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 2h4e_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 0.000 177.234 177.300 -0.110 0.000 1.155 11 P CA 0.000 63.114 63.100 0.023 0.000 0.800 11 P CB 0.000 31.728 31.700 0.046 0.000 0.726 12 L N 1.351 122.416 121.223 -0.264 0.000 2.476 12 L HA 0.778 5.120 4.340 0.003 0.000 0.269 12 L C -1.243 175.505 176.870 -0.202 0.000 0.965 12 L CA -0.331 54.321 54.840 -0.314 0.000 0.845 12 L CB 2.252 43.906 42.059 -0.676 0.000 1.259 12 L HN 0.069 nan 8.230 nan 0.000 0.403 13 M N 4.993 124.496 119.600 -0.161 0.000 2.518 13 M HA 0.673 5.154 4.480 0.003 0.000 0.300 13 M C -1.889 174.298 176.300 -0.188 0.000 1.175 13 M CA -0.642 54.532 55.300 -0.209 0.000 0.890 13 M CB 2.336 34.800 32.600 -0.226 0.000 1.710 13 M HN 0.374 nan 8.290 nan 0.000 0.453 14 V N 3.808 123.592 119.914 -0.216 0.000 2.540 14 V HA 0.571 4.693 4.120 0.003 0.000 0.302 14 V C -0.609 175.376 176.094 -0.182 0.000 1.035 14 V CA -0.832 61.369 62.300 -0.166 0.000 0.873 14 V CB 2.067 33.807 31.823 -0.137 0.000 0.992 14 V HN 0.816 nan 8.190 nan 0.000 0.428 15 K N 3.262 123.578 120.400 -0.141 0.000 2.397 15 K HA 0.809 5.130 4.320 0.003 0.000 0.253 15 K C -1.909 174.624 176.600 -0.112 0.000 0.932 15 K CA -0.455 55.757 56.287 -0.125 0.000 0.795 15 K CB 2.238 34.679 32.500 -0.098 0.000 1.159 15 K HN 0.500 nan 8.250 nan 0.000 0.424 16 V N 5.370 125.207 119.914 -0.128 0.000 2.588 16 V HA 0.501 4.623 4.120 0.003 0.000 0.304 16 V C -0.558 175.449 176.094 -0.145 0.000 1.042 16 V CA -0.920 61.287 62.300 -0.155 0.000 0.877 16 V CB 1.678 33.359 31.823 -0.237 0.000 0.996 16 V HN 0.699 nan 8.190 nan 0.000 0.425 17 L N 2.910 124.067 121.223 -0.110 0.000 2.333 17 L HA 0.653 4.995 4.340 0.003 0.000 0.269 17 L C -0.831 176.008 176.870 -0.051 0.000 1.010 17 L CA -0.576 54.225 54.840 -0.064 0.000 0.818 17 L CB 2.284 44.337 42.059 -0.010 0.000 1.306 17 L HN 0.591 nan 8.230 nan 0.000 0.430 18 D N 1.205 121.606 120.400 0.002 0.000 2.392 18 D HA 0.356 4.997 4.640 0.003 0.000 0.228 18 D C 0.401 176.817 176.300 0.194 0.000 1.074 18 D CA -0.341 53.727 54.000 0.112 0.000 0.838 18 D CB 2.202 43.082 40.800 0.133 0.000 1.067 18 D HN 0.600 nan 8.370 nan 0.000 0.511 19 A N 3.311 126.288 122.820 0.262 0.000 2.167 19 A HA 0.019 4.341 4.320 0.003 0.000 0.214 19 A C 1.887 179.596 177.584 0.208 0.000 1.151 19 A CA 0.548 52.708 52.037 0.205 0.000 0.735 19 A CB 0.125 19.239 19.000 0.190 0.000 0.802 19 A HN 0.482 nan 8.150 nan 0.000 0.467 20 V N -0.281 119.816 119.914 0.304 0.000 2.379 20 V HA -0.110 4.012 4.120 0.003 0.000 0.243 20 V C 2.381 178.590 176.094 0.191 0.000 1.035 20 V CA 1.767 64.211 62.300 0.240 0.000 1.035 20 V CB -0.578 31.432 31.823 0.312 0.000 0.673 20 V HN 0.525 nan 8.190 nan 0.000 0.457 21 R N 0.247 120.877 120.500 0.215 0.000 2.254 21 R HA 0.272 4.614 4.340 0.003 0.000 0.195 21 R C 1.349 177.714 176.300 0.109 0.000 0.957 21 R CA 0.644 56.832 56.100 0.148 0.000 1.024 21 R CB 0.122 30.511 30.300 0.148 0.000 0.952 21 R HN 0.529 nan 8.270 nan 0.000 0.484 22 G N 2.274 111.141 108.800 0.113 0.000 2.353 22 G HA2 -0.272 3.689 3.960 0.003 0.000 0.294 22 G HA3 -0.272 3.689 3.960 0.003 0.000 0.294 22 G C -0.195 174.744 174.900 0.065 0.000 1.077 22 G CA 0.524 45.672 45.100 0.080 0.000 1.098 22 G HN 0.451 nan 8.290 nan 0.000 0.511 23 S N -1.038 114.702 115.700 0.068 0.000 2.596 23 S HA 0.886 5.358 4.470 0.003 0.000 0.270 23 S C -2.918 171.700 174.600 0.030 0.000 1.155 23 S CA -1.195 57.036 58.200 0.050 0.000 0.827 23 S CB 3.147 66.385 63.200 0.064 0.000 1.130 23 S HN 0.266 nan 8.310 nan 0.000 0.467 24 P HA 0.277 nan 4.420 nan 0.000 0.267 24 P C -0.715 176.564 177.300 -0.035 0.000 1.200 24 P CA 0.005 63.093 63.100 -0.020 0.000 0.772 24 P CB 0.163 31.855 31.700 -0.014 0.000 0.855 25 A N 4.320 127.057 122.820 -0.138 0.000 2.316 25 A HA 0.427 4.749 4.320 0.003 0.000 0.311 25 A C 0.320 177.800 177.584 -0.173 0.000 1.339 25 