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 3fkc_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKLISATDIQ YSGSLLNSLN EQRGHGLFCD VTVIVEDRKF RAHKNILSAS DATA SEQUENCE STYFHQLFSV AGQVVELSFI RAEIFAEILN YIYSSKIVRV RSDLLDELIK DATA SEQUENCE SGQLLGVKFI AAL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.297 176.300 -0.005 0.000 0.893 4 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 4 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 5 K N 1.527 121.923 120.400 -0.006 0.000 2.234 5 K HA 0.706 5.025 4.320 -0.001 0.000 0.282 5 K C -0.730 175.866 176.600 -0.008 0.000 1.039 5 K CA -0.267 56.016 56.287 -0.006 0.000 0.928 5 K CB 1.348 33.844 32.500 -0.006 0.000 1.039 5 K HN 0.320 nan 8.250 nan 0.000 0.470 6 L N 4.836 126.054 121.223 -0.008 0.000 2.341 6 L HA 0.530 4.870 4.340 -0.001 0.000 0.278 6 L C -0.393 176.470 176.870 -0.010 0.000 1.005 6 L CA -0.839 53.995 54.840 -0.009 0.000 0.818 6 L CB 1.266 43.319 42.059 -0.009 0.000 1.259 6 L HN 0.465 nan 8.230 nan 0.000 0.418 7 I N 1.735 122.298 120.570 -0.012 0.000 2.404 7 I HA 0.426 4.596 4.170 -0.001 0.000 0.293 7 I C -0.226 175.881 176.117 -0.017 0.000 0.992 7 I CA -0.079 61.212 61.300 -0.014 0.000 1.149 7 I CB 2.067 40.059 38.000 -0.014 0.000 1.315 7 I HN 0.538 nan 8.210 nan 0.000 0.446 8 S N 3.963 119.653 115.700 -0.016 0.000 2.542 8 S HA 0.921 5.391 4.470 -0.001 0.000 0.293 8 S C -0.812 173.776 174.600 -0.020 0.000 1.089 8 S CA -0.686 57.503 58.200 -0.019 0.000 0.961 8 S CB 2.221 65.411 63.200 -0.017 0.000 1.062 8 S HN 0.754 nan 8.310 nan 0.000 0.483 9 A N 1.547 124.352 122.820 -0.025 0.000 2.566 9 A HA 0.777 5.096 4.320 -0.001 0.000 0.297 9 A C -0.945 176.620 177.584 -0.031 0.000 1.059 9 A CA -0.693 51.330 52.037 -0.025 0.000 0.691 9 A CB 1.544 20.528 19.000 -0.026 0.000 1.282 9 A HN 0.564 nan 8.150 nan 0.000 0.401 10 T N 1.493 116.032 114.554 -0.023 0.000 2.841 10 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 10 T C -1.399 173.294 174.700 -0.012 0.000 0.991 10 T CA -0.213 61.874 62.100 -0.022 0.000 0.966 10 T CB 1.416 70.278 68.868 -0.011 0.000 0.962 10 T HN 0.623 nan 8.240 nan 0.000 0.438 11 D N 3.087 123.480 120.400 -0.012 0.000 2.428 11 D HA 0.176 4.816 4.640 -0.001 0.000 0.221 11 D C 1.432 177.767 176.300 0.058 0.000 1.123 11 D CA -0.957 53.055 54.000 0.019 0.000 0.869 11 D CB 0.347 41.155 40.800 0.012 0.000 1.032 11 D HN 0.623 nan 8.370 nan 0.000 0.506 12 I N 0.413 121.008 120.570 0.041 0.000 3.001 12 I HA -0.093 4.077 4.170 -0.001 0.000 0.268 12 I C 1.104 177.249 176.117 0.047 0.000 1.267 12 I CA 0.485 61.809 61.300 0.040 0.000 1.472 12 I CB 0.070 38.083 38.000 0.021 0.000 1.089 12 I HN 0.188 nan 8.210 nan 0.000 0.468 13 Q N 0.168 120.003 119.800 0.059 0.000 2.424 13 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 13 Q C 1.761 177.798 176.000 0.062 0.000 0.933 13 Q CA 0.797 56.628 55.803 0.047 0.000 0.929 13 Q CB -0.277 28.487 28.738 0.043 0.000 1.037 13 Q HN 0.669 nan 8.270 nan 0.000 0.511 14 Y N 2.394 122.682 120.300 -0.019 0.000 2.114 14 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 14 Y C 2.621 178.504 175.900 -0.028 0.000 1.143 14 Y CA 2.006 60.093 58.100 -0.022 0.000 1.135 14 Y CB -0.337 38.109 38.460 -0.023 0.000 0.980 14 Y HN 0.164 nan 8.280 nan 0.000 0.499 15 S N -0.615 115.040 115.700 -0.076 0.000 2.402 15 S HA -0.076 4.393 4.470 -0.001 0.000 0.229 15 S C 2.296 176.770 174.600 -0.210 0.000 1.021 15 S CA 0.927 59.015 58.200 -0.187 0.000 0.974 15 S CB -1.363 61.825 63.200 -0.020 0.000 0.800 15 S HN 0.552 nan 8.310 nan 0.000 0.484 16 G N 1.199 109.916 108.800 -0.138 0.000 2.421 16 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 16 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 16 G C 1.639 176.462 174.900 -0.129 0.000 1.171 16 G CA 0.969 45.998 45.100 -0.118 0.000 0.775 16 G HN 0.597 nan 8.290 nan 0.000 0.543 17 S N -0.078 115.535 115.700 -0.145 0.000 2.368 17 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 17 S C 2.345 176.834 174.600 -0.185 0.000 1.030 17 S CA 1.473 59.595 58.200 -0.131 0.000 0.999 17 S CB -0.308 62.829 63.200 -0.105 0.000 0.844 17 S HN 0.268 nan 8.310 nan 0.000 0.459 18 L N 1.671 122.687 121.223 -0.345 0.000 1.994 18 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 18 L C 2.173 178.927 176.870 -0.192 0.000 1.071 18 L CA 1.801 56.429 54.840 -0.354 0.000 0.745 18 L CB -0.800 40.898 42.059 -0.602 0.000 0.892 18 L HN 0.392 nan 8.230 nan 0.000 0.431 19 L N -0.150 120.965 121.223 -0.180 0.000 2.042 19 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 19 L C 2.425 179.280 176.870 -0.025 0.000 1.076 19 L CA 1.824 56.599 54.840 -0.108 0.000 0.749 19 L CB -0.733 41.248 42.059 -0.130 0.000 0.893 19 L HN 0.514 nan 8.230 nan 0.000 0.432 20 N N -0.582 118.094 118.700 -0.039 0.000 2.120 20 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 20 N C 1.833 177.357 175.510 0.024 0.000 1.024 20 N CA 1.693 54.742 53.050 -0.002 0.000 0.852 20 N CB 0.039 38.517 38.487 -0.015 0.000 1.003 20 N HN 0.106 nan 8.380 nan 0.000 0.424 21 S N -0.089 115.613 115.700 0.004 0.000 2.383 21 S HA 0.008 4.478 4.470 -0.001 0.000 0.227 21 S C 1.855 176.504 174.600 0.083 0.000 1.026 21 S CA 0.701 58.922 58.200 0.034 0.000 0.981 21 S CB -0.279 62.924 63.200 0.005 0.000 0.818 21 S HN 0.313 nan 8.310 nan 0.000 0.472 22 L N 1.534 122.804 121.223 0.079 0.000 2.083 22 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 22 L C 2.413 179.474 176.870 0.319 0.000 1.083 22 L CA 1.067 56.009 54.840 0.170 0.000 0.752 22 L CB -0.557 41.563 42.059 0.102 0.000 0.899 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 N N 0.206 119.061 118.700 0.259 0.000 2.188 23 N HA -0.189 4.550 4.740 -0.001 0.000 0.184 23 N C 1.728 177.251 175.510 0.022 0.000 1.018 23 N CA 1.291 54.411 53.050 0.118 0.000 0.858 23 N CB 0.087 38.643 38.487 0.114 0.000 0.989 23 N HN 0.299 nan 8.380 nan 0.000 0.426 24 E N -0.023 120.214 120.200 0.062 0.000 2.051 24 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 24 E C 1.999 178.673 176.600 0.123 0.000 0.991 24 E CA 1.050 57.483 56.400 0.057 0.000 0.799 24 E CB -0.132 29.625 29.700 0.096 0.000 0.748 24 E HN 0.534 nan 8.360 nan 0.000 0.449 25 Q N 0.407 120.326 119.800 0.198 0.000 2.077 25 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 25 Q C 2.308 178.409 176.000 0.168 0.000 0.989 25 Q CA 1.461 57.423 55.803 0.265 0.000 0.853 25 Q CB -0.241 28.727 28.738 0.384 0.000 0.907 25 Q HN 0.148 nan 8.270 nan 0.000 0.418 26 R N 0.243 120.798 120.500 0.091 0.000 2.091 26 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 26 R C 2.267 178.478 176.300 -0.148 0.000 1.136 26 R CA 1.563 57.578 56.100 -0.140 0.000 0.959 26 R CB -0.582 29.446 30.300 -0.455 0.000 0.856 26 R HN 0.358 nan 8.270 nan 0.000 0.437 27 G N -0.700 108.007 108.800 -0.155 0.000 2.475 27 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 27 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 27 G C 0.784 175.535 174.900 -0.248 0.000 1.125 27 G CA 1.294 46.264 45.100 -0.217 0.000 0.755 27 G HN 0.532 nan 8.290 nan 0.000 0.565 28 H N -0.761 118.273 119.070 -0.060 0.000 2.553 28 H HA 0.335 4.891 4.556 -0.001 0.000 0.265 28 H C 2.122 177.395 175.328 -0.091 0.000 0.964 28 H CA 0.272 56.278 56.048 -0.069 0.000 1.156 28 H CB 0.477 30.198 29.762 -0.068 0.000 1.411 28 H HN 0.409 nan 8.280 nan 0.000 0.558 29 G N 0.945 109.742 108.800 -0.005 0.000 2.155 29 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.257 29 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.257 29 G C 0.076 174.928 174.900 -0.080 0.000 0.983 29 G CA 0.220 45.281 45.100 -0.066 0.000 0.676 29 G HN 0.290 nan 8.290 nan 0.000 0.528 30 L N -0.113 121.080 121.223 -0.050 0.000 2.410 30 L HA 0.611 4.951 4.340 -0.001 0.000 0.273 30 L C 1.260 178.069 176.870 -0.100 0.000 1.152 30 L CA 0.573 55.264 54.840 -0.247 0.000 0.855 30 L CB -0.453 41.424 42.059 -0.304 0.000 1.129 30 L HN 0.602 nan 8.230 nan 0.000 0.463 31 F N 1.667 121.683 119.950 0.110 0.000 2.935 31 F HA -0.296 4.231 4.527 -0.001 0.000 0.317 31 F C 1.085 176.968 175.800 0.138 0.000 0.699 31 F CA 0.541 