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 2av3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKLAVNH 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 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 V N 0.626 120.515 119.914 -0.043 0.000 2.295 3 V HA -0.143 3.915 4.120 -0.103 0.000 0.246 3 V C 2.133 178.149 176.094 -0.131 0.000 1.049 3 V CA 1.889 64.111 62.300 -0.130 0.000 1.024 3 V CB -1.106 30.588 31.823 -0.214 0.000 0.648 3 V HN 0.745 nan 8.190 nan 0.000 0.447 4 Y N 1.063 121.319 120.300 -0.072 0.000 2.165 4 Y HA -0.211 4.277 4.550 -0.102 0.000 0.286 4 Y C 2.560 178.423 175.900 -0.062 0.000 1.155 4 Y CA 1.789 59.849 58.100 -0.067 0.000 1.164 4 Y CB -0.457 37.971 38.460 -0.053 0.000 0.978 4 Y HN 0.332 nan 8.280 nan 0.000 0.513 5 D N -0.609 119.853 120.400 0.103 0.000 2.144 5 D HA -0.155 4.423 4.640 -0.103 0.000 0.199 5 D C 2.235 178.534 176.300 -0.001 0.000 0.984 5 D CA 1.361 55.385 54.000 0.039 0.000 0.834 5 D CB -0.433 40.380 40.800 0.022 0.000 0.955 5 D HN 0.370 nan 8.370 nan 0.000 0.465 6 A N 1.176 123.978 122.820 -0.029 0.000 1.929 6 A HA 0.052 4.310 4.320 -0.103 0.000 0.216 6 A C 2.320 179.858 177.584 -0.076 0.000 1.176 6 A CA 1.708 53.711 52.037 -0.057 0.000 0.628 6 A CB -0.514 18.438 19.000 -0.081 0.000 0.816 6 A HN 0.220 nan 8.150 nan 0.000 0.444 7 A N -0.107 122.658 122.820 -0.091 0.000 2.019 7 A HA 0.199 4.457 4.320 -0.103 0.000 0.219 7 A C 2.325 179.873 177.584 -0.061 0.000 1.164 7 A CA 1.698 53.669 52.037 -0.108 0.000 0.644 7 A CB -0.769 18.146 19.000 -0.141 0.000 0.805 7 A HN 1.033 nan 8.150 nan 0.000 0.449 8 A N -1.130 121.676 122.820 -0.024 0.000 2.121 8 A HA -0.103 4.155 4.320 -0.103 0.000 0.218 8 A C 1.901 179.466 177.584 -0.031 0.000 1.154 8 A CA 1.250 53.278 52.037 -0.014 0.000 0.679 8 A CB -0.272 18.729 19.000 0.002 0.000 0.795 8 A HN 0.491 nan 8.150 nan 0.000 0.458 9 Q N -0.521 119.253 119.800 -0.043 0.000 2.432 9 Q HA 0.133 4.411 4.340 -0.103 0.000 0.205 9 Q C 0.110 176.073 176.000 -0.061 0.000 0.945 9 Q CA 0.366 56.142 55.803 -0.046 0.000 0.924 9 Q CB -0.135 28.576 28.738 -0.045 0.000 1.016 9 Q HN 0.630 nan 8.270 nan 0.000 0.503 10 L N 2.936 124.114 121.223 -0.074 0.000 2.387 10 L HA 0.108 4.386 4.340 -0.103 0.000 0.267 10 L C 0.694 177.520 176.870 -0.073 0.000 1.197 10 L CA -0.369 54.415 54.840 -0.093 0.000 1.070 10 L CB -0.233 41.755 42.059 -0.119 0.000 1.349 10 L HN 0.017 nan 8.230 nan 0.000 0.422 11 T N -1.755 112.761 114.554 -0.064 0.000 2.788 11 T HA 0.371 4.659 4.350 -0.103 0.000 0.280 11 T C 1.469 176.137 174.700 -0.052 0.000 0.984 11 T CA -0.101 61.969 62.100 -0.050 0.000 0.972 11 T CB 1.732 70.574 68.868 -0.043 0.000 1.039 11 T HN 0.413 nan 8.240 nan 0.000 0.530 12 A N 0.819 123.615 122.820 -0.039 0.000 1.892 12 A HA -0.156 4.102 4.320 -0.103 0.000 0.218 12 A C 2.066 179.627 177.584 -0.037 0.000 1.188 12 A CA 1.988 54.004 52.037 -0.034 0.000 0.631 12 A CB -1.123 17.863 19.000 -0.023 0.000 0.822 12 A HN 0.922 nan 8.150 nan 0.000 0.447 13 D N -0.547 119.829 120.400 -0.040 0.000 2.178 13 D HA -0.067 4.511 4.640 -0.103 0.000 0.202 13 D C 2.078 178.339 176.300 -0.066 0.000 0.974 13 D CA 1.315 55.288 54.000 -0.045 0.000 0.841 13 D CB -0.276 40.496 40.800 -0.046 0.000 0.953 13 D HN 0.253 nan 8.370 nan 0.000 0.478 14 V N 1.182 121.049 119.914 -0.078 0.000 2.358 14 V HA -0.215 3.843 4.120 -0.103 0.000 0.246 14 V C 2.309 178.329 176.094 -0.124 0.000 1.047 14 V CA 1.487 63.723 62.300 -0.106 0.000 1.035 14 V CB -0.296 31.463 31.823 -0.108 0.000 0.658 14 V HN 0.127 nan 8.190 nan 0.000 0.452 15 K N 0.262 120.598 120.400 -0.106 0.000 2.097 15 K HA -0.234 4.024 4.320 -0.103 0.000 0.206 15 K C 2.210 178.768 176.600 -0.069 0.000 1.049 15 K CA 1.555 57.777 56.287 -0.109 0.000 0.933 15 K CB -0.218 32.233 32.500 -0.082 0.000 0.717 15 K HN 0.227 nan 8.250 nan 0.000 0.442 16 K N 1.639 122.019 120.400 -0.035 0.000 2.057 16 K HA -0.157 4.101 4.320 -0.103 0.000 0.207 16 K C 1.347 177.982 176.600 0.058 0.000 1.049 16 K CA 1.849 58.144 56.287 0.013 0.000 0.931 16 K CB -0.199 32.311 32.500 0.016 0.000 0.714 16 K HN 0.032 nan 8.250 nan 0.000 0.440 17 D N 0.181 120.599 120.400 0.030 0.000 2.178 17 D HA -0.097 4.481 4.640 -0.103 0.000 0.202 17 D C 1.925 178.335 176.300 0.183 0.000 0.974 17 D CA 0.906 54.988 54.000 0.138 0.000 0.841 17 D CB -0.021 40.710 40.800 -0.114 0.000 0.953 17 D HN 0.216 nan 8.370 nan 0.000 0.478 18 L N 0.381 121.573 121.223 -0.051 0.000 2.027 18 L HA -0.118 4.160 4.340 -0.103 0.000 0.206 18 L C 2.604 179.484 176.870 0.018 0.000 1.074 18 L CA 1.133 55.836 54.840 -0.228 0.000 0.745 18 L CB -0.208 41.550 42.059 -0.503 0.000 0.898 18 L HN -0.075 nan 8.230 nan 0.000 0.433 19 R N -0.194 120.328 120.500 0.037 0.000 2.075 19 R HA -0.150 4.128 4.340 -0.103 0.000 0.232 19 R C 1.891 178.296 176.300 0.175 0.000 1.126 19 R CA 1.512 57.687 56.100 0.124 0.000 0.963 19 R CB -0.337 30.009 30.300 0.077 0.000 0.858 19 R HN 0.313 nan 8.270 nan 0.000 0.435 20 D N -0.050 120.449 120.400 0.165 0.000 2.117 20 D HA -0.118 4.460 4.640 -0.103 0.000 0.198 20 D C 2.062 