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 3g4u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF 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 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.234 63.200 0.056 0.000 0.593 3 V N 6.280 126.149 119.914 -0.075 0.000 2.469 3 V HA -0.101 4.019 4.120 0.001 0.000 0.251 3 V C 1.467 177.418 176.094 -0.238 0.000 1.064 3 V CA 2.063 64.243 62.300 -0.201 0.000 1.066 3 V CB -0.697 30.936 31.823 -0.316 0.000 0.667 3 V HN 0.937 nan 8.190 nan 0.000 0.461 4 Y N 0.437 120.704 120.300 -0.055 0.000 2.263 4 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 4 Y C 2.520 178.391 175.900 -0.048 0.000 1.130 4 Y CA 1.798 59.868 58.100 -0.050 0.000 1.179 4 Y CB -0.369 38.067 38.460 -0.039 0.000 0.998 4 Y HN 0.333 nan 8.280 nan 0.000 0.532 5 D N -0.437 120.022 120.400 0.098 0.000 2.149 5 D HA -0.106 4.535 4.640 0.001 0.000 0.201 5 D C 2.240 178.537 176.300 -0.005 0.000 0.972 5 D CA 1.216 55.239 54.000 0.039 0.000 0.835 5 D CB -0.359 40.457 40.800 0.026 0.000 0.966 5 D HN 0.326 nan 8.370 nan 0.000 0.476 6 A N 1.263 124.063 122.820 -0.034 0.000 1.902 6 A HA -0.044 4.276 4.320 0.001 0.000 0.217 6 A C 2.328 179.863 177.584 -0.082 0.000 1.181 6 A CA 2.034 54.031 52.037 -0.065 0.000 0.623 6 A CB -0.631 18.313 19.000 -0.094 0.000 0.818 6 A HN 0.226 nan 8.150 nan 0.000 0.443 7 A N -0.238 122.524 122.820 -0.095 0.000 1.972 7 A HA 0.202 4.522 4.320 0.001 0.000 0.219 7 A C 2.346 179.894 177.584 -0.060 0.000 1.169 7 A CA 1.776 53.751 52.037 -0.102 0.000 0.635 7 A CB -0.805 18.124 19.000 -0.118 0.000 0.810 7 A HN 1.079 nan 8.150 nan 0.000 0.446 8 A N -1.242 121.562 122.820 -0.027 0.000 2.172 8 A HA -0.078 4.242 4.320 0.001 0.000 0.216 8 A C 1.896 179.461 177.584 -0.032 0.000 1.154 8 A CA 1.072 53.099 52.037 -0.017 0.000 0.701 8 A CB -0.293 18.708 19.000 0.003 0.000 0.789 8 A HN 0.507 nan 8.150 nan 0.000 0.465 9 Q N -0.516 119.257 119.800 -0.044 0.000 2.472 9 Q HA 0.097 4.437 4.340 0.001 0.000 0.208 9 Q C 0.039 176.002 176.000 -0.062 0.000 0.958 9 Q CA 0.404 56.178 55.803 -0.048 0.000 0.932 9 Q CB -0.094 28.613 28.738 -0.050 0.000 1.007 9 Q HN 0.630 nan 8.270 nan 0.000 0.508 10 L N 2.846 124.025 121.223 -0.074 0.000 2.387 10 L HA 0.098 4.438 4.340 0.001 0.000 0.267 10 L C 0.814 177.643 176.870 -0.069 0.000 1.197 10 L CA -0.400 54.386 54.840 -0.089 0.000 1.070 10 L CB -0.278 41.713 42.059 -0.112 0.000 1.349 10 L HN 0.031 nan 8.230 nan 0.000 0.422 11 T N -1.911 112.607 114.554 -0.060 0.000 2.698 11 T HA 0.309 4.659 4.350 0.001 0.000 0.295 11 T C 1.500 176.173 174.700 -0.046 0.000 1.007 11 T CA -0.039 62.033 62.100 -0.045 0.000 0.980 11 T CB 1.492 70.337 68.868 -0.039 0.000 1.036 11 T HN 0.401 nan 8.240 nan 0.000 0.526 12 A N 0.747 123.547 122.820 -0.033 0.000 1.908 12 A HA -0.135 4.185 4.320 0.001 0.000 0.218 12 A C 2.069 179.637 177.584 -0.028 0.000 1.181 12 A CA 1.913 53.935 52.037 -0.026 0.000 0.627 12 A CB -1.118 17.872 19.000 -0.016 0.000 0.818 12 A HN 0.917 nan 8.150 nan 0.000 0.445 13 D N -0.270 120.111 120.400 -0.031 0.000 2.117 13 D HA -0.092 4.548 4.640 0.001 0.000 0.198 13 D C 2.104 178.374 176.300 -0.051 0.000 0.982 13 D CA 1.487 55.467 54.000 -0.034 0.000 0.828 13 D CB -0.503 40.274 40.800 -0.038 0.000 0.967 13 D HN 0.264 nan 8.370 nan 0.000 0.464 14 V N 1.439 121.312 119.914 -0.068 0.000 2.307 14 V HA -0.223 3.897 4.120 0.001 0.000 0.245 14 V C 2.390 178.414 176.094 -0.117 0.000 1.045 14 V CA 1.512 63.752 62.300 -0.099 0.000 1.024 14 V CB -0.388 31.369 31.823 -0.109 0.000 0.651 14 V HN 0.148 nan 8.190 nan 0.000 0.449 15 K N 0.083 120.425 120.400 -0.098 0.000 2.097 15 K HA -0.241 4.079 4.320 0.001 0.000 0.206 15 K C 2.259 178.828 176.600 -0.052 0.000 1.049 15 K CA 1.547 57.775 56.287 -0.098 0.000 0.933 15 K CB -0.203 32.254 32.500 -0.071 0.000 0.717 15 K HN 0.215 nan 8.250 nan 0.000 0.442 16 K N 1.523 121.914 120.400 -0.015 0.000 2.057 16 K HA -0.144 4.176 4.320 0.001 0.000 0.207 16 K C 1.503 178.155 176.600 0.087 0.000 1.049 16 K CA 1.718 58.026 56.287 0.035 0.000 0.931 16 K CB -0.115 32.407 32.500 0.037 0.000 0.714 16 K HN 0.049 nan 8.250 nan 0.000 0.440 17 D N 0.148 120.589 120.400 0.068 0.000 2.144 17 D HA -0.121 4.519 4.640 0.001 0.000 0.200 17 D C 1.899 178.335 176.300 0.227 0.000 0.978 17 D CA 0.929 55.042 54.000 0.189 0.000 0.833 17 D CB -0.028 40.770 40.800 -0.003 0.000 0.961 17 D HN 0.208 nan 8.370 nan 0.000 0.470 18 L N 0.460 121.669 121.223 -0.023 0.000 2.017 18 L HA -0.141 4.200 4.340 0.001 0.000 0.208 18 L C 2.650 179.579 176.870 0.099 0.000 1.073 18 L CA 1.188 55.907 54.840 -0.201 0.000 0.745 18 L CB -0.249 41.505 42.059 -0.508 0.000 0.894 18 L HN -0.058 nan 8.230 nan 0.000 0.432 19 R N -0.132 120.423 120.500 0.092 0.000 2.073 19 R HA -0.146 4.194 4.340 0.001 0.000 0.234 19 R C 1.983 178.416 176.300 0.221 0.000 1.134 19 R CA 1.537 57.742 56.100 0.176 0.000 0.952 19 R CB -0.469 29.898 30.300 0.112 0.000 0.850 19 R HN 0.356 nan 8.270 nan 0.000 0.433 20 D N 0.496 121.019 120.400 0.204 0.000 2.104 20 D HA -0.150 4.490 4.640 0.001 