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 3esp_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 0.000 177.304 177.300 0.007 0.000 1.155 11 P CA 0.000 63.151 63.100 0.085 0.000 0.800 11 P CB 0.000 31.872 31.700 0.287 0.000 0.726 12 L N 1.319 122.441 121.223 -0.168 0.000 2.439 12 L HA 0.794 5.134 4.340 0.001 0.000 0.270 12 L C -1.218 175.554 176.870 -0.163 0.000 0.972 12 L CA -0.365 54.349 54.840 -0.211 0.000 0.836 12 L CB 2.277 44.015 42.059 -0.534 0.000 1.255 12 L HN 0.053 nan 8.230 nan 0.000 0.404 13 M N 5.424 124.941 119.600 -0.138 0.000 2.457 13 M HA 0.638 5.119 4.480 0.001 0.000 0.300 13 M C -1.985 174.208 176.300 -0.178 0.000 1.141 13 M CA -0.586 54.579 55.300 -0.225 0.000 0.901 13 M CB 2.239 34.665 32.600 -0.289 0.000 1.687 13 M HN 0.373 nan 8.290 nan 0.000 0.449 14 V N 4.238 124.031 119.914 -0.202 0.000 2.540 14 V HA 0.560 4.680 4.120 0.001 0.000 0.302 14 V C -0.670 175.332 176.094 -0.154 0.000 1.035 14 V CA -0.803 61.410 62.300 -0.145 0.000 0.873 14 V CB 2.062 33.815 31.823 -0.117 0.000 0.992 14 V HN 0.856 nan 8.190 nan 0.000 0.428 15 K N 3.341 123.669 120.400 -0.120 0.000 2.397 15 K HA 0.828 5.148 4.320 0.001 0.000 0.253 15 K C -1.762 174.780 176.600 -0.096 0.000 0.932 15 K CA -0.472 55.754 56.287 -0.102 0.000 0.795 15 K CB 2.148 34.600 32.500 -0.078 0.000 1.159 15 K HN 0.492 nan 8.250 nan 0.000 0.424 16 V N 5.338 125.184 119.914 -0.112 0.000 2.638 16 V HA 0.491 4.612 4.120 0.001 0.000 0.306 16 V C -0.659 175.355 176.094 -0.134 0.000 1.052 16 V CA -0.908 61.305 62.300 -0.145 0.000 0.885 16 V CB 1.542 33.227 31.823 -0.230 0.000 0.999 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 2.861 124.024 121.223 -0.101 0.000 2.333 17 L HA 0.679 5.019 4.340 0.001 0.000 0.269 17 L C -0.809 176.033 176.870 -0.048 0.000 1.010 17 L CA -0.579 54.227 54.840 -0.057 0.000 0.818 17 L CB 2.262 44.315 42.059 -0.010 0.000 1.306 17 L HN 0.589 nan 8.230 nan 0.000 0.430 18 D N 0.869 121.272 120.400 0.005 0.000 2.381 18 D HA 0.369 5.010 4.640 0.001 0.000 0.235 18 D C 0.290 176.689 176.300 0.164 0.000 1.068 18 D CA -0.358 53.703 54.000 0.101 0.000 0.832 18 D CB 2.295 43.165 40.800 0.117 0.000 1.101 18 D HN 0.603 nan 8.370 nan 0.000 0.515 19 A N 3.291 126.245 122.820 0.223 0.000 2.167 19 A HA 0.043 4.363 4.320 0.001 0.000 0.214 19 A C 1.828 179.525 177.584 0.187 0.000 1.151 19 A CA 0.469 52.615 52.037 0.182 0.000 0.735 19 A CB 0.173 19.278 19.000 0.175 0.000 0.802 19 A HN 0.475 nan 8.150 nan 0.000 0.467 20 V N -0.564 119.510 119.914 0.267 0.000 2.500 20 V HA -0.057 4.063 4.120 0.001 0.000 0.243 20 V C 2.287 178.485 176.094 0.173 0.000 1.039 20 V CA 1.648 64.083 62.300 0.224 0.000 1.053 20 V CB -0.489 31.517 31.823 0.304 0.000 0.695 20 V HN 0.511 nan 8.190 nan 0.000 0.463 21 R N -0.055 120.557 120.500 0.186 0.000 2.334 21 R HA 0.306 4.647 4.340 0.001 0.000 0.212 21 R C 1.252 177.610 176.300 0.096 0.000 0.897 21 R CA 0.598 56.775 56.100 0.129 0.000 1.056 21 R CB 0.504 30.881 30.300 0.128 0.000 1.046 21 R HN 0.518 nan 8.270 nan 0.000 0.513 22 G N 1.566 110.424 108.800 0.098 0.000 2.333 22 G HA2 -0.250 3.711 3.960 0.001 0.000 0.296 22 G HA3 -0.250 3.711 3.960 0.001 0.000 0.296 22 G C -0.393 174.540 174.900 0.056 0.000 1.059 22 G CA 0.496 45.638 45.100 0.070 0.000 1.050 22 G HN 0.279 nan 8.290 nan 0.000 0.508 23 S N -0.095 115.640 115.700 0.058 0.000 2.596 23 S HA 0.780 5.251 4.470 0.001 0.000 0.270 23 S C -2.752 171.864 174.600 0.027 0.000 1.155 23 S CA -0.984 57.242 58.200 0.043 0.000 0.827 23 S CB 2.743 65.975 63.200 0.053 0.000 1.130 23 S HN 0.198 nan 8.310 nan 0.000 0.467 24 P HA 0.248 nan 4.420 nan 0.000 0.268 24 P C -1.374 175.914 177.300 -0.021 0.000 1.208 24 P CA -0.234 62.859 63.100 -0.012 0.000 0.777 24 P CB 0.179 31.874 31.700 -0.008 0.000 0.875 25 A N 3.747 126.505 122.820 -0.102 0.000 2.294 25 A HA 0.510 4.830 4.320 0.001 0.000 0.316 25 A C 0.514 178.027 177.584 -0.119 0.000 1.359 25 A CA -0.717 