178.401 176.300 0.065 0.000 0.982 20 D CA 1.800 55.904 54.000 0.174 0.000 0.828 20 D CB -0.138 40.827 40.800 0.275 0.000 0.967 20 D HN 0.192 nan 8.370 nan 0.000 0.464 21 S N -0.654 114.992 115.700 -0.091 0.000 2.387 21 S HA -0.137 4.271 4.470 -0.103 0.000 0.226 21 S C 2.031 176.524 174.600 -0.180 0.000 1.026 21 S CA 0.232 58.010 58.200 -0.704 0.000 0.972 21 S CB -0.920 61.880 63.200 -0.666 0.000 0.814 21 S HN 0.511 nan 8.310 nan 0.000 0.477 22 W N 2.753 124.057 121.300 0.006 0.000 2.402 22 W HA -0.008 4.588 4.660 -0.106 0.000 0.286 22 W C 2.037 178.557 176.519 0.002 0.000 1.221 22 W CA 1.317 58.709 57.345 0.078 0.000 1.257 22 W CB -0.156 29.399 29.460 0.158 0.000 1.120 22 W HN 0.367 nan 8.180 nan 0.000 0.551 23 K N 0.279 120.688 120.400 0.014 0.000 2.152 23 K HA -0.199 4.059 4.320 -0.103 0.000 0.206 23 K C 1.620 178.130 176.600 -0.150 0.000 1.048 23 K CA 1.713 57.963 56.287 -0.062 0.000 0.933 23 K CB -0.087 32.438 32.500 0.042 0.000 0.721 23 K HN 0.072 nan 8.250 nan 0.000 0.447 24 V N 0.658 120.498 119.914 -0.123 0.000 2.521 24 V HA -0.132 3.926 4.120 -0.103 0.000 0.239 24 V C 2.140 178.093 176.094 -0.236 0.000 1.053 24 V CA 0.627 62.873 62.300 -0.089 0.000 1.073 24 V CB -0.140 31.777 31.823 0.157 0.000 0.746 24 V HN 0.218 nan 8.190 nan 0.000 0.476 25 I N 1.705 122.082 120.570 -0.320 0.000 2.226 25 I HA -0.141 3.967 4.170 -0.103 0.000 0.245 25 I C 2.435 178.104 176.117 -0.747 0.000 1.100 25 I CA 2.153 63.199 61.300 -0.423 0.000 1.374 25 I CB -1.762 36.029 38.000 -0.347 0.000 1.057 25 I HN 0.420 nan 8.210 nan 0.000 0.413 26 G N 0.165 108.150 108.800 -1.358 0.000 2.848 26 G HA2 -0.084 3.814 3.960 -0.103 0.000 0.208 26 G HA3 -0.084 3.814 3.960 -0.103 0.000 0.208 26 G C 1.569 176.003 174.900 -0.776 0.000 1.152 26 G CA 0.782 44.869 45.100 -1.688 0.000 0.789 26 G HN 0.534 nan 8.290 nan 0.000 0.531 27 S N -0.978 114.411 115.700 -0.517 0.000 2.527 27 S HA 0.040 4.448 4.470 -0.103 0.000 0.222 27 S C 0.598 175.066 174.600 -0.221 0.000 0.985 27 S CA 0.507 58.532 58.200 -0.292 0.000 0.921 27 S CB 0.366 63.444 63.200 -0.204 0.000 0.772 27 S HN 0.137 nan 8.310 nan 0.000 0.529 28 D N 0.676 120.926 120.400 -0.251 0.000 2.405 28 D HA 0.345 4.922 4.640 -0.103 0.000 0.264 28 D C 0.487 176.669 176.300 -0.197 0.000 1.240 28 D CA -0.377 53.518 54.000 -0.175 0.000 0.893 28 D CB 0.750 41.468 40.800 -0.137 0.000 1.198 28 D HN 0.081 nan 8.370 nan 0.000 0.514 29 K N 1.068 121.350 120.400 -0.196 0.000 2.097 29 K HA -0.125 4.133 4.320 -0.103 0.000 0.205 29 K C 1.740 178.277 176.600 -0.105 0.000 1.050 29 K CA 0.781 56.956 56.287 -0.186 0.000 0.938 29 K CB 0.461 32.828 32.500 -0.222 0.000 0.718 29 K HN 0.189 nan 8.250 nan 0.000 0.442 30 K N 0.697 121.058 120.400 -0.064 0.000 2.007 30 K HA -0.104 4.154 4.320 -0.103 0.000 0.206 30 K C 2.224 178.790 176.600 -0.058 0.000 1.047 30 K CA 1.505 57.769 56.287 -0.038 0.000 0.937 30 K CB -0.279 32.212 32.500 -0.015 0.000 0.718 30 K HN 0.174 nan 8.250 nan 0.000 0.438 31 G N 1.006 109.764 108.800 -0.070 0.000 2.421 31 G HA2 -0.247 3.651 3.960 -0.103 0.000 0.216 31 G HA3 -0.247 3.651 3.960 -0.103 0.000 0.216 31 G C 1.324 176.169 174.900 -0.091 0.000 1.171 31 G CA 0.851 45.907 45.100 -0.073 0.000 0.775 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.046 119.675 118.700 -0.119 0.000 2.300 32 N HA -0.043 4.635 4.740 -0.103 0.000 0.179 32 N C 2.336 177.767 175.510 -0.132 0.000 1.016 32 N CA 1.078 54.047 53.050 -0.136 0.000 0.876 32 N CB -0.564 37.815 38.487 -0.179 0.000 0.979 32 N HN 0.315 nan 8.380 nan 0.000 0.432 33 G N 0.884 109.613 108.800 -0.119 0.000 2.418 33 G HA2 -0.158 3.740 3.960 -0.103 0.000 0.217 33 G HA3 -0.158 3.740 3.960 -0.103 0.000 0.217 33 G C 1.683 176.513 174.900 -0.117 0.000 1.158 33 G CA 0.571 45.604 45.100 -0.112 0.000 0.771 33 G HN 0.171 nan 8.290 nan 0.000 0.545 34 V N 1.435 121.292 119.914 -0.094 0.000 2.427 34 V HA -0.070 3.988 4.120 -0.103 0.000 0.248 34 V C 3.296 179.322 176.094 -0.114 0.000 1.051 34 V CA 1.847 64.093 62.300 -0.089 0.000 1.048 34 V CB -0.629 31.161 31.823 -0.054 0.000 0.666 34 V HN 0.465 nan 8.190 nan 0.000 0.456 35 A N -0.389 122.366 122.820 -0.108 0.000 1.933 35 A HA -0.189 4.069 4.320 -0.103 0.000 0.218 35 A C 2.144 179.643 177.584 -0.142 0.000 1.175 35 A CA 1.855 53.827 52.037 -0.109 0.000 0.628 35 A CB -0.513 18.428 19.000 -0.098 0.000 0.814 35 A HN 0.424 nan 8.150 nan 0.000 0.444 36 L N -0.939 120.186 121.223 -0.163 0.000 2.017 36 L HA -0.149 4.128 4.340 -0.103 0.000 0.208 36 L C 2.522 179.233 176.870 -0.264 0.000 1.073 36 L CA 1.901 56.627 54.840 -0.191 0.000 0.745 36 L CB -0.476 41.473 42.059 -0.183 0.000 0.894 36 L HN 0.293 nan 8.230 nan 0.000 0.432 37 M N -1.009 118.399 119.600 -0.320 0.000 2.099 37 M HA -0.126 4.292 4.480 -0.103 0.000 0.262 37 M C 2.336 178.194 176.300 -0.737 0.000 1.067 37 M CA 2.102 57.046 55.300 -0.594 0.000 1.124 37 M CB -1.833 30.455 32.600 -0.520 0.000 1.353 37 M HN 0.522 nan 8.290 nan 0.000 0.410 38 T N -2.836 111.503 114.554 -0.359 0.000 2.915 38 T HA -0.085 4.203 4.350 -0.103 0.000 0.269 38 T C 1.756 