0.264 3.988 4.350 -0.162 0.000 0.192 95 E C 2.182 178.824 176.600 0.069 0.000 0.984 95 E CA 1.257 57.662 56.400 0.008 0.000 0.806 95 E CB -0.114 29.571 29.700 -0.025 0.000 0.750 95 E HN 0.436 nan 8.360 nan 0.000 0.458 96 K N 1.238 121.698 120.400 0.100 0.000 2.057 96 K HA -0.180 4.043 4.320 -0.162 0.000 0.207 96 K C 1.769 178.471 176.600 0.170 0.000 1.049 96 K CA 1.150 57.505 56.287 0.113 0.000 0.931 96 K CB -0.541 32.027 32.500 0.114 0.000 0.714 96 K HN 0.113 nan 8.250 nan 0.000 0.440 97 F N 0.688 120.702 119.950 0.106 0.000 2.171 97 F HA -0.019 4.410 4.527 -0.164 0.000 0.300 97 F C 1.807 177.711 175.800 0.173 0.000 1.090 97 F CA 1.532 59.634 58.000 0.170 0.000 1.293 97 F CB -0.502 38.669 39.000 0.285 0.000 1.013 97 F HN 0.099 nan 8.300 nan 0.000 0.486 98 A N -0.110 122.826 122.820 0.193 0.000 2.015 98 A HA -0.042 4.181 4.320 -0.162 0.000 0.219 98 A C 2.271 179.863 177.584 0.013 0.000 1.163 98 A CA 1.399 53.468 52.037 0.054 0.000 0.646 98 A CB -1.317 17.705 19.000 0.037 0.000 0.806 98 A HN 0.282 nan 8.150 nan 0.000 0.448 99 V N 1.320 121.241 119.914 0.011 0.000 2.233 99 V HA -0.365 3.657 4.120 -0.162 0.000 0.252 99 V C 2.290 178.360 176.094 -0.040 0.000 1.063 99 V CA 2.442 64.737 62.300 -0.009 0.000 1.032 99 V CB -0.926 30.896 31.823 -0.003 0.000 0.645 99 V HN 0.598 nan 8.190 nan 0.000 0.446 100 N N -0.883 117.764 118.700 -0.087 0.000 2.244 100 N HA -0.126 4.516 4.740 -0.162 0.000 0.183 100 N C 1.691 177.063 175.510 -0.229 0.000 1.016 100 N CA 1.331 54.283 53.050 -0.163 0.000 0.866 100 N CB -0.443 37.906 38.487 -0.229 0.000 0.980 100 N HN 0.667 nan 8.380 nan 0.000 0.430 101 H N 0.244 119.210 119.070 -0.173 0.000 2.428 101 H HA 0.180 4.637 4.556 -0.165 0.000 0.296 101 H C 2.004 177.287 175.328 -0.074 0.000 1.062 101 H CA 0.675 56.646 56.048 -0.128 0.000 1.350 101 H CB 0.044 29.708 29.762 -0.162 0.000 1.403 101 H HN 0.149 nan 8.280 nan 0.000 0.533 102 I N -0.186 120.403 120.570 0.032 0.000 2.252 102 I HA -0.236 3.837 4.170 -0.162 0.000 0.245 102 I C 1.936 178.056 176.117 0.005 0.000 1.102 102 I CA 1.305 62.615 61.300 0.017 0.000 1.385 102 I CB -0.197 37.807 38.000 0.006 0.000 1.064 102 I HN 0.250 nan 8.210 nan 0.000 0.414 103 T N 0.535 115.078 114.554 -0.018 0.000 2.833 103 T HA -0.149 4.104 4.350 -0.162 0.000 0.269 103 T C 1.780 176.471 174.700 -0.014 0.000 1.054 103 T CA 1.163 63.251 62.100 -0.020 0.000 1.135 103 T CB -0.240 68.606 68.868 -0.037 0.000 0.869 103 T HN 0.333 nan 8.240 nan 0.000 0.466 104 R N 0.625 121.109 120.500 -0.027 0.000 2.313 104 R HA 0.097 4.340 4.340 -0.162 0.000 0.199 104 R C 0.061 176.401 176.300 0.067 0.000 0.958 104 R CA 0.014 56.112 56.100 -0.003 0.000 1.047 104 R CB 0.173 30.432 30.300 -0.069 0.000 0.955 104 R HN 0.019 nan 8.270 nan 0.000 0.481 105 K N 0.163 120.597 120.400 0.056 0.000 3.125 105 K HA -0.167 4.056 4.320 -0.162 0.000 0.268 105 K C -0.768 175.900 176.600 0.113 0.000 1.078 105 K CA 