0.000 0.194 20 D C 2.103 178.469 176.300 0.110 0.000 0.994 20 D CA 2.045 56.164 54.000 0.199 0.000 0.830 20 D CB -0.346 40.628 40.800 0.290 0.000 0.959 20 D HN 0.235 nan 8.370 nan 0.000 0.452 21 S N -0.256 115.470 115.700 0.042 0.000 2.383 21 S HA -0.154 4.316 4.470 0.001 0.000 0.227 21 S C 2.041 176.550 174.600 -0.152 0.000 1.026 21 S CA 0.489 58.426 58.200 -0.439 0.000 0.981 21 S CB -0.967 62.020 63.200 -0.356 0.000 0.818 21 S HN 0.518 nan 8.310 nan 0.000 0.472 22 W N 3.027 124.345 121.300 0.030 0.000 2.402 22 W HA -0.074 4.586 4.660 0.000 0.000 0.286 22 W C 2.146 178.648 176.519 -0.028 0.000 1.221 22 W CA 1.536 58.917 57.345 0.060 0.000 1.257 22 W CB -0.192 29.389 29.460 0.202 0.000 1.120 22 W HN 0.414 nan 8.180 nan 0.000 0.551 23 K N 0.500 120.881 120.400 -0.032 0.000 2.103 23 K HA -0.209 4.111 4.320 0.001 0.000 0.207 23 K C 1.654 178.120 176.600 -0.223 0.000 1.048 23 K CA 2.007 58.222 56.287 -0.120 0.000 0.930 23 K CB -0.318 32.187 32.500 0.008 0.000 0.716 23 K HN 0.071 nan 8.250 nan 0.000 0.444 24 V N 0.880 120.673 119.914 -0.202 0.000 2.300 24 V HA -0.186 3.934 4.120 0.001 0.000 0.241 24 V C 2.253 178.163 176.094 -0.308 0.000 1.034 24 V CA 1.267 63.459 62.300 -0.179 0.000 1.021 24 V CB -0.337 31.469 31.823 -0.028 0.000 0.662 24 V HN 0.196 nan 8.190 nan 0.000 0.458 25 I N 1.700 122.020 120.570 -0.416 0.000 2.315 25 I HA -0.107 4.063 4.170 0.001 0.000 0.248 25 I C 2.428 178.121 176.117 -0.706 0.000 1.117 25 I CA 1.765 62.783 61.300 -0.470 0.000 1.404 25 I CB -1.156 36.576 38.000 -0.447 0.000 1.071 25 I HN 0.318 nan 8.210 nan 0.000 0.419 26 G N -0.557 107.529 108.800 -1.191 0.000 2.679 26 G HA2 -0.159 3.801 3.960 0.001 0.000 0.212 26 G HA3 -0.159 3.801 3.960 0.001 0.000 0.212 26 G C 1.695 176.112 174.900 -0.805 0.000 1.137 26 G CA 0.878 44.988 45.100 -1.651 0.000 0.787 26 G HN 0.514 nan 8.290 nan 0.000 0.534 27 S N -0.651 114.729 115.700 -0.533 0.000 2.481 27 S HA -0.015 4.455 4.470 0.001 0.000 0.231 27 S C 0.771 175.224 174.600 -0.245 0.000 0.996 27 S CA 0.865 58.878 58.200 -0.311 0.000 0.942 27 S CB 0.234 63.303 63.200 -0.219 0.000 0.768 27 S HN 0.201 nan 8.310 nan 0.000 0.520 28 D N 0.636 120.871 120.400 -0.276 0.000 2.441 28 D HA 0.360 5.001 4.640 0.001 0.000 0.287 28 D C 0.612 176.779 176.300 -0.222 0.000 1.198 28 D CA -0.439 53.442 54.000 -0.199 0.000 0.894 28 D CB 0.627 41.333 40.800 -0.156 0.000 1.070 28 D HN 0.092 nan 8.370 nan 0.000 0.499 29 K N 0.974 121.236 120.400 -0.230 0.000 2.097 29 K HA -0.137 4.183 4.320 0.001 0.000 0.206 29 K C 1.730 178.250 176.600 -0.134 0.000 1.049 29 K CA 0.819 56.972 56.287 -0.224 0.000 0.933 29 K CB 0.358 32.690 32.500 -0.279 0.000 0.717 29 K HN 0.191 nan 8.250 nan 0.000 0.442 30 K N 0.564 120.911 120.400 -0.087 0.000 2.031 30 K HA -0.097 4.224 4.320 0.001 0.000 0.205 30 K C 2.181 178.744 176.600 -0.063 0.000 1.049 30 K CA 1.424 57.681 56.287 -0.050 0.000 0.939 30 K CB -0.176 32.310 32.500 -0.022 0.000 0.717 30 K HN 0.189 nan 8.250 nan 0.000 0.438 31 G N 0.953 109.706 108.800 -0.078 0.000 2.414 31 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 31 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 31 G C 1.303 176.145 174.900 -0.096 0.000 1.188 31 G CA 0.628 45.682 45.100 -0.077 0.000 0.783 31 G HN 0.283 nan 8.290 nan 0.000 0.537 32 N N 1.163 119.785 118.700 -0.130 0.000 2.331 32 N HA -0.053 4.687 4.740 0.001 0.000 0.180 32 N C 2.309 177.732 175.510 -0.145 0.000 1.019 32 N CA 1.075 54.035 53.050 -0.150 0.000 0.881 32 N CB -0.444 37.922 38.487 -0.202 0.000 0.972 32 N HN 0.323 nan 8.380 nan 0.000 0.435 33 G N 0.856 109.577 108.800 -0.132 0.000 2.404 33 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 33 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 33 G C 1.666 176.503 174.900 -0.105 0.000 1.174 33 G CA 0.541 45.570 45.100 -0.119 0.000 0.780 33 G HN 0.174 nan 8.290 nan 0.000 0.537 34 V N 1.494 121.361 119.914 -0.077 0.000 2.515 34 V HA -0.063 4.057 4.120 0.001 0.000 0.250 34 V C 3.272 179.315 176.094 -0.085 0.000 1.058 34 V CA 1.774 64.040 62.300 -0.058 0.000 1.064 34 V CB -0.647 31.159 31.823 -0.028 0.000 0.675 34 V HN 0.466 nan 8.190 nan 0.000 0.461 35 A N 0.040 122.804 122.820 -0.094 0.000 1.902 35 A HA -0.192 4.128 4.320 0.001 0.000 0.217 35 A C 2.162 179.666 177.584 -0.134 0.000 1.181 35 A CA 2.029 54.007 52.037 -0.099 0.000 0.623 35 A CB -0.554 18.389 19.000 -0.096 0.000 0.818 35 A HN 0.443 nan 8.150 nan 0.000 0.443 36 L N -0.843 120.285 121.223 -0.158 0.000 2.012 36 L HA -0.175 4.165 4.340 0.001 0.000 0.210 36 L C 2.411 179.120 176.870 -0.268 0.000 1.073 36 L CA 2.117 56.840 54.840 -0.194 0.000 0.748 36 L CB -0.484 41.459 42.059 -0.194 0.000 0.891 36 L HN 0.302 nan 8.230 nan 0.000 0.431 37 M N -0.692 118.725 119.600 -0.305 0.000 2.086 37 M HA -0.141 4.339 4.480 0.001 0.000 0.261 37 M C 2.354 178.226 176.300 -0.713 0.000 1.067 37 M CA 2.205 57.163 55.300 -0.570 0.000 1.116 37 M CB -1.908 30.453 32.600 -0.399 0.000 1.348 37 M HN 0.565 nan 8.290 nan 0.000 0.407 38 T N -2.421 111.959 114.554 -0.291 0.000 2.788 38 T HA -0.119 