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 3imv_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 0.000 177.372 177.300 0.120 0.000 1.155 11 P CA 0.000 63.195 63.100 0.158 0.000 0.800 11 P CB 0.000 31.885 31.700 0.308 0.000 0.726 12 L N 1.819 122.997 121.223 -0.075 0.000 2.441 12 L HA 0.676 5.020 4.340 0.006 0.000 0.270 12 L C -1.202 175.623 176.870 -0.075 0.000 0.973 12 L CA -0.446 54.314 54.840 -0.134 0.000 0.842 12 L CB 1.594 43.361 42.059 -0.487 0.000 1.239 12 L HN -0.039 nan 8.230 nan 0.000 0.406 13 M N 4.769 124.349 119.600 -0.035 0.000 2.572 13 M HA 0.740 5.223 4.480 0.006 0.000 0.299 13 M C -1.224 175.010 176.300 -0.110 0.000 1.205 13 M CA -0.928 54.315 55.300 -0.095 0.000 0.876 13 M CB 2.523 35.087 32.600 -0.059 0.000 1.728 13 M HN 0.180 nan 8.290 nan 0.000 0.458 14 V N 1.752 121.562 119.914 -0.174 0.000 2.588 14 V HA 0.569 4.692 4.120 0.006 0.000 0.304 14 V C -0.757 175.234 176.094 -0.171 0.000 1.042 14 V CA -0.823 61.393 62.300 -0.139 0.000 0.877 14 V CB 2.157 33.908 31.823 -0.120 0.000 0.996 14 V HN 0.755 nan 8.190 nan 0.000 0.425 15 K N 3.274 123.597 120.400 -0.128 0.000 2.426 15 K HA 0.816 5.140 4.320 0.006 0.000 0.254 15 K C -1.579 174.957 176.600 -0.107 0.000 0.936 15 K CA -0.612 55.605 56.287 -0.117 0.000 0.801 15 K CB 2.582 35.032 32.500 -0.083 0.000 1.139 15 K HN 0.450 nan 8.250 nan 0.000 0.424 16 V N 4.325 124.163 119.914 -0.127 0.000 2.638 16 V HA 0.497 4.621 4.120 0.006 0.000 0.306 16 V C -0.634 175.373 176.094 -0.145 0.000 1.052 16 V CA -0.926 61.281 62.300 -0.154 0.000 0.885 16 V CB 1.591 33.273 31.823 -0.236 0.000 0.999 16 V HN 0.618 nan 8.190 nan 0.000 0.424 17 L N 2.844 124.002 121.223 -0.109 0.000 2.341 17 L HA 0.672 5.016 4.340 0.006 0.000 0.267 17 L C -0.829 176.008 176.870 -0.055 0.000 1.009 17 L CA -0.592 54.208 54.840 -0.066 0.000 0.819 17 L CB 2.303 44.353 42.059 -0.014 0.000 1.323 17 L HN 0.588 nan 8.230 nan 0.000 0.425 18 D N 0.981 121.380 120.400 -0.001 0.000 2.392 18 D HA 0.362 5.006 4.640 0.006 0.000 0.228 18 D C 0.318 176.720 176.300 0.169 0.000 1.074 18 D CA -0.354 53.706 54.000 0.100 0.000 0.838 18 D CB 2.241 43.111 40.800 0.118 0.000 1.067 18 D HN 0.604 nan 8.370 nan 0.000 0.511 19 A N 3.300 126.259 122.820 0.231 0.000 2.206 19 A HA 0.048 4.371 4.320 0.006 0.000 0.211 19 A C 1.820 179.518 177.584 0.190 0.000 1.158 19 A CA 0.411 52.559 52.037 0.185 0.000 0.761 19 A CB 0.173 19.278 19.000 0.175 0.000 0.801 19 A HN 0.477 nan 8.150 nan 0.000 0.473 20 V N -0.233 119.845 119.914 0.273 0.000 2.500 20 V HA -0.088 4.036 4.120 0.006 0.000 0.243 20 V C 2.372 178.572 176.094 0.176 0.000 1.039 20 V CA 1.616 64.053 62.300 0.229 0.000 1.053 20 V CB -0.515 31.498 31.823 0.317 0.000 0.695 20 V HN 0.530 nan 8.190 nan 0.000 0.463 21 R N 0.200 120.813 120.500 0.189 0.000 2.265 21 R HA 0.272 4.615 4.340 0.006 0.000 0.194 21 R C 1.397 177.754 176.300 0.096 0.000 0.931 21 R CA 0.710 56.890 56.100 0.132 0.000 1.032 21 R CB 0.189 30.570 30.300 0.135 0.000 0.980 21 R HN 0.520 nan 8.270 nan 0.000 0.497 22 G N 2.448 111.306 108.800 0.098 0.000 2.324 22 G HA2 -0.269 3.694 3.960 0.006 0.000 0.292 22 G HA3 -0.269 3.694 3.960 0.006 0.000 0.292 22 G C -0.154 174.780 174.900 0.055 0.000 1.079 22 G CA 0.530 45.671 45.100 0.070 0.000 1.026 22 G HN 0.475 nan 8.290 nan 0.000 0.506 23 S N -1.256 114.479 115.700 0.057 0.000 2.596 23 S HA 0.884 5.358 4.470 0.006 0.000 0.270 23 S C -2.872 171.742 174.600 0.023 0.000 1.155 23 S CA -1.148 57.077 58.200 0.042 0.000 0.827 23 S CB 3.162 66.394 63.200 0.053 0.000 1.130 23 S HN 0.286 nan 8.310 nan 0.000 0.467 24 P HA 0.267 nan 4.420 nan 0.000 0.267 24 P C -0.719 176.562 177.300 -0.032 0.000 1.200 24 P CA 0.006 63.092 63.100 -0.022 0.000 0.772 24 P CB 0.163 31.852 31.700 -0.018 0.000 0.855 25 A N 4.374 127.120 122.820 -0.123 0.000 2.316 25 A HA 0.432 4.756 4.320 0.006 0.000 0.311 25 A C 0.441 177.938 177.584 -0.145 0.000 1.339 25 A CA -0.675 