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 1g1o_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESSDSHGLTT 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 0.000 177.398 177.300 0.163 0.000 1.155 11 P CA 0.000 63.166 63.100 0.111 0.000 0.800 11 P CB 0.000 31.770 31.700 0.116 0.000 0.726 12 L N 1.625 122.912 121.223 0.106 0.000 2.446 12 L HA 0.630 4.970 4.340 0.000 0.000 0.268 12 L C -1.276 175.625 176.870 0.053 0.000 0.975 12 L CA -0.367 54.526 54.840 0.089 0.000 0.848 12 L CB 1.524 43.611 42.059 0.046 0.000 1.225 12 L HN -0.059 nan 8.230 nan 0.000 0.410 13 M N 4.533 124.158 119.600 0.041 0.000 2.535 13 M HA 0.557 5.037 4.480 0.000 0.000 0.314 13 M C -1.160 175.137 176.300 -0.004 0.000 1.153 13 M CA -0.866 54.441 55.300 0.013 0.000 0.924 13 M CB 2.647 35.250 32.600 0.006 0.000 1.710 13 M HN 0.196 nan 8.290 nan 0.000 0.451 14 V N 2.876 122.778 119.914 -0.019 0.000 2.409 14 V HA 0.407 4.527 4.120 0.000 0.000 0.290 14 V C -0.599 175.466 176.094 -0.048 0.000 1.017 14 V CA -0.845 61.434 62.300 -0.036 0.000 0.841 14 V CB 1.564 33.363 31.823 -0.040 0.000 1.003 14 V HN 0.748 nan 8.190 nan 0.000 0.426 15 K N 3.686 124.056 120.400 -0.049 0.000 2.206 15 K HA 0.799 5.119 4.320 0.000 0.000 0.264 15 K C -1.190 175.367 176.600 -0.071 0.000 0.967 15 K CA -0.677 55.577 56.287 -0.054 0.000 0.844 15 K CB 2.523 35.000 32.500 -0.038 0.000 1.099 15 K HN 0.439 nan 8.250 nan 0.000 0.441 16 V N 4.654 124.510 119.914 -0.097 0.000 2.531 16 V HA 0.417 4.537 4.120 0.000 0.000 0.301 16 V C -0.486 175.530 176.094 -0.131 0.000 1.034 16 V CA -0.950 61.270 62.300 -0.134 0.000 0.865 16 V CB 1.469 33.162 31.823 -0.217 0.000 0.995 16 V HN 0.611 nan 8.190 nan 0.000 0.424 17 L N 3.304 124.472 121.223 -0.092 0.000 2.334 17 L HA 0.616 4.956 4.340 0.000 0.000 0.276 17 L C -0.502 176.347 176.870 -0.034 0.000 1.014 17 L CA -0.525 54.285 54.840 -0.049 0.000 0.815 17 L CB 1.969 44.028 42.059 0.000 0.000 1.268 17 L HN 0.568 nan 8.230 nan 0.000 0.428 18 D N 1.881 122.283 120.400 0.003 0.000 2.373 18 D HA 0.317 4.957 4.640 0.000 0.000 0.227 18 D C 0.477 176.893 176.300 0.193 0.000 1.091 18 D CA -0.316 53.755 54.000 0.119 0.000 0.840 18 D CB 2.116 43.005 40.800 0.147 0.000 1.060 18 D HN 0.610 nan 8.370 nan 0.000 0.502 19 A N 3.265 126.237 122.820 0.253 0.000 2.208 19 A HA 0.055 4.375 4.320 0.000 0.000 0.209 19 A C 1.741 179.442 177.584 0.195 0.000 1.161 19 A CA 0.358 52.509 52.037 0.190 0.000 0.782 19 A CB 0.202 19.303 19.000 0.169 0.000 0.816 19 A HN 0.480 nan 8.150 nan 0.000 0.477 20 V N -0.775 119.312 119.914 0.287 0.000 2.685 20 V HA -0.006 4.114 4.120 0.000 0.000 0.244 20 V C 2.177 178.386 176.094 0.191 0.000 1.054 20 V CA 1.273 63.714 62.300 0.235 0.000 1.076 20 V CB -0.465 31.549 31.823 0.317 0.000 0.725 20 V HN 0.499 nan 8.190 nan 0.000 0.467 21 R N 0.217 120.843 120.500 0.211 0.000 2.334 21 R HA 0.299 4.639 4.340 0.000 0.000 0.212 21 R C 1.341 177.706 176.300 0.108 0.000 0.897 21 R CA 0.600 56.788 56.100 0.147 0.000 1.056 21 R CB 0.511 30.902 30.300 0.152 0.000 1.046 21 R HN 0.508 nan 8.270 nan 0.000 0.513 22 G N 2.280 111.145 108.800 0.109 0.000 2.314 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 22 G C -0.177 174.761 174.900 0.062 0.000 1.059 22 G CA 0.650 45.796 45.100 0.077 0.000 0.982 22 G HN 0.448 nan 8.290 nan 0.000 0.505 23 S N -1.576 114.164 115.700 0.066 0.000 2.611 23 S HA 0.850 5.320 4.470 0.000 0.000 0.268 23 S C -2.984 171.634 174.600 0.030 0.000 1.156 23 S CA -0.947 57.280 58.200 0.046 0.000 0.817 23 S CB 2.834 66.065 63.200 0.051 0.000 1.122 23 S HN 0.301 nan 8.310 nan 0.000 0.466 24 P HA 0.339 nan 4.420 nan 0.000 0.270 24 P C -0.784 176.494 177.300 -0.038 0.000 1.223 24 P CA -0.140 62.945 63.100 -0.025 0.000 0.785 24 P CB 0.255 31.941 31.700 -0.023 0.000 0.923 25 A N 3.593 126.329 122.820 -0.140 0.000 2.316 25 A HA 0.424 4.744 4.320 0.000 0.000 0.311 25 A C 0.472 177.980 177.584 -0.126 0.000 1.339 25 A CA -0.644 51.231 