A CA -0.567 51.293 52.037 -0.295 0.000 0.960 25 A CB -0.746 17.799 19.000 -0.758 0.000 1.152 25 A HN 0.449 nan 8.150 nan 0.000 0.547 26 I N 2.120 122.710 120.570 0.034 0.000 2.428 26 I HA 0.228 4.399 4.170 0.003 0.000 0.296 26 I C 0.833 176.992 176.117 0.071 0.000 0.985 26 I CA -0.357 60.964 61.300 0.035 0.000 1.260 26 I CB 1.122 39.150 38.000 0.047 0.000 1.389 26 I HN 0.818 nan 8.210 nan 0.000 0.484 27 N N 3.186 121.895 118.700 0.014 0.000 2.747 27 N HA -0.151 4.590 4.740 0.003 0.000 0.249 27 N C -0.970 174.557 175.510 0.027 0.000 1.107 27 N CA 0.333 53.394 53.050 0.017 0.000 0.707 27 N CB -0.796 37.708 38.487 0.030 0.000 1.054 27 N HN 0.314 nan 8.380 nan 0.000 0.555 28 V N 0.536 120.430 119.914 -0.032 0.000 2.461 28 V HA 0.629 4.751 4.120 0.003 0.000 0.275 28 V C 1.168 177.222 176.094 -0.066 0.000 1.047 28 V CA -0.331 61.929 62.300 -0.067 0.000 0.955 28 V CB 1.062 32.744 31.823 -0.234 0.000 0.988 28 V HN 0.432 nan 8.190 nan 0.000 0.471 29 A N 5.427 128.231 122.820 -0.027 0.000 2.440 29 A HA 0.602 4.924 4.320 0.003 0.000 0.251 29 A C -0.338 177.218 177.584 -0.047 0.000 1.089 29 A CA -0.157 51.855 52.037 -0.042 0.000 0.779 29 A CB 0.393 19.421 19.000 0.046 0.000 1.022 29 A HN 0.724 nan 8.150 nan 0.000 0.492 30 V N 4.623 124.444 119.914 -0.155 0.000 2.577 30 V HA 0.375 4.497 4.120 0.003 0.000 0.303 30 V C -0.619 175.309 176.094 -0.277 0.000 1.042 30 V CA -0.570 61.654 62.300 -0.126 0.000 0.872 30 V CB 1.644 33.389 31.823 -0.129 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 3.004 122.003 119.070 -0.119 0.000 2.547 31 H HA 0.621 5.178 4.556 0.002 0.000 0.342 31 H C -1.097 174.048 175.328 -0.305 0.000 1.048 31 H CA -0.486 55.410 56.048 -0.253 0.000 1.204 31 H CB 2.541 32.157 29.762 -0.244 0.000 1.493 31 H HN 0.408 nan 8.280 nan 0.000 0.511 32 V N 4.738 124.483 119.914 -0.282 0.000 2.513 32 V HA 0.355 4.477 4.120 0.003 0.000 0.299 32 V C -0.505 175.419 176.094 -0.283 0.000 1.035 32 V CA -0.590 61.650 62.300 -0.100 0.000 0.889 32 V CB 1.065 32.976 31.823 0.147 0.000 0.988 32 V HN 0.477 nan 8.190 nan 0.000 0.440 33 F N 2.610 122.675 119.950 0.191 0.000 2.577 33 F HA 0.720 5.249 4.527 0.002 0.000 0.318 33 F C 0.133 176.071 175.800 0.231 0.000 1.065 33 F CA -0.802 57.342 58.000 0.239 0.000 0.929 33 F CB 1.965 41.060 39.000 0.158 0.000 1.237 33 F HN 0.309 nan 8.300 nan 0.000 0.468 34 R N 1.799 122.507 120.500 0.347 0.000 2.562 34 R HA 0.394 4.736 4.340 0.003 0.000 0.298 34 R C -0.933 175.364 176.300 -0.004 0.000 0.961 34 R CA -0.905 55.121 56.100 -0.122 0.000 0.881 34 R CB 1.559 31.595 30.300 -0.440 0.000 1.159 34 R HN 0.711 nan 8.270 nan 0.000 0.450 35 K N 2.520 122.749 120.400 -0.285 0.000 2.379 35 K HA 0.246 4.568 4.320 0.003 0.000 0.284 35 K C -0.585 175.787 176.600 -0.380 0.000 1.044 35 K CA -0.075 55.843 56.287 -0.615 0.000 0.974 35 K CB 1.051 32.993 32.500 -0.929 0.000 0.962 35 K HN 0.661 nan 8.250 nan 0.000 0.474 36 A N 3.171 125.805 122.820 -0.310 0.000 2.246 36 A HA 0.466 4.787 4.320 0.003 0.000 0.291 36 A C 1.080 178.542 177.584 -0.203 0.000 1.103 36 A CA 0.267 52.188 52.037 -0.194 0.000 0.844 36 A CB 0.645 19.573 19.000 -0.121 0.000 1.136 36 A HN 0.915 nan 8.150 nan 0.000 0.500 37 A N 0.063 122.798 122.820 -0.141 0.000 1.978 37 A HA -0.141 4.181 4.320 0.003 0.000 0.220 37 A C 1.281 178.789 177.584 -0.127 0.000 1.170 37 A CA 2.116 54.079 52.037 -0.124 0.000 0.636 37 A CB -0.634 18.314 19.000 -0.086 0.000 0.810 37 A HN 0.867 nan 8.150 nan 0.000 0.448 38 D N -2.196 118.128 120.400 -0.125 0.000 2.325 38 D HA 0.097 4.738 4.640 0.003 0.000 0.225 38 D C -0.260 175.946 176.300 -0.157 0.000 1.096 38 D CA 0.576 54.506 54.000 -0.116 0.000 0.844 38 D CB -0.227 40.522 40.800 -0.085 0.000 0.925 38 D HN 0.302 nan 8.370 nan 0.000 0.513 39 D N -0.542 119.720 120.400 -0.229 0.000 3.006 39 D HA -0.150 4.491 4.640 0.003 0.000 0.205 39 D C -0.063 175.981 176.300 -0.428 0.000 1.075 39 D CA 1.446 55.250 