51.215 52.037 -0.244 0.000 0.960 25 A CB -0.695 17.882 19.000 -0.706 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.927 122.521 120.570 0.039 0.000 2.472 26 I HA 0.165 4.338 4.170 0.006 0.000 0.290 26 I C 0.836 176.995 176.117 0.070 0.000 1.016 26 I CA -0.391 60.930 61.300 0.035 0.000 1.348 26 I CB 0.803 38.830 38.000 0.044 0.000 1.417 26 I HN 0.795 nan 8.210 nan 0.000 0.521 27 N N 3.049 121.758 118.700 0.015 0.000 2.735 27 N HA -0.152 4.592 4.740 0.006 0.000 0.248 27 N C -0.973 174.558 175.510 0.035 0.000 1.083 27 N CA 0.315 53.376 53.050 0.018 0.000 0.703 27 N CB -0.823 37.680 38.487 0.027 0.000 1.005 27 N HN 0.330 nan 8.380 nan 0.000 0.550 28 V N 0.517 120.417 119.914 -0.023 0.000 2.432 28 V HA 0.617 4.741 4.120 0.006 0.000 0.271 28 V C 1.128 177.188 176.094 -0.056 0.000 1.046 28 V CA -0.374 61.891 62.300 -0.059 0.000 0.945 28 V CB 1.057 32.746 31.823 -0.224 0.000 0.992 28 V HN 0.439 nan 8.190 nan 0.000 0.471 29 A N 5.506 128.318 122.820 -0.014 0.000 2.401 29 A HA 0.636 4.960 4.320 0.006 0.000 0.259 29 A C -0.350 177.222 177.584 -0.019 0.000 1.103 29 A CA -0.197 51.827 52.037 -0.021 0.000 0.789 29 A CB 0.492 19.530 19.000 0.064 0.000 1.035 29 A HN 0.720 nan 8.150 nan 0.000 0.491 30 V N 4.344 124.195 119.914 -0.105 0.000 2.577 30 V HA 0.377 4.501 4.120 0.006 0.000 0.303 30 V C -0.607 175.364 176.094 -0.204 0.000 1.042 30 V CA -0.576 61.676 62.300 -0.079 0.000 0.872 30 V CB 1.670 33.431 31.823 -0.103 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.892 121.910 119.070 -0.087 0.000 2.529 31 H HA 0.624 5.184 4.556 0.007 0.000 0.348 31 H C -1.132 174.056 175.328 -0.233 0.000 1.079 31 H CA -0.523 55.408 56.048 -0.194 0.000 1.198 31 H CB 2.561 32.225 29.762 -0.164 0.000 1.521 31 H HN 0.410 nan 8.280 nan 0.000 0.514 32 V N 4.830 124.603 119.914 -0.235 0.000 2.459 32 V HA 0.325 4.449 4.120 0.006 0.000 0.295 32 V C -0.509 175.424 176.094 -0.267 0.000 1.029 32 V CA -0.594 61.664 62.300 -0.071 0.000 0.874 32 V CB 0.914 32.820 31.823 0.138 0.000 0.985 32 V HN 0.467 nan 8.190 nan 0.000 0.438 33 F N 2.743 122.782 119.950 0.149 0.000 2.579 33 F HA 0.753 5.284 4.527 0.006 0.000 0.324 33 F C 0.175 176.089 175.800 0.189 0.000 1.058 33 F CA -0.898 57.223 58.000 0.200 0.000 0.944 33 F CB 1.836 40.908 39.000 0.120 0.000 1.245 33 F HN 0.316 nan 8.300 nan 0.000 0.477 34 R N 1.678 122.382 120.500 0.342 0.000 2.561 34 R HA 0.343 4.686 4.340 0.006 0.000 0.297 34 R C -1.021 175.267 176.300 -0.021 0.000 0.969 34 R CA -0.817 55.212 56.100 -0.118 0.000 0.879 34 R CB 1.490 31.508 30.300 -0.470 0.000 1.178 34 R HN 0.659 nan 8.270 nan 0.000 0.445 35 K N 2.556 122.779 120.400 -0.295 0.000 2.416 35 K HA 0.161 4.484 4.320 0.006 0.000 0.283 35 K C -0.308 176.082 176.600 -0.350 0.000 1.037 35 K CA 0.131 56.064 56.287 -0.590 0.000 0.995 35 K CB 1.141 33.144 32.500 -0.829 0.000 0.938 35 K HN 0.650 nan 8.250 nan 0.000 0.475 36 A N 2.736 125.389 122.820 -0.279 0.000 2.239 36 A HA 0.464 4.787 4.320 0.006 0.000 0.303 36 A C 1.159 178.639 177.584 -0.173 0.000 1.114 36 A CA 0.308 52.245 52.037 -0.167 0.000 0.871 36 A CB 0.598 19.540 19.000 -0.096 0.000 1.201 36 A HN 0.826 nan 8.150 nan 0.000 0.506 37 A N -0.145 122.606 122.820 -0.115 0.000 1.978 37 A HA -0.145 4.179 4.320 0.006 0.000 0.220 37 A C 1.212 178.734 177.584 -0.104 0.000 1.170 37 A CA 2.228 54.206 52.037 -0.098 0.000 0.636 37 A CB -0.644 18.317 19.000 -0.065 0.000 0.810 37 A HN 0.855 nan 8.150 nan 0.000 0.448 38 D N -2.898 117.438 120.400 -0.106 0.000 2.342 38 D HA 0.199 4.843 4.640 0.006 0.000 0.221 38 D C -0.024 176.198 176.300 -0.130 0.000 1.101 38 D CA 0.486 54.429 54.000 -0.096 0.000 0.837 38 D CB -0.143 40.617 40.800 -0.067 0.000 0.938 38 D HN 0.273 nan 8.370 nan 0.000 0.508 39 D N -0.808 119.478 120.400 -0.190 0.000 3.006 39 D HA -0.160 4.484 4.640 0.006 0.000 0.205 39 D C -0.215 175.873 176.300 -0.353 0.000 1.075 39 D CA 1.548 55.384 54.000 -0.274 0.000 1.000 