51.194 52.037 -0.211 0.000 0.956 25 A CB -0.903 17.719 19.000 -0.629 0.000 1.155 25 A HN 0.585 nan 8.150 nan 0.000 0.544 26 I N -0.429 120.172 120.570 0.053 0.000 2.488 26 I HA 0.481 4.652 4.170 0.001 0.000 0.299 26 I C 0.018 176.184 176.117 0.081 0.000 0.984 26 I CA -0.690 60.634 61.300 0.040 0.000 1.250 26 I CB 0.975 38.998 38.000 0.039 0.000 1.389 26 I HN 0.584 nan 8.210 nan 0.000 0.488 27 N N 2.040 120.757 118.700 0.028 0.000 2.754 27 N HA -0.125 4.615 4.740 0.001 0.000 0.248 27 N C -0.696 174.845 175.510 0.051 0.000 1.093 27 N CA 0.597 53.666 53.050 0.032 0.000 0.699 27 N CB -1.399 37.111 38.487 0.038 0.000 1.016 27 N HN 0.518 nan 8.380 nan 0.000 0.552 28 V N 0.488 120.397 119.914 -0.008 0.000 2.432 28 V HA 0.533 4.653 4.120 0.001 0.000 0.271 28 V C 1.114 177.180 176.094 -0.047 0.000 1.046 28 V CA -0.680 61.590 62.300 -0.050 0.000 0.945 28 V CB 1.338 33.026 31.823 -0.226 0.000 0.992 28 V HN 0.391 nan 8.190 nan 0.000 0.471 29 A N 5.547 128.363 122.820 -0.007 0.000 2.401 29 A HA 0.637 4.958 4.320 0.001 0.000 0.259 29 A C -0.351 177.223 177.584 -0.016 0.000 1.103 29 A CA -0.205 51.823 52.037 -0.016 0.000 0.789 29 A CB 0.486 19.526 19.000 0.067 0.000 1.035 29 A HN 0.726 nan 8.150 nan 0.000 0.491 30 V N 4.507 124.357 119.914 -0.107 0.000 2.577 30 V HA 0.367 4.488 4.120 0.001 0.000 0.303 30 V C -0.632 175.329 176.094 -0.223 0.000 1.042 30 V CA -0.566 61.681 62.300 -0.089 0.000 0.872 30 V CB 1.604 33.364 31.823 -0.105 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 3.022 122.028 119.070 -0.107 0.000 2.505 31 H HA 0.614 5.171 4.556 0.001 0.000 0.338 31 H C -1.090 174.064 175.328 -0.290 0.000 1.057 31 H CA -0.533 55.377 56.048 -0.231 0.000 1.202 31 H CB 2.556 32.197 29.762 -0.202 0.000 1.466 31 H HN 0.413 nan 8.280 nan 0.000 0.499 32 V N 4.854 124.596 119.914 -0.286 0.000 2.435 32 V HA 0.327 4.447 4.120 0.001 0.000 0.290 32 V C -0.461 175.431 176.094 -0.337 0.000 1.030 32 V CA -0.571 61.652 62.300 -0.129 0.000 0.881 32 V CB 0.909 32.794 31.823 0.103 0.000 0.983 32 V HN 0.475 nan 8.190 nan 0.000 0.445 33 F N 2.783 122.802 119.950 0.115 0.000 2.579 33 F HA 0.756 5.284 4.527 0.000 0.000 0.324 33 F C 0.171 176.075 175.800 0.173 0.000 1.058 33 F CA -0.855 57.246 58.000 0.168 0.000 0.944 33 F CB 1.908 40.938 39.000 0.050 0.000 1.245 33 F HN 0.315 nan 8.300 nan 0.000 0.477 34 R N 1.676 122.390 120.500 0.356 0.000 2.575 34 R HA 0.395 4.735 4.340 0.001 0.000 0.293 34 R C -1.155 175.173 176.300 0.046 0.000 0.983 34 R CA -0.989 55.064 56.100 -0.078 0.000 0.887 34 R CB 1.706 31.748 30.300 -0.430 0.000 1.184 34 R HN 0.710 nan 8.270 nan 0.000 0.445 35 K N 2.903 123.189 120.400 -0.189 0.000 2.416 35 K HA 0.253 4.574 4.320 0.001 0.000 0.283 35 K C -0.569 175.862 176.600 -0.281 0.000 1.037 35 K CA 0.059 56.072 56.287 -0.458 0.000 0.995 35 K CB 0.982 33.068 32.500 -0.690 0.000 0.938 35 K HN 0.630 nan 8.250 nan 0.000 0.475 36 A N 3.647 126.337 122.820 -0.217 0.000 2.246 36 A HA 0.513 4.834 4.320 0.001 0.000 0.291 36 A C 1.154 178.649 177.584 -0.149 0.000 1.103 36 A CA 0.194 52.152 52.037 -0.133 0.000 0.844 36 A CB 0.369 19.327 19.000 -0.071 0.000 1.136 36 A HN 0.942 nan 8.150 nan 0.000 0.500 37 A N -0.148 122.612 122.820 -0.100 0.000 1.978 37 A HA -0.140 4.180 4.320 0.001 0.000 0.220 37 A C 1.323 178.850 177.584 -0.094 0.000 1.170 37 A CA 2.168 54.151 52.037 -0.090 0.000 0.636 37 A CB -0.644 18.320 19.000 -0.059 0.000 0.810 37 A HN 0.866 nan 8.150 nan 0.000 0.448 38 D N -2.433 117.910 120.400 -0.094 0.000 2.339 38 D HA 0.065 4.706 4.640 0.001 0.000 0.217 38 D C -0.192 176.033 176.300 -0.125 0.000 1.050 38 D CA 0.636 54.582 54.000 -0.089 0.000 0.856 38 D CB -0.180 40.582 40.800 -0.064 0.000 0.922 38 D HN 0.309 nan 8.370 nan 0.000 0.518 39 D N -0.493 119.800 120.400 -0.179 0.000 2.981 39 D HA -0.139 4.501 4.640 0.001 0.000 0.203 39 D C -0.044 176.052 176.300 -0.339 0.000 1.049 39 D CA 1.348 55.191 54.000 -0.263 0.000 1.003 