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 3jyw_1_Q DATA FIRST_RESID 2 DATA SEQUENCE GKSHGYRSRT RYMFQRDFRK HGAVHLSTYL KVYKVGDIVD IKANGSIQKG DATA SEQUENCE MPHKFYQGKT GVVYNVTKSS VGVIINKMVG NRYLEKRLNL RVEHIKHSKA DATA SEQUENCE AAAAAAAAAA AAAAAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.898 174.900 -0.003 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N 1.687 122.085 120.400 -0.003 0.000 2.098 3 K HA 0.621 4.941 4.320 -0.000 0.000 0.257 3 K C 0.263 176.869 176.600 0.010 0.000 0.999 3 K CA -0.019 56.268 56.287 0.000 0.000 0.924 3 K CB 1.467 33.966 32.500 -0.002 0.000 1.028 3 K HN 0.565 nan 8.250 nan 0.000 0.466 4 S N -0.118 115.590 115.700 0.013 0.000 2.722 4 S HA 0.354 4.824 4.470 -0.000 0.000 0.292 4 S C -0.130 174.496 174.600 0.043 0.000 1.135 4 S CA -0.650 57.567 58.200 0.029 0.000 1.003 4 S CB 1.454 64.668 63.200 0.023 0.000 1.067 4 S HN 0.681 nan 8.310 nan 0.000 0.546 5 H N -1.036 118.002 119.070 -0.054 0.000 2.760 5 H HA 0.785 5.341 4.556 -0.000 0.000 0.301 5 H C 1.113 176.372 175.328 -0.115 0.000 1.498 5 H CA 1.093 57.097 56.048 -0.075 0.000 1.525 5 H CB 0.897 30.616 29.762 -0.072 0.000 1.771 5 H HN 1.029 nan 8.280 nan 0.000 0.827 6 G N -0.929 107.451 108.800 -0.699 0.000 2.780 6 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 6 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 6 G C 0.350 174.898 174.900 -0.588 0.000 1.965 6 G CA 0.346 45.080 45.100 -0.609 0.000 1.577 6 G HN 0.565 nan 8.290 nan 0.000 0.543 7 Y N 0.573 120.780 120.300 -0.156 0.000 2.296 7 Y HA 0.444 4.994 4.550 -0.000 0.000 0.271 7 Y C 3.049 178.799 175.900 -0.251 0.000 1.102 7 Y CA 1.268 59.295 58.100 -0.121 0.000 1.147 7 Y CB 0.126 38.461 38.460 -0.208 0.000 1.070 7 Y HN 0.198 nan 8.280 nan 0.000 0.495 8 R N 0.286 120.651 120.500 -0.225 0.000 2.404 8 R HA 0.163 4.502 4.340 -0.000 0.000 0.237 8 R C 0.237 176.442 176.300 -0.158 0.000 0.907 8 R CA 0.188 56.096 56.100 -0.321 0.000 1.063 8 R CB 0.462 30.467 30.300 -0.493 0.000 1.134 8 R HN 0.215 nan 8.270 nan 0.000 0.529 9 S N 0.934 116.547 115.700 -0.146 0.000 2.549 9 S HA 0.079 4.548 4.470 -0.000 0.000 0.286 9 S C 0.813 175.361 174.600 -0.087 0.000 1.314 9 S CA -0.321 57.816 58.200 -0.106 0.000 1.062 9 S CB 1.915 65.055 63.200 -0.101 0.000 0.865 9 S HN 0.510 nan 8.310 nan 0.000 0.498 10 R N 0.953 121.422 120.500 -0.050 0.000 2.632 10 R HA -0.240 4.100 4.340 -0.000 0.000 0.149 10 R C 0.279 176.570 176.300 -0.014 0.000 0.895 10 R CA 2.261 58.342 56.100 -0.032 0.000 1.623 10 R CB -2.384 27.893 30.300 -0.039 0.000 0.572 10 R HN 1.065 nan 8.270 nan 0.000 0.671 11 T N 0.153 114.699 114.554 -0.015 0.000 3.781 11 T HA 0.286 4.635 4.350 -0.000 0.000 0.286 11 T C 0.952 175.682 174.700 0.049 0.000 1.277 11 T CA 0.095 62.210 62.100 0.025 0.000 1.136 11 T CB 0.776 69.655 68.868 0.018 0.000 1.202 11 T HN 0.409 nan 8.240 nan 0.000 0.884 12 R N 0.775 121.315 120.500 0.067 0.000 2.115 12 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 12 R C 1.565 177.967 176.300 0.170 0.000 1.111 12 R CA 0.880 57.031 56.100 0.085 0.000 0.976 12 R CB -0.267 30.072 30.300 0.066 0.000 0.870 12 R HN 0.686 nan 8.270 nan 0.000 0.445 13 Y N 0.832 121.151 120.300 0.031 0.000 2.274 13 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 13 Y C 1.919 177.835 175.900 0.028 0.000 1.145 13 Y CA 1.551 59.654 58.100 0.005 0.000 1.203 13 Y CB -0.116 38.322 38.460 -0.036 0.000 0.984 13 Y HN 0.001 nan 8.280 nan 0.000 0.533 14 M N -1.933 117.619 119.600 -0.079 0.000 2.394 14 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 14 M C 1.832 178.087 176.300 -0.075 0.000 1.073 14 M CA 1.221 56.428 55.300 -0.156 0.000 1.111 14 M CB -0.404 32.155 32.600 -0.068 0.000 1.401 14 M HN 0.337 nan 8.290 nan 0.000 0.448 15 F N 1.031 120.912 119.950 -0.116 0.000 2.187 15 F HA -0.019 4.508 4.527 -0.000 0.000 0.295 15 F C 1.594 177.349 175.800 -0.076 0.000 1.091 15 F CA 0.897 58.856 58.000 -0.068 0.000 1.308 15 F CB 0.101 39.093 39.000 -0.015 0.000 1.030 15 F HN 0.035 nan 8.300 nan 0.000 0.487 16 Q N 0.351 120.242 119.800 0.151 0.000 2.454 16 Q HA 0.037 4.377 4.340 -0.000 0.000 