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 1a2k_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.427 176.600 -0.288 0.000 0.988 4 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 4 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 5 P HA 0.131 nan 4.420 nan 0.000 0.271 5 P C 0.767 177.653 177.300 -0.690 0.000 1.244 5 P CA -0.621 61.992 63.100 -0.813 0.000 0.793 5 P CB 0.585 31.251 31.700 -1.724 0.000 0.984 6 I N -0.262 119.968 120.570 -0.567 0.000 2.226 6 I HA -0.171 3.999 4.170 0.000 0.000 0.245 6 I C 1.941 177.927 176.117 -0.218 0.000 1.100 6 I CA 1.291 62.439 61.300 -0.253 0.000 1.374 6 I CB -0.815 37.159 38.000 -0.044 0.000 1.057 6 I HN 0.587 nan 8.210 nan 0.000 0.413 7 W N 0.443 121.669 121.300 -0.122 0.000 2.363 7 W HA -0.134 4.526 4.660 0.000 0.000 0.296 7 W C 2.050 178.456 176.519 -0.189 0.000 1.212 7 W CA 1.322 58.553 57.345 -0.191 0.000 1.260 7 W CB -1.304 28.094 29.460 -0.104 0.000 1.131 7 W HN 0.094 nan 8.180 nan 0.000 0.530 8 E N 0.490 120.536 120.200 -0.257 0.000 2.106 8 E HA -0.245 4.106 4.350 0.000 0.000 0.192 8 E C 2.215 178.715 176.600 -0.167 0.000 0.984 8 E CA 1.695 58.038 56.400 -0.095 0.000 0.806 8 E CB -0.191 29.437 29.700 -0.121 0.000 0.750 8 E HN 0.556 nan 8.360 nan 0.000 0.458 9 Q N -0.096 119.577 119.800 -0.210 0.000 2.079 9 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 9 Q C 2.220 178.102 176.000 -0.197 0.000 0.974 9 Q CA 1.122 56.825 55.803 -0.167 0.000 0.840 9 Q CB 0.026 28.676 28.738 -0.147 0.000 0.898 9 Q HN 0.325 nan 8.270 nan 0.000 0.430 10 I N 0.224 120.622 120.570 -0.287 0.000 2.286 10 I HA -0.139 4.032 4.170 0.000 0.000 0.245 10 I C 2.348 178.232 176.117 -0.388 0.000 1.104 10 I CA 1.045 62.108 61.300 -0.396 0.000 1.397 10 I CB -0.588 36.962 38.000 -0.750 0.000 1.072 10 I HN 0.237 nan 8.210 nan 0.000 0.417 11 G N 0.250 108.742 108.800 -0.513 0.000 2.480 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 11 G C 1.761 176.390 174.900 -0.451 0.000 1.200 11 G CA 1.147 45.807 45.100 -0.733 0.000 0.782 11 G HN 0.366 nan 8.290 nan 0.000 0.554 12 S N 0.983 116.475 115.700 -0.346 0.000 2.370 12 S HA -0.148 4.322 4.470 0.000 0.000 0.226 12 S C 2.771 177.382 174.600 0.017 0.000 1.033 12 S CA 1.598 59.802 58.200 0.006 0.000 1.011 12 S CB -0.345 62.880 63.200 0.042 0.000 0.852 12 S HN 0.434 nan 8.310 nan 0.000 0.457 13 S N 1.411 117.093 115.700 -0.028 0.000 2.356 13 S HA -0.100 4.371 4.470 0.000 0.000 0.223 13 S C 1.528 176.144 174.600 0.028 0.000 1.032 13 S CA 1.230 59.430 58.200 0.001 0.000 1.005 13 S CB -0.610 62.577 63.200 -0.023 0.000 0.867 13 S HN 0.515 nan 8.310 nan 0.000 0.449 14 F N 2.785 122.669 119.950 -0.111 0.000 2.043 14 F HA -0.207 4.320 4.527 0.000 0.000 0.297 14 F C 1.960 177.701 175.800 -0.099 0.000 1.121 14 F CA 1.338 59.267 58.000 -0.120 0.000 1.199 14 F CB -0.437 38.425 39.000 -0.229 0.000 0.968 14 F HN 0.056 nan 8.300 nan 0.000 0.478 15 I N 0.639 121.194 120.570 -0.025 0.000 2.118 15 I HA -0.368 3.802 4.170 0.000 0.000 0.241 15 I C 2.503 178.664 176.117 0.073 0.000 1.070 15 I CA 1.883 63.209 61.300 0.044 0.000 1.327 15 I CB -1.752 36.440 38.000 0.319 0.000 1.034 15 I HN 0.395 nan 8.210 nan 0.000 0.405 16 Q N -0.092 119.764 119.800 0.094 0.000 2.045 16 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 16 Q C 2.533 178.548 176.000 0.026 0.000 0.991 16 Q CA 2.005 57.867 55.803 0.098 0.000 0.851 16 Q CB -0.364 28.424 28.738 0.084 0.000 0.911 16 Q HN 0.570 nan 8.270 nan 0.000 0.418 17 H N -0.910 118.078 119.070 -0.136 0.000 2.353 17 H HA -0.197 4.360 4.556 0.000 0.000 0.300 17 H C 1.969 177.117 175.328 -0.299 0.000 1.090 17 H CA 1.864 57.795 56.048 -0.196 0.000 1.327 17 H CB -0.233 29.406 29.762 -0.204 0.000 1.383 17 H HN 0.451 nan 8.280 nan 0.000 0.508 18 Y N 0.750 120.617 120.300 -0.722 0.000 2.097 18 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 18 Y C 2.082 177.636 175.900 -0.577 0.000 1.152 18 Y CA 2.129 59.733 58.100 -0.826 0.000 1.136 18 Y CB -0.763 36.950 38.460 -1.246 0.000 0.975 18 Y HN 0.141 nan 8.280 nan 0.000 0.498 19 Y N -0.018 120.202 120.300 -0.132 0.000 2.352 19 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 19 Y C 2.917 178.742 175.900 -0.125 0.000 1.136 19 Y CA 1.696 59.712 58.100 -0.141 0.000 1.227 19 Y CB -1.316 37.138 