58.630 58.000 0.148 0.000 1.127 31 F CB -2.677 36.444 39.000 0.201 0.000 1.491 31 F HN 0.439 nan 8.300 nan 0.000 0.337 32 C N 2.607 121.933 119.300 0.043 0.000 2.629 32 C HA 0.324 4.784 4.460 -0.001 0.000 0.410 32 C C 1.410 176.374 174.990 -0.044 0.000 1.339 32 C CA 0.178 59.111 59.018 -0.141 0.000 1.810 32 C CB -0.029 27.563 27.740 -0.247 0.000 2.549 32 C HN 0.479 nan 8.230 nan 0.000 0.589 33 D N 1.333 121.705 120.400 -0.047 0.000 2.479 33 D HA 0.243 4.882 4.640 -0.001 0.000 0.218 33 D C -0.119 176.111 176.300 -0.115 0.000 1.177 33 D CA 0.074 54.041 54.000 -0.054 0.000 0.830 33 D CB 0.074 40.853 40.800 -0.035 0.000 1.014 33 D HN 0.325 nan 8.370 nan 0.000 0.503 34 V N -0.353 119.488 119.914 -0.121 0.000 3.012 34 V HA 0.571 4.691 4.120 -0.001 0.000 0.307 34 V C -1.483 174.598 176.094 -0.022 0.000 1.166 34 V CA -0.306 61.933 62.300 -0.101 0.000 0.974 34 V CB 2.383 34.071 31.823 -0.225 0.000 1.040 34 V HN 0.113 nan 8.190 nan 0.000 0.428 35 T N 4.682 119.254 114.554 0.030 0.000 2.812 35 T HA 0.599 4.948 4.350 -0.001 0.000 0.282 35 T C -0.824 173.951 174.700 0.126 0.000 0.990 35 T CA -0.335 61.808 62.100 0.072 0.000 0.960 35 T CB 1.480 70.374 68.868 0.043 0.000 0.948 35 T HN 0.557 nan 8.240 nan 0.000 0.438 36 V N 4.994 125.023 119.914 0.192 0.000 2.347 36 V HA 0.447 4.567 4.120 -0.001 0.000 0.280 36 V C 0.017 176.223 176.094 0.187 0.000 1.021 36 V CA -0.789 61.621 62.300 0.184 0.000 0.847 36 V CB 0.939 32.865 31.823 0.172 0.000 0.990 36 V HN 0.801 nan 8.190 nan 0.000 0.444 37 I N 5.358 125.985 120.570 0.095 0.000 2.315 37 I HA 0.451 4.620 4.170 -0.001 0.000 0.291 37 I C -0.579 175.555 176.117 0.029 0.000 1.006 37 I CA -0.441 60.905 61.300 0.076 0.000 1.265 37 I CB 1.605 39.626 38.000 0.034 0.000 1.387 37 I HN 0.301 nan 8.210 nan 0.000 0.475 38 V N 6.079 126.052 119.914 0.099 0.000 2.447 38 V HA 0.298 4.417 4.120 -0.001 0.000 0.292 38 V C 0.274 176.424 176.094 0.094 0.000 1.021 38 V CA -0.547 61.786 62.300 0.055 0.000 0.850 38 V CB 0.876 32.728 31.823 0.048 0.000 1.005 38 V HN 0.959 nan 8.190 nan 0.000 0.426 39 E N 2.668 122.883 120.200 0.025 0.000 3.287 39 E HA -0.324 4.026 4.350 -0.001 0.000 0.405 39 E C 0.243 176.856 176.600 0.021 0.000 1.541 39 E CA 1.839 58.252 56.400 0.021 0.000 1.405 39 E CB -0.506 29.220 29.700 0.044 0.000 1.576 39 E HN 1.006 nan 8.360 nan 0.000 0.474 40 D N 1.953 122.368 120.400 0.026 0.000 2.427 40 D HA 0.159 4.799 4.640 -0.001 0.000 0.224 40 D C 0.055 176.342 176.300 -0.021 0.000 1.157 40 D CA 0.245 54.246 54.000 0.002 0.000 0.828 40 D CB 0.075 40.876 40.800 0.000 0.000 0.974 40 D HN 0.145 nan 8.370 nan 0.000 0.498 41 R N -0.112 120.379 120.500 -0.015 0.000 2.744 41 R HA 0.535 4.874 4.340 -0.001 0.000 0.279 41 R C -0.502 175.713 176.300 -0.142 0.000 0.977 41 R CA -0.811 55.209 56.100 -0.133 0.000 0.906 41 R CB 2.328 32.511 30.300 -0.195 0.000 1.197 41 R HN -0.132 nan 8.270 nan 0.000 0.463 42 K N 2.256 122.491 120.400 -0.275 0.000 2.292 42 K HA 0.418 4.737 4.320 -0.001 0.000 0.257 42 K C -1.200 175.215 176.600 -0.309 0.000 0.940 42 K CA -0.440 55.759 56.287 -0.146 0.000 0.811 42 K CB 1.523 33.974 32.500 -0.082 0.000 1.120 42 K HN 0.300 nan 8.250 nan 0.000 0.428 43 F N 1.895 121.893 119.950 0.080 0.000 2.449 43 F HA 0.413 4.939 4.527 -0.001 0.000 0.342 43 F C 0.520 176.351 175.800 0.051 0.000 1.127 43 F CA -0.937 57.126 58.000 0.104 0.000 0.975 43 F CB 1.492 40.662 39.000 0.283 0.000 1.146 43 F HN 0.170 nan 8.300 nan 0.000 0.444 44 R N 2.244 122.813 120.500 0.114 0.000 2.410 44 R HA 0.845 5.185 4.340 -0.001 0.000 0.288 44 R C -0.471 175.804 176.300 -0.041 0.000 1.051 44 R CA -0.529 55.578 56.100 0.010 0.000 1.021 44 R CB 1.368 31.630 30.300 -0.063 0.000 1.032 44 R HN 0.796 nan 8.270 nan 0.000 0.481 45 A N 1.760 124.524 122.820 -0.094 0.000 2.557 45 A HA 0.472 4.792 4.320 -0.001 0.000 0.292 45 A C -1.650 175.811 177.584 -0.204 0.000 1.139 45 A CA -0.886 51.076 52.037 -0.124 0.000 0.665 45 A CB 1.111 20.174 19.000 0.106 0.000 1.285 45 A HN 0.817 nan 8.150 nan 0.000 0.433 46 H N 0.742 