0.247 16 Q C 1.059 176.997 176.000 -0.103 0.000 1.028 16 Q CA -0.436 55.422 55.803 0.091 0.000 0.910 16 Q CB 1.382 30.212 28.738 0.154 0.000 1.276 16 Q HN 0.211 nan 8.270 nan 0.000 0.489 17 R N 1.279 121.738 120.500 -0.069 0.000 2.062 17 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 17 R C -0.678 175.567 176.300 -0.091 0.000 1.214 17 R CA 1.819 57.834 56.100 -0.142 0.000 0.951 17 R CB 0.206 30.328 30.300 -0.297 0.000 0.804 17 R HN 0.795 nan 8.270 nan 0.000 0.473 18 D N -3.537 116.871 120.400 0.014 0.000 2.954 18 D HA 0.029 4.669 4.640 -0.000 0.000 0.260 18 D C -0.187 176.266 176.300 0.255 0.000 1.072 18 D CA -0.395 53.640 54.000 0.059 0.000 0.735 18 D CB -0.396 40.440 40.800 0.060 0.000 1.934 18 D HN 0.092 nan 8.370 nan 0.000 0.458 19 F N 0.925 120.999 119.950 0.207 0.000 2.187 19 F HA 0.098 4.625 4.527 -0.000 0.000 0.295 19 F C 2.534 178.410 175.800 0.127 0.000 1.091 19 F CA 0.158 58.263 58.000 0.174 0.000 1.308 19 F CB 0.161 39.218 39.000 0.095 0.000 1.030 19 F HN 0.224 nan 8.300 nan 0.000 0.487 20 R N 1.090 121.751 120.500 0.268 0.000 2.061 20 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 20 R C 0.564 176.937 176.300 0.122 0.000 1.140 20 R CA 1.067 57.261 56.100 0.157 0.000 0.940 20 R CB 0.022 30.385 30.300 0.104 0.000 0.839 20 R HN -0.137 nan 8.270 nan 0.000 0.429 21 K N 1.404 121.861 120.400 0.096 0.000 2.333 21 K HA 0.081 4.401 4.320 -0.000 0.000 0.241 21 K C -0.970 175.667 176.600 0.061 0.000 1.193 21 K CA 0.019 56.331 56.287 0.041 0.000 1.142 21 K CB 0.322 32.817 32.500 -0.009 0.000 1.731 21 K HN 0.305 nan 8.250 nan 0.000 0.344 22 H N -0.456 118.641 119.070 0.046 0.000 2.530 22 H HA 0.562 5.117 4.556 -0.000 0.000 0.342 22 H C 0.813 176.148 175.328 0.011 0.000 1.312 22 H CA 1.194 57.273 56.048 0.052 0.000 1.376 22 H CB 1.223 31.039 29.762 0.090 0.000 1.692 22 H HN 0.661 nan 8.280 nan 0.000 0.622 23 G N -0.701 108.173 108.800 0.124 0.000 2.728 23 G HA2 0.091 4.051 3.960 -0.000 0.000 0.294 23 G HA3 0.091 4.051 3.960 -0.000 0.000 0.294 23 G C -0.583 174.302 174.900 -0.026 0.000 1.342 23 G CA -0.499 44.653 45.100 0.087 0.000 0.866 23 G HN 0.872 nan 8.290 nan 0.000 0.534 24 A N -0.882 121.925 122.820 -0.022 0.000 2.462 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.243 24 A C 0.879 178.426 177.584 -0.061 0.000 1.076 24 A CA 0.560 52.567 52.037 -0.051 0.000 0.773 24 A CB 0.407 19.379 19.000 -0.047 0.000 1.010 24 A HN 1.953 nan 8.150 nan 0.000 0.493 25 V N 4.290 124.162 119.914 -0.070 0.000 2.530 25 V HA 0.193 4.312 4.120 -0.000 0.000 0.282 25 V C 0.894 177.005 176.094 0.028 0.000 1.048 25 V CA -0.125 62.162 62.300 -0.022 0.000 0.997 25 V CB 0.022 31.830 31.823 -0.025 0.000 0.987 25 V HN 1.090 nan 8.190 nan 0.000 0.477 26 H N 4.060 123.086 119.070 -0.074 0.000 2.598 26 H HA 0.441 4.996 4.556 -0.000 0.000 0.371 26 H C 0.667 175.964 175.328 -0.051 0.000 1.468 26 H CA -0.974 55.036 56.048 -0.063 0.000 1.454 26 H CB 0.633 30.380 29.762 -0.025 0.000 1.579 26 H HN 0.571 nan 8.280 nan 0.000 0.611 27 L N -0.452 120.754 121.223 -0.029 0.000 2.862 27 L HA 0.269 4.609 4.340 -0.000 0.000 0.240 27 L C 1.220 178.019 176.870 -0.117 0.000 1.283 27 L CA -0.231 54.598 54.840 -0.019 0.000 1.117 27 L CB 0.075 42.159 42.059 0.041 0.000 1.444 27 L HN 0.530 nan 8.230 nan 0.000 0.456 28 S N 1.194 116.679 115.700 -0.358 0.000 2.288 28 S HA -0.094 4.376 4.470 -0.000 0.000 0.191 28 S C 1.832 176.387 174.600 -0.075 0.000 1.028 28 S CA 1.368 59.357 58.200 -0.351 0.000 1.030 28 S CB -0.412 62.389 63.200 -0.664 0.000 0.932 28 S HN 0.719 nan 8.310 nan 0.000 0.463 29 T N -1.031 113.535 114.554 0.021 0.000 3.160 29 T HA 0.041 4.390 4.350 -0.000 0.000 0.257 29 T C 1.474 176.250 174.700 0.126 0.000 1.147 29 T CA 0.632 62.815 62.100 0.138 0.000 1.064 29 T CB -0.501 68.476 68.868 0.182 0.000 0.949 29 T HN 0.484 nan 8.240 nan 0.000 0.526 30 Y N 2.060 122.338 120.300 -0.037 0.000 2.133 30 Y HA 0.188 4.738 4.550 -0.000 0.000 0.287 30 Y C 1.796 177.669 175.900 -0.043 0.000 1.134 30 Y CA 0.924 59.000 58.100 -0.040 0.000 1.133 30 Y CB -0.250 38.183 38.460 -0.044 0.000 0.987 30 Y HN 0.196 nan 