38.460 -0.009 0.000 0.991 19 Y HN 0.354 nan 8.280 nan 0.000 0.545 20 Q N 0.374 120.150 119.800 -0.039 0.000 2.020 20 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 20 Q C 2.258 178.168 176.000 -0.149 0.000 0.982 20 Q CA 1.914 57.678 55.803 -0.065 0.000 0.838 20 Q CB -1.218 27.478 28.738 -0.071 0.000 0.899 20 Q HN 0.444 nan 8.270 nan 0.000 0.423 21 L N -0.685 120.342 121.223 -0.327 0.000 1.989 21 L HA -0.044 4.296 4.340 0.000 0.000 0.211 21 L C 2.400 179.104 176.870 -0.278 0.000 1.071 21 L CA 2.158 56.788 54.840 -0.349 0.000 0.749 21 L CB -0.966 40.773 42.059 -0.533 0.000 0.890 21 L HN 0.581 nan 8.230 nan 0.000 0.431 22 F N 0.637 120.297 119.950 -0.485 0.000 2.091 22 F HA -0.293 4.234 4.527 0.000 0.000 0.299 22 F C 2.225 177.956 175.800 -0.116 0.000 1.103 22 F CA 2.124 59.905 58.000 -0.364 0.000 1.228 22 F CB -0.306 38.351 39.000 -0.571 0.000 0.984 22 F HN 0.255 nan 8.300 nan 0.000 0.477 23 D N -0.816 119.698 120.400 0.189 0.000 2.317 23 D HA -0.090 4.551 4.640 0.000 0.000 0.211 23 D C 1.649 177.976 176.300 0.045 0.000 0.966 23 D CA 0.691 54.792 54.000 0.169 0.000 0.876 23 D CB -0.279 40.631 40.800 0.183 0.000 0.927 23 D HN 0.399 nan 8.370 nan 0.000 0.519 24 N N -0.101 118.586 118.700 -0.022 0.000 2.482 24 N HA -0.037 4.703 4.740 0.000 0.000 0.179 24 N C -0.284 175.184 175.510 -0.070 0.000 1.039 24 N CA 0.457 53.484 53.050 -0.037 0.000 0.884 24 N CB 1.124 39.585 38.487 -0.043 0.000 1.113 24 N HN 0.006 nan 8.380 nan 0.000 0.440 25 D N 0.099 120.426 120.400 -0.122 0.000 2.362 25 D HA 0.062 4.702 4.640 0.000 0.000 0.232 25 D C 0.325 176.491 176.300 -0.224 0.000 1.329 25 D CA -0.206 53.707 54.000 -0.145 0.000 0.944 25 D CB 0.665 41.401 40.800 -0.107 0.000 1.471 25 D HN 0.107 nan 8.370 nan 0.000 0.533 26 R N 0.972 121.279 120.500 -0.322 0.000 2.323 26 R HA -0.001 4.340 4.340 0.000 0.000 0.198 26 R C 0.922 177.016 176.300 -0.342 0.000 0.988 26 R CA 0.960 56.772 56.100 -0.479 0.000 1.041 26 R CB -0.469 29.281 30.300 -0.917 0.000 0.926 26 R HN 0.224 nan 8.270 nan 0.000 0.476 27 T N -2.838 111.575 114.554 -0.235 0.000 3.113 27 T HA 0.024 4.374 4.350 0.000 0.000 0.256 27 T C 1.276 175.908 174.700 -0.112 0.000 1.131 27 T CA 0.334 62.336 62.100 -0.163 0.000 1.074 27 T CB 0.183 68.970 68.868 -0.136 0.000 0.944 27 T HN 0.351 nan 8.240 nan 0.000 0.516 28 Q N -0.235 119.495 119.800 -0.117 0.000 2.189 28 Q HA 0.363 4.704 4.340 0.000 0.000 0.221 28 Q C 0.505 176.466 176.000 -0.065 0.000 0.848 28 Q CA -0.326 55.431 55.803 -0.077 0.000 1.007 28 Q CB 0.375 29.067 28.738 -0.078 0.000 1.116 28 Q HN 0.260 nan 8.270 nan 0.000 0.481 29 L N -1.006 120.182 121.223 -0.057 0.000 2.607 29 L HA 0.233 4.573 4.340 0.000 0.000 0.228 29 L C 1.765 178.728 176.870 0.155 0.000 1.123 29 L CA 0.667 55.511 54.840 0.005 0.000 0.890 29 L CB -0.194 41.874 42.059 0.014 0.000 1.103 29 L HN 0.248 nan 8.230 nan 0.000 0.468 30 G N -0.569 108.311 108.800 0.134 0.000 2.422 30 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 30 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 30 G C 1.660 176.658 174.900 0.164 0.000 1.146 30 G CA 0.745 45.954 45.100 0.182 0.000 0.769 30 G HN 0.448 nan 8.290 nan 0.000 0.547 31 A N 1.254 124.133 122.820 0.098 0.000 1.978 31 A HA -0.068 4.252 4.320 0.000 0.000 0.220 31 A C 2.382 180.010 177.584 0.074 0.000 1.170 31 A CA 1.589 53.673 52.037 0.079 0.000 0.636 31 A CB -0.432 18.608 19.000 0.067 0.000 0.810 31 A HN 0.859 nan 8.150 nan 0.000 0.448 32 I N -4.401 116.191 120.570 0.037 0.000 2.761 32 I HA 0.073 4.243 4.170 0.000 0.000 0.261 32 I C 0.324 176.375 176.117 -0.111 0.000 1.198 32 I CA 0.301 61.586 61.300 -0.025 0.000 1.482 32 I CB -0.121 37.841 38.000 -0.063 0.000 1.100 32 I HN 0.178 nan 8.210 nan 0.000 0.445 33 Y N 1.854 122.258 120.300 0.174 0.000 2.457 33 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 33 Y C 0.568 176.530 175.900 0.103 0.000 1.119 33 Y CA -1.317 56.873 58.100 0.150 0.000 1.143 33 Y CB 1.053 39.603 38.460 0.150 0.000 1.230 33 Y HN 0.005 nan 8.280 nan 0.000 0.469 34 I N -2.111 118.617 120.570 0.264 0.000 3.861 34 I HA 0.519 4.690 4.170 0.000 0.000 0.262 34 I C 0.173 176.372 176.117 0.137 0.000 1.269 34 I CA -0.772 60.623 61.300 0.157 0.000 1.140 34 I CB 1.049 39.113 38.000 0.107 0.000 1.424 34 I HN 0.325 nan 