52.037 -0.270 0.000 0.960 25 A CB -0.836 17.704 19.000 -0.767 0.000 1.152 25 A HN 0.425 nan 8.150 nan 0.000 0.547 26 I N 1.685 122.278 120.570 0.038 0.000 2.532 26 I HA 0.141 4.311 4.170 0.000 0.000 0.292 26 I C 0.695 176.845 176.117 0.055 0.000 1.014 26 I CA -0.331 60.986 61.300 0.028 0.000 1.340 26 I CB 0.706 38.727 38.000 0.035 0.000 1.422 26 I HN 0.877 nan 8.210 nan 0.000 0.528 27 N N 1.888 120.594 118.700 0.010 0.000 2.740 27 N HA -0.141 4.599 4.740 0.000 0.000 0.248 27 N C -0.871 174.651 175.510 0.020 0.000 1.062 27 N CA -0.242 52.814 53.050 0.011 0.000 0.704 27 N CB -0.635 37.865 38.487 0.021 0.000 0.968 27 N HN 0.220 nan 8.380 nan 0.000 0.547 28 V N 0.917 120.813 119.914 -0.029 0.000 2.465 28 V HA 0.533 4.653 4.120 0.000 0.000 0.279 28 V C 0.842 176.900 176.094 -0.059 0.000 1.045 28 V CA -0.480 61.784 62.300 -0.060 0.000 0.938 28 V CB 1.494 33.197 31.823 -0.200 0.000 0.986 28 V HN 0.322 nan 8.190 nan 0.000 0.467 29 A N 5.277 128.083 122.820 -0.023 0.000 2.440 29 A HA 0.624 4.944 4.320 0.000 0.000 0.251 29 A C -0.387 177.160 177.584 -0.062 0.000 1.089 29 A CA -0.183 51.834 52.037 -0.033 0.000 0.779 29 A CB 0.421 19.483 19.000 0.103 0.000 1.022 29 A HN 0.744 nan 8.150 nan 0.000 0.492 30 V N 3.929 123.722 119.914 -0.201 0.000 2.525 30 V HA 0.348 4.468 4.120 0.000 0.000 0.299 30 V C -1.159 174.744 176.094 -0.320 0.000 1.034 30 V CA -0.493 61.718 62.300 -0.149 0.000 0.863 30 V CB 1.499 33.256 31.823 -0.109 0.000 0.999 30 V HN 0.971 nan 8.190 nan 0.000 0.423 31 H N 2.383 121.476 119.070 0.037 0.000 2.708 31 H HA 0.624 5.180 4.556 -0.000 0.000 0.320 31 H C -0.501 174.910 175.328 0.139 0.000 0.991 31 H CA -0.512 55.564 56.048 0.047 0.000 1.243 31 H CB 1.839 31.665 29.762 0.107 0.000 1.446 31 H HN 0.455 nan 8.280 nan 0.000 0.502 32 V N 4.779 124.765 119.914 0.119 0.000 2.439 32 V HA 0.294 4.414 4.120 0.000 0.000 0.282 32 V C -0.317 175.880 176.094 0.171 0.000 1.039 32 V CA -0.418 62.011 62.300 0.214 0.000 0.913 32 V CB 0.175 32.115 31.823 0.194 0.000 0.983 32 V HN 0.492 nan 8.190 nan 0.000 0.460 33 F N 2.944 122.966 119.950 0.120 0.000 2.594 33 F HA 0.759 5.286 4.527 0.000 0.000 0.335 33 F C 0.276 176.243 175.800 0.279 0.000 1.058 33 F CA -1.150 56.978 58.000 0.213 0.000 0.981 33 F CB 1.595 40.659 39.000 0.106 0.000 1.289 33 F HN 0.315 nan 8.300 nan 0.000 0.490 34 R N 1.385 122.196 120.500 0.519 0.000 2.575 34 R HA 0.319 4.659 4.340 0.000 0.000 0.293 34 R C -0.954 175.403 176.300 0.094 0.000 0.983 34 R CA -0.867 55.300 56.100 0.113 0.000 0.887 34 R CB 1.552 31.929 30.300 0.129 0.000 1.184 34 R HN 0.708 nan 8.270 nan 0.000 0.445 35 K N 2.961 123.229 120.400 -0.219 0.000 2.472 35 K HA 0.133 4.453 4.320 0.000 0.000 0.280 35 K C -0.727 175.660 176.600 -0.355 0.000 1.028 35 K CA 0.198 56.139 56.287 -0.577 0.000 1.045 35 K CB 0.684 32.789 32.500 -0.659 0.000 0.902 35 K HN 0.640 nan 8.250 nan 0.000 0.478 36 A N 3.673 126.298 122.820 -0.324 0.000 2.302 36 A HA 0.455 4.775 4.320 0.000 0.000 0.285 36 A C 1.147 178.616 177.584 -0.191 0.000 1.105 36 A CA 0.156 52.082 52.037 -0.185 0.000 0.816 36 A CB 0.987 19.915 19.000 -0.119 0.000 1.067 36 A HN 0.956 nan 8.150 nan 0.000 0.489 37 A N 1.277 124.022 122.820 -0.126 0.000 1.971 37 A HA -0.211 4.109 4.320 0.000 0.000 0.222 37 A C 1.234 178.750 177.584 -0.114 0.000 1.182 37 A CA 2.174 54.147 52.037 -0.108 0.000 0.649 37 A CB -0.616 18.342 19.000 -0.069 0.000 0.818 37 A HN 0.876 nan 8.150 nan 0.000 0.458 38 D N -0.925 119.407 120.400 -0.113 0.000 2.434 38 D HA 0.195 4.835 4.640 0.000 0.000 0.232 38 D C -0.847 175.365 176.300 -0.148 0.000 1.166 38 D CA 0.296 54.232 54.000 -0.106 0.000 0.830 38 D CB -0.674 40.080 40.800 -0.077 0.000 0.960 38 D HN 0.330 nan 8.370 nan 0.000 0.497 39 D N 0.268 120.543 120.400 -0.209 0.000 2.746 39 D HA -0.143 4.497 4.640 0.000 0.000 0.241 39 D C -0.112 175.963 176.300 -0.376 0.000 1.140 39 D CA 1.376 55.198 54.000 -0.298 0.000 0.707 39 D CB -1.796 38.876 