8.280 nan 0.000 0.502 31 L N -0.099 121.104 121.223 -0.033 0.000 2.567 31 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 31 L C 0.211 176.998 176.870 -0.137 0.000 1.119 31 L CA 0.218 54.981 54.840 -0.127 0.000 0.871 31 L CB -0.100 41.935 42.059 -0.040 0.000 1.036 31 L HN -0.102 nan 8.230 nan 0.000 0.459 32 K N 1.401 121.728 120.400 -0.122 0.000 2.231 32 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 32 K C -0.629 175.684 176.600 -0.477 0.000 1.105 32 K CA -0.242 55.924 56.287 -0.201 0.000 0.931 32 K CB 1.124 33.615 32.500 -0.014 0.000 1.296 32 K HN -0.100 nan 8.250 nan 0.000 0.446 33 V N 3.495 123.143 119.914 -0.443 0.000 2.716 33 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 33 V C -0.154 175.586 176.094 -0.589 0.000 1.053 33 V CA -0.737 61.302 62.300 -0.435 0.000 0.984 33 V CB 0.523 32.234 31.823 -0.188 0.000 1.021 33 V HN 0.480 nan 8.190 nan 0.000 0.467 34 Y N 2.078 122.354 120.300 -0.040 0.000 2.679 34 Y HA 0.768 5.318 4.550 -0.000 0.000 0.331 34 Y C 0.342 176.225 175.900 -0.027 0.000 1.183 34 Y CA -0.826 57.252 58.100 -0.038 0.000 1.290 34 Y CB 1.048 39.472 38.460 -0.061 0.000 1.489 34 Y HN 0.718 nan 8.280 nan 0.000 0.583 35 K N -1.626 118.865 120.400 0.151 0.000 1.874 35 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 35 K C -1.279 175.349 176.600 0.048 0.000 0.748 35 K CA -0.627 55.699 56.287 0.066 0.000 0.571 35 K CB -0.598 31.915 32.500 0.022 0.000 1.921 35 K HN 0.348 nan 8.250 nan 0.000 0.615 36 V N -0.553 119.359 119.914 -0.004 0.000 2.585 36 V HA 0.502 4.622 4.120 -0.000 0.000 0.296 36 V C 0.967 177.050 176.094 -0.019 0.000 1.035 36 V CA 0.276 62.549 62.300 -0.045 0.000 1.084 36 V CB -0.446 31.326 31.823 -0.084 0.000 0.953 36 V HN 1.363 nan 8.190 nan 0.000 0.483 37 G N 2.495 111.280 108.800 -0.026 0.000 2.160 37 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 37 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 37 G C -0.199 174.710 174.900 0.014 0.000 1.008 37 G CA 0.267 45.361 45.100 -0.011 0.000 0.724 37 G HN 0.933 nan 8.290 nan 0.000 0.514 38 D N 0.058 120.477 120.400 0.032 0.000 2.280 38 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 38 D C 0.731 177.025 176.300 -0.009 0.000 1.129 38 D CA -0.284 53.750 54.000 0.057 0.000 0.848 38 D CB 1.649 42.553 40.800 0.174 0.000 1.107 38 D HN 0.356 nan 8.370 nan 0.000 0.471 39 I N 2.845 123.418 120.570 0.005 0.000 2.474 39 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 39 I C -0.197 175.888 176.117 -0.053 0.000 1.048 39 I CA -0.243 61.045 61.300 -0.020 0.000 1.383 39 I CB 0.524 38.530 38.000 0.010 0.000 1.412 39 I HN 0.134 nan 8.210 nan 0.000 0.531 40 V N 4.116 123.966 119.914 -0.108 0.000 3.182 40 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 40 V C -1.193 174.843 176.094 -0.097 0.000 1.240 40 V CA -0.832 61.364 62.300 -0.173 0.000 1.063 40 V CB 2.045 33.618 31.823 -0.416 0.000 1.076 40 V HN 0.708 nan 8.190 nan 0.000 0.446 41 D N 0.015 120.368 120.400 -0.078 0.000 2.727 41 D HA 0.716 5.356 4.640 -0.000 0.000 0.264 41 D C -1.151 175.128 176.300 -0.034 0.000 1.101 41 D CA -0.347 53.635 54.000 -0.031 0.000 1.122 41 D CB 3.051 43.858 40.800 0.012 0.000 1.390 41 D HN 0.781 nan 8.370 nan 0.000 0.606 42 I N -0.376 120.190 120.570 -0.008 0.000 2.775 42 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 42 I C -2.078 174.040 176.117 0.003 0.000 1.287 42 I CA -0.535 60.766 61.300 0.001 0.000 1.029 42 I CB 1.993 39.988 38.000 -0.008 0.000 1.282 42 I HN 0.216 nan 8.210 nan 0.000 0.426 43 K N 5.360 125.768 120.400 0.013 0.000 2.580 43 K HA 0.772 5.092 4.320 -0.000 0.000 0.258 43 K C -1.684 174.923 176.600 0.013 0.000 0.936 43 K CA -0.063 56.206 56.287 -0.029 0.000 0.852 43 K CB 1.822 34.291 32.500 -0.053 0.000 1.329 43 K HN 0.698 nan 8.250 nan 0.000 0.430 44 A N 2.594 125.387 122.820 -0.044 0.000 2.517 44 A HA 0.876 5.196 4.320 -0.000 0.000 0.280 44 A C -0.792 176.758 177.584 -0.057 0.000 1.353 44 A CA 0.222 52.262 52.037 0.005 0.000 0.907 44 A CB 0.276 19.177 19.000 -0.165 0.000 1.495 44 A HN 0.990 nan 8.150 nan 0.000 0.506 45 N N -3.908 114.734 118.700 -0.097 0.000 3.533 