0.779 57.118 56.287 0.087 0.000 0.775 105 K CB -2.427 30.135 32.500 0.103 0.000 1.253 105 K HN 0.308 nan 8.250 nan 0.000 0.486 106 I N 1.592 122.197 120.570 0.060 0.000 2.297 106 I HA 0.060 4.133 4.170 -0.162 0.000 0.291 106 I C 1.158 177.328 176.117 0.089 0.000 1.033 106 I CA -0.474 60.844 61.300 0.031 0.000 1.253 106 I CB 0.960 38.975 38.000 0.024 0.000 1.396 106 I HN 0.270 nan 8.210 nan 0.000 0.476 107 S N 4.839 120.602 115.700 0.105 0.000 2.608 107 S HA 0.365 4.737 4.470 -0.162 0.000 0.261 107 S C 1.336 176.010 174.600 0.123 0.000 1.314 107 S CA -0.151 58.107 58.200 0.098 0.000 0.992 107 S CB 1.621 64.879 63.200 0.097 0.000 0.935 107 S HN 0.682 nan 8.310 nan 0.000 0.564 108 A N 1.402 124.277 122.820 0.091 0.000 1.933 108 A HA 0.138 4.361 4.320 -0.162 0.000 0.218 108 A C 2.383 180.060 177.584 0.155 0.000 1.175 108 A CA 1.790 53.890 52.037 0.106 0.000 0.628 108 A CB -1.680 17.352 19.000 0.055 0.000 0.814 108 A HN 1.326 nan 8.150 nan 0.000 0.444 109 A N -0.422 122.471 122.820 0.121 0.000 1.898 109 A HA -0.130 4.093 4.320 -0.162 0.000 0.216 109 A C 1.971 179.637 177.584 0.137 0.000 1.181 109 A CA 2.028 54.135 52.037 0.116 0.000 0.620 109 A CB -0.463 18.592 19.000 0.091 0.000 0.819 109 A HN 0.552 nan 8.150 nan 0.000 0.442 110 E N -0.959 119.332 120.200 0.153 0.000 2.077 110 E HA -0.163 4.090 4.350 -0.162 0.000 0.193 110 E C 1.636 178.335 176.600 0.165 0.000 0.989 110 E CA 1.318 57.811 56.400 0.155 0.000 0.800 110 E CB -0.405 29.383 29.700 0.147 0.000 0.746 110 E HN 0.541 nan 8.360 nan 0.000 0.452 111 F N 0.264 120.251 119.950 0.062 0.000 2.171 111 F HA -0.019 4.411 4.527 -0.160 0.000 0.300 111 F C 2.022 177.871 175.800 0.083 0.000 1.090 111 F CA 1.735 59.781 58.000 0.077 0.000 1.293 111 F CB -0.514 38.525 39.000 0.065 0.000 1.013 111 F HN 0.149 nan 8.300 nan 0.000 0.486 112 G N -0.221 108.705 108.800 0.209 0.000 2.535 112 G HA2 -0.255 3.608 3.960 -0.162 0.000 0.218 112 G HA3 -0.255 3.608 3.960 -0.162 0.000 0.218 112 G C 1.618 176.546 174.900 0.045 0.000 1.122 112 G CA 0.479 45.655 45.100 0.126 0.000 0.769 112 G HN 0.336 nan 8.290 nan 0.000 0.549 113 K N -0.544 119.873 120.400 0.028 0.000 2.442 113 K HA 0.057 4.279 4.320 -0.162 0.000 0.198 113 K C 1.890 178.478 176.600 -0.021 0.000 1.042 113 K CA 0.152 56.452 56.287 0.021 0.000 0.958 113 K CB -0.006 32.524 32.500 0.051 0.000 0.766 113 K HN 0.339 nan 8.250 nan 0.000 0.474 114 I N 1.462 121.979 120.570 -0.089 0.000 3.111 114 I HA -0.144 3.929 4.170 -0.162 0.000 0.272 114 I C 1.091 177.177 176.117 -0.053 0.000 1.268 114 I CA 0.988 62.223 61.300 -0.109 0.000 1.467 114 I CB -0.201 37.650 38.000 -0.249 0.000 1.087 114 I HN 0.139 nan 8.210 nan 0.000 0.467 115 N N 0.057 118.750 118.700 -0.012 0.000 2.120 115 N HA -0.151 4.492 4.740 -0.162 0.000 0.188 115 N C 1.948 177.467 175.510 0.015 0.000 1.024 115 N CA 1.162 54.228 53.050 0.027 0.000 0.852 115 N CB -0.399 38.120 38.487 0.055 0.000 