8.210 nan 0.000 0.527 35 D N 0.229 120.684 120.400 0.092 0.000 2.333 35 D HA 0.163 4.803 4.640 0.000 0.000 0.208 35 D C 1.710 178.050 176.300 0.067 0.000 0.984 35 D CA 0.942 54.986 54.000 0.072 0.000 0.873 35 D CB 0.587 41.418 40.800 0.052 0.000 0.935 35 D HN 0.631 nan 8.370 nan 0.000 0.521 36 A N 0.172 123.036 122.820 0.073 0.000 2.218 36 A HA 0.100 4.421 4.320 0.000 0.000 0.209 36 A C 1.131 178.768 177.584 0.089 0.000 1.168 36 A CA -0.037 52.041 52.037 0.069 0.000 0.804 36 A CB 0.059 19.095 19.000 0.059 0.000 0.834 36 A HN -0.020 nan 8.150 nan 0.000 0.482 37 S N 0.339 116.112 115.700 0.123 0.000 2.546 37 S HA 0.198 4.668 4.470 0.000 0.000 0.290 37 S C 0.077 174.741 174.600 0.107 0.000 1.290 37 S CA -0.011 58.283 58.200 0.156 0.000 1.069 37 S CB -0.091 63.263 63.200 0.256 0.000 0.846 37 S HN 0.482 nan 8.310 nan 0.000 0.495 38 C N 4.641 124.009 119.300 0.114 0.000 2.329 38 C HA 0.697 5.157 4.460 0.000 0.000 0.329 38 C C 0.034 175.098 174.990 0.122 0.000 1.275 38 C CA -0.978 58.101 59.018 0.102 0.000 1.726 38 C CB -0.211 27.581 27.740 0.087 0.000 2.291 38 C HN 0.796 nan 8.230 nan 0.000 0.514 39 L N 3.243 124.549 121.223 0.139 0.000 2.341 39 L HA 0.672 5.012 4.340 0.000 0.000 0.278 39 L C -0.175 176.858 176.870 0.271 0.000 1.005 39 L CA 0.334 55.290 54.840 0.194 0.000 0.818 39 L CB 1.727 43.877 42.059 0.152 0.000 1.259 39 L HN 0.768 nan 8.230 nan 0.000 0.418 40 T N 5.022 119.730 114.554 0.257 0.000 2.893 40 T HA 0.221 4.571 4.350 0.000 0.000 0.324 40 T C -1.078 173.836 174.700 0.358 0.000 1.082 40 T CA -0.030 62.229 62.100 0.266 0.000 0.983 40 T CB 0.310 69.263 68.868 0.143 0.000 1.005 40 T HN 0.601 nan 8.240 nan 0.000 0.475 41 W N 4.292 125.754 121.300 0.271 0.000 2.282 41 W HA 0.231 4.891 4.660 0.000 0.000 0.322 41 W C -0.325 176.374 176.519 0.300 0.000 1.011 41 W CA -0.441 57.096 57.345 0.320 0.000 1.392 41 W CB 0.172 29.786 29.460 0.256 0.000 1.215 41 W HN 0.650 nan 8.180 nan 0.000 0.394 42 E N 3.231 123.426 120.200 -0.007 0.000 2.230 42 E HA -0.214 4.136 4.350 0.000 0.000 0.206 42 E C 1.090 177.749 176.600 0.099 0.000 1.309 42 E CA 1.647 58.038 56.400 -0.015 0.000 0.697 42 E CB -1.200 28.506 29.700 0.010 0.000 1.146 42 E HN 0.998 nan 8.360 nan 0.000 0.363 43 G N 0.311 109.164 108.800 0.088 0.000 2.353 43 G HA2 -0.395 3.565 3.960 0.000 0.000 0.258 43 G HA3 -0.395 3.565 3.960 0.000 0.000 0.258 43 G C 0.317 175.293 174.900 0.127 0.000 1.013 43 G CA 0.781 45.936 45.100 0.091 0.000 0.622 43 G HN 0.421 nan 8.290 nan 0.000 0.535 44 Q N 0.862 120.788 119.800 0.210 0.000 2.288 44 Q HA 0.494 4.834 4.340 0.000 0.000 0.258 44 Q C 0.012 176.115 176.000 0.171 0.000 0.957 44 Q CA 0.003 55.917 55.803 0.184 0.000 0.919 44 Q CB 0.840 29.783 28.738 0.342 0.000 1.185 44 Q HN 0.557 nan 8.270 nan 0.000 0.408 45 Q N 2.045 121.822 119.800 -0.037 0.000 2.256 45 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 45 Q C -1.277 174.543 176.000 -0.300 0.000 0.916 45 Q CA -0.026 55.752 55.803 -0.041 0.000 0.932 45 Q CB 0.896 29.617 28.738 -0.028 0.000 1.207 45 Q HN 0.426 nan 8.270 nan 0.000 0.426 46 F N 1.136 121.112 119.950 0.044 0.000 2.540 46 F HA 0.359 4.886 4.527 0.000 0.000 0.317 46 F C -0.040 175.758 175.800 -0.003 0.000 1.104 46 F CA -0.659 57.347 58.000 0.011 0.000 0.913 46 F CB 1.980 40.975 39.000 -0.008 0.000 1.170 46 F HN 0.279 nan 8.300 nan 0.000 0.450 47 Q N 1.927 121.806 119.800 0.133 0.000 2.310 47 Q HA 0.592 4.932 4.340 0.000 0.000 0.270 47 Q C -0.298 175.744 176.000 0.070 0.000 1.025 47 Q CA -0.671 55.180 55.803 0.080 0.000 0.772 47 Q CB 2.217 30.980 28.738 0.043 0.000 1.253 47 Q HN 0.990 nan 8.270 nan 0.000 0.450 48 G N 2.366 111.200 108.800 0.057 0.000 2.705 48 G HA2 -0.260 3.700 3.960 0.000 0.000 0.686 48 G HA3 -0.260 3.700 3.960 0.000 0.000 0.686 48 G C 0.236 175.155 174.900 0.032 0.000 1.285 48 G CA 0.039 45.171 45.100 0.054 0.000 0.800 48 G HN 0.747 nan 8.290 nan 0.000 0.611 49 K N 0.796 121.235 120.400 0.065 0.000 2.023 49 K HA -0.222 4.098 4.320 0.000 0.000 0.227 49 K C 3.026 179.642 176.600 0.027 0.000 1.054 49 K CA 3.700 60.035 56.287 0.081 0.000 0.977 49 K CB -0.456 32.110 32.500 0.111 0.000 0.733 49 K HN 1.408 nan 8.250 nan 0.000 0.451 50 A N 0.102 122.938 122.820 0.026 0.000 1.933 50 A HA -0.064 4.256 4.320 0.000 0.000 0.218 