39 D CB -1.896 38.782 40.800 -0.202 0.000 1.085 39 D HN 0.570 nan 8.370 nan 0.000 0.432 40 T N -3.037 111.363 114.554 -0.257 0.000 2.874 40 T HA 0.476 4.826 4.350 0.001 0.000 0.281 40 T C 0.187 174.724 174.700 -0.272 0.000 0.994 40 T CA -0.584 61.378 62.100 -0.229 0.000 1.015 40 T CB 1.089 69.911 68.868 -0.077 0.000 1.028 40 T HN 0.164 nan 8.240 nan 0.000 0.523 41 W N 1.386 122.655 121.300 -0.050 0.000 2.357 41 W HA 0.382 5.044 4.660 0.003 0.000 0.317 41 W C 0.437 177.021 176.519 0.109 0.000 1.101 41 W CA -0.704 56.627 57.345 -0.023 0.000 1.380 41 W CB 0.387 29.731 29.460 -0.193 0.000 1.266 41 W HN 0.652 nan 8.180 nan 0.000 0.419 42 E N 4.802 125.235 120.200 0.389 0.000 2.249 42 E HA 0.200 4.550 4.350 0.001 0.000 0.280 42 E C -2.099 174.770 176.600 0.449 0.000 1.016 42 E CA -2.057 54.542 56.400 0.331 0.000 0.830 42 E CB 0.866 30.680 29.700 0.189 0.000 1.081 42 E HN -0.033 nan 8.360 nan 0.000 0.395 43 P HA -0.078 nan 4.420 nan 0.000 0.264 43 P C -0.766 176.607 177.300 0.121 0.000 1.193 43 P CA 0.461 63.642 63.100 0.134 0.000 0.763 43 P CB 0.312 32.067 31.700 0.091 0.000 0.810 44 F N 3.266 123.151 119.950 -0.108 0.000 2.549 44 F HA 0.583 5.109 4.527 -0.002 0.000 0.275 44 F C 0.179 175.948 175.800 -0.051 0.000 0.990 44 F CA 0.578 58.574 58.000 -0.007 0.000 1.274 44 F CB 0.429 39.500 39.000 0.119 0.000 1.064 44 F HN 0.406 nan 8.300 nan 0.000 0.715 45 A N -0.328 122.427 122.820 -0.109 0.000 2.586 45 A HA 0.646 4.967 4.320 0.001 0.000 0.291 45 A C -1.143 176.315 177.584 -0.209 0.000 1.062 45 A CA 0.044 51.957 52.037 -0.207 0.000 0.666 45 A CB 0.587 19.469 19.000 -0.197 0.000 1.281 45 A HN 0.532 nan 8.150 nan 0.000 0.421 46 S N -0.777 114.781 115.700 -0.236 0.000 2.625 46 S HA 0.985 5.455 4.470 0.001 0.000 0.271 46 S C -0.179 174.268 174.600 -0.255 0.000 1.161 46 S CA 0.071 58.074 58.200 -0.327 0.000 0.820 46 S CB 1.248 64.127 63.200 -0.536 0.000 1.137 46 S HN 2.704 nan 8.310 nan 0.000 0.470 47 G N 0.223 108.860 108.800 -0.272 0.000 2.428 47 G HA2 0.628 4.589 3.960 0.001 0.000 0.304 47 G HA3 0.628 4.589 3.960 0.001 0.000 0.304 47 G C -2.251 172.554 174.900 -0.158 0.000 1.303 47 G CA -0.627 44.366 45.100 -0.179 0.000 0.825 47 G HN 1.071 nan 8.290 nan 0.000 0.484 48 K N -1.186 119.152 120.400 -0.104 0.000 2.512 48 K HA 0.717 5.037 4.320 0.001 0.000 0.263 48 K C -0.287 176.276 176.600 -0.062 0.000 0.966 48 K CA -0.628 55.611 56.287 -0.081 0.000 0.851 48 K CB 1.811 34.278 32.500 -0.056 0.000 1.395 48 K HN 0.856 nan 8.250 nan 0.000 0.440 49 T N -0.714 113.801 114.554 -0.064 0.000 2.918 49 T HA 0.144 4.495 4.350 0.001 0.000 0.302 49 T C 0.733 175.417 174.700 -0.027 0.000 1.045 49 T CA -0.337 61.730 62.100 -0.055 0.000 1.114 49 T CB 0.805 69.623 68.868 -0.083 0.000 0.965 49 T HN 0.708 nan 8.240 nan 0.000 0.540 50 S N 1.902 117.597 115.700 -0.009 0.000 2.632 50 S HA 0.225 4.695 4.470 0.001 0.000 0.267 50 S C 1.164 175.765 174.600 0.001 0.000 1.193 50 S CA -0.822 57.379 58.200 0.002 0.000 1.003 50 S CB 0.320 63.531 63.200 0.019 0.000 1.073 50 S HN 0.744 nan 8.310 nan 0.000 0.553 51 E N 0.819 121.021 120.200 0.003 0.000 2.265 51 E HA -0.081 4.270 4.350 0.001 0.000 0.196 51 E C 2.036 178.639 176.600 0.005 0.000 0.996 51 E CA 1.304 57.707 56.400 0.005 0.000 0.832 51 E CB -0.475 29.227 29.700 0.003 0.000 0.756 51 E HN 0.762 nan 8.360 nan 0.000 0.491 52 S N -0.901 114.804 115.700 0.008 0.000 2.593 52 S HA 0.196 4.667 4.470 0.001 0.000 0.217 52 S C 1.584 176.185 174.600 0.002 0.000 0.966 52 S CA 0.579 58.786 58.200 0.011 0.000 0.914 52 S CB 0.291 63.506 63.200 0.025 0.000 0.776 52 S HN 0.280 nan 8.310 nan 0.000 0.523 53 G N 0.572 109.365 108.800 -0.012 0.000 2.159 53 G HA2 -0.235 3.726 3.960 0.001 0.000 0.256 53 G HA3 -0.235 3.726 3.960 0.001 0.000 0.256 53 G C -0.282 174.588 174.900 -0.051 0.000 0.977 53 G CA 0.263 45.337 45.100 -0.044 0.000 0.652 53 G HN 0.625 nan 8.290 nan 0.000 0.531 54 E N -0.722 119.470 120.200 -0.013 