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 2qgc_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTNP 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.359 177.300 0.098 0.000 1.155 11 P CA 0.000 63.185 63.100 0.141 0.000 0.800 11 P CB 0.000 31.884 31.700 0.306 0.000 0.726 12 L N 1.654 122.815 121.223 -0.104 0.000 2.439 12 L HA 0.769 5.111 4.340 0.004 0.000 0.270 12 L C -1.081 175.712 176.870 -0.129 0.000 0.972 12 L CA -0.396 54.346 54.840 -0.162 0.000 0.836 12 L CB 2.115 43.879 42.059 -0.491 0.000 1.255 12 L HN 0.059 nan 8.230 nan 0.000 0.404 13 M N 5.283 124.821 119.600 -0.103 0.000 2.457 13 M HA 0.653 5.136 4.480 0.004 0.000 0.300 13 M C -1.914 174.286 176.300 -0.166 0.000 1.141 13 M CA -0.623 54.561 55.300 -0.193 0.000 0.901 13 M CB 2.279 34.742 32.600 -0.229 0.000 1.687 13 M HN 0.355 nan 8.290 nan 0.000 0.449 14 V N 4.073 123.864 119.914 -0.205 0.000 2.540 14 V HA 0.545 4.667 4.120 0.004 0.000 0.302 14 V C -0.682 175.311 176.094 -0.168 0.000 1.035 14 V CA -0.820 61.389 62.300 -0.152 0.000 0.873 14 V CB 2.042 33.791 31.823 -0.124 0.000 0.992 14 V HN 0.852 nan 8.190 nan 0.000 0.428 15 K N 3.555 123.878 120.400 -0.128 0.000 2.426 15 K HA 0.816 5.139 4.320 0.004 0.000 0.254 15 K C -1.795 174.744 176.600 -0.101 0.000 0.936 15 K CA -0.465 55.756 56.287 -0.110 0.000 0.801 15 K CB 2.104 34.554 32.500 -0.084 0.000 1.139 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.575 125.419 119.914 -0.117 0.000 2.638 16 V HA 0.485 4.607 4.120 0.004 0.000 0.306 16 V C -0.649 175.363 176.094 -0.137 0.000 1.052 16 V CA -0.887 61.324 62.300 -0.148 0.000 0.885 16 V CB 1.529 33.216 31.823 -0.226 0.000 0.999 16 V HN 0.716 nan 8.190 nan 0.000 0.424 17 L N 3.014 124.176 121.223 -0.101 0.000 2.341 17 L HA 0.664 5.006 4.340 0.004 0.000 0.267 17 L C -0.834 176.014 176.870 -0.037 0.000 1.009 17 L CA -0.574 54.234 54.840 -0.053 0.000 0.819 17 L CB 2.330 44.386 42.059 -0.005 0.000 1.323 17 L HN 0.580 nan 8.230 nan 0.000 0.425 18 D N 1.162 121.571 120.400 0.015 0.000 2.392 18 D HA 0.360 5.002 4.640 0.004 0.000 0.228 18 D C 0.351 176.762 176.300 0.185 0.000 1.074 18 D CA -0.336 53.737 54.000 0.122 0.000 0.838 18 D CB 2.254 43.135 40.800 0.136 0.000 1.067 18 D HN 0.608 nan 8.370 nan 0.000 0.511 19 A N 3.308 126.278 122.820 0.249 0.000 2.167 19 A HA 0.037 4.359 4.320 0.004 0.000 0.214 19 A C 1.839 179.542 177.584 0.197 0.000 1.151 19 A CA 0.458 52.612 52.037 0.195 0.000 0.735 19 A CB 0.164 19.274 19.000 0.183 0.000 0.802 19 A HN 0.479 nan 8.150 nan 0.000 0.467 20 V N -0.444 119.640 119.914 0.284 0.000 2.500 20 V HA -0.075 4.048 4.120 0.004 0.000 0.243 20 V C 2.270 178.472 176.094 0.179 0.000 1.039 20 V CA 1.674 64.113 62.300 0.232 0.000 1.053 20 V CB -0.518 31.495 31.823 0.317 0.000 0.695 20 V HN 0.523 nan 8.190 nan 0.000 0.463 21 R N 0.055 120.671 120.500 0.193 0.000 2.334 21 R HA 0.316 4.659 4.340 0.004 0.000 0.212 21 R C 1.264 177.624 176.300 0.099 0.000 0.897 21 R CA 0.607 56.786 56.100 0.132 0.000 1.056 21 R CB 0.487 30.865 30.300 0.130 0.000 1.046 21 R HN 0.515 nan 8.270 nan 0.000 0.513 22 G N 2.211 111.071 108.800 0.101 0.000 2.324 22 G HA2 -0.278 3.684 3.960 0.004 0.000 0.292 22 G HA3 -0.278 3.684 3.960 0.004 0.000 0.292 22 G C -0.186 174.750 174.900 0.060 0.000 1.079 22 G CA 0.536 45.679 45.100 0.073 0.000 1.026 22 G HN 0.436 nan 8.290 nan 0.000 0.506 23 S N -1.255 114.483 115.700 0.063 0.000 2.596 23 S HA 0.888 5.360 4.470 0.004 0.000 0.270 23 S C -2.917 171.701 174.600 0.030 0.000 1.155 23 S CA -1.168 57.060 58.200 0.047 0.000 0.827 23 S CB 3.128 66.363 63.200 0.057 0.000 1.130 23 S HN 0.270 nan 8.310 nan 0.000 0.467 24 P HA 0.294 nan 4.420 nan 0.000 0.268 24 P C -0.775 176.511 177.300 -0.023 0.000 1.208 24 P CA -0.035 63.057 63.100 -0.013 0.000 0.777 24 P CB 0.188 31.882 31.700 -0.009 0.000 0.875 25 A N 4.267 127.018 122.820 -0.114 0.000 2.316 25 A HA 0.438 4.761 4.320 0.004 0.000 0.311 25 A C 0.394 