50 A C 2.286 179.865 177.584 -0.008 0.000 1.175 50 A CA 2.005 54.046 52.037 0.006 0.000 0.628 50 A CB -0.854 18.153 19.000 0.012 0.000 0.814 50 A HN 0.564 nan 8.150 nan 0.000 0.444 51 A N 0.099 122.933 122.820 0.023 0.000 1.898 51 A HA -0.052 4.268 4.320 0.000 0.000 0.216 51 A C 2.096 179.659 177.584 -0.035 0.000 1.181 51 A CA 1.435 53.516 52.037 0.073 0.000 0.620 51 A CB -0.607 18.504 19.000 0.186 0.000 0.819 51 A HN 0.500 nan 8.150 nan 0.000 0.442 52 I N -0.196 120.310 120.570 -0.106 0.000 2.208 52 I HA -0.227 3.943 4.170 0.000 0.000 0.245 52 I C 2.284 178.221 176.117 -0.301 0.000 1.097 52 I CA 1.299 62.429 61.300 -0.285 0.000 1.363 52 I CB -0.448 37.298 38.000 -0.422 0.000 1.051 52 I HN 0.153 nan 8.210 nan 0.000 0.413 53 V N 0.591 120.399 119.914 -0.178 0.000 2.358 53 V HA -0.263 3.858 4.120 0.000 0.000 0.246 53 V C 2.473 178.440 176.094 -0.211 0.000 1.047 53 V CA 1.897 64.105 62.300 -0.154 0.000 1.035 53 V CB -0.725 31.056 31.823 -0.070 0.000 0.658 53 V HN 0.473 nan 8.190 nan 0.000 0.452 54 E N 0.694 120.783 120.200 -0.186 0.000 2.049 54 E HA -0.350 4.000 4.350 0.000 0.000 0.198 54 E C 2.250 178.671 176.600 -0.300 0.000 1.007 54 E CA 2.040 58.328 56.400 -0.186 0.000 0.809 54 E CB -0.082 29.558 29.700 -0.100 0.000 0.749 54 E HN 0.445 nan 8.360 nan 0.000 0.450 55 K N 0.892 121.004 120.400 -0.480 0.000 2.009 55 K HA -0.146 4.174 4.320 0.000 0.000 0.210 55 K C 2.198 178.407 176.600 -0.652 0.000 1.049 55 K CA 1.667 57.531 56.287 -0.705 0.000 0.929 55 K CB -0.696 30.910 32.500 -1.491 0.000 0.714 55 K HN 0.227 nan 8.250 nan 0.000 0.440 56 L N 0.450 121.290 121.223 -0.637 0.000 2.079 56 L HA -0.175 4.165 4.340 0.000 0.000 0.210 56 L C 2.249 178.807 176.870 -0.519 0.000 1.081 56 L CA 1.614 56.090 54.840 -0.606 0.000 0.752 56 L CB -0.599 41.186 42.059 -0.456 0.000 0.896 56 L HN 0.139 nan 8.230 nan 0.000 0.433 57 S N -0.360 115.100 115.700 -0.400 0.000 2.428 57 S HA -0.120 4.350 4.470 0.000 0.000 0.230 57 S C 2.184 176.589 174.600 -0.325 0.000 1.014 57 S CA 1.232 59.232 58.200 -0.334 0.000 0.957 57 S CB -0.144 62.912 63.200 -0.239 0.000 0.784 57 S HN 0.623 nan 8.310 nan 0.000 0.499 58 S N 1.626 117.131 115.700 -0.324 0.000 2.453 58 S HA 0.097 4.567 4.470 0.000 0.000 0.231 58 S C 0.650 175.044 174.600 -0.343 0.000 1.005 58 S CA -0.075 57.958 58.200 -0.279 0.000 0.949 58 S CB -0.823 62.243 63.200 -0.223 0.000 0.774 58 S HN 0.391 nan 8.310 nan 0.000 0.510 59 L N 3.319 124.251 121.223 -0.484 0.000 2.667 59 L HA 0.114 4.454 4.340 0.000 0.000 0.278 59 L C -2.033 174.403 176.870 -0.724 0.000 1.217 59 L CA -0.902 53.567 54.840 -0.618 0.000 0.935 59 L CB -0.271 41.272 42.059 -0.859 0.000 1.193 59 L HN 0.229 nan 8.230 nan 0.000 0.493 60 P HA 0.194 nan 4.420 nan 0.000 0.232 60 P C -1.149 176.073 177.300 -0.130 0.000 1.814 60 P CA -0.102 62.849 63.100 -0.249 0.000 1.085 60 P CB -0.406 31.234 31.700 -0.100 0.000 1.901 61 F N -1.113 118.839 119.950 0.004 0.000 2.619 61 F HA 0.488 5.015 4.527 0.000 0.000 0.308 61 F C 0.936 176.730 175.800 -0.009 0.000 1.097 61 F CA -1.108 56.899 58.000 0.012 0.000 0.953 61 F CB 0.933 39.956 39.000 0.038 0.000 1.287 61 F HN -0.161 nan 8.300 nan 0.000 0.446 62 Q N 1.052 121.003 119.800 0.252 0.000 2.373 62 Q HA 0.130 4.470 4.340 0.000 0.000 0.210 62 Q C -0.296 175.792 176.000 0.148 0.000 0.913 62 Q CA 0.508 56.395 55.803 0.139 0.000 0.911 62 Q CB 0.645 29.426 28.738 0.072 0.000 1.040 62 Q HN 0.791 nan 8.270 nan 0.000 0.521 63 K N -0.067 120.424 120.400 0.152 0.000 2.508 63 K HA 0.699 5.019 4.320 0.000 0.000 0.260 63 K C -1.584 174.978 176.600 -0.064 0.000 0.949 63 K CA -0.754 55.570 56.287 0.063 0.000 0.834 63 K CB 2.600 35.114 32.500 0.023 0.000 1.365 63 K HN 0.012 nan 8.250 nan 0.000 0.437 64 I N 0.410 120.919 120.570 -0.102 0.000 2.841 64 I HA 0.273 4.443 4.170 0.000 0.000 0.298 64 I C -2.132 173.932 176.117 -0.087 0.000 1.304 64 I CA -0.335 60.813 61.300 -0.252 0.000 1.019 64 I CB 2.575 40.267 38.000 -0.514 0.000 1.282 64 I HN 0.894 nan 8.210 nan 0.000 0.432 65 Q N 4.216 123.915 119.800 -0.168 0.000 2.289 65 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 65 Q C -1.916 173.969 176.000 -0.192 0.000 1.038 65 Q CA -0.710 55.054 55.803 -0.065 0.000 0.812 65 Q CB 1.783 30.489 28.738 -0.054 0.000 1.300 65 Q HN 0.720 