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 3cn1_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 0.000 177.332 177.300 0.053 0.000 1.155 11 P CA 0.000 63.170 63.100 0.116 0.000 0.800 11 P CB 0.000 31.892 31.700 0.319 0.000 0.726 12 L N 1.341 122.487 121.223 -0.128 0.000 2.439 12 L HA 0.780 5.122 4.340 0.004 0.000 0.270 12 L C -1.182 175.602 176.870 -0.144 0.000 0.972 12 L CA -0.376 54.355 54.840 -0.180 0.000 0.836 12 L CB 2.235 43.999 42.059 -0.491 0.000 1.255 12 L HN 0.049 nan 8.230 nan 0.000 0.404 13 M N 5.274 124.801 119.600 -0.120 0.000 2.457 13 M HA 0.644 5.126 4.480 0.004 0.000 0.300 13 M C -1.922 174.277 176.300 -0.169 0.000 1.141 13 M CA -0.599 54.578 55.300 -0.206 0.000 0.901 13 M CB 2.260 34.705 32.600 -0.259 0.000 1.687 13 M HN 0.369 nan 8.290 nan 0.000 0.449 14 V N 4.043 123.838 119.914 -0.198 0.000 2.604 14 V HA 0.569 4.691 4.120 0.004 0.000 0.305 14 V C -0.657 175.341 176.094 -0.160 0.000 1.043 14 V CA -0.816 61.396 62.300 -0.146 0.000 0.888 14 V CB 2.095 33.847 31.823 -0.119 0.000 0.995 14 V HN 0.848 nan 8.190 nan 0.000 0.429 15 K N 3.096 123.422 120.400 -0.123 0.000 2.397 15 K HA 0.832 5.154 4.320 0.004 0.000 0.253 15 K C -1.834 174.706 176.600 -0.100 0.000 0.932 15 K CA -0.481 55.741 56.287 -0.107 0.000 0.795 15 K CB 2.192 34.642 32.500 -0.083 0.000 1.159 15 K HN 0.492 nan 8.250 nan 0.000 0.424 16 V N 5.340 125.183 119.914 -0.118 0.000 2.638 16 V HA 0.487 4.609 4.120 0.004 0.000 0.306 16 V C -0.704 175.305 176.094 -0.141 0.000 1.052 16 V CA -0.893 61.317 62.300 -0.150 0.000 0.885 16 V CB 1.551 33.232 31.823 -0.237 0.000 0.999 16 V HN 0.701 nan 8.190 nan 0.000 0.424 17 L N 2.936 124.097 121.223 -0.105 0.000 2.341 17 L HA 0.690 5.032 4.340 0.004 0.000 0.267 17 L C -0.850 175.992 176.870 -0.045 0.000 1.009 17 L CA -0.585 54.220 54.840 -0.058 0.000 0.819 17 L CB 2.289 44.343 42.059 -0.008 0.000 1.323 17 L HN 0.583 nan 8.230 nan 0.000 0.425 18 D N 0.831 121.237 120.400 0.010 0.000 2.381 18 D HA 0.379 5.022 4.640 0.004 0.000 0.235 18 D C 0.293 176.700 176.300 0.178 0.000 1.068 18 D CA -0.377 53.692 54.000 0.116 0.000 0.832 18 D CB 2.317 43.199 40.800 0.136 0.000 1.101 18 D HN 0.601 nan 8.370 nan 0.000 0.515 19 A N 3.257 126.217 122.820 0.234 0.000 2.167 19 A HA 0.041 4.363 4.320 0.004 0.000 0.214 19 A C 1.813 179.507 177.584 0.184 0.000 1.151 19 A CA 0.517 52.663 52.037 0.182 0.000 0.735 19 A CB 0.166 19.270 19.000 0.173 0.000 0.802 19 A HN 0.474 nan 8.150 nan 0.000 0.467 20 V N -0.630 119.441 119.914 0.261 0.000 2.500 20 V HA -0.049 4.073 4.120 0.004 0.000 0.243 20 V C 2.312 178.511 176.094 0.175 0.000 1.039 20 V CA 1.580 64.012 62.300 0.219 0.000 1.053 20 V CB -0.489 31.510 31.823 0.293 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N 0.003 120.616 120.500 0.189 0.000 2.290 21 R HA 0.298 4.641 4.340 0.004 0.000 0.197 21 R C 1.310 177.669 176.300 0.099 0.000 0.913 21 R CA 0.628 56.808 56.100 0.132 0.000 1.040 21 R CB 0.441 30.821 30.300 0.134 0.000 0.992 21 R HN 0.519 nan 8.270 nan 0.000 0.500 22 G N 2.050 110.910 108.800 0.101 0.000 2.298 22 G HA2 -0.273 3.689 3.960 0.004 0.000 0.287 22 G HA3 -0.273 3.689 3.960 0.004 0.000 0.287 22 G C -0.211 174.724 174.900 0.058 0.000 1.075 22 G CA 0.492 45.635 45.100 0.072 0.000 0.960 22 G HN 0.437 nan 8.290 nan 0.000 0.502 23 S N -1.397 114.340 115.700 0.061 0.000 2.596 23 S HA 0.881 5.353 4.470 0.004 0.000 0.270 23 S C -2.990 171.628 174.600 0.030 0.000 1.155 23 S CA -1.098 57.129 58.200 0.046 0.000 0.827 23 S CB 3.052 66.286 63.200 0.057 0.000 1.130 23 S HN 0.255 nan 8.310 nan 0.000 0.467 24 P HA 0.295 nan 4.420 nan 0.000 0.268 24 P C -0.736 176.550 177.300 -0.023 0.000 1.208 24 P CA -0.025 63.067 63.100 -0.013 0.000 0.777 24 P CB 0.154 31.848 31.700 -0.009 0.000 0.875 25 A N 4.234 126.988 122.820 -0.111 0.000 2.316 25 A HA 0.431 4.754 4.320 0.004 0.000 0.311 25 A C 0.421 177.925 177.584 -0.133 0.000 1.339 25 A CA -0.634 51.263 