54.000 -0.328 0.000 1.000 39 D CB -1.942 38.718 40.800 -0.233 0.000 1.097 39 D HN 0.581 nan 8.370 nan 0.000 0.426 40 T N -2.788 111.574 114.554 -0.320 0.000 2.882 40 T HA 0.431 4.783 4.350 0.003 0.000 0.287 40 T C 0.220 174.709 174.700 -0.351 0.000 1.014 40 T CA -0.534 61.406 62.100 -0.267 0.000 1.049 40 T CB 1.018 69.824 68.868 -0.102 0.000 1.001 40 T HN 0.163 nan 8.240 nan 0.000 0.525 41 W N 1.238 122.492 121.300 -0.076 0.000 2.316 41 W HA 0.404 5.065 4.660 0.001 0.000 0.308 41 W C 0.406 176.973 176.519 0.081 0.000 1.106 41 W CA -0.731 56.581 57.345 -0.054 0.000 1.262 41 W CB 0.703 30.018 29.460 -0.242 0.000 1.233 41 W HN 0.640 nan 8.180 nan 0.000 0.447 42 E N 4.690 125.123 120.200 0.388 0.000 2.175 42 E HA 0.248 4.600 4.350 0.003 0.000 0.278 42 E C -2.215 174.675 176.600 0.483 0.000 0.969 42 E CA -2.091 54.518 56.400 0.349 0.000 0.796 42 E CB 1.125 30.941 29.700 0.194 0.000 1.104 42 E HN -0.055 nan 8.360 nan 0.000 0.395 43 P HA -0.106 nan 4.420 nan 0.000 0.264 43 P C -0.737 176.674 177.300 0.185 0.000 1.183 43 P CA 0.560 63.763 63.100 0.171 0.000 0.763 43 P CB 0.291 32.062 31.700 0.119 0.000 0.807 44 F N 3.144 123.056 119.950 -0.065 0.000 2.531 44 F HA 0.588 5.117 4.527 0.003 0.000 0.273 44 F C 0.031 175.818 175.800 -0.022 0.000 0.960 44 F CA 0.572 58.588 58.000 0.028 0.000 1.207 44 F CB 0.428 39.519 39.000 0.153 0.000 1.012 44 F HN 0.385 nan 8.300 nan 0.000 0.738 45 A N -0.241 122.536 122.820 -0.071 0.000 2.597 45 A HA 0.669 4.990 4.320 0.003 0.000 0.292 45 A C -1.092 176.385 177.584 -0.177 0.000 1.057 45 A CA 0.099 52.032 52.037 -0.172 0.000 0.674 45 A CB 0.616 19.528 19.000 -0.147 0.000 1.278 45 A HN 0.586 nan 8.150 nan 0.000 0.416 46 S N -0.743 114.830 115.700 -0.212 0.000 2.611 46 S HA 0.979 5.451 4.470 0.003 0.000 0.268 46 S C -0.197 174.253 174.600 -0.250 0.000 1.156 46 S CA 0.013 58.030 58.200 -0.306 0.000 0.817 46 S CB 1.008 63.907 63.200 -0.502 0.000 1.122 46 S HN 2.722 nan 8.310 nan 0.000 0.466 47 G N 0.163 108.796 108.800 -0.278 0.000 2.340 47 G HA2 0.545 4.507 3.960 0.003 0.000 0.299 47 G HA3 0.545 4.507 3.960 0.003 0.000 0.299 47 G C -2.409 172.387 174.900 -0.173 0.000 1.291 47 G CA -0.888 44.100 45.100 -0.187 0.000 0.841 47 G HN 0.636 nan 8.290 nan 0.000 0.500 48 K N 0.891 121.222 120.400 -0.115 0.000 2.316 48 K HA 0.580 4.902 4.320 0.003 0.000 0.251 48 K C 0.136 176.689 176.600 -0.078 0.000 0.934 48 K CA -0.545 55.688 56.287 -0.090 0.000 0.802 48 K CB 1.900 34.365 32.500 -0.059 0.000 1.171 48 K HN 0.908 nan 8.250 nan 0.000 0.426 49 T N -1.006 113.497 114.554 -0.084 0.000 2.932 49 T HA 0.081 4.433 4.350 0.003 0.000 0.312 49 T C 0.935 175.608 174.700 -0.045 0.000 1.071 49 T CA -0.495 61.557 62.100 -0.079 0.000 1.128 49 T CB 0.538 69.341 68.868 -0.109 0.000 0.984 49 T HN 0.565 nan 8.240 nan 0.000 0.549 50 S N 1.383 117.069 115.700 -0.025 0.000 2.652 50 S HA 0.224 4.696 4.470 0.003 0.000 0.267 50 S C 1.099 175.696 174.600 -0.005 0.000 1.201 50 S CA -0.751 57.447 58.200 -0.004 0.000 0.996 50 S CB 0.296 63.510 63.200 0.023 0.000 1.054 50 S HN 0.797 nan 8.310 nan 0.000 0.561 51 E N 0.395 120.596 120.200 0.002 0.000 2.333 51 E HA -0.109 4.243 4.350 0.003 0.000 0.198 51 E C 1.674 178.276 176.600 0.004 0.000 1.007 51 E CA 1.198 57.600 56.400 0.004 0.000 0.845 51 E CB -0.182 29.521 29.700 0.004 0.000 0.766 51 E HN 0.751 nan 8.360 nan 0.000 0.507 52 S N -1.356 114.348 115.700 0.007 0.000 2.575 52 S HA 0.186 4.658 4.470 0.003 0.000 0.215 52 S C 1.458 176.053 174.600 -0.009 0.000 0.966 52 S CA 0.289 58.494 58.200 0.008 0.000 0.911 52 S CB 0.681 63.897 63.200 0.027 0.000 0.780 52 S HN 0.305 nan 8.310 nan 0.000 0.514 53 G N 0.588 109.371 108.800 -0.028 0.000 2.148 53 G HA2 -0.233 3.728 3.960 0.003 0.000 0.254 53 G HA3 -0.233 3.728 3.960 0.003 0.000 0.254 53 G C -0.289 174.561 174.900 -0.084 0.000 0.981 53 G CA 0.302 45.361 45.100 -0.068 0.000 0.670 53 G HN 0.627 nan 8.290 nan 0.000 