nan 8.270 nan 0.000 0.427 66 H N 0.098 119.139 119.070 -0.048 0.000 2.573 66 H HA 0.629 5.185 4.556 0.000 0.000 0.351 66 H C -0.785 174.522 175.328 -0.035 0.000 1.163 66 H CA -0.352 55.642 56.048 -0.090 0.000 1.205 66 H CB 2.098 31.691 29.762 -0.282 0.000 1.605 66 H HN 0.544 nan 8.280 nan 0.000 0.525 67 S N 2.460 118.232 115.700 0.120 0.000 2.536 67 S HA 0.517 4.987 4.470 0.000 0.000 0.287 67 S C -0.969 173.675 174.600 0.075 0.000 1.101 67 S CA -0.954 57.291 58.200 0.075 0.000 0.950 67 S CB 0.985 64.213 63.200 0.046 0.000 1.056 67 S HN 0.409 nan 8.310 nan 0.000 0.481 68 I N 3.346 123.937 120.570 0.035 0.000 2.428 68 I HA 0.294 4.464 4.170 0.000 0.000 0.289 68 I C 1.203 177.313 176.117 -0.012 0.000 1.019 68 I CA -0.284 61.020 61.300 0.007 0.000 1.351 68 I CB 0.843 38.864 38.000 0.036 0.000 1.412 68 I HN 0.842 nan 8.210 nan 0.000 0.513 69 T N 4.012 118.533 114.554 -0.055 0.000 3.004 69 T HA 0.329 4.679 4.350 0.000 0.000 0.243 69 T C 0.557 175.234 174.700 -0.039 0.000 1.020 69 T CA 0.489 62.560 62.100 -0.048 0.000 1.145 69 T CB 0.446 69.269 68.868 -0.076 0.000 0.876 69 T HN 0.753 nan 8.240 nan 0.000 0.449 70 A N 1.575 124.362 122.820 -0.055 0.000 2.574 70 A HA 0.685 5.005 4.320 0.000 0.000 0.297 70 A C -1.716 175.842 177.584 -0.043 0.000 1.062 70 A CA -0.957 51.055 52.037 -0.043 0.000 0.686 70 A CB 1.280 20.251 19.000 -0.049 0.000 1.285 70 A HN 0.324 nan 8.150 nan 0.000 0.403 71 Q N 1.594 121.363 119.800 -0.051 0.000 2.294 71 Q HA 0.565 4.906 4.340 0.000 0.000 0.264 71 Q C -1.812 174.003 176.000 -0.309 0.000 0.992 71 Q CA -0.698 55.039 55.803 -0.109 0.000 0.747 71 Q CB 2.082 30.835 28.738 0.025 0.000 1.262 71 Q HN 0.517 nan 8.270 nan 0.000 0.452 72 D N 3.004 123.214 120.400 -0.317 0.000 2.256 72 D HA 0.305 4.945 4.640 0.000 0.000 0.240 72 D C -0.653 175.427 176.300 -0.368 0.000 1.062 72 D CA -0.349 53.480 54.000 -0.285 0.000 0.832 72 D CB 1.155 41.892 40.800 -0.104 0.000 1.135 72 D HN 0.512 nan 8.370 nan 0.000 0.484 73 H N 1.652 120.799 119.070 0.127 0.000 2.489 73 H HA 0.419 4.975 4.556 0.000 0.000 0.343 73 H C -0.198 175.226 175.328 0.160 0.000 1.086 73 H CA -0.330 55.812 56.048 0.156 0.000 1.198 73 H CB 1.843 31.736 29.762 0.218 0.000 1.490 73 H HN 0.305 nan 8.280 nan 0.000 0.504 74 Q N 2.481 122.339 119.800 0.097 0.000 2.421 74 Q HA 0.371 4.711 4.340 0.000 0.000 0.280 74 Q C -2.738 173.032 176.000 -0.385 0.000 1.085 74 Q CA -2.053 53.614 55.803 -0.227 0.000 0.807 74 Q CB 3.517 32.149 28.738 -0.176 0.000 1.405 74 Q HN 0.387 nan 8.270 nan 0.000 0.419 75 P HA 0.083 nan 4.420 nan 0.000 0.290 75 P C -0.760 176.359 177.300 -0.302 0.000 1.276 75 P CA -0.261 62.514 63.100 -0.542 0.000 0.808 75 P CB 1.158 32.321 31.700 -0.895 0.000 0.966 76 T N -0.083 114.382 114.554 -0.148 0.000 2.912 76 T HA 0.432 4.782 4.350 0.000 0.000 0.280 76 T C -1.670 172.986 174.700 -0.074 0.000 0.989 76 T CA -1.955 60.088 62.100 -0.095 0.000 0.995 76 T CB 0.173 69.017 68.868 -0.040 0.000 1.077 76 T HN 0.136 nan 8.240 nan 0.000 0.531 77 P HA 0.076 nan 4.420 nan 0.000 0.223 77 P C 0.475 177.767 177.300 -0.014 0.000 1.151 77 P CA 0.772 63.851 63.100 -0.036 0.000 0.787 77 P CB 0.038 31.720 31.700 -0.031 0.000 0.788 78 D N -0.808 119.591 120.400 -0.003 0.000 2.336 78 D HA 0.089 4.729 4.640 0.000 0.000 0.228 78 D C -0.008 176.311 176.300 0.030 0.000 1.120 78 D CA 0.058 54.064 54.000 0.011 0.000 0.839 78 D CB -0.162 40.645 40.800 0.012 0.000 0.932 78 D HN -0.092 nan 8.370 nan 0.000 0.509 79 S N -0.292 115.432 115.700 0.040 0.000 3.748 79 S HA -0.163 4.307 4.470 0.000 0.000 0.329 79 S C 0.282 174.981 174.600 0.166 0.000 1.104 79 S CA 0.068 58.323 58.200 0.091 0.000 0.954 79 S CB -2.003 61.251 63.200 0.090 0.000 0.910 79 S HN 0.418 nan 8.310 nan 0.000 0.494 80 C N 0.891 120.263 119.300 0.120 0.000 2.358 80 C HA 0.736 5.196 4.460 0.000 0.000 0.354 80 C C 0.774 175.818 174.990 0.090 0.000 1.183 80 C CA -0.769 58.349 59.018 0.167 0.000 2.150 80 C CB 0.652 28.451 27.740 0.098 0.000 2.361 80 C HN 0.620 nan 8.230 nan 0.000 0.535 81 I N 2.352 122.957 120.570 0.059 0.000 2.339 81 I HA 0.391 4.561 4.170 0.000 0.000 0.290 81 I C -0.211 175.899 176.117 -0.012 0.000 0.994 81 I CA 0.039 61.309 61.300 -0.049 0.000 1.191 81 I CB 0.861 38.732 38.000 -0.215 0.000 1.343 81 I HN 0.504 nan 