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 3cn3_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 0.000 177.326 177.300 0.043 0.000 1.155 11 P CA 0.000 63.163 63.100 0.104 0.000 0.800 11 P CB 0.000 31.868 31.700 0.281 0.000 0.726 12 L N 1.499 122.632 121.223 -0.150 0.000 2.439 12 L HA 0.784 5.126 4.340 0.003 0.000 0.270 12 L C -1.121 175.648 176.870 -0.167 0.000 0.972 12 L CA -0.420 54.295 54.840 -0.210 0.000 0.836 12 L CB 2.155 43.877 42.059 -0.562 0.000 1.255 12 L HN 0.055 nan 8.230 nan 0.000 0.404 13 M N 5.408 124.923 119.600 -0.142 0.000 2.457 13 M HA 0.632 5.114 4.480 0.003 0.000 0.300 13 M C -1.916 174.277 176.300 -0.178 0.000 1.141 13 M CA -0.608 54.555 55.300 -0.228 0.000 0.901 13 M CB 2.227 34.643 32.600 -0.308 0.000 1.687 13 M HN 0.371 nan 8.290 nan 0.000 0.449 14 V N 4.367 124.165 119.914 -0.193 0.000 2.487 14 V HA 0.546 4.668 4.120 0.003 0.000 0.298 14 V C -0.607 175.400 176.094 -0.146 0.000 1.028 14 V CA -0.809 61.408 62.300 -0.138 0.000 0.860 14 V CB 1.980 33.738 31.823 -0.108 0.000 0.991 14 V HN 0.840 nan 8.190 nan 0.000 0.427 15 K N 3.572 123.903 120.400 -0.115 0.000 2.397 15 K HA 0.821 5.143 4.320 0.003 0.000 0.253 15 K C -1.792 174.752 176.600 -0.093 0.000 0.932 15 K CA -0.482 55.746 56.287 -0.098 0.000 0.795 15 K CB 2.155 34.608 32.500 -0.078 0.000 1.159 15 K HN 0.496 nan 8.250 nan 0.000 0.424 16 V N 5.428 125.275 119.914 -0.111 0.000 2.638 16 V HA 0.482 4.604 4.120 0.003 0.000 0.306 16 V C -0.625 175.385 176.094 -0.141 0.000 1.052 16 V CA -0.908 61.305 62.300 -0.145 0.000 0.885 16 V CB 1.544 33.229 31.823 -0.231 0.000 0.999 16 V HN 0.711 nan 8.190 nan 0.000 0.424 17 L N 2.921 124.081 121.223 -0.104 0.000 2.354 17 L HA 0.647 4.989 4.340 0.003 0.000 0.269 17 L C -0.778 176.068 176.870 -0.040 0.000 1.005 17 L CA -0.569 54.238 54.840 -0.056 0.000 0.819 17 L CB 2.328 44.385 42.059 -0.004 0.000 1.311 17 L HN 0.591 nan 8.230 nan 0.000 0.423 18 D N 1.251 121.658 120.400 0.012 0.000 2.373 18 D HA 0.338 4.980 4.640 0.003 0.000 0.227 18 D C 0.389 176.804 176.300 0.192 0.000 1.091 18 D CA -0.279 53.794 54.000 0.122 0.000 0.840 18 D CB 2.233 43.121 40.800 0.146 0.000 1.060 18 D HN 0.620 nan 8.370 nan 0.000 0.502 19 A N 3.374 126.349 122.820 0.259 0.000 2.167 19 A HA 0.024 4.346 4.320 0.003 0.000 0.214 19 A C 1.887 179.591 177.584 0.200 0.000 1.151 19 A CA 0.455 52.612 52.037 0.201 0.000 0.735 19 A CB 0.168 19.279 19.000 0.186 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.484 119.602 119.914 0.287 0.000 2.379 20 V HA -0.094 4.028 4.120 0.003 0.000 0.243 20 V C 2.399 178.603 176.094 0.184 0.000 1.035 20 V CA 1.804 64.244 62.300 0.234 0.000 1.035 20 V CB -0.548 31.466 31.823 0.318 0.000 0.673 20 V HN 0.507 nan 8.190 nan 0.000 0.457 21 R N 0.104 120.726 120.500 0.203 0.000 2.254 21 R HA 0.263 4.605 4.340 0.003 0.000 0.195 21 R C 1.366 177.729 176.300 0.104 0.000 0.957 21 R CA 0.624 56.809 56.100 0.141 0.000 1.024 21 R CB 0.108 30.494 30.300 0.142 0.000 0.952 21 R HN 0.544 nan 8.270 nan 0.000 0.484 22 G N 1.856 110.720 108.800 0.107 0.000 2.333 22 G HA2 -0.283 3.679 3.960 0.003 0.000 0.296 22 G HA3 -0.283 3.679 3.960 0.003 0.000 0.296 22 G C -0.209 174.729 174.900 0.063 0.000 1.059 22 G CA 0.549 45.695 45.100 0.077 0.000 1.050 22 G HN 0.440 nan 8.290 nan 0.000 0.508 23 S N -1.282 114.458 115.700 0.067 0.000 2.638 23 S HA 0.894 5.366 4.470 0.003 0.000 0.274 23 S C -2.973 171.647 174.600 0.033 0.000 1.157 23 S CA -1.238 56.991 58.200 0.050 0.000 0.826 23 S CB 3.051 66.286 63.200 0.059 0.000 1.139 23 S HN 0.234 nan 8.310 nan 0.000 0.474 24 P HA 0.301 nan 4.420 nan 0.000 0.267 24 P C -0.813 176.472 177.300 -0.026 0.000 1.200 24 P CA -0.017 63.075 63.100 -0.013 0.000 0.772 24 P CB 0.166 31.862 31.700 -0.007 0.000 0.855 25 A N 4.227 126.974 122.820 -0.121 0.000 2.316 25 A HA 0.439 4.761 4.320 0.003 0.000 0.311 25 A C 0.312 177.802 177.584 -0.156 0.000 1.339 25 A CA -0.591 51.291 52.037 -0.259 0.000 0.960 25 A CB -0.784 17.775 19.000 -0.734 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.812 122.404 120.570 0.038 0.000 2.499 26 I HA 0.222 4.394 4.170 0.003 0.000 0.296 26 I C 0.902 177.058 176.117 0.065 0.000 0.992 26 I CA -0.354 60.966 61.300 0.033 0.000 1.297 26 I CB 0.929 38.956 38.000 0.045 0.000 1.410 26 I HN 0.787 nan 8.210 nan 0.000 0.507 27 N N 2.564 121.275 118.700 0.017 0.000 2.747 27 N HA -0.151 4.591 4.740 0.003 0.000 0.249 27 N C -0.888 174.642 175.510 0.034 0.000 1.107 27 N CA 0.321 53.383 53.050 0.021 0.000 0.707 27 N CB -0.769 37.737 38.487 0.031 0.000 1.054 27 N HN 0.317 nan 8.380 nan 0.000 0.555 28 V N 0.541 120.440 119.914 -0.026 0.000 2.455 28 V HA 0.563 4.686 4.120 0.003 0.000 0.273 28 V C 1.124 177.185 176.094 -0.056 0.000 1.045 28 V CA -0.262 61.999 62.300 -0.065 0.000 0.976 28 V CB 0.973 32.657 31.823 -0.232 0.000 0.993 28 V HN 0.420 nan 8.190 nan 0.000 0.475 29 A N 5.680 128.492 122.820 -0.015 0.000 2.450 29 A HA 0.601 4.923 4.320 0.003 0.000 0.255 29 A C -0.329 177.241 177.584 -0.022 0.000 1.096 29 A CA -0.165 51.860 52.037 -0.021 0.000 0.778 29 A CB 0.381 19.420 19.000 0.066 0.000 1.031 29 A HN 0.710 nan 8.150 nan 0.000 0.494 30 V N 4.652 124.498 119.914 -0.113 0.000 2.577 30 V HA 0.377 4.499 4.120 0.003 0.000 0.303 30 V C -0.566 175.395 176.094 -0.223 0.000 1.042 30 V CA -0.573 61.671 62.300 -0.094 0.000 0.872 30 V CB 1.641 33.400 31.823 -0.107 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 2.938 121.944 119.070 -0.106 0.000 2.547 31 H HA 0.603 5.161 4.556 0.004 0.000 0.342 31 H C -1.124 174.030 175.328 -0.290 0.000 1.048 31 H CA -0.469 55.435 56.048 -0.239 0.000 1.204 31 H CB 2.528 32.174 29.762 -0.193 0.000 1.493 31 H HN 0.408 nan 8.280 nan 0.000 0.511 32 V N 5.044 124.783 119.914 -0.292 0.000 2.459 32 V HA 0.322 4.444 4.120 0.003 0.000 0.295 32 V C -0.479 175.432 176.094 -0.304 0.000 1.029 32 V CA -0.559 61.670 62.300 -0.117 0.000 0.874 32 V CB 0.886 32.785 31.823 0.127 0.000 0.985 32 V HN 0.469 nan 8.190 nan 0.000 0.438 33 F N 2.916 122.949 119.950 0.139 0.000 2.561 33 F HA 0.735 5.264 4.527 0.003 0.000 0.321 33 F C 0.192 176.121 175.800 0.214 0.000 1.065 33 F CA -0.837 57.282 58.000 0.198 0.000 0.934 33 F CB 1.860 40.911 39.000 0.085 0.000 1.215 33 F HN 0.307 nan 8.300 nan 0.000 0.471 34 R N 1.833 122.572 120.500 0.399 0.000 2.561 34 R HA 0.348 4.690 4.340 0.003 0.000 0.297 34 R C -0.976 175.345 176.300 0.035 0.000 0.969 34 R CA -0.831 55.229 56.100 -0.066 0.000 0.879 34 R CB 1.517 31.559 30.300 -0.430 0.000 1.178 34 R HN 0.666 nan 8.270 nan 0.000 0.445 35 K N 2.506 122.763 120.400 -0.238 0.000 2.416 35 K HA 0.172 4.494 4.320 0.003 0.000 0.283 35 K C -0.328 176.082 176.600 -0.316 0.000 1.037 35 K CA 0.074 56.043 56.287 -0.530 0.000 0.995 35 K CB 1.131 33.138 32.500 -0.823 0.000 0.938 35 K HN 0.657 nan 8.250 nan 0.000 0.475 36 A N 2.773 125.445 122.820 -0.246 0.000 2.246 36 A HA 0.428 4.750 4.320 0.003 0.000 0.291 36 A C 1.132 178.620 177.584 -0.161 0.000 1.103 36 A CA 0.329 52.277 52.037 -0.148 0.000 0.844 36 A CB 0.591 19.541 19.000 -0.084 0.000 1.136 36 A HN 0.849 nan 8.150 nan 0.000 0.500 37 A N -0.135 122.620 122.820 -0.109 0.000 2.024 37 A HA -0.113 4.209 4.320 0.003 0.000 0.220 37 A C 1.123 178.646 177.584 -0.101 0.000 1.164 37 A CA 2.063 54.042 52.037 -0.097 0.000 0.643 37 A CB -0.624 18.338 19.000 -0.064 0.000 0.806 37 A HN 0.841 nan 8.150 nan 0.000 0.451 38 D N -2.021 118.317 120.400 -0.103 0.000 2.358 38 D HA 0.119 4.761 4.640 0.003 0.000 0.224 38 D C -0.285 175.934 176.300 -0.136 0.000 1.123 38 D CA 0.284 54.225 54.000 -0.098 0.000 0.833 38 D CB -0.316 40.442 40.800 -0.071 0.000 0.946 38 D HN 0.262 nan 8.370 nan 0.000 0.505 39 D N -0.123 120.161 120.400 -0.193 0.000 3.059 39 D HA -0.159 4.483 4.640 0.003 0.000 0.220 39 D C -0.076 176.009 176.300 -0.359 0.000 1.169 39 D CA 1.495 55.325 54.000 -0.284 0.000 0.902 39 D CB -1.883 38.784 