45 N HA 0.388 5.128 4.740 -0.000 0.000 0.229 45 N C -0.447 174.905 175.510 -0.263 0.000 1.418 45 N CA -0.038 52.901 53.050 -0.184 0.000 0.880 45 N CB 0.443 38.856 38.487 -0.123 0.000 1.415 45 N HN 0.747 nan 8.380 nan 0.000 0.491 46 G N -1.363 107.251 108.800 -0.310 0.000 3.949 46 G HA2 0.241 4.200 3.960 -0.000 0.000 0.295 46 G HA3 0.241 4.200 3.960 -0.000 0.000 0.295 46 G C 0.140 174.969 174.900 -0.118 0.000 1.286 46 G CA 0.236 45.171 45.100 -0.275 0.000 1.171 46 G HN 0.521 nan 8.290 nan 0.000 0.586 47 S N -0.175 115.472 115.700 -0.088 0.000 2.502 47 S HA 0.280 4.750 4.470 -0.000 0.000 0.228 47 S C 0.767 175.348 174.600 -0.031 0.000 1.061 47 S CA 0.058 58.220 58.200 -0.063 0.000 0.935 47 S CB 0.156 63.304 63.200 -0.087 0.000 0.809 47 S HN 0.094 nan 8.310 nan 0.000 0.510 48 I N 3.323 123.897 120.570 0.007 0.000 2.312 48 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 48 I C 0.681 176.849 176.117 0.086 0.000 1.008 48 I CA -0.288 61.045 61.300 0.056 0.000 1.226 48 I CB 1.483 39.517 38.000 0.056 0.000 1.371 48 I HN 0.293 nan 8.210 nan 0.000 0.468 49 Q N 5.180 125.015 119.800 0.058 0.000 2.019 49 Q HA 0.129 4.469 4.340 -0.000 0.000 0.195 49 Q C 0.292 176.327 176.000 0.058 0.000 0.981 49 Q CA 0.760 56.588 55.803 0.041 0.000 0.832 49 Q CB -0.099 28.658 28.738 0.031 0.000 0.902 49 Q HN 0.459 nan 8.270 nan 0.000 0.461 50 K N 0.813 121.251 120.400 0.064 0.000 2.383 50 K HA 0.328 4.648 4.320 -0.000 0.000 0.286 50 K C 0.290 176.941 176.600 0.086 0.000 1.051 50 K CA 0.643 56.969 56.287 0.066 0.000 0.974 50 K CB 0.306 32.840 32.500 0.056 0.000 0.968 50 K HN 0.569 nan 8.250 nan 0.000 0.475 51 G N 3.162 112.006 108.800 0.073 0.000 2.207 51 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 51 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 51 G C -0.201 174.726 174.900 0.046 0.000 1.053 51 G CA -0.533 44.613 45.100 0.076 0.000 0.764 51 G HN 0.583 nan 8.290 nan 0.000 0.495 52 M N 1.704 121.285 119.600 -0.032 0.000 2.180 52 M HA 0.453 4.933 4.480 -0.000 0.000 0.358 52 M C -1.476 174.695 176.300 -0.215 0.000 1.233 52 M CA -1.721 53.443 55.300 -0.226 0.000 1.114 52 M CB 0.987 33.517 32.600 -0.116 0.000 1.594 52 M HN 0.156 nan 8.290 nan 0.000 0.467 53 P HA 0.135 nan 4.420 nan 0.000 0.277 53 P C -1.212 176.095 177.300 0.011 0.000 1.271 53 P CA -0.199 62.829 63.100 -0.120 0.000 0.795 53 P CB 0.492 32.097 31.700 -0.158 0.000 1.101 54 H N 0.184 119.265 119.070 0.017 0.000 2.505 54 H HA 0.142 4.698 4.556 -0.000 0.000 0.355 54 H C 0.730 176.073 175.328 0.025 0.000 1.179 54 H CA -0.328 55.755 56.048 0.059 0.000 1.343 54 H CB 1.324 31.189 29.762 0.171 0.000 1.501 54 H HN 0.208 nan 8.280 nan 0.000 0.569 55 K N 2.865 122.873 120.400 -0.653 0.000 2.098 55 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 55 K C 1.891 178.311 176.600 -0.299 0.000 1.051 55 K CA 0.662 56.719 56.287 -0.384 0.000 0.957 55 K CB -0.112 32.198 32.500 -0.317 0.000 0.738 55 K HN 0.522 nan 8.250 nan 0.000 0.447 56 F N -0.007 119.521 119.950 -0.704 0.000 2.216 56 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 56 F C 0.614 176.108 175.800 -0.510 0.000 1.085 56 F CA 0.906 58.565 58.000 -0.567 0.000 1.326 56 F CB 0.255 38.852 39.000 -0.670 0.000 1.027 56 F HN 0.043 nan 8.300 nan 0.000 0.497 57 Y N 0.969 121.248 120.300 -0.036 0.000 2.583 57 Y HA 0.262 4.812 4.550 -0.000 0.000 0.294 57 Y C 0.316 176.168 175.900 -0.079 0.000 1.170 57 Y CA -0.487 57.530 58.100 -0.138 0.000 1.265 57 Y CB -0.904 37.490 38.460 -0.110 0.000 1.119 57 Y HN 0.088 nan 8.280 nan 0.000 0.522 58 Q N -1.170 118.631 119.800 0.003 0.000 2.194 58 Q HA 0.574 4.914 4.340 -0.000 0.000 0.245 58 Q C 1.140 177.144 176.000 0.007 0.000 0.993 58 Q CA 0.130 55.931 55.803 -0.004 0.000 0.930 58 Q CB 1.576 30.291 28.738 -0.038 0.000 1.238 58 Q HN 0.388 nan 8.270 nan 0.000 0.486 59 G N 0.208 109.016 108.800 0.013 0.000 2.579 59 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 59 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 59 G C -0.215 174.699 174.900 0.024 0.000 1.201 59 G CA 0.077 45.193 45.100 0.028 0.000 0.710 59 G HN 0.392 nan 8.290 nan 