0.000 2.202 54 E HA 0.664 5.014 4.350 0.001 0.000 0.272 54 E C -0.828 175.758 176.600 -0.023 0.000 0.951 54 E CA -1.040 55.342 56.400 -0.031 0.000 0.813 54 E CB 2.232 31.976 29.700 0.074 0.000 1.151 54 E HN 0.215 nan 8.360 nan 0.000 0.398 55 L N 3.277 124.416 121.223 -0.140 0.000 2.377 55 L HA 0.300 4.640 4.340 0.001 0.000 0.270 55 L C -1.242 175.493 176.870 -0.224 0.000 0.991 55 L CA -0.305 54.468 54.840 -0.112 0.000 0.851 55 L CB 0.631 42.619 42.059 -0.117 0.000 1.218 55 L HN 0.556 nan 8.230 nan 0.000 0.420 56 H N 3.187 122.221 119.070 -0.061 0.000 2.595 56 H HA 0.561 5.107 4.556 -0.016 0.000 0.346 56 H C 0.729 176.017 175.328 -0.066 0.000 1.181 56 H CA -0.040 55.973 56.048 -0.058 0.000 1.242 56 H CB 1.952 31.686 29.762 -0.047 0.000 1.652 56 H HN 0.806 nan 8.280 nan 0.000 0.548 57 G N 0.942 109.776 108.800 0.056 0.000 2.143 57 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 57 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 57 G C 1.074 175.944 174.900 -0.050 0.000 0.991 57 G CA 0.525 45.626 45.100 0.002 0.000 0.689 57 G HN 0.541 nan 8.290 nan 0.000 0.522 58 L N -0.949 120.226 121.223 -0.078 0.000 2.083 58 L HA 0.171 4.512 4.340 0.001 0.000 0.209 58 L C 1.761 178.558 176.870 -0.122 0.000 1.083 58 L CA 2.062 56.838 54.840 -0.108 0.000 0.752 58 L CB -0.092 41.899 42.059 -0.113 0.000 0.899 58 L HN 0.482 nan 8.230 nan 0.000 0.433 59 T N -2.463 112.029 114.554 -0.102 0.000 2.671 59 T HA 0.425 4.776 4.350 0.001 0.000 0.300 59 T C -0.959 173.728 174.700 -0.021 0.000 1.238 59 T CA -0.151 61.904 62.100 -0.074 0.000 1.020 59 T CB 1.659 70.543 68.868 0.026 0.000 1.503 59 T HN 0.161 nan 8.240 nan 0.000 0.497 60 T N -0.969 113.614 114.554 0.050 0.000 2.916 60 T HA 0.553 4.903 4.350 0.001 0.000 0.292 60 T C 0.893 175.692 174.700 0.165 0.000 1.064 60 T CA -0.618 61.528 62.100 0.077 0.000 1.011 60 T CB 1.703 70.604 68.868 0.056 0.000 1.152 60 T HN 0.638 nan 8.240 nan 0.000 0.510 61 E N 0.542 120.829 120.200 0.144 0.000 2.086 61 E HA -0.223 4.128 4.350 0.001 0.000 0.200 61 E C 1.885 178.593 176.600 0.181 0.000 1.012 61 E CA 1.864 58.370 56.400 0.176 0.000 0.812 61 E CB -0.028 29.742 29.700 0.117 0.000 0.743 61 E HN 0.767 nan 8.360 nan 0.000 0.453 62 E N 0.324 120.605 120.200 0.137 0.000 2.077 62 E HA -0.196 4.155 4.350 0.001 0.000 0.193 62 E C 1.976 178.676 176.600 0.167 0.000 0.989 62 E CA 0.995 57.468 56.400 0.122 0.000 0.800 62 E CB 0.016 29.766 29.700 0.083 0.000 0.746 62 E HN 0.307 nan 8.360 nan 0.000 0.452 63 E N -0.248 120.077 120.200 0.208 0.000 2.299 63 E HA -0.073 4.277 4.350 0.001 0.000 0.193 63 E C 0.295 177.208 176.600 0.522 0.000 0.998 63 E CA -0.066 56.502 56.400 0.280 0.000 0.851 63 E CB 0.112 29.910 29.700 0.164 0.000 0.795 63 E HN 0.052 nan 8.360 nan 0.000 0.492 64 F N 2.965 123.095 119.950 0.300 0.000 2.626 64 F HA 0.090 4.618 4.527 0.003 0.000 0.353 64 F C 0.254 176.145 175.800 0.151 0.000 1.230 64 F CA -1.244 56.903 58.000 0.244 0.000 1.298 64 F CB -0.512 38.562 39.000 0.124 0.000 1.670 64 F HN -0.319 nan 8.300 nan 0.000 0.633 65 V N 0.577 120.585 119.914 0.157 0.000 3.441 65 V HA 0.309 4.429 4.120 0.001 0.000 0.300 65 V C 0.789 176.840 176.094 -0.072 0.000 1.062 65 V CA -1.080 61.239 62.300 0.032 0.000 1.064 65 V CB 0.564 32.438 31.823 0.085 0.000 1.197 65 V HN 0.429 nan 8.190 nan 0.000 0.451 66 E N 0.621 120.785 120.200 -0.060 0.000 2.467 66 E HA 0.425 4.776 4.350 0.001 0.000 0.264 66 E C 0.084 176.649 176.600 -0.058 0.000 1.020 66 E CA 1.294 57.658 56.400 -0.061 0.000 0.945 66 E CB 0.593 30.269 29.700 -0.040 0.000 0.942 66 E HN 1.287 nan 8.360 nan 0.000 0.449 67 G N 2.552 111.311 108.800 -0.069 0.000 2.315 67 G HA2 0.235 4.195 3.960 0.001 0.000 0.294 67 G HA3 0.235 4.195 3.960 0.001 0.000 0.294 67 G C -1.250 173.498 174.900 -0.252 0.000 1.300 67 G CA -0.774 44.179 45.100 -0.245 0.000 0.843 67 G HN 0.462 nan 8.290 nan 0.000 0.527 68 I N 0.954 121.311 120.570 -0.355 0.000 2.321 68 I HA 0.431 