40.800 -0.222 0.000 1.116 39 D HN 0.597 nan 8.370 nan 0.000 0.417 40 T N -3.274 111.111 114.554 -0.282 0.000 2.934 40 T HA 0.474 4.826 4.350 0.003 0.000 0.283 40 T C 0.186 174.697 174.700 -0.315 0.000 1.005 40 T CA -0.714 61.236 62.100 -0.249 0.000 1.041 40 T CB 1.099 69.913 68.868 -0.090 0.000 1.042 40 T HN 0.147 nan 8.240 nan 0.000 0.505 41 W N 1.664 122.925 121.300 -0.065 0.000 2.481 41 W HA 0.351 5.014 4.660 0.006 0.000 0.320 41 W C 0.557 177.144 176.519 0.113 0.000 1.209 41 W CA -0.668 56.657 57.345 -0.032 0.000 1.400 41 W CB 0.184 29.509 29.460 -0.224 0.000 1.361 41 W HN 0.646 nan 8.180 nan 0.000 0.456 42 E N 4.999 125.426 120.200 0.378 0.000 2.283 42 E HA 0.179 4.531 4.350 0.003 0.000 0.278 42 E C -2.066 174.819 176.600 0.475 0.000 1.027 42 E CA -2.028 54.578 56.400 0.343 0.000 0.843 42 E CB 0.699 30.517 29.700 0.196 0.000 1.062 42 E HN -0.033 nan 8.360 nan 0.000 0.401 43 P HA -0.078 nan 4.420 nan 0.000 0.265 43 P C -0.766 176.611 177.300 0.129 0.000 1.193 43 P CA 0.438 63.615 63.100 0.128 0.000 0.765 43 P CB 0.342 32.090 31.700 0.080 0.000 0.823 44 F N 3.187 123.069 119.950 -0.113 0.000 2.549 44 F HA 0.588 5.115 4.527 -0.000 0.000 0.275 44 F C 0.136 175.904 175.800 -0.054 0.000 0.990 44 F CA 0.578 58.576 58.000 -0.003 0.000 1.274 44 F CB 0.401 39.481 39.000 0.133 0.000 1.064 44 F HN 0.400 nan 8.300 nan 0.000 0.715 45 A N -0.321 122.398 122.820 -0.169 0.000 2.586 45 A HA 0.645 4.967 4.320 0.003 0.000 0.291 45 A C -1.173 176.275 177.584 -0.227 0.000 1.062 45 A CA 0.041 51.924 52.037 -0.255 0.000 0.666 45 A CB 0.555 19.395 19.000 -0.265 0.000 1.281 45 A HN 0.559 nan 8.150 nan 0.000 0.421 46 S N -0.736 114.814 115.700 -0.250 0.000 2.588 46 S HA 0.972 5.444 4.470 0.003 0.000 0.269 46 S C -0.210 174.231 174.600 -0.265 0.000 1.157 46 S CA 0.051 58.048 58.200 -0.338 0.000 0.824 46 S CB 1.204 64.070 63.200 -0.557 0.000 1.126 46 S HN 2.686 nan 8.310 nan 0.000 0.464 47 G N 0.397 109.034 108.800 -0.272 0.000 2.427 47 G HA2 0.650 4.612 3.960 0.003 0.000 0.306 47 G HA3 0.650 4.612 3.960 0.003 0.000 0.306 47 G C -2.259 172.546 174.900 -0.159 0.000 1.280 47 G CA -0.756 44.236 45.100 -0.180 0.000 0.837 47 G HN 1.047 nan 8.290 nan 0.000 0.482 48 K N -1.059 119.278 120.400 -0.104 0.000 2.435 48 K HA 0.725 5.047 4.320 0.003 0.000 0.251 48 K C -0.138 176.425 176.600 -0.063 0.000 0.954 48 K CA -0.667 55.572 56.287 -0.081 0.000 0.820 48 K CB 1.910 34.377 32.500 -0.056 0.000 1.292 48 K HN 0.783 nan 8.250 nan 0.000 0.436 49 T N -0.638 113.876 114.554 -0.066 0.000 2.926 49 T HA 0.123 4.475 4.350 0.003 0.000 0.307 49 T C 0.698 175.381 174.700 -0.028 0.000 1.059 49 T CA -0.392 61.674 62.100 -0.055 0.000 1.122 49 T CB 0.740 69.556 68.868 -0.087 0.000 0.972 49 T HN 0.719 nan 8.240 nan 0.000 0.545 50 S N 1.740 117.436 115.700 -0.007 0.000 2.632 50 S HA 0.242 4.714 4.470 0.003 0.000 0.267 50 S C 1.172 175.772 174.600 -0.001 0.000 1.193 50 S CA -0.872 57.328 58.200 0.001 0.000 1.003 50 S CB 0.362 63.571 63.200 0.016 0.000 1.073 50 S HN 0.742 nan 8.310 nan 0.000 0.553 51 E N 0.874 121.075 120.200 0.001 0.000 2.267 51 E HA -0.096 4.256 4.350 0.003 0.000 0.197 51 E C 1.956 178.559 176.600 0.004 0.000 0.998 51 E CA 1.362 57.763 56.400 0.003 0.000 0.830 51 E CB -0.500 29.200 29.700 0.001 0.000 0.751 51 E HN 0.756 nan 8.360 nan 0.000 0.491 52 S N -0.959 114.746 115.700 0.007 0.000 2.575 52 S HA 0.223 4.695 4.470 0.003 0.000 0.215 52 S C 1.556 176.159 174.600 0.004 0.000 0.966 52 S CA 0.548 58.755 58.200 0.012 0.000 0.911 52 S CB 0.306 63.521 63.200 0.025 0.000 0.780 52 S HN 0.277 nan 8.310 nan 0.000 0.514 53 G N 0.699 109.492 108.800 -0.011 0.000 2.162 53 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 53 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 53 G C -0.276 174.596 174.900 -0.046 0.000 0.976 53 G CA 0.340 45.413 45.100 -0.046 0.000 0.655 53 G HN 0.637 nan 8.290 nan 0.000 0.533 54 E N -0.710 119.490 120.200 -0.001 