177.890 177.584 -0.146 0.000 1.339 25 A CA -0.663 51.226 52.037 -0.246 0.000 0.960 25 A CB -0.704 17.873 19.000 -0.705 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 1.979 122.568 120.570 0.032 0.000 2.440 26 I HA 0.183 4.356 4.170 0.004 0.000 0.294 26 I C 0.857 177.012 176.117 0.064 0.000 0.995 26 I CA -0.374 60.946 61.300 0.033 0.000 1.306 26 I CB 0.884 38.913 38.000 0.047 0.000 1.407 26 I HN 0.804 nan 8.210 nan 0.000 0.501 27 N N 3.145 121.855 118.700 0.016 0.000 2.754 27 N HA -0.152 4.591 4.740 0.004 0.000 0.248 27 N C -0.999 174.529 175.510 0.030 0.000 1.093 27 N CA 0.321 53.382 53.050 0.020 0.000 0.699 27 N CB -0.846 37.658 38.487 0.029 0.000 1.016 27 N HN 0.328 nan 8.380 nan 0.000 0.552 28 V N 0.530 120.427 119.914 -0.028 0.000 2.461 28 V HA 0.642 4.764 4.120 0.004 0.000 0.275 28 V C 1.132 177.194 176.094 -0.053 0.000 1.047 28 V CA -0.335 61.928 62.300 -0.063 0.000 0.955 28 V CB 1.086 32.777 31.823 -0.220 0.000 0.988 28 V HN 0.439 nan 8.190 nan 0.000 0.471 29 A N 5.448 128.261 122.820 -0.012 0.000 2.401 29 A HA 0.655 4.978 4.320 0.004 0.000 0.259 29 A C -0.387 177.193 177.584 -0.008 0.000 1.103 29 A CA -0.231 51.800 52.037 -0.010 0.000 0.789 29 A CB 0.538 19.582 19.000 0.074 0.000 1.035 29 A HN 0.722 nan 8.150 nan 0.000 0.491 30 V N 4.277 124.139 119.914 -0.088 0.000 2.577 30 V HA 0.374 4.497 4.120 0.004 0.000 0.303 30 V C -0.632 175.342 176.094 -0.199 0.000 1.042 30 V CA -0.565 61.690 62.300 -0.075 0.000 0.872 30 V CB 1.643 33.404 31.823 -0.103 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.935 121.939 119.070 -0.110 0.000 2.547 31 H HA 0.619 5.178 4.556 0.005 0.000 0.342 31 H C -1.123 174.025 175.328 -0.299 0.000 1.048 31 H CA -0.507 55.403 56.048 -0.230 0.000 1.204 31 H CB 2.548 32.198 29.762 -0.187 0.000 1.493 31 H HN 0.416 nan 8.280 nan 0.000 0.511 32 V N 4.863 124.593 119.914 -0.307 0.000 2.513 32 V HA 0.342 4.465 4.120 0.004 0.000 0.299 32 V C -0.484 175.393 176.094 -0.362 0.000 1.035 32 V CA -0.589 61.622 62.300 -0.148 0.000 0.889 32 V CB 0.994 32.868 31.823 0.086 0.000 0.988 32 V HN 0.474 nan 8.190 nan 0.000 0.440 33 F N 2.678 122.695 119.950 0.112 0.000 2.579 33 F HA 0.757 5.287 4.527 0.004 0.000 0.324 33 F C 0.152 176.052 175.800 0.167 0.000 1.058 33 F CA -0.858 57.239 58.000 0.163 0.000 0.944 33 F CB 1.923 40.946 39.000 0.039 0.000 1.245 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 R N 1.598 122.311 120.500 0.355 0.000 2.628 34 R HA 0.357 4.700 4.340 0.004 0.000 0.288 34 R C -1.073 175.258 176.300 0.051 0.000 0.980 34 R CA -0.838 55.218 56.100 -0.074 0.000 0.891 34 R CB 1.526 31.582 30.300 -0.407 0.000 1.188 34 R HN 0.641 nan 8.270 nan 0.000 0.450 35 K N 2.491 122.776 120.400 -0.191 0.000 2.412 35 K HA 0.153 4.475 4.320 0.004 0.000 0.284 35 K C -0.247 176.186 176.600 -0.278 0.000 1.046 35 K CA 0.117 56.134 56.287 -0.450 0.000 0.999 35 K CB 1.180 33.272 32.500 -0.680 0.000 0.941 35 K HN 0.640 nan 8.250 nan 0.000 0.474 36 A N 2.668 125.361 122.820 -0.212 0.000 2.246 36 A HA 0.434 4.756 4.320 0.004 0.000 0.291 36 A C 1.191 178.687 177.584 -0.146 0.000 1.103 36 A CA 0.334 52.293 52.037 -0.130 0.000 0.844 36 A CB 0.574 19.532 19.000 -0.070 0.000 1.136 36 A HN 0.825 nan 8.150 nan 0.000 0.500 37 A N -0.032 122.729 122.820 -0.099 0.000 1.978 37 A HA -0.130 4.192 4.320 0.004 0.000 0.220 37 A C 1.336 178.864 177.584 -0.094 0.000 1.170 37 A CA 2.080 54.064 52.037 -0.089 0.000 0.636 37 A CB -0.652 18.313 19.000 -0.058 0.000 0.810 37 A HN 0.869 nan 8.150 nan 0.000 0.448 38 D N -2.153 118.192 120.400 -0.091 0.000 2.336 38 D HA 0.053 4.695 4.640 0.004 0.000 0.229 38 D C -0.192 176.033 176.300 -0.125 0.000 1.061 38 D CA 0.681 54.628 54.000 -0.088 0.000 0.875 38 D CB -0.246 40.516 40.800 -0.062 0.000 0.904 38 D HN 0.295 nan 8.370 nan 0.000 0.525 39 D N -0.643 119.648 120.400 -0.181 0.000 3.006 39 D HA -0.147 4.496 4.640 0.004 0.000 0.205 39 D C -0.096 175.999 176.300 -0.342 0.000 