119.914 119.070 0.171 0.000 2.476 46 H HA 0.406 4.961 4.556 -0.001 0.000 0.328 46 H C 0.716 176.032 175.328 -0.019 0.000 1.073 46 H CA -0.539 55.560 56.048 0.084 0.000 1.229 46 H CB 1.651 31.506 29.762 0.154 0.000 1.432 46 H HN 0.658 nan 8.280 nan 0.000 0.477 47 K N 1.839 122.195 120.400 -0.073 0.000 2.097 47 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 47 K C 1.743 178.346 176.600 0.006 0.000 1.049 47 K CA 1.496 57.618 56.287 -0.275 0.000 0.933 47 K CB 0.063 32.222 32.500 -0.569 0.000 0.717 47 K HN 0.659 nan 8.250 nan 0.000 0.442 48 N N 1.605 120.325 118.700 0.033 0.000 2.104 48 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 48 N C 1.560 177.109 175.510 0.066 0.000 1.024 48 N CA 1.476 54.558 53.050 0.053 0.000 0.853 48 N CB -0.432 38.063 38.487 0.013 0.000 1.008 48 N HN 0.076 nan 8.380 nan 0.000 0.424 49 I N 0.235 120.833 120.570 0.046 0.000 2.233 49 I HA -0.079 4.090 4.170 -0.001 0.000 0.243 49 I C 2.148 178.285 176.117 0.033 0.000 1.093 49 I CA 0.521 61.798 61.300 -0.038 0.000 1.380 49 I CB -1.154 36.730 38.000 -0.194 0.000 1.067 49 I HN 0.056 nan 8.210 nan 0.000 0.413 50 L N 0.428 121.723 121.223 0.121 0.000 2.046 50 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 50 L C 2.816 179.896 176.870 0.350 0.000 1.077 50 L CA 1.651 56.613 54.840 0.205 0.000 0.747 50 L CB -1.104 40.971 42.059 0.027 0.000 0.896 50 L HN 0.183 nan 8.230 nan 0.000 0.432 51 S N -0.994 114.934 115.700 0.379 0.000 2.382 51 S HA -0.185 4.285 4.470 -0.001 0.000 0.228 51 S C 2.147 176.937 174.600 0.317 0.000 1.027 51 S CA 1.190 59.627 58.200 0.396 0.000 0.991 51 S CB -0.178 63.244 63.200 0.369 0.000 0.823 51 S HN 0.444 nan 8.310 nan 0.000 0.469 52 A N 0.080 123.023 122.820 0.205 0.000 1.969 52 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 52 A C 2.226 179.874 177.584 0.107 0.000 1.169 52 A CA 1.805 53.916 52.037 0.124 0.000 0.635 52 A CB -0.516 18.517 19.000 0.055 0.000 0.810 52 A HN 0.549 nan 8.150 nan 0.000 0.445 53 S N -1.488 114.294 115.700 0.138 0.000 2.523 53 S HA 0.233 4.703 4.470 -0.001 0.000 0.217 53 S C 0.519 175.244 174.600 0.208 0.000 0.996 53 S CA 0.416 58.700 58.200 0.139 0.000 0.921 53 S CB 0.194 63.443 63.200 0.083 0.000 0.829 53 S HN 0.464 nan 8.310 nan 0.000 0.495 54 S N 1.399 117.255 115.700 0.260 0.000 2.672 54 S HA 0.322 4.791 4.470 -0.001 0.000 0.291 54 S C 1.035 175.766 174.600 0.218 0.000 1.145 54 S CA -0.260 58.099 58.200 0.266 0.000 1.013 54 S CB 1.340 64.802 63.200 0.438 0.000 1.017 54 S HN 0.287 nan 8.310 nan 0.000 0.487 55 T N 2.891 117.530 114.554 0.141 0.000 2.833 55 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 55 T C 1.505 176.278 174.700 0.120 0.000 1.054 55 T CA 1.290 63.459 62.100 0.115 0.000 1.135 55 T CB -0.701 68.205 68.868 0.064 0.000 0.869 55 T HN 0.722 nan 8.240 nan 0.000 0.466 56 Y N 1.243 121.511 120.300 -0.054 0.000 2.114 56 Y HA 0.004 4.553 4.550 -0.001 0.000 0.284 56 Y C 1.903 177.686 175.900 -0.195 0.000 1.143 56 Y CA 1.161 59.158 58.100 -0.172 0.000 1.135 56 Y CB -0.584 37.675 38.460 -0.334 0.000 0.980 56 Y HN 0.195 nan 8.280 nan 0.000 0.499 57 F N -0.753 119.164 119.950 -0.054 0.000 2.234 57 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 57 F C 2.534 178.128 175.800 -0.343 0.000 1.087 57 F CA 1.749 59.511 58.000 -0.397 0.000 1.340 57 F CB -1.254 37.638 39.000 -0.179 0.000 1.031 57 F HN 0.254 nan 8.300 nan 0.000 0.500 58 H N -0.229 118.869 119.070 0.048 0.000 2.319 58 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 58 H C 2.538 177.851 175.328 -0.025 0.000 1.092 58 H CA 2.514 58.597 56.048 0.058 0.000 1.302 58 H CB -0.307 29.495 29.762 0.066 0.000 1.373 58 H HN 0.125 nan 8.280 nan 0.000 0.497 59 Q N -0.184 119.575 119.800 -0.068 0.000 2.050 59 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 59 Q C 2.529 178.378 176.000 -0.252 0.000 0.980 59 Q CA 1.510 57.214 55.803 -0.166 0.000 0.840 59 Q CB -0.926 27.707 28.738 -0.176 0.000 0.898 59 Q HN 0.616 nan 8.270 nan 0.000 0.424 60 L N -0.275 120.702 121.223 -0.410 0.000 2.046 60 