1.003 115 N HN 0.494 nan 8.380 nan 0.000 0.424 116 G N 1.582 110.388 108.800 0.010 0.000 2.433 116 G HA2 -0.160 3.703 3.960 -0.162 0.000 0.216 116 G HA3 -0.160 3.703 3.960 -0.162 0.000 0.216 116 G C -0.823 174.070 174.900 -0.012 0.000 1.186 116 G CA 0.616 45.720 45.100 0.007 0.000 0.779 116 G HN 0.282 nan 8.290 nan 0.000 0.543 117 P HA -0.040 nan 4.420 nan 0.000 0.216 117 P C 1.894 179.152 177.300 -0.070 0.000 1.150 117 P CA 0.743 63.814 63.100 -0.048 0.000 0.837 117 P CB -0.040 31.625 31.700 -0.059 0.000 0.786 118 I N -0.549 119.971 120.570 -0.083 0.000 2.252 118 I HA -0.244 3.829 4.170 -0.162 0.000 0.245 118 I C 2.453 178.498 176.117 -0.120 0.000 1.102 118 I CA 1.409 62.617 61.300 -0.154 0.000 1.385 118 I CB -0.424 37.478 38.000 -0.164 0.000 1.064 118 I HN -0.057 nan 8.210 nan 0.000 0.414 119 K N 1.514 121.890 120.400 -0.039 0.000 2.057 119 K HA -0.208 4.015 4.320 -0.162 0.000 0.207 119 K C 2.086 178.686 176.600 0.000 0.000 1.049 119 K CA 1.514 57.805 56.287 0.007 0.000 0.931 119 K CB 0.066 32.587 32.500 0.035 0.000 0.714 119 K HN 0.204 nan 8.250 nan 0.000 0.440 120 K N 0.033 120.423 120.400 -0.016 0.000 2.062 120 K HA -0.066 4.157 4.320 -0.162 0.000 0.205 120 K C 2.001 178.585 176.600 -0.027 0.000 1.051 120 K CA 1.199 57.477 56.287 -0.015 0.000 0.941 120 K CB 0.056 32.545 32.500 -0.018 0.000 0.719 120 K HN -0.018 nan 8.250 nan 0.000 0.440 121 V N 1.935 121.813 119.914 -0.059 0.000 2.358 121 V HA -0.220 3.803 4.120 -0.162 0.000 0.246 121 V C 2.192 178.254 176.094 -0.053 0.000 1.047 121 V CA 1.504 63.759 62.300 -0.074 0.000 1.035 121 V CB -0.382 31.366 31.823 -0.124 0.000 0.658 121 V HN 0.263 nan 8.190 nan 0.000 0.452 122 L N 0.121 121.308 121.223 -0.059 0.000 2.046 122 L HA -0.154 4.088 4.340 -0.162 0.000 0.208 122 L C 2.708 179.655 176.870 0.128 0.000 1.077 122 L CA 1.613 56.472 54.840 0.032 0.000 0.747 122 L CB -0.760 41.308 42.059 0.015 0.000 0.896 122 L HN 0.356 nan 8.230 nan 0.000 0.432 123 A N -0.045 122.816 122.820 0.068 0.000 1.972 123 A HA -0.203 4.020 4.320 -0.162 0.000 0.219 123 A C 2.477 180.069 177.584 0.014 0.000 1.169 123 A CA 1.789 53.857 52.037 0.050 0.000 0.635 123 A CB -0.639 18.383 19.000 0.036 0.000 0.810 123 A HN 0.532 nan 8.150 nan 0.000 0.446 124 S N -0.994 114.709 115.700 0.005 0.000 2.474 124 S HA -0.030 4.342 4.470 -0.162 0.000 0.235 124 S C 1.282 175.868 174.600 -0.024 0.000 0.997 124 S CA 1.104 59.295 58.200 -0.015 0.000 0.949 124 S CB -0.040 63.147 63.200 -0.022 0.000 0.766 124 S HN 0.384 nan 8.310 nan 0.000 0.517 125 K N 1.283 121.685 120.400 0.003 0.000 2.399 125 K HA 0.276 4.498 4.320 -0.162 0.000 0.204 125 K C -0.130 176.332 176.600 -0.229 0.000 1.023 125 K CA -0.134 56.138 56.287 -0.026 0.000 1.127 125 K CB -0.155 32.436 32.500 0.152 0.000 0.856 125 K HN 0.353 nan 8.250 nan 0.000 0.514 126 N N 0.446 119.040 118.700 -0.176 0.000 2.815 126 N HA -0.176 4.466 4.740 -0.162 0.000 0.249 126 N