52.037 -0.233 0.000 0.960 25 A CB -0.751 17.839 19.000 -0.683 0.000 1.152 25 A HN 0.432 nan 8.150 nan 0.000 0.547 26 I N 1.986 122.582 120.570 0.043 0.000 2.499 26 I HA 0.189 4.361 4.170 0.004 0.000 0.296 26 I C 0.148 176.310 176.117 0.075 0.000 0.992 26 I CA -0.612 60.711 61.300 0.038 0.000 1.297 26 I CB 0.723 38.751 38.000 0.046 0.000 1.410 26 I HN 0.708 nan 8.210 nan 0.000 0.507 27 N N 2.279 120.992 118.700 0.022 0.000 2.754 27 N HA -0.133 4.610 4.740 0.004 0.000 0.248 27 N C -0.794 174.740 175.510 0.040 0.000 1.093 27 N CA 0.344 53.408 53.050 0.024 0.000 0.699 27 N CB -1.237 37.269 38.487 0.032 0.000 1.016 27 N HN 0.283 nan 8.380 nan 0.000 0.552 28 V N 0.447 120.350 119.914 -0.017 0.000 2.461 28 V HA 0.536 4.658 4.120 0.004 0.000 0.275 28 V C 1.087 177.147 176.094 -0.056 0.000 1.047 28 V CA -0.667 61.600 62.300 -0.056 0.000 0.955 28 V CB 1.399 33.089 31.823 -0.221 0.000 0.988 28 V HN 0.398 nan 8.190 nan 0.000 0.471 29 A N 5.505 128.314 122.820 -0.019 0.000 2.401 29 A HA 0.652 4.974 4.320 0.004 0.000 0.259 29 A C -0.391 177.167 177.584 -0.042 0.000 1.103 29 A CA -0.240 51.774 52.037 -0.037 0.000 0.789 29 A CB 0.547 19.572 19.000 0.043 0.000 1.035 29 A HN 0.714 nan 8.150 nan 0.000 0.491 30 V N 4.478 124.307 119.914 -0.142 0.000 2.577 30 V HA 0.365 4.487 4.120 0.004 0.000 0.303 30 V C -0.607 175.329 176.094 -0.263 0.000 1.042 30 V CA -0.568 61.661 62.300 -0.118 0.000 0.872 30 V CB 1.533 33.283 31.823 -0.121 0.000 0.998 30 V HN 0.958 nan 8.190 nan 0.000 0.423 31 H N 2.967 121.973 119.070 -0.106 0.000 2.489 31 H HA 0.635 5.194 4.556 0.005 0.000 0.343 31 H C -1.067 174.089 175.328 -0.287 0.000 1.086 31 H CA -0.506 55.404 56.048 -0.230 0.000 1.198 31 H CB 2.583 32.229 29.762 -0.194 0.000 1.490 31 H HN 0.415 nan 8.280 nan 0.000 0.504 32 V N 4.737 124.476 119.914 -0.292 0.000 2.459 32 V HA 0.335 4.457 4.120 0.004 0.000 0.295 32 V C -0.504 175.371 176.094 -0.365 0.000 1.029 32 V CA -0.614 61.599 62.300 -0.145 0.000 0.874 32 V CB 0.976 32.857 31.823 0.096 0.000 0.985 32 V HN 0.470 nan 8.190 nan 0.000 0.438 33 F N 2.670 122.684 119.950 0.107 0.000 2.579 33 F HA 0.757 5.286 4.527 0.003 0.000 0.324 33 F C 0.158 176.053 175.800 0.160 0.000 1.058 33 F CA -0.863 57.230 58.000 0.155 0.000 0.944 33 F CB 1.884 40.903 39.000 0.032 0.000 1.245 33 F HN 0.329 nan 8.300 nan 0.000 0.477 34 R N 1.722 122.423 120.500 0.334 0.000 2.561 34 R HA 0.356 4.699 4.340 0.004 0.000 0.297 34 R C -1.018 175.304 176.300 0.036 0.000 0.969 34 R CA -0.838 55.197 56.100 -0.109 0.000 0.879 34 R CB 1.598 31.611 30.300 -0.478 0.000 1.178 34 R HN 0.682 nan 8.270 nan 0.000 0.445 35 K N 2.514 122.793 120.400 -0.202 0.000 2.379 35 K HA 0.200 4.523 4.320 0.004 0.000 0.284 35 K C -0.428 176.002 176.600 -0.283 0.000 1.044 35 K CA 0.075 56.081 56.287 -0.468 0.000 0.974 35 K CB 1.109 33.166 32.500 -0.738 0.000 0.962 35 K HN 0.671 nan 8.250 nan 0.000 0.474 36 A N 2.899 125.586 122.820 -0.222 0.000 2.246 36 A HA 0.451 4.773 4.320 0.004 0.000 0.291 36 A C 1.154 178.648 177.584 -0.149 0.000 1.103 36 A CA 0.348 52.303 52.037 -0.136 0.000 0.844 36 A CB 0.624 19.579 19.000 -0.075 0.000 1.136 36 A HN 0.872 nan 8.150 nan 0.000 0.500 37 A N 0.179 122.939 122.820 -0.100 0.000 1.948 37 A HA -0.191 4.131 4.320 0.004 0.000 0.220 37 A C 1.394 178.922 177.584 -0.095 0.000 1.177 37 A CA 2.276 54.261 52.037 -0.088 0.000 0.636 37 A CB -0.700 18.265 19.000 -0.057 0.000 0.815 37 A HN 0.894 nan 8.150 nan 0.000 0.449 38 D N -2.208 118.136 120.400 -0.093 0.000 2.328 38 D HA 0.064 4.706 4.640 0.004 0.000 0.226 38 D C -0.321 175.903 176.300 -0.127 0.000 1.066 38 D CA 0.706 54.651 54.000 -0.091 0.000 0.861 38 D CB -0.312 40.449 40.800 -0.065 0.000 0.912 38 D HN 0.315 nan 8.370 nan 0.000 0.521 39 D N -0.332 119.959 120.400 -0.183 0.000 3.090 39 D HA -0.142 4.500 4.640 0.004 0.000 0.215 39 D C -0.175 175.924 176.300 -0.334 0.000 1.140 39 D CA 1.393 55.234 54.000 -0.265 0.000 