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 60 L C 1.915 178.704 176.870 -0.136 0.000 1.077 60 L CA 1.945 56.552 54.840 -0.389 0.000 0.747 60 L CB -0.662 41.046 42.059 -0.585 0.000 0.896 60 L HN 0.455 nan 8.230 nan 0.000 0.432 61 F N -0.820 119.117 119.950 -0.021 0.000 2.804 61 F HA 0.100 4.626 4.527 -0.001 0.000 0.303 61 F C 2.501 178.261 175.800 -0.067 0.000 1.154 61 F CA 0.429 58.418 58.000 -0.020 0.000 1.401 61 F CB -1.583 37.422 39.000 0.008 0.000 1.106 61 F HN 0.257 nan 8.300 nan 0.000 0.568 62 S N -1.371 114.351 115.700 0.037 0.000 2.428 62 S HA 0.010 4.479 4.470 -0.001 0.000 0.230 62 S C 0.777 175.389 174.600 0.021 0.000 1.014 62 S CA 0.187 58.379 58.200 -0.012 0.000 0.957 62 S CB -0.627 62.527 63.200 -0.076 0.000 0.784 62 S HN -0.039 nan 8.310 nan 0.000 0.499 63 V N 2.659 122.598 119.914 0.041 0.000 2.509 63 V HA 0.660 4.780 4.120 -0.001 0.000 0.284 63 V C 0.901 177.044 176.094 0.081 0.000 1.047 63 V CA -0.748 61.581 62.300 0.047 0.000 0.952 63 V CB 0.648 32.492 31.823 0.035 0.000 0.988 63 V HN 0.614 nan 8.190 nan 0.000 0.469 64 A N 3.412 126.264 122.820 0.053 0.000 2.547 64 A HA 0.573 4.893 4.320 -0.001 0.000 0.233 64 A C 0.731 178.355 177.584 0.067 0.000 1.067 64 A CA 0.737 52.803 52.037 0.048 0.000 0.763 64 A CB -0.182 18.834 19.000 0.028 0.000 1.007 64 A HN 1.975 nan 8.150 nan 0.000 0.506 65 G N 0.178 109.012 108.800 0.057 0.000 2.282 65 G HA2 0.357 4.317 3.960 -0.001 0.000 0.274 65 G HA3 0.357 4.317 3.960 -0.001 0.000 0.274 65 G C -0.500 174.428 174.900 0.047 0.000 1.718 65 G CA -0.268 44.871 45.100 0.065 0.000 0.927 65 G HN 0.670 nan 8.290 nan 0.000 0.733 66 Q N -0.780 119.039 119.800 0.030 0.000 2.281 66 Q HA 0.372 4.712 4.340 -0.001 0.000 0.215 66 Q C 0.520 176.539 176.000 0.032 0.000 0.867 66 Q CA 0.400 56.205 55.803 0.004 0.000 0.940 66 Q CB 1.690 30.423 28.738 -0.007 0.000 1.111 66 Q HN 0.404 nan 8.270 nan 0.000 0.513 67 V N 1.337 121.290 119.914 0.065 0.000 2.638 67 V HA 0.476 4.595 4.120 -0.001 0.000 0.306 67 V C -0.564 175.603 176.094 0.122 0.000 1.052 67 V CA -0.998 61.351 62.300 0.081 0.000 0.885 67 V CB 1.843 33.697 31.823 0.051 0.000 0.999 67 V HN 0.003 nan 8.190 nan 0.000 0.424 68 V N 1.198 121.206 119.914 0.158 0.000 2.823 68 V HA 0.761 4.881 4.120 -0.001 0.000 0.312 68 V C -0.707 175.459 176.094 0.120 0.000 1.072 68 V CA -0.621 61.787 62.300 0.180 0.000 0.937 68 V CB 2.287 34.296 31.823 0.311 0.000 1.013 68 V HN 0.853 nan 8.190 nan 0.000 0.430 69 E N 3.723 123.969 120.200 0.078 0.000 2.176 69 E HA 0.594 4.943 4.350 -0.001 0.000 0.267 69 E C -1.414 175.167 176.600 -0.032 0.000 0.893 69 E CA -0.622 55.785 56.400 0.011 0.000 0.761 69 E CB 2.789 32.483 29.700 -0.010 0.000 1.133 69 E HN 0.653 nan 8.360 nan 0.000 0.409 70 L N 2.247 123.406 121.223 -0.106 0.000 2.307 70 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 70 L C 0.358 177.086 176.870 -0.237 0.000 1.023 70 L CA -0.656 54.074 54.840 -0.184 0.000 0.810 70 L CB 1.580 43.475 42.059 -0.275 0.000 1.231 70 L HN 0.537 nan 8.230 nan 0.000 0.423 71 S N 0.938 116.422 115.700 -0.360 0.000 2.690 71 S HA 0.682 5.152 4.470 -0.001 0.000 0.291 71 S C 0.093 174.383 174.600 -0.516 0.000 1.138 71 S CA -0.485 57.342 58.200 -0.622 0.000 1.013 71 S CB 1.485 63.998 63.200 -1.145 0.000 1.053 71 S HN 0.591 nan 8.310 nan 0.000 0.539 72 F N -2.174 117.742 119.950 -0.056 0.000 2.699 72 F HA -0.146 4.381 4.527 0.000 0.000 0.343 72 F C -0.091 175.681 175.800 -0.047 0.000 0.633 72 F CA 0.067 58.035 58.000 -0.053 0.000 1.365 72 F CB -2.389 36.568 39.000 -0.072 0.000 1.795 72 F HN 0.538 nan 8.300 nan 0.000 0.304 73 I N 0.318 120.927 120.570 0.065 0.000 2.499 73 I HA 0.344 4.514 4.170 -0.001 0.000 0.288 73 I C 0.527 176.681 176.117 0.061 0.000 1.048 73 I CA -0.782 60.555 61.300 0.061 0.000 1.062 73 I CB 1.909 39.937 38.000 0.047 0.000 1.238 73 I HN -0.102 nan 8.210 nan 0.000 0.426 74 R N 3.141 123.692 120.500 0.084 0.000 2.594 74 R HA 0.351 4.691 4.340 -0.001 0.000 0.272 74 R C 1.159 177.549 176.300 0.150 0.000 1.074 74 R CA 0.008 56.165 56.100 0.096 