1.075 39 D CA 1.438 55.281 54.000 -0.262 0.000 1.000 39 D CB -1.784 38.896 40.800 -0.199 0.000 1.097 39 D HN 0.586 nan 8.370 nan 0.000 0.426 40 T N -3.141 111.257 114.554 -0.260 0.000 2.874 40 T HA 0.479 4.832 4.350 0.004 0.000 0.281 40 T C 0.206 174.748 174.700 -0.264 0.000 0.994 40 T CA -0.585 61.380 62.100 -0.225 0.000 1.015 40 T CB 1.021 69.846 68.868 -0.072 0.000 1.028 40 T HN 0.184 nan 8.240 nan 0.000 0.523 41 W N 1.455 122.725 121.300 -0.051 0.000 2.367 41 W HA 0.378 5.042 4.660 0.007 0.000 0.329 41 W C 0.410 176.994 176.519 0.109 0.000 1.066 41 W CA -0.738 56.592 57.345 -0.025 0.000 1.435 41 W CB 0.405 29.753 29.460 -0.187 0.000 1.296 41 W HN 0.663 nan 8.180 nan 0.000 0.401 42 E N 4.570 125.004 120.200 0.389 0.000 2.283 42 E HA 0.198 4.550 4.350 0.004 0.000 0.278 42 E C -2.115 174.752 176.600 0.445 0.000 1.027 42 E CA -2.027 54.573 56.400 0.334 0.000 0.843 42 E CB 0.798 30.616 29.700 0.197 0.000 1.062 42 E HN -0.035 nan 8.360 nan 0.000 0.401 43 P HA -0.078 nan 4.420 nan 0.000 0.264 43 P C -0.807 176.570 177.300 0.129 0.000 1.193 43 P CA 0.469 63.650 63.100 0.135 0.000 0.763 43 P CB 0.322 32.076 31.700 0.090 0.000 0.810 44 F N 3.250 123.138 119.950 -0.104 0.000 2.549 44 F HA 0.593 5.121 4.527 0.001 0.000 0.275 44 F C 0.211 175.974 175.800 -0.062 0.000 0.990 44 F CA 0.599 58.593 58.000 -0.009 0.000 1.274 44 F CB 0.442 39.510 39.000 0.113 0.000 1.064 44 F HN 0.409 nan 8.300 nan 0.000 0.715 45 A N -0.367 122.381 122.820 -0.119 0.000 2.544 45 A HA 0.636 4.959 4.320 0.004 0.000 0.291 45 A C -1.179 176.271 177.584 -0.223 0.000 1.055 45 A CA 0.017 51.923 52.037 -0.218 0.000 0.651 45 A CB 0.423 19.296 19.000 -0.211 0.000 1.296 45 A HN 0.589 nan 8.150 nan 0.000 0.431 46 S N -1.066 114.485 115.700 -0.247 0.000 2.588 46 S HA 0.977 5.449 4.470 0.004 0.000 0.269 46 S C -0.193 174.249 174.600 -0.264 0.000 1.157 46 S CA 0.179 58.175 58.200 -0.340 0.000 0.824 46 S CB 1.127 63.984 63.200 -0.572 0.000 1.126 46 S HN 2.746 nan 8.310 nan 0.000 0.464 47 G N 0.274 108.910 108.800 -0.274 0.000 2.341 47 G HA2 0.626 4.588 3.960 0.004 0.000 0.299 47 G HA3 0.626 4.588 3.960 0.004 0.000 0.299 47 G C -2.257 172.548 174.900 -0.158 0.000 1.274 47 G CA -0.565 44.425 45.100 -0.182 0.000 0.853 47 G HN 1.079 nan 8.290 nan 0.000 0.493 48 K N -1.070 119.266 120.400 -0.106 0.000 2.512 48 K HA 0.703 5.025 4.320 0.004 0.000 0.263 48 K C -0.257 176.302 176.600 -0.069 0.000 0.966 48 K CA -0.559 55.677 56.287 -0.084 0.000 0.851 48 K CB 1.785 34.250 32.500 -0.059 0.000 1.395 48 K HN 0.881 nan 8.250 nan 0.000 0.440 49 T N -0.639 113.871 114.554 -0.072 0.000 2.926 49 T HA 0.119 4.472 4.350 0.004 0.000 0.307 49 T C 0.742 175.421 174.700 -0.035 0.000 1.059 49 T CA -0.310 61.749 62.100 -0.067 0.000 1.122 49 T CB 0.721 69.531 68.868 -0.096 0.000 0.972 49 T HN 0.704 nan 8.240 nan 0.000 0.545 50 S N 1.875 117.565 115.700 -0.017 0.000 2.632 50 S HA 0.218 4.691 4.470 0.004 0.000 0.267 50 S C 1.129 175.728 174.600 -0.001 0.000 1.193 50 S CA -0.830 57.370 58.200 0.000 0.000 1.003 50 S CB 0.368 63.583 63.200 0.024 0.000 1.073 50 S HN 0.744 nan 8.310 nan 0.000 0.553 51 E N 0.739 120.941 120.200 0.005 0.000 2.338 51 E HA -0.073 4.279 4.350 0.004 0.000 0.197 51 E C 1.941 178.545 176.600 0.007 0.000 1.007 51 E CA 1.198 57.601 56.400 0.006 0.000 0.849 51 E CB -0.415 29.289 29.700 0.005 0.000 0.774 51 E HN 0.762 nan 8.360 nan 0.000 0.506 52 S N -0.833 114.873 115.700 0.010 0.000 2.593 52 S HA 0.194 4.667 4.470 0.004 0.000 0.217 52 S C 1.545 176.145 174.600 -0.001 0.000 0.966 52 S CA 0.524 58.732 58.200 0.013 0.000 0.914 52 S CB 0.241 63.460 63.200 0.032 0.000 0.776 52 S HN 0.261 nan 8.310 nan 0.000 0.523 53 G N 0.531 109.320 108.800 -0.019 0.000 2.143 53 G HA2 -0.232 3.730 3.960 0.004 0.000 0.248 53 G HA3 -0.232 3.730 3.960 0.004 0.000 0.248 53 G C -0.297 174.562 174.900 -0.068 0.000 0.991 53 G CA 0.300 45.367 45.100 -0.056 0.000 0.689 