0.000 0.516 60 K N 2.117 122.528 120.400 0.018 0.000 2.258 60 K HA 0.631 4.951 4.320 -0.000 0.000 0.264 60 K C 1.214 177.817 176.600 0.005 0.000 1.007 60 K CA 0.649 56.942 56.287 0.010 0.000 0.941 60 K CB 0.815 33.317 32.500 0.003 0.000 0.966 60 K HN 0.388 nan 8.250 nan 0.000 0.480 61 T N -0.578 113.978 114.554 0.003 0.000 4.510 61 T HA 0.653 5.003 4.350 -0.000 0.000 0.300 61 T C 0.466 175.157 174.700 -0.015 0.000 1.079 61 T CA -0.035 62.065 62.100 -0.001 0.000 1.123 61 T CB 0.073 68.945 68.868 0.007 0.000 2.102 61 T HN 0.706 nan 8.240 nan 0.000 0.438 62 G N -0.953 107.837 108.800 -0.016 0.000 2.369 62 G HA2 0.351 4.310 3.960 -0.000 0.000 0.307 62 G HA3 0.351 4.310 3.960 -0.000 0.000 0.307 62 G C -1.943 172.938 174.900 -0.032 0.000 1.327 62 G CA -0.226 44.860 45.100 -0.023 0.000 0.963 62 G HN 0.796 nan 8.290 nan 0.000 0.590 63 V N -0.605 119.293 119.914 -0.026 0.000 2.876 63 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 63 V C -0.150 175.927 176.094 -0.028 0.000 1.085 63 V CA -0.723 61.561 62.300 -0.027 0.000 0.945 63 V CB 2.028 33.854 31.823 0.005 0.000 1.017 63 V HN 1.164 nan 8.190 nan 0.000 0.428 64 V N 6.451 126.334 119.914 -0.052 0.000 2.530 64 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 64 V C 0.632 176.763 176.094 0.061 0.000 1.048 64 V CA 0.248 62.533 62.300 -0.026 0.000 0.997 64 V CB 0.782 32.558 31.823 -0.079 0.000 0.987 64 V HN 0.994 nan 8.190 nan 0.000 0.477 65 Y N 4.971 125.247 120.300 -0.040 0.000 2.090 65 Y HA -0.005 4.544 4.550 -0.000 0.000 0.274 65 Y C 1.204 177.097 175.900 -0.011 0.000 1.110 65 Y CA 2.075 60.160 58.100 -0.024 0.000 1.092 65 Y CB 0.228 38.673 38.460 -0.026 0.000 0.992 65 Y HN 0.728 nan 8.280 nan 0.000 0.479 66 N N -1.632 117.134 118.700 0.110 0.000 2.825 66 N HA 0.256 4.996 4.740 -0.000 0.000 0.253 66 N C -1.988 173.576 175.510 0.091 0.000 1.426 66 N CA -0.117 52.948 53.050 0.025 0.000 0.851 66 N CB 1.504 39.966 38.487 -0.042 0.000 1.470 66 N HN 0.042 nan 8.380 nan 0.000 0.517 67 V N -0.486 119.470 119.914 0.070 0.000 2.432 67 V HA 0.508 4.628 4.120 -0.000 0.000 0.271 67 V C 0.430 176.557 176.094 0.056 0.000 1.046 67 V CA -0.424 61.919 62.300 0.072 0.000 0.945 67 V CB 0.502 32.368 31.823 0.073 0.000 0.992 67 V HN 0.641 nan 8.190 nan 0.000 0.471 68 T N 4.274 118.863 114.554 0.059 0.000 2.728 68 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 68 T C 0.517 175.237 174.700 0.032 0.000 0.940 68 T CA 0.428 62.559 62.100 0.052 0.000 1.013 68 T CB 0.135 69.040 68.868 0.060 0.000 0.912 68 T HN 1.190 nan 8.240 nan 0.000 0.484 69 K N 3.446 123.861 120.400 0.024 0.000 11.112 69 K HA -0.199 4.121 4.320 -0.000 0.000 0.520 69 K C 0.931 177.536 176.600 0.008 0.000 0.409 69 K CA 2.331 58.626 56.287 0.013 0.000 1.888 69 K CB -1.810 30.697 32.500 0.011 0.000 0.791 69 K HN 0.613 nan 8.250 nan 0.000 1.246 70 S N -3.358 112.346 115.700 0.006 0.000 4.359 70 S HA 0.575 5.045 4.470 -0.000 0.000 0.202 70 S C 0.945 175.545 174.600 -0.000 0.000 1.078 70 S CA 0.252 58.450 58.200 -0.003 0.000 1.776 70 S CB 0.785 63.980 63.200 -0.009 0.000 0.891 70 S HN 0.404 nan 8.310 nan 0.000 0.780 71 S N -0.115 115.579 115.700 -0.010 0.000 2.506 71 S HA 0.395 4.865 4.470 -0.000 0.000 0.230 71 S C 0.095 174.700 174.600 0.007 0.000 1.066 71 S CA -0.094 58.097 58.200 -0.014 0.000 0.940 71 S CB 0.423 63.589 63.200 -0.058 0.000 0.818 71 S HN 0.376 nan 8.310 nan 0.000 0.518 72 V N 0.912 120.830 119.914 0.007 0.000 2.716 72 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 72 V C 1.111 177.221 176.094 0.026 0.000 1.053 72 V CA 0.292 62.605 62.300 0.021 0.000 0.984 72 V CB 0.833 32.667 31.823 0.018 0.000 1.021 72 V HN 0.579 nan 8.190 nan 0.000 0.467 73 G N 2.528 111.347 108.800 0.032 0.000 2.137 73 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.237 73 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.237 73 G C -0.087 174.827 174.900 0.024 0.000 1.002 73 G CA 0.081 45.196 45.100 0.024 0.000 0.702 73 G HN 1.358 nan 8.290 nan 0.000 0.515 74 V N -1.204 118.730 119.914 0.033 0.000 3.134 74 V HA 0.905 5.024 4.120 -0.000 0.000 0.313 74 V C 0.818 176.922 