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_A 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 0.000 177.328 177.300 0.046 0.000 1.155 11 P CA 0.000 63.182 63.100 0.137 0.000 0.800 11 P CB 0.000 31.802 31.700 0.170 0.000 0.726 12 L N 1.040 122.168 121.223 -0.158 0.000 2.516 12 L HA 0.771 5.118 4.340 0.013 0.000 0.267 12 L C -1.477 175.296 176.870 -0.162 0.000 0.957 12 L CA -0.332 54.378 54.840 -0.217 0.000 0.860 12 L CB 2.171 43.873 42.059 -0.596 0.000 1.265 12 L HN 0.038 nan 8.230 nan 0.000 0.403 13 M N 5.190 124.713 119.600 -0.128 0.000 2.530 13 M HA 0.682 5.170 4.480 0.013 0.000 0.307 13 M C -1.896 174.298 176.300 -0.176 0.000 1.161 13 M CA -0.632 54.544 55.300 -0.207 0.000 0.903 13 M CB 2.286 34.736 32.600 -0.250 0.000 1.711 13 M HN 0.381 nan 8.290 nan 0.000 0.451 14 V N 3.995 123.784 119.914 -0.208 0.000 2.540 14 V HA 0.562 4.690 4.120 0.013 0.000 0.302 14 V C -0.684 175.309 176.094 -0.168 0.000 1.035 14 V CA -0.815 61.392 62.300 -0.155 0.000 0.873 14 V CB 2.093 33.840 31.823 -0.127 0.000 0.992 14 V HN 0.848 nan 8.190 nan 0.000 0.428 15 K N 3.215 123.537 120.400 -0.130 0.000 2.397 15 K HA 0.829 5.156 4.320 0.013 0.000 0.253 15 K C -1.856 174.680 176.600 -0.107 0.000 0.932 15 K CA -0.476 55.742 56.287 -0.115 0.000 0.795 15 K CB 2.211 34.657 32.500 -0.090 0.000 1.159 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.367 125.207 119.914 -0.123 0.000 2.638 16 V HA 0.489 4.617 4.120 0.013 0.000 0.306 16 V C -0.674 175.332 176.094 -0.147 0.000 1.052 16 V CA -0.901 61.306 62.300 -0.155 0.000 0.885 16 V CB 1.590 33.270 31.823 -0.238 0.000 0.999 16 V HN 0.697 nan 8.190 nan 0.000 0.424 17 L N 2.925 124.080 121.223 -0.112 0.000 2.333 17 L HA 0.665 5.013 4.340 0.013 0.000 0.269 17 L C -0.745 176.090 176.870 -0.059 0.000 1.010 17 L CA -0.587 54.212 54.840 -0.069 0.000 0.818 17 L CB 2.231 44.282 42.059 -0.015 0.000 1.306 17 L HN 0.577 nan 8.230 nan 0.000 0.430 18 D N 1.077 121.473 120.400 -0.007 0.000 2.349 18 D HA 0.357 5.005 4.640 0.013 0.000 0.232 18 D C 0.325 176.726 176.300 0.169 0.000 1.071 18 D CA -0.331 53.725 54.000 0.094 0.000 0.832 18 D CB 2.253 43.123 40.800 0.117 0.000 1.086 18 D HN 0.611 nan 8.370 nan 0.000 0.504 19 A N 3.367 126.328 122.820 0.235 0.000 2.169 19 A HA 0.043 4.371 4.320 0.013 0.000 0.212 19 A C 1.887 179.588 177.584 0.194 0.000 1.153 19 A CA 0.361 52.510 52.037 0.187 0.000 0.756 19 A CB 0.150 19.256 19.000 0.176 0.000 0.813 19 A HN 0.484 nan 8.150 nan 0.000 0.471 20 V N -0.465 119.616 119.914 0.278 0.000 2.446 20 V HA -0.105 4.023 4.120 0.013 0.000 0.244 20 V C 2.453 178.651 176.094 0.173 0.000 