40.800 -0.213 0.000 1.034 39 D HN 0.555 nan 8.370 nan 0.000 0.423 40 T N -3.961 110.330 114.554 -0.439 0.000 2.716 40 T HA 0.722 5.072 4.350 0.000 0.000 0.286 40 T C -0.887 173.485 174.700 -0.547 0.000 1.052 40 T CA -1.124 60.727 62.100 -0.416 0.000 1.024 40 T CB 1.289 70.069 68.868 -0.147 0.000 1.349 40 T HN 0.158 nan 8.240 nan 0.000 0.525 41 W N 1.167 122.489 121.300 0.037 0.000 2.338 41 W HA 0.503 5.163 4.660 -0.000 0.000 0.315 41 W C -0.214 176.467 176.519 0.269 0.000 1.005 41 W CA -0.615 56.810 57.345 0.133 0.000 1.380 41 W CB 0.910 30.405 29.460 0.059 0.000 1.235 41 W HN 0.589 nan 8.180 nan 0.000 0.409 42 E N 3.782 124.227 120.200 0.407 0.000 2.227 42 E HA 0.252 4.602 4.350 0.000 0.000 0.282 42 E C -2.186 174.550 176.600 0.226 0.000 1.015 42 E CA -2.010 54.548 56.400 0.263 0.000 0.823 42 E CB 1.001 30.791 29.700 0.150 0.000 1.081 42 E HN -0.073 nan 8.360 nan 0.000 0.396 43 P HA -0.108 nan 4.420 nan 0.000 0.265 43 P C -0.801 176.494 177.300 -0.009 0.000 1.187 43 P CA 0.577 63.519 63.100 -0.264 0.000 0.766 43 P CB 0.345 31.895 31.700 -0.250 0.000 0.820 44 F N 2.846 122.705 119.950 -0.151 0.000 2.581 44 F HA 0.518 5.045 4.527 0.000 0.000 0.278 44 F C 0.332 176.104 175.800 -0.046 0.000 1.000 44 F CA 0.394 58.386 58.000 -0.014 0.000 1.230 44 F CB 0.426 39.497 39.000 0.118 0.000 1.008 44 F HN 0.315 nan 8.300 nan 0.000 0.695 45 A N -0.379 122.497 122.820 0.092 0.000 2.556 45 A HA 0.668 4.988 4.320 0.000 0.000 0.294 45 A C -1.209 176.333 177.584 -0.071 0.000 1.091 45 A CA -0.313 51.727 52.037 0.004 0.000 0.704 45 A CB 1.263 20.331 19.000 0.113 0.000 1.300 45 A HN 0.049 nan 8.150 nan 0.000 0.406 46 S N -0.252 115.390 115.700 -0.096 0.000 2.521 46 S HA 0.859 5.329 4.470 0.000 0.000 0.295 46 S C -0.283 174.226 174.600 -0.152 0.000 1.098 46 S CA 0.321 58.434 58.200 -0.145 0.000 0.999 46 S CB 1.357 64.502 63.200 -0.093 0.000 1.034 46 S HN 2.465 nan 8.310 nan 0.000 0.483 47 G N 3.047 111.708 108.800 -0.231 0.000 2.355 47 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 47 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 47 G C -2.331 172.462 174.900 -0.178 0.000 1.507 47 G CA -0.812 44.190 45.100 -0.163 0.000 0.823 47 G HN 0.681 nan 8.290 nan 0.000 0.569 48 K N 0.728 121.063 120.400 -0.110 0.000 2.427 48 K HA 0.545 4.865 4.320 0.000 0.000 0.252 48 K C 0.093 176.653 176.600 -0.067 0.000 0.931 48 K CA -0.761 55.474 56.287 -0.086 0.000 0.793 48 K CB 2.077 34.544 32.500 -0.055 0.000 1.211 48 K HN 0.863 nan 8.250 nan 0.000 0.426 49 T N -0.504 114.008 114.554 -0.071 0.000 2.800 49 T HA 0.100 4.450 4.350 0.000 0.000 0.283 49 T C 0.371 175.044 174.700 -0.044 0.000 0.999 49 T CA -0.241 61.820 62.100 -0.065 0.000 1.176 49 T CB 0.123 68.939 68.868 -0.087 0.000 0.973 49 T HN 0.637 nan 8.240 nan 0.000 0.519 50 S N 1.536 117.213 115.700 -0.038 0.000 2.454 50 S HA 0.710 5.180 4.470 0.000 0.000 0.306 50 S C 0.088 174.675 174.600 -0.022 0.000 1.100 50 S CA -0.509 57.675 58.200 -0.027 0.000 1.087 50 S CB 0.840 64.025 63.200 -0.026 0.000 1.019 50 S HN 1.253 nan 8.310 nan 0.000 0.480 51 E N 0.052 120.243 120.200 -0.015 0.000 2.175 51 E HA 0.811 5.161 4.350 0.000 0.000 0.278 51 E C -0.273 176.321 176.600 -0.009 0.000 0.969 51 E CA -0.472 55.921 56.400 -0.012 0.000 0.796 51 E CB 0.909 30.605 29.700 -0.006 0.000 1.104 51 E HN 1.944 nan 8.360 nan 0.000 0.395 52 S N 0.211 115.905 115.700 -0.009 0.000 2.590 52 S HA 0.825 5.295 4.470 0.000 0.000 0.286 52 S C 0.782 175.378 174.600 -0.007 0.000 1.147 52 S CA 0.506 58.702 58.200 -0.007 0.000 0.963 52 S CB -0.146 63.049 63.200 -0.008 0.000 1.124 52 S HN 2.310 nan 8.310 nan 0.000 0.458 53 S N 0.696 116.393 115.700 -0.005 0.000 3.790 53 S HA 0.117 4.587 4.470 0.000 0.000 0.628 53 S C 1.253 175.851 174.600 -0.004 0.000 2.348 53 S CA 2.285 60.483 58.200 -0.004 0.000 3.927 53 S CB -1.663 61.534 63.200 -0.005 0.000 0.236 53 S HN 2.385 nan 8.310 nan 0.000 0.953 54 D N 0.160 120.557 120.400 -0.005 0.000 2.349 