176.384 174.700 -0.119 0.000 1.071 38 T CA 1.846 63.848 62.100 -0.164 0.000 1.132 38 T CB -0.790 68.047 68.868 -0.050 0.000 0.878 38 T HN 0.272 nan 8.240 nan 0.000 0.479 39 T N 1.954 116.416 114.554 -0.155 0.000 2.857 39 T HA 0.128 4.416 4.350 -0.103 0.000 0.266 39 T C 1.748 176.392 174.700 -0.092 0.000 1.048 39 T CA 0.968 63.011 62.100 -0.096 0.000 1.139 39 T CB -0.422 68.388 68.868 -0.098 0.000 0.874 39 T HN 0.264 nan 8.240 nan 0.000 0.455 40 L N 0.635 121.742 121.223 -0.194 0.000 2.046 40 L HA 0.011 4.288 4.340 -0.103 0.000 0.208 40 L C 1.828 178.719 176.870 0.034 0.000 1.077 40 L CA 1.826 56.580 54.840 -0.142 0.000 0.747 40 L CB -0.758 41.132 42.059 -0.281 0.000 0.896 40 L HN 0.115 nan 8.230 nan 0.000 0.432 41 F N 0.069 120.005 119.950 -0.024 0.000 2.234 41 F HA -0.008 4.548 4.527 0.049 0.000 0.299 41 F C 2.550 178.352 175.800 0.003 0.000 1.087 41 F CA 0.641 58.638 58.000 -0.005 0.000 1.340 41 F CB -1.699 37.281 39.000 -0.034 0.000 1.031 41 F HN 0.220 nan 8.300 nan 0.000 0.500 42 A N -0.088 122.835 122.820 0.171 0.000 1.897 42 A HA -0.122 4.136 4.320 -0.103 0.000 0.215 42 A C 1.887 179.515 177.584 0.072 0.000 1.181 42 A CA 1.828 53.923 52.037 0.096 0.000 0.620 42 A CB -0.644 18.388 19.000 0.053 0.000 0.821 42 A HN 0.223 nan 8.150 nan 0.000 0.443 43 D N -0.476 119.960 120.400 0.060 0.000 2.289 43 D HA 0.025 4.603 4.640 -0.103 0.000 0.207 43 D C -0.261 176.079 176.300 0.065 0.000 0.966 43 D CA 0.761 54.790 54.000 0.048 0.000 0.868 43 D CB -0.160 40.656 40.800 0.026 0.000 0.943 43 D HN 0.447 nan 8.370 nan 0.000 0.514 44 N N 0.276 119.035 118.700 0.098 0.000 2.752 44 N HA 0.064 4.742 4.740 -0.103 0.000 0.260 44 N C 0.837 176.441 175.510 0.157 0.000 1.562 44 N CA -0.123 52.997 53.050 0.116 0.000 0.788 44 N CB 1.114 39.674 38.487 0.123 0.000 1.192 44 N HN -0.010 nan 8.380 nan 0.000 0.503 45 Q N 0.641 120.512 119.800 0.118 0.000 2.217 45 Q HA -0.295 3.983 4.340 -0.103 0.000 0.209 45 Q C 1.359 177.414 176.000 0.091 0.000 0.988 45 Q CA 1.531 57.394 55.803 0.100 0.000 0.878 45 Q CB -0.182 28.587 28.738 0.052 0.000 0.909 45 Q HN 0.528 nan 8.270 nan 0.000 0.424 46 E N 1.761 122.019 120.200 0.097 0.000 2.265 46 E HA -0.205 4.083 4.350 -0.103 0.000 0.196 46 E C 1.749 178.437 176.600 0.147 0.000 0.996 46 E CA 1.795 58.246 56.400 0.086 0.000 0.832 46 E CB -0.609 29.140 29.700 0.081 0.000 0.756 46 E HN 0.625 nan 8.360 nan 0.000 0.491 47 T N -0.603 114.111 114.554 0.267 0.000 3.007 47 T HA 0.025 4.312 4.350 -0.103 0.000 0.270 47 T C 2.096 177.097 174.700 0.502 0.000 1.107 47 T CA 0.645 63.028 62.100 0.472 0.000 1.118 47 T CB -0.528 68.653 68.868 0.521 0.000 0.889 47 T HN 0.169 nan 8.240 nan 0.000 0.506 48 I N 1.719 122.411 120.570 0.204 0.000 2.567 48 I HA -0.027 4.081 4.170 -0.103 0.000 0.257 48 I C 2.895 179.031 176.117 0.032 0.000 1.184 48 I CA 1.013 62.288 61.300 -0.040 0.000 1.451 48 I CB -0.762 37.068 38.000 -0.284 0.000 1.089 48 I HN 0.429 nan 8.210 nan 0.000 0.441 49 G N 0.221 109.001 108.800 -0.032 0.000 2.462 49 G HA2 -0.262 3.636 3.960 -0.103 0.000 0.220 49 G HA3 -0.262 3.636 3.960 -0.103 0.000 0.220 49 G C 1.292 176.032 174.900 -0.266 0.000 1.121 49 G CA 0.631 45.620 45.100 -0.185 0.000 0.758 49 G HN 0.376 nan 8.290 nan 0.000 0.559 50 Y N -1.141 119.090 120.300 -0.116 0.000 2.523 50 Y HA 0.307 4.802 4.550 -0.092 0.000 0.279 50 Y C 0.920 176.490 175.900 -0.551 0.000 1.139 50 Y CA -0.132 57.753 58.100 -0.357 0.000 1.296 50 Y CB 0.202 38.340 38.460 -0.536 0.000 1.045 50 Y HN 0.160 nan 8.280 nan 0.000 0.538 51 F N -0.512 119.477 119.950 0.065 0.000 2.850 51 F HA 0.290 4.713 4.527 -0.173 0.000 0.306 51 F C 1.625 177.388 175.800 -0.062 0.000 1.162 51 F CA -0.743 57.252 58.000 -0.007 0.000 1.327 51 F CB -0.005 38.990 39.000 -0.007 0.000 0.953 51 F HN -0.164 nan 8.300 nan 0.000 0.507 52 K N 0.998 121.423 120.400 0.041 0.000 2.152 52 K HA -0.200 4.057 4.320 -0.103 0.000 0.206 52 K C 2.363 178.978 176.600 0.025 0.000 1.048 52 K CA 1.318 57.610 56.287 0.007 0.000 0.933 52 K CB 0.024 32.508 32.500 -0.026 0.000 0.721 52 K HN 0.271 nan 8.250 nan 0.000 0.447 53 R N 0.672 121.196 120.500 0.040 0.000 2.152 53 R HA -0.073 4.205 4.340 -0.103 0.000 0.232 53 R C 1.907 178.244 176.300 0.060 0.000 1.117 53 R CA 0.952 57.077 56.100 0.043 0.000 0.981 53 R CB -0.101 30.225 30.300 0.043 0.000 0.870 53 R HN 0.268 nan 8.270 nan 0.000 0.451 54 L N -0.172 121.105 121.223 0.090 0.000 2.465 54 L HA 0.082 4.360 4.340 -0.103 0.000 0.224 54 L C 1.500 178.396 176.870 0.043 0.000 1.145 54 L CA 0.564 55.453 54.840 0.081 0.000 0.834 54 L CB -0.656 41.466 42.059 0.106 0.000 0.944 54 L HN 0.532 nan 8.230 nan 0.000 0.451 55 G N 0.744 109.558 108.800 0.024 0.000 2.509 55 G HA2 -0.350 3.548 3.960 -0.103 0.000 0.259 55 G HA3 -0.350 3.548 3.960 -0.103 0.000 0.259 55 G C -0.098 174.794 174.900 -0.013 0.000 1.169 55 G CA 0.141 45.243 45.100 0.005 0.000 0.953 55 G HN 0.294 nan 8.290 nan 0.000 0.563 56 D N 1.765 122.161 120.400 -0.007 0.000 2.498 56 D HA 0.321 4.899 4.640 -0.103 0.000 0.229 56 D C 2.057 178.352 176.300 -0.008 0.000 1.188 56 D