C -1.078 174.201 175.510 -0.384 0.000 1.114 126 N CA 0.601 53.498 53.050 -0.255 0.000 0.717 126 N CB -1.721 36.592 38.487 -0.290 0.000 1.074 126 N HN 0.098 nan 8.380 nan 0.000 0.555 127 F N 1.185 121.081 119.950 -0.090 0.000 2.361 127 F HA 0.532 4.962 4.527 -0.163 0.000 0.364 127 F C 1.682 177.543 175.800 0.103 0.000 1.120 127 F CA -0.270 57.657 58.000 -0.122 0.000 1.102 127 F CB 1.126 39.939 39.000 -0.313 0.000 1.183 127 F HN -0.001 nan 8.300 nan 0.000 0.476 128 G N 1.984 111.011 108.800 0.378 0.000 2.516 128 G HA2 0.019 3.882 3.960 -0.162 0.000 0.276 128 G HA3 0.019 3.882 3.960 -0.162 0.000 0.276 128 G C 0.678 175.753 174.900 0.291 0.000 1.390 128 G CA -0.430 44.836 45.100 0.278 0.000 1.050 128 G HN 0.556 nan 8.290 nan 0.000 0.519 129 D N -0.619 119.887 120.400 0.176 0.000 2.190 129 D HA -0.152 4.391 4.640 -0.162 0.000 0.200 129 D C 2.017 178.390 176.300 0.122 0.000 0.992 129 D CA 1.126 55.206 54.000 0.134 0.000 0.854 129 D CB -0.066 40.784 40.800 0.084 0.000 0.936 129 D HN 0.533 nan 8.370 nan 0.000 0.462 130 K N 0.011 120.463 120.400 0.087 0.000 2.044 130 K HA -0.217 4.006 4.320 -0.162 0.000 0.210 130 K C 2.071 178.618 176.600 -0.089 0.000 1.049 130 K CA 1.285 57.538 56.287 -0.057 0.000 0.927 130 K CB -0.176 32.214 32.500 -0.183 0.000 0.713 130 K HN 0.176 nan 8.250 nan 0.000 0.443 131 Y N -0.027 120.376 120.300 0.172 0.000 2.286 131 Y HA -0.019 4.433 4.550 -0.163 0.000 0.293 131 Y C 2.359 178.433 175.900 0.290 0.000 1.124 131 Y CA 0.951 59.188 58.100 0.228 0.000 1.178 131 Y CB -0.336 38.288 38.460 0.272 0.000 1.010 131 Y HN 0.188 nan 8.280 nan 0.000 0.536 132 A N 0.506 123.539 122.820 0.354 0.000 1.933 132 A HA -0.193 4.029 4.320 -0.162 0.000 0.218 132 A C 2.008 179.727 177.584 0.225 0.000 1.175 132 A CA 1.834 54.034 52.037 0.272 0.000 0.628 132 A CB -0.595 18.510 19.000 0.175 0.000 0.814 132 A HN 0.420 nan 8.150 nan 0.000 0.444 133 N N 0.508 119.296 118.700 0.148 0.000 2.188 133 N HA -0.087 4.556 4.740 -0.162 0.000 0.184 133 N C 1.875 177.424 175.510 0.065 0.000 1.018 133 N CA 1.450 54.552 53.050 0.086 0.000 0.858 133 N CB -0.521 37.990 38.487 0.040 0.000 0.989 133 N HN 0.478 nan 8.380 nan 0.000 0.426 134 A N 0.128 122.980 122.820 0.053 0.000 1.898 134 A HA -0.103 4.119 4.320 -0.162 0.000 0.216 134 A C 2.025 179.560 177.584 -0.081 0.000 1.181 134 A CA 0.925 52.931 52.037 -0.051 0.000 0.620 134 A CB -1.026 17.910 19.000 -0.106 0.000 0.819 134 A HN 0.357 nan 8.150 nan 0.000 0.442 135 W N -0.270 121.042 121.300 0.020 0.000 2.402 135 W HA 0.028 4.591 4.660 -0.161 0.000 0.286 135 W C 2.675 179.198 176.519 0.007 0.000 1.221 135 W CA 1.290 58.643 57.345 0.014 0.000 1.257 135 W CB -0.074 29.406 29.460 0.033 0.000 1.120 135 W HN 0.386 nan 8.180 nan 0.000 0.551 136 A N 0.240 123.186 122.820 0.210 0.000 1.969 136 A HA -0.184 4.038 4.320 -0.162 0.000 0.218 136 A C 1.879 179.501 177.584 0.064 0.000 1.169 136 A CA 1.535 53.652 52.037 