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 E N -0.987 119.190 120.200 -0.039 0.000 2.207 54 E HA 0.690 5.042 4.350 0.004 0.000 0.270 54 E C -0.902 175.644 176.600 -0.091 0.000 0.927 54 E CA -1.090 55.258 56.400 -0.087 0.000 0.799 54 E CB 2.252 31.952 29.700 0.000 0.000 1.172 54 E HN 0.218 nan 8.360 nan 0.000 0.404 55 L N 3.025 124.116 121.223 -0.220 0.000 2.406 55 L HA 0.324 4.667 4.340 0.004 0.000 0.270 55 L C -1.356 175.340 176.870 -0.289 0.000 0.982 55 L CA -0.285 54.455 54.840 -0.167 0.000 0.843 55 L CB 0.793 42.768 42.059 -0.140 0.000 1.225 55 L HN 0.561 nan 8.230 nan 0.000 0.412 56 H N 3.160 122.194 119.070 -0.061 0.000 2.651 56 H HA 0.589 5.136 4.556 -0.014 0.000 0.353 56 H C 0.704 175.992 175.328 -0.067 0.000 1.178 56 H CA -0.051 55.962 56.048 -0.058 0.000 1.224 56 H CB 2.055 31.790 29.762 -0.045 0.000 1.702 56 H HN 0.797 nan 8.280 nan 0.000 0.550 57 G N 0.871 109.707 108.800 0.059 0.000 2.143 57 G HA2 -0.264 3.698 3.960 0.004 0.000 0.248 57 G HA3 -0.264 3.698 3.960 0.004 0.000 0.248 57 G C 1.081 175.949 174.900 -0.053 0.000 0.991 57 G CA 0.542 45.642 45.100 0.001 0.000 0.689 57 G HN 0.534 nan 8.290 nan 0.000 0.522 58 L N -0.939 120.235 121.223 -0.082 0.000 2.083 58 L HA 0.178 4.521 4.340 0.004 0.000 0.209 58 L C 1.737 178.524 176.870 -0.138 0.000 1.083 58 L CA 2.040 56.810 54.840 -0.117 0.000 0.752 58 L CB -0.089 41.897 42.059 -0.120 0.000 0.899 58 L HN 0.477 nan 8.230 nan 0.000 0.433 59 T N -2.427 112.058 114.554 -0.116 0.000 2.671 59 T HA 0.423 4.775 4.350 0.004 0.000 0.300 59 T C -0.960 173.723 174.700 -0.028 0.000 1.238 59 T CA -0.174 61.873 62.100 -0.090 0.000 1.020 59 T CB 1.645 70.504 68.868 -0.015 0.000 1.503 59 T HN 0.157 nan 8.240 nan 0.000 0.497 60 T N -0.893 113.687 114.554 0.044 0.000 2.930 60 T HA 0.548 4.901 4.350 0.004 0.000 0.290 60 T C 0.921 175.721 174.700 0.166 0.000 1.052 60 T CA -0.644 61.502 62.100 0.077 0.000 1.017 60 T CB 1.677 70.579 68.868 0.056 0.000 1.137 60 T HN 0.646 nan 8.240 nan 0.000 0.511 61 E N 0.590 120.880 120.200 0.149 0.000 2.070 61 E HA -0.227 4.126 4.350 0.004 0.000 0.197 61 E C 1.853 178.562 176.600 0.183 0.000 1.004 61 E CA 1.735 58.244 56.400 0.181 0.000 0.805 61 E CB -0.047 29.726 29.700 0.121 0.000 0.744 61 E HN 0.768 nan 8.360 nan 0.000 0.451 62 E N 0.361 120.643 120.200 0.137 0.000 2.077 62 E HA -0.216 4.136 4.350 0.004 0.000 0.193 62 E C 2.114 178.813 176.600 0.165 0.000 0.989 62 E CA 0.949 57.422 56.400 0.122 0.000 0.800 62 E CB 0.011 29.761 29.700 0.084 0.000 0.746 62 E HN 0.251 nan 8.360 nan 0.000 0.452 63 E N -0.190 120.132 120.200 0.203 0.000 2.216 63 E HA -0.118 4.234 4.350 0.004 0.000 0.192 63 E C 0.217 177.118 176.600 0.501 0.000 0.988 63 E CA 0.019 56.581 56.400 0.271 0.000 0.834 63 E CB 0.131 29.932 29.700 0.168 0.000 0.772 63 E HN 0.029 nan 8.360 nan 0.000 0.479 64 F N 3.328 123.446 119.950 0.280 0.000 2.626 64 F HA 0.154 4.684 4.527 0.005 0.000 0.353 64 F C 0.040 175.925 175.800 0.142 0.000 1.230 64 F CA -1.215 56.920 58.000 0.225 0.000 1.298 64 F CB -0.451 38.617 39.000 0.114 0.000 1.670 64 F HN -0.214 nan 8.300 nan 0.000 0.633 65 V N 0.532 120.557 119.914 0.185 0.000 3.441 65 V HA 0.317 4.439 4.120 0.004 0.000 0.300 65 V C 0.759 176.827 176.094 -0.043 0.000 1.062 65 V CA -1.033 61.299 62.300 0.052 0.000 1.064 65 V CB 0.583 32.467 31.823 0.100 0.000 1.197 65 V HN 0.432 nan 8.190 nan 0.000 0.451 66 E N 0.630 120.804 120.200 -0.043 0.000 2.437 66 E HA 0.453 4.805 4.350 0.004 0.000 0.263 66 E C 0.051 176.628 176.600 -0.037 0.000 1.030 66 E CA 1.198 57.569 56.400 -0.049 0.000 0.934 66 E CB 0.661 30.340 29.700 -0.035 0.000 0.943 66 E HN 1.304 nan 8.360 nan 0.000 0.444 67 G N 2.525 111.296 108.800 -0.049 0.000 2.313 67 G HA2 0.238 4.201 3.960 0.004 0.000 0.296 67 G HA3 0.238 4.201 3.960 0.004 0.000 0.296 67 G C -1.242 173.512 174.900 -0.243 0.000 1.356 67 G CA -0.780 44.188 45.100 -0.221 0.000 0.833 67 G HN 0.466 nan 8.290 nan 0.000 0.552 68 I N 0.887 