1.039 20 V CA 1.863 64.300 62.300 0.228 0.000 1.045 20 V CB -0.546 31.466 31.823 0.315 0.000 0.681 20 V HN 0.522 nan 8.190 nan 0.000 0.459 21 R N -0.182 120.427 120.500 0.183 0.000 2.223 21 R HA 0.272 4.620 4.340 0.013 0.000 0.198 21 R C 1.370 177.727 176.300 0.095 0.000 0.984 21 R CA 0.643 56.820 56.100 0.128 0.000 1.018 21 R CB 0.225 30.602 30.300 0.129 0.000 0.945 21 R HN 0.538 nan 8.270 nan 0.000 0.479 22 G N 1.935 110.793 108.800 0.096 0.000 2.324 22 G HA2 -0.267 3.701 3.960 0.013 0.000 0.292 22 G HA3 -0.267 3.701 3.960 0.013 0.000 0.292 22 G C -0.260 174.673 174.900 0.055 0.000 1.079 22 G CA 0.496 45.637 45.100 0.069 0.000 1.026 22 G HN 0.428 nan 8.290 nan 0.000 0.506 23 S N -1.194 114.540 115.700 0.057 0.000 2.607 23 S HA 0.886 5.364 4.470 0.013 0.000 0.273 23 S C -2.922 171.691 174.600 0.023 0.000 1.148 23 S CA -1.326 56.899 58.200 0.041 0.000 0.833 23 S CB 3.166 66.398 63.200 0.053 0.000 1.130 23 S HN 0.228 nan 8.310 nan 0.000 0.470 24 P HA 0.272 nan 4.420 nan 0.000 0.267 24 P C -0.732 176.548 177.300 -0.033 0.000 1.200 24 P CA 0.029 63.117 63.100 -0.021 0.000 0.772 24 P CB 0.129 31.821 31.700 -0.013 0.000 0.855 25 A N 4.433 127.179 122.820 -0.124 0.000 2.316 25 A HA 0.430 4.758 4.320 0.013 0.000 0.311 25 A C 0.346 177.842 177.584 -0.147 0.000 1.339 25 A CA -0.591 51.297 52.037 -0.249 0.000 0.960 25 A CB -0.733 17.847 19.000 -0.700 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 1.644 122.236 120.570 0.038 0.000 2.440 26 I HA 0.198 4.376 4.170 0.013 0.000 0.294 26 I C 0.489 176.648 176.117 0.070 0.000 0.995 26 I CA -0.410 60.910 61.300 0.034 0.000 1.306 26 I CB 0.916 38.941 38.000 0.041 0.000 1.407 26 I HN 0.906 nan 8.210 nan 0.000 0.501 27 N N 1.701 120.412 118.700 0.018 0.000 2.754 27 N HA -0.136 4.612 4.740 0.013 0.000 0.248 27 N C -0.876 174.655 175.510 0.036 0.000 1.093 27 N CA -0.146 52.918 53.050 0.023 0.000 0.699 27 N CB -0.918 37.591 38.487 0.036 0.000 1.016 27 N HN 0.219 nan 8.380 nan 0.000 0.552 28 V N 0.771 120.669 119.914 -0.025 0.000 2.432 28 V HA 0.545 4.673 4.120 0.013 0.000 0.271 28 V C 0.924 176.985 176.094 -0.055 0.000 1.046 28 V CA -0.396 61.867 62.300 -0.060 0.000 0.945 28 V CB 1.282 32.969 31.823 -0.226 0.000 0.992 28 V HN 0.335 nan 8.190 nan 0.000 0.471 29 A N 5.525 128.336 122.820 -0.014 0.000 2.440 29 A HA 0.619 4.947 4.320 0.013 0.000 0.251 29 A C -0.337 177.228 177.584 -0.031 0.000 1.089 29 A CA -0.179 51.843 52.037 -0.026 0.000 0.779 29 A CB 0.442 19.475 19.000 0.056 0.000 1.022 29 A HN 0.714 nan 8.150 nan 0.000 0.492 30 V N 4.504 124.342 119.914 -0.127 0.000 2.577 30 V HA 0.379 4.507 4.120 0.013 