4.231 4.350 0.001 0.000 0.268 38 T C 1.782 176.414 174.700 -0.113 0.000 1.044 38 T CA 2.025 64.072 62.100 -0.088 0.000 1.139 38 T CB -1.010 67.854 68.868 -0.007 0.000 0.867 38 T HN 0.294 nan 8.240 nan 0.000 0.454 39 T N 2.252 116.711 114.554 -0.158 0.000 2.788 39 T HA 0.040 4.390 4.350 0.001 0.000 0.268 39 T C 1.790 176.408 174.700 -0.137 0.000 1.044 39 T CA 1.171 63.201 62.100 -0.116 0.000 1.139 39 T CB -0.519 68.280 68.868 -0.114 0.000 0.867 39 T HN 0.270 nan 8.240 nan 0.000 0.454 40 L N 0.725 121.784 121.223 -0.274 0.000 2.017 40 L HA -0.012 4.329 4.340 0.001 0.000 0.208 40 L C 1.866 178.663 176.870 -0.122 0.000 1.073 40 L CA 1.871 56.549 54.840 -0.270 0.000 0.745 40 L CB -0.884 40.889 42.059 -0.478 0.000 0.894 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 F N 0.083 120.000 119.950 -0.055 0.000 2.234 41 F HA -0.003 4.524 4.527 0.000 0.000 0.299 41 F C 2.538 178.328 175.800 -0.017 0.000 1.087 41 F CA 0.757 58.736 58.000 -0.035 0.000 1.340 41 F CB -1.696 37.261 39.000 -0.071 0.000 1.031 41 F HN 0.214 nan 8.300 nan 0.000 0.500 42 A N -0.010 122.893 122.820 0.139 0.000 1.897 42 A HA -0.118 4.202 4.320 0.001 0.000 0.215 42 A C 1.841 179.458 177.584 0.054 0.000 1.181 42 A CA 1.861 53.945 52.037 0.078 0.000 0.620 42 A CB -0.635 18.388 19.000 0.039 0.000 0.821 42 A HN 0.246 nan 8.150 nan 0.000 0.443 43 D N -0.494 119.927 120.400 0.035 0.000 2.305 43 D HA 0.031 4.671 4.640 0.001 0.000 0.206 43 D C -0.321 176.007 176.300 0.047 0.000 0.974 43 D CA 0.656 54.673 54.000 0.028 0.000 0.871 43 D CB -0.174 40.629 40.800 0.006 0.000 0.947 43 D HN 0.428 nan 8.370 nan 0.000 0.516 44 N N 0.565 119.309 118.700 0.073 0.000 2.791 44 N HA 0.142 4.882 4.740 0.001 0.000 0.265 44 N C 0.543 176.141 175.510 0.146 0.000 1.580 44 N CA -0.124 52.986 53.050 0.099 0.000 0.809 44 N CB 1.254 39.803 38.487 0.103 0.000 1.178 44 N HN -0.101 nan 8.380 nan 0.000 0.499 45 Q N 0.608 120.475 119.800 0.112 0.000 2.234 45 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 45 Q C 1.478 177.535 176.000 0.095 0.000 0.980 45 Q CA 1.038 56.904 55.803 0.104 0.000 0.869 45 Q CB 0.167 28.940 28.738 0.058 0.000 0.912 45 Q HN 0.621 nan 8.270 nan 0.000 0.436 46 E N 0.295 120.548 120.200 0.089 0.000 2.472 46 E HA -0.135 4.215 4.350 0.001 0.000 0.200 46 E C 1.375 178.029 176.600 0.089 0.000 1.046 46 E CA 1.543 57.980 56.400 0.061 0.000 0.871 46 E CB -0.151 29.583 29.700 0.057 0.000 0.806 46 E HN 0.356 nan 8.360 nan 0.000 0.533 47 T N -1.744 112.939 114.554 0.215 0.000 3.057 47 T HA 0.185 4.535 4.350 0.001 0.000 0.254 47 T C 2.087 177.060 174.700 0.456 0.000 1.094 47 T CA 0.003 62.344 62.100 0.403 0.000 1.088 47 T CB -0.429 68.743 68.868 0.506 0.000 0.934 47 T HN 0.112 nan 8.240 nan 0.000 0.497 48 I N 2.010 122.747 120.570 0.279 0.000 2.335 48 I HA -0.083 4.087 4.170 0.001 0.000 0.251 48 I C 2.933 179.100 176.117 0.084 0.000 1.129 48 I CA 1.375 62.749 61.300 0.124 0.000 1.402 48 I CB -0.840 37.109 38.000 -0.085 0.000 1.069 48 I HN 0.449 nan 8.210 nan 0.000 0.424 49 G N 0.289 109.067 108.800 -0.037 0.000 2.442 49 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 49 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 49 G C 1.390 176.220 174.900 -0.117 0.000 1.141 49 G CA 0.677 45.697 45.100 -0.133 0.000 0.763 49 G HN 0.312 nan 8.290 nan 0.000 0.554 50 Y N -0.302 119.983 120.300 -0.025 0.000 2.333 50 Y HA 0.078 4.628 4.550 0.001 0.000 0.290 50 Y C 1.439 177.128 175.900 -0.352 0.000 1.144 50 Y CA 0.254 58.227 58.100 -0.213 0.000 1.228 50 Y CB -0.327 37.922 38.460 -0.351 0.000 0.985 50 Y HN 0.193 nan 8.280 nan 0.000 0.542 51 F N 0.007 120.026 119.950 0.115 0.000 2.798 51 F HA 0.220 4.747 4.527 0.000 0.000 0.291 51 F C 1.727 177.489 175.800 -0.062 0.000 1.174 51 F CA -0.491 57.513 58.000 0.006 0.000 1.392 51 F CB -0.315 38.667 39.000 -0.031 0.000 0.966 51 F HN -0.116 nan 8.300 nan 0.000 0.509 52 K N 1.068 121.502 120.400 0.057 0.000 2.074 52 K HA -0.247 4.074 4.320 0.001 0.000 0.209 52 K C 2.412 179.024 176.600 0.019 0.000 1.048 52 K CA 1.519 57.815 56.287 0.015 0.000 0.926 52 K CB -0.034 32.463 32.500 -0.005 0.000 0.713 52 K HN 0.274 nan 8.250 nan 0.000 0.444 53 R N 0.647 121.166 120.500 0.031 0.000 2.127 53 R HA -0.092 4.248 4.340 0.001 0.000 0.238 53 R C 1.942 178.264 176.300 0.036 0.000 1.134 53 R CA 1.192 57.310 56.100 0.031 0.000 0.975 53 R CB -0.154 30.167 30.300 0.036 0.000 0.865 53 R HN 0.269 nan 8.270 nan 0.000 0.447 54 L N -0.032 121.221 121.223 0.049 0.000 2.551 54 L HA 0.102 4.442 4.340 0.001 0.000 0.228 54 L C 1.455 178.325 176.870 -0.000 0.000 1.153 54 L CA 0.487 55.346 54.840 0.032 0.000 0.851 54 L CB -0.561 41.514 42.059 0.028 0.000 0.959 54 L HN 0.563 nan 8.230 nan 0.000 0.451 55 G N 0.676 109.469 108.800 -0.012 0.000 2.509 55 G HA2 -0.335 3.625 3.960 0.001 0.000 0.256 55 G HA3 -0.335 3.625 3.960 0.001 0.000 0.256 55 G C -0.251 174.615 174.900 -0.058 0.000 1.152 55 G CA 0.091 45.176 45.100 -0.026 0.000 0.951 55 G HN 0.282 nan 8.290 nan 0.000 0.559 56 D N 1.621 121.991 120.400 -0.052 0.000 2.453 56 D HA 0.379 5.019 4.640 