54 D HA 0.668 5.308 4.640 0.000 0.000 0.214 54 D C 1.163 177.457 176.300 -0.009 0.000 1.063 54 D CA 1.500 55.496 54.000 -0.006 0.000 0.847 54 D CB -0.584 40.213 40.800 -0.005 0.000 0.933 54 D HN 1.930 nan 8.370 nan 0.000 0.513 55 S N -0.386 115.308 115.700 -0.010 0.000 2.686 55 S HA 0.477 4.947 4.470 0.000 0.000 0.324 55 S C 1.156 175.746 174.600 -0.017 0.000 1.172 55 S CA 0.526 58.718 58.200 -0.014 0.000 1.127 55 S CB -1.244 61.948 63.200 -0.012 0.000 1.338 55 S HN 0.888 nan 8.310 nan 0.000 0.547 56 H N 2.054 121.111 119.070 -0.021 0.000 2.476 56 H HA 0.535 5.091 4.556 0.000 0.000 0.292 56 H C 1.663 176.968 175.328 -0.037 0.000 1.019 56 H CA 0.789 56.821 56.048 -0.027 0.000 1.330 56 H CB -0.542 29.203 29.762 -0.028 0.000 1.451 56 H HN 0.870 nan 8.280 nan 0.000 0.535 57 G N -0.630 108.147 108.800 -0.039 0.000 2.413 57 G HA2 0.453 4.413 3.960 0.000 0.000 0.300 57 G HA3 0.453 4.413 3.960 0.000 0.000 0.300 57 G C 0.285 175.160 174.900 -0.042 0.000 1.370 57 G CA 1.156 46.228 45.100 -0.046 0.000 1.110 57 G HN 1.417 nan 8.290 nan 0.000 0.596 58 L N -1.754 119.445 121.223 -0.041 0.000 2.362 58 L HA 0.939 5.279 4.340 0.000 0.000 0.275 58 L C 0.657 177.513 176.870 -0.024 0.000 0.998 58 L CA -0.265 54.553 54.840 -0.038 0.000 0.820 58 L CB 0.766 42.793 42.059 -0.052 0.000 1.270 58 L HN 1.374 nan 8.230 nan 0.000 0.415 59 T N 1.212 115.755 114.554 -0.019 0.000 2.770 59 T HA 0.774 5.124 4.350 0.000 0.000 0.297 59 T C 0.452 175.149 174.700 -0.004 0.000 0.997 59 T CA 0.062 62.158 62.100 -0.007 0.000 0.949 59 T CB 0.032 68.896 68.868 -0.006 0.000 0.941 59 T HN 1.771 nan 8.240 nan 0.000 0.457 60 T N 1.099 115.660 114.554 0.010 0.000 2.882 60 T HA 0.648 4.998 4.350 0.000 0.000 0.287 60 T C 1.218 175.930 174.700 0.020 0.000 0.992 60 T CA 0.296 62.405 62.100 0.016 0.000 1.076 60 T CB 0.172 69.069 68.868 0.049 0.000 0.961 60 T HN 0.726 nan 8.240 nan 0.000 0.490 61 E N 1.539 121.740 120.200 0.002 0.000 2.086 61 E HA 0.349 4.699 4.350 0.000 0.000 0.190 61 E C 1.217 177.822 176.600 0.008 0.000 0.975 61 E CA 1.088 57.488 56.400 -0.000 0.000 0.813 61 E CB -1.356 28.333 29.700 -0.018 0.000 0.768 61 E HN 1.191 nan 8.360 nan 0.000 0.457 62 E N 0.001 120.193 120.200 -0.012 0.000 2.508 62 E HA 0.406 4.756 4.350 0.000 0.000 0.266 62 E C 0.212 176.876 176.600 0.106 0.000 1.010 62 E CA 0.515 56.898 56.400 -0.028 0.000 0.955 62 E CB -0.530 29.043 29.700 -0.212 0.000 0.946 62 E HN 1.091 nan 8.360 nan 0.000 0.454 63 E N -1.177 119.097 120.200 0.123 0.000 2.238 63 E HA 0.695 5.045 4.350 0.000 0.000 0.267 63 E C -0.219 176.544 176.600 0.272 0.000 0.887 63 E CA -0.395 56.105 56.400 0.167 0.000 0.769 63 E CB 1.162 30.922 29.700 0.100 0.000 1.187 63 E HN 1.668 nan 8.360 nan 0.000 0.416 64 F N 0.115 120.184 119.950 0.198 0.000 2.364 64 F HA 0.829 5.356 4.527 0.000 0.000 0.316 64 F C 0.817 176.722 175.800 0.174 0.000 1.133 64 F CA -0.368 57.733 58.000 0.168 0.000 1.051 64 F CB 0.742 39.598 39.000 -0.240 0.000 1.342 64 F HN 1.147 nan 8.300 nan 0.000 0.507 65 V N -1.439 118.605 119.914 0.216 0.000 2.971 65 V HA 0.557 4.677 4.120 0.000 0.000 0.309 65 V C -0.459 175.753 176.094 0.196 0.000 1.130 65 V CA -1.334 61.071 62.300 0.175 0.000 0.964 65 V CB 1.154 33.071 31.823 0.157 0.000 1.029 65 V HN 1.156 nan 8.190 nan 0.000 0.427 66 E N 0.834 121.119 120.200 0.143 0.000 2.696 66 E HA 0.359 4.709 4.350 0.000 0.000 0.270 66 E C 0.312 176.975 176.600 0.105 0.000 0.958 66 E CA 1.687 58.165 56.400 0.129 0.000 0.964 66 E CB 0.180 29.930 29.700 0.083 0.000 0.948 66 E HN 1.590 nan 8.360 nan 0.000 0.472 67 G N 2.529 111.378 108.800 0.081 0.000 2.352 67 G HA2 0.119 4.079 3.960 0.000 0.000 0.302 67 G HA3 0.119 4.079 3.960 0.000 0.000 0.302 67 G C -1.183 173.586 174.900 -0.217 0.000 1.370 67 G CA -0.868 44.164 45.100 -0.113 0.000 0.918 67 G HN 0.508 nan 8.290 nan 0.000 0.610 68 I N 0.801 121.135 120.570 -0.394 0.000 2.365 68 I HA 0.489 4.659 4.170 0.000 0.000 0.291 68 I C -0.546 175.241 