39 D CB -1.484 39.195 40.800 -0.201 0.000 1.097 39 D HN 0.555 nan 8.370 nan 0.000 0.426 40 T N -3.336 111.057 114.554 -0.268 0.000 2.847 40 T HA 0.488 4.842 4.350 0.006 0.000 0.279 40 T C 0.161 174.679 174.700 -0.303 0.000 0.984 40 T CA -0.572 61.390 62.100 -0.231 0.000 0.988 40 T CB 0.867 69.692 68.868 -0.073 0.000 1.040 40 T HN 0.214 nan 8.240 nan 0.000 0.528 41 W N 1.330 122.602 121.300 -0.047 0.000 2.317 41 W HA 0.394 5.059 4.660 0.008 0.000 0.327 41 W C 0.308 176.896 176.519 0.116 0.000 1.036 41 W CA -0.733 56.599 57.345 -0.021 0.000 1.419 41 W CB 0.426 29.779 29.460 -0.179 0.000 1.253 41 W HN 0.672 nan 8.180 nan 0.000 0.392 42 E N 4.600 125.018 120.200 0.363 0.000 2.283 42 E HA 0.182 4.536 4.350 0.006 0.000 0.278 42 E C -2.086 174.771 176.600 0.427 0.000 1.027 42 E CA -1.983 54.606 56.400 0.315 0.000 0.843 42 E CB 0.711 30.516 29.700 0.176 0.000 1.062 42 E HN -0.034 nan 8.360 nan 0.000 0.401 43 P HA -0.068 nan 4.420 nan 0.000 0.267 43 P C -0.778 176.587 177.300 0.109 0.000 1.205 43 P CA 0.409 63.569 63.100 0.099 0.000 0.765 43 P CB 0.339 32.076 31.700 0.061 0.000 0.828 44 F N 3.078 122.961 119.950 -0.112 0.000 2.577 44 F HA 0.589 5.118 4.527 0.003 0.000 0.276 44 F C 0.156 175.923 175.800 -0.055 0.000 1.032 44 F CA 0.565 58.559 58.000 -0.011 0.000 1.297 44 F CB 0.469 39.538 39.000 0.117 0.000 1.061 44 F HN 0.416 nan 8.300 nan 0.000 0.680 45 A N -0.323 122.427 122.820 -0.117 0.000 2.567 45 A HA 0.629 4.953 4.320 0.006 0.000 0.291 45 A C -1.183 176.281 177.584 -0.200 0.000 1.048 45 A CA 0.023 51.935 52.037 -0.208 0.000 0.661 45 A CB 0.479 19.352 19.000 -0.212 0.000 1.288 45 A HN 0.561 nan 8.150 nan 0.000 0.424 46 S N -0.769 114.793 115.700 -0.230 0.000 2.588 46 S HA 0.972 5.446 4.470 0.006 0.000 0.269 46 S C -0.214 174.234 174.600 -0.253 0.000 1.157 46 S CA 0.082 58.091 58.200 -0.318 0.000 0.824 46 S CB 1.198 64.081 63.200 -0.529 0.000 1.126 46 S HN 2.696 nan 8.310 nan 0.000 0.464 47 G N 0.370 109.010 108.800 -0.266 0.000 2.428 47 G HA2 0.658 4.622 3.960 0.006 0.000 0.304 47 G HA3 0.658 4.622 3.960 0.006 0.000 0.304 47 G C -2.210 172.591 174.900 -0.166 0.000 1.303 47 G CA -0.668 44.322 45.100 -0.183 0.000 0.825 47 G HN 1.080 nan 8.290 nan 0.000 0.484 48 K N -1.163 119.168 120.400 -0.116 0.000 2.477 48 K HA 0.729 5.053 4.320 0.006 0.000 0.255 48 K C -0.152 176.396 176.600 -0.086 0.000 0.952 48 K CA -0.618 55.612 56.287 -0.094 0.000 0.826 48 K CB 1.905 34.366 32.500 -0.065 0.000 1.331 48 K HN 0.783 nan 8.250 nan 0.000 0.437 49 T N -0.439 114.061 114.554 -0.091 0.000 2.926 49 T HA 0.130 4.484 4.350 0.006 0.000 0.307 49 T C 0.715 175.380 174.700 -0.058 0.000 1.059 49 T CA -0.363 61.681 62.100 -0.094 0.000 1.122 49 T CB 0.780 69.576 68.868 -0.119 0.000 0.972 49 T HN 0.734 nan 8.240 nan 0.000 0.545 50 S N 1.807 117.479 115.700 -0.047 0.000 2.625 50 S HA 0.195 4.669 4.470 0.006 0.000 0.262 50 S C 1.133 175.724 174.600 -0.014 0.000 1.223 50 S CA -0.789 57.400 58.200 -0.019 0.000 0.993 50 S CB 0.304 63.507 63.200 0.005 0.000 1.051 50 S HN 0.740 nan 8.310 nan 0.000 0.562 51 E N 0.704 120.903 120.200 -0.002 0.000 2.338 51 E HA -0.064 4.290 4.350 0.006 0.000 0.197 51 E C 1.845 178.446 176.600 0.001 0.000 1.007 51 E CA 1.201 57.602 56.400 0.002 0.000 0.849 51 E CB -0.404 29.299 29.700 0.005 0.000 0.774 51 E HN 0.757 nan 8.360 nan 0.000 0.506 52 S N -1.034 114.667 115.700 0.002 0.000 2.605 52 S HA 0.262 4.735 4.470 0.006 0.000 0.217 52 S C 1.468 176.057 174.600 -0.019 0.000 0.958 52 S CA 0.405 58.606 58.200 0.002 0.000 0.919 52 S CB 0.350 63.563 63.200 0.022 0.000 0.780 52 S HN 0.236 nan 8.310 nan 0.000 0.507 53 G N 0.694 109.470 108.800 -0.040 0.000 2.153 53 G HA2 -0.235 3.729 3.960 0.006 0.000 0.252 53 G HA3 -0.235 3.729 3.960 0.006 0.000 0.252 53 G C -0.307 174.529 174.900 -0.106 0.000 0.994 53 G CA 0.295 45.347 45.100 -0.080 0.000 0.698 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 E N -0.982 