0.000 2.214 54 E HA 0.639 4.991 4.350 0.003 0.000 0.274 54 E C -0.714 175.894 176.600 0.013 0.000 0.977 54 E CA -0.996 55.402 56.400 -0.003 0.000 0.827 54 E CB 2.121 31.892 29.700 0.119 0.000 1.130 54 E HN 0.195 nan 8.360 nan 0.000 0.394 55 L N 3.529 124.690 121.223 -0.102 0.000 2.345 55 L HA 0.290 4.632 4.340 0.003 0.000 0.274 55 L C -1.164 175.597 176.870 -0.182 0.000 0.999 55 L CA -0.294 54.499 54.840 -0.079 0.000 0.849 55 L CB 0.588 42.585 42.059 -0.103 0.000 1.220 55 L HN 0.558 nan 8.230 nan 0.000 0.422 56 H N 3.084 122.116 119.070 -0.063 0.000 2.615 56 H HA 0.532 5.079 4.556 -0.015 0.000 0.346 56 H C 0.737 176.024 175.328 -0.068 0.000 1.200 56 H CA -0.115 55.897 56.048 -0.060 0.000 1.264 56 H CB 1.886 31.620 29.762 -0.047 0.000 1.699 56 H HN 0.791 nan 8.280 nan 0.000 0.567 57 G N 0.752 109.586 108.800 0.056 0.000 2.155 57 G HA2 -0.283 3.679 3.960 0.003 0.000 0.257 57 G HA3 -0.283 3.679 3.960 0.003 0.000 0.257 57 G C 1.129 175.996 174.900 -0.056 0.000 0.983 57 G CA 0.604 45.703 45.100 -0.002 0.000 0.676 57 G HN 0.544 nan 8.290 nan 0.000 0.528 58 L N -0.962 120.211 121.223 -0.084 0.000 2.079 58 L HA 0.120 4.462 4.340 0.003 0.000 0.210 58 L C 1.734 178.518 176.870 -0.144 0.000 1.081 58 L CA 2.072 56.840 54.840 -0.120 0.000 0.752 58 L CB -0.138 41.848 42.059 -0.121 0.000 0.896 58 L HN 0.501 nan 8.230 nan 0.000 0.433 59 T N -2.488 111.999 114.554 -0.113 0.000 2.665 59 T HA 0.410 4.762 4.350 0.003 0.000 0.303 59 T C -0.958 173.732 174.700 -0.016 0.000 1.334 59 T CA -0.150 61.902 62.100 -0.081 0.000 1.011 59 T CB 1.639 70.521 68.868 0.024 0.000 1.573 59 T HN 0.152 nan 8.240 nan 0.000 0.492 60 T N -0.909 113.680 114.554 0.060 0.000 2.916 60 T HA 0.550 4.902 4.350 0.003 0.000 0.292 60 T C 0.920 175.724 174.700 0.174 0.000 1.064 60 T CA -0.635 61.515 62.100 0.084 0.000 1.011 60 T CB 1.660 70.565 68.868 0.062 0.000 1.152 60 T HN 0.649 nan 8.240 nan 0.000 0.510 61 E N 0.520 120.811 120.200 0.152 0.000 2.070 61 E HA -0.229 4.123 4.350 0.003 0.000 0.197 61 E C 1.826 178.540 176.600 0.190 0.000 1.004 61 E CA 1.689 58.199 56.400 0.184 0.000 0.805 61 E CB -0.038 29.736 29.700 0.123 0.000 0.744 61 E HN 0.779 nan 8.360 nan 0.000 0.451 62 E N 0.481 120.768 120.200 0.145 0.000 2.072 62 E HA -0.178 4.174 4.350 0.003 0.000 0.191 62 E C 1.973 178.677 176.600 0.174 0.000 0.985 62 E CA 0.919 57.395 56.400 0.127 0.000 0.801 62 E CB 0.109 29.861 29.700 0.088 0.000 0.750 62 E HN 0.280 nan 8.360 nan 0.000 0.452 63 E N -0.286 120.043 120.200 0.215 0.000 2.216 63 E HA -0.097 4.255 4.350 0.003 0.000 0.192 63 E C 0.322 177.239 176.600 0.528 0.000 0.988 63 E CA -0.018 56.559 56.400 0.294 0.000 0.834 63 E CB 0.073 29.886 29.700 0.187 0.000 0.772 63 E HN 0.084 nan 8.360 nan 0.000 0.479 64 F N 3.092 123.222 119.950 0.299 0.000 2.661 64 F HA 0.067 4.598 4.527 0.005 0.000 0.356 64 F C 0.295 176.178 175.800 0.139 0.000 1.244 64 F CA -1.197 56.939 58.000 0.227 0.000 1.290 64 F CB -0.630 38.438 39.000 0.114 0.000 1.677 64 F HN -0.317 nan 8.300 nan 0.000 0.649 65 V N 0.437 120.435 119.914 0.140 0.000 3.441 65 V HA 0.334 4.456 4.120 0.003 0.000 0.300 65 V C 0.771 176.813 176.094 -0.086 0.000 1.062 65 V CA -1.109 61.204 62.300 0.022 0.000 1.064 65 V CB 0.583 32.454 31.823 0.080 0.000 1.197 65 V HN 0.392 nan 8.190 nan 0.000 0.451 66 E N 0.607 120.767 120.200 -0.067 0.000 2.442 66 E HA 0.428 4.780 4.350 0.003 0.000 0.262 66 E C 0.056 176.615 176.600 -0.069 0.000 1.004 66 E CA 1.267 57.626 56.400 -0.068 0.000 0.928 66 E CB 0.577 30.250 29.700 -0.045 0.000 0.937 66 E HN 1.265 nan 8.360 nan 0.000 0.446 67 G N 2.697 111.447 108.800 -0.084 0.000 2.315 67 G HA2 0.257 4.219 3.960 0.003 0.000 0.294 67 G HA3 0.257 4.219 3.960 0.003 0.000 0.294 67 G C -1.246 173.473 174.900 -0.301 0.000 1.300 67 G CA -0.801 44.129 45.100 -0.282 0.000 0.843 67 G HN 0.465 nan 8.290 nan 0.000 0.527 68 I N 0.921 121.251 120.570 -0.400 0.000 2.321 68 I HA 0.422 4.594 4.170 0.003 