8.210 nan 0.000 0.458 82 I N 5.962 126.537 120.570 0.009 0.000 2.312 82 I HA 0.289 4.459 4.170 0.000 0.000 0.290 82 I C -0.308 175.881 176.117 0.119 0.000 1.008 82 I CA 0.336 61.662 61.300 0.043 0.000 1.226 82 I CB 0.555 38.559 38.000 0.007 0.000 1.371 82 I HN 0.504 nan 8.210 nan 0.000 0.468 83 S N 8.636 124.450 115.700 0.190 0.000 2.475 83 S HA 0.582 5.053 4.470 0.000 0.000 0.298 83 S C -0.541 174.182 174.600 0.204 0.000 1.119 83 S CA -0.647 57.743 58.200 0.316 0.000 1.085 83 S CB 1.529 65.030 63.200 0.501 0.000 1.028 83 S HN 0.672 nan 8.310 nan 0.000 0.489 84 M N 4.068 123.725 119.600 0.095 0.000 2.197 84 M HA 0.531 5.011 4.480 0.000 0.000 0.301 84 M C -1.940 174.382 176.300 0.037 0.000 0.987 84 M CA -0.579 54.745 55.300 0.039 0.000 0.921 84 M CB 1.114 33.702 32.600 -0.020 0.000 1.569 84 M HN 0.392 nan 8.290 nan 0.000 0.431 85 V N 5.089 125.051 119.914 0.081 0.000 2.435 85 V HA 0.586 4.707 4.120 0.000 0.000 0.290 85 V C -0.863 175.165 176.094 -0.110 0.000 1.030 85 V CA -0.676 61.667 62.300 0.072 0.000 0.881 85 V CB 1.827 33.841 31.823 0.319 0.000 0.983 85 V HN 0.667 nan 8.190 nan 0.000 0.445 86 V N 4.921 124.717 119.914 -0.197 0.000 2.540 86 V HA 1.031 5.151 4.120 0.000 0.000 0.302 86 V C 0.202 176.031 176.094 -0.441 0.000 1.035 86 V CA 0.803 62.909 62.300 -0.323 0.000 0.873 86 V CB 1.222 32.940 31.823 -0.175 0.000 0.992 86 V HN 1.073 nan 8.190 nan 0.000 0.428 87 G N 5.076 113.449 108.800 -0.711 0.000 2.604 87 G HA2 0.495 4.455 3.960 0.000 0.000 0.242 87 G HA3 0.495 4.455 3.960 0.000 0.000 0.242 87 G C -1.517 173.273 174.900 -0.183 0.000 1.208 87 G CA -0.451 44.401 45.100 -0.414 0.000 0.912 87 G HN 0.663 nan 8.290 nan 0.000 0.502 88 Q N -0.996 118.894 119.800 0.150 0.000 2.416 88 Q HA 0.655 4.996 4.340 0.000 0.000 0.281 88 Q C -1.170 174.974 176.000 0.239 0.000 1.067 88 Q CA -0.810 55.123 55.803 0.217 0.000 0.809 88 Q CB 2.969 31.748 28.738 0.068 0.000 1.418 88 Q HN 0.685 nan 8.270 nan 0.000 0.411 89 L N -1.676 119.590 121.223 0.071 0.000 2.251 89 L HA 0.801 5.141 4.340 0.000 0.000 0.244 89 L C -1.369 175.399 176.870 -0.170 0.000 1.095 89 L CA -0.871 53.838 54.840 -0.217 0.000 0.910 89 L CB 1.579 43.291 42.059 -0.578 0.000 1.516 89 L HN 0.496 nan 8.230 nan 0.000 0.429 90 K N 0.205 120.455 120.400 -0.250 0.000 2.651 90 K HA 0.798 5.118 4.320 0.000 0.000 0.259 90 K C -1.765 174.695 176.600 -0.232 0.000 1.017 90 K CA -0.289 55.894 56.287 -0.173 0.000 0.897 90 K CB 1.587 34.022 32.500 -0.109 0.000 1.262 90 K HN 1.114 nan 8.250 nan 0.000 0.460 91 A N 3.887 126.572 122.820 -0.226 0.000 2.306 91 A HA 0.508 4.828 4.320 0.000 0.000 0.314 91 A C 0.083 177.606 177.584 -0.102 0.000 1.164 91 A CA -0.010 51.857 52.037 -0.283 0.000 0.822 91 A CB 0.396 19.201 19.000 -0.324 0.000 1.130 91 A HN 1.018 nan 8.150 nan 0.000 0.496 92 D N 0.328 120.692 120.400 -0.061 0.000 3.740 92 D HA -0.180 4.460 4.640 0.000 0.000 0.147 92 D C 0.246 176.541 176.300 -0.008 0.000 0.885 92 D CA 1.859 55.861 54.000 0.004 0.000 1.051 92 D CB -0.285 40.547 40.800 0.054 0.000 0.480 92 D HN 0.669 nan 8.370 nan 0.000 0.469 93 E N 1.619 121.823 120.200 0.006 0.000 2.569 93 E HA 0.151 4.501 4.350 0.000 0.000 0.205 93 E C -0.527 176.074 176.600 0.001 0.000 1.006 93 E CA -0.010 56.391 56.400 0.001 0.000 0.985 93 E CB 0.015 29.719 29.700 0.007 0.000 1.060 93 E HN 0.278 nan 8.360 nan 0.000 0.460 94 D N 1.602 122.002 120.400 -0.001 0.000 2.358 94 D HA 0.197 4.837 4.640 0.000 0.000 0.244 94 D C -2.124 174.171 176.300 -0.007 0.000 1.163 94 D CA -1.661 52.341 54.000 0.003 0.000 0.945 94 D CB 0.240 41.048 40.800 0.013 0.000 1.152 94 D HN -0.084 nan 8.370 nan 0.000 0.451 95 P HA 0.105 nan 4.420 nan 0.000 0.269 95 P C 0.059 177.352 177.300 -0.012 0.000 1.215 95 P CA -0.142 62.955 63.100 -0.005 0.000 0.780 95 P CB 0.462 32.163 31.700 0.001 0.000 0.898 96 I N 1.868 122.430 120.570 -0.013 0.000 2.648 96 I HA 0.073 4.243 4.170 0.000 0.000 0.284 96 I C 0.906 177.022 176.117 -0.002 0.000 1.153 96 I CA 0.822 62.113 61.300 -0.015 0.000 1.426 96 I CB -0.106 37.887 38.000 -0.011 0.000 1.381 96 I HN 0.181 nan 8.210 nan 0.000 0.571 97 M N 3.866 123.471 119.600 0.008 0.000 2.530 97 M HA 0.437 4.917 4.480 0.000 0.000 0.307 97 M C 0.191 176.529 176.300 0.063 0.000 1.161 97 M CA -0.532 54.783 55.300 