119.155 120.200 -0.104 0.000 2.227 54 E HA 0.685 5.039 4.350 0.006 0.000 0.268 54 E C -0.928 175.520 176.600 -0.254 0.000 0.907 54 E CA -1.078 55.200 56.400 -0.204 0.000 0.786 54 E CB 2.309 31.917 29.700 -0.154 0.000 1.191 54 E HN 0.230 nan 8.360 nan 0.000 0.411 55 L N 3.246 124.233 121.223 -0.393 0.000 2.404 55 L HA 0.346 4.690 4.340 0.006 0.000 0.272 55 L C -1.300 175.312 176.870 -0.431 0.000 0.980 55 L CA -0.246 54.410 54.840 -0.307 0.000 0.836 55 L CB 0.879 42.822 42.059 -0.194 0.000 1.238 55 L HN 0.575 nan 8.230 nan 0.000 0.408 56 H N 3.007 122.043 119.070 -0.057 0.000 2.771 56 H HA 0.602 5.149 4.556 -0.014 0.000 0.344 56 H C 0.651 175.941 175.328 -0.064 0.000 1.260 56 H CA -0.358 55.656 56.048 -0.056 0.000 1.276 56 H CB 1.759 31.495 29.762 -0.043 0.000 1.881 56 H HN 0.756 nan 8.280 nan 0.000 0.615 57 G N 0.344 109.193 108.800 0.082 0.000 2.153 57 G HA2 -0.273 3.691 3.960 0.006 0.000 0.252 57 G HA3 -0.273 3.691 3.960 0.006 0.000 0.252 57 G C 1.000 175.873 174.900 -0.046 0.000 0.994 57 G CA 0.689 45.794 45.100 0.008 0.000 0.698 57 G HN 0.488 nan 8.290 nan 0.000 0.521 58 L N -1.069 120.113 121.223 -0.067 0.000 2.093 58 L HA 0.211 4.555 4.340 0.006 0.000 0.208 58 L C 1.711 178.502 176.870 -0.133 0.000 1.085 58 L CA 1.923 56.700 54.840 -0.105 0.000 0.755 58 L CB -0.029 41.968 42.059 -0.103 0.000 0.904 58 L HN 0.453 nan 8.230 nan 0.000 0.435 59 T N -2.272 112.217 114.554 -0.108 0.000 2.731 59 T HA 0.417 4.771 4.350 0.006 0.000 0.300 59 T C -0.875 173.813 174.700 -0.020 0.000 1.283 59 T CA -0.259 61.789 62.100 -0.087 0.000 1.005 59 T CB 1.650 70.521 68.868 0.005 0.000 1.420 59 T HN 0.159 nan 8.240 nan 0.000 0.503 60 T N -0.764 113.819 114.554 0.049 0.000 2.942 60 T HA 0.550 4.904 4.350 0.006 0.000 0.289 60 T C 0.971 175.776 174.700 0.175 0.000 1.044 60 T CA -0.640 61.509 62.100 0.081 0.000 1.023 60 T CB 1.589 70.491 68.868 0.057 0.000 1.123 60 T HN 0.648 nan 8.240 nan 0.000 0.512 61 E N 0.457 120.750 120.200 0.156 0.000 2.070 61 E HA -0.215 4.139 4.350 0.006 0.000 0.197 61 E C 1.929 178.643 176.600 0.190 0.000 1.004 61 E CA 1.732 58.245 56.400 0.188 0.000 0.805 61 E CB -0.037 29.737 29.700 0.123 0.000 0.744 61 E HN 0.763 nan 8.360 nan 0.000 0.451 62 E N 0.372 120.657 120.200 0.142 0.000 2.077 62 E HA -0.195 4.159 4.350 0.006 0.000 0.193 62 E C 1.901 178.602 176.600 0.169 0.000 0.989 62 E CA 1.011 57.485 56.400 0.124 0.000 0.800 62 E CB 0.041 29.792 29.700 0.085 0.000 0.746 62 E HN 0.296 nan 8.360 nan 0.000 0.452 63 E N -0.356 119.970 120.200 0.209 0.000 2.371 63 E HA -0.062 4.291 4.350 0.006 0.000 0.194 63 E C 0.239 177.155 176.600 0.526 0.000 1.012 63 E CA -0.156 56.411 56.400 0.278 0.000 0.860 63 E CB 0.153 29.949 29.700 0.160 0.000 0.811 63 E HN 0.056 nan 8.360 nan 0.000 0.502 64 F N 2.959 123.088 119.950 0.298 0.000 2.640 64 F HA 0.086 4.617 4.527 0.007 0.000 0.354 64 F C 0.310 176.200 175.800 0.149 0.000 1.213 64 F CA -1.368 56.779 58.000 0.245 0.000 1.314 64 F CB -0.659 38.425 39.000 0.140 0.000 1.679 64 F HN -0.314 nan 8.300 nan 0.000 0.622 65 V N 0.204 120.238 119.914 0.199 0.000 3.489 65 V HA 0.302 4.426 4.120 0.006 0.000 0.297 65 V C 0.792 176.857 176.094 -0.048 0.000 1.071 65 V CA -1.054 61.279 62.300 0.055 0.000 1.074 65 V CB 0.540 32.424 31.823 0.101 0.000 1.188 65 V HN 0.397 nan 8.190 nan 0.000 0.458 66 E N 0.639 120.811 120.200 -0.048 0.000 2.437 66 E HA 0.447 4.801 4.350 0.006 0.000 0.263 66 E C 0.066 176.646 176.600 -0.033 0.000 1.030 66 E CA 1.228 57.597 56.400 -0.052 0.000 0.934 66 E CB 0.629 30.306 29.700 -0.037 0.000 0.943 66 E HN 1.294 nan 8.360 nan 0.000 0.444 67 G N 2.599 111.378 108.800 -0.035 0.000 2.315 67 G HA2 0.222 4.185 3.960 0.006 0.000 0.294 67 G HA3 0.222 4.185 3.960 0.006 0.000 0.294 67 G C -1.225 173.547 174.900 -0.213 0.000 1.300 67 G CA -0.778 44.200 45.100 -0.203 0.000 0.843 67 G HN 0.467 nan 8.290 nan 0.000 0.527 68 I N 0.980 121.351 120.570 -0.333 0.000 2.321 68 