0.528 54 E N -1.005 119.161 120.200 -0.058 0.000 2.221 54 E HA 0.703 5.054 4.350 0.003 0.000 0.268 54 E C -0.891 175.632 176.600 -0.127 0.000 0.933 54 E CA -1.100 55.230 56.400 -0.118 0.000 0.809 54 E CB 2.211 31.869 29.700 -0.070 0.000 1.190 54 E HN 0.188 nan 8.360 nan 0.000 0.406 55 L N 2.848 123.921 121.223 -0.250 0.000 2.415 55 L HA 0.295 4.637 4.340 0.003 0.000 0.268 55 L C -1.299 175.396 176.870 -0.292 0.000 0.984 55 L CA -0.308 54.421 54.840 -0.186 0.000 0.853 55 L CB 0.686 42.653 42.059 -0.155 0.000 1.215 55 L HN 0.556 nan 8.230 nan 0.000 0.419 56 H N 3.198 122.225 119.070 -0.071 0.000 2.595 56 H HA 0.558 5.115 4.556 0.003 0.000 0.346 56 H C 0.752 176.035 175.328 -0.075 0.000 1.181 56 H CA 0.022 56.029 56.048 -0.069 0.000 1.242 56 H CB 1.916 31.645 29.762 -0.056 0.000 1.652 56 H HN 0.797 nan 8.280 nan 0.000 0.548 57 G N 1.092 109.924 108.800 0.054 0.000 2.147 57 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 57 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 57 G C 1.106 175.972 174.900 -0.055 0.000 1.005 57 G CA 0.545 45.642 45.100 -0.005 0.000 0.713 57 G HN 0.549 nan 8.290 nan 0.000 0.515 58 L N -1.019 120.155 121.223 -0.082 0.000 2.046 58 L HA 0.135 4.477 4.340 0.003 0.000 0.208 58 L C 1.821 178.618 176.870 -0.123 0.000 1.077 58 L CA 2.143 56.917 54.840 -0.109 0.000 0.747 58 L CB -0.176 41.816 42.059 -0.112 0.000 0.896 58 L HN 0.495 nan 8.230 nan 0.000 0.432 59 T N -2.490 112.001 114.554 -0.105 0.000 2.681 59 T HA 0.453 4.804 4.350 0.003 0.000 0.296 59 T C -0.843 173.840 174.700 -0.029 0.000 1.157 59 T CA -0.147 61.907 62.100 -0.077 0.000 1.025 59 T CB 1.672 70.567 68.868 0.046 0.000 1.441 59 T HN 0.191 nan 8.240 nan 0.000 0.504 60 T N -0.994 113.584 114.554 0.039 0.000 2.916 60 T HA 0.551 4.902 4.350 0.003 0.000 0.292 60 T C 0.848 175.633 174.700 0.142 0.000 1.064 60 T CA -0.686 61.451 62.100 0.062 0.000 1.011 60 T CB 1.652 70.547 68.868 0.045 0.000 1.152 60 T HN 0.626 nan 8.240 nan 0.000 0.510 61 E N 0.268 120.545 120.200 0.128 0.000 2.085 61 E HA -0.217 4.135 4.350 0.003 0.000 0.194 61 E C 1.880 178.584 176.600 0.174 0.000 0.994 61 E CA 1.559 58.061 56.400 0.169 0.000 0.801 61 E CB -0.028 29.745 29.700 0.122 0.000 0.743 61 E HN 0.894 nan 8.360 nan 0.000 0.453 62 E N 1.069 121.347 120.200 0.129 0.000 2.085 62 E HA -0.246 4.106 4.350 0.003 0.000 0.194 62 E C 1.677 178.371 176.600 0.158 0.000 0.994 62 E CA 1.404 57.873 56.400 0.116 0.000 0.801 62 E CB 0.094 29.842 29.700 0.079 0.000 0.743 62 E HN 0.251 nan 8.360 nan 0.000 0.453 63 E N -0.731 119.588 120.200 0.200 0.000 2.230 63 E HA -0.055 4.296 4.350 0.003 0.000 0.192 63 E C 0.103 176.998 176.600 0.492 0.000 0.987 63 E CA -0.046 56.522 56.400 0.279 0.000 0.841 63 E CB 0.072 29.885 29.700 0.188 0.000 0.783 63 E HN 0.171 nan 8.360 nan 0.000 0.481 64 F N 2.721 122.830 119.950 0.266 0.000 2.640 64 F HA 0.109 4.637 4.527 0.002 0.000 0.354 64 F C 0.196 176.077 175.800 0.136 0.000 1.213 64 F CA -1.215 56.912 58.000 0.212 0.000 1.314 64 F CB -0.318 38.736 39.000 0.091 0.000 1.679 64 F HN -0.304 nan 8.300 nan 0.000 0.622 65 V N 0.300 120.240 119.914 0.043 0.000 3.214 65 V HA 0.352 4.473 4.120 0.003 0.000 0.306 65 V C 0.502 176.501 176.094 -0.159 0.000 1.078 65 V CA -1.115 61.161 62.300 -0.040 0.000 1.077 65 V CB 0.635 32.477 31.823 0.030 0.000 1.121 65 V HN 0.432 nan 8.190 nan 0.000 0.468 66 E N 0.903 121.036 120.200 -0.112 0.000 2.437 66 E HA 0.473 4.825 4.350 0.003 0.000 0.263 66 E C 0.361 176.893 176.600 -0.115 0.000 1.030 66 E CA 0.991 57.328 56.400 -0.105 0.000 0.934 66 E CB 0.577 30.246 29.700 -0.052 0.000 0.943 66 E HN 1.239 nan 8.360 nan 0.000 0.444 67 G N 1.136 109.859 108.800 -0.128 0.000 2.341 67 G HA2 0.189 4.150 3.960 0.003 0.000 0.293 67 G HA3 0.189 4.150 3.960 0.003 0.000 0.293 67 G C -1.385 173.329 174.900 -0.311 0.000 1.298 67 G CA -1.077 43.858 45.100 -0.276 0.000 0.868 67 G HN 0.385 nan 8.290 nan 0.000 