CA 0.604 54.595 54.000 -0.014 0.000 1.028 56 D CB 0.286 41.083 40.800 -0.006 0.000 1.087 56 D HN 1.052 nan 8.370 nan 0.000 0.510 57 V N 1.598 121.492 119.914 -0.034 0.000 3.078 57 V HA -0.164 3.894 4.120 -0.103 0.000 0.265 57 V C 1.945 178.063 176.094 0.039 0.000 1.122 57 V CA 1.540 63.840 62.300 -0.001 0.000 1.141 57 V CB -0.991 30.749 31.823 -0.139 0.000 0.735 57 V HN 0.468 nan 8.190 nan 0.000 0.498 58 S N -0.219 115.486 115.700 0.008 0.000 2.515 58 S HA -0.150 4.258 4.470 -0.103 0.000 0.231 58 S C 1.811 176.427 174.600 0.026 0.000 0.987 58 S CA 1.182 59.395 58.200 0.022 0.000 0.936 58 S CB -0.540 62.663 63.200 0.005 0.000 0.766 58 S HN 0.736 nan 8.310 nan 0.000 0.528 59 Q N 0.972 120.786 119.800 0.024 0.000 2.378 59 Q HA 0.224 4.502 4.340 -0.103 0.000 0.205 59 Q C 1.666 177.681 176.000 0.026 0.000 0.954 59 Q CA 0.293 56.109 55.803 0.021 0.000 0.901 59 Q CB -0.456 28.293 28.738 0.019 0.000 0.981 59 Q HN 0.753 nan 8.270 nan 0.000 0.483 60 G N 1.436 110.261 108.800 0.041 0.000 2.611 60 G HA2 -0.469 3.429 3.960 -0.103 0.000 0.301 60 G HA3 -0.469 3.429 3.960 -0.103 0.000 0.301 60 G C 0.620 175.535 174.900 0.025 0.000 1.233 60 G CA 0.555 45.677 45.100 0.036 0.000 0.993 60 G HN 0.355 nan 8.290 nan 0.000 0.553 61 M N 1.158 120.764 119.600 0.011 0.000 2.195 61 M HA 0.083 4.500 4.480 -0.103 0.000 0.260 61 M C 2.677 178.985 176.300 0.013 0.000 1.066 61 M CA 3.088 58.392 55.300 0.007 0.000 1.089 61 M CB -0.727 31.871 32.600 -0.003 0.000 1.377 61 M HN 1.402 nan 8.290 nan 0.000 0.411 62 A N -0.550 122.278 122.820 0.013 0.000 2.067 62 A HA -0.090 4.168 4.320 -0.103 0.000 0.219 62 A C 1.240 178.836 177.584 0.019 0.000 1.158 62 A CA 0.935 52.980 52.037 0.014 0.000 0.661 62 A CB -1.165 17.842 19.000 0.011 0.000 0.801 62 A HN 0.726 nan 8.150 nan 0.000 0.452 63 N N 0.475 119.191 118.700 0.026 0.000 2.402 63 N HA 0.070 4.748 4.740 -0.103 0.000 0.252 63 N C -0.021 175.512 175.510 0.039 0.000 1.118 63 N CA -0.284 52.785 53.050 0.032 0.000 0.945 63 N CB 0.444 38.955 38.487 0.040 0.000 1.147 63 N HN 0.137 nan 8.380 nan 0.000 0.495 64 D N 3.194 123.614 120.400 0.035 0.000 2.133 64 D HA -0.210 4.368 4.640 -0.103 0.000 0.195 64 D C 1.195 177.528 176.300 0.054 0.000 0.997 64 D CA 1.524 55.547 54.000 0.038 0.000 0.840 64 D CB 0.203 41.022 40.800 0.032 0.000 0.947 64 D HN 0.629 nan 8.370 nan 0.000 0.452 65 K N -0.042 120.394 120.400 0.060 0.000 2.057 65 K HA -0.106 4.152 4.320 -0.103 0.000 0.206 65 K C 2.102 178.770 176.600 0.114 0.000 1.050 65 K CA 0.351 56.687 56.287 0.083 0.000 0.935 65 K CB -0.192 32.353 32.500 0.075 0.000 0.715 65 K HN 0.039 nan 8.250 nan 0.000 0.439 66 L N 1.599 122.881 121.223 0.099 0.000 2.046 66 L HA -0.133 4.145 4.340 -0.103 0.000 0.208 66 L C 2.318 179.254 176.870 0.111 0.000 1.077 66 L CA 1.624 56.533 54.840 0.115 0.000 0.747 66 L CB -0.410 41.706 42.059 0.095 0.000 0.896 66 L HN 0.019 nan 8.230 nan 0.000 0.432 67 R N -0.769 119.775 120.500 0.074 0.000 2.081 67 R HA -0.108 4.170 4.340 -0.103 0.000 0.235 67 R C 2.183 178.521 176.300 0.064 0.000 1.131 67 R CA 1.330 57.461 56.100 0.052 0.000 0.960 67 R CB -0.729 29.593 30.300 0.036 0.000 0.856 67 R HN 0.547 nan 8.270 nan 0.000 0.436 68 G N -0.694 108.156 108.800 0.083 0.000 2.418 68 G HA2 -0.339 3.559 3.960 -0.103 0.000 0.217 68 G HA3 -0.339 3.559 3.960 -0.103 0.000 0.217 68 G C 1.243 176.208 174.900 0.108 0.000 1.158 68 G CA 1.276 46.427 45.100 0.086 0.000 0.771 68 G HN 0.501 nan 8.290 nan 0.000 0.545 69 H N 0.877 119.986 119.070 0.064 0.000 2.357 69 H HA 0.027 4.529 4.556 -0.090 0.000 0.301 69 H C 2.728 178.091 175.328 0.058 0.000 1.082 69 H CA 1.916 58.012 56.048 0.081 0.000 1.342 69 H CB -0.100 29.723 29.762 0.102 0.000 1.389 69 H HN 0.267 nan 8.280 nan 0.000 0.511 70 S N 0.031 115.702 115.700 -0.049 0.000 2.356 70 S HA -0.126 4.281 4.470 -0.103 0.000 0.223 70 S C 2.279 176.824 174.600 -0.093 0.000 1.032 70 S CA 1.469 59.599 58.200 -0.117 0.000 1.005 70 S CB -0.252 62.922 63.200 -0.042 0.000 0.867 70 S HN 0.414 nan 8.310 nan 0.000 0.449 71 I N 1.341 121.905 120.570 -0.011 0.000 2.252 71 I HA -0.165 3.942 4.170 -0.103 0.000 0.245 71 I C 2.456 178.665 176.117 0.154 0.000 1.102 71 I CA 1.131 62.473 61.300 0.070 0.000 1.385 71 I CB -0.793 37.278 38.000 0.119 0.000 1.064 71 I HN 0.260 nan 8.210 nan 0.000 0.414 72 T N 1.379 115.981 114.554 0.080 0.000 2.788 72 T HA -0.169 4.119 4.350 -0.103 0.000 0.268 72 T C 1.952 176.671 174.700 0.031 0.000 1.044 72 T CA 1.159 63.316 62.100 0.095 0.000 1.139 72 T CB -0.311 68.574 68.868 0.029 0.000 0.867 72 T HN 0.337 nan 8.240 nan 0.000 0.454 73 L N 0.424 121.568 121.223 -0.131 0.000 2.083 73 L HA -0.076 4.202 4.340 -0.103 0.000 0.209 73 L C 2.212 179.037 176.870 -0.073 0.000 1.083 73 L CA 1.313 56.066 54.840 -0.144 0.000 0.752 73 L CB -0.333 41.572 42.059 -0.256 0.000 0.899 73 L HN 0.176 nan 8.230 nan 0.000 0.433 74 M N -1.285 118.290 119.600 -0.042 0.000 2.296 74 M HA -0.188 4.230 4.480 -0.103 0.000 0.265 74 M C 2.006 178.255 176.300 -0.085 0.000 1.064 74 M CA 1.529 56.826 55.300 -0.006 0.000 1.109 74 M CB -1.101 31.471 32.600 -0.047 0.000 1.396 74 M HN 0.312 nan 8.290 nan 0.000 0.430 75 Y N 0.073 120.380 120.300 0.012 0.000 2.516 75 Y HA 0.068 4.555 4.550 -0.105 0.000 0.291 75 Y C 2.446 178.262 175.900 -0.141 0.000 1.131 75 Y CA 0.913 59.007 58.100 -0.010 0.000 1.281 75 Y CB -0.591 37.864 38.460 -0.008 0.000 1.013 75 Y HN 0.243 nan 8.280 nan 0.000 0.554 76 A N -0.257 122.483 122.820 -0.133 0.000 1.930 76 A HA -0.059 4.199 4.320 -0.103 0.000 0.215 76 A C 2.096 179.192 177.584 -0.813 0.000 1.176 76 A CA 1.032 52.810 52.037 -0.431 0.000 0.632 76 A CB -0.773 18.003 19.000 -0.374 0.000 0.819 76 A HN 0.430 nan 8.150 nan 0.000 0.445 77 L N -0.929 119.963 121.223 -0.552 0.000 2.093 77 L HA -0.194 4.083 4.340 -0.103 0.000 0.208 77 L C 2.812 179.250 176.870 -0.721 0.000 1.085 77 L CA 1.603 56.087 54.840 -0.593 0.000 0.755 77 L CB -0.470 41.321 42.059 -0.445 0.000 0.904 77 L HN 0.484 nan 8.230 nan 0.000 0.435 78 Q N 0.797 120.293 119.800 -0.506 0.000 2.084 78 Q HA -0.244 4.034 4.340 -0.103 0.000 0.202 78 Q C 1.995 177.882 176.000 -0.188 0.000 0.978 78 Q CA 1.924 57.562 55.803 -0.275 0.000 0.844 78 Q CB -0.258 28.530 28.738 0.083 0.000 0.898 78 Q HN 0.334 nan 8.270 nan 0.000 0.426 79 N N -0.550 118.050 118.700 -0.166 0.000 2.043 79 N HA -0.161 4.517 4.740 -0.103 0.000 0.193 79 N C 1.384 176.914 175.510 0.032 0.000 1.037 79 N CA 1.610 54.621 53.050 -0.065 0.000 0.851 79 N CB -0.391 38.035 38.487 -0.102 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.329 121.181 119.950 -0.163 0.000 2.095 80 F HA -0.095 4.369 4.527 -0.105 0.000 0.298 80 F C 2.379 178.034 175.800 -0.242 0.000 1.104 80 F CA 0.362 58.247 58.000 -0.192 0.000 1.232 80 F CB -0.996 37.882 39.000 -0.204 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.248 120.722 120.570 -0.160 0.000 2.208 81 I HA -0.259 3.849 4.170 -0.103 0.000 0.245 81 I C 1.924 177.975 176.117 -0.110 0.000 1.097 81 I CA 1.484 62.637 61.300 -0.244 0.000 1.363 81 I CB -1.271 36.434 38.000 -0.491 0.000 1.051 81 I HN 0.086 nan 8.210 nan 0.000 0.413 82 D N 0.455 120.816 120.400 -0.064 0.000 2.264 82 D HA -0.140 4.438 4.640 -0.103 0.000 0.208 82 D C 1.939 178.237 176.300 -0.004 0.000 0.966 82 D CA 0.813 54.808 54.000 -0.007 0.000 0.864 82 D CB -0.047 40.766 40.800 0.022 0.000 0.933 82 D HN 0.377 nan 8.370 nan 0.000 0.499 83 Q N -0.192 119.605 119.800 -0.006 0.000 2.319 83 Q HA 0.171 4.449 4.340 -0.103 0.000 0.202 83 Q C 2.237 178.210 176.000 -0.044 0.000 0.896 83 Q CA -0.144 55.652 55.803 -0.012 0.000 0.942 83 Q CB 0.272 29.011 28.738 0.001 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.782 121.968 121.223 -0.062 0.000 2.081 84 L HA -0.220 4.058 4.340 -0.103 0.000 0.212 84 L C 1.263 178.096 176.870 -0.061 0.000 1.080 84 L CA 1.296 56.085 54.840 -0.084 0.000 0.754 84 L CB -0.270 41.728 42.059 -0.101 0.000 0.893 84 L HN 0.134 nan 8.230 nan 0.000 0.433 85 D N -0.471 119.906 120.400 -0.038 0.000 2.363 85 D HA -0.049 4.529 4.640 -0.103 0.000 0.226 85 D C 0.557 176.847 176.300 -0.017 0.000 1.020 85 D CA 0.583 54.568 54.000 -0.025 0.000 0.892 85 D CB -0.075 40.717 40.800 -0.014 0.000 0.900 85 D HN 0.187 nan 8.370 nan 0.000 0.531 86 N N 0.654 119.342 118.700 -0.020 0.000 2.664 86 N HA 0.086 4.764 4.740 -0.103 0.000 0.257 86 N C -2.035 173.465 175.510 -0.017 0.000 1.108 86 N CA -1.635 51.410 53.050 -0.008 0.000 0.822 86 N CB 2.018 40.504 38.487 -0.001 0.000 1.199 86 N HN -0.207 nan 8.380 nan 0.000 0.529 87 P HA -0.125 nan 4.420 nan 0.000 0.217 87 P C 0.491 177.777 177.300 -0.023 0.000 1.148 87 P CA 1.088 64.176 63.100 -0.020 0.000 0.828 87 P CB 0.657 32.390 31.700 0.056 0.000 0.783 88 D N 0.068 120.510 120.400 0.070 0.000 2.117 88 D HA -0.132 4.446 4.640 -0.103 0.000 0.197 88 D C 1.590 177.884 176.300 -0.010 0.000 0.987 88 D CA 1.109 55.165 54.000 0.093 0.000 0.829 88 D CB -0.461 40.405 40.800 0.110 0.000 0.961 88 D HN 0.186 nan 8.370 nan 0.000 0.460 89 D N 0.169 120.558 120.400 -0.018 0.000 2.162 89 D HA -0.072 4.506 4.640 -0.103 0.000 0.203 89 D C 2.206 178.469 176.300 -0.063 0.000 0.967 89 D CA 0.099 54.084 54.000 -0.025 0.000 0.840 89 D CB -0.253 40.543 40.800 -0.005 0.000 0.972 89 D HN 0.115 nan 8.370 nan 0.000 0.482 90 L N 0.852 122.015 121.223 -0.100 0.000 2.012 90 L HA -0.148 4.130 4.340 -0.103 0.000 0.210 90 L C 2.176 178.896 176.870 -0.250 0.000 1.073 90 L CA 1.393 56.135 54.840 -0.164 0.000 0.748 90 L CB -0.490 41.452 42.059 -0.196 0.000 0.891 90 L HN -0.146 nan 8.230 nan 0.000 0.431 91 V N -0.176 119.555 119.914 -0.305 0.000 2.343 91 V HA -0.352 3.706 4.120 -0.103 0.000 0.247 91 V C 2.881 178.823 176.094 -0.253 0.000 1.051 91 V CA 1.745 63.804 62.300 -0.401 0.000 1.036 91 V CB -0.966 30.407 31.823 -0.751 0.000 0.654 91 V HN 0.879 nan 8.190 nan 0.000 0.451 92 C N 0.516 119.722 119.300 -0.156 0.000 2.435 92 C HA -0.026 4.372 4.460 -0.103 0.000 0.279 92 C C 2.600 177.566 174.990 -0.039 0.000 1.321 92 C CA 0.714 59.686 59.018 -0.077 0.000 1.752 92 C CB -1.504 26.218 27.740 -0.030 0.000 1.959 92 C HN 0.498 nan 8.230 nan 0.000 0.500 93 V N -0.044 119.857 119.914 -0.021 