I HA 0.429 4.602 4.170 0.006 0.000 0.291 68 I C -0.889 175.042 176.117 -0.310 0.000 0.998 68 I CA -0.549 60.620 61.300 -0.218 0.000 1.227 68 I CB 1.035 38.958 38.000 -0.130 0.000 1.368 68 I HN 0.359 nan 8.210 nan 0.000 0.466 69 Y N 5.115 125.221 120.300 -0.323 0.000 2.468 69 Y HA 0.475 5.031 4.550 0.011 0.000 0.342 69 Y C 0.038 175.749 175.900 -0.314 0.000 1.021 69 Y CA -0.834 57.058 58.100 -0.347 0.000 1.079 69 Y CB 1.854 39.890 38.460 -0.708 0.000 1.226 69 Y HN 0.387 nan 8.280 nan 0.000 0.460 70 K N 2.035 122.422 120.400 -0.022 0.000 2.413 70 K HA 0.658 4.982 4.320 0.006 0.000 0.257 70 K C -2.018 174.617 176.600 0.058 0.000 0.946 70 K CA -0.556 55.638 56.287 -0.155 0.000 0.823 70 K CB 1.141 33.190 32.500 -0.752 0.000 1.109 70 K HN 0.526 nan 8.250 nan 0.000 0.427 71 V N 4.696 124.673 119.914 0.105 0.000 2.311 71 V HA 0.196 4.320 4.120 0.006 0.000 0.275 71 V C -0.280 175.840 176.094 0.044 0.000 1.022 71 V CA -0.613 61.758 62.300 0.119 0.000 0.830 71 V CB 0.998 32.927 31.823 0.176 0.000 1.012 71 V HN 0.793 nan 8.190 nan 0.000 0.452 72 E N 6.018 126.245 120.200 0.045 0.000 2.109 72 E HA 0.470 4.823 4.350 0.006 0.000 0.278 72 E C -1.088 175.506 176.600 -0.010 0.000 0.954 72 E CA -0.579 55.793 56.400 -0.046 0.000 0.779 72 E CB 1.083 30.728 29.700 -0.091 0.000 1.093 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 4.152 124.692 120.570 -0.049 0.000 2.339 73 I HA 0.137 4.311 4.170 0.006 0.000 0.290 73 I C -0.376 175.737 176.117 -0.007 0.000 0.994 73 I CA -0.777 60.492 61.300 -0.052 0.000 1.191 73 I CB 1.357 39.283 38.000 -0.122 0.000 1.343 73 I HN 0.409 nan 8.210 nan 0.000 0.458 74 D N 5.202 125.621 120.400 0.032 0.000 2.608 74 D HA 0.023 4.667 4.640 0.006 0.000 0.224 74 D C 1.669 178.014 176.300 0.074 0.000 1.123 74 D CA 0.088 54.142 54.000 0.091 0.000 1.030 74 D CB 0.557 41.427 40.800 0.117 0.000 1.093 74 D HN 0.634 nan 8.370 nan 0.000 0.497 75 T N -1.880 112.715 114.554 0.068 0.000 2.867 75 T HA -0.199 4.154 4.350 0.006 0.000 0.268 75 T C 1.738 176.589 174.700 0.252 0.000 1.057 75 T CA 0.749 62.905 62.100 0.093 0.000 1.136 75 T CB 0.228 69.177 68.868 0.136 0.000 0.874 75 T HN 0.200 nan 8.240 nan 0.000 0.466 76 K N 0.952 121.489 120.400 0.228 0.000 2.057 76 K HA -0.037 4.287 4.320 0.006 0.000 0.206 76 K C 2.579 179.291 176.600 0.186 0.000 1.050 76 K CA 1.336 57.760 56.287 0.229 0.000 0.935 76 K CB -0.308 32.260 32.500 0.114 0.000 0.715 76 K HN 0.324 nan 8.250 nan 0.000 0.439 77 S N 0.137 115.918 115.700 0.134 0.000 2.382 77 S HA -0.177 4.297 4.470 0.006 0.000 0.228 77 S C 1.560 176.210 174.600 0.083 0.000 1.027 77 S CA 1.277 59.535 58.200 0.096 0.000 0.991 77 S CB -0.458 62.793 63.200 0.085 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 0.817 121.081 120.300 -0.060 0.000 2.114 78 Y HA -0.189 4.370 4.550 0.014 0.000 0.284 78 Y C 1.897 177.702 175.900 -0.159 0.000 1.143 78 Y CA 1.354 59.342 58.100 -0.187 0.000 1.135 78 Y CB -0.659 37.564 38.460 -0.396 0.000 0.980 78 Y HN 0.281 nan 8.280 nan 0.000 0.499 79 W N 0.759 122.070 121.300 0.019 0.000 2.358 79 W HA -0.127 4.538 4.660 0.009 0.000 0.303 79 W C 2.446 178.915 176.519 -0.084 0.000 1.208 79 W CA 1.349 58.659 57.345 -0.059 0.000 1.274 79 W CB -0.212 29.295 29.460 0.078 0.000 1.138 79 W HN -0.094 nan 8.180 nan 0.000 0.515 80 K N 0.039 120.544 120.400 0.176 0.000 2.148 80 K HA -0.081 4.243 4.320 0.006 0.000 0.204 80 K C 2.176 178.790 176.600 0.023 0.000 1.050 80 K CA 1.235 57.576 56.287 0.089 0.000 0.942 80 K CB -0.463 32.082 32.500 0.075 0.000 0.724 80 K HN 0.090 nan 8.250 nan 0.000 0.446 81 A N 0.825 123.629 122.820 -0.027 0.000 2.121 81 A HA -0.069 4.255 4.320 0.006 0.000 0.218 81 A C 1.744 179.276 177.584 -0.087 0.000 1.154 81 A CA 1.067 53.068 52.037 -0.059 0.000 0.679 81 A CB -0.301 18.654 19.000 -0.075 0.000 0.795 81 A HN 0.182 nan 8.150 nan 0.000 0.458 82 L N -1.321 119.836 121.223 -0.111 0.000 2.607 82 L HA 0.252 4.595 4.340 0.006 