176.094 0.016 0.000 1.069 74 V CA -0.745 61.577 62.300 0.036 0.000 1.048 74 V CB 1.724 33.580 31.823 0.056 0.000 1.119 74 V HN 0.964 nan 8.190 nan 0.000 0.461 75 I N 0.101 120.678 120.570 0.011 0.000 2.934 75 I HA 0.746 4.916 4.170 -0.000 0.000 0.306 75 I C -0.825 175.275 176.117 -0.028 0.000 1.110 75 I CA -0.974 60.315 61.300 -0.019 0.000 1.019 75 I CB 2.245 40.222 38.000 -0.040 0.000 1.227 75 I HN 0.792 nan 8.210 nan 0.000 0.434 76 I N 2.839 123.378 120.570 -0.053 0.000 2.569 76 I HA 0.458 4.627 4.170 -0.000 0.000 0.290 76 I C -1.467 174.612 176.117 -0.064 0.000 1.088 76 I CA -0.364 60.899 61.300 -0.061 0.000 1.047 76 I CB 1.947 39.898 38.000 -0.081 0.000 1.237 76 I HN 0.695 nan 8.210 nan 0.000 0.421 77 N N 6.096 124.772 118.700 -0.041 0.000 2.499 77 N HA 0.565 5.305 4.740 -0.000 0.000 0.281 77 N C -1.649 173.835 175.510 -0.043 0.000 1.098 77 N CA -0.361 52.662 53.050 -0.045 0.000 0.979 77 N CB 1.061 39.550 38.487 0.003 0.000 1.121 77 N HN 0.405 nan 8.380 nan 0.000 0.466 78 K N -0.022 120.339 120.400 -0.064 0.000 2.578 78 K HA 0.303 4.623 4.320 -0.000 0.000 0.269 78 K C -1.273 175.273 176.600 -0.090 0.000 0.941 78 K CA -0.534 55.718 56.287 -0.058 0.000 0.847 78 K CB 0.780 33.245 32.500 -0.059 0.000 1.397 78 K HN 0.457 nan 8.250 nan 0.000 0.422 79 M N 2.026 121.575 119.600 -0.085 0.000 2.250 79 M HA 0.456 4.935 4.480 -0.000 0.000 0.344 79 M C -0.991 175.212 176.300 -0.162 0.000 1.150 79 M CA -0.664 54.546 55.300 -0.151 0.000 1.147 79 M CB 0.965 33.386 32.600 -0.298 0.000 1.498 79 M HN 0.474 nan 8.290 nan 0.000 0.461 80 V N 3.148 122.961 119.914 -0.169 0.000 2.547 80 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 80 V C 0.744 176.784 176.094 -0.090 0.000 1.040 80 V CA -0.726 61.499 62.300 -0.126 0.000 0.913 80 V CB 1.525 33.274 31.823 -0.123 0.000 0.992 80 V HN 1.021 nan 8.190 nan 0.000 0.449 81 G N 2.497 111.287 108.800 -0.018 0.000 3.008 81 G HA2 0.160 4.120 3.960 -0.000 0.000 0.272 81 G HA3 0.160 4.120 3.960 -0.000 0.000 0.272 81 G C 0.188 175.107 174.900 0.030 0.000 0.764 81 G CA -0.134 44.964 45.100 -0.003 0.000 2.029 81 G HN 0.845 nan 8.290 nan 0.000 0.587 82 N N 0.190 118.887 118.700 -0.006 0.000 2.831 82 N HA 0.294 5.034 4.740 -0.000 0.000 0.233 82 N C 1.032 176.533 175.510 -0.015 0.000 1.031 82 N CA -0.066 52.989 53.050 0.008 0.000 1.198 82 N CB 0.361 38.856 38.487 0.014 0.000 1.595 82 N HN 0.534 nan 8.380 nan 0.000 0.588 83 R N -1.200 119.280 120.500 -0.032 0.000 2.929 83 R HA 0.344 4.684 4.340 -0.000 0.000 0.259 83 R C -1.401 174.862 176.300 -0.062 0.000 1.141 83 R CA -0.792 55.289 56.100 -0.031 0.000 0.991 83 R CB 0.375 30.690 30.300 0.025 0.000 1.287 83 R HN -0.021 nan 8.270 nan 0.000 0.450 84 Y N 0.743 121.041 120.300 -0.004 0.000 2.496 84 Y HA 0.352 4.902 4.550 -0.000 0.000 0.334 84 Y C -0.370 175.518 175.900 -0.019 0.000 1.080 84 Y CA 0.234 58.328 58.100 -0.011 0.000 1.355 84 Y CB 0.833 39.288 38.460 -0.008 0.000 1.193 84 Y HN 0.379 nan 8.280 nan 0.000 0.523 85 L N 3.691 125.004 121.223 0.151 0.000 2.540 85 L HA 0.380 4.720 4.340 -0.000 0.000 0.256 85 L C -1.318 175.579 176.870 0.045 0.000 1.001 85 L CA -0.977 53.903 54.840 0.065 0.000 0.843 85 L CB 2.108 44.169 42.059 0.003 0.000 1.436 85 L HN 0.488 nan 8.230 nan 0.000 0.410 86 E N 3.397 123.600 120.200 0.005 0.000 2.166 86 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 86 E C -1.357 175.193 176.600 -0.083 0.000 1.095 86 E CA 0.255 56.635 56.400 -0.034 0.000 0.888 86 E CB 0.278 29.947 29.700 -0.051 0.000 1.041 86 E HN 0.310 nan 8.360 nan 0.000 0.414 87 K N 4.002 124.337 120.400 -0.109 0.000 2.469 87 K HA 0.554 4.874 4.320 -0.000 0.000 0.254 87 K C -0.328 176.159 176.600 -0.188 0.000 0.939 87 K CA -0.738 55.443 56.287 -0.177 0.000 0.812 87 K CB 2.057 34.421 32.500 -0.226 0.000 1.301 87 K HN 0.534 nan 8.250 nan 0.000 0.433 88 R N 0.344 120.709 120.500 -0.225 0.000 3.288 88 R HA 0.645 4.984 4.340 -0.000 0.000 0.245 88 R C -1.162 175.006 176.300 -0.220 0.000 1.436 88 R CA -1.133 54.851 56.100 -0.193 0.000 1.036 88 R CB 0.782 30.977 30.300 -0.174 0.000 1.500 88 R HN 0.306 nan 8.270 nan 0.000 0.493 89 