0.540 68 I N 0.694 121.013 120.570 -0.418 0.000 2.336 68 I HA 0.497 4.668 4.170 0.003 0.000 0.292 68 I C -0.811 175.056 176.117 -0.416 0.000 0.991 68 I CA -0.630 60.497 61.300 -0.288 0.000 1.227 68 I CB 1.284 39.197 38.000 -0.146 0.000 1.366 68 I HN 0.405 nan 8.210 nan 0.000 0.466 69 Y N 4.763 124.852 120.300 -0.352 0.000 2.524 69 Y HA 0.505 5.056 4.550 0.002 0.000 0.344 69 Y C -0.065 175.648 175.900 -0.311 0.000 1.012 69 Y CA -0.868 57.027 58.100 -0.342 0.000 1.068 69 Y CB 1.951 39.974 38.460 -0.729 0.000 1.249 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.814 122.164 120.400 -0.085 0.000 2.426 70 K HA 0.709 5.030 4.320 0.003 0.000 0.254 70 K C -2.079 174.551 176.600 0.050 0.000 0.936 70 K CA -0.607 55.533 56.287 -0.245 0.000 0.801 70 K CB 1.460 33.370 32.500 -0.984 0.000 1.139 70 K HN 0.537 nan 8.250 nan 0.000 0.424 71 V N 4.095 124.073 119.914 0.106 0.000 2.357 71 V HA 0.267 4.389 4.120 0.003 0.000 0.284 71 V C -0.352 175.781 176.094 0.065 0.000 1.018 71 V CA -0.701 61.671 62.300 0.121 0.000 0.841 71 V CB 1.253 33.167 31.823 0.151 0.000 0.991 71 V HN 0.813 nan 8.190 nan 0.000 0.437 72 E N 5.708 125.950 120.200 0.071 0.000 2.133 72 E HA 0.538 4.889 4.350 0.003 0.000 0.274 72 E C -1.335 175.271 176.600 0.010 0.000 0.930 72 E CA -0.624 55.770 56.400 -0.010 0.000 0.770 72 E CB 1.419 31.055 29.700 -0.106 0.000 1.104 72 E HN 0.668 nan 8.360 nan 0.000 0.403 73 I N 3.996 124.556 120.570 -0.016 0.000 2.355 73 I HA 0.152 4.324 4.170 0.003 0.000 0.288 73 I C -0.541 175.576 176.117 -0.000 0.000 0.999 73 I CA -0.854 60.420 61.300 -0.044 0.000 1.163 73 I CB 1.464 39.388 38.000 -0.126 0.000 1.316 73 I HN 0.406 nan 8.210 nan 0.000 0.454 74 D N 5.230 125.646 120.400 0.027 0.000 2.608 74 D HA 0.021 4.662 4.640 0.003 0.000 0.224 74 D C 1.653 177.991 176.300 0.064 0.000 1.123 74 D CA 0.086 54.132 54.000 0.076 0.000 1.030 74 D CB 0.554 41.412 40.800 0.097 0.000 1.093 74 D HN 0.630 nan 8.370 nan 0.000 0.497 75 T N -1.779 112.817 114.554 0.068 0.000 2.821 75 T HA -0.183 4.168 4.350 0.003 0.000 0.267 75 T C 1.758 176.602 174.700 0.239 0.000 1.046 75 T CA 0.659 62.812 62.100 0.088 0.000 1.139 75 T CB 0.208 69.166 68.868 0.151 0.000 0.871 75 T HN 0.185 nan 8.240 nan 0.000 0.454 76 K N 1.011 121.555 120.400 0.240 0.000 2.032 76 K HA -0.087 4.234 4.320 0.003 0.000 0.209 76 K C 2.572 179.292 176.600 0.199 0.000 1.048 76 K CA 1.594 58.029 56.287 0.246 0.000 0.927 76 K CB -0.320 32.268 32.500 0.146 0.000 0.712 76 K HN 0.357 nan 8.250 nan 0.000 0.441 77 S N -0.037 115.745 115.700 0.137 0.000 2.402 77 S HA -0.149 4.322 4.470 0.003 0.000 0.229 77 S C 1.527 176.172 174.600 0.074 0.000 1.021 77 S CA 1.016 59.274 58.200 0.096 0.000 0.974 77 S CB -0.427 62.820 63.200 0.077 0.000 0.800 77 S HN 0.412 nan 8.310 nan 0.000 0.484 78 Y N 1.080 121.337 120.300 -0.072 0.000 2.097 78 Y HA -0.229 4.322 4.550 0.003 0.000 0.282 78 Y C 1.855 177.651 175.900 -0.173 0.000 1.152 78 Y CA 1.450 59.426 58.100 -0.206 0.000 1.136 78 Y CB -0.627 37.586 38.460 -0.412 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.498 79 W N 0.812 122.126 121.300 0.024 0.000 2.363 79 W HA -0.128 4.533 4.660 0.002 0.000 0.296 79 W C 2.406 178.878 176.519 -0.078 0.000 1.212 79 W CA 1.257 58.571 57.345 -0.051 0.000 1.260 79 W CB -0.173 29.340 29.460 0.089 0.000 1.131 79 W HN -0.085 nan 8.180 nan 0.000 0.530 80 K N 0.071 120.574 120.400 0.172 0.000 2.097 80 K HA -0.102 4.219 4.320 0.003 0.000 0.206 80 K C 2.189 178.802 176.600 0.021 0.000 1.049 80 K CA 1.311 57.655 56.287 0.094 0.000 0.933 80 K CB -0.513 32.036 32.500 0.081 0.000 0.717 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 1.082 123.877 122.820 -0.042 0.000 2.067 81 A HA -0.057 4.265 4.320 0.003 0.000 0.219 81 A C 1.834 179.358 177.584 -0.101 0.000 1.158 81 A CA 1.007 52.998 52.037 -0.076 0.000 0.661 81 A CB -0.324 18.614 19.000 -0.104 0.000 0.801 81 A HN 0.170 nan 8.150 nan 0.000 0.452 