0.937 39 D CB -1.837 38.840 40.800 -0.205 0.000 1.108 39 D HN 0.590 nan 8.370 nan 0.000 0.420 40 T N -3.457 110.938 114.554 -0.266 0.000 2.927 40 T HA 0.539 4.892 4.350 0.004 0.000 0.281 40 T C 0.165 174.698 174.700 -0.279 0.000 0.998 40 T CA -0.709 61.249 62.100 -0.236 0.000 1.019 40 T CB 1.117 69.935 68.868 -0.083 0.000 1.061 40 T HN 0.173 nan 8.240 nan 0.000 0.518 41 W N 1.440 122.703 121.300 -0.063 0.000 2.416 41 W HA 0.382 5.046 4.660 0.006 0.000 0.318 41 W C 0.500 177.074 176.519 0.091 0.000 1.150 41 W CA -0.707 56.617 57.345 -0.036 0.000 1.392 41 W CB 0.425 29.760 29.460 -0.208 0.000 1.311 41 W HN 0.636 nan 8.180 nan 0.000 0.436 42 E N 4.778 125.207 120.200 0.382 0.000 2.249 42 E HA 0.206 4.559 4.350 0.004 0.000 0.280 42 E C -2.106 174.762 176.600 0.446 0.000 1.016 42 E CA -2.026 54.569 56.400 0.324 0.000 0.830 42 E CB 0.868 30.681 29.700 0.188 0.000 1.081 42 E HN -0.038 nan 8.360 nan 0.000 0.395 43 P HA -0.071 nan 4.420 nan 0.000 0.265 43 P C -0.760 176.626 177.300 0.144 0.000 1.193 43 P CA 0.451 63.638 63.100 0.145 0.000 0.765 43 P CB 0.346 32.103 31.700 0.095 0.000 0.823 44 F N 2.974 122.865 119.950 -0.099 0.000 2.549 44 F HA 0.587 5.114 4.527 0.001 0.000 0.275 44 F C 0.140 175.909 175.800 -0.052 0.000 0.990 44 F CA 0.547 58.542 58.000 -0.008 0.000 1.274 44 F CB 0.440 39.511 39.000 0.117 0.000 1.064 44 F HN 0.400 nan 8.300 nan 0.000 0.715 45 A N -0.309 122.448 122.820 -0.106 0.000 2.586 45 A HA 0.656 4.979 4.320 0.004 0.000 0.291 45 A C -1.183 176.281 177.584 -0.201 0.000 1.062 45 A CA 0.051 51.969 52.037 -0.198 0.000 0.666 45 A CB 0.624 19.512 19.000 -0.188 0.000 1.281 45 A HN 0.536 nan 8.150 nan 0.000 0.421 46 S N -0.812 114.752 115.700 -0.227 0.000 2.588 46 S HA 0.967 5.439 4.470 0.004 0.000 0.269 46 S C -0.234 174.211 174.600 -0.259 0.000 1.157 46 S CA 0.039 58.045 58.200 -0.323 0.000 0.824 46 S CB 1.206 64.100 63.200 -0.509 0.000 1.126 46 S HN 2.673 nan 8.310 nan 0.000 0.464 47 G N 0.339 108.972 108.800 -0.279 0.000 2.489 47 G HA2 0.669 4.631 3.960 0.004 0.000 0.305 47 G HA3 0.669 4.631 3.960 0.004 0.000 0.305 47 G C -2.221 172.577 174.900 -0.170 0.000 1.311 47 G CA -0.699 44.290 45.100 -0.186 0.000 0.813 47 G HN 1.081 nan 8.290 nan 0.000 0.480 48 K N -1.276 119.057 120.400 -0.113 0.000 2.477 48 K HA 0.734 5.056 4.320 0.004 0.000 0.255 48 K C -0.185 176.372 176.600 -0.071 0.000 0.952 48 K CA -0.674 55.559 56.287 -0.091 0.000 0.826 48 K CB 1.850 34.311 32.500 -0.064 0.000 1.331 48 K HN 0.791 nan 8.250 nan 0.000 0.437 49 T N -0.550 113.960 114.554 -0.074 0.000 2.926 49 T HA 0.147 4.499 4.350 0.004 0.000 0.307 49 T C 0.699 175.378 174.700 -0.034 0.000 1.059 49 T CA -0.355 61.706 62.100 -0.065 0.000 1.122 49 T CB 0.772 69.585 68.868 -0.092 0.000 0.972 49 T HN 0.726 nan 8.240 nan 0.000 0.545 50 S N 1.835 117.526 115.700 -0.015 0.000 2.632 50 S HA 0.222 4.694 4.470 0.004 0.000 0.267 50 S C 1.130 175.730 174.600 -0.001 0.000 1.193 50 S CA -0.842 57.358 58.200 -0.000 0.000 1.003 50 S CB 0.345 63.558 63.200 0.022 0.000 1.073 50 S HN 0.739 nan 8.310 nan 0.000 0.553 51 E N 0.802 121.004 120.200 0.004 0.000 2.338 51 E HA -0.066 4.286 4.350 0.004 0.000 0.197 51 E C 1.950 178.554 176.600 0.006 0.000 1.007 51 E CA 1.194 57.597 56.400 0.005 0.000 0.849 51 E CB -0.480 29.223 29.700 0.005 0.000 0.774 51 E HN 0.750 nan 8.360 nan 0.000 0.506 52 S N -0.837 114.869 115.700 0.009 0.000 2.593 52 S HA 0.214 4.687 4.470 0.004 0.000 0.217 52 S C 1.597 176.196 174.600 -0.000 0.000 0.966 52 S CA 0.534 58.742 58.200 0.012 0.000 0.914 52 S CB 0.252 63.470 63.200 0.029 0.000 0.776 52 S HN 0.271 nan 8.310 nan 0.000 0.523 53 G N 0.691 109.481 108.800 -0.017 0.000 2.162 53 G HA2 -0.248 3.714 3.960 0.004 0.000 0.260 53 G HA3 -0.248 3.714 3.960 0.004 0.000 0.260 53 G C -0.275 174.588 174.900 -0.061 0.000 0.976 53 G CA 0.354 45.422 45.100 -0.052 0.000 0.655 53 G HN 0.638 nan 8.290 nan 0.000 0.533 54 E N -0.741 119.442 120.200 -0.028 0.000 2.214 54 E HA 0.659 5.011 4.350 0.004 0.000 0.274 54 E C -0.742 175.817 176.600 -0.067 0.000 0.977 54 E CA -1.026 55.334 56.400 -0.066 0.000 0.827 54 E CB 2.160 31.867 29.700 0.012 0.000 1.130 54 E HN 0.185 nan 8.360 nan 0.000 0.394 55 L N 3.333 124.444 121.223 -0.186 0.000 2.342 55 L HA 0.299 4.641 4.340 0.004 0.000 0.276 55 L C -1.231 175.476 176.870 -0.271 0.000 0.997 55 L CA -0.346 54.405 54.840 -0.149 0.000 0.838 55 L CB 0.658 42.636 42.059 -0.136 0.000 1.224 55 L HN 0.555 nan 8.230 nan 0.000 0.416 56 H N 3.269 122.303 119.070 -0.061 0.000 2.595 56 H HA 0.558 5.105 4.556 -0.015 0.000 0.346 56 H C 0.735 176.023 175.328 -0.066 0.000 1.181 56 H CA 0.002 56.015 56.048 -0.058 0.000 1.242 56 H CB 1.990 31.724 29.762 -0.046 0.000 1.652 56 H HN 0.803 nan 8.280 nan 0.000 0.548 57 G N 1.038 109.874 108.800 0.060 0.000 2.148 57 G HA2 -0.268 3.695 3.960 0.004 0.000 0.254 57 G HA3 -0.268 3.695 3.960 0.004 0.000 0.254 57 G C 1.115 175.984 174.900 -0.052 0.000 0.981 57 G CA 0.518 45.619 45.100 0.002 0.000 0.670 57 G HN 0.550 nan 8.290 nan 0.000 0.528 58 L N -0.867 120.307 121.223 -0.081 0.000 2.083 58 L HA 0.154 4.496 4.340 0.004 0.000 0.209 58 L C 1.724 178.516 176.870 -0.129 0.000 1.083 58 L CA 2.053 56.825 54.840 -0.112 0.000 0.752 58 L CB -0.089 41.899 42.059 -0.119 0.000 0.899 58 L HN 0.475 nan 8.230 nan 0.000 0.433 59 T N -2.378 112.110 114.554 -0.109 0.000 2.731 59 T HA 0.418 4.770 4.350 0.004 0.000 0.300 59 T C -0.827 173.859 174.700 -0.024 0.000 1.283 59 T CA -0.258 61.792 62.100 -0.083 0.000 1.005 59 T CB 1.649 70.522 68.868 0.009 0.000 1.420 59 T HN 0.149 nan 8.240 nan 0.000 0.503 60 T N -0.682 113.898 114.554 0.043 0.000 2.942 60 T HA 0.554 4.906 4.350 0.004 0.000 0.289 60 T C 0.948 175.745 174.700 0.163 0.000 1.044 60 T CA -0.620 61.525 62.100 0.075 0.000 1.023 60 T CB 1.582 70.483 68.868 0.056 0.000 1.123 60 T HN 0.638 nan 8.240 nan 0.000 0.512 61 E N 0.402 120.689 120.200 0.145 0.000 2.070 61 E HA -0.192 4.160 4.350 0.004 0.000 0.197 61 E C 1.986 178.694 176.600 0.180 0.000 1.004 61 E CA 1.710 58.216 56.400 0.178 0.000 0.805 61 E CB -0.031 29.741 29.700 0.120 0.000 0.744 61 E HN 0.751 nan 8.360 nan 0.000 0.451 62 E N 0.347 120.628 120.200 0.135 0.000 2.077 62 E HA -0.211 4.142 4.350 0.004 0.000 0.193 62 E C 1.881 178.579 176.600 0.164 0.000 0.989 62 E CA 1.136 57.608 56.400 0.120 0.000 0.800 62 E CB -0.004 29.746 29.700 0.083 0.000 0.746 62 E HN 0.332 nan 8.360 nan 0.000 0.452 63 E N -0.250 120.073 120.200 0.205 0.000 2.318 63 E HA -0.054 4.298 4.350 0.004 0.000 0.193 63 E C 0.331 177.238 176.600 0.511 0.000 0.998 63 E CA -0.081 56.483 56.400 0.274 0.000 0.859 63 E CB 0.122 29.923 29.700 0.169 0.000 0.812 63 E HN 0.035 nan 8.360 nan 0.000 0.492 64 F N 2.976 123.102 119.950 0.293 0.000 2.626 64 F HA 0.115 4.645 4.527 0.005 0.000 0.353 64 F C 0.281 176.173 175.800 0.153 0.000 1.230 64 F CA -1.496 56.653 58.000 0.249 0.000 1.298 64 F CB -0.508 38.572 39.000 0.133 0.000 1.670 64 F HN -0.300 nan 8.300 nan 0.000 0.633 65 V N 0.491 120.508 119.914 0.173 0.000 3.385 65 V HA 0.317 4.440 4.120 0.004 0.000 0.301 65 V C 0.580 176.642 176.094 -0.053 0.000 1.082 65 V CA -1.130 61.195 62.300 0.042 0.000 1.085 65 V CB 0.384 32.264 31.823 0.095 0.000 1.152 65 V HN 0.431 nan 8.190 nan 0.000 0.465 66 E N 0.627 120.798 120.200 -0.049 0.000 2.467 66 E HA 0.447 4.799 4.350 0.004 0.000 0.264 66 E C 0.297 176.875 176.600 -0.037 0.000 1.020 66 E CA 1.044 57.415 56.400 -0.049 0.000 0.945 66 E CB 0.458 30.137 29.700 -0.035 0.000 0.942 66 E HN 1.176 nan 8.360 nan 0.000 0.449 67 G N 1.431 110.205 108.800 -0.042 0.000 2.313 67 G HA2 0.254 4.217 3.960 0.004 0.000 0.296 67 G HA3 0.254 4.217 3.960 0.004 0.000 0.296 67 G C -1.376 173.382 174.900 -0.238 0.000 1.356 67 G CA -1.053 43.913 45.100 -0.223 0.000 0.833 67 G HN 0.387 nan 8.290 nan 0.000 0.552 68 I N 0.803 121.163 120.570 -0.351 0.000 2.336 68 I HA 0.455 