0.000 1.105 74 R CB 0.947 31.297 30.300 0.084 0.000 1.008 74 R HN 0.839 nan 8.270 nan 0.000 0.472 75 A N 2.642 125.572 122.820 0.184 0.000 1.908 75 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 75 A C 1.927 179.712 177.584 0.336 0.000 1.181 75 A CA 1.992 54.225 52.037 0.327 0.000 0.627 75 A CB -0.517 18.677 19.000 0.324 0.000 0.818 75 A HN 0.933 nan 8.150 nan 0.000 0.445 76 E N -0.520 119.810 120.200 0.216 0.000 2.208 76 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 76 E C 1.646 178.324 176.600 0.129 0.000 0.988 76 E CA 1.046 57.551 56.400 0.176 0.000 0.828 76 E CB -0.256 29.515 29.700 0.119 0.000 0.763 76 E HN 0.478 nan 8.360 nan 0.000 0.478 77 I N 0.730 121.372 120.570 0.121 0.000 2.233 77 I HA -0.153 4.016 4.170 -0.001 0.000 0.243 77 I C 2.308 178.471 176.117 0.076 0.000 1.093 77 I CA 0.958 62.310 61.300 0.087 0.000 1.380 77 I CB -1.177 36.873 38.000 0.083 0.000 1.067 77 I HN 0.142 nan 8.210 nan 0.000 0.413 78 F N 2.300 122.216 119.950 -0.056 0.000 2.126 78 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 78 F C 2.529 178.164 175.800 -0.276 0.000 1.096 78 F CA 1.485 59.378 58.000 -0.179 0.000 1.255 78 F CB -0.339 38.483 39.000 -0.297 0.000 0.997 78 F HN 0.054 nan 8.300 nan 0.000 0.479 79 A N -0.296 122.396 122.820 -0.212 0.000 1.917 79 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 79 A C 2.096 179.611 177.584 -0.115 0.000 1.182 79 A CA 2.054 54.023 52.037 -0.113 0.000 0.633 79 A CB -0.924 18.223 19.000 0.244 0.000 0.819 79 A HN 0.440 nan 8.150 nan 0.000 0.448 80 E N -0.089 120.078 120.200 -0.056 0.000 2.107 80 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 80 E C 1.789 178.377 176.600 -0.021 0.000 0.982 80 E CA 0.762 57.156 56.400 -0.010 0.000 0.809 80 E CB -0.266 29.448 29.700 0.024 0.000 0.756 80 E HN 0.508 nan 8.360 nan 0.000 0.459 81 I N 0.426 120.929 120.570 -0.111 0.000 2.208 81 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 81 I C 2.260 178.325 176.117 -0.086 0.000 1.097 81 I CA 1.111 62.362 61.300 -0.081 0.000 1.363 81 I CB -0.539 37.382 38.000 -0.130 0.000 1.051 81 I HN 0.258 nan 8.210 nan 0.000 0.413 82 L N 0.291 121.303 121.223 -0.353 0.000 2.093 82 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 82 L C 2.239 179.155 176.870 0.078 0.000 1.085 82 L CA 1.116 55.851 54.840 -0.175 0.000 0.755 82 L CB -0.566 41.279 42.059 -0.357 0.000 0.904 82 L HN 0.313 nan 8.230 nan 0.000 0.435 83 N N -0.445 118.273 118.700 0.030 0.000 2.104 83 N HA -0.264 4.476 4.740 -0.001 0.000 0.190 83 N C 1.679 177.257 175.510 0.114 0.000 1.024 83 N CA 1.420 54.519 53.050 0.083 0.000 0.853 83 N CB -0.492 38.034 38.487 0.064 0.000 1.008 83 N HN 0.361 nan 8.380 nan 0.000 0.424 84 Y N 1.584 121.901 120.300 0.028 0.000 2.145 84 Y HA -0.071 4.479 4.550 -0.001 0.000 0.286 84 Y C 2.204 178.110 175.900 0.010 0.000 1.145 84 Y CA 1.372 59.487 58.100 0.025 0.000 1.148 84 Y CB -0.526 37.962 38.460 0.047 0.000 0.981 84 Y HN -0.028 nan 8.280 nan 0.000 0.507 85 I N -0.783 119.731 120.570 -0.092 0.000 2.335 85 I HA -0.333 3.836 4.170 -0.001 0.000 0.251 85 I C 1.040 176.932 176.117 -0.375 0.000 1.129 85 I CA 1.511 62.665 61.300 -0.244 0.000 1.402 85 I CB -0.334 37.654 38.000 -0.020 0.000 1.069 85 I HN 0.246 nan 8.210 nan 0.000 0.424 86 Y N -0.679 119.533 120.300 -0.147 0.000 2.524 86 Y HA 0.056 4.606 4.550 -0.001 0.000 0.266 86 Y C 1.843 177.668 175.900 -0.126 0.000 1.180 86 Y CA 0.250 58.290 58.100 -0.101 0.000 1.244 86 Y CB 0.328 38.769 38.460 -0.030 0.000 1.125 86 Y HN 0.163 nan 8.280 nan 0.000 0.524 87 S N -3.255 112.374 115.700 -0.117 0.000 2.546 87 S HA 0.078 4.547 4.470 -0.001 0.000 0.282 87 S C 1.073 175.550 174.600 -0.206 0.000 1.074 87 S CA 0.339 58.471 58.200 -0.114 0.000 1.254 87 S CB -0.268 62.912 63.200 -0.033 0.000 1.103 87 S HN 0.408 nan 8.310 nan 0.000 0.589 88 S N 0.310 115.763 115.700 -0.413 0.000 2.857 88 S HA -0.190 4.280 4.470 -0.001 0.000 0.268 88 S C -0.140 174.372 174.600 -0.147 0.000 1.297 88 S CA 1.146 59.068 58.200 -0.462 0.000 1.280 88 S CB -2.289 60.737 63.200 -0.289 0.000 1.562 88 S HN 0.811 nan 8.310 nan 0.000 0.661 89 K N 1.027 121.438 120.400 0.018 0.000 2.328 89 K HA 0.796 5.115 4.320 -0.001 0.000 0.246 89 K C -0.089 176.670 176.600 0.264 0.000 0.955 89 K CA -0.524 55.855 56.287 0.153 0.000 0.817 89 K CB 1.957 34.498 32.500 0.067 0.000 1.208 89 K HN 0.535 nan 8.250 nan 0.000 0.432 90 I N -1.264 119.457 120.570 0.250 0.000 2.404 90 I HA 0.546 4.715 4.170 -0.001 0.000 0.293 90 I C -0.859 175.327 176.117 0.116 0.000 0.992 90 I CA -0.967 60.438 61.300 0.174 0.000 1.149 90 I CB 1.665 39.752 38.000 0.145 0.000 1.315 90 I HN 0.102 nan 8.210 nan 0.000 0.446 91 V N 6.189 126.154 119.914 0.085 0.000 2.443 91 V HA 0.482 4.601 4.120 -0.001 0.000 0.293 91 V C 0.296 176.420 176.094 0.049 0.000 1.021 91 V CA -0.741 61.596 62.300 0.062 0.000 0.848 91 V CB 1.242 33.096 31.823 0.052 0.000 0.998 91 V HN 0.897 nan 8.190 nan 0.000 0.424 92 R N 1.796 122.321 120.500 0.042 0.000 3.333 92 R HA -0.129 4.210 4.340 -0.001 0.000 0.256 92 R C -0.284 176.035 176.300 0.031 0.000 1.010 92 R CA 0.142 56.261 56.100 0.033 0.000 0.680 92 R CB -1.513 28.805 30.300 0.029 0.000 1.102 92 R HN 0.466 nan 8.270 nan 0.000 0.440 93 V N 1.789 121.723 119.914 0.032 0.000 2.488 93 V HA 0.100 4.219 4.120 -0.001 0.000 0.277 93 V C 1.372 177.478 176.094 0.020 0.000 1.046 93 V CA -0.221 62.095 62.300 0.027 0.000 0.986 93 V CB 1.040 32.879 31.823 0.027 0.000 0.989 93 V HN 0.254 nan 8.190 nan 0.000 0.475 94 R N 3.215 123.726 120.500 0.019 0.000 2.585 94 R HA 0.002 4.342 4.340 -0.001 0.000 0.275 94 R C 1.640 177.945 176.300 0.009 0.000 1.018 94 R CA 0.567 56.675 56.100 0.014 0.000 1.072 94 R CB 0.301 30.610 30.300 0.015 0.000 0.953 94 R HN 0.954 nan 8.270 nan 0.000 0.419 95 S N 1.634 117.338 115.700 0.005 0.000 2.399 95 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 95 S C 1.307 175.906 174.600 -0.002 0.000 1.022 95 S CA 1.447 59.647 58.200 -0.001 0.000 0.983 95 S CB -0.167 63.031 63.200 -0.002 0.000 0.803 95 S HN 0.804 nan 8.310 nan 0.000 0.480 96 D N 1.483 121.884 120.400 0.002 0.000 2.350 96 D HA -0.065 4.575 4.640 -0.001 0.000 0.216 96 D C 1.680 177.982 176.300 0.004 0.000 0.968 96 D CA 0.542 54.543 54.000 0.002 0.000 0.894 96 D CB -0.254 40.550 40.800 0.005 0.000 0.909 96 D HN 0.476 nan 8.370 nan 0.000 0.520 97 L N -0.247 120.980 121.223 0.007 0.000 2.585 97 L HA 0.082 4.421 4.340 -0.001 0.000 0.226 97 L C 2.194 179.065 176.870 0.001 0.000 1.113 97 L CA -0.207 54.639 54.840 0.009 0.000 0.876 97 L CB 0.009 42.078 42.059 0.018 0.000 1.072 97 L HN -0.009 nan 8.230 nan 0.000 0.468 98 L N 0.739 121.957 121.223 -0.008 0.000 2.046 98 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 98 L C 1.960 178.813 176.870 -0.028 0.000 1.077 98 L CA 2.045 56.873 54.840 -0.020 0.000 0.747 98 L CB -0.365 41.678 42.059 -0.027 0.000 0.896 98 L HN 0.237 nan 8.230 nan 0.000 0.432 99 D N -0.893 119.493 120.400 -0.024 0.000 2.104 99 D HA -0.239 4.401 4.640 -0.001 0.000 0.194 99 D C 2.025 178.311 176.300 -0.023 0.000 0.994 99 D CA 1.553 55.537 54.000 -0.027 0.000 0.830 99 D CB -0.012 40.774 40.800 -0.023 0.000 0.959 99 D HN 0.481 nan 8.370 nan 0.000 0.452 100 E N -0.770 119.424 120.200 -0.010 0.000 2.085 100 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 100 E C 2.042 178.641 176.600 -0.001 0.000 0.994 100 E CA 0.543 56.943 56.400 -0.000 0.000 0.801 100 E CB -0.120 29.589 29.700 0.015 0.000 0.743 100 E HN 0.281 nan 8.360 nan 0.000 0.453 101 L N 1.058 122.277 121.223 -0.007 0.000 2.046 101 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 101 L C 2.014 178.862 176.870 -0.037 0.000 1.077 101 L CA 1.465 56.297 54.840 -0.014 0.000 0.747 101 L CB -0.282 41.766 42.059 -0.018 0.000 0.896 101 L HN 0.111 nan 8.230 nan 0.000 0.432 102 I N -0.903 119.636 120.570 -0.052 0.000 2.163 102 I HA -0.370 3.800 4.170 -0.001 0.000 0.243 102 I C 2.537 178.620 176.117 -0.056 0.000 1.085 102 I CA 1.445 62.703 61.300 -0.071 0.000 1.347 102 I CB -0.486 37.469 38.000 -0.075 0.000 1.044 102 I HN 0.076 nan 8.210 nan 0.000 0.408 103 K N 