L N 1.280 122.413 121.223 -0.149 0.000 2.643 89 L HA 0.309 4.649 4.340 -0.000 0.000 0.257 89 L C -1.968 174.863 176.870 -0.065 0.000 0.922 89 L CA -0.537 54.237 54.840 -0.111 0.000 0.909 89 L CB 2.049 44.069 42.059 -0.066 0.000 1.424 89 L HN 0.785 nan 8.230 nan 0.000 0.422 90 N N 3.511 122.186 118.700 -0.042 0.000 2.495 90 N HA 0.840 5.580 4.740 -0.000 0.000 0.280 90 N C -1.084 174.422 175.510 -0.006 0.000 1.168 90 N CA -0.441 52.596 53.050 -0.021 0.000 0.978 90 N CB 1.468 39.945 38.487 -0.017 0.000 1.191 90 N HN 0.557 nan 8.380 nan 0.000 0.497 91 L N -4.071 117.162 121.223 0.016 0.000 3.133 91 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 91 L C -0.626 176.301 176.870 0.095 0.000 1.009 91 L CA -1.267 53.602 54.840 0.048 0.000 0.982 91 L CB 0.402 42.489 42.059 0.046 0.000 1.530 91 L HN 0.838 nan 8.230 nan 0.000 0.394 92 R N -0.516 120.093 120.500 0.181 0.000 2.843 92 R HA 0.861 5.201 4.340 -0.000 0.000 0.232 92 R C 0.176 176.569 176.300 0.155 0.000 1.305 92 R CA -0.511 55.675 56.100 0.143 0.000 1.096 92 R CB 0.715 31.082 30.300 0.112 0.000 1.455 92 R HN 0.342 nan 8.270 nan 0.000 0.520 93 V N -0.048 119.914 119.914 0.080 0.000 2.427 93 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 93 V C 2.237 178.378 176.094 0.078 0.000 1.051 93 V CA 2.139 64.492 62.300 0.089 0.000 1.048 93 V CB -0.862 30.967 31.823 0.010 0.000 0.666 93 V HN 0.843 nan 8.190 nan 0.000 0.456 94 E N 0.001 120.186 120.200 -0.025 0.000 2.153 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 94 E C 2.111 178.616 176.600 -0.159 0.000 0.988 94 E CA 1.283 57.631 56.400 -0.086 0.000 0.811 94 E CB -0.238 29.358 29.700 -0.173 0.000 0.746 94 E HN 0.714 nan 8.360 nan 0.000 0.466 95 H N -0.556 118.550 119.070 0.059 0.000 2.529 95 H HA 0.090 4.646 4.556 -0.000 0.000 0.277 95 H C 0.397 175.729 175.328 0.006 0.000 0.999 95 H CA 0.533 56.592 56.048 0.019 0.000 1.256 95 H CB 0.018 29.778 29.762 -0.004 0.000 1.402 95 H HN 0.209 nan 8.280 nan 0.000 0.566 96 I N 2.258 122.882 120.570 0.090 0.000 2.474 96 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 96 I C 0.518 176.639 176.117 0.006 0.000 1.048 96 I CA -0.207 61.073 61.300 -0.033 0.000 1.383 96 I CB 0.950 38.846 38.000 -0.174 0.000 1.412 96 I HN -0.084 nan 8.210 nan 0.000 0.531 97 K N 4.069 124.437 120.400 -0.052 0.000 2.096 97 K HA 0.637 4.957 4.320 -0.000 0.000 0.263 97 K C -0.822 175.757 176.600 -0.035 0.000 1.013 97 K CA -0.946 55.388 56.287 0.078 0.000 1.218 97 K CB 0.494 33.056 32.500 0.103 0.000 1.961 97 K HN 0.497 nan 8.250 nan 0.000 0.851 98 H N -1.298 117.822 119.070 0.083 0.000 3.086 98 H HA 0.340 4.896 4.556 -0.000 0.000 0.353 98 H C -0.567 174.796 175.328 0.058 0.000 1.134 98 H CA -0.423 55.685 56.048 0.099 0.000 1.248 98 H CB 1.713 31.553 29.762 0.130 0.000 1.878 98 H HN 0.689 nan 8.280 nan 0.000 0.527 99 S N 1.320 117.115 115.700 0.158 0.000 4.323 99 S HA 0.304 4.774 4.470 -0.000 0.000 0.245 99 S C -0.280 174.368 174.600 0.079 0.000 1.102 99 S CA -1.107 57.151 58.200 0.097 0.000 1.550 99 S CB 0.585 63.821 63.200 0.059 0.000 1.359 99 S HN 0.443 nan 8.310 nan 0.000 0.725 100 K N 1.668 122.100 120.400 0.054 0.000 2.110 100 K HA 0.485 4.804 4.320 -0.000 0.000 0.260 100 K C 0.036 176.661 176.600 0.042 0.000 1.126 100 K CA 0.056 56.369 56.287 0.043 0.000 1.005 100 K CB -0.321 32.200 32.500 0.034 0.000 1.336 100 K HN 0.622 nan 8.250 nan 0.000 0.369 101 A N 3.456 126.304 122.820 0.047 0.000 2.833 101 A HA 0.315 4.635 4.320 -0.000 0.000 0.293 101 A C 1.035 178.637 177.584 0.031 0.000 1.338 101 A CA 0.091 52.153 52.037 0.042 0.000 0.959 101 A CB 0.132 19.164 19.000 0.053 0.000 1.094 101 A HN 0.753 nan 8.150 nan 0.000 0.569 102 A N -0.605 122.231 122.820 0.027 0.000 1.973 102 A HA 0.485 4.805 4.320 -0.000 0.000 0.210 102 A C 2.199 179.793 177.584 0.018 0.000 1.200 102 A CA 1.165 53.215 52.037 0.021 0.000 0.707 102 A CB -0.509 18.504 19.000 0.021 0.000 0.862 102 A HN 0.924 nan 8.150 nan 0.000 0.461 103 A N 0.195 123.026 122.820 0.018 0.000 1.898 103 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 103 A C 2.348 179.940 177.584 0.012 0.000 1.181 