0.025 0.000 0.903 97 M CB 2.232 34.848 32.600 0.027 0.000 1.711 97 M HN 0.656 nan 8.290 nan 0.000 0.451 98 G N 1.302 110.123 108.800 0.035 0.000 2.606 98 G HA2 0.513 4.473 3.960 0.000 0.000 0.252 98 G HA3 0.513 4.473 3.960 0.000 0.000 0.252 98 G C -1.178 173.781 174.900 0.099 0.000 1.206 98 G CA -0.125 44.991 45.100 0.027 0.000 0.861 98 G HN 0.720 nan 8.290 nan 0.000 0.561 99 F N -0.424 119.486 119.950 -0.067 0.000 2.741 99 F HA 0.709 5.236 4.527 0.000 0.000 0.313 99 F C -1.260 174.520 175.800 -0.035 0.000 1.153 99 F CA -1.405 56.537 58.000 -0.097 0.000 0.931 99 F CB 1.821 40.862 39.000 0.068 0.000 1.335 99 F HN 0.805 nan 8.300 nan 0.000 0.460 100 H N 0.646 119.598 119.070 -0.196 0.000 2.865 100 H HA 0.587 5.143 4.556 0.000 0.000 0.362 100 H C -2.189 173.159 175.328 0.032 0.000 1.114 100 H CA -1.247 54.675 56.048 -0.211 0.000 1.208 100 H CB 1.719 31.354 29.762 -0.212 0.000 1.727 100 H HN 0.945 nan 8.280 nan 0.000 0.534 101 Q N 3.258 123.133 119.800 0.124 0.000 2.285 101 Q HA 0.469 4.809 4.340 0.000 0.000 0.269 101 Q C -1.208 174.653 176.000 -0.232 0.000 1.030 101 Q CA -1.238 54.578 55.803 0.020 0.000 0.788 101 Q CB 2.221 31.159 28.738 0.334 0.000 1.266 101 Q HN 0.753 nan 8.270 nan 0.000 0.438 102 M N 1.624 120.983 119.600 -0.403 0.000 2.336 102 M HA 0.676 5.156 4.480 0.000 0.000 0.342 102 M C -1.901 174.125 176.300 -0.457 0.000 1.128 102 M CA 0.013 55.138 55.300 -0.293 0.000 1.016 102 M CB 0.924 33.400 32.600 -0.206 0.000 1.665 102 M HN 0.300 nan 8.290 nan 0.000 0.445 103 F N 3.366 123.340 119.950 0.040 0.000 2.540 103 F HA 0.712 5.240 4.527 0.000 0.000 0.317 103 F C -1.122 174.656 175.800 -0.037 0.000 1.104 103 F CA -0.883 57.120 58.000 0.006 0.000 0.913 103 F CB 1.935 40.922 39.000 -0.022 0.000 1.170 103 F HN 0.611 nan 8.300 nan 0.000 0.450 104 L N 4.510 125.814 121.223 0.135 0.000 2.280 104 L HA 0.566 4.906 4.340 0.000 0.000 0.287 104 L C -1.096 175.780 176.870 0.011 0.000 1.023 104 L CA -0.424 54.453 54.840 0.063 0.000 0.819 104 L CB 0.820 42.916 42.059 0.061 0.000 1.212 104 L HN 0.483 nan 8.230 nan 0.000 0.420 105 L N 5.140 126.344 121.223 -0.032 0.000 2.295 105 L HA 0.549 4.889 4.340 0.000 0.000 0.285 105 L C -0.091 176.909 176.870 0.216 0.000 1.035 105 L CA -0.566 54.263 54.840 -0.017 0.000 0.806 105 L CB 1.362 43.311 42.059 -0.183 0.000 1.214 105 L HN 0.555 nan 8.230 nan 0.000 0.426 106 K N 2.924 123.454 120.400 0.217 0.000 2.397 106 K HA 0.210 4.530 4.320 0.000 0.000 0.253 106 K C -0.692 175.893 176.600 -0.025 0.000 0.932 106 K CA -0.702 55.680 56.287 0.158 0.000 0.795 106 K CB 1.590 34.127 32.500 0.062 0.000 1.159 106 K HN 0.495 nan 8.250 nan 0.000 0.424 107 N N 5.833 124.288 118.700 -0.409 0.000 2.605 107 N HA 0.102 4.842 4.740 0.000 0.000 0.258 107 N C -1.004 174.241 175.510 -0.442 0.000 1.156 107 N CA 0.021 52.526 53.050 -0.907 0.000 1.008 107 N CB -0.054 37.514 38.487 -1.531 0.000 1.354 107 N HN 0.510 nan 8.380 nan 0.000 0.509 108 I N 3.186 123.590 120.570 -0.277 0.000 2.330 108 I HA 0.168 4.338 4.170 0.000 0.000 0.286 108 I C -0.015 176.009 176.117 -0.154 0.000 1.025 108 I CA -0.457 60.745 61.300 -0.163 0.000 1.197 108 I CB 0.610 38.561 38.000 -0.081 0.000 1.358 108 I HN 0.377 nan 8.210 nan 0.000 0.467 109 N N 3.943 122.553 118.700 -0.149 0.000 2.994 109 N HA -0.169 4.571 4.740 0.000 0.000 0.246 109 N C -0.482 174.947 175.510 -0.136 0.000 1.061 109 N CA 0.733 53.715 53.050 -0.113 0.000 0.845 109 N CB -1.212 37.231 38.487 -0.074 0.000 1.119 109 N HN 0.710 nan 8.380 nan 0.000 0.551 110 D N -2.096 118.178 120.400 -0.210 0.000 2.800 110 D HA -0.133 4.507 4.640 0.000 0.000 0.232 110 D C -0.312 175.856 176.300 -0.220 0.000 1.137 110 D CA 1.610 55.472 54.000 -0.231 0.000 0.718 110 D CB -1.366 39.359 40.800 -0.125 0.000 1.084 110 D HN 0.767 nan 8.370 nan 0.000 0.432 111 A N 0.051 122.705 122.820 -0.278 0.000 2.476 111 A HA 0.497 4.817 4.320 0.000 0.000 0.280 111 A C -0.643 176.840 177.584 -0.168 0.000 1.081 111 A CA -0.811 51.143 52.037 -0.137 0.000 0.753 111 A CB 0.629 19.593 19.000 -0.059 0.000 1.248 111 A HN 0.107 nan 8.150 nan 0.000 0.424 112 W N 2.449 123.737 121.300 -0.019 0.000 2.308 112 W HA 0.415 5.075 4.660 0.000 0.000 0.324 112 W C 0.529 177.023 176.519 -0.042 0.000 1.387 112 W CA 0.254 57.573 57.345 -0.042 0.000 