0.372 120.747 120.400 -0.042 0.000 2.097 103 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 103 K C 2.344 178.924 176.600 -0.033 0.000 1.049 103 K CA 1.442 57.705 56.287 -0.039 0.000 0.933 103 K CB -0.915 31.565 32.500 -0.033 0.000 0.717 103 K HN 0.707 nan 8.250 nan 0.000 0.442 104 S N 0.248 115.939 115.700 -0.015 0.000 2.382 104 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 104 S C 2.329 176.922 174.600 -0.011 0.000 1.027 104 S CA 1.430 59.631 58.200 0.002 0.000 0.991 104 S CB -0.857 62.371 63.200 0.046 0.000 0.823 104 S HN 0.501 nan 8.310 nan 0.000 0.469 105 G N 1.084 109.869 108.800 -0.025 0.000 2.418 105 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.217 105 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.217 105 G C 1.540 176.420 174.900 -0.034 0.000 1.158 105 G CA 0.778 45.859 45.100 -0.032 0.000 0.771 105 G HN 0.631 nan 8.290 nan 0.000 0.545 106 Q N -0.232 119.540 119.800 -0.046 0.000 2.050 106 Q HA 0.025 4.364 4.340 -0.001 0.000 0.202 106 Q C 2.663 178.631 176.000 -0.053 0.000 0.980 106 Q CA 1.016 56.792 55.803 -0.046 0.000 0.840 106 Q CB -0.287 28.421 28.738 -0.051 0.000 0.898 106 Q HN 0.428 nan 8.270 nan 0.000 0.424 107 L N 0.119 121.296 121.223 -0.076 0.000 2.046 107 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 107 L C 2.127 178.886 176.870 -0.184 0.000 1.077 107 L CA 0.960 55.721 54.840 -0.130 0.000 0.747 107 L CB -0.240 41.732 42.059 -0.146 0.000 0.896 107 L HN 0.246 nan 8.230 nan 0.000 0.432 108 L N -0.503 120.635 121.223 -0.142 0.000 2.554 108 L HA 0.122 4.462 4.340 -0.001 0.000 0.226 108 L C 1.136 178.006 176.870 0.001 0.000 1.137 108 L CA 0.352 55.111 54.840 -0.134 0.000 0.863 108 L CB -0.389 41.623 42.059 -0.079 0.000 0.985 108 L HN 0.464 nan 8.230 nan 0.000 0.451 109 G N 1.017 109.823 108.800 0.011 0.000 2.324 109 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.292 109 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.292 109 G C -0.154 174.788 174.900 0.070 0.000 1.079 109 G CA 0.049 45.175 45.100 0.042 0.000 1.026 109 G HN 0.107 nan 8.290 nan 0.000 0.506 110 V N 0.165 120.117 119.914 0.064 0.000 2.277 110 V HA 0.621 4.740 4.120 -0.001 0.000 0.269 110 V C 1.543 177.671 176.094 0.057 0.000 1.036 110 V CA 0.617 62.978 62.300 0.101 0.000 0.821 110 V CB 0.370 32.266 31.823 0.122 0.000 1.052 110 V HN 0.775 nan 8.190 nan 0.000 0.462 111 K N 3.663 124.116 120.400 0.088 0.000 2.063 111 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 111 K C 1.699 178.330 176.600 0.052 0.000 1.048 111 K CA 2.067 58.391 56.287 0.063 0.000 0.928 111 K CB -0.755 31.794 32.500 0.082 0.000 0.713 111 K HN 0.657 nan 8.250 nan 0.000 0.442 112 F N 1.000 120.904 119.950 -0.077 0.000 2.171 112 F HA -0.058 4.468 4.527 -0.001 0.000 0.300 112 F C 1.978 177.637 175.800 -0.234 0.000 1.090 112 F CA 1.111 59.029 58.000 -0.136 0.000 1.293 112 F CB 0.144 39.069 39.000 -0.125 0.000 1.013 112 F HN 0.082 nan 8.300 nan 0.000 0.486 113 I N 0.549 120.984 120.570 -0.224 0.000 2.252 113 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 113 I C 2.695 178.686 176.117 -0.210 0.000 1.102 113 I CA 1.383 62.515 61.300 -0.280 0.000 1.385 113 I CB -2.082 35.776 38.000 -0.238 0.000 1.064 113 I HN 0.209 nan 8.210 nan 0.000 0.414 114 A N 0.652 123.388 122.820 -0.140 0.000 2.070 114 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 114 A C 2.247 179.751 177.584 -0.135 0.000 1.159 114 A CA 1.514 53.486 52.037 -0.108 0.000 0.656 114 A CB -0.472 18.489 19.000 -0.064 0.000 0.800 114 A HN 0.402 nan 8.150 nan 0.000 0.453 115 A N -0.932 121.772 122.820 -0.193 0.000 2.275 115 A HA 0.524 4.843 4.320 -0.001 0.000 0.212 115 A C 0.882 178.302 177.584 -0.273 0.000 1.201 115 A CA -0.344 51.570 52.037 -0.206 0.000 0.843 115 A CB -0.289 18.593 19.000 -0.197 0.000 0.873 115 A HN 0.422 nan 8.150 nan 0.000 0.492 116 L N 0.000 121.040 121.223 -0.304 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 116 L CA 0.000 54.670 54.840 -0.284 0.000 0.813 116 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502