121.243 120.570 -0.356 0.000 2.321 68 I HA 0.440 4.613 4.170 0.004 0.000 0.291 68 I C -0.861 175.047 176.117 -0.349 0.000 0.998 68 I CA -0.588 60.568 61.300 -0.240 0.000 1.227 68 I CB 1.112 39.033 38.000 -0.131 0.000 1.368 68 I HN 0.373 nan 8.210 nan 0.000 0.466 69 Y N 4.966 125.071 120.300 -0.325 0.000 2.468 69 Y HA 0.490 5.045 4.550 0.009 0.000 0.342 69 Y C 0.020 175.710 175.900 -0.350 0.000 1.021 69 Y CA -0.815 57.067 58.100 -0.363 0.000 1.079 69 Y CB 1.888 39.902 38.460 -0.744 0.000 1.226 69 Y HN 0.392 nan 8.280 nan 0.000 0.460 70 K N 1.877 122.210 120.400 -0.112 0.000 2.413 70 K HA 0.658 4.981 4.320 0.004 0.000 0.257 70 K C -2.034 174.568 176.600 0.003 0.000 0.946 70 K CA -0.564 55.583 56.287 -0.232 0.000 0.823 70 K CB 1.199 33.177 32.500 -0.870 0.000 1.109 70 K HN 0.522 nan 8.250 nan 0.000 0.427 71 V N 4.537 124.500 119.914 0.082 0.000 2.333 71 V HA 0.207 4.329 4.120 0.004 0.000 0.274 71 V C -0.254 175.857 176.094 0.027 0.000 1.028 71 V CA -0.593 61.763 62.300 0.093 0.000 0.851 71 V CB 1.058 32.972 31.823 0.152 0.000 1.000 71 V HN 0.794 nan 8.190 nan 0.000 0.456 72 E N 5.943 126.159 120.200 0.026 0.000 2.134 72 E HA 0.480 4.832 4.350 0.004 0.000 0.278 72 E C -1.125 175.460 176.600 -0.025 0.000 0.959 72 E CA -0.588 55.778 56.400 -0.057 0.000 0.783 72 E CB 1.148 30.777 29.700 -0.117 0.000 1.095 72 E HN 0.653 nan 8.360 nan 0.000 0.399 73 I N 4.054 124.589 120.570 -0.059 0.000 2.339 73 I HA 0.150 4.322 4.170 0.004 0.000 0.290 73 I C -0.444 175.664 176.117 -0.015 0.000 0.994 73 I CA -0.809 60.456 61.300 -0.058 0.000 1.191 73 I CB 1.377 39.303 38.000 -0.123 0.000 1.343 73 I HN 0.392 nan 8.210 nan 0.000 0.458 74 D N 5.220 125.633 120.400 0.022 0.000 2.619 74 D HA 0.038 4.680 4.640 0.004 0.000 0.224 74 D C 1.606 177.946 176.300 0.067 0.000 1.133 74 D CA 0.064 54.111 54.000 0.078 0.000 1.017 74 D CB 0.680 41.539 40.800 0.099 0.000 1.077 74 D HN 0.632 nan 8.370 nan 0.000 0.503 75 T N -1.625 112.972 114.554 0.073 0.000 2.857 75 T HA -0.178 4.175 4.350 0.004 0.000 0.266 75 T C 1.759 176.606 174.700 0.244 0.000 1.048 75 T CA 0.650 62.809 62.100 0.098 0.000 1.139 75 T CB 0.207 69.161 68.868 0.144 0.000 0.874 75 T HN 0.200 nan 8.240 nan 0.000 0.455 76 K N 1.030 121.568 120.400 0.229 0.000 2.057 76 K HA -0.083 4.239 4.320 0.004 0.000 0.207 76 K C 2.551 179.265 176.600 0.191 0.000 1.049 76 K CA 1.536 57.962 56.287 0.231 0.000 0.931 76 K CB -0.338 32.236 32.500 0.122 0.000 0.714 76 K HN 0.332 nan 8.250 nan 0.000 0.440 77 S N -0.017 115.764 115.700 0.136 0.000 2.368 77 S HA -0.159 4.314 4.470 0.004 0.000 0.224 77 S C 1.543 176.187 174.600 0.073 0.000 1.029 77 S CA 1.154 59.411 58.200 0.095 0.000 0.988 77 S CB -0.488 62.760 63.200 0.079 0.000 0.838 77 S HN 0.433 nan 8.310 nan 0.000 0.462 78 Y N 0.920 121.174 120.300 -0.076 0.000 2.081 78 Y HA -0.269 4.288 4.550 0.012 0.000 0.280 78 Y C 1.872 177.652 175.900 -0.199 0.000 1.163 78 Y CA 1.658 59.628 58.100 -0.215 0.000 1.135 78 Y CB -0.555 37.666 38.460 -0.399 0.000 0.970 78 Y HN 0.314 nan 8.280 nan 0.000 0.498 79 W N 0.443 121.754 121.300 0.017 0.000 2.418 79 W HA -0.072 4.591 4.660 0.005 0.000 0.292 79 W C 2.423 178.899 176.519 -0.071 0.000 1.213 79 W CA 0.976 58.292 57.345 -0.048 0.000 1.283 79 W CB -0.133 29.376 29.460 0.081 0.000 1.119 79 W HN -0.104 nan 8.180 nan 0.000 0.542 80 K N 0.182 120.707 120.400 0.209 0.000 2.097 80 K HA -0.134 4.188 4.320 0.004 0.000 0.206 80 K C 2.157 178.781 176.600 0.041 0.000 1.049 80 K CA 1.410 57.764 56.287 0.111 0.000 0.933 80 K CB -0.440 32.108 32.500 0.081 0.000 0.717 80 K HN 0.093 nan 8.250 nan 0.000 0.442 81 A N 0.745 123.549 122.820 -0.027 0.000 2.119 81 A HA -0.029 4.294 4.320 0.004 0.000 0.217 81 A C 1.726 179.259 177.584 -0.084 0.000 1.153 81 A CA 0.894 52.891 52.037 -0.067 0.000 0.692 81 A CB -0.298 18.642 19.000 -0.100 0.000 0.799 81 A HN 0.170 nan 8.150 nan 0.000 0.458 82 L N -1.355 119.816 121.223 -0.087 0.000 2.592 82 