1.250 112 W CB 0.930 30.355 29.460 -0.059 0.000 1.257 112 W HN 0.681 nan 8.180 nan 0.000 0.554 113 V N 1.537 121.529 119.914 0.129 0.000 2.864 113 V HA 0.519 4.640 4.120 0.000 0.000 0.314 113 V C -0.440 175.661 176.094 0.013 0.000 1.073 113 V CA -1.795 60.547 62.300 0.070 0.000 0.956 113 V CB 1.193 33.051 31.823 0.059 0.000 1.023 113 V HN 0.626 nan 8.190 nan 0.000 0.435 114 C N 4.228 123.518 119.300 -0.016 0.000 2.373 114 C HA 0.558 5.019 4.460 0.000 0.000 0.354 114 C C 1.938 177.043 174.990 0.192 0.000 1.249 114 C CA 0.660 59.687 59.018 0.014 0.000 1.784 114 C CB -0.123 27.649 27.740 0.053 0.000 2.408 114 C HN 1.241 nan 8.230 nan 0.000 0.542 115 T N 2.351 116.997 114.554 0.154 0.000 2.983 115 T HA 0.142 4.492 4.350 0.000 0.000 0.250 115 T C 0.514 175.325 174.700 0.185 0.000 1.037 115 T CA 0.552 62.749 62.100 0.162 0.000 1.142 115 T CB -0.085 68.844 68.868 0.103 0.000 0.876 115 T HN 0.730 nan 8.240 nan 0.000 0.455 116 N N 1.906 120.712 118.700 0.176 0.000 2.346 116 N HA 0.439 5.179 4.740 0.000 0.000 0.289 116 N C -2.155 173.461 175.510 0.176 0.000 1.027 116 N CA -0.362 52.779 53.050 0.152 0.000 0.864 116 N CB 2.313 40.853 38.487 0.089 0.000 1.370 116 N HN 0.335 nan 8.380 nan 0.000 0.481 117 D N 2.497 122.998 120.400 0.169 0.000 2.896 117 D HA 0.470 5.110 4.640 0.000 0.000 0.241 117 D C -1.199 175.132 176.300 0.051 0.000 1.188 117 D CA -0.203 53.858 54.000 0.102 0.000 0.879 117 D CB 1.570 42.571 40.800 0.335 0.000 1.553 117 D HN 0.352 nan 8.370 nan 0.000 0.515 118 M N 3.531 123.083 119.600 -0.080 0.000 2.267 118 M HA 0.391 4.871 4.480 0.000 0.000 0.289 118 M C -1.530 174.746 176.300 -0.040 0.000 1.043 118 M CA -0.933 54.349 55.300 -0.030 0.000 0.928 118 M CB 2.443 34.979 32.600 -0.108 0.000 1.613 118 M HN 0.376 nan 8.290 nan 0.000 0.450 119 F N 2.857 122.727 119.950 -0.135 0.000 2.546 119 F HA 0.859 5.387 4.527 0.000 0.000 0.320 119 F C -1.217 174.458 175.800 -0.207 0.000 1.076 119 F CA -0.495 57.367 58.000 -0.230 0.000 0.928 119 F CB 1.452 40.154 39.000 -0.496 0.000 1.189 119 F HN 0.504 nan 8.300 nan 0.000 0.465 120 R N 4.355 124.211 120.500 -1.074 0.000 2.566 120 R HA 0.523 4.863 4.340 0.000 0.000 0.271 120 R C -1.688 174.023 176.300 -0.981 0.000 1.071 120 R CA -0.712 54.871 56.100 -0.862 0.000 0.915 120 R CB 1.596 31.741 30.300 -0.259 0.000 1.228 120 R HN 0.776 nan 8.270 nan 0.000 0.449 121 L N 1.765 122.555 121.223 -0.722 0.000 2.473 121 L HA 0.350 4.690 4.340 0.000 0.000 0.268 121 L C 0.781 177.439 176.870 -0.353 0.000 1.215 121 L CA -0.176 54.453 54.840 -0.352 0.000 0.823 121 L CB 0.786 42.761 42.059 -0.140 0.000 1.099 121 L HN 0.805 nan 8.230 nan 0.000 0.483 122 A N 4.503 127.163 122.820 -0.267 0.000 3.117 122 A HA 0.391 4.711 4.320 0.000 0.000 0.255 122 A C -0.036 177.306 177.584 -0.403 0.000 1.583 122 A CA -0.238 51.592 52.037 -0.345 0.000 1.234 122 A CB -0.953 17.933 19.000 -0.189 0.000 1.076 122 A HN 0.506 nan 8.150 nan 0.000 0.653 123 L N 2.470 123.416 121.223 -0.463 0.000 2.265 123 L HA 0.398 4.738 4.340 0.000 0.000 0.289 123 L C 0.116 176.651 176.870 -0.559 0.000 1.033 123 L CA -0.557 54.058 54.840 -0.375 0.000 0.814 123 L CB 0.663 42.599 42.059 -0.205 0.000 1.203 123 L HN 0.517 nan 8.230 nan 0.000 0.423 124 H N 1.805 120.803 119.070 -0.121 0.000 2.748 124 H HA 0.337 4.893 4.556 0.000 0.000 0.315 124 H C 0.065 175.271 175.328 -0.204 0.000 1.429 124 H CA -0.875 55.090 56.048 -0.139 0.000 1.444 124 H CB 1.306 31.005 29.762 -0.105 0.000 1.827 124 H HN 0.482 nan 8.280 nan 0.000 0.754 125 N N -0.059 118.535 118.700 -0.177 0.000 2.278 125 N HA -0.014 4.727 4.740 0.000 0.000 0.181 125 N C -0.346 174.679 175.510 -0.807 0.000 1.023 125 N CA 0.970 53.675 53.050 -0.575 0.000 0.862 125 N CB 0.338 38.347 38.487 -0.796 0.000 1.003 125 N HN 0.197 nan 8.380 nan 0.000 0.431 126 F N -0.006 119.971 119.950 0.044 0.000 2.532 126 F HA 0.570 5.097 4.527 0.000 0.000 0.321 126 F C 1.030 176.838 175.800 0.013 0.000 1.089 126 F CA -1.327 56.685 58.000 0.020 0.000 0.926 126 F CB 1.241 40.245 39.000 0.005 0.000 1.168 126 F HN -0.174 nan 8.300 nan 0.000 0.459 127 G N 0.000 108.896 108.800 0.160 0.000 5.446 127 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G CA 0.000 45.145 45.100 0.075 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925