0.000 2.719 93 V HA 0.042 4.100 4.120 -0.103 0.000 0.252 93 V C 2.323 178.484 176.094 0.112 0.000 1.065 93 V CA 1.743 64.091 62.300 0.080 0.000 1.086 93 V CB -1.168 30.756 31.823 0.168 0.000 0.700 93 V HN 0.413 nan 8.190 nan 0.000 0.467 94 V N 0.914 120.767 119.914 -0.102 0.000 2.379 94 V HA -0.154 3.904 4.120 -0.103 0.000 0.245 94 V C 2.762 178.789 176.094 -0.111 0.000 1.044 94 V CA 2.322 64.484 62.300 -0.229 0.000 1.036 94 V CB -0.642 30.892 31.823 -0.483 0.000 0.664 94 V HN 0.583 nan 8.190 nan 0.000 0.453 95 E N 0.100 120.233 120.200 -0.112 0.000 2.150 95 E HA -0.268 4.020 4.350 -0.103 0.000 0.193 95 E C 2.152 178.743 176.600 -0.015 0.000 0.985 95 E CA 1.203 57.557 56.400 -0.075 0.000 0.814 95 E CB -0.085 29.569 29.700 -0.076 0.000 0.752 95 E HN 0.428 nan 8.360 nan 0.000 0.466 96 K N 1.614 122.024 120.400 0.017 0.000 2.026 96 K HA -0.142 4.116 4.320 -0.103 0.000 0.208 96 K C 2.040 178.692 176.600 0.087 0.000 1.048 96 K CA 0.864 57.181 56.287 0.050 0.000 0.929 96 K CB -0.512 32.025 32.500 0.062 0.000 0.713 96 K HN 0.073 nan 8.250 nan 0.000 0.439 97 L N 0.691 121.991 121.223 0.129 0.000 2.042 97 L HA -0.069 4.209 4.340 -0.103 0.000 0.210 97 L C 2.108 179.093 176.870 0.191 0.000 1.076 97 L CA 2.387 57.342 54.840 0.192 0.000 0.749 97 L CB -1.486 40.739 42.059 0.277 0.000 0.893 97 L HN 0.355 nan 8.230 nan 0.000 0.432 98 A N -0.670 122.182 122.820 0.053 0.000 1.972 98 A HA -0.139 4.118 4.320 -0.103 0.000 0.219 98 A C 2.347 179.976 177.584 0.075 0.000 1.169 98 A CA 1.665 53.704 52.037 0.004 0.000 0.635 98 A CB -0.807 18.137 19.000 -0.093 0.000 0.810 98 A HN 0.332 nan 8.150 nan 0.000 0.446 99 V N 1.159 121.111 119.914 0.063 0.000 2.231 99 V HA -0.352 3.706 4.120 -0.103 0.000 0.250 99 V C 2.282 178.406 176.094 0.049 0.000 1.058 99 V CA 2.412 64.739 62.300 0.046 0.000 1.022 99 V CB -0.959 30.886 31.823 0.037 0.000 0.640 99 V HN 0.591 nan 8.190 nan 0.000 0.445 100 N N -0.892 117.843 118.700 0.059 0.000 2.309 100 N HA -0.119 4.559 4.740 -0.103 0.000 0.182 100 N C 1.691 177.147 175.510 -0.091 0.000 1.018 100 N CA 1.222 54.260 53.050 -0.021 0.000 0.876 100 N CB -0.410 38.044 38.487 -0.056 0.000 0.972 100 N HN 0.661 nan 8.380 nan 0.000 0.434 101 H N 0.147 119.227 119.070 0.018 0.000 2.428 101 H HA 0.187 4.679 4.556 -0.106 0.000 0.296 101 H C 1.993 177.313 175.328 -0.012 0.000 1.062 101 H CA 0.634 56.687 56.048 0.010 0.000 1.350 101 H CB 0.065 29.837 29.762 0.016 0.000 1.403 101 H HN 0.151 nan 8.280 nan 0.000 0.533 102 I N -0.179 120.440 120.570 0.081 0.000 2.202 102 I HA -0.244 3.864 4.170 -0.103 0.000 0.242 102 I C 1.978 178.111 176.117 0.027 0.000 1.091 102 I CA 1.370 62.693 61.300 0.039 0.000 1.368 102 I CB -0.229 37.782 38.000 0.019 0.000 1.058 102 I HN 0.247 nan 8.210 nan 0.000 0.410 103 T N 0.464 115.027 114.554 0.015 0.000 2.803 103 T HA -0.166 4.121 4.350 -0.103 0.000 0.269 103 T C 1.803 176.508 174.700 0.008 0.000 1.052 103 T CA 1.197 63.301 62.100 0.006 0.000 1.136 103 T CB -0.262 68.603 68.868 -0.004 0.000 0.864 103 T HN 0.311 nan 8.240 nan 0.000 0.467 104 R N 0.754 121.252 120.500 -0.004 0.000 2.313 104 R HA 0.153 4.431 4.340 -0.103 0.000 0.199 104 R C 0.330 176.676 176.300 0.076 0.000 0.958 104 R CA 0.137 56.244 56.100 0.012 0.000 1.047 104 R CB -0.029 30.237 30.300 -0.056 0.000 0.955 104 R HN 0.325 nan 8.270 nan 0.000 0.481 105 K N 0.653 121.091 120.400 0.063 0.000 3.125 105 K HA -0.166 4.092 4.320 -0.103 0.000 0.268 105 K C -0.797 175.868 176.600 0.109 0.000 1.078 105 K CA 0.511 56.850 56.287 0.087 0.000 0.775 105 K CB -1.413 31.147 32.500 0.101 0.000 1.253 105 K HN 0.276 nan 8.250 nan 0.000 0.486 106 I N 1.881 122.482 120.570 0.051 0.000 2.297 106 I HA 0.047 4.155 4.170 -0.103 0.000 0.291 106 I C 1.132 177.285 176.117 0.059 0.000 1.033 106 I CA -0.459 60.841 61.300 0.000 0.000 1.253 106 I CB 1.188 39.170 38.000 -0.029 0.000 1.396 106 I HN 0.230 nan 8.210 nan 0.000 0.476 107 S N 4.928 120.672 115.700 0.073 0.000 2.608 107 S HA 0.359 4.767 4.470 -0.103 0.000 0.261 107 S C 1.323 175.974 174.600 0.085 0.000 1.314 107 S CA -0.100 58.141 58.200 0.068 0.000 0.992 107 S CB 1.600 64.845 63.200 0.074 0.000 0.935 107 S HN 0.685 nan 8.310 nan 0.000 0.564 108 A N 1.230 124.083 122.820 0.056 0.000 1.933 108 A HA 0.173 4.431 4.320 -0.103 0.000 0.218 108 A C 2.380 180.037 177.584 0.122 0.000 1.175 108 A CA 1.714 53.792 52.037 0.068 0.000 0.628 108 A CB -1.672 17.341 19.000 0.022 0.000 0.814 108 A HN 1.316 nan 8.150 nan 0.000 0.444 109 A N -0.329 122.547 122.820 0.095 0.000 1.898 109 A HA -0.130 4.128 4.320 -0.103 0.000 0.216 109 A C 1.982 179.632 177.584 0.110 0.000 1.181 109 A CA 2.069 54.162 52.037 0.093 0.000 0.620 109 A CB -0.460 18.584 19.000 0.075 0.000 0.819 109 A HN 0.517 nan 8.150 nan 0.000 0.442 110 E N -0.825 119.447 120.200 0.120 0.000 2.077 110 E HA -0.158 4.130 4.350 -0.103 0.000 0.193 110 E C 1.639 178.306 176.600 0.111 0.000 0.989 110 E CA 1.310 57.778 56.400 0.114 0.000 0.800 110 E CB -0.466 29.292 29.700 0.097 0.000 0.746 110 E HN 0.533 nan 8.360 nan 0.000 0.452 111 F N 0.220 120.169 