0.001 0.000 0.223 56 D C 1.990 178.240 176.300 -0.084 0.000 1.183 56 D CA 0.477 54.436 54.000 -0.069 0.000 0.933 56 D CB 0.620 41.395 40.800 -0.043 0.000 1.038 56 D HN 1.075 nan 8.370 nan 0.000 0.513 57 V N 1.922 121.738 119.914 -0.162 0.000 3.078 57 V HA -0.137 3.983 4.120 0.001 0.000 0.265 57 V C 1.827 177.878 176.094 -0.072 0.000 1.122 57 V CA 1.581 63.774 62.300 -0.178 0.000 1.141 57 V CB -0.952 30.523 31.823 -0.580 0.000 0.735 57 V HN 0.480 nan 8.190 nan 0.000 0.498 58 S N -0.368 115.289 115.700 -0.071 0.000 2.555 58 S HA -0.104 4.367 4.470 0.001 0.000 0.230 58 S C 1.772 176.370 174.600 -0.003 0.000 0.978 58 S CA 1.034 59.222 58.200 -0.021 0.000 0.934 58 S CB -0.522 62.661 63.200 -0.028 0.000 0.766 58 S HN 0.742 nan 8.310 nan 0.000 0.533 59 Q N 0.916 120.712 119.800 -0.008 0.000 2.435 59 Q HA 0.217 4.557 4.340 0.001 0.000 0.207 59 Q C 1.702 177.710 176.000 0.012 0.000 0.956 59 Q CA 0.232 56.036 55.803 0.000 0.000 0.917 59 Q CB -0.385 28.351 28.738 -0.003 0.000 0.997 59 Q HN 0.744 nan 8.270 nan 0.000 0.497 60 G N 1.687 110.503 108.800 0.026 0.000 2.651 60 G HA2 -0.464 3.496 3.960 0.001 0.000 0.315 60 G HA3 -0.464 3.496 3.960 0.001 0.000 0.315 60 G C 0.661 175.578 174.900 0.028 0.000 1.258 60 G CA 0.726 45.847 45.100 0.035 0.000 1.002 60 G HN 0.364 nan 8.290 nan 0.000 0.551 61 M N 1.522 121.132 119.600 0.016 0.000 2.267 61 M HA 0.186 4.667 4.480 0.001 0.000 0.263 61 M C 2.677 178.985 176.300 0.014 0.000 1.063 61 M CA 2.685 57.992 55.300 0.013 0.000 1.090 61 M CB -0.716 31.886 32.600 0.003 0.000 1.392 61 M HN 1.192 nan 8.290 nan 0.000 0.422 62 A N -0.373 122.454 122.820 0.012 0.000 2.119 62 A HA -0.044 4.277 4.320 0.001 0.000 0.217 62 A C 1.237 178.829 177.584 0.014 0.000 1.153 62 A CA 0.690 52.733 52.037 0.010 0.000 0.692 62 A CB -0.829 18.175 19.000 0.006 0.000 0.799 62 A HN 0.574 nan 8.150 nan 0.000 0.458 63 N N 0.883 119.594 118.700 0.018 0.000 2.402 63 N HA 0.034 4.774 4.740 0.001 0.000 0.252 63 N C -0.428 175.102 175.510 0.033 0.000 1.118 63 N CA -0.115 52.948 53.050 0.021 0.000 0.945 63 N CB 0.571 39.070 38.487 0.020 0.000 1.147 63 N HN 0.145 nan 8.380 nan 0.000 0.495 64 D N 3.453 123.871 120.400 0.030 0.000 2.123 64 D HA -0.175 4.465 4.640 0.001 0.000 0.196 64 D C 1.264 177.597 176.300 0.054 0.000 0.992 64 D CA 1.522 55.544 54.000 0.037 0.000 0.833 64 D CB 0.369 41.187 40.800 0.030 0.000 0.954 64 D HN 0.599 nan 8.370 nan 0.000 0.455 65 K N -0.083 120.350 120.400 0.055 0.000 2.057 65 K HA -0.118 4.203 4.320 0.001 0.000 0.207 65 K C 2.063 178.731 176.600 0.114 0.000 1.049 65 K CA 0.398 56.731 56.287 0.077 0.000 0.931 65 K CB -0.193 32.343 32.500 0.060 0.000 0.714 65 K HN 0.039 nan 8.250 nan 0.000 0.440 66 L N 1.478 122.758 121.223 0.094 0.000 2.046 66 L HA -0.135 4.205 4.340 0.001 0.000 0.208 66 L C 2.295 179.252 176.870 0.146 0.000 1.077 66 L CA 1.624 56.540 54.840 0.127 0.000 0.747 66 L CB -0.386 41.728 42.059 0.092 0.000 0.896 66 L HN 0.018 nan 8.230 nan 0.000 0.432 67 R N -0.784 119.772 120.500 0.095 0.000 2.081 67 R HA -0.109 4.231 4.340 0.001 0.000 0.235 67 R C 2.190 178.541 176.300 0.084 0.000 1.131 67 R CA 1.355 57.498 56.100 0.072 0.000 0.960 67 R CB -0.758 29.571 30.300 0.048 0.000 0.856 67 R HN 0.550 nan 8.270 nan 0.000 0.436 68 G N -0.623 108.236 108.800 0.098 0.000 2.418 68 G HA2 -0.352 3.609 3.960 0.001 0.000 0.217 68 G HA3 -0.352 3.609 3.960 0.001 0.000 0.217 68 G C 1.229 176.201 174.900 0.120 0.000 1.158 68 G CA 1.332 46.491 45.100 0.098 0.000 0.771 68 G HN 0.519 nan 8.290 nan 0.000 0.545 69 H N 0.986 120.101 119.070 0.075 0.000 2.319 69 H HA -0.039 4.517 4.556 0.001 0.000 0.299 69 H C 2.761 178.132 175.328 0.072 0.000 1.092 69 H CA 2.141 58.245 56.048 0.092 0.000 1.302 69 H CB -0.197 29.637 29.762 0.120 0.000 1.373 69 H HN 0.277 nan 8.280 nan 0.000 0.497 70 S N 0.077 115.780 115.700 0.004 0.000 2.359 70 S HA -0.144 4.326 4.470 0.001 0.000 0.224 70 S C 2.315 176.866 174.600 -0.081 0.000 1.035 70 S CA 1.462 59.618 58.200 -0.075 0.000 1.018 70 S CB -0.313 62.889 63.200 0.005 0.000 0.876 70 S HN 0.405 nan 8.310 nan 0.000 0.448 71 I N 1.413 121.981 120.570 -0.003 0.000 2.127 71 I HA -0.219 3.952 4.170 0.001 0.000 0.241 71 I C 2.548 178.745 176.117 0.133 0.000 1.075 71 I CA 1.331 62.667 61.300 0.059 0.000 1.334 71 I CB -0.995 37.080 38.000 0.125 0.000 1.040 71 I HN 0.277 nan 8.210 nan 0.000 0.405 72 T N 1.446 116.059 114.554 0.099 0.000 2.759 72 T HA -0.219 4.131 4.350 0.001 0.000 0.269 72 T C 1.949 176.654 174.700 0.008 0.000 1.042 72 T CA 1.428 63.596 62.100 0.115 0.000 1.140 72 T CB -0.431 68.464 68.868 0.044 0.000 0.864 72 T HN 0.344 nan 8.240 nan 0.000 0.455 73 L N 0.354 121.482 121.223 -0.158 0.000 2.042 73 L HA -0.111 4.230 4.340 0.001 0.000 0.210 73 L C 2.289 179.051 176.870 -0.179 0.000 1.076 73 L CA 1.414 56.118 54.840 -0.227 0.000 0.749 73 L CB -0.343 41.539 42.059 -0.294 0.000 0.893 73 L HN 0.183 nan 8.230 nan 0.000 0.432 74 M N -1.270 118.262 119.600 -0.113 0.000 2.279 74 M HA -0.209 4.272 4.480 0.001 0.000 0.264 74 M C 2.109 178.342 176.300 -0.112 0.000 