176.117 -0.549 0.000 1.004 68 I CA -0.518 60.582 61.300 -0.334 0.000 1.311 68 I CB 1.000 38.893 38.000 -0.178 0.000 1.401 68 I HN 0.425 nan 8.210 nan 0.000 0.491 69 Y N 4.631 124.675 120.300 -0.427 0.000 2.570 69 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 69 Y C -0.160 175.537 175.900 -0.340 0.000 1.014 69 Y CA -1.030 56.845 58.100 -0.376 0.000 1.063 69 Y CB 1.804 39.812 38.460 -0.753 0.000 1.272 69 Y HN 0.369 nan 8.280 nan 0.000 0.477 70 K N 1.197 121.525 120.400 -0.120 0.000 2.471 70 K HA 0.732 5.052 4.320 0.000 0.000 0.252 70 K C -2.206 174.349 176.600 -0.076 0.000 0.938 70 K CA -0.583 55.504 56.287 -0.333 0.000 0.796 70 K CB 1.489 33.288 32.500 -1.167 0.000 1.161 70 K HN 0.522 nan 8.250 nan 0.000 0.425 71 V N 4.187 124.095 119.914 -0.010 0.000 2.334 71 V HA 0.288 4.408 4.120 0.000 0.000 0.281 71 V C -0.624 175.444 176.094 -0.044 0.000 1.016 71 V CA -0.699 61.629 62.300 0.048 0.000 0.832 71 V CB 1.284 33.161 31.823 0.089 0.000 0.999 71 V HN 0.805 nan 8.190 nan 0.000 0.439 72 E N 5.073 125.255 120.200 -0.029 0.000 2.156 72 E HA 0.551 4.901 4.350 0.000 0.000 0.279 72 E C -1.005 175.570 176.600 -0.042 0.000 0.965 72 E CA -0.480 55.839 56.400 -0.136 0.000 0.789 72 E CB 2.249 31.797 29.700 -0.254 0.000 1.098 72 E HN 0.569 nan 8.360 nan 0.000 0.397 73 I N 2.400 122.915 120.570 -0.091 0.000 2.355 73 I HA 0.081 4.251 4.170 0.000 0.000 0.288 73 I C 0.086 176.179 176.117 -0.040 0.000 0.999 73 I CA -0.660 60.596 61.300 -0.074 0.000 1.163 73 I CB 1.194 39.110 38.000 -0.140 0.000 1.316 73 I HN 0.384 nan 8.210 nan 0.000 0.454 74 D N 4.968 125.375 120.400 0.011 0.000 2.662 74 D HA -0.027 4.613 4.640 0.000 0.000 0.228 74 D C 1.603 177.916 176.300 0.022 0.000 1.093 74 D CA 0.045 54.075 54.000 0.051 0.000 1.075 74 D CB 0.406 41.256 40.800 0.084 0.000 1.122 74 D HN 0.683 nan 8.370 nan 0.000 0.475 75 T N -0.894 113.662 114.554 0.004 0.000 2.833 75 T HA -0.206 4.144 4.350 0.000 0.000 0.269 75 T C 1.800 176.579 174.700 0.132 0.000 1.054 75 T CA 0.893 62.986 62.100 -0.011 0.000 1.135 75 T CB -0.024 68.867 68.868 0.039 0.000 0.869 75 T HN 0.252 nan 8.240 nan 0.000 0.466 76 K N 0.843 121.354 120.400 0.185 0.000 2.057 76 K HA -0.037 4.282 4.320 0.000 0.000 0.207 76 K C 2.575 179.277 176.600 0.169 0.000 1.049 76 K CA 1.343 57.762 56.287 0.221 0.000 0.931 76 K CB -0.264 32.321 32.500 0.142 0.000 0.714 76 K HN 0.337 nan 8.250 nan 0.000 0.440 77 S N -0.068 115.698 115.700 0.109 0.000 2.402 77 S HA -0.138 4.332 4.470 0.000 0.000 0.229 77 S C 1.489 176.119 174.600 0.050 0.000 1.021 77 S CA 0.885 59.130 58.200 0.076 0.000 0.974 77 S CB -0.340 62.897 63.200 0.063 0.000 0.800 77 S HN 0.403 nan 8.310 nan 0.000 0.484 78 Y N 0.793 121.016 120.300 -0.127 0.000 2.114 78 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 78 Y C 1.827 177.586 175.900 -0.235 0.000 1.143 78 Y CA 1.424 59.359 58.100 -0.274 0.000 1.135 78 Y CB -0.477 37.672 38.460 -0.518 0.000 0.980 78 Y HN 0.290 nan 8.280 nan 0.000 0.499 79 W N 0.794 122.174 121.300 0.133 0.000 2.388 79 W HA -0.140 4.520 4.660 -0.000 0.000 0.294 79 W C 2.288 178.800 176.519 -0.012 0.000 1.212 79 W CA 0.700 58.078 57.345 0.054 0.000 1.271 79 W CB -0.075 29.465 29.460 0.134 0.000 1.126 79 W HN -0.157 nan 8.180 nan 0.000 0.535 80 K N 0.276 120.804 120.400 0.213 0.000 2.097 80 K HA -0.098 4.222 4.320 0.000 0.000 0.206 80 K C 2.085 178.714 176.600 0.047 0.000 1.049 80 K CA 1.370 57.729 56.287 0.120 0.000 0.933 80 K CB -0.846 31.708 32.500 0.090 0.000 0.717 80 K HN 0.167 nan 8.250 nan 0.000 0.442 81 A N 1.008 123.816 122.820 -0.021 0.000 2.070 81 A HA -0.060 4.260 4.320 0.000 0.000 0.220 81 A C 1.760 179.299 177.584 -0.075 0.000 1.159 81 A CA 0.941 52.934 52.037 -0.073 0.000 0.656 81 A CB -0.309 18.601 19.000 -0.149 0.000 0.800 81 A HN 0.193 nan 8.150 nan 0.000 0.453 82 L N -0.965 120.228 121.223 -0.050 0.000 2.791 82 L HA 0.269 4.609 4.340 0.000 0.000 0.239 82 L C 1.460 178.370 176.870 0.068 0.000 1.203 