119.950 -0.002 0.000 2.171 111 F HA -0.023 4.443 4.527 -0.101 0.000 0.300 111 F C 2.013 177.823 175.800 0.017 0.000 1.090 111 F CA 1.772 59.770 58.000 -0.004 0.000 1.293 111 F CB -0.471 38.511 39.000 -0.029 0.000 1.013 111 F HN 0.156 nan 8.300 nan 0.000 0.486 112 G N -0.266 108.638 108.800 0.174 0.000 2.535 112 G HA2 -0.231 3.667 3.960 -0.103 0.000 0.218 112 G HA3 -0.231 3.667 3.960 -0.103 0.000 0.218 112 G C 1.612 176.525 174.900 0.021 0.000 1.122 112 G CA 0.363 45.523 45.100 0.100 0.000 0.769 112 G HN 0.325 nan 8.290 nan 0.000 0.549 113 K N -0.492 119.909 120.400 0.002 0.000 2.442 113 K HA 0.029 4.287 4.320 -0.103 0.000 0.198 113 K C 1.931 178.503 176.600 -0.046 0.000 1.042 113 K CA 0.201 56.489 56.287 0.001 0.000 0.958 113 K CB -0.035 32.486 32.500 0.035 0.000 0.766 113 K HN 0.333 nan 8.250 nan 0.000 0.474 114 I N 1.697 122.193 120.570 -0.123 0.000 2.830 114 I HA -0.172 3.936 4.170 -0.103 0.000 0.263 114 I C 1.070 177.134 176.117 -0.089 0.000 1.230 114 I CA 1.094 62.300 61.300 -0.155 0.000 1.480 114 I CB -0.231 37.589 38.000 -0.300 0.000 1.095 114 I HN 0.144 nan 8.210 nan 0.000 0.455 115 N N 0.021 118.699 118.700 -0.036 0.000 2.120 115 N HA -0.150 4.528 4.740 -0.103 0.000 0.188 115 N C 1.950 177.458 175.510 -0.003 0.000 1.024 115 N CA 1.135 54.191 53.050 0.009 0.000 0.852 115 N CB -0.413 38.100 38.487 0.043 0.000 1.003 115 N HN 0.496 nan 8.380 nan 0.000 0.424 116 G N 1.565 110.359 108.800 -0.010 0.000 2.433 116 G HA2 -0.148 3.750 3.960 -0.103 0.000 0.216 116 G HA3 -0.148 3.750 3.960 -0.103 0.000 0.216 116 G C -0.809 174.070 174.900 -0.034 0.000 1.186 116 G CA 0.587 45.681 45.100 -0.009 0.000 0.779 116 G HN 0.278 nan 8.290 nan 0.000 0.543 117 P HA -0.034 nan 4.420 nan 0.000 0.215 117 P C 1.923 179.155 177.300 -0.113 0.000 1.153 117 P CA 0.717 63.762 63.100 -0.091 0.000 0.853 117 P CB -0.034 31.592 31.700 -0.123 0.000 0.788 118 I N -0.417 120.078 120.570 -0.125 0.000 2.179 118 I HA -0.266 3.842 4.170 -0.103 0.000 0.242 118 I C 2.477 178.508 176.117 -0.143 0.000 1.088 118 I CA 1.494 62.679 61.300 -0.192 0.000 1.357 118 I CB -0.463 37.419 38.000 -0.197 0.000 1.051 118 I HN -0.060 nan 8.210 nan 0.000 0.409 119 K N 1.470 121.836 120.400 -0.057 0.000 2.063 119 K HA -0.226 4.032 4.320 -0.103 0.000 0.208 119 K C 2.081 178.674 176.600 -0.012 0.000 1.048 119 K CA 1.594 57.879 56.287 -0.004 0.000 0.928 119 K CB 0.041 32.556 32.500 0.025 0.000 0.713 119 K HN 0.236 nan 8.250 nan 0.000 0.442 120 K N 0.057 120.437 120.400 -0.033 0.000 2.062 120 K HA -0.062 4.196 4.320 -0.103 0.000 0.205 120 K C 2.046 178.619 176.600 -0.045 0.000 1.051 120 K CA 1.211 57.480 56.287 -0.031 0.000 0.941 120 K CB 0.025 32.503 32.500 -0.036 0.000 0.719 120 K HN -0.018 nan 8.250 nan 0.000 0.440 121 V N 2.093 121.958 119.914 -0.083 0.000 2.343 121 V HA -0.233 3.825 4.120 -0.103 0.000 0.247 121 V C 2.244 178.296 176.094 -0.071 0.000 1.051 121 V CA 1.537 63.778 62.300 -0.099 0.000 1.036 121 V CB -0.415 31.314 31.823 -0.156 0.000 0.654 121 V HN 0.263 nan 8.190 nan 0.000 0.451 122 L N 0.110 121.287 121.223 -0.076 0.000 2.017 122 L HA -0.179 4.099 4.340 -0.103 0.000 0.208 122 L C 2.720 179.663 176.870 0.121 0.000 1.073 122 L CA 1.725 56.576 54.840 0.019 0.000 0.745 122 L CB -0.780 41.285 42.059 0.010 0.000 0.894 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 A N -0.107 122.752 122.820 0.065 0.000 1.972 123 A HA -0.210 4.048 4.320 -0.103 0.000 0.219 123 A C 2.481 180.072 177.584 0.011 0.000 1.169 123 A CA 1.814 53.880 52.037 0.048 0.000 0.635 123 A CB -0.666 18.354 19.000 0.034 0.000 0.810 123 A HN 0.542 nan 8.150 nan 0.000 0.446 124 S N -0.908 114.791 115.700 -0.002 0.000 2.447 124 S HA -0.054 4.354 4.470 -0.103 0.000 0.233 124 S C 1.320 175.904 174.600 -0.027 0.000 1.006 124 S CA 1.201 59.388 58.200 -0.021 0.000 0.957 124 S CB -0.074 63.107 63.200 -0.032 0.000 0.773 124 S HN 0.378 nan 8.310 nan 0.000 0.507 125 K N 1.340 121.740 120.400 0.001 0.000 2.399 125 K HA 0.275 4.533 4.320 -0.103 0.000 0.204 125 K C -0.070 176.418 176.600 -0.185 0.000 1.023 125 K CA -0.139 56.138 56.287 -0.018 0.000 1.127 125 K CB -0.246 32.334 32.500 0.134 0.000 0.856 125 K HN 0.367 nan 8.250 nan 0.000 0.514 126 N N 0.472 119.083 118.700 -0.149 0.000 2.776 126 N HA -0.183 4.495 4.740 -0.103 0.000 0.249 126 N C -1.100 174.201 175.510 -0.348 0.000 1.111 126 N CA 0.596 53.509 53.050 -0.227 0.000 0.711 126 N CB -1.627 36.702 38.487 -0.263 0.000 1.065 126 N HN 0.098 nan 8.380 nan 0.000 0.556 127 F N 1.180 121.077 119.950 -0.089 0.000 2.361 127 F HA 0.503 4.968 4.527 -0.104 0.000 0.364 127 F C 1.684 177.547 175.800 0.104 0.000 1.120 127 F CA -0.243 57.686 58.000 -0.118 0.000 1.102 127 F CB 1.055 39.882 39.000 -0.288 0.000 1.183 127 F HN -0.006 nan 8.300 nan 0.000 0.476 128 G N 2.102 111.125 108.800 0.372 0.000 2.525 128 G HA2 -0.002 3.896 3.960 -0.103 0.000 0.276 128 G HA3 -0.002 3.896 3.960 -0.103 0.000 0.276 128 G C 0.756 175.833 174.900 0.295 0.000 1.388 128 G CA -0.394 44.873 45.100 0.278 0.000 1.050 128 G HN 0.548 nan 8.290 nan 0.000 0.520 129 D N -0.626 