1.062 74 M CA 1.597 56.858 55.300 -0.065 0.000 1.099 74 M CB -1.170 31.367 32.600 -0.105 0.000 1.394 74 M HN 0.314 nan 8.290 nan 0.000 0.426 75 Y N 0.117 120.399 120.300 -0.031 0.000 2.457 75 Y HA 0.039 4.590 4.550 0.001 0.000 0.292 75 Y C 2.476 178.265 175.900 -0.185 0.000 1.125 75 Y CA 1.008 59.090 58.100 -0.031 0.000 1.254 75 Y CB -0.678 37.781 38.460 -0.002 0.000 1.012 75 Y HN 0.247 nan 8.280 nan 0.000 0.555 76 A N -0.172 122.485 122.820 -0.271 0.000 1.897 76 A HA -0.090 4.230 4.320 0.001 0.000 0.215 76 A C 2.139 179.116 177.584 -1.012 0.000 1.181 76 A CA 1.175 52.746 52.037 -0.776 0.000 0.620 76 A CB -0.859 17.390 19.000 -1.250 0.000 0.821 76 A HN 0.435 nan 8.150 nan 0.000 0.443 77 L N -0.898 119.916 121.223 -0.682 0.000 2.093 77 L HA -0.202 4.138 4.340 0.001 0.000 0.208 77 L C 2.820 179.268 176.870 -0.703 0.000 1.085 77 L CA 1.602 56.082 54.840 -0.599 0.000 0.755 77 L CB -0.473 41.316 42.059 -0.449 0.000 0.904 77 L HN 0.489 nan 8.230 nan 0.000 0.435 78 Q N 0.791 120.266 119.800 -0.543 0.000 2.084 78 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 78 Q C 1.987 177.878 176.000 -0.181 0.000 0.978 78 Q CA 1.857 57.474 55.803 -0.310 0.000 0.844 78 Q CB -0.297 28.503 28.738 0.104 0.000 0.898 78 Q HN 0.328 nan 8.270 nan 0.000 0.426 79 N N -0.545 118.063 118.700 -0.153 0.000 2.043 79 N HA -0.159 4.581 4.740 0.001 0.000 0.193 79 N C 1.410 176.951 175.510 0.051 0.000 1.037 79 N CA 1.616 54.648 53.050 -0.029 0.000 0.851 79 N CB -0.385 38.101 38.487 -0.002 0.000 1.027 79 N HN 0.252 nan 8.380 nan 0.000 0.422 80 F N 1.549 121.456 119.950 -0.072 0.000 2.065 80 F HA -0.142 4.385 4.527 0.000 0.000 0.298 80 F C 2.435 178.134 175.800 -0.167 0.000 1.112 80 F CA 0.427 58.364 58.000 -0.105 0.000 1.212 80 F CB -1.053 37.868 39.000 -0.131 0.000 0.975 80 F HN 0.041 nan 8.300 nan 0.000 0.476 81 I N 0.328 120.850 120.570 -0.080 0.000 2.151 81 I HA -0.283 3.888 4.170 0.001 0.000 0.243 81 I C 1.954 178.034 176.117 -0.062 0.000 1.080 81 I CA 1.640 62.836 61.300 -0.173 0.000 1.339 81 I CB -1.321 36.441 38.000 -0.397 0.000 1.039 81 I HN 0.123 nan 8.210 nan 0.000 0.409 82 D N 0.389 120.775 120.400 -0.023 0.000 2.310 82 D HA -0.138 4.502 4.640 0.001 0.000 0.212 82 D C 1.976 178.295 176.300 0.031 0.000 0.965 82 D CA 0.738 54.752 54.000 0.023 0.000 0.879 82 D CB -0.043 40.786 40.800 0.049 0.000 0.921 82 D HN 0.403 nan 8.370 nan 0.000 0.510 83 Q N -0.196 119.628 119.800 0.040 0.000 2.360 83 Q HA 0.162 4.502 4.340 0.001 0.000 0.202 83 Q C 2.288 178.292 176.000 0.005 0.000 0.915 83 Q CA -0.124 55.703 55.803 0.039 0.000 0.943 83 Q CB 0.180 28.963 28.738 0.075 0.000 1.064 83 Q HN 0.370 nan 8.270 nan 0.000 0.511 84 L N 0.810 122.023 121.223 -0.017 0.000 2.189 84 L HA -0.223 4.117 4.340 0.001 0.000 0.214 84 L C 1.419 178.272 176.870 -0.028 0.000 1.097 84 L CA 1.161 55.975 54.840 -0.043 0.000 0.764 84 L CB -0.290 41.730 42.059 -0.065 0.000 0.900 84 L HN 0.127 nan 8.230 nan 0.000 0.436 85 D N -0.532 119.862 120.400 -0.010 0.000 2.269 85 D HA -0.079 4.561 4.640 0.001 0.000 0.208 85 D C 0.843 177.143 176.300 -0.000 0.000 0.963 85 D CA 0.840 54.838 54.000 -0.004 0.000 0.864 85 D CB -0.040 40.763 40.800 0.006 0.000 0.936 85 D HN 0.179 nan 8.370 nan 0.000 0.505 86 N N 0.398 119.100 118.700 0.003 0.000 2.569 86 N HA 0.095 4.836 4.740 0.001 0.000 0.254 86 N C -2.060 173.454 175.510 0.006 0.000 1.004 86 N CA -1.708 51.348 53.050 0.009 0.000 0.904 86 N CB 2.319 40.816 38.487 0.016 0.000 1.165 86 N HN -0.186 nan 8.380 nan 0.000 0.513 87 P HA -0.081 nan 4.420 nan 0.000 0.220 87 P C 0.418 177.733 177.300 0.025 0.000 1.148 87 P CA 0.976 64.078 63.100 0.003 0.000 0.803 87 P CB 0.736 32.450 31.700 0.024 0.000 0.782 88 D N 0.118 120.552 120.400 0.058 0.000 2.149 88 D HA -0.111 4.529 4.640 0.001 0.000 0.201 88 D C 1.477 177.801 176.300 0.041 0.000 0.972 88 D CA 1.040 55.092 54.000 0.087 0.000 0.835 88 D CB -0.276 40.572 40.800 0.081 0.000 0.966 88 D HN 0.153 nan 8.370 nan 0.000 0.476 89 D N 0.353 120.769 120.400 0.027 0.000 2.194 89 D HA -0.074 4.566 4.640 0.001 0.000 0.204 89 D C 2.172 178.485 176.300 0.021 0.000 0.964 89 D CA 0.090 54.105 54.000 0.025 0.000 0.846 89 D CB -0.141 40.677 40.800 0.030 0.000 0.962 89 D HN 0.121 nan 8.370 nan 0.000 0.490 90 L N 0.780 122.003 121.223 -0.001 0.000 2.017 90 L HA -0.133 4.207 4.340 0.001 0.000 0.208 90 L C 2.168 178.991 176.870 -0.077 0.000 1.073 90 L CA 1.367 56.193 54.840 -0.024 0.000 0.745 90 L CB -0.537 41.477 42.059 -0.074 0.000 0.894 90 L HN -0.149 nan 8.230 nan 0.000 0.432 91 V N -0.078 119.760 119.914 -0.127 0.000 2.332 91 V HA -0.371 3.750 4.120 0.001 0.000 0.248 91 V C 2.907 178.922 176.094 -0.131 0.000 1.055 91 V CA 1.808 63.975 62.300 -0.221 0.000 1.038 91 V CB -1.095 30.489 31.823 -0.397 0.000 0.651 91 V HN 0.872 nan 8.190 nan 0.000 0.450 92 C N 0.601 119.868 119.300 -0.055 0.000 2.435 92 C HA -0.038 4.422 4.460 0.001 0.000 0.279 92 C C 2.620 177.603 174.990 -0.011 0.000 1.321 92 C CA 0.734 59.736 59.018 -0.027 0.000 1.752 92 C CB -1.546 26.192 27.740 -0.003 0.000 1.959 92 C HN 0.496 nan 