0.000 0.291 68 I C -0.869 175.037 176.117 -0.353 0.000 0.998 68 I CA -0.598 60.548 61.300 -0.257 0.000 1.227 68 I CB 1.122 39.041 38.000 -0.136 0.000 1.368 68 I HN 0.367 nan 8.210 nan 0.000 0.466 69 Y N 5.032 125.131 120.300 -0.334 0.000 2.446 69 Y HA 0.484 5.039 4.550 0.008 0.000 0.338 69 Y C 0.075 175.758 175.900 -0.362 0.000 1.055 69 Y CA -0.763 57.116 58.100 -0.368 0.000 1.101 69 Y CB 1.768 39.785 38.460 -0.738 0.000 1.221 69 Y HN 0.397 nan 8.280 nan 0.000 0.460 70 K N 1.851 122.172 120.400 -0.132 0.000 2.413 70 K HA 0.654 4.976 4.320 0.003 0.000 0.257 70 K C -2.029 174.562 176.600 -0.014 0.000 0.946 70 K CA -0.571 55.548 56.287 -0.280 0.000 0.823 70 K CB 1.206 33.131 32.500 -0.959 0.000 1.109 70 K HN 0.527 nan 8.250 nan 0.000 0.427 71 V N 4.636 124.590 119.914 0.066 0.000 2.318 71 V HA 0.187 4.309 4.120 0.003 0.000 0.271 71 V C -0.271 175.841 176.094 0.029 0.000 1.030 71 V CA -0.580 61.775 62.300 0.092 0.000 0.844 71 V CB 1.010 32.928 31.823 0.157 0.000 1.015 71 V HN 0.807 nan 8.190 nan 0.000 0.460 72 E N 6.019 126.240 120.200 0.035 0.000 2.115 72 E HA 0.461 4.814 4.350 0.003 0.000 0.282 72 E C -1.053 175.539 176.600 -0.013 0.000 0.987 72 E CA -0.577 55.798 56.400 -0.042 0.000 0.797 72 E CB 1.049 30.707 29.700 -0.069 0.000 1.086 72 E HN 0.651 nan 8.360 nan 0.000 0.397 73 I N 4.228 124.766 120.570 -0.052 0.000 2.321 73 I HA 0.126 4.298 4.170 0.003 0.000 0.291 73 I C -0.377 175.737 176.117 -0.006 0.000 0.998 73 I CA -0.767 60.501 61.300 -0.053 0.000 1.227 73 I CB 1.350 39.276 38.000 -0.123 0.000 1.368 73 I HN 0.429 nan 8.210 nan 0.000 0.466 74 D N 5.293 125.714 120.400 0.034 0.000 2.608 74 D HA 0.014 4.656 4.640 0.003 0.000 0.224 74 D C 1.664 178.009 176.300 0.076 0.000 1.123 74 D CA 0.108 54.163 54.000 0.092 0.000 1.030 74 D CB 0.544 41.417 40.800 0.121 0.000 1.093 74 D HN 0.639 nan 8.370 nan 0.000 0.497 75 T N -1.675 112.923 114.554 0.074 0.000 2.821 75 T HA -0.199 4.153 4.350 0.003 0.000 0.267 75 T C 1.785 176.634 174.700 0.248 0.000 1.046 75 T CA 0.738 62.899 62.100 0.101 0.000 1.139 75 T CB 0.177 69.131 68.868 0.144 0.000 0.871 75 T HN 0.190 nan 8.240 nan 0.000 0.454 76 K N 0.998 121.535 120.400 0.227 0.000 2.032 76 K HA -0.090 4.232 4.320 0.003 0.000 0.209 76 K C 2.598 179.309 176.600 0.185 0.000 1.048 76 K CA 1.581 58.002 56.287 0.223 0.000 0.927 76 K CB -0.380 32.188 32.500 0.114 0.000 0.712 76 K HN 0.343 nan 8.250 nan 0.000 0.441 77 S N -0.064 115.717 115.700 0.135 0.000 2.382 77 S HA -0.178 4.294 4.470 0.003 0.000 0.228 77 S C 1.558 176.208 174.600 0.083 0.000 1.027 77 S CA 1.306 59.564 58.200 0.097 0.000 0.991 77 S CB -0.480 62.772 63.200 0.086 0.000 0.823 77 S HN 0.433 nan 8.310 nan 0.000 0.469 78 Y N 0.888 121.145 120.300 -0.070 0.000 2.070 78 Y HA -0.228 4.329 4.550 0.011 0.000 0.280 78 Y C 1.922 177.711 175.900 -0.185 0.000 1.148 78 Y CA 1.525 59.503 58.100 -0.203 0.000 1.125 78 Y CB -0.635 37.591 38.460 -0.391 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.492 79 W N 0.771 122.093 121.300 0.037 0.000 2.358 79 W HA -0.128 4.535 4.660 0.005 0.000 0.303 79 W C 2.421 178.890 176.519 -0.083 0.000 1.208 79 W CA 1.388 58.700 57.345 -0.055 0.000 1.274 79 W CB -0.168 29.338 29.460 0.077 0.000 1.138 79 W HN -0.074 nan 8.180 nan 0.000 0.515 80 K N -0.055 120.448 120.400 0.172 0.000 2.103 80 K HA -0.029 4.293 4.320 0.003 0.000 0.204 80 K C 2.176 178.788 176.600 0.021 0.000 1.052 80 K CA 1.181 57.521 56.287 0.089 0.000 0.945 80 K CB -0.478 32.069 32.500 0.079 0.000 0.722 80 K HN 0.073 nan 8.250 nan 0.000 0.443 81 A N 0.964 123.770 122.820 -0.023 0.000 2.172 81 A HA -0.047 4.275 4.320 0.003 0.000 0.216 81 A C 1.697 179.227 177.584 -0.090 0.000 1.154 81 A CA 0.991 52.997 52.037 -0.053 0.000 0.701 81 A CB -0.299 18.664 19.000 -0.062 0.000 0.789 81 A HN 0.176 nan 8.150 nan 0.000 0.465 82 L N -1.128 120.021 121.223 -0.122 0.000 2.667 82 L HA 0.245 4.587 4.340 0.003 0.000 0.232 82 L C 1.403 178.270 