82 L CA 0.279 55.120 54.840 0.002 0.000 1.002 82 L CB -0.224 41.861 42.059 0.042 0.000 1.295 82 L HN 0.502 nan 8.230 nan 0.000 0.504 83 G N 1.086 109.921 108.800 0.058 0.000 2.187 83 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 83 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 83 G C 0.205 175.158 174.900 0.088 0.000 1.000 83 G CA 0.290 45.429 45.100 0.063 0.000 0.718 83 G HN 0.395 nan 8.290 nan 0.000 0.519 84 I N 0.899 121.551 120.570 0.137 0.000 2.354 84 I HA 0.384 4.554 4.170 0.000 0.000 0.292 84 I C 0.568 176.774 176.117 0.147 0.000 0.989 84 I CA -0.580 60.802 61.300 0.137 0.000 1.188 84 I CB 1.977 40.064 38.000 0.144 0.000 1.342 84 I HN 0.096 nan 8.210 nan 0.000 0.457 85 S N 8.776 124.542 115.700 0.110 0.000 2.411 85 S HA 0.354 4.824 4.470 0.000 0.000 0.304 85 S C -1.916 172.722 174.600 0.064 0.000 1.098 85 S CA -1.256 57.002 58.200 0.096 0.000 1.068 85 S CB 0.100 63.352 63.200 0.087 0.000 1.032 85 S HN 0.394 nan 8.310 nan 0.000 0.511 86 P HA 0.208 nan 4.420 nan 0.000 0.278 86 P C 0.530 177.665 177.300 -0.275 0.000 1.266 86 P CA -0.659 62.353 63.100 -0.148 0.000 0.807 86 P CB 0.568 32.291 31.700 0.037 0.000 1.094 87 F N 0.751 120.237 119.950 -0.773 0.000 2.094 87 F HA 0.005 4.532 4.527 0.000 0.000 0.291 87 F C 1.012 176.546 175.800 -0.444 0.000 1.109 87 F CA 1.030 58.562 58.000 -0.780 0.000 1.221 87 F CB -1.119 37.205 39.000 -1.126 0.000 1.014 87 F HN 0.294 nan 8.300 nan 0.000 0.473 88 H N 0.809 119.772 119.070 -0.178 0.000 2.732 88 H HA 0.113 4.669 4.556 -0.000 0.000 0.351 88 H C 1.249 176.477 175.328 -0.167 0.000 1.090 88 H CA 0.131 56.070 56.048 -0.182 0.000 1.431 88 H CB 0.477 30.302 29.762 0.104 0.000 1.447 88 H HN 0.113 nan 8.280 nan 0.000 0.582 89 E N 1.863 121.961 120.200 -0.171 0.000 2.274 89 E HA -0.053 4.297 4.350 0.000 0.000 0.194 89 E C 0.371 176.945 176.600 -0.043 0.000 0.996 89 E CA 0.922 57.222 56.400 -0.166 0.000 0.840 89 E CB 0.131 29.655 29.700 -0.293 0.000 0.772 89 E HN 0.858 nan 8.360 nan 0.000 0.491 90 H N -3.707 115.395 119.070 0.053 0.000 2.831 90 H HA 0.563 5.119 4.556 -0.000 0.000 0.263 90 H C -1.539 173.723 175.328 -0.109 0.000 1.457 90 H CA -0.740 55.297 56.048 -0.018 0.000 1.130 90 H CB 0.600 30.338 29.762 -0.040 0.000 1.789 90 H HN -0.087 nan 8.280 nan 0.000 0.511 91 A N 0.990 123.837 122.820 0.044 0.000 2.374 91 A HA 0.600 4.920 4.320 0.000 0.000 0.305 91 A C -0.892 176.635 177.584 -0.096 0.000 1.053 91 A CA -0.322 51.535 52.037 -0.300 0.000 0.726 91 A CB 1.861 20.311 19.000 -0.917 0.000 1.229 91 A HN 0.744 nan 8.150 nan 0.000 0.431 92 E N 0.193 120.399 120.200 0.011 0.000 2.393 92 E HA 0.730 5.080 4.350 0.000 0.000 0.273 92 E C -1.509 175.109 176.600 0.030 0.000 0.918 92 E CA -0.921 55.455 56.400 -0.040 0.000 0.773 92 E CB 2.084 31.718 29.700 -0.109 0.000 1.275 92 E HN 0.392 nan 8.360 nan 0.000 0.451 93 V N 1.796 121.723 119.914 0.022 0.000 2.524 93 V HA 0.430 4.550 4.120 0.000 0.000 0.297 93 V C -0.882 175.315 176.094 0.171 0.000 1.035 93 V CA -0.833 61.529 62.300 0.104 0.000 0.867 93 V CB 1.577 33.455 31.823 0.092 0.000 1.004 93 V HN 0.679 nan 8.190 nan 0.000 0.426 94 V N 6.327 126.341 119.914 0.165 0.000 2.483 94 V HA 0.787 4.907 4.120 0.000 0.000 0.295 94 V C -0.439 175.845 176.094 0.316 0.000 1.035 94 V CA -0.484 61.906 62.300 0.151 0.000 0.896 94 V CB 1.397 33.271 31.823 0.085 0.000 0.986 94 V HN 0.868 nan 8.190 nan 0.000 0.447 95 F N 0.691 120.682 119.950 0.069 0.000 2.719 95 F HA 0.635 5.162 4.527 0.000 0.000 0.309 95 F C -0.639 175.210 175.800 0.081 0.000 1.138 95 F CA -0.835 57.200 58.000 0.059 0.000 0.943 95 F CB 1.381 40.390 39.000 0.015 0.000 1.304 95 F HN 0.241 nan 8.300 nan 0.000 0.445 96 T N 2.448 117.098 114.554 0.160 0.000 2.744 96 T HA 0.726 5.076 4.350 0.000 0.000 0.291 96 T C 0.014 174.836 174.700 0.203 0.000 0.957 96 T CA -0.080 62.066 62.100 0.077 0.000 1.002 96 T CB 0.942 69.866 68.868 0.093 0.000 0.919 96 T HN 0.911 nan 8.240 nan 0.000 0.468 