4.627 4.170 0.004 0.000 0.292 68 I C -0.860 175.059 176.117 -0.330 0.000 0.991 68 I CA -0.594 60.569 61.300 -0.227 0.000 1.227 68 I CB 1.148 39.069 38.000 -0.133 0.000 1.366 68 I HN 0.376 nan 8.210 nan 0.000 0.466 69 Y N 4.864 124.978 120.300 -0.310 0.000 2.468 69 Y HA 0.486 5.041 4.550 0.008 0.000 0.342 69 Y C -0.025 175.683 175.900 -0.319 0.000 1.021 69 Y CA -0.882 57.016 58.100 -0.336 0.000 1.079 69 Y CB 1.890 39.950 38.460 -0.668 0.000 1.226 69 Y HN 0.387 nan 8.280 nan 0.000 0.460 70 K N 1.987 122.328 120.400 -0.098 0.000 2.413 70 K HA 0.662 4.984 4.320 0.004 0.000 0.257 70 K C -2.014 174.579 176.600 -0.011 0.000 0.946 70 K CA -0.553 55.582 56.287 -0.253 0.000 0.823 70 K CB 1.158 33.102 32.500 -0.927 0.000 1.109 70 K HN 0.530 nan 8.250 nan 0.000 0.427 71 V N 4.571 124.524 119.914 0.066 0.000 2.333 71 V HA 0.202 4.324 4.120 0.004 0.000 0.274 71 V C -0.256 175.852 176.094 0.022 0.000 1.028 71 V CA -0.598 61.750 62.300 0.081 0.000 0.851 71 V CB 1.053 32.959 31.823 0.138 0.000 1.000 71 V HN 0.804 nan 8.190 nan 0.000 0.456 72 E N 6.109 126.325 120.200 0.027 0.000 2.109 72 E HA 0.477 4.829 4.350 0.004 0.000 0.278 72 E C -1.096 175.501 176.600 -0.006 0.000 0.954 72 E CA -0.609 55.769 56.400 -0.038 0.000 0.779 72 E CB 1.115 30.771 29.700 -0.073 0.000 1.093 72 E HN 0.667 nan 8.360 nan 0.000 0.401 73 I N 4.191 124.735 120.570 -0.043 0.000 2.312 73 I HA 0.132 4.304 4.170 0.004 0.000 0.290 73 I C -0.404 175.708 176.117 -0.007 0.000 1.008 73 I CA -0.777 60.492 61.300 -0.052 0.000 1.226 73 I CB 1.279 39.206 38.000 -0.122 0.000 1.371 73 I HN 0.438 nan 8.210 nan 0.000 0.468 74 D N 5.331 125.751 120.400 0.034 0.000 2.551 74 D HA 0.022 4.664 4.640 0.004 0.000 0.223 74 D C 1.640 177.987 176.300 0.078 0.000 1.144 74 D CA 0.090 54.145 54.000 0.093 0.000 1.025 74 D CB 0.621 41.494 40.800 0.122 0.000 1.085 74 D HN 0.630 nan 8.370 nan 0.000 0.506 75 T N -1.518 113.082 114.554 0.077 0.000 2.821 75 T HA -0.191 4.162 4.350 0.004 0.000 0.267 75 T C 1.762 176.619 174.700 0.262 0.000 1.046 75 T CA 0.695 62.861 62.100 0.110 0.000 1.139 75 T CB 0.181 69.141 68.868 0.153 0.000 0.871 75 T HN 0.203 nan 8.240 nan 0.000 0.454 76 K N 1.000 121.541 120.400 0.236 0.000 2.057 76 K HA -0.074 4.248 4.320 0.004 0.000 0.207 76 K C 2.554 179.267 176.600 0.188 0.000 1.049 76 K CA 1.489 57.915 56.287 0.233 0.000 0.931 76 K CB -0.337 32.236 32.500 0.121 0.000 0.714 76 K HN 0.341 nan 8.250 nan 0.000 0.440 77 S N -0.021 115.762 115.700 0.138 0.000 2.382 77 S HA -0.165 4.308 4.470 0.004 0.000 0.228 77 S C 1.539 176.189 174.600 0.083 0.000 1.027 77 S CA 1.191 59.451 58.200 0.100 0.000 0.991 77 S CB -0.439 62.814 63.200 0.088 0.000 0.823 77 S HN 0.442 nan 8.310 nan 0.000 0.469 78 Y N 0.812 121.072 120.300 -0.067 0.000 2.114 78 Y HA -0.188 4.369 4.550 0.012 0.000 0.284 78 Y C 1.866 177.656 175.900 -0.184 0.000 1.143 78 Y CA 1.389 59.370 58.100 -0.198 0.000 1.135 78 Y CB -0.603 37.618 38.460 -0.397 0.000 0.980 78 Y HN 0.273 nan 8.280 nan 0.000 0.499 79 W N 0.890 122.198 121.300 0.013 0.000 2.388 79 W HA -0.127 4.536 4.660 0.006 0.000 0.294 79 W C 2.344 178.809 176.519 -0.089 0.000 1.212 79 W CA 0.854 58.151 57.345 -0.079 0.000 1.271 79 W CB -0.106 29.393 29.460 0.064 0.000 1.126 79 W HN -0.153 nan 8.180 nan 0.000 0.535 80 K N 0.298 120.799 120.400 0.168 0.000 2.057 80 K HA -0.108 4.215 4.320 0.004 0.000 0.207 80 K C 2.112 178.724 176.600 0.020 0.000 1.049 80 K CA 1.457 57.796 56.287 0.086 0.000 0.931 80 K CB -1.087 31.456 32.500 0.072 0.000 0.714 80 K HN 0.163 nan 8.250 nan 0.000 0.440 81 A N 1.133 123.934 122.820 -0.031 0.000 2.024 81 A HA -0.105 4.217 4.320 0.004 0.000 0.220 81 A C 2.017 179.546 177.584 -0.091 0.000 1.164 81 A CA 1.155 53.154 52.037 -0.065 0.000 0.643 81 A CB -0.468 18.480 19.000 -0.087 0.000 0.806 81 A HN 0.214 nan 8.150 nan 0.000 0.451 82 L N -1.516 119.633 121.223 -0.123 0.000 2.592 82 L HA 0.233 4.575 4.340 0.004 0.000 0.227 82 L