176.870 -0.005 0.000 1.138 82 L CA 0.318 55.095 54.840 -0.105 0.000 0.921 82 L CB -0.016 41.919 42.059 -0.207 0.000 1.180 82 L HN 0.490 nan 8.230 nan 0.000 0.487 83 G N 1.352 110.161 108.800 0.015 0.000 2.305 83 G HA2 -0.253 3.709 3.960 0.003 0.000 0.287 83 G HA3 -0.253 3.709 3.960 0.003 0.000 0.287 83 G C 0.042 174.982 174.900 0.066 0.000 1.036 83 G CA 0.122 45.245 45.100 0.038 0.000 0.887 83 G HN 0.205 nan 8.290 nan 0.000 0.505 84 I N -0.334 120.303 120.570 0.111 0.000 2.603 84 I HA 0.531 4.703 4.170 0.003 0.000 0.300 84 I C 0.412 176.594 176.117 0.108 0.000 1.017 84 I CA -0.954 60.418 61.300 0.120 0.000 1.098 84 I CB 1.875 39.998 38.000 0.205 0.000 1.279 84 I HN 0.118 nan 8.210 nan 0.000 0.437 85 S N 7.170 122.907 115.700 0.061 0.000 2.466 85 S HA 0.515 4.987 4.470 0.003 0.000 0.313 85 S C -2.127 172.451 174.600 -0.036 0.000 1.078 85 S CA -1.041 57.181 58.200 0.036 0.000 1.115 85 S CB 0.036 63.259 63.200 0.038 0.000 1.006 85 S HN 0.441 nan 8.310 nan 0.000 0.487 86 P HA 0.307 nan 4.420 nan 0.000 0.281 86 P C 0.425 177.517 177.300 -0.346 0.000 1.281 86 P CA -0.720 62.234 63.100 -0.244 0.000 0.811 86 P CB 0.666 32.340 31.700 -0.044 0.000 1.154 87 F N 0.266 119.755 119.950 -0.768 0.000 2.179 87 F HA 0.049 4.577 4.527 0.002 0.000 0.292 87 F C 0.994 176.500 175.800 -0.489 0.000 1.089 87 F CA 0.951 58.469 58.000 -0.804 0.000 1.295 87 F CB -0.699 37.628 39.000 -1.121 0.000 1.041 87 F HN 0.290 nan 8.300 nan 0.000 0.487 88 H N 0.495 119.509 119.070 -0.094 0.000 2.511 88 H HA 0.155 4.714 4.556 0.006 0.000 0.346 88 H C 1.242 176.485 175.328 -0.142 0.000 1.128 88 H CA -0.146 55.843 56.048 -0.097 0.000 1.342 88 H CB 0.751 30.627 29.762 0.190 0.000 1.470 88 H HN 0.046 nan 8.280 nan 0.000 0.546 89 E N 1.507 121.612 120.200 -0.158 0.000 2.072 89 E HA -0.070 4.282 4.350 0.003 0.000 0.191 89 E C 0.004 176.502 176.600 -0.169 0.000 0.985 89 E CA 1.248 57.496 56.400 -0.255 0.000 0.801 89 E CB 0.040 29.447 29.700 -0.488 0.000 0.750 89 E HN 0.789 nan 8.360 nan 0.000 0.452 90 H N -3.037 116.065 119.070 0.054 0.000 2.887 90 H HA 0.666 5.224 4.556 0.002 0.000 0.290 90 H C -1.414 173.840 175.328 -0.123 0.000 1.429 90 H CA -0.765 55.273 56.048 -0.017 0.000 1.137 90 H CB 0.737 30.482 29.762 -0.028 0.000 1.824 90 H HN -0.001 nan 8.280 nan 0.000 0.520 91 A N 0.489 123.257 122.820 -0.086 0.000 2.304 91 A HA 0.580 4.902 4.320 0.003 0.000 0.314 91 A C -0.876 176.631 177.584 -0.128 0.000 1.187 91 A CA -0.760 51.018 52.037 -0.431 0.000 0.810 91 A CB 0.560 18.899 19.000 -1.101 0.000 1.183 91 A HN 0.615 nan 8.150 nan 0.000 0.487 92 E N 1.167 121.371 120.200 0.006 0.000 2.183 92 E HA 0.547 4.899 4.350 0.003 0.000 0.271 92 E C -1.256 175.377 176.600 0.055 0.000 0.919 92 E CA -0.786 55.611 56.400 -0.004 0.000 0.781 92 E CB 2.457 32.145 29.700 -0.021 0.000 1.140 92 E HN 0.331 nan 8.360 nan 0.000 0.402 93 V N 3.406 123.362 119.914 0.070 0.000 2.443 93 V HA 0.301 4.423 4.120 0.003 0.000 0.293 93 V C -0.604 175.640 176.094 0.250 0.000 1.021 93 V CA -0.774 61.626 62.300 0.165 0.000 0.848 93 V CB 1.684 33.604 31.823 0.161 0.000 0.998 93 V HN 0.418 nan 8.190 nan 0.000 0.424 94 V N 6.599 126.665 119.914 0.253 0.000 2.487 94 V HA 0.745 4.867 4.120 0.003 0.000 0.298 94 V C -0.650 175.651 176.094 0.345 0.000 1.028 94 V CA -0.563 61.860 62.300 0.206 0.000 0.860 94 V CB 1.417 33.321 31.823 0.135 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 0.861 120.884 119.950 0.121 0.000 2.678 95 F HA 0.682 5.217 4.527 0.013 0.000 0.308 95 F C -0.378 175.484 175.800 0.102 0.000 1.118 95 F CA -0.894 57.162 58.000 0.094 0.000 0.959 95 F CB 1.053 40.087 39.000 0.057 0.000 1.305 95 F HN 0.258 nan 8.300 nan 0.000 0.443 96 T N 2.400 117.065 114.554 0.184 0.000 2.851 96 T HA 0.657 5.009 4.350 0.003 0.000 0.298 96 T C -0.052 174.751 174.700 0.171 0.000 0.977 96 T CA 0.228 62.382 62.100 0.091 0.000 1.126 96 T CB 0.867 69.784 68.868 0.081 0.000 0.916 96 T HN 0.933 nan 