L HA 0.237 4.580 4.340 0.004 0.000 0.227 82 L C 1.533 178.436 176.870 0.056 0.000 1.127 82 L CA 0.506 55.332 54.840 -0.024 0.000 0.884 82 L CB -0.079 41.969 42.059 -0.019 0.000 1.065 82 L HN 0.518 nan 8.230 nan 0.000 0.457 83 G N 1.006 109.841 108.800 0.058 0.000 2.136 83 G HA2 -0.263 3.700 3.960 0.004 0.000 0.242 83 G HA3 -0.263 3.700 3.960 0.004 0.000 0.242 83 G C 0.013 174.960 174.900 0.079 0.000 0.989 83 G CA -0.190 44.946 45.100 0.060 0.000 0.682 83 G HN 0.288 nan 8.290 nan 0.000 0.522 84 I N 0.883 121.527 120.570 0.123 0.000 2.404 84 I HA 0.508 4.681 4.170 0.004 0.000 0.293 84 I C 0.348 176.524 176.117 0.098 0.000 0.992 84 I CA -0.761 60.600 61.300 0.101 0.000 1.149 84 I CB 2.140 40.202 38.000 0.104 0.000 1.315 84 I HN 0.083 nan 8.210 nan 0.000 0.446 85 S N 7.880 123.613 115.700 0.054 0.000 2.404 85 S HA 0.478 4.951 4.470 0.004 0.000 0.309 85 S C -2.150 172.426 174.600 -0.040 0.000 1.076 85 S CA -1.301 56.919 58.200 0.033 0.000 1.095 85 S CB 0.274 63.496 63.200 0.036 0.000 0.972 85 S HN 0.375 nan 8.310 nan 0.000 0.484 86 P HA 0.296 nan 4.420 nan 0.000 0.280 86 P C 0.437 177.521 177.300 -0.360 0.000 1.272 86 P CA -0.720 62.223 63.100 -0.261 0.000 0.819 86 P CB 0.660 32.311 31.700 -0.082 0.000 1.122 87 F N 0.400 119.882 119.950 -0.780 0.000 2.118 87 F HA 0.024 4.552 4.527 0.002 0.000 0.293 87 F C 1.023 176.528 175.800 -0.491 0.000 1.102 87 F CA 1.094 58.606 58.000 -0.814 0.000 1.247 87 F CB -0.679 37.652 39.000 -1.116 0.000 1.017 87 F HN 0.295 nan 8.300 nan 0.000 0.475 88 H N 0.256 119.278 119.070 -0.079 0.000 2.505 88 H HA 0.166 4.726 4.556 0.007 0.000 0.351 88 H C 1.243 176.490 175.328 -0.135 0.000 1.151 88 H CA -0.159 55.834 56.048 -0.091 0.000 1.339 88 H CB 0.690 30.565 29.762 0.189 0.000 1.483 88 H HN 0.038 nan 8.280 nan 0.000 0.558 89 E N 1.080 121.202 120.200 -0.130 0.000 2.107 89 E HA -0.050 4.303 4.350 0.004 0.000 0.191 89 E C -0.067 176.473 176.600 -0.100 0.000 0.982 89 E CA 1.143 57.418 56.400 -0.208 0.000 0.809 89 E CB 0.074 29.511 29.700 -0.438 0.000 0.756 89 E HN 0.779 nan 8.360 nan 0.000 0.459 90 H N -3.083 116.021 119.070 0.057 0.000 2.917 90 H HA 0.656 5.214 4.556 0.003 0.000 0.299 90 H C -1.400 173.862 175.328 -0.109 0.000 1.418 90 H CA -0.760 55.279 56.048 -0.015 0.000 1.138 90 H CB 0.752 30.496 29.762 -0.030 0.000 1.830 90 H HN -0.005 nan 8.280 nan 0.000 0.514 91 A N 0.681 123.453 122.820 -0.080 0.000 2.303 91 A HA 0.588 4.911 4.320 0.004 0.000 0.320 91 A C -0.779 176.742 177.584 -0.105 0.000 1.192 91 A CA -0.714 51.080 52.037 -0.405 0.000 0.821 91 A CB 0.486 18.870 19.000 -1.027 0.000 1.188 91 A HN 0.640 nan 8.150 nan 0.000 0.492 92 E N 1.001 121.216 120.200 0.025 0.000 2.183 92 E HA 0.560 4.912 4.350 0.004 0.000 0.271 92 E C -1.288 175.351 176.600 0.066 0.000 0.919 92 E CA -0.733 55.679 56.400 0.019 0.000 0.781 92 E CB 2.459 32.176 29.700 0.027 0.000 1.140 92 E HN 0.348 nan 8.360 nan 0.000 0.402 93 V N 3.322 123.282 119.914 0.078 0.000 2.443 93 V HA 0.325 4.447 4.120 0.004 0.000 0.293 93 V C -0.707 175.543 176.094 0.259 0.000 1.021 93 V CA -0.792 61.608 62.300 0.166 0.000 0.848 93 V CB 1.618 33.532 31.823 0.152 0.000 0.998 93 V HN 0.408 nan 8.190 nan 0.000 0.424 94 V N 6.514 126.588 119.914 0.267 0.000 2.487 94 V HA 0.753 4.875 4.120 0.004 0.000 0.298 94 V C -0.641 175.667 176.094 0.357 0.000 1.028 94 V CA -0.570 61.866 62.300 0.227 0.000 0.860 94 V CB 1.366 33.282 31.823 0.154 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 0.817 120.842 119.950 0.124 0.000 2.678 95 F HA 0.693 5.229 4.527 0.013 0.000 0.308 95 F C -0.386 175.476 175.800 0.104 0.000 1.118 95 F CA -0.912 57.146 58.000 0.097 0.000 0.959 95 F CB 1.074 40.112 39.000 0.063 0.000 1.305 95 F HN 0.249 nan 8.300 nan 0.000 0.443 96 T N 2.390 117.047 114.554 0.171 0.000 2.851 96 T HA 0.667 5.019 4.350 0.004 0.000 0.298 96 T C -0.067 174.724 174.700 0.151 0.000 0.977 96 T CA 0.204 62.355 62.100 0.084 0.000 1.126 96 