C 1.555 178.429 176.870 0.008 0.000 1.127 82 L CA 0.466 55.253 54.840 -0.088 0.000 0.884 82 L CB -0.077 41.892 42.059 -0.150 0.000 1.065 82 L HN 0.555 nan 8.230 nan 0.000 0.457 83 G N 0.968 109.783 108.800 0.025 0.000 2.136 83 G HA2 -0.264 3.698 3.960 0.004 0.000 0.242 83 G HA3 -0.264 3.698 3.960 0.004 0.000 0.242 83 G C 0.057 174.995 174.900 0.063 0.000 0.989 83 G CA -0.133 44.990 45.100 0.039 0.000 0.682 83 G HN 0.288 nan 8.290 nan 0.000 0.522 84 I N 0.642 121.275 120.570 0.105 0.000 2.493 84 I HA 0.510 4.682 4.170 0.004 0.000 0.298 84 I C 0.422 176.592 176.117 0.089 0.000 0.998 84 I CA -0.792 60.570 61.300 0.104 0.000 1.137 84 I CB 2.116 40.218 38.000 0.169 0.000 1.310 84 I HN 0.071 nan 8.210 nan 0.000 0.445 85 S N 7.064 122.786 115.700 0.036 0.000 2.415 85 S HA 0.449 4.921 4.470 0.004 0.000 0.313 85 S C -2.113 172.443 174.600 -0.074 0.000 1.067 85 S CA -1.226 56.980 58.200 0.010 0.000 1.099 85 S CB 0.142 63.352 63.200 0.017 0.000 0.991 85 S HN 0.379 nan 8.310 nan 0.000 0.491 86 P HA 0.348 nan 4.420 nan 0.000 0.289 86 P C 0.393 177.490 177.300 -0.339 0.000 1.300 86 P CA -0.733 62.194 63.100 -0.288 0.000 0.828 86 P CB 0.703 32.331 31.700 -0.120 0.000 1.235 87 F N 0.045 119.562 119.950 -0.722 0.000 2.179 87 F HA 0.073 4.601 4.527 0.002 0.000 0.292 87 F C 1.014 176.544 175.800 -0.451 0.000 1.089 87 F CA 0.969 58.525 58.000 -0.740 0.000 1.295 87 F CB -0.683 37.695 39.000 -1.037 0.000 1.041 87 F HN 0.272 nan 8.300 nan 0.000 0.487 88 H N 0.360 119.384 119.070 -0.077 0.000 2.551 88 H HA 0.161 4.721 4.556 0.006 0.000 0.358 88 H C 1.235 176.473 175.328 -0.150 0.000 1.151 88 H CA -0.112 55.878 56.048 -0.096 0.000 1.374 88 H CB 0.704 30.573 29.762 0.178 0.000 1.473 88 H HN 0.041 nan 8.280 nan 0.000 0.574 89 E N 1.329 121.435 120.200 -0.157 0.000 2.107 89 E HA -0.055 4.298 4.350 0.004 0.000 0.191 89 E C 0.323 176.822 176.600 -0.169 0.000 0.982 89 E CA 1.124 57.374 56.400 -0.250 0.000 0.809 89 E CB 0.165 29.580 29.700 -0.476 0.000 0.756 89 E HN 0.760 nan 8.360 nan 0.000 0.459 90 H N -3.114 115.985 119.070 0.049 0.000 2.917 90 H HA 0.660 5.218 4.556 0.003 0.000 0.299 90 H C -1.350 173.882 175.328 -0.160 0.000 1.418 90 H CA -0.918 55.110 56.048 -0.033 0.000 1.138 90 H CB 0.986 30.726 29.762 -0.036 0.000 1.830 90 H HN -0.040 nan 8.280 nan 0.000 0.514 91 A N 1.149 123.886 122.820 -0.138 0.000 2.303 91 A HA 0.495 4.818 4.320 0.004 0.000 0.320 91 A C -0.599 176.897 177.584 -0.147 0.000 1.192 91 A CA -0.640 51.085 52.037 -0.520 0.000 0.821 91 A CB 1.051 19.416 19.000 -1.058 0.000 1.188 91 A HN 0.633 nan 8.150 nan 0.000 0.492 92 E N 0.800 120.991 120.200 -0.014 0.000 2.195 92 E HA 0.577 4.929 4.350 0.004 0.000 0.271 92 E C -1.309 175.329 176.600 0.064 0.000 0.923 92 E CA -0.727 55.678 56.400 0.008 0.000 0.790 92 E CB 2.480 32.184 29.700 0.007 0.000 1.155 92 E HN 0.355 nan 8.360 nan 0.000 0.402 93 V N 3.128 123.089 119.914 0.077 0.000 2.443 93 V HA 0.315 4.437 4.120 0.004 0.000 0.293 93 V C -0.733 175.509 176.094 0.246 0.000 1.021 93 V CA -0.806 61.592 62.300 0.164 0.000 0.848 93 V CB 1.594 33.509 31.823 0.154 0.000 0.998 93 V HN 0.403 nan 8.190 nan 0.000 0.424 94 V N 6.633 126.695 119.914 0.248 0.000 2.448 94 V HA 0.735 4.857 4.120 0.004 0.000 0.295 94 V C -0.572 175.727 176.094 0.341 0.000 1.025 94 V CA -0.516 61.912 62.300 0.213 0.000 0.859 94 V CB 1.256 33.176 31.823 0.161 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.431 95 F N 1.052 121.076 119.950 0.122 0.000 2.654 95 F HA 0.721 5.255 4.527 0.012 0.000 0.308 95 F C -0.359 175.502 175.800 0.103 0.000 1.108 95 F CA -0.891 57.165 58.000 0.094 0.000 0.957 95 F CB 1.148 40.182 39.000 0.056 0.000 1.309 95 F HN 0.247 nan 8.300 nan 0.000 0.446 96 T N 2.271 116.928 114.554 0.173 0.000 2.869 96 T HA 0.688 5.040 4.350 0.004 0.000 0.295 96 T C -0.139 174.656 174.700 0.158 0.000 0.987 96 T CA 0.114 62.263 62.100 0.080 0.000 1.109 96 T CB 1.017 69.933 68.868 0.080 