8.230 nan 0.000 0.500 93 V N 0.142 120.082 119.914 0.043 0.000 2.591 93 V HA -0.002 4.119 4.120 0.001 0.000 0.249 93 V C 2.440 178.687 176.094 0.254 0.000 1.053 93 V CA 1.832 64.205 62.300 0.120 0.000 1.068 93 V CB -1.367 30.613 31.823 0.262 0.000 0.689 93 V HN 0.409 nan 8.190 nan 0.000 0.462 94 V N 1.160 121.173 119.914 0.164 0.000 2.295 94 V HA -0.236 3.884 4.120 0.001 0.000 0.246 94 V C 2.811 178.941 176.094 0.060 0.000 1.049 94 V CA 2.585 64.932 62.300 0.078 0.000 1.024 94 V CB -0.785 30.895 31.823 -0.239 0.000 0.648 94 V HN 0.622 nan 8.190 nan 0.000 0.447 95 E N -0.256 119.929 120.200 -0.025 0.000 2.204 95 E HA -0.224 4.127 4.350 0.001 0.000 0.195 95 E C 2.261 178.853 176.600 -0.013 0.000 0.990 95 E CA 0.770 57.147 56.400 -0.038 0.000 0.821 95 E CB -0.148 29.515 29.700 -0.062 0.000 0.750 95 E HN 0.373 nan 8.360 nan 0.000 0.477 96 K N 0.897 121.272 120.400 -0.042 0.000 2.025 96 K HA -0.128 4.193 4.320 0.001 0.000 0.207 96 K C 1.739 178.270 176.600 -0.116 0.000 1.049 96 K CA 1.224 57.426 56.287 -0.141 0.000 0.933 96 K CB -0.179 32.144 32.500 -0.295 0.000 0.714 96 K HN 0.077 nan 8.250 nan 0.000 0.438 97 F N 1.041 121.076 119.950 0.141 0.000 2.325 97 F HA 0.045 4.572 4.527 0.001 0.000 0.299 97 F C 2.398 178.348 175.800 0.249 0.000 1.090 97 F CA 0.773 58.903 58.000 0.217 0.000 1.392 97 F CB -0.657 38.532 39.000 0.314 0.000 1.053 97 F HN 0.095 nan 8.300 nan 0.000 0.521 98 A N -0.101 122.872 122.820 0.254 0.000 1.902 98 A HA -0.127 4.193 4.320 0.001 0.000 0.217 98 A C 2.395 180.058 177.584 0.132 0.000 1.181 98 A CA 1.837 53.936 52.037 0.103 0.000 0.623 98 A CB -1.189 17.791 19.000 -0.033 0.000 0.818 98 A HN 0.156 nan 8.150 nan 0.000 0.443 99 V N 0.791 120.759 119.914 0.090 0.000 2.332 99 V HA -0.321 3.799 4.120 0.001 0.000 0.248 99 V C 2.181 178.316 176.094 0.068 0.000 1.055 99 V CA 2.406 64.737 62.300 0.053 0.000 1.038 99 V CB -1.208 30.623 31.823 0.013 0.000 0.651 99 V HN 0.647 nan 8.190 nan 0.000 0.450 100 N N -0.624 118.139 118.700 0.105 0.000 2.205 100 N HA -0.173 4.567 4.740 0.001 0.000 0.186 100 N C 1.660 177.117 175.510 -0.087 0.000 1.015 100 N CA 1.512 54.579 53.050 0.027 0.000 0.862 100 N CB -0.229 38.303 38.487 0.074 0.000 0.986 100 N HN 0.664 nan 8.380 nan 0.000 0.429 101 H N -0.716 118.403 119.070 0.081 0.000 2.486 101 H HA 0.257 4.813 4.556 0.000 0.000 0.287 101 H C 1.719 177.044 175.328 -0.006 0.000 1.010 101 H CA 0.353 56.429 56.048 0.046 0.000 1.324 101 H CB 0.159 29.978 29.762 0.096 0.000 1.446 101 H HN 0.124 nan 8.280 nan 0.000 0.537 102 I N 0.721 121.352 120.570 0.102 0.000 2.264 102 I HA -0.266 3.904 4.170 0.001 0.000 0.248 102 I C 2.292 178.422 176.117 0.022 0.000 1.111 102 I CA 1.832 63.158 61.300 0.043 0.000 1.382 102 I CB -0.356 37.660 38.000 0.025 0.000 1.060 102 I HN 0.435 nan 8.210 nan 0.000 0.418 103 T N -1.765 112.798 114.554 0.014 0.000 2.951 103 T HA -0.105 4.246 4.350 0.001 0.000 0.268 103 T C 1.819 176.516 174.700 -0.005 0.000 1.073 103 T CA 0.686 62.788 62.100 0.003 0.000 1.134 103 T CB -0.196 68.670 68.868 -0.003 0.000 0.884 103 T HN 0.076 nan 8.240 nan 0.000 0.479 104 R N 0.969 121.453 120.500 -0.027 0.000 2.320 104 R HA 0.292 4.632 4.340 0.001 0.000 0.211 104 R C 0.382 176.660 176.300 -0.037 0.000 0.931 104 R CA -0.165 55.905 56.100 -0.050 0.000 1.071 104 R CB -0.349 29.871 30.300 -0.134 0.000 1.025 104 R HN 0.240 nan 8.270 nan 0.000 0.495 105 K N 0.325 120.722 120.400 -0.006 0.000 3.125 105 K HA -0.159 4.161 4.320 0.001 0.000 0.268 105 K C -0.729 175.847 176.600 -0.041 0.000 1.078 105 K CA 0.566 56.863 56.287 0.018 0.000 0.775 105 K CB -1.377 31.176 32.500 0.088 0.000 1.253 105 K HN 0.122 nan 8.250 nan 0.000 0.486 106 I N 1.510 122.039 120.570 -0.069 0.000 2.315 106 I HA 0.098 4.268 4.170 0.001 0.000 0.291 106 I C 1.417 177.541 176.117 0.012 0.000 1.006 106 I CA -0.324 60.922 61.300 -0.090 0.000 1.265 106 I CB 1.243 39.242 38.000 -0.002 0.000 1.387 106 I HN 0.180 nan 8.210 nan 0.000 0.475 107 S N 4.831 120.548 115.700 0.028 0.000 2.669 107 S HA 0.534 5.004 4.470 0.001 0.000 0.270 107 S C 1.271 175.908 174.600 0.062 0.000 1.225 107 S CA -0.072 58.153 58.200 0.041 0.000 0.991 107 S CB 1.665 64.896 63.200 0.053 0.000 0.987 107 S HN 0.678 nan 8.310 nan 0.000 0.552 108 A N 1.343 124.182 122.820 0.032 0.000 1.940 108 A HA 0.119 4.439 4.320 0.001 0.000 0.219 108 A C 2.371 180.016 177.584 0.103 0.000 1.176 108 A CA 1.895 53.953 52.037 0.036 0.000 0.631 108 A CB -1.706 17.292 19.000 -0.003 0.000 0.814 108 A HN 1.334 nan 8.150 nan 0.000 0.446 109 A N -0.368 122.501 122.820 0.082 0.000 1.877 109 A HA -0.162 4.158 4.320 0.001 0.000 0.216 109 A C 1.963 179.611 177.584 0.106 0.000 1.186 109 A CA 1.561 53.650 52.037 0.086 0.000 0.620 109 A CB -0.479 18.562 19.000 0.068 0.000 0.822 109 A HN 0.598 nan 8.150 nan 0.000 0.443 110 E N -1.589 118.681 120.200 0.116 0.000 2.208 110 E HA -0.123 4.227 4.350 0.001 0.000 0.193 110 E C 1.698 178.370 176.600 0.120 0.000 0.988 110 E CA 0.816 57.288 56.400 0.120 0.000 0.828 110 E CB -0.203 29.569 29.700 0.120 0.000 0.763 110 E HN 0.706 