4.602 4.170 0.001 0.000 0.291 68 I C -0.871 175.060 176.117 -0.310 0.000 0.998 68 I CA -0.593 60.571 61.300 -0.227 0.000 1.227 68 I CB 1.086 39.016 38.000 -0.117 0.000 1.368 68 I HN 0.365 nan 8.210 nan 0.000 0.466 69 Y N 4.891 124.992 120.300 -0.331 0.000 2.446 69 Y HA 0.494 5.047 4.550 0.005 0.000 0.338 69 Y C 0.057 175.751 175.900 -0.342 0.000 1.055 69 Y CA -0.828 57.053 58.100 -0.364 0.000 1.101 69 Y CB 1.799 39.828 38.460 -0.717 0.000 1.221 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.800 122.131 120.400 -0.115 0.000 2.502 70 K HA 0.626 4.946 4.320 0.001 0.000 0.254 70 K C -2.020 174.571 176.600 -0.016 0.000 0.947 70 K CA -0.526 55.609 56.287 -0.254 0.000 0.834 70 K CB 1.070 33.012 32.500 -0.929 0.000 1.112 70 K HN 0.517 nan 8.250 nan 0.000 0.427 71 V N 4.625 124.580 119.914 0.068 0.000 2.334 71 V HA 0.182 4.302 4.120 0.001 0.000 0.267 71 V C -0.146 175.965 176.094 0.029 0.000 1.040 71 V CA -0.523 61.829 62.300 0.087 0.000 0.866 71 V CB 0.920 32.832 31.823 0.147 0.000 1.019 71 V HN 0.788 nan 8.190 nan 0.000 0.468 72 E N 6.006 126.224 120.200 0.030 0.000 2.109 72 E HA 0.451 4.802 4.350 0.001 0.000 0.278 72 E C -1.033 175.557 176.600 -0.017 0.000 0.954 72 E CA -0.594 55.777 56.400 -0.047 0.000 0.779 72 E CB 1.047 30.685 29.700 -0.103 0.000 1.093 72 E HN 0.656 nan 8.360 nan 0.000 0.401 73 I N 4.238 124.780 120.570 -0.047 0.000 2.312 73 I HA 0.125 4.296 4.170 0.001 0.000 0.290 73 I C -0.406 175.706 176.117 -0.009 0.000 1.008 73 I CA -0.757 60.511 61.300 -0.053 0.000 1.226 73 I CB 1.296 39.224 38.000 -0.120 0.000 1.371 73 I HN 0.425 nan 8.210 nan 0.000 0.468 74 D N 5.295 125.713 120.400 0.030 0.000 2.608 74 D HA 0.027 4.668 4.640 0.001 0.000 0.224 74 D C 1.619 177.970 176.300 0.085 0.000 1.123 74 D CA 0.081 54.135 54.000 0.090 0.000 1.030 74 D CB 0.610 41.480 40.800 0.116 0.000 1.093 74 D HN 0.624 nan 8.370 nan 0.000 0.497 75 T N -1.577 113.030 114.554 0.088 0.000 2.821 75 T HA -0.181 4.169 4.350 0.001 0.000 0.267 75 T C 1.775 176.648 174.700 0.288 0.000 1.046 75 T CA 0.682 62.857 62.100 0.125 0.000 1.139 75 T CB 0.215 69.178 68.868 0.158 0.000 0.871 75 T HN 0.200 nan 8.240 nan 0.000 0.454 76 K N 1.059 121.611 120.400 0.253 0.000 2.026 76 K HA -0.068 4.253 4.320 0.001 0.000 0.208 76 K C 2.599 179.321 176.600 0.203 0.000 1.048 76 K CA 1.491 57.926 56.287 0.246 0.000 0.929 76 K CB -0.397 32.182 32.500 0.131 0.000 0.713 76 K HN 0.306 nan 8.250 nan 0.000 0.439 77 S N 0.003 115.793 115.700 0.149 0.000 2.383 77 S HA -0.189 4.281 4.470 0.001 0.000 0.229 77 S C 1.572 176.229 174.600 0.095 0.000 1.030 77 S CA 1.407 59.672 58.200 0.108 0.000 1.002 77 S CB -0.484 62.772 63.200 0.095 0.000 0.829 77 S HN 0.455 nan 8.310 nan 0.000 0.467 78 Y N 0.703 120.974 120.300 -0.048 0.000 2.114 78 Y HA -0.186 4.369 4.550 0.009 0.000 0.284 78 Y C 1.886 177.700 175.900 -0.144 0.000 1.143 78 Y CA 1.385 59.382 58.100 -0.173 0.000 1.135 78 Y CB -0.692 37.550 38.460 -0.365 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.954 122.255 121.300 0.002 0.000 2.381 79 W HA -0.109 4.553 4.660 0.003 0.000 0.301 79 W C 2.461 178.921 176.519 -0.098 0.000 1.205 79 W CA 1.386 58.677 57.345 -0.091 0.000 1.285 79 W CB -0.207 29.291 29.460 0.063 0.000 1.133 79 W HN -0.090 nan 8.180 nan 0.000 0.521 80 K N 0.100 120.603 120.400 0.172 0.000 2.057 80 K HA -0.150 4.170 4.320 0.001 0.000 0.207 80 K C 2.209 178.823 176.600 0.024 0.000 1.049 80 K CA 1.431 57.771 56.287 0.089 0.000 0.931 80 K CB -0.575 31.971 32.500 0.076 0.000 0.714 80 K HN 0.118 nan 8.250 nan 0.000 0.440 81 A N 1.073 123.877 122.820 -0.026 0.000 2.019 81 A HA -0.101 4.220 4.320 0.001 0.000 0.219 81 A C 1.845 179.376 177.584 -0.087 0.000 1.164 81 A CA 1.172 53.173 52.037 -0.060 0.000 0.644 81 A CB -0.397 18.555 19.000 -0.080 0.000 0.805 81 A HN 0.192 nan 8.150 nan 0.000 0.449 82 L N -1.405 119.746 121.223 -0.121 0.000 2.592 82 L HA 0.222 4.563 4.340 0.001 0.000 0.227 82 L C 1.571 