0.000 0.932 96 T HN 0.936 nan 8.240 nan 0.000 0.518 97 A N 3.278 126.110 122.820 0.021 0.000 2.374 97 A HA 0.684 5.006 4.320 0.004 0.000 0.317 97 A C 0.519 178.063 177.584 -0.067 0.000 1.094 97 A CA -0.890 51.093 52.037 -0.090 0.000 0.765 97 A CB 0.564 19.210 19.000 -0.591 0.000 1.268 97 A HN 0.829 nan 8.150 nan 0.000 0.438 98 N N 0.703 119.449 118.700 0.076 0.000 2.741 98 N HA -0.179 4.563 4.740 0.004 0.000 0.251 98 N C 0.173 175.694 175.510 0.018 0.000 1.112 98 N CA 1.342 54.403 53.050 0.018 0.000 0.750 98 N CB -0.868 37.528 38.487 -0.153 0.000 1.119 98 N HN 0.914 nan 8.380 nan 0.000 0.561 99 D N -0.963 119.465 120.400 0.048 0.000 2.347 99 D HA 0.026 4.669 4.640 0.004 0.000 0.215 99 D C 0.414 176.732 176.300 0.029 0.000 0.976 99 D CA 0.474 54.492 54.000 0.029 0.000 0.884 99 D CB -0.146 40.674 40.800 0.032 0.000 0.915 99 D HN 0.150 nan 8.370 nan 0.000 0.526 100 S N -0.094 115.629 115.700 0.038 0.000 2.581 100 S HA 0.575 5.048 4.470 0.004 0.000 0.245 100 S C 0.585 175.199 174.600 0.023 0.000 1.115 100 S CA -0.198 58.019 58.200 0.028 0.000 1.093 100 S CB 0.659 63.877 63.200 0.029 0.000 0.853 100 S HN 0.718 nan 8.310 nan 0.000 0.479 101 G N 2.761 111.574 108.800 0.022 0.000 2.661 101 G HA2 -0.093 3.869 3.960 0.004 0.000 0.685 101 G HA3 -0.093 3.869 3.960 0.004 0.000 0.685 101 G C -3.480 171.436 174.900 0.027 0.000 1.298 101 G CA -1.359 43.753 45.100 0.020 0.000 0.855 101 G HN 0.131 nan 8.290 nan 0.000 0.560 102 P HA 0.403 nan 4.420 nan 0.000 0.271 102 P C -0.232 177.094 177.300 0.043 0.000 1.220 102 P CA 0.121 63.251 63.100 0.049 0.000 0.768 102 P CB 0.735 32.471 31.700 0.061 0.000 0.848 103 R N 2.552 123.095 120.500 0.070 0.000 2.912 103 R HA 0.515 4.858 4.340 0.004 0.000 0.262 103 R C 0.236 176.506 176.300 -0.049 0.000 1.057 103 R CA -0.996 55.053 56.100 -0.085 0.000 0.981 103 R CB 1.750 31.852 30.300 -0.330 0.000 1.201 103 R HN 0.465 nan 8.270 nan 0.000 0.484 104 R N 1.140 121.527 120.500 -0.188 0.000 2.346 104 R HA 0.415 4.757 4.340 0.004 0.000 0.311 104 R C -0.848 175.285 176.300 -0.279 0.000 0.983 104 R CA -0.465 55.590 56.100 -0.076 0.000 0.880 104 R CB 1.059 31.337 30.300 -0.036 0.000 1.100 104 R HN 0.458 nan 8.270 nan 0.000 0.453 105 Y N 0.331 120.661 120.300 0.049 0.000 2.350 105 Y HA 0.276 4.826 4.550 -0.000 0.000 0.338 105 Y C 0.196 176.051 175.900 -0.075 0.000 0.961 105 Y CA -0.615 57.472 58.100 -0.021 0.000 1.100 105 Y CB 2.511 40.978 38.460 0.013 0.000 1.179 105 Y HN 0.408 nan 8.280 nan 0.000 0.454 106 T N 5.213 119.776 114.554 0.016 0.000 2.779 106 T HA 0.514 4.866 4.350 0.004 0.000 0.280 106 T C -0.588 174.080 174.700 -0.052 0.000 0.987 106 T CA -0.531 61.549 62.100 -0.033 0.000 0.966 106 T CB 0.534 69.373 68.868 -0.048 0.000 0.933 106 T HN 0.245 nan 8.240 nan 0.000 0.442 107 I N 3.231 123.760 120.570 -0.069 0.000 2.355 107 I HA 0.583 4.755 4.170 0.004 0.000 0.288 107 I C 0.294 176.373 176.117 -0.064 0.000 0.999 107 I CA -1.061 60.192 61.300 -0.078 0.000 1.163 107 I CB 0.623 38.579 38.000 -0.073 0.000 1.316 107 I HN 0.671 nan 8.210 nan 0.000 0.454 108 A N 5.426 128.217 122.820 -0.048 0.000 2.337 108 A HA 0.959 5.281 4.320 0.004 0.000 0.329 108 A C -0.453 177.120 177.584 -0.018 0.000 1.146 108 A CA -0.488 51.526 52.037 -0.040 0.000 0.800 108 A CB 1.548 20.530 19.000 -0.029 0.000 1.220 108 A HN 0.824 nan 8.150 nan 0.000 0.472 109 A N 1.244 124.049 122.820 -0.025 0.000 2.449 109 A HA 0.685 5.007 4.320 0.004 0.000 0.302 109 A C -1.513 176.076 177.584 0.009 0.000 1.048 109 A CA -0.408 51.633 52.037 0.006 0.000 0.708 109 A CB 1.326 20.306 19.000 -0.032 0.000 1.274 109 A HN 1.621 nan 8.150 nan 0.000 0.410 110 L N 2.750 124.015 121.223 0.070 0.000 2.325 110 L HA 0.711 5.053 4.340 0.004 0.000 0.281 110 L C -1.339 175.632 176.870 0.168 0.000 1.004 110 L CA -0.282 54.610 54.840 0.085 0.000 0.823 110 L CB 1.039 43.147 42.059 0.082 0.000 1.236 110 L HN 0.630 nan 8.230 nan 0.000 0.415 111 L N 4.286 