82 L N -1.370 119.776 121.223 -0.129 0.000 2.592 82 L HA 0.218 4.560 4.340 0.003 0.000 0.227 82 L C 1.530 178.409 176.870 0.016 0.000 1.127 82 L CA 0.443 55.233 54.840 -0.083 0.000 0.884 82 L CB -0.135 41.842 42.059 -0.136 0.000 1.065 82 L HN 0.530 nan 8.230 nan 0.000 0.457 83 G N 1.439 110.258 108.800 0.033 0.000 2.176 83 G HA2 -0.285 3.676 3.960 0.003 0.000 0.252 83 G HA3 -0.285 3.676 3.960 0.003 0.000 0.252 83 G C -0.008 174.939 174.900 0.078 0.000 1.024 83 G CA 0.065 45.195 45.100 0.050 0.000 0.755 83 G HN 0.321 nan 8.290 nan 0.000 0.507 84 I N 0.477 121.126 120.570 0.130 0.000 2.474 84 I HA 0.455 4.626 4.170 0.003 0.000 0.294 84 I C 0.615 176.800 176.117 0.114 0.000 1.005 84 I CA -0.792 60.584 61.300 0.128 0.000 1.113 84 I CB 2.081 40.202 38.000 0.202 0.000 1.289 84 I HN 0.108 nan 8.210 nan 0.000 0.436 85 S N 7.548 123.282 115.700 0.057 0.000 2.448 85 S HA 0.414 4.886 4.470 0.003 0.000 0.279 85 S C -2.252 172.353 174.600 0.009 0.000 1.195 85 S CA -1.052 57.185 58.200 0.062 0.000 1.051 85 S CB 0.192 63.443 63.200 0.084 0.000 0.948 85 S HN 0.354 nan 8.310 nan 0.000 0.493 86 P HA 0.343 nan 4.420 nan 0.000 0.287 86 P C 0.101 177.236 177.300 -0.275 0.000 1.290 86 P CA -0.763 62.243 63.100 -0.155 0.000 0.889 86 P CB 0.982 32.744 31.700 0.103 0.000 1.190 87 F N 0.853 120.379 119.950 -0.706 0.000 2.188 87 F HA 0.133 4.661 4.527 0.003 0.000 0.289 87 F C 0.870 176.399 175.800 -0.452 0.000 1.082 87 F CA 0.895 58.394 58.000 -0.835 0.000 1.282 87 F CB -0.608 37.576 39.000 -1.360 0.000 1.060 87 F HN 0.289 nan 8.300 nan 0.000 0.493 88 H N 0.661 119.653 119.070 -0.130 0.000 2.551 88 H HA 0.146 4.704 4.556 0.002 0.000 0.358 88 H C 1.254 176.501 175.328 -0.135 0.000 1.151 88 H CA 0.017 55.974 56.048 -0.151 0.000 1.374 88 H CB 0.656 30.503 29.762 0.142 0.000 1.473 88 H HN 0.088 nan 8.280 nan 0.000 0.574 89 E N 1.273 121.426 120.200 -0.079 0.000 2.072 89 E HA -0.080 4.272 4.350 0.003 0.000 0.190 89 E C 0.397 177.046 176.600 0.080 0.000 0.982 89 E CA 1.243 57.620 56.400 -0.038 0.000 0.803 89 E CB 0.127 29.774 29.700 -0.088 0.000 0.755 89 E HN 0.764 nan 8.360 nan 0.000 0.453 90 H N -3.148 115.960 119.070 0.064 0.000 2.967 90 H HA 0.635 5.193 4.556 0.003 0.000 0.318 90 H C -1.351 173.915 175.328 -0.104 0.000 1.375 90 H CA -0.758 55.286 56.048 -0.006 0.000 1.132 90 H CB 0.869 30.618 29.762 -0.022 0.000 1.848 90 H HN -0.039 nan 8.280 nan 0.000 0.524 91 A N 0.879 123.623 122.820 -0.126 0.000 2.312 91 A HA 0.459 4.781 4.320 0.003 0.000 0.326 91 A C -0.282 177.274 177.584 -0.047 0.000 1.172 91 A CA -0.545 51.186 52.037 -0.511 0.000 0.821 91 A CB 1.068 19.368 19.000 -1.167 0.000 1.166 91 A HN 0.692 nan 8.150 nan 0.000 0.493 92 E N 1.366 121.596 120.200 0.050 0.000 2.210 92 E HA 0.586 4.937 4.350 0.003 0.000 0.266 92 E C -1.768 174.901 176.600 0.115 0.000 0.883 92 E CA -0.506 55.971 56.400 0.129 0.000 0.761 92 E CB 1.840 31.647 29.700 0.178 0.000 1.156 92 E HN 0.387 nan 8.360 nan 0.000 0.412 93 V N 4.728 124.706 119.914 0.106 0.000 2.443 93 V HA 0.366 4.488 4.120 0.003 0.000 0.293 93 V C -0.728 175.506 176.094 0.233 0.000 1.021 93 V CA -0.787 61.618 62.300 0.175 0.000 0.848 93 V CB 1.580 33.506 31.823 0.171 0.000 0.998 93 V HN 0.476 nan 8.190 nan 0.000 0.424 94 V N 6.560 126.617 119.914 0.237 0.000 2.448 94 V HA 0.756 4.877 4.120 0.003 0.000 0.295 94 V C -0.573 175.724 176.094 0.339 0.000 1.025 94 V CA -0.539 61.880 62.300 0.198 0.000 0.859 94 V CB 1.390 33.289 31.823 0.127 0.000 0.988 94 V HN 0.836 nan 8.190 nan 0.000 0.431 95 F N 1.070 121.114 119.950 0.157 0.000 2.693 95 F HA 0.734 5.262 4.527 0.002 0.000 0.309 95 F C -0.510 175.384 175.800 0.157 0.000 1.129 95 F CA -0.838 57.248 58.000 0.144 0.000 0.948 95 F CB 1.407 40.485 39.000 0.131 0.000 1.315 95 F HN 0.235 nan 8.300 nan 0.000 0.447 96 T N 2.367 117.067 114.554 0.243 0.000 2.771 96 T HA 0.666 5.018 4.350 0.003 0.000 0.291 96 T C 0.038 174.893 174.700 