97 A N 3.220 126.112 122.820 0.120 0.000 2.281 97 A HA 0.631 4.951 4.320 0.000 0.000 0.329 97 A C 0.716 178.443 177.584 0.237 0.000 1.122 97 A CA -0.961 51.189 52.037 0.187 0.000 0.850 97 A CB 0.081 19.009 19.000 -0.120 0.000 1.207 97 A HN 0.980 nan 8.150 nan 0.000 0.495 98 N N -0.344 118.565 118.700 0.349 0.000 2.686 98 N HA -0.270 4.470 4.740 0.000 0.000 0.249 98 N C 0.169 175.777 175.510 0.164 0.000 1.082 98 N CA 1.013 54.209 53.050 0.244 0.000 0.725 98 N CB -0.557 38.047 38.487 0.196 0.000 1.009 98 N HN 0.835 nan 8.380 nan 0.000 0.545 99 D N -0.187 120.311 120.400 0.163 0.000 2.310 99 D HA 0.005 4.645 4.640 0.000 0.000 0.212 99 D C 0.338 176.690 176.300 0.086 0.000 0.965 99 D CA 0.985 55.051 54.000 0.111 0.000 0.879 99 D CB 0.207 41.071 40.800 0.108 0.000 0.921 99 D HN 0.248 nan 8.370 nan 0.000 0.510 100 S N -0.702 115.052 115.700 0.090 0.000 2.977 100 S HA 0.570 5.040 4.470 0.000 0.000 0.250 100 S C -0.150 174.483 174.600 0.055 0.000 1.005 100 S CA -0.167 58.070 58.200 0.062 0.000 1.081 100 S CB 1.185 64.417 63.200 0.053 0.000 1.018 100 S HN 0.474 nan 8.310 nan 0.000 0.539 101 G N 2.405 111.244 108.800 0.066 0.000 2.742 101 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 101 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 101 G C -3.557 171.383 174.900 0.066 0.000 1.220 101 G CA -1.328 43.805 45.100 0.055 0.000 0.783 101 G HN 0.025 nan 8.290 nan 0.000 0.646 102 P HA 0.250 nan 4.420 nan 0.000 0.261 102 P C 0.139 177.453 177.300 0.023 0.000 1.183 102 P CA 0.488 63.632 63.100 0.074 0.000 0.761 102 P CB 0.335 32.071 31.700 0.061 0.000 0.785 103 R N 2.626 123.126 120.500 0.001 0.000 2.836 103 R HA 0.528 4.868 4.340 0.000 0.000 0.269 103 R C -0.405 175.724 176.300 -0.285 0.000 1.010 103 R CA -1.130 54.853 56.100 -0.195 0.000 0.930 103 R CB 1.794 31.878 30.300 -0.360 0.000 1.218 103 R HN 0.279 nan 8.270 nan 0.000 0.473 104 R N 1.627 121.941 120.500 -0.310 0.000 2.254 104 R HA 0.312 4.652 4.340 0.000 0.000 0.318 104 R C -0.939 175.157 176.300 -0.340 0.000 1.031 104 R CA -0.279 55.704 56.100 -0.196 0.000 0.905 104 R CB 0.501 30.742 30.300 -0.098 0.000 1.050 104 R HN 0.508 nan 8.270 nan 0.000 0.456 105 Y N -0.038 120.238 120.300 -0.041 0.000 2.409 105 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 105 Y C 0.494 176.346 175.900 -0.081 0.000 1.033 105 Y CA -0.578 57.474 58.100 -0.081 0.000 1.094 105 Y CB 2.264 40.654 38.460 -0.117 0.000 1.210 105 Y HN 0.326 nan 8.280 nan 0.000 0.456 106 T N 4.644 119.229 114.554 0.051 0.000 2.949 106 T HA 0.495 4.845 4.350 0.000 0.000 0.300 106 T C -0.633 174.051 174.700 -0.027 0.000 0.988 106 T CA -0.506 61.596 62.100 0.004 0.000 0.993 106 T CB 0.332 69.192 68.868 -0.014 0.000 0.984 106 T HN 0.404 nan 8.240 nan 0.000 0.442 107 I N 3.165 123.709 120.570 -0.042 0.000 2.307 107 I HA 0.518 4.688 4.170 0.000 0.000 0.289 107 I C 0.513 176.603 176.117 -0.045 0.000 1.021 107 I CA -0.742 60.519 61.300 -0.065 0.000 1.224 107 I CB 1.015 38.963 38.000 -0.086 0.000 1.376 107 I HN 0.623 nan 8.210 nan 0.000 0.470 108 A N 5.982 128.781 122.820 -0.035 0.000 2.260 108 A HA 0.790 5.110 4.320 0.000 0.000 0.308 108 A C -0.017 177.558 177.584 -0.013 0.000 1.254 108 A CA -0.401 51.620 52.037 -0.025 0.000 0.874 108 A CB 0.584 19.574 19.000 -0.016 0.000 1.153 108 A HN 0.763 nan 8.150 nan 0.000 0.527 109 A N 2.777 125.581 122.820 -0.026 0.000 2.287 109 A HA 0.613 4.933 4.320 0.000 0.000 0.317 109 A C -0.777 176.808 177.584 0.000 0.000 1.220 109 A CA -0.448 51.581 52.037 -0.013 0.000 0.835 109 A CB 0.547 19.503 19.000 -0.074 0.000 1.180 109 A HN 1.286 nan 8.150 nan 0.000 0.500 110 L N 4.208 125.467 121.223 0.060 0.000 2.265 110 L HA 0.655 4.995 4.340 0.000 0.000 0.289 110 L C -0.993 175.967 176.870 0.151 0.000 1.033 110 L CA -0.120 54.768 54.840 0.081 0.000 0.814 110 L CB 0.644 42.753 42.059 0.083 0.000 1.203 110 L HN 0.603 nan 8.230 nan 0.000 0.423 111 L N 4.319 125.646 121.223 0.173 0.000 2.334 111 L