nan 8.360 nan 0.000 0.478 111 F N 1.232 121.177 119.950 -0.008 0.000 2.234 111 F HA -0.037 4.490 4.527 0.000 0.000 0.299 111 F C 2.164 177.960 175.800 -0.007 0.000 1.087 111 F CA 1.487 59.469 58.000 -0.029 0.000 1.340 111 F CB -0.190 38.763 39.000 -0.078 0.000 1.031 111 F HN -0.060 nan 8.300 nan 0.000 0.500 112 G N -0.063 108.840 108.800 0.171 0.000 2.559 112 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 112 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 112 G C 1.567 176.475 174.900 0.014 0.000 1.126 112 G CA 0.302 45.459 45.100 0.096 0.000 0.778 112 G HN 0.328 nan 8.290 nan 0.000 0.543 113 K N -0.446 119.953 120.400 -0.001 0.000 2.515 113 K HA 0.052 4.372 4.320 0.001 0.000 0.196 113 K C 1.844 178.409 176.600 -0.059 0.000 1.038 113 K CA 0.112 56.395 56.287 -0.005 0.000 0.967 113 K CB 0.014 32.533 32.500 0.032 0.000 0.780 113 K HN 0.327 nan 8.250 nan 0.000 0.483 114 I N 1.558 122.047 120.570 -0.135 0.000 2.928 114 I HA -0.146 4.024 4.170 0.001 0.000 0.266 114 I C 1.118 177.170 176.117 -0.109 0.000 1.234 114 I CA 1.043 62.236 61.300 -0.178 0.000 1.483 114 I CB -0.197 37.600 38.000 -0.338 0.000 1.097 114 I HN 0.139 nan 8.210 nan 0.000 0.455 115 N N 0.054 118.722 118.700 -0.053 0.000 2.166 115 N HA -0.150 4.590 4.740 0.001 0.000 0.186 115 N C 1.941 177.444 175.510 -0.011 0.000 1.019 115 N CA 1.065 54.112 53.050 -0.005 0.000 0.856 115 N CB -0.384 38.122 38.487 0.031 0.000 0.993 115 N HN 0.500 nan 8.380 nan 0.000 0.426 116 G N 1.790 110.579 108.800 -0.018 0.000 2.480 116 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 116 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 116 G C -0.807 174.070 174.900 -0.038 0.000 1.200 116 G CA 0.651 45.741 45.100 -0.016 0.000 0.782 116 G HN 0.272 nan 8.290 nan 0.000 0.554 117 P HA -0.053 nan 4.420 nan 0.000 0.215 117 P C 1.949 179.185 177.300 -0.106 0.000 1.153 117 P CA 0.764 63.807 63.100 -0.096 0.000 0.853 117 P CB -0.061 31.557 31.700 -0.138 0.000 0.788 118 I N -0.581 119.922 120.570 -0.112 0.000 2.208 118 I HA -0.279 3.891 4.170 0.001 0.000 0.245 118 I C 2.441 178.500 176.117 -0.096 0.000 1.097 118 I CA 1.565 62.778 61.300 -0.145 0.000 1.363 118 I CB -0.425 37.495 38.000 -0.134 0.000 1.051 118 I HN -0.049 nan 8.210 nan 0.000 0.413 119 K N 1.304 121.685 120.400 -0.032 0.000 2.057 119 K HA -0.191 4.129 4.320 0.001 0.000 0.207 119 K C 2.107 178.708 176.600 0.002 0.000 1.049 119 K CA 1.407 57.701 56.287 0.013 0.000 0.931 119 K CB 0.083 32.603 32.500 0.034 0.000 0.714 119 K HN 0.203 nan 8.250 nan 0.000 0.440 120 K N -0.025 120.362 120.400 -0.022 0.000 2.057 120 K HA -0.081 4.239 4.320 0.001 0.000 0.206 120 K C 1.981 178.559 176.600 -0.036 0.000 1.050 120 K CA 1.267 57.540 56.287 -0.023 0.000 0.935 120 K CB 0.013 32.493 32.500 -0.033 0.000 0.715 120 K HN -0.016 nan 8.250 nan 0.000 0.439 121 V N 1.928 121.799 119.914 -0.072 0.000 2.427 121 V HA -0.207 3.914 4.120 0.001 0.000 0.248 121 V C 2.185 178.234 176.094 -0.074 0.000 1.051 121 V CA 1.467 63.711 62.300 -0.093 0.000 1.048 121 V CB -0.357 31.378 31.823 -0.148 0.000 0.666 121 V HN 0.268 nan 8.190 nan 0.000 0.456 122 L N -0.056 121.126 121.223 -0.067 0.000 2.056 122 L HA -0.115 4.226 4.340 0.001 0.000 0.207 122 L C 2.740 179.678 176.870 0.113 0.000 1.078 122 L CA 1.465 56.304 54.840 -0.001 0.000 0.749 122 L CB -0.772 41.299 42.059 0.021 0.000 0.901 122 L HN 0.354 nan 8.230 nan 0.000 0.433 123 A N 0.255 123.119 122.820 0.073 0.000 1.908 123 A HA -0.229 4.091 4.320 0.001 0.000 0.218 123 A C 2.456 180.065 177.584 0.043 0.000 1.181 123 A CA 2.022 54.101 52.037 0.069 0.000 0.627 123 A CB -0.732 18.294 19.000 0.043 0.000 0.818 123 A HN 0.531 nan 8.150 nan 0.000 0.445 124 S N -0.928 114.784 115.700 0.021 0.000 2.507 124 S HA -0.031 4.439 4.470 0.001 0.000 0.235 124 S C 1.182 175.790 174.600 0.013 0.000 0.988 124 S CA 1.092 59.295 58.200 0.004 0.000 0.944 124 S CB -0.044 63.147 63.200 -0.016 0.000 0.762 124 S HN 0.449 nan 8.310 nan 0.000 0.526 125 K N 0.988 121.424 120.400 0.061 0.000 2.373 125 K HA 0.285 4.605 4.320 0.001 0.000 0.202 125 K C 0.185 176.819 176.600 0.056 0.000 1.025 125 K CA 0.007 56.357 56.287 0.104 0.000 1.115 125 K CB -0.404 32.215 32.500 0.199 0.000 0.858 125 K HN 0.355 nan 8.250 nan 0.000 0.525 126 N N 0.151 118.850 118.700 -0.001 0.000 2.862 126 N HA -0.169 4.571 4.740 0.001 0.000 0.248 126 N C -1.539 173.797 175.510 -0.290 0.000 1.116 126 N CA 0.297 53.265 53.050 -0.137 0.000 0.727 126 N CB -1.739 36.621 38.487 -0.211 0.000 1.083 126 N HN 0.080 nan 8.380 nan 0.000 0.555 127 F N 0.076 120.001 119.950 -0.042 0.000 2.426 127 F HA 0.644 5.171 4.527 0.001 0.000 0.348 127 F C 1.530 177.419 175.800 0.148 0.000 1.124 127 F CA 0.046 58.038 58.000 -0.014 0.000 1.008 127 F CB 1.509 40.383 39.000 -0.210 0.000 1.139 127 F HN 0.038 nan 8.300 nan 0.000 0.452 128 G N 1.679 110.713 108.800 0.390 0.000 2.510 128 G HA2 0.124 4.084 3.960 0.001 0.000 0.280 128 G HA3 0.124 4.084 3.960 0.001 0.000 0.280 128 G C 0.314 175.371 174.900 0.262 0.000 1.386 128 G CA -0.450 44.806 45.100 0.260 0.000 1.047 