0.000 0.228 82 L C 1.475 178.350 176.870 0.008 0.000 1.123 82 L CA 0.475 55.264 54.840 -0.084 0.000 0.890 82 L CB 0.072 42.046 42.059 -0.141 0.000 1.103 82 L HN 0.508 nan 8.230 nan 0.000 0.468 83 G N 1.056 109.869 108.800 0.021 0.000 2.176 83 G HA2 -0.265 3.699 3.960 0.006 0.000 0.252 83 G HA3 -0.265 3.699 3.960 0.006 0.000 0.252 83 G C 0.089 175.026 174.900 0.061 0.000 1.024 83 G CA -0.004 45.118 45.100 0.036 0.000 0.755 83 G HN 0.293 nan 8.290 nan 0.000 0.507 84 I N 0.273 120.904 120.570 0.102 0.000 2.530 84 I HA 0.447 4.621 4.170 0.006 0.000 0.297 84 I C 0.351 176.526 176.117 0.097 0.000 1.011 84 I CA -0.760 60.605 61.300 0.109 0.000 1.107 84 I CB 2.093 40.201 38.000 0.180 0.000 1.285 84 I HN 0.127 nan 8.210 nan 0.000 0.436 85 S N 7.695 123.423 115.700 0.046 0.000 2.415 85 S HA 0.443 4.917 4.470 0.006 0.000 0.313 85 S C -2.064 172.503 174.600 -0.055 0.000 1.067 85 S CA -1.124 57.088 58.200 0.020 0.000 1.099 85 S CB 0.066 63.281 63.200 0.025 0.000 0.991 85 S HN 0.408 nan 8.310 nan 0.000 0.491 86 P HA 0.333 nan 4.420 nan 0.000 0.286 86 P C 0.436 177.530 177.300 -0.344 0.000 1.292 86 P CA -0.768 62.170 63.100 -0.269 0.000 0.842 86 P CB 0.709 32.352 31.700 -0.096 0.000 1.207 87 F N 0.389 119.877 119.950 -0.770 0.000 2.118 87 F HA 0.014 4.543 4.527 0.005 0.000 0.293 87 F C 1.031 176.541 175.800 -0.484 0.000 1.102 87 F CA 1.131 58.654 58.000 -0.794 0.000 1.247 87 F CB -0.706 37.629 39.000 -1.110 0.000 1.017 87 F HN 0.294 nan 8.300 nan 0.000 0.475 88 H N 0.326 119.354 119.070 -0.070 0.000 2.551 88 H HA 0.154 4.715 4.556 0.009 0.000 0.358 88 H C 1.275 176.515 175.328 -0.146 0.000 1.151 88 H CA -0.105 55.887 56.048 -0.092 0.000 1.374 88 H CB 0.666 30.538 29.762 0.183 0.000 1.473 88 H HN 0.054 nan 8.280 nan 0.000 0.574 89 E N 1.147 121.250 120.200 -0.161 0.000 2.072 89 E HA -0.055 4.299 4.350 0.006 0.000 0.190 89 E C -0.023 176.468 176.600 -0.181 0.000 0.982 89 E CA 1.202 57.439 56.400 -0.272 0.000 0.803 89 E CB 0.063 29.454 29.700 -0.515 0.000 0.755 89 E HN 0.778 nan 8.360 nan 0.000 0.453 90 H N -2.954 116.148 119.070 0.054 0.000 2.887 90 H HA 0.658 5.217 4.556 0.005 0.000 0.290 90 H C -1.423 173.831 175.328 -0.124 0.000 1.429 90 H CA -0.788 55.247 56.048 -0.022 0.000 1.137 90 H CB 0.703 30.445 29.762 -0.033 0.000 1.824 90 H HN -0.001 nan 8.280 nan 0.000 0.520 91 A N 0.505 123.282 122.820 -0.071 0.000 2.304 91 A HA 0.581 4.905 4.320 0.006 0.000 0.314 91 A C -0.806 176.713 177.584 -0.108 0.000 1.187 91 A CA -0.693 51.108 52.037 -0.394 0.000 0.810 91 A CB 0.564 18.951 19.000 -1.022 0.000 1.183 91 A HN 0.620 nan 8.150 nan 0.000 0.487 92 E N 1.109 121.320 120.200 0.019 0.000 2.171 92 E HA 0.532 4.886 4.350 0.006 0.000 0.271 92 E C -1.261 175.373 176.600 0.056 0.000 0.916 92 E CA -0.634 55.765 56.400 -0.002 0.000 0.774 92 E CB 2.312 32.001 29.700 -0.018 0.000 1.128 92 E HN 0.369 nan 8.360 nan 0.000 0.403 93 V N 3.910 123.867 119.914 0.070 0.000 2.376 93 V HA 0.309 4.433 4.120 0.006 0.000 0.287 93 V C -0.578 175.669 176.094 0.256 0.000 1.015 93 V CA -0.766 61.632 62.300 0.163 0.000 0.834 93 V CB 1.490 33.407 31.823 0.156 0.000 1.001 93 V HN 0.397 nan 8.190 nan 0.000 0.428 94 V N 6.533 126.600 119.914 0.256 0.000 2.495 94 V HA 0.758 4.882 4.120 0.006 0.000 0.298 94 V C -0.603 175.709 176.094 0.362 0.000 1.031 94 V CA -0.579 61.856 62.300 0.226 0.000 0.871 94 V CB 1.449 33.352 31.823 0.134 0.000 0.988 94 V HN 0.829 nan 8.190 nan 0.000 0.432 95 F N 0.720 120.743 119.950 0.122 0.000 2.665 95 F HA 0.661 5.197 4.527 0.015 0.000 0.308 95 F C -0.407 175.454 175.800 0.100 0.000 1.112 95 F CA -0.905 57.151 58.000 0.093 0.000 0.972 95 F CB 0.974 40.009 39.000 0.059 0.000 1.295 95 F HN 0.264 nan 8.300 nan 0.000 0.440 96 T N 2.482 117.135 114.554 0.166 0.000 2.851 96 T HA 0.652 5.006 4.350 0.006 0.000 0.298 96 T C -0.046 174.738 174.700 0.139 0.000 0.977 96 T CA 0.273 62.423 62.100 0.082 0.000 1.126 96 T CB 0.790 69.704 68.868 