T CB 0.848 69.764 68.868 0.079 0.000 0.916 96 T HN 0.934 nan 8.240 nan 0.000 0.529 97 A N 3.509 126.340 122.820 0.018 0.000 2.374 97 A HA 0.690 5.013 4.320 0.004 0.000 0.317 97 A C 0.555 178.087 177.584 -0.087 0.000 1.094 97 A CA -0.889 51.078 52.037 -0.117 0.000 0.765 97 A CB 0.574 19.190 19.000 -0.640 0.000 1.268 97 A HN 0.820 nan 8.150 nan 0.000 0.438 98 N N 0.644 119.374 118.700 0.050 0.000 2.782 98 N HA -0.174 4.569 4.740 0.004 0.000 0.251 98 N C 0.226 175.742 175.510 0.010 0.000 1.101 98 N CA 1.320 54.371 53.050 0.003 0.000 0.764 98 N CB -0.814 37.572 38.487 -0.168 0.000 1.122 98 N HN 0.936 nan 8.380 nan 0.000 0.561 99 D N -1.042 119.382 120.400 0.040 0.000 2.355 99 D HA 0.040 4.683 4.640 0.004 0.000 0.218 99 D C 0.340 176.656 176.300 0.027 0.000 1.004 99 D CA 0.392 54.407 54.000 0.025 0.000 0.880 99 D CB -0.077 40.739 40.800 0.028 0.000 0.911 99 D HN 0.119 nan 8.370 nan 0.000 0.528 100 S N -0.157 115.565 115.700 0.037 0.000 2.624 100 S HA 0.574 5.046 4.470 0.004 0.000 0.246 100 S C 0.524 175.137 174.600 0.022 0.000 1.072 100 S CA -0.159 58.057 58.200 0.027 0.000 1.045 100 S CB 0.740 63.957 63.200 0.028 0.000 0.851 100 S HN 0.741 nan 8.310 nan 0.000 0.480 101 G N 2.771 111.584 108.800 0.021 0.000 2.661 101 G HA2 -0.084 3.879 3.960 0.004 0.000 0.685 101 G HA3 -0.084 3.879 3.960 0.004 0.000 0.685 101 G C -3.459 171.456 174.900 0.026 0.000 1.298 101 G CA -1.364 43.748 45.100 0.019 0.000 0.855 101 G HN 0.107 nan 8.290 nan 0.000 0.560 102 P HA 0.378 nan 4.420 nan 0.000 0.268 102 P C -0.215 177.111 177.300 0.042 0.000 1.204 102 P CA 0.196 63.327 63.100 0.051 0.000 0.768 102 P CB 0.655 32.392 31.700 0.061 0.000 0.842 103 R N 2.434 122.975 120.500 0.067 0.000 2.867 103 R HA 0.502 4.844 4.340 0.004 0.000 0.268 103 R C 0.182 176.445 176.300 -0.062 0.000 1.014 103 R CA -0.967 55.075 56.100 -0.097 0.000 0.946 103 R CB 1.839 31.929 30.300 -0.350 0.000 1.208 103 R HN 0.472 nan 8.270 nan 0.000 0.477 104 R N 1.240 121.625 120.500 -0.193 0.000 2.346 104 R HA 0.419 4.761 4.340 0.004 0.000 0.311 104 R C -0.844 175.284 176.300 -0.286 0.000 0.983 104 R CA -0.523 55.532 56.100 -0.074 0.000 0.880 104 R CB 1.107 31.390 30.300 -0.028 0.000 1.100 104 R HN 0.450 nan 8.270 nan 0.000 0.453 105 Y N 0.364 120.702 120.300 0.063 0.000 2.341 105 Y HA 0.263 4.813 4.550 0.001 0.000 0.338 105 Y C 0.227 176.089 175.900 -0.063 0.000 0.965 105 Y CA -0.645 57.451 58.100 -0.007 0.000 1.108 105 Y CB 2.379 40.856 38.460 0.030 0.000 1.180 105 Y HN 0.396 nan 8.280 nan 0.000 0.458 106 T N 5.324 119.891 114.554 0.022 0.000 2.758 106 T HA 0.468 4.820 4.350 0.004 0.000 0.285 106 T C -0.398 174.269 174.700 -0.055 0.000 0.981 106 T CA -0.513 61.570 62.100 -0.029 0.000 0.965 106 T CB 0.325 69.166 68.868 -0.043 0.000 0.927 106 T HN 0.261 nan 8.240 nan 0.000 0.448 107 I N 3.488 124.013 120.570 -0.076 0.000 2.307 107 I HA 0.535 4.708 4.170 0.004 0.000 0.289 107 I C 0.443 176.517 176.117 -0.072 0.000 1.021 107 I CA -0.966 60.278 61.300 -0.092 0.000 1.224 107 I CB 0.381 38.325 38.000 -0.094 0.000 1.376 107 I HN 0.639 nan 8.210 nan 0.000 0.470 108 A N 5.623 128.410 122.820 -0.054 0.000 2.324 108 A HA 0.931 5.254 4.320 0.004 0.000 0.330 108 A C -0.339 177.232 177.584 -0.022 0.000 1.165 108 A CA -0.488 51.524 52.037 -0.043 0.000 0.813 108 A CB 1.422 20.404 19.000 -0.031 0.000 1.197 108 A HN 0.804 nan 8.150 nan 0.000 0.484 109 A N 1.374 124.177 122.820 -0.028 0.000 2.393 109 A HA 0.686 5.009 4.320 0.004 0.000 0.306 109 A C -1.407 176.183 177.584 0.009 0.000 1.050 109 A CA -0.420 51.617 52.037 0.000 0.000 0.724 109 A CB 1.279 20.249 19.000 -0.050 0.000 1.248 109 A HN 1.594 nan 8.150 nan 0.000 0.424 110 L N 3.054 124.321 121.223 0.073 0.000 2.319 110 L HA 0.683 5.026 4.340 0.004 0.000 0.281 110 L C -1.342 175.634 176.870 0.176 0.000 1.005 110 L CA -0.226 54.669 54.840 0.093 0.000 0.828 110 L CB 0.938 43.049 42.059 0.086 0.000 1.227 