128 G HN 0.567 nan 8.290 nan 0.000 0.527 129 D N -0.730 119.761 120.400 0.151 0.000 2.191 129 D HA -0.173 4.467 4.640 0.001 0.000 0.195 129 D C 2.114 178.472 176.300 0.098 0.000 1.003 129 D CA 1.387 55.454 54.000 0.112 0.000 0.867 129 D CB 0.071 40.911 40.800 0.067 0.000 0.926 129 D HN 0.507 nan 8.370 nan 0.000 0.450 130 K N -0.338 120.094 120.400 0.053 0.000 2.020 130 K HA -0.223 4.098 4.320 0.001 0.000 0.212 130 K C 1.867 178.408 176.600 -0.099 0.000 1.050 130 K CA 1.311 57.546 56.287 -0.086 0.000 0.929 130 K CB -0.270 32.090 32.500 -0.234 0.000 0.714 130 K HN 0.231 nan 8.250 nan 0.000 0.443 131 Y N 0.164 120.580 120.300 0.193 0.000 2.314 131 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 131 Y C 2.372 178.456 175.900 0.307 0.000 1.129 131 Y CA 0.960 59.218 58.100 0.264 0.000 1.201 131 Y CB -0.359 38.305 38.460 0.341 0.000 0.999 131 Y HN 0.222 nan 8.280 nan 0.000 0.541 132 A N 0.461 123.489 122.820 0.347 0.000 1.930 132 A HA -0.212 4.109 4.320 0.001 0.000 0.217 132 A C 1.922 179.637 177.584 0.219 0.000 1.175 132 A CA 1.900 54.095 52.037 0.264 0.000 0.627 132 A CB -0.890 18.211 19.000 0.168 0.000 0.815 132 A HN 0.602 nan 8.150 nan 0.000 0.443 133 N N 0.109 118.894 118.700 0.142 0.000 2.244 133 N HA -0.039 4.702 4.740 0.001 0.000 0.183 133 N C 1.938 177.485 175.510 0.062 0.000 1.016 133 N CA 0.792 53.891 53.050 0.082 0.000 0.866 133 N CB -0.209 38.299 38.487 0.036 0.000 0.980 133 N HN 0.506 nan 8.380 nan 0.000 0.430 134 A N 0.743 123.598 122.820 0.059 0.000 1.877 134 A HA -0.128 4.192 4.320 0.001 0.000 0.216 134 A C 1.621 179.147 177.584 -0.097 0.000 1.186 134 A CA 1.018 53.026 52.037 -0.049 0.000 0.620 134 A CB -0.946 18.004 19.000 -0.084 0.000 0.822 134 A HN 0.409 nan 8.150 nan 0.000 0.443 135 W N -0.319 121.004 121.300 0.037 0.000 2.425 135 W HA 0.079 4.739 4.660 0.000 0.000 0.277 135 W C 2.659 179.188 176.519 0.017 0.000 1.231 135 W CA 1.106 58.468 57.345 0.028 0.000 1.248 135 W CB -0.083 29.401 29.460 0.040 0.000 1.117 135 W HN 0.394 nan 8.180 nan 0.000 0.568 136 A N 0.328 123.268 122.820 0.199 0.000 1.972 136 A HA -0.197 4.123 4.320 0.001 0.000 0.219 136 A C 1.932 179.553 177.584 0.062 0.000 1.169 136 A CA 1.530 53.641 52.037 0.124 0.000 0.635 136 A CB -0.500 18.555 19.000 0.090 0.000 0.810 136 A HN 0.263 nan 8.150 nan 0.000 0.446 137 K N -1.064 119.343 120.400 0.012 0.000 2.148 137 K HA -0.053 4.267 4.320 0.001 0.000 0.204 137 K C 1.854 178.408 176.600 -0.077 0.000 1.050 137 K CA 1.147 57.410 56.287 -0.041 0.000 0.942 137 K CB -0.256 32.202 32.500 -0.070 0.000 0.724 137 K HN 0.414 nan 8.250 nan 0.000 0.446 138 L N 0.873 122.037 121.223 -0.099 0.000 2.072 138 L HA -0.097 4.243 4.340 0.001 0.000 0.205 138 L C 1.952 178.783 176.870 -0.065 0.000 1.079 138 L CA 1.359 56.110 54.840 -0.149 0.000 0.752 138 L CB -0.287 41.634 42.059 -0.230 0.000 0.906 138 L HN -0.158 nan 8.230 nan 0.000 0.436 139 V N 0.285 120.244 119.914 0.076 0.000 2.490 139 V HA -0.283 3.838 4.120 0.001 0.000 0.250 139 V C 2.801 178.947 176.094 0.087 0.000 1.061 139 V CA 1.499 63.906 62.300 0.178 0.000 1.064 139 V CB -1.335 30.626 31.823 0.229 0.000 0.670 139 V HN 0.598 nan 8.190 nan 0.000 0.461 140 A N -0.233 122.600 122.820 0.021 0.000 1.972 140 A HA -0.142 4.178 4.320 0.001 0.000 0.219 140 A C 2.361 179.891 177.584 -0.090 0.000 1.169 140 A CA 1.896 53.922 52.037 -0.019 0.000 0.635 140 A CB -0.541 18.447 19.000 -0.021 0.000 0.810 140 A HN 0.371 nan 8.150 nan 0.000 0.446 141 V N -0.446 119.386 119.914 -0.137 0.000 2.343 141 V HA -0.218 3.902 4.120 0.001 0.000 0.247 141 V C 2.533 178.477 176.094 -0.250 0.000 1.051 141 V CA 1.957 64.135 62.300 -0.203 0.000 1.036 141 V CB -0.777 30.887 31.823 -0.264 0.000 0.654 141 V HN 0.381 nan 8.190 nan 0.000 0.451 142 V N -0.466 119.278 119.914 -0.284 0.000 2.358 142 V HA -0.292 3.829 4.120 0.001 0.000 0.246 142 V C 2.461 178.292 176.094 -0.439 0.000 1.047 142 V CA 1.887 63.947 62.300 -0.400 0.000 1.035 142 V CB -0.753 30.759 31.823 -0.519 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 Q N 0.050 119.653 119.800 -0.328 0.000 2.135 143 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 143 Q C 2.333 178.232 176.000 -0.167 0.000 0.981 143 Q CA 1.796 57.462 55.803 -0.229 0.000 0.856 143 Q CB -0.433 28.270 28.738 -0.059 0.000 0.902 143 Q HN 0.675 nan 8.270 nan 0.000 0.425 144 A N 0.471 123.203 122.820 -0.147 0.000 2.125 144 A HA 0.012 4.332 4.320 0.001 0.000 0.219 144 A C 1.902 179.413 177.584 -0.122 0.000 1.156 144 A CA 1.339 53.308 52.037 -0.113 0.000 0.671 144 A CB -0.232 18.704 19.000 -0.107 0.000 0.794 144 A HN 0.351 nan 8.150 nan 0.000 0.459 145 A N -1.134 121.588 122.820 -0.164 0.000 2.387 145 A HA 0.584 4.904 4.320 0.001 0.000 0.234 145 A C 0.701 178.209 177.584 -0.127 0.000 1.253 145 A CA -0.266 51.686 52.037 -0.142 0.000 0.894 145 A CB -0.061 18.842 19.000 -0.162 0.000 0.963 145 A HN 0.384 nan 8.150 nan 0.000 0.508 146 L N 0.000 121.138 121.223 -0.142 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 146 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502