0.078 0.000 0.916 96 T HN 0.937 nan 8.240 nan 0.000 0.529 97 A N 3.589 126.409 122.820 0.000 0.000 2.365 97 A HA 0.688 5.012 4.320 0.006 0.000 0.318 97 A C 0.557 178.076 177.584 -0.108 0.000 1.091 97 A CA -0.885 51.060 52.037 -0.153 0.000 0.763 97 A CB 0.580 19.163 19.000 -0.695 0.000 1.248 97 A HN 0.805 nan 8.150 nan 0.000 0.442 98 N N 0.693 119.413 118.700 0.033 0.000 2.782 98 N HA -0.168 4.575 4.740 0.006 0.000 0.251 98 N C 0.241 175.753 175.510 0.004 0.000 1.101 98 N CA 1.339 54.385 53.050 -0.008 0.000 0.764 98 N CB -0.803 37.573 38.487 -0.186 0.000 1.122 98 N HN 0.940 nan 8.380 nan 0.000 0.561 99 D N -1.035 119.386 120.400 0.036 0.000 2.349 99 D HA 0.043 4.687 4.640 0.006 0.000 0.224 99 D C 0.236 176.552 176.300 0.026 0.000 1.029 99 D CA 0.358 54.371 54.000 0.022 0.000 0.879 99 D CB -0.068 40.748 40.800 0.027 0.000 0.906 99 D HN 0.129 nan 8.370 nan 0.000 0.528 100 S N -0.110 115.611 115.700 0.036 0.000 2.711 100 S HA 0.577 5.050 4.470 0.006 0.000 0.247 100 S C 0.523 175.135 174.600 0.021 0.000 1.079 100 S CA -0.221 57.994 58.200 0.025 0.000 1.050 100 S CB 0.841 64.057 63.200 0.027 0.000 0.885 100 S HN 0.726 nan 8.310 nan 0.000 0.498 101 G N 2.737 111.548 108.800 0.018 0.000 2.661 101 G HA2 -0.078 3.886 3.960 0.006 0.000 0.685 101 G HA3 -0.078 3.886 3.960 0.006 0.000 0.685 101 G C -3.489 171.424 174.900 0.022 0.000 1.298 101 G CA -1.351 43.758 45.100 0.016 0.000 0.855 101 G HN 0.120 nan 8.290 nan 0.000 0.560 102 P HA 0.385 nan 4.420 nan 0.000 0.271 102 P C -0.003 177.319 177.300 0.037 0.000 1.216 102 P CA 0.277 63.403 63.100 0.043 0.000 0.771 102 P CB 0.616 32.350 31.700 0.057 0.000 0.864 103 R N 2.129 122.666 120.500 0.061 0.000 2.867 103 R HA 0.545 4.889 4.340 0.006 0.000 0.268 103 R C 0.002 176.264 176.300 -0.064 0.000 1.014 103 R CA -1.037 55.006 56.100 -0.095 0.000 0.946 103 R CB 2.249 32.346 30.300 -0.339 0.000 1.208 103 R HN 0.399 nan 8.270 nan 0.000 0.477 104 R N 1.310 121.697 120.500 -0.188 0.000 2.346 104 R HA 0.347 4.691 4.340 0.006 0.000 0.311 104 R C -1.134 174.998 176.300 -0.281 0.000 0.983 104 R CA -0.515 55.545 56.100 -0.066 0.000 0.880 104 R CB 1.057 31.346 30.300 -0.018 0.000 1.100 104 R HN 0.469 nan 8.270 nan 0.000 0.453 105 Y N 0.440 120.794 120.300 0.090 0.000 2.341 105 Y HA 0.271 4.823 4.550 0.003 0.000 0.338 105 Y C 0.229 176.110 175.900 -0.033 0.000 0.965 105 Y CA -0.620 57.492 58.100 0.019 0.000 1.108 105 Y CB 2.388 40.886 38.460 0.063 0.000 1.180 105 Y HN 0.407 nan 8.280 nan 0.000 0.458 106 T N 5.291 119.869 114.554 0.041 0.000 2.770 106 T HA 0.477 4.831 4.350 0.006 0.000 0.283 106 T C -0.431 174.247 174.700 -0.037 0.000 0.988 106 T CA -0.533 61.565 62.100 -0.003 0.000 0.957 106 T CB 0.393 69.251 68.868 -0.016 0.000 0.930 106 T HN 0.257 nan 8.240 nan 0.000 0.443 107 I N 3.429 123.966 120.570 -0.055 0.000 2.307 107 I HA 0.553 4.727 4.170 0.006 0.000 0.289 107 I C 0.460 176.542 176.117 -0.059 0.000 1.021 107 I CA -0.939 60.315 61.300 -0.076 0.000 1.224 107 I CB 0.372 38.328 38.000 -0.074 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.531 128.324 122.820 -0.046 0.000 2.340 108 A HA 0.958 5.282 4.320 0.006 0.000 0.331 108 A C -0.389 177.183 177.584 -0.020 0.000 1.140 108 A CA -0.470 51.544 52.037 -0.038 0.000 0.801 108 A CB 1.559 20.543 19.000 -0.027 0.000 1.234 108 A HN 0.823 nan 8.150 nan 0.000 0.469 109 A N 0.894 123.698 122.820 -0.027 0.000 2.486 109 A HA 0.691 5.015 4.320 0.006 0.000 0.300 109 A C -1.596 175.990 177.584 0.004 0.000 1.048 109 A CA -0.403 51.635 52.037 0.002 0.000 0.696 109 A CB 1.403 20.378 19.000 -0.042 0.000 1.278 109 A HN 1.715 nan 8.150 nan 0.000 0.405 110 L N 2.586 123.849 121.223 0.066 0.000 2.343 110 L HA 0.688 5.032 4.340 0.006 0.000 0.278 110 L C -1.449 175.519 176.870 0.163 0.000 0.996 110 L CA -0.218 54.671 54.840 0.082 0.000 0.831 110 L CB 0.983 43.089 42.059 0.078 0.000 1.232 110 L HN 0.619 nan 8.230 nan 0.000 0.413 111 L N 4.185 