8.240 nan 0.000 0.529 97 A N 3.472 126.315 122.820 0.038 0.000 2.374 97 A HA 0.687 5.009 4.320 0.003 0.000 0.317 97 A C 0.545 178.094 177.584 -0.059 0.000 1.094 97 A CA -0.894 51.099 52.037 -0.072 0.000 0.765 97 A CB 0.564 19.216 19.000 -0.580 0.000 1.268 97 A HN 0.822 nan 8.150 nan 0.000 0.438 98 N N 0.675 119.431 118.700 0.094 0.000 2.741 98 N HA -0.171 4.571 4.740 0.003 0.000 0.250 98 N C 0.205 175.729 175.510 0.022 0.000 1.115 98 N CA 1.315 54.384 53.050 0.032 0.000 0.724 98 N CB -0.794 37.609 38.487 -0.139 0.000 1.090 98 N HN 0.931 nan 8.380 nan 0.000 0.558 99 D N -1.025 119.406 120.400 0.053 0.000 2.355 99 D HA 0.030 4.672 4.640 0.003 0.000 0.218 99 D C 0.341 176.660 176.300 0.032 0.000 1.004 99 D CA 0.351 54.369 54.000 0.030 0.000 0.880 99 D CB -0.156 40.662 40.800 0.031 0.000 0.911 99 D HN 0.135 nan 8.370 nan 0.000 0.528 100 S N 0.089 115.815 115.700 0.043 0.000 2.562 100 S HA 0.567 5.039 4.470 0.003 0.000 0.246 100 S C 0.680 175.294 174.600 0.025 0.000 1.056 100 S CA -0.191 58.026 58.200 0.029 0.000 1.042 100 S CB 0.501 63.718 63.200 0.029 0.000 0.822 100 S HN 0.725 nan 8.310 nan 0.000 0.465 101 G N 2.768 111.582 108.800 0.024 0.000 2.661 101 G HA2 -0.092 3.870 3.960 0.003 0.000 0.685 101 G HA3 -0.092 3.870 3.960 0.003 0.000 0.685 101 G C -3.431 171.488 174.900 0.032 0.000 1.298 101 G CA -1.384 43.730 45.100 0.022 0.000 0.855 101 G HN 0.126 nan 8.290 nan 0.000 0.560 102 P HA 0.329 nan 4.420 nan 0.000 0.263 102 P C -0.203 177.124 177.300 0.046 0.000 1.195 102 P CA 0.270 63.406 63.100 0.060 0.000 0.762 102 P CB 0.638 32.378 31.700 0.066 0.000 0.799 103 R N 2.808 123.349 120.500 0.068 0.000 2.888 103 R HA 0.514 4.856 4.340 0.003 0.000 0.266 103 R C 0.391 176.639 176.300 -0.087 0.000 1.020 103 R CA -1.026 55.005 56.100 -0.114 0.000 0.963 103 R CB 1.702 31.776 30.300 -0.376 0.000 1.197 103 R HN 0.457 nan 8.270 nan 0.000 0.481 104 R N 1.172 121.542 120.500 -0.216 0.000 2.407 104 R HA 0.417 4.759 4.340 0.003 0.000 0.303 104 R C -0.823 175.299 176.300 -0.296 0.000 0.981 104 R CA -0.482 55.559 56.100 -0.098 0.000 0.905 104 R CB 1.100 31.370 30.300 -0.050 0.000 1.099 104 R HN 0.451 nan 8.270 nan 0.000 0.459 105 Y N 0.101 120.421 120.300 0.033 0.000 2.350 105 Y HA 0.261 4.811 4.550 -0.001 0.000 0.338 105 Y C 0.164 176.007 175.900 -0.095 0.000 0.961 105 Y CA -0.633 57.445 58.100 -0.037 0.000 1.100 105 Y CB 2.495 40.948 38.460 -0.011 0.000 1.179 105 Y HN 0.394 nan 8.280 nan 0.000 0.454 106 T N 5.280 119.837 114.554 0.004 0.000 2.758 106 T HA 0.483 4.835 4.350 0.003 0.000 0.285 106 T C -0.494 174.166 174.700 -0.067 0.000 0.981 106 T CA -0.494 61.577 62.100 -0.048 0.000 0.965 106 T CB 0.332 69.163 68.868 -0.061 0.000 0.927 106 T HN 0.252 nan 8.240 nan 0.000 0.448 107 I N 3.503 124.023 120.570 -0.083 0.000 2.328 107 I HA 0.535 4.707 4.170 0.003 0.000 0.287 107 I C 0.434 176.508 176.117 -0.071 0.000 1.012 107 I CA -1.007 60.237 61.300 -0.094 0.000 1.195 107 I CB 0.477 38.423 38.000 -0.089 0.000 1.350 107 I HN 0.640 nan 8.210 nan 0.000 0.464 108 A N 5.612 128.400 122.820 -0.053 0.000 2.324 108 A HA 0.930 5.252 4.320 0.003 0.000 0.330 108 A C -0.326 177.247 177.584 -0.018 0.000 1.165 108 A CA -0.485 51.528 52.037 -0.040 0.000 0.813 108 A CB 1.372 20.355 19.000 -0.029 0.000 1.197 108 A HN 0.802 nan 8.150 nan 0.000 0.484 109 A N 1.415 124.221 122.820 -0.024 0.000 2.393 109 A HA 0.674 4.996 4.320 0.003 0.000 0.306 109 A C -1.331 176.264 177.584 0.018 0.000 1.050 109 A CA -0.423 51.619 52.037 0.009 0.000 0.724 109 A CB 1.228 20.203 19.000 -0.042 0.000 1.248 109 A HN 1.613 nan 8.150 nan 0.000 0.424 110 L N 3.026 124.299 121.223 0.083 0.000 2.325 110 L HA 0.721 5.063 4.340 0.003 0.000 0.281 110 L C -1.337 175.646 176.870 0.188 0.000 1.004 110 L CA -0.268 54.632 54.840 0.099 0.000 0.823 110 L CB 1.008 43.123 42.059 0.094 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.380 125.735 121.223 0.221 0.000 2.329 111 L HA 