125.625 121.223 0.193 0.000 2.329 111 L HA 0.701 5.043 4.340 0.004 0.000 0.279 111 L C -0.102 177.100 176.870 0.553 0.000 1.014 111 L CA -0.377 54.687 54.840 0.374 0.000 0.814 111 L CB 1.854 44.094 42.059 0.301 0.000 1.257 111 L HN 0.642 nan 8.230 nan 0.000 0.424 112 S N 1.782 117.787 115.700 0.510 0.000 2.667 112 S HA 0.458 4.930 4.470 0.004 0.000 0.292 112 S C -2.080 172.501 174.600 -0.032 0.000 1.126 112 S CA -1.002 57.371 58.200 0.288 0.000 0.881 112 S CB 2.310 65.608 63.200 0.162 0.000 1.132 112 S HN 0.365 nan 8.310 nan 0.000 0.492 113 P HA -0.035 nan 4.420 nan 0.000 0.218 113 P C -0.022 177.145 177.300 -0.221 0.000 1.148 113 P CA 1.334 63.989 63.100 -0.742 0.000 0.822 113 P CB 0.053 31.379 31.700 -0.624 0.000 0.784 114 Y N -1.922 118.338 120.300 -0.067 0.000 2.660 114 Y HA 0.468 5.019 4.550 0.003 0.000 0.254 114 Y C 0.605 176.596 175.900 0.152 0.000 1.176 114 Y CA -0.123 57.973 58.100 -0.007 0.000 1.195 114 Y CB 0.614 38.969 38.460 -0.176 0.000 1.190 114 Y HN -0.184 nan 8.280 nan 0.000 0.535 115 S N 0.093 116.015 115.700 0.370 0.000 2.543 115 S HA 0.638 5.110 4.470 0.004 0.000 0.274 115 S C -1.811 172.951 174.600 0.269 0.000 1.149 115 S CA -0.529 57.821 58.200 0.249 0.000 0.866 115 S CB 0.736 64.007 63.200 0.117 0.000 1.111 115 S HN 0.200 nan 8.310 nan 0.000 0.457 116 Y N -0.268 120.062 120.300 0.050 0.000 2.597 116 Y HA 0.863 5.412 4.550 -0.000 0.000 0.340 116 Y C -0.807 175.102 175.900 0.015 0.000 1.097 116 Y CA -0.953 57.169 58.100 0.037 0.000 1.037 116 Y CB 1.162 39.623 38.460 0.002 0.000 1.305 116 Y HN 0.440 nan 8.280 nan 0.000 0.463 117 S N 1.072 116.887 115.700 0.192 0.000 2.500 117 S HA 0.713 5.186 4.470 0.004 0.000 0.301 117 S C -1.004 173.699 174.600 0.172 0.000 1.092 117 S CA -0.730 57.535 58.200 0.109 0.000 1.030 117 S CB 1.877 65.111 63.200 0.057 0.000 1.031 117 S HN 0.837 nan 8.310 nan 0.000 0.483 118 T N 1.185 115.822 114.554 0.138 0.000 2.900 118 T HA 0.743 5.096 4.350 0.004 0.000 0.295 118 T C -0.994 173.737 174.700 0.051 0.000 1.044 118 T CA -0.269 61.893 62.100 0.103 0.000 0.995 118 T CB 1.863 70.811 68.868 0.134 0.000 1.072 118 T HN 0.552 nan 8.240 nan 0.000 0.473 119 T N 1.369 115.935 114.554 0.020 0.000 2.883 119 T HA 0.775 5.127 4.350 0.004 0.000 0.301 119 T C -1.543 173.140 174.700 -0.030 0.000 1.158 119 T CA -0.320 61.779 62.100 -0.001 0.000 1.007 119 T CB 1.346 70.214 68.868 -0.001 0.000 1.186 119 T HN 0.938 nan 8.240 nan 0.000 0.499 120 A N 2.112 124.906 122.820 -0.043 0.000 2.342 120 A HA 0.789 5.111 4.320 0.004 0.000 0.323 120 A C -1.068 176.485 177.584 -0.050 0.000 1.125 120 A CA -0.536 51.459 52.037 -0.069 0.000 0.785 120 A CB 1.363 20.298 19.000 -0.109 0.000 1.221 120 A HN 0.695 nan 8.150 nan 0.000 0.463 121 V N 2.868 122.749 119.914 -0.055 0.000 2.378 121 V HA 0.445 4.567 4.120 0.004 0.000 0.288 121 V C -0.505 175.527 176.094 -0.103 0.000 1.016 121 V CA -0.476 61.787 62.300 -0.062 0.000 0.840 121 V CB 1.283 33.076 31.823 -0.050 0.000 0.994 121 V HN 0.629 nan 8.190 nan 0.000 0.431 122 V N 4.476 124.309 119.914 -0.136 0.000 2.409 122 V HA 0.696 4.818 4.120 0.004 0.000 0.291 122 V C 0.279 176.249 176.094 -0.206 0.000 1.020 122 V CA -0.325 61.813 62.300 -0.269 0.000 0.848 122 V CB 1.887 33.549 31.823 -0.268 0.000 0.990 122 V HN 1.004 nan 8.190 nan 0.000 0.430 123 T N 0.638 115.055 114.554 -0.228 0.000 2.907 123 T HA 0.530 4.883 4.350 0.004 0.000 0.292 123 T C -0.650 173.969 174.700 -0.136 0.000 1.043 123 T CA -0.834 61.183 62.100 -0.138 0.000 1.003 123 T CB 2.103 70.917 68.868 -0.090 0.000 1.084 123 T HN 0.441 nan 8.240 nan 0.000 0.483 124 N N 2.948 121.598 118.700 -0.083 0.000 2.444 124 N HA 0.465 5.208 4.740 0.004 0.000 0.262 124 N C -2.066 173.423 175.510 -0.035 0.000 0.974 124 N CA -1.507 51.508 53.050 -0.059 0.000 0.933 124 N CB 0.741 39.203 38.487 -0.043 0.000 1.137 124 N HN 0.641 nan 8.380 nan 0.000 0.498 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726