125.517 121.223 0.182 0.000 2.317 111 L HA 0.725 5.069 4.340 0.006 0.000 0.281 111 L C -0.015 177.196 176.870 0.568 0.000 1.024 111 L CA -0.369 54.691 54.840 0.365 0.000 0.810 111 L CB 1.757 43.976 42.059 0.267 0.000 1.240 111 L HN 0.633 nan 8.230 nan 0.000 0.427 112 S N 1.813 117.841 115.700 0.546 0.000 2.667 112 S HA 0.458 4.932 4.470 0.006 0.000 0.292 112 S C -2.130 172.464 174.600 -0.010 0.000 1.126 112 S CA -0.973 57.413 58.200 0.311 0.000 0.881 112 S CB 2.360 65.664 63.200 0.172 0.000 1.132 112 S HN 0.350 nan 8.310 nan 0.000 0.492 113 P HA 0.015 nan 4.420 nan 0.000 0.218 113 P C -0.009 177.183 177.300 -0.180 0.000 1.149 113 P CA 1.222 63.869 63.100 -0.756 0.000 0.817 113 P CB 0.068 31.439 31.700 -0.550 0.000 0.785 114 Y N -2.012 118.245 120.300 -0.070 0.000 2.660 114 Y HA 0.453 5.006 4.550 0.005 0.000 0.254 114 Y C 0.628 176.625 175.900 0.161 0.000 1.176 114 Y CA -0.102 58.003 58.100 0.009 0.000 1.195 114 Y CB 0.595 38.960 38.460 -0.158 0.000 1.190 114 Y HN -0.192 nan 8.280 nan 0.000 0.535 115 S N 0.050 115.964 115.700 0.357 0.000 2.552 115 S HA 0.637 5.111 4.470 0.006 0.000 0.272 115 S C -1.842 172.909 174.600 0.252 0.000 1.150 115 S CA -0.522 57.819 58.200 0.236 0.000 0.849 115 S CB 0.747 64.015 63.200 0.113 0.000 1.113 115 S HN 0.192 nan 8.310 nan 0.000 0.458 116 Y N 0.178 120.506 120.300 0.048 0.000 2.597 116 Y HA 0.832 5.384 4.550 0.003 0.000 0.340 116 Y C -0.678 175.230 175.900 0.013 0.000 1.097 116 Y CA -0.815 57.306 58.100 0.036 0.000 1.037 116 Y CB 1.038 39.502 38.460 0.007 0.000 1.305 116 Y HN 0.677 nan 8.280 nan 0.000 0.463 117 S N 0.808 116.614 115.700 0.177 0.000 2.566 117 S HA 0.836 5.310 4.470 0.006 0.000 0.298 117 S C -0.973 173.733 174.600 0.177 0.000 1.083 117 S CA -0.595 57.670 58.200 0.108 0.000 0.978 117 S CB 2.012 65.241 63.200 0.049 0.000 1.073 117 S HN 1.064 nan 8.310 nan 0.000 0.491 118 T N 0.634 115.268 114.554 0.134 0.000 2.912 118 T HA 0.710 5.064 4.350 0.006 0.000 0.299 118 T C -1.112 173.618 174.700 0.050 0.000 1.052 118 T CA -0.233 61.928 62.100 0.102 0.000 0.996 118 T CB 1.939 70.891 68.868 0.140 0.000 1.070 118 T HN 0.898 nan 8.240 nan 0.000 0.465 119 T N 1.566 116.132 114.554 0.019 0.000 2.864 119 T HA 0.804 5.158 4.350 0.006 0.000 0.299 119 T C -1.596 173.086 174.700 -0.030 0.000 1.166 119 T CA -0.269 61.830 62.100 -0.001 0.000 1.007 119 T CB 1.405 70.273 68.868 0.001 0.000 1.219 119 T HN 0.970 nan 8.240 nan 0.000 0.506 120 A N 1.924 124.720 122.820 -0.041 0.000 2.355 120 A HA 0.787 5.111 4.320 0.006 0.000 0.317 120 A C -1.171 176.386 177.584 -0.044 0.000 1.094 120 A CA -0.534 51.464 52.037 -0.066 0.000 0.764 120 A CB 1.520 20.457 19.000 -0.105 0.000 1.230 120 A HN 0.692 nan 8.150 nan 0.000 0.448 121 V N 2.729 122.615 119.914 -0.047 0.000 2.409 121 V HA 0.474 4.598 4.120 0.006 0.000 0.291 121 V C -0.535 175.503 176.094 -0.093 0.000 1.020 121 V CA -0.456 61.812 62.300 -0.053 0.000 0.848 121 V CB 1.383 33.181 31.823 -0.041 0.000 0.990 121 V HN 0.643 nan 8.190 nan 0.000 0.430 122 V N 4.499 124.338 119.914 -0.125 0.000 2.409 122 V HA 0.698 4.822 4.120 0.006 0.000 0.291 122 V C 0.198 176.174 176.094 -0.197 0.000 1.020 122 V CA -0.339 61.808 62.300 -0.255 0.000 0.848 122 V CB 1.977 33.649 31.823 -0.252 0.000 0.990 122 V HN 1.009 nan 8.190 nan 0.000 0.430 123 T N 0.649 115.070 114.554 -0.221 0.000 2.907 123 T HA 0.535 4.888 4.350 0.006 0.000 0.292 123 T C -0.703 173.918 174.700 -0.130 0.000 1.043 123 T CA -0.821 61.199 62.100 -0.132 0.000 1.003 123 T CB 2.113 70.930 68.868 -0.086 0.000 1.084 123 T HN 0.437 nan 8.240 nan 0.000 0.483 124 N N 3.138 121.790 118.700 -0.080 0.000 2.469 124 N HA 0.438 5.182 4.740 0.006 0.000 0.253 124 N C -1.955 173.534 175.510 -0.035 0.000 0.970 124 N CA -1.492 51.523 53.050 -0.058 0.000 0.940 124 N CB 0.652 39.113 38.487 -0.043 0.000 1.128 124 N HN 0.657 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.701 31.700 0.002 0.000 0.726