178.448 176.870 0.012 0.000 1.127 82 L CA 0.470 55.260 54.840 -0.083 0.000 0.884 82 L CB -0.109 41.864 42.059 -0.143 0.000 1.065 82 L HN 0.553 nan 8.230 nan 0.000 0.457 83 G N 0.904 109.720 108.800 0.026 0.000 2.136 83 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 83 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 83 G C 0.142 175.080 174.900 0.062 0.000 0.989 83 G CA -0.135 44.989 45.100 0.040 0.000 0.682 83 G HN 0.293 nan 8.290 nan 0.000 0.522 84 I N 0.749 121.381 120.570 0.103 0.000 2.460 84 I HA 0.477 4.648 4.170 0.001 0.000 0.298 84 I C 0.461 176.630 176.117 0.086 0.000 0.989 84 I CA -0.684 60.677 61.300 0.101 0.000 1.173 84 I CB 2.015 40.112 38.000 0.161 0.000 1.338 84 I HN 0.098 nan 8.210 nan 0.000 0.456 85 S N 7.539 123.261 115.700 0.035 0.000 2.415 85 S HA 0.429 4.899 4.470 0.001 0.000 0.313 85 S C -2.001 172.558 174.600 -0.068 0.000 1.067 85 S CA -1.211 56.996 58.200 0.011 0.000 1.099 85 S CB 0.050 63.263 63.200 0.021 0.000 0.991 85 S HN 0.413 nan 8.310 nan 0.000 0.491 86 P HA 0.338 nan 4.420 nan 0.000 0.287 86 P C 0.400 177.490 177.300 -0.350 0.000 1.296 86 P CA -0.736 62.191 63.100 -0.288 0.000 0.811 86 P CB 0.720 32.337 31.700 -0.137 0.000 1.211 87 F N 0.085 119.602 119.950 -0.721 0.000 2.147 87 F HA 0.061 4.587 4.527 -0.001 0.000 0.291 87 F C 1.056 176.589 175.800 -0.445 0.000 1.093 87 F CA 0.992 58.547 58.000 -0.743 0.000 1.263 87 F CB -0.644 37.717 39.000 -1.066 0.000 1.036 87 F HN 0.276 nan 8.300 nan 0.000 0.481 88 H N 0.258 119.284 119.070 -0.073 0.000 2.505 88 H HA 0.167 4.725 4.556 0.003 0.000 0.355 88 H C 1.233 176.486 175.328 -0.125 0.000 1.179 88 H CA -0.120 55.877 56.048 -0.084 0.000 1.343 88 H CB 0.676 30.549 29.762 0.185 0.000 1.501 88 H HN 0.044 nan 8.280 nan 0.000 0.569 89 E N 0.930 121.066 120.200 -0.107 0.000 2.076 89 E HA -0.042 4.309 4.350 0.001 0.000 0.190 89 E C -0.056 176.504 176.600 -0.068 0.000 0.979 89 E CA 1.145 57.439 56.400 -0.176 0.000 0.807 89 E CB 0.105 29.582 29.700 -0.371 0.000 0.761 89 E HN 0.783 nan 8.360 nan 0.000 0.454 90 H N -2.995 116.107 119.070 0.053 0.000 2.917 90 H HA 0.666 5.222 4.556 -0.000 0.000 0.299 90 H C -1.410 173.833 175.328 -0.141 0.000 1.418 90 H CA -0.762 55.270 56.048 -0.027 0.000 1.138 90 H CB 0.796 30.539 29.762 -0.031 0.000 1.830 90 H HN 0.004 nan 8.280 nan 0.000 0.514 91 A N 0.568 123.326 122.820 -0.103 0.000 2.331 91 A HA 0.599 4.920 4.320 0.001 0.000 0.320 91 A C -0.833 176.697 177.584 -0.090 0.000 1.138 91 A CA -0.750 51.027 52.037 -0.434 0.000 0.790 91 A CB 0.678 19.035 19.000 -1.071 0.000 1.206 91 A HN 0.648 nan 8.150 nan 0.000 0.470 92 E N 1.012 121.233 120.200 0.034 0.000 2.199 92 E HA 0.549 4.899 4.350 0.001 0.000 0.269 92 E C -1.352 175.292 176.600 0.074 0.000 0.899 92 E CA -0.765 55.658 56.400 0.038 0.000 0.772 92 E CB 2.473 32.202 29.700 0.049 0.000 1.155 92 E HN 0.341 nan 8.360 nan 0.000 0.408 93 V N 3.383 123.345 119.914 0.080 0.000 2.407 93 V HA 0.315 4.436 4.120 0.001 0.000 0.291 93 V C -0.646 175.597 176.094 0.249 0.000 1.018 93 V CA -0.766 61.634 62.300 0.166 0.000 0.842 93 V CB 1.620 33.536 31.823 0.154 0.000 0.996 93 V HN 0.410 nan 8.190 nan 0.000 0.426 94 V N 6.650 126.718 119.914 0.258 0.000 2.487 94 V HA 0.743 4.863 4.120 0.001 0.000 0.298 94 V C -0.644 175.661 176.094 0.352 0.000 1.028 94 V CA -0.561 61.869 62.300 0.217 0.000 0.860 94 V CB 1.398 33.310 31.823 0.147 0.000 0.991 94 V HN 0.826 nan 8.190 nan 0.000 0.427 95 F N 0.922 120.940 119.950 0.113 0.000 2.678 95 F HA 0.704 5.237 4.527 0.009 0.000 0.308 95 F C -0.375 175.480 175.800 0.093 0.000 1.118 95 F CA -0.893 57.159 58.000 0.086 0.000 0.959 95 F CB 1.114 40.142 39.000 0.048 0.000 1.305 95 F HN 0.251 nan 8.300 nan 0.000 0.443 96 T N 2.335 116.995 114.554 0.176 0.000 2.832 96 T HA 0.673 5.023 4.350 0.001 0.000 0.296 96 T C -0.093 174.697 174.700 0.151 0.000 0.968 96 T CA 0.173 62.323 62.100 0.082 0.000 1.107 96 T CB 0.918 69.833 68.868 0.079 