0.705 5.047 4.340 0.003 0.000 0.279 111 L C -0.178 177.056 176.870 0.607 0.000 1.014 111 L CA -0.413 54.677 54.840 0.417 0.000 0.814 111 L CB 1.880 44.148 42.059 0.348 0.000 1.257 111 L HN 0.645 nan 8.230 nan 0.000 0.424 112 S N 1.782 117.799 115.700 0.528 0.000 2.599 112 S HA 0.436 4.908 4.470 0.003 0.000 0.287 112 S C -2.074 172.455 174.600 -0.117 0.000 1.105 112 S CA -1.016 57.328 58.200 0.239 0.000 0.899 112 S CB 2.367 65.652 63.200 0.141 0.000 1.100 112 S HN 0.360 nan 8.310 nan 0.000 0.482 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.037 177.210 177.300 -0.212 0.000 1.150 113 P CA 1.464 64.080 63.100 -0.807 0.000 0.843 113 P CB 0.044 31.438 31.700 -0.509 0.000 0.787 114 Y N -2.119 118.128 120.300 -0.087 0.000 2.660 114 Y HA 0.457 5.009 4.550 0.002 0.000 0.254 114 Y C 0.637 176.630 175.900 0.155 0.000 1.176 114 Y CA -0.116 57.984 58.100 0.000 0.000 1.195 114 Y CB 0.639 39.004 38.460 -0.159 0.000 1.190 114 Y HN -0.181 nan 8.280 nan 0.000 0.535 115 S N 0.100 116.018 115.700 0.363 0.000 2.543 115 S HA 0.641 5.113 4.470 0.003 0.000 0.274 115 S C -1.851 172.908 174.600 0.265 0.000 1.149 115 S CA -0.510 57.842 58.200 0.254 0.000 0.866 115 S CB 0.745 64.014 63.200 0.115 0.000 1.111 115 S HN 0.193 nan 8.310 nan 0.000 0.457 116 Y N 0.176 120.514 120.300 0.064 0.000 2.571 116 Y HA 0.826 5.376 4.550 -0.000 0.000 0.341 116 Y C -0.672 175.240 175.900 0.021 0.000 1.076 116 Y CA -0.818 57.312 58.100 0.049 0.000 1.029 116 Y CB 1.034 39.508 38.460 0.024 0.000 1.308 116 Y HN 0.676 nan 8.280 nan 0.000 0.461 117 S N 0.883 116.697 115.700 0.190 0.000 2.536 117 S HA 0.828 5.300 4.470 0.003 0.000 0.298 117 S C -0.952 173.762 174.600 0.189 0.000 1.083 117 S CA -0.551 57.716 58.200 0.111 0.000 0.995 117 S CB 2.019 65.251 63.200 0.053 0.000 1.058 117 S HN 1.063 nan 8.310 nan 0.000 0.488 118 T N 0.684 115.324 114.554 0.144 0.000 2.909 118 T HA 0.729 5.081 4.350 0.003 0.000 0.299 118 T C -1.035 173.697 174.700 0.053 0.000 1.073 118 T CA -0.250 61.917 62.100 0.112 0.000 0.999 118 T CB 1.946 70.900 68.868 0.143 0.000 1.098 118 T HN 0.904 nan 8.240 nan 0.000 0.477 119 T N 1.347 115.914 114.554 0.021 0.000 2.864 119 T HA 0.789 5.141 4.350 0.003 0.000 0.299 119 T C -1.636 173.043 174.700 -0.035 0.000 1.166 119 T CA -0.288 61.810 62.100 -0.002 0.000 1.007 119 T CB 1.379 70.247 68.868 -0.000 0.000 1.219 119 T HN 0.961 nan 8.240 nan 0.000 0.506 120 A N 1.921 124.712 122.820 -0.047 0.000 2.355 120 A HA 0.779 5.101 4.320 0.003 0.000 0.317 120 A C -1.147 176.404 177.584 -0.054 0.000 1.094 120 A CA -0.538 51.453 52.037 -0.077 0.000 0.764 120 A CB 1.497 20.429 19.000 -0.114 0.000 1.230 120 A HN 0.700 nan 8.150 nan 0.000 0.448 121 V N 2.853 122.731 119.914 -0.060 0.000 2.378 121 V HA 0.446 4.568 4.120 0.003 0.000 0.288 121 V C -0.530 175.502 176.094 -0.103 0.000 1.016 121 V CA -0.457 61.804 62.300 -0.065 0.000 0.840 121 V CB 1.287 33.078 31.823 -0.053 0.000 0.994 121 V HN 0.628 nan 8.190 nan 0.000 0.431 122 V N 4.646 124.481 119.914 -0.132 0.000 2.378 122 V HA 0.652 4.774 4.120 0.003 0.000 0.288 122 V C 0.270 176.240 176.094 -0.207 0.000 1.016 122 V CA -0.325 61.819 62.300 -0.260 0.000 0.840 122 V CB 1.918 33.585 31.823 -0.260 0.000 0.994 122 V HN 1.000 nan 8.190 nan 0.000 0.431 123 T N 0.742 115.159 114.554 -0.227 0.000 2.908 123 T HA 0.527 4.879 4.350 0.003 0.000 0.290 123 T C -0.587 174.030 174.700 -0.139 0.000 1.034 123 T CA -0.838 61.178 62.100 -0.140 0.000 1.010 123 T CB 2.082 70.895 68.868 -0.093 0.000 1.068 123 T HN 0.414 nan 8.240 nan 0.000 0.481 124 N N 3.104 121.752 118.700 -0.086 0.000 2.469 124 N HA 0.422 5.164 4.740 0.003 0.000 0.253 124 N C -1.862 173.626 175.510 -0.038 0.000 0.970 124 N CA -1.532 51.480 53.050 -0.063 0.000 0.940 124 N CB 0.587 39.046 38.487 -0.045 0.000 1.128 124 N HN 0.649 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 63.094 63.100 -0.010 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726