HA 0.758 5.098 4.340 0.000 0.000 0.276 111 L C -0.077 177.109 176.870 0.526 0.000 1.014 111 L CA -0.462 54.586 54.840 0.347 0.000 0.815 111 L CB 1.816 44.053 42.059 0.296 0.000 1.268 111 L HN 0.598 nan 8.230 nan 0.000 0.428 112 S N 1.089 117.068 115.700 0.466 0.000 2.579 112 S HA 0.409 4.879 4.470 0.000 0.000 0.272 112 S C -2.173 172.317 174.600 -0.183 0.000 1.141 112 S CA -0.817 57.462 58.200 0.132 0.000 0.843 112 S CB 2.496 65.753 63.200 0.096 0.000 1.122 112 S HN 0.340 nan 8.310 nan 0.000 0.468 113 P HA -0.090 nan 4.420 nan 0.000 0.215 113 P C 0.098 177.297 177.300 -0.168 0.000 1.157 113 P CA 1.502 64.176 63.100 -0.709 0.000 0.874 113 P CB 0.049 31.475 31.700 -0.457 0.000 0.790 114 Y N -1.795 118.464 120.300 -0.069 0.000 2.681 114 Y HA 0.492 5.042 4.550 -0.000 0.000 0.267 114 Y C 0.720 176.700 175.900 0.133 0.000 1.166 114 Y CA -0.089 58.021 58.100 0.017 0.000 1.209 114 Y CB 0.358 38.736 38.460 -0.137 0.000 1.161 114 Y HN -0.158 nan 8.280 nan 0.000 0.534 115 S N 0.035 115.938 115.700 0.340 0.000 2.578 115 S HA 0.664 5.134 4.470 0.000 0.000 0.272 115 S C -2.069 172.698 174.600 0.279 0.000 1.145 115 S CA -0.518 57.841 58.200 0.265 0.000 0.835 115 S CB 0.987 64.263 63.200 0.127 0.000 1.104 115 S HN 0.220 nan 8.310 nan 0.000 0.458 116 Y N -0.398 119.936 120.300 0.056 0.000 2.687 116 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 116 Y C -1.172 174.725 175.900 -0.005 0.000 1.189 116 Y CA -0.473 57.633 58.100 0.010 0.000 1.097 116 Y CB 0.467 38.892 38.460 -0.059 0.000 1.342 116 Y HN 0.900 nan 8.280 nan 0.000 0.461 117 S N 0.612 116.480 115.700 0.280 0.000 2.569 117 S HA 0.914 5.384 4.470 0.000 0.000 0.280 117 S C -1.123 173.604 174.600 0.213 0.000 1.111 117 S CA -0.239 58.056 58.200 0.157 0.000 0.887 117 S CB 1.896 65.135 63.200 0.066 0.000 1.095 117 S HN 1.478 nan 8.310 nan 0.000 0.476 118 T N -0.740 113.902 114.554 0.146 0.000 2.928 118 T HA 0.720 5.070 4.350 0.000 0.000 0.296 118 T C -0.811 173.912 174.700 0.039 0.000 1.000 118 T CA -0.561 61.593 62.100 0.091 0.000 0.989 118 T CB 1.379 70.307 68.868 0.101 0.000 1.005 118 T HN 0.647 nan 8.240 nan 0.000 0.442 119 T N 2.281 116.841 114.554 0.010 0.000 2.863 119 T HA 0.757 5.107 4.350 0.000 0.000 0.285 119 T C -0.268 174.411 174.700 -0.035 0.000 1.009 119 T CA -0.771 61.325 62.100 -0.008 0.000 0.989 119 T CB 1.589 70.456 68.868 -0.002 0.000 1.004 119 T HN 1.058 nan 8.240 nan 0.000 0.455 120 A N 2.348 125.139 122.820 -0.048 0.000 2.260 120 A HA 0.665 4.985 4.320 0.000 0.000 0.314 120 A C -0.294 177.263 177.584 -0.045 0.000 1.257 120 A CA -0.588 51.407 52.037 -0.070 0.000 0.871 120 A CB 0.421 19.356 19.000 -0.107 0.000 1.166 120 A HN 0.687 nan 8.150 nan 0.000 0.522 121 V N 4.572 124.460 119.914 -0.044 0.000 2.277 121 V HA 0.236 4.356 4.120 0.000 0.000 0.269 121 V C -0.246 175.799 176.094 -0.081 0.000 1.036 121 V CA -0.347 61.923 62.300 -0.050 0.000 0.821 121 V CB 0.863 32.662 31.823 -0.041 0.000 1.052 121 V HN 0.598 nan 8.190 nan 0.000 0.462 122 V N 4.716 124.563 119.914 -0.112 0.000 2.350 122 V HA 0.490 4.610 4.120 0.000 0.000 0.276 122 V C 0.578 176.552 176.094 -0.201 0.000 1.028 122 V CA -0.342 61.817 62.300 -0.236 0.000 0.860 122 V CB 1.665 33.345 31.823 -0.239 0.000 0.990 122 V HN 0.923 nan 8.190 nan 0.000 0.453 123 T N 1.046 115.465 114.554 -0.225 0.000 2.895 123 T HA 0.432 4.782 4.350 0.000 0.000 0.283 123 T C -0.148 174.460 174.700 -0.153 0.000 1.014 123 T CA -0.948 61.063 62.100 -0.149 0.000 1.037 123 T CB 1.354 70.158 68.868 -0.107 0.000 1.006 123 T HN 0.655 nan 8.240 nan 0.000 0.468 124 N N 2.051 120.691 118.700 -0.099 0.000 2.482 124 N HA 0.332 5.072 4.740 0.000 0.000 0.242 124 N C -2.397 173.078 175.510 -0.058 0.000 1.100 124 N CA -1.474 51.530 53.050 -0.077 0.000 0.946 124 N CB -0.474 37.982 38.487 -0.051 0.000 1.227 124 N HN 0.435 nan 8.380 nan 0.000 0.508 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 125 P CB 0.000 31.683 31.700 -0.028 0.000 0.726