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.517 97 A N 3.411 126.242 122.820 0.019 0.000 2.374 97 A HA 0.687 5.008 4.320 0.001 0.000 0.317 97 A C 0.547 178.098 177.584 -0.055 0.000 1.094 97 A CA -0.891 51.094 52.037 -0.087 0.000 0.765 97 A CB 0.573 19.221 19.000 -0.587 0.000 1.268 97 A HN 0.815 nan 8.150 nan 0.000 0.438 98 N N 0.668 119.421 118.700 0.088 0.000 2.741 98 N HA -0.174 4.567 4.740 0.001 0.000 0.251 98 N C 0.207 175.732 175.510 0.026 0.000 1.112 98 N CA 1.341 54.412 53.050 0.034 0.000 0.750 98 N CB -0.797 37.611 38.487 -0.132 0.000 1.119 98 N HN 0.933 nan 8.380 nan 0.000 0.561 99 D N -1.179 119.253 120.400 0.052 0.000 2.349 99 D HA 0.054 4.695 4.640 0.001 0.000 0.224 99 D C 0.372 176.691 176.300 0.032 0.000 1.029 99 D CA 0.362 54.380 54.000 0.031 0.000 0.879 99 D CB -0.024 40.796 40.800 0.033 0.000 0.906 99 D HN 0.106 nan 8.370 nan 0.000 0.528 100 S N -0.346 115.379 115.700 0.042 0.000 2.741 100 S HA 0.569 5.039 4.470 0.001 0.000 0.247 100 S C 0.464 175.079 174.600 0.026 0.000 1.050 100 S CA -0.115 58.103 58.200 0.031 0.000 1.025 100 S CB 0.782 64.002 63.200 0.032 0.000 0.897 100 S HN 0.746 nan 8.310 nan 0.000 0.508 101 G N 2.731 111.546 108.800 0.026 0.000 2.661 101 G HA2 -0.087 3.874 3.960 0.001 0.000 0.685 101 G HA3 -0.087 3.874 3.960 0.001 0.000 0.685 101 G C -3.483 171.436 174.900 0.033 0.000 1.298 101 G CA -1.350 43.764 45.100 0.023 0.000 0.855 101 G HN 0.086 nan 8.290 nan 0.000 0.560 102 P HA 0.374 nan 4.420 nan 0.000 0.267 102 P C -0.203 177.125 177.300 0.046 0.000 1.205 102 P CA 0.164 63.299 63.100 0.058 0.000 0.765 102 P CB 0.649 32.390 31.700 0.067 0.000 0.828 103 R N 2.721 123.261 120.500 0.068 0.000 2.888 103 R HA 0.516 4.857 4.340 0.001 0.000 0.266 103 R C 0.282 176.537 176.300 -0.074 0.000 1.020 103 R CA -0.974 55.061 56.100 -0.109 0.000 0.963 103 R CB 1.802 31.877 30.300 -0.375 0.000 1.197 103 R HN 0.462 nan 8.270 nan 0.000 0.481 104 R N 1.246 121.619 120.500 -0.210 0.000 2.346 104 R HA 0.416 4.757 4.340 0.001 0.000 0.311 104 R C -0.845 175.265 176.300 -0.315 0.000 0.983 104 R CA -0.501 55.538 56.100 -0.102 0.000 0.880 104 R CB 1.059 31.332 30.300 -0.045 0.000 1.100 104 R HN 0.454 nan 8.270 nan 0.000 0.453 105 Y N 0.222 120.545 120.300 0.038 0.000 2.350 105 Y HA 0.281 4.829 4.550 -0.003 0.000 0.338 105 Y C 0.186 176.035 175.900 -0.084 0.000 0.961 105 Y CA -0.688 57.395 58.100 -0.029 0.000 1.100 105 Y CB 2.448 40.909 38.460 0.001 0.000 1.179 105 Y HN 0.401 nan 8.280 nan 0.000 0.454 106 T N 5.181 119.741 114.554 0.010 0.000 2.779 106 T HA 0.492 4.842 4.350 0.001 0.000 0.280 106 T C -0.504 174.160 174.700 -0.059 0.000 0.987 106 T CA -0.522 61.554 62.100 -0.041 0.000 0.966 106 T CB 0.467 69.300 68.868 -0.057 0.000 0.933 106 T HN 0.252 nan 8.240 nan 0.000 0.442 107 I N 3.377 123.903 120.570 -0.075 0.000 2.330 107 I HA 0.551 4.722 4.170 0.001 0.000 0.289 107 I C 0.394 176.470 176.117 -0.069 0.000 1.001 107 I CA -1.045 60.204 61.300 -0.084 0.000 1.193 107 I CB 0.461 38.416 38.000 -0.074 0.000 1.345 107 I HN 0.661 nan 8.210 nan 0.000 0.461 108 A N 5.576 128.364 122.820 -0.053 0.000 2.330 108 A HA 0.941 5.261 4.320 0.001 0.000 0.327 108 A C -0.337 177.233 177.584 -0.023 0.000 1.155 108 A CA -0.447 51.564 52.037 -0.043 0.000 0.803 108 A CB 1.418 20.398 19.000 -0.033 0.000 1.208 108 A HN 0.810 nan 8.150 nan 0.000 0.477 109 A N 1.208 124.011 122.820 -0.030 0.000 2.454 109 A HA 0.764 5.084 4.320 0.001 0.000 0.302 109 A C -1.518 176.067 177.584 0.002 0.000 1.079 109 A CA -0.451 51.584 52.037 -0.003 0.000 0.731 109 A CB 1.460 20.434 19.000 -0.044 0.000 1.299 109 A HN 1.688 nan 8.150 nan 0.000 0.413 110 L N 2.021 123.281 121.223 0.062 0.000 2.404 110 L HA 0.683 5.023 4.340 0.001 0.000 0.272 110 L C -1.539 175.426 176.870 0.159 0.000 0.980 110 L CA -0.179 54.709 54.840 0.080 0.000 0.836 110 L CB 1.182 43.287 42.059 0.077 0.000 1.238 110 L HN 0.628 nan 8.230 nan 0.000 0.408 111 L N 