119.879 120.400 0.177 0.000 2.158 129 D HA -0.154 4.424 4.640 -0.103 0.000 0.197 129 D C 2.071 178.443 176.300 0.119 0.000 0.995 129 D CA 1.227 55.307 54.000 0.133 0.000 0.846 129 D CB -0.046 40.803 40.800 0.082 0.000 0.941 129 D HN 0.517 nan 8.370 nan 0.000 0.456 130 K N -0.062 120.385 120.400 0.079 0.000 2.044 130 K HA -0.219 4.039 4.320 -0.103 0.000 0.210 130 K C 2.145 178.686 176.600 -0.098 0.000 1.049 130 K CA 1.343 57.587 56.287 -0.071 0.000 0.927 130 K CB -0.179 32.194 32.500 -0.213 0.000 0.713 130 K HN 0.172 nan 8.250 nan 0.000 0.443 131 Y N -0.077 120.328 120.300 0.177 0.000 2.263 131 Y HA -0.029 4.459 4.550 -0.104 0.000 0.292 131 Y C 2.344 178.420 175.900 0.294 0.000 1.130 131 Y CA 0.935 59.174 58.100 0.232 0.000 1.179 131 Y CB -0.375 38.252 38.460 0.279 0.000 0.998 131 Y HN 0.187 nan 8.280 nan 0.000 0.532 132 A N 0.577 123.610 122.820 0.355 0.000 1.902 132 A HA -0.200 4.058 4.320 -0.103 0.000 0.217 132 A C 2.026 179.747 177.584 0.227 0.000 1.181 132 A CA 1.873 54.072 52.037 0.270 0.000 0.623 132 A CB -0.626 18.477 19.000 0.171 0.000 0.818 132 A HN 0.426 nan 8.150 nan 0.000 0.443 133 N N 0.510 119.299 118.700 0.149 0.000 2.188 133 N HA -0.097 4.581 4.740 -0.103 0.000 0.184 133 N C 1.882 177.435 175.510 0.071 0.000 1.018 133 N CA 1.464 54.567 53.050 0.089 0.000 0.858 133 N CB -0.536 37.975 38.487 0.041 0.000 0.989 133 N HN 0.482 nan 8.380 nan 0.000 0.426 134 A N 0.210 123.066 122.820 0.060 0.000 1.902 134 A HA -0.111 4.146 4.320 -0.103 0.000 0.217 134 A C 2.046 179.590 177.584 -0.067 0.000 1.181 134 A CA 0.986 52.999 52.037 -0.041 0.000 0.623 134 A CB -1.054 17.890 19.000 -0.094 0.000 0.818 134 A HN 0.362 nan 8.150 nan 0.000 0.443 135 W N -0.284 121.034 121.300 0.030 0.000 2.402 135 W HA 0.017 4.616 4.660 -0.102 0.000 0.286 135 W C 2.701 179.233 176.519 0.022 0.000 1.221 135 W CA 1.332 58.693 57.345 0.027 0.000 1.257 135 W CB -0.103 29.380 29.460 0.039 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.336 123.290 122.820 0.223 0.000 1.972 136 A HA -0.201 4.056 4.320 -0.103 0.000 0.219 136 A C 1.875 179.506 177.584 0.078 0.000 1.169 136 A CA 1.651 53.773 52.037 0.141 0.000 0.635 136 A CB -0.535 18.528 19.000 0.105 0.000 0.810 136 A HN 0.306 nan 8.150 nan 0.000 0.446 137 K N -0.978 119.439 120.400 0.028 0.000 2.148 137 K HA -0.044 4.214 4.320 -0.103 0.000 0.204 137 K C 1.835 178.401 176.600 -0.056 0.000 1.050 137 K CA 1.146 57.419 56.287 -0.024 0.000 0.942 137 K CB -0.257 32.211 32.500 -0.054 0.000 0.724 137 K HN 0.401 nan 8.250 nan 0.000 0.446 138 L N 0.805 121.983 121.223 -0.075 0.000 2.072 138 L HA -0.096 4.182 4.340 -0.103 0.000 0.205 138 L C 1.934 178.792 176.870 -0.020 0.000 1.079 138 L CA 1.365 56.135 54.840 -0.117 0.000 0.752 138 L CB -0.207 41.726 42.059 -0.210 0.000 0.906 138 L HN -0.143 nan 8.230 nan 0.000 0.436 139 V N 0.275 120.252 119.914 0.106 0.000 2.490 139 V HA -0.268 3.790 4.120 -0.103 0.000 0.250 139 V C 2.777 178.939 176.094 0.114 0.000 1.061 139 V CA 1.459 63.878 62.300 0.199 0.000 1.064 139 V CB -1.336 30.630 31.823 0.239 0.000 0.670 139 V HN 0.595 nan 8.190 nan 0.000 0.461 140 A N -0.283 122.564 122.820 0.044 0.000 2.019 140 A HA -0.122 4.136 4.320 -0.103 0.000 0.219 140 A C 2.347 179.893 177.584 -0.063 0.000 1.164 140 A CA 1.752 53.791 52.037 0.003 0.000 0.644 140 A CB -0.479 18.518 19.000 -0.004 0.000 0.805 140 A HN 0.370 nan 8.150 nan 0.000 0.449 141 V N -0.455 119.393 119.914 -0.110 0.000 2.427 141 V HA -0.203 3.854 4.120 -0.103 0.000 0.248 141 V C 2.528 178.486 176.094 -0.227 0.000 1.051 141 V CA 1.926 64.116 62.300 -0.184 0.000 1.048 141 V CB -0.677 30.991 31.823 -0.259 0.000 0.666 141 V HN 0.387 nan 8.190 nan 0.000 0.456 142 V N -0.431 119.341 119.914 -0.236 0.000 2.358 142 V HA -0.279 3.779 4.120 -0.103 0.000 0.246 142 V C 2.434 178.313 176.094 -0.359 0.000 1.047 142 V CA 1.805 63.898 62.300 -0.343 0.000 1.035 142 V CB -0.786 30.800 31.823 -0.396 0.000 0.658 142 V HN 0.552 nan 8.190 nan 0.000 0.452 143 Q N 0.168 119.832 119.800 -0.226 0.000 2.181 143 Q HA -0.201 4.077 4.340 -0.103 0.000 0.205 143 Q C 2.332 178.256 176.000 -0.126 0.000 0.980 143 Q CA 1.753 57.467 55.803 -0.149 0.000 0.862 143 Q CB -0.430 28.303 28.738 -0.009 0.000 0.905 143 Q HN 0.681 nan 8.270 nan 0.000 0.429 144 A N 0.544 123.292 122.820 -0.120 0.000 2.121 144 A HA 0.019 4.277 4.320 -0.103 0.000 0.218 144 A C 2.018 179.538 177.584 -0.107 0.000 1.154 144 A CA 1.326 53.306 52.037 -0.096 0.000 0.679 144 A CB -0.260 18.685 19.000 -0.092 0.000 0.795 144 A HN 0.362 nan 8.150 nan 0.000 0.458 145 A N -1.133 121.596 122.820 -0.151 0.000 2.267 145 A HA 0.540 4.798 4.320 -0.103 0.000 0.213 145 A C 0.885 178.394 177.584 -0.124 0.000 1.192 145 A CA -0.148 51.806 52.037 -0.138 0.000 0.851 145 A CB -0.086 18.812 19.000 -0.170 0.000 0.881 145 A HN 0.401 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.139 121.223 -0.140 0.000 2.949 146 L HA 0.000 4.278 4.340 -0.103 0.000 0.249 146 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 146 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502