0.260 0.000 0.954 96 T CA -0.136 62.041 62.100 0.129 0.000 1.045 96 T CB 1.057 69.984 68.868 0.099 0.000 0.917 96 T HN 0.905 nan 8.240 nan 0.000 0.484 97 A N 4.624 127.502 122.820 0.097 0.000 2.362 97 A HA 0.517 4.838 4.320 0.003 0.000 0.276 97 A C 0.235 177.864 177.584 0.074 0.000 1.153 97 A CA -0.601 51.438 52.037 0.004 0.000 0.813 97 A CB 0.134 18.824 19.000 -0.516 0.000 1.081 97 A HN 0.772 nan 8.150 nan 0.000 0.507 98 N N 1.939 120.773 118.700 0.223 0.000 2.346 98 N HA 0.182 4.923 4.740 0.003 0.000 0.289 98 N C -0.756 174.853 175.510 0.165 0.000 1.027 98 N CA -0.490 52.654 53.050 0.156 0.000 0.864 98 N CB 2.035 40.614 38.487 0.154 0.000 1.370 98 N HN 0.565 nan 8.380 nan 0.000 0.481 99 D N 0.405 120.863 120.400 0.097 0.000 2.312 99 D HA -0.028 4.613 4.640 0.003 0.000 0.211 99 D C 1.282 177.624 176.300 0.070 0.000 0.964 99 D CA 0.937 54.991 54.000 0.089 0.000 0.877 99 D CB 0.357 41.193 40.800 0.059 0.000 0.924 99 D HN 0.370 nan 8.370 nan 0.000 0.515 100 S N 0.091 115.828 115.700 0.062 0.000 2.356 100 S HA -0.040 4.432 4.470 0.003 0.000 0.223 100 S C 1.484 176.103 174.600 0.032 0.000 1.032 100 S CA 1.068 59.293 58.200 0.043 0.000 1.005 100 S CB -0.474 62.750 63.200 0.040 0.000 0.867 100 S HN 0.362 nan 8.310 nan 0.000 0.449 101 G N 2.103 110.924 108.800 0.035 0.000 2.516 101 G HA2 0.408 4.370 3.960 0.003 0.000 0.276 101 G HA3 0.408 4.370 3.960 0.003 0.000 0.276 101 G C -2.646 172.234 174.900 -0.034 0.000 1.390 101 G CA -1.067 44.031 45.100 -0.004 0.000 1.050 101 G HN 0.184 nan 8.290 nan 0.000 0.519 102 P HA 0.146 nan 4.420 nan 0.000 0.271 102 P C 0.498 177.706 177.300 -0.154 0.000 1.233 102 P CA -0.143 62.892 63.100 -0.109 0.000 0.789 102 P CB 0.542 32.161 31.700 -0.135 0.000 0.951 103 R N 0.422 120.868 120.500 -0.089 0.000 2.290 103 R HA 0.189 4.531 4.340 0.003 0.000 0.197 103 R C 0.332 176.648 176.300 0.026 0.000 0.913 103 R CA 0.344 56.445 56.100 0.001 0.000 1.040 103 R CB 0.177 30.502 30.300 0.042 0.000 0.992 103 R HN 0.424 nan 8.270 nan 0.000 0.500 104 R N 0.865 121.313 120.500 -0.087 0.000 2.437 104 R HA 0.343 4.684 4.340 0.003 0.000 0.310 104 R C -1.449 174.766 176.300 -0.142 0.000 0.955 104 R CA -0.642 55.445 56.100 -0.022 0.000 0.851 104 R CB 1.486 31.775 30.300 -0.020 0.000 1.161 104 R HN -0.060 nan 8.270 nan 0.000 0.446 105 Y N 0.804 121.084 120.300 -0.033 0.000 2.331 105 Y HA 0.284 4.836 4.550 0.002 0.000 0.338 105 Y C 0.354 176.170 175.900 -0.140 0.000 0.976 105 Y CA -0.496 57.549 58.100 -0.092 0.000 1.137 105 Y CB 2.180 40.583 38.460 -0.096 0.000 1.172 105 Y HN 0.384 nan 8.280 nan 0.000 0.478 106 T N 5.369 119.910 114.554 -0.021 0.000 2.770 106 T HA 0.447 4.799 4.350 0.003 0.000 0.283 106 T C -0.386 174.265 174.700 -0.083 0.000 0.988 106 T CA -0.541 61.521 62.100 -0.064 0.000 0.957 106 T CB 0.395 69.223 68.868 -0.067 0.000 0.930 106 T HN 0.254 nan 8.240 nan 0.000 0.443 107 I N 3.594 124.104 120.570 -0.100 0.000 2.291 107 I HA 0.475 4.647 4.170 0.003 0.000 0.290 107 I C 0.601 176.671 176.117 -0.078 0.000 1.050 107 I CA -0.920 60.321 61.300 -0.099 0.000 1.245 107 I CB 0.141 38.084 38.000 -0.095 0.000 1.405 107 I HN 0.639 nan 8.210 nan 0.000 0.478 108 A N 5.751 128.536 122.820 -0.058 0.000 2.312 108 A HA 0.908 5.230 4.320 0.003 0.000 0.326 108 A C -0.178 177.391 177.584 -0.026 0.000 1.172 108 A CA -0.434 51.574 52.037 -0.047 0.000 0.821 108 A CB 1.183 20.162 19.000 -0.035 0.000 1.166 108 A HN 0.805 nan 8.150 nan 0.000 0.493 109 A N 1.372 124.172 122.820 -0.034 0.000 2.422 109 A HA 0.670 4.992 4.320 0.003 0.000 0.302 109 A C -1.411 176.173 177.584 0.000 0.000 1.041 109 A CA -0.413 51.618 52.037 -0.009 0.000 0.708 109 A CB 1.288 20.250 19.000 -0.062 0.000 1.257 109 A HN 1.573 nan 8.150 nan 0.000 0.414 110 L N 2.852 124.114 121.223 0.065 0.000 2.325 110 L HA 0.703 5.044 4.340 0.003 0.000 0.281 110 L C -1.366 175.604 176.870 0.168 0.000 1.004 110 L CA -0.274 54.618 54.840 0.086 0.000 