4.038 125.369 121.223 0.180 0.000 2.329 111 L HA 0.741 5.081 4.340 0.001 0.000 0.279 111 L C -0.074 177.131 176.870 0.557 0.000 1.014 111 L CA -0.390 54.665 54.840 0.359 0.000 0.814 111 L CB 1.883 44.104 42.059 0.270 0.000 1.257 111 L HN 0.626 nan 8.230 nan 0.000 0.424 112 S N 1.704 117.723 115.700 0.531 0.000 2.632 112 S HA 0.458 4.929 4.470 0.001 0.000 0.289 112 S C -2.096 172.501 174.600 -0.005 0.000 1.115 112 S CA -0.995 57.393 58.200 0.313 0.000 0.889 112 S CB 2.348 65.651 63.200 0.171 0.000 1.116 112 S HN 0.357 nan 8.310 nan 0.000 0.486 113 P HA -0.024 nan 4.420 nan 0.000 0.218 113 P C 0.038 177.210 177.300 -0.213 0.000 1.148 113 P CA 1.321 63.964 63.100 -0.762 0.000 0.822 113 P CB 0.060 31.405 31.700 -0.591 0.000 0.784 114 Y N -2.077 118.189 120.300 -0.058 0.000 2.612 114 Y HA 0.446 4.996 4.550 -0.000 0.000 0.250 114 Y C 0.701 176.705 175.900 0.173 0.000 1.175 114 Y CA -0.064 58.046 58.100 0.017 0.000 1.205 114 Y CB 0.654 39.025 38.460 -0.149 0.000 1.201 114 Y HN -0.178 nan 8.280 nan 0.000 0.532 115 S N -0.123 115.791 115.700 0.356 0.000 2.547 115 S HA 0.650 5.120 4.470 0.001 0.000 0.270 115 S C -1.850 172.906 174.600 0.261 0.000 1.150 115 S CA -0.518 57.826 58.200 0.240 0.000 0.850 115 S CB 0.836 64.105 63.200 0.115 0.000 1.118 115 S HN 0.184 nan 8.310 nan 0.000 0.461 116 Y N -0.114 120.215 120.300 0.048 0.000 2.609 116 Y HA 0.829 5.378 4.550 -0.003 0.000 0.336 116 Y C -0.717 175.191 175.900 0.013 0.000 1.129 116 Y CA -0.830 57.292 58.100 0.036 0.000 1.040 116 Y CB 1.004 39.467 38.460 0.005 0.000 1.310 116 Y HN 0.680 nan 8.280 nan 0.000 0.460 117 S N 0.614 116.431 115.700 0.194 0.000 2.570 117 S HA 0.830 5.301 4.470 0.001 0.000 0.286 117 S C -1.077 173.630 174.600 0.178 0.000 1.099 117 S CA -0.605 57.666 58.200 0.118 0.000 0.913 117 S CB 2.032 65.264 63.200 0.054 0.000 1.085 117 S HN 1.067 nan 8.310 nan 0.000 0.480 118 T N 0.662 115.298 114.554 0.136 0.000 2.909 118 T HA 0.729 5.080 4.350 0.001 0.000 0.299 118 T C -1.127 173.601 174.700 0.047 0.000 1.073 118 T CA -0.222 61.937 62.100 0.098 0.000 0.999 118 T CB 1.960 70.905 68.868 0.128 0.000 1.098 118 T HN 0.898 nan 8.240 nan 0.000 0.477 119 T N 1.519 116.082 114.554 0.015 0.000 2.864 119 T HA 0.788 5.139 4.350 0.001 0.000 0.299 119 T C -1.472 173.206 174.700 -0.036 0.000 1.166 119 T CA -0.293 61.804 62.100 -0.006 0.000 1.007 119 T CB 1.371 70.237 68.868 -0.004 0.000 1.219 119 T HN 0.941 nan 8.240 nan 0.000 0.506 120 A N 1.971 124.761 122.820 -0.049 0.000 2.350 120 A HA 0.781 5.102 4.320 0.001 0.000 0.324 120 A C -1.034 176.518 177.584 -0.054 0.000 1.118 120 A CA -0.536 51.456 52.037 -0.075 0.000 0.783 120 A CB 1.287 20.216 19.000 -0.118 0.000 1.236 120 A HN 0.701 nan 8.150 nan 0.000 0.457 121 V N 2.854 122.734 119.914 -0.058 0.000 2.378 121 V HA 0.442 4.562 4.120 0.001 0.000 0.288 121 V C -0.535 175.499 176.094 -0.100 0.000 1.016 121 V CA -0.477 61.786 62.300 -0.062 0.000 0.840 121 V CB 1.215 33.007 31.823 -0.052 0.000 0.994 121 V HN 0.617 nan 8.190 nan 0.000 0.431 122 V N 4.564 124.399 119.914 -0.131 0.000 2.409 122 V HA 0.704 4.824 4.120 0.001 0.000 0.291 122 V C 0.251 176.225 176.094 -0.201 0.000 1.020 122 V CA -0.288 61.857 62.300 -0.258 0.000 0.848 122 V CB 1.914 33.593 31.823 -0.239 0.000 0.990 122 V HN 1.010 nan 8.190 nan 0.000 0.430 123 T N 0.683 115.102 114.554 -0.224 0.000 2.907 123 T HA 0.542 4.893 4.350 0.001 0.000 0.292 123 T C -0.714 173.904 174.700 -0.137 0.000 1.043 123 T CA -0.837 61.180 62.100 -0.138 0.000 1.003 123 T CB 2.159 70.971 68.868 -0.093 0.000 1.084 123 T HN 0.430 nan 8.240 nan 0.000 0.483 124 N N 2.925 121.575 118.700 -0.084 0.000 2.476 124 N HA 0.467 5.207 4.740 0.001 0.000 0.257 124 N C -2.072 173.416 175.510 -0.036 0.000 0.970 124 N CA -1.528 51.486 53.050 -0.061 0.000 0.938 124 N CB 0.723 39.184 38.487 -0.044 0.000 1.144 124 N HN 0.645 nan 8.380 nan 0.000 0.500 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726