0.132 0.000 0.635 136 A CB -0.492 18.569 19.000 0.102 0.000 0.810 136 A HN 0.293 nan 8.150 nan 0.000 0.445 137 K N -0.965 119.443 120.400 0.012 0.000 2.155 137 K HA -0.028 4.194 4.320 -0.162 0.000 0.203 137 K C 1.839 178.389 176.600 -0.084 0.000 1.052 137 K CA 1.091 57.353 56.287 -0.041 0.000 0.948 137 K CB -0.251 32.208 32.500 -0.067 0.000 0.728 137 K HN 0.402 nan 8.250 nan 0.000 0.448 138 L N 0.902 122.056 121.223 -0.114 0.000 2.072 138 L HA -0.108 4.135 4.340 -0.162 0.000 0.205 138 L C 1.935 178.744 176.870 -0.102 0.000 1.079 138 L CA 1.410 56.143 54.840 -0.179 0.000 0.752 138 L CB -0.255 41.633 42.059 -0.284 0.000 0.906 138 L HN -0.144 nan 8.230 nan 0.000 0.436 139 V N 0.278 120.217 119.914 0.041 0.000 2.490 139 V HA -0.272 3.751 4.120 -0.162 0.000 0.250 139 V C 2.794 178.927 176.094 0.065 0.000 1.061 139 V CA 1.475 63.857 62.300 0.136 0.000 1.064 139 V CB -1.346 30.606 31.823 0.216 0.000 0.670 139 V HN 0.604 nan 8.190 nan 0.000 0.461 140 A N -0.267 122.561 122.820 0.014 0.000 2.019 140 A HA -0.131 4.092 4.320 -0.162 0.000 0.219 140 A C 2.361 179.897 177.584 -0.080 0.000 1.164 140 A CA 1.817 53.846 52.037 -0.013 0.000 0.644 140 A CB -0.507 18.484 19.000 -0.015 0.000 0.805 140 A HN 0.365 nan 8.150 nan 0.000 0.449 141 V N -0.470 119.358 119.914 -0.142 0.000 2.358 141 V HA -0.214 3.809 4.120 -0.162 0.000 0.246 141 V C 2.541 178.482 176.094 -0.255 0.000 1.047 141 V CA 1.962 64.135 62.300 -0.211 0.000 1.035 141 V CB -0.727 30.920 31.823 -0.294 0.000 0.658 141 V HN 0.381 nan 8.190 nan 0.000 0.452 142 V N -0.449 119.286 119.914 -0.299 0.000 2.358 142 V HA -0.291 3.731 4.120 -0.162 0.000 0.246 142 V C 2.447 178.353 176.094 -0.313 0.000 1.047 142 V CA 1.884 63.958 62.300 -0.376 0.000 1.035 142 V CB -0.758 30.769 31.823 -0.492 0.000 0.658 142 V HN 0.562 nan 8.190 nan 0.000 0.452 143 Q N 0.009 119.694 119.800 -0.193 0.000 2.181 143 Q HA -0.194 4.049 4.340 -0.162 0.000 0.205 143 Q C 2.338 178.284 176.000 -0.091 0.000 0.980 143 Q CA 1.716 57.456 55.803 -0.106 0.000 0.862 143 Q CB -0.419 28.329 28.738 0.015 0.000 0.905 143 Q HN 0.683 nan 8.270 nan 0.000 0.429 144 A N 0.588 123.350 122.820 -0.097 0.000 2.067 144 A HA -0.007 4.216 4.320 -0.162 0.000 0.219 144 A C 2.044 179.580 177.584 -0.080 0.000 1.158 144 A CA 1.371 53.362 52.037 -0.075 0.000 0.661 144 A CB -0.300 18.652 19.000 -0.080 0.000 0.801 144 A HN 0.366 nan 8.150 nan 0.000 0.452 145 A N -1.120 121.632 122.820 -0.112 0.000 2.238 145 A HA 0.525 4.747 4.320 -0.162 0.000 0.210 145 A C 0.923 178.463 177.584 -0.073 0.000 1.179 145 A CA -0.139 51.843 52.037 -0.092 0.000 0.827 145 A CB -0.118 18.817 19.000 -0.109 0.000 0.856 145 A HN 0.408 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.171 121.223 -0.086 0.000 2.949 146 L HA 0.000 4.243 4.340 -0.162 0.000 0.249 146 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 146 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502