0.823 110 L CB 1.055 43.166 42.059 0.088 0.000 1.236 110 L HN 0.614 nan 8.230 nan 0.000 0.415 111 L N 4.421 125.758 121.223 0.189 0.000 2.322 111 L HA 0.686 5.028 4.340 0.003 0.000 0.281 111 L C -0.078 177.144 176.870 0.586 0.000 1.014 111 L CA -0.351 54.713 54.840 0.374 0.000 0.815 111 L CB 1.722 43.941 42.059 0.267 0.000 1.247 111 L HN 0.622 nan 8.230 nan 0.000 0.421 112 S N 2.156 118.174 115.700 0.530 0.000 2.634 112 S HA 0.461 4.933 4.470 0.003 0.000 0.296 112 S C -2.023 172.584 174.600 0.011 0.000 1.104 112 S CA -1.052 57.322 58.200 0.291 0.000 0.920 112 S CB 2.369 65.663 63.200 0.157 0.000 1.111 112 S HN 0.360 nan 8.310 nan 0.000 0.493 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.050 177.284 177.300 -0.110 0.000 1.150 113 P CA 1.410 64.103 63.100 -0.678 0.000 0.837 113 P CB 0.060 31.447 31.700 -0.522 0.000 0.786 114 Y N -2.069 118.194 120.300 -0.062 0.000 2.660 114 Y HA 0.470 5.021 4.550 0.002 0.000 0.254 114 Y C 0.579 176.532 175.900 0.089 0.000 1.176 114 Y CA -0.122 57.962 58.100 -0.026 0.000 1.195 114 Y CB 0.589 38.938 38.460 -0.184 0.000 1.190 114 Y HN -0.183 nan 8.280 nan 0.000 0.535 115 S N 0.122 116.014 115.700 0.321 0.000 2.537 115 S HA 0.639 5.111 4.470 0.003 0.000 0.271 115 S C -1.803 172.958 174.600 0.267 0.000 1.148 115 S CA -0.510 57.823 58.200 0.223 0.000 0.868 115 S CB 0.754 64.018 63.200 0.106 0.000 1.115 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N 0.389 120.736 120.300 0.078 0.000 2.597 116 Y HA 0.836 5.388 4.550 0.004 0.000 0.340 116 Y C -0.606 175.308 175.900 0.023 0.000 1.097 116 Y CA -0.852 57.277 58.100 0.048 0.000 1.037 116 Y CB 0.998 39.460 38.460 0.004 0.000 1.305 116 Y HN 0.645 nan 8.280 nan 0.000 0.463 117 S N 0.910 116.745 115.700 0.225 0.000 2.600 117 S HA 0.844 5.315 4.470 0.003 0.000 0.300 117 S C -1.003 173.721 174.600 0.208 0.000 1.087 117 S CA -0.506 57.780 58.200 0.142 0.000 0.965 117 S CB 1.998 65.240 63.200 0.069 0.000 1.089 117 S HN 1.098 nan 8.310 nan 0.000 0.496 118 T N 1.062 115.709 114.554 0.155 0.000 2.952 118 T HA 0.696 5.047 4.350 0.003 0.000 0.305 118 T C -1.370 173.365 174.700 0.059 0.000 1.064 118 T CA -0.250 61.917 62.100 0.112 0.000 1.008 118 T CB 1.623 70.577 68.868 0.144 0.000 1.078 118 T HN 0.812 nan 8.240 nan 0.000 0.459 119 T N 2.821 117.389 114.554 0.024 0.000 2.893 119 T HA 0.755 5.106 4.350 0.003 0.000 0.293 119 T C -0.771 173.913 174.700 -0.027 0.000 1.027 119 T CA -0.645 61.456 62.100 0.003 0.000 0.988 119 T CB 1.615 70.484 68.868 0.000 0.000 1.043 119 T HN 0.855 nan 8.240 nan 0.000 0.461 120 A N 2.231 125.028 122.820 -0.038 0.000 2.260 120 A HA 0.707 5.028 4.320 0.003 0.000 0.314 120 A C -0.405 177.142 177.584 -0.062 0.000 1.257 120 A CA -0.578 51.416 52.037 -0.071 0.000 0.871 120 A CB 0.399 19.348 19.000 -0.086 0.000 1.166 120 A HN 0.681 nan 8.150 nan 0.000 0.522 121 V N 3.856 123.727 119.914 -0.071 0.000 2.334 121 V HA 0.376 4.498 4.120 0.003 0.000 0.281 121 V C -0.373 175.654 176.094 -0.112 0.000 1.016 121 V CA -0.450 61.806 62.300 -0.073 0.000 0.832 121 V CB 1.149 32.938 31.823 -0.057 0.000 0.999 121 V HN 0.589 nan 8.190 nan 0.000 0.439 122 V N 4.980 124.808 119.914 -0.143 0.000 2.350 122 V HA 0.700 4.822 4.120 0.003 0.000 0.285 122 V C 0.274 176.260 176.094 -0.180 0.000 1.014 122 V CA -0.202 61.948 62.300 -0.250 0.000 0.831 122 V CB 1.687 33.317 31.823 -0.323 0.000 1.000 122 V HN 1.027 nan 8.190 nan 0.000 0.433 123 T N 1.305 115.759 114.554 -0.167 0.000 2.865 123 T HA 0.617 4.969 4.350 0.003 0.000 0.294 123 T C -0.610 174.037 174.700 -0.088 0.000 1.119 123 T CA -0.911 61.128 62.100 -0.102 0.000 1.007 123 T CB 2.450 71.277 68.868 -0.068 0.000 1.225 123 T HN 0.360 nan 8.240 nan 0.000 0.515 124 N N 0.000 118.667 118.700 -0.055 0.000 1.763 124 N HA 0.000 4.742 4.740 0.003 0.000 0.220 124 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 124 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667