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.245 125.591 121.223 0.205 0.000 2.317 111 L HA 0.707 5.049 4.340 0.004 0.000 0.281 111 L C -0.021 177.200 176.870 0.585 0.000 1.024 111 L CA -0.384 54.693 54.840 0.395 0.000 0.810 111 L CB 1.768 44.024 42.059 0.329 0.000 1.240 111 L HN 0.622 nan 8.230 nan 0.000 0.427 112 S N 1.793 117.802 115.700 0.517 0.000 2.634 112 S HA 0.460 4.933 4.470 0.004 0.000 0.296 112 S C -2.080 172.450 174.600 -0.117 0.000 1.104 112 S CA -1.009 57.334 58.200 0.239 0.000 0.920 112 S CB 2.349 65.631 63.200 0.136 0.000 1.111 112 S HN 0.359 nan 8.310 nan 0.000 0.493 113 P HA -0.027 nan 4.420 nan 0.000 0.216 113 P C 0.042 177.223 177.300 -0.198 0.000 1.150 113 P CA 1.322 63.955 63.100 -0.778 0.000 0.837 113 P CB 0.061 31.438 31.700 -0.539 0.000 0.786 114 Y N -2.042 118.208 120.300 -0.084 0.000 2.612 114 Y HA 0.453 5.005 4.550 0.003 0.000 0.250 114 Y C 0.705 176.696 175.900 0.152 0.000 1.175 114 Y CA -0.092 58.011 58.100 0.005 0.000 1.205 114 Y CB 0.586 38.954 38.460 -0.153 0.000 1.201 114 Y HN -0.176 nan 8.280 nan 0.000 0.532 115 S N -0.105 115.799 115.700 0.339 0.000 2.547 115 S HA 0.661 5.134 4.470 0.004 0.000 0.270 115 S C -1.848 172.902 174.600 0.250 0.000 1.150 115 S CA -0.513 57.820 58.200 0.221 0.000 0.850 115 S CB 0.851 64.111 63.200 0.099 0.000 1.118 115 S HN 0.178 nan 8.310 nan 0.000 0.461 116 Y N -0.110 120.221 120.300 0.052 0.000 2.597 116 Y HA 0.827 5.378 4.550 0.001 0.000 0.340 116 Y C -0.694 175.218 175.900 0.019 0.000 1.097 116 Y CA -0.881 57.245 58.100 0.042 0.000 1.037 116 Y CB 0.982 39.451 38.460 0.015 0.000 1.305 116 Y HN 0.655 nan 8.280 nan 0.000 0.463 117 S N 0.617 116.434 115.700 0.194 0.000 2.566 117 S HA 0.831 5.304 4.470 0.004 0.000 0.298 117 S C -0.957 173.752 174.600 0.182 0.000 1.083 117 S CA -0.630 57.642 58.200 0.120 0.000 0.978 117 S CB 2.017 65.253 63.200 0.060 0.000 1.073 117 S HN 1.046 nan 8.310 nan 0.000 0.491 118 T N 0.623 115.261 114.554 0.139 0.000 2.909 118 T HA 0.712 5.065 4.350 0.004 0.000 0.299 118 T C -1.062 173.668 174.700 0.051 0.000 1.073 118 T CA -0.233 61.929 62.100 0.104 0.000 0.999 118 T CB 1.958 70.909 68.868 0.138 0.000 1.098 118 T HN 0.874 nan 8.240 nan 0.000 0.477 119 T N 1.519 116.084 114.554 0.019 0.000 2.883 119 T HA 0.815 5.167 4.350 0.004 0.000 0.296 119 T C -1.506 173.174 174.700 -0.033 0.000 1.117 119 T CA -0.268 61.831 62.100 -0.002 0.000 1.006 119 T CB 1.402 70.270 68.868 -0.000 0.000 1.191 119 T HN 0.966 nan 8.240 nan 0.000 0.508 120 A N 1.670 124.464 122.820 -0.044 0.000 2.365 120 A HA 0.793 5.115 4.320 0.004 0.000 0.318 120 A C -1.207 176.348 177.584 -0.048 0.000 1.091 120 A CA -0.541 51.455 52.037 -0.069 0.000 0.763 120 A CB 1.538 20.476 19.000 -0.104 0.000 1.248 120 A HN 0.688 nan 8.150 nan 0.000 0.442 121 V N 2.564 122.447 119.914 -0.053 0.000 2.378 121 V HA 0.463 4.586 4.120 0.004 0.000 0.288 121 V C -0.579 175.457 176.094 -0.097 0.000 1.016 121 V CA -0.462 61.803 62.300 -0.058 0.000 0.840 121 V CB 1.290 33.085 31.823 -0.047 0.000 0.994 121 V HN 0.638 nan 8.190 nan 0.000 0.431 122 V N 4.440 124.277 119.914 -0.129 0.000 2.409 122 V HA 0.708 4.830 4.120 0.004 0.000 0.291 122 V C 0.215 176.189 176.094 -0.201 0.000 1.020 122 V CA -0.337 61.809 62.300 -0.257 0.000 0.848 122 V CB 1.994 33.660 31.823 -0.262 0.000 0.990 122 V HN 0.999 nan 8.190 nan 0.000 0.430 123 T N 0.629 115.049 114.554 -0.224 0.000 2.893 123 T HA 0.522 4.874 4.350 0.004 0.000 0.291 123 T C -0.681 173.939 174.700 -0.134 0.000 1.028 123 T CA -0.813 61.206 62.100 -0.134 0.000 0.995 123 T CB 2.046 70.861 68.868 -0.088 0.000 1.051 123 T HN 0.431 nan 8.240 nan 0.000 0.470 124 N N 3.343 121.993 118.700 -0.083 0.000 2.469 124 N HA 0.439 5.182 4.740 0.004 0.000 0.253 124 N C -1.905 173.585 175.510 -0.034 0.000 0.970 124 N CA -1.491 51.524 53.050 -0.058 0.000 0.940 124 N CB 0.590 39.052 38.487 -0.043 0.000 1.128 124 N HN 0.641 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726