103 A CA 1.746 53.792 52.037 0.015 0.000 0.620 103 A CB -0.838 18.172 19.000 0.015 0.000 0.819 103 A HN 1.011 nan 8.150 nan 0.000 0.442 104 A N -0.448 122.380 122.820 0.012 0.000 2.121 104 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 104 A C 2.061 179.650 177.584 0.008 0.000 1.154 104 A CA 1.370 53.413 52.037 0.009 0.000 0.679 104 A CB -0.611 18.395 19.000 0.010 0.000 0.795 104 A HN 1.005 nan 8.150 nan 0.000 0.458 105 A N -0.703 122.123 122.820 0.010 0.000 2.259 105 A HA 0.497 4.817 4.320 -0.000 0.000 0.208 105 A C 1.986 179.574 177.584 0.007 0.000 1.201 105 A CA 0.982 53.023 52.037 0.008 0.000 0.824 105 A CB -0.586 18.419 19.000 0.010 0.000 0.838 105 A HN 0.764 nan 8.150 nan 0.000 0.485 106 A N -0.086 122.738 122.820 0.007 0.000 1.929 106 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 106 A C 2.377 179.964 177.584 0.004 0.000 1.176 106 A CA 1.509 53.549 52.037 0.006 0.000 0.628 106 A CB -0.667 18.336 19.000 0.006 0.000 0.816 106 A HN 0.900 nan 8.150 nan 0.000 0.444 107 A N -0.057 122.765 122.820 0.003 0.000 1.898 107 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 107 A C 2.431 180.016 177.584 0.001 0.000 1.181 107 A CA 1.796 53.834 52.037 0.002 0.000 0.620 107 A CB -0.876 18.125 19.000 0.001 0.000 0.819 107 A HN 0.994 nan 8.150 nan 0.000 0.442 108 A N -0.427 122.394 122.820 0.002 0.000 2.015 108 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 108 A C 2.334 179.919 177.584 0.002 0.000 1.163 108 A CA 1.702 53.740 52.037 0.002 0.000 0.646 108 A CB -0.644 18.357 19.000 0.002 0.000 0.806 108 A HN 0.927 nan 8.150 nan 0.000 0.448 109 A N -0.423 122.398 122.820 0.003 0.000 1.970 109 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 109 A C 2.371 179.956 177.584 0.002 0.000 1.170 109 A CA 1.428 53.467 52.037 0.003 0.000 0.645 109 A CB -0.667 18.336 19.000 0.004 0.000 0.816 109 A HN 0.871 nan 8.150 nan 0.000 0.447 110 A N -0.097 122.725 122.820 0.002 0.000 1.968 110 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 110 A C 2.297 179.881 177.584 0.001 0.000 1.169 110 A CA 1.460 53.498 52.037 0.002 0.000 0.638 110 A CB -0.754 18.247 19.000 0.001 0.000 0.812 110 A HN 0.986 nan 8.150 nan 0.000 0.446 111 A N -0.423 122.398 122.820 0.001 0.000 2.216 111 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 111 A C 1.507 179.092 177.584 0.000 0.000 1.160 111 A CA 0.969 53.006 52.037 0.000 0.000 0.725 111 A CB -0.682 18.318 19.000 -0.000 0.000 0.784 111 A HN 0.995 nan 8.150 nan 0.000 0.472 112 A N -0.507 122.313 122.820 0.001 0.000 3.118 112 A HA 0.653 4.973 4.320 -0.000 0.000 0.256 112 A C 1.085 178.669 177.584 0.001 0.000 1.667 112 A CA 0.506 52.543 52.037 0.001 0.000 1.338 112 A CB -0.786 18.214 19.000 0.001 0.000 1.127 112 A HN 0.733 nan 8.150 nan 0.000 0.634 113 A N 0.672 123.492 122.820 0.000 0.000 2.083 113 A HA 0.584 4.903 4.320 -0.000 0.000 0.209 113 A C 2.103 179.687 177.584 0.000 0.000 1.969 113 A CA 0.914 52.951 52.037 0.000 0.000 0.933 113 A CB -0.936 18.065 19.000 0.000 0.000 1.304 113 A HN 1.151 nan 8.150 nan 0.000 0.621 114 A N 0.017 122.837 122.820 -0.000 0.000 1.969 114 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 114 A C 2.147 179.731 177.584 -0.000 0.000 1.169 114 A CA 1.805 53.842 52.037 -0.000 0.000 0.635 114 A CB -0.856 18.144 19.000 -0.000 0.000 0.810 114 A HN 1.218 nan 8.150 nan 0.000 0.445 115 A N -0.649 122.171 122.820 -0.000 0.000 2.239 115 A HA 0.423 4.743 4.320 -0.000 0.000 0.209 115 A C 1.698 179.282 177.584 -0.000 0.000 1.171 115 A CA 0.994 53.031 52.037 -0.000 0.000 0.768 115 A CB -0.639 18.360 19.000 -0.000 0.000 0.790 115 A HN 0.945 nan 8.150 nan 0.000 0.478 116 A N -0.696 122.124 122.820 0.000 0.000 2.370 116 A HA 0.654 4.974 4.320 -0.000 0.000 0.238 116 A C 1.158 178.742 177.584 0.000 0.000 1.289 116 A CA 0.485 52.522 52.037 0.000 0.000 0.885 116 A CB -0.753 18.247 19.000 0.000 0.000 0.961 116 A HN 0.744 nan 8.150 nan 0.000 0.499 117 A N 0.000 122.820 122.820 0.000 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.037 52.037 0.000 0.000 0.836 117 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486