0.000 0.303 30 V C -0.570 175.373 176.094 -0.251 0.000 1.042 30 V CA -0.572 61.664 62.300 -0.107 0.000 0.872 30 V CB 1.626 33.379 31.823 -0.117 0.000 0.998 30 V HN 0.960 nan 8.190 nan 0.000 0.423 31 H N 2.925 121.924 119.070 -0.119 0.000 2.529 31 H HA 0.611 5.174 4.556 0.013 0.000 0.348 31 H C -1.096 174.039 175.328 -0.322 0.000 1.079 31 H CA -0.520 55.377 56.048 -0.251 0.000 1.198 31 H CB 2.545 32.169 29.762 -0.232 0.000 1.521 31 H HN 0.409 nan 8.280 nan 0.000 0.514 32 V N 4.764 124.495 119.914 -0.305 0.000 2.483 32 V HA 0.332 4.460 4.120 0.013 0.000 0.295 32 V C -0.453 175.427 176.094 -0.357 0.000 1.035 32 V CA -0.558 61.656 62.300 -0.144 0.000 0.896 32 V CB 0.906 32.801 31.823 0.120 0.000 0.986 32 V HN 0.477 nan 8.190 nan 0.000 0.447 33 F N 2.745 122.782 119.950 0.145 0.000 2.579 33 F HA 0.745 5.280 4.527 0.013 0.000 0.324 33 F C 0.164 176.085 175.800 0.203 0.000 1.058 33 F CA -0.845 57.277 58.000 0.204 0.000 0.944 33 F CB 1.917 40.988 39.000 0.119 0.000 1.245 33 F HN 0.314 nan 8.300 nan 0.000 0.477 34 R N 1.741 122.456 120.500 0.358 0.000 2.561 34 R HA 0.371 4.719 4.340 0.013 0.000 0.297 34 R C -1.081 175.212 176.300 -0.012 0.000 0.969 34 R CA -0.894 55.141 56.100 -0.108 0.000 0.879 34 R CB 1.610 31.622 30.300 -0.480 0.000 1.178 34 R HN 0.715 nan 8.270 nan 0.000 0.445 35 K N 2.577 122.803 120.400 -0.290 0.000 2.416 35 K HA 0.197 4.524 4.320 0.013 0.000 0.283 35 K C -0.423 175.975 176.600 -0.336 0.000 1.037 35 K CA 0.057 55.998 56.287 -0.576 0.000 0.995 35 K CB 0.944 32.943 32.500 -0.835 0.000 0.938 35 K HN 0.651 nan 8.250 nan 0.000 0.475 36 A N 3.196 125.862 122.820 -0.258 0.000 2.246 36 A HA 0.470 4.797 4.320 0.013 0.000 0.291 36 A C 1.123 178.608 177.584 -0.166 0.000 1.103 36 A CA 0.293 52.236 52.037 -0.156 0.000 0.844 36 A CB 0.530 19.477 19.000 -0.088 0.000 1.136 36 A HN 0.892 nan 8.150 nan 0.000 0.500 37 A N -0.085 122.668 122.820 -0.112 0.000 1.978 37 A HA -0.153 4.175 4.320 0.013 0.000 0.220 37 A C 1.301 178.823 177.584 -0.103 0.000 1.170 37 A CA 2.185 54.163 52.037 -0.099 0.000 0.636 37 A CB -0.666 18.294 19.000 -0.066 0.000 0.810 37 A HN 0.863 nan 8.150 nan 0.000 0.448 38 D N -2.674 117.664 120.400 -0.103 0.000 2.328 38 D HA 0.099 4.747 4.640 0.013 0.000 0.221 38 D C 0.253 176.472 176.300 -0.134 0.000 1.072 38 D CA 0.708 54.650 54.000 -0.097 0.000 0.850 38 D CB -0.102 40.656 40.800 -0.070 0.000 0.922 38 D HN 0.299 nan 8.370 nan 0.000 0.516 39 D N -0.863 119.420 120.400 -0.195 0.000 2.876 39 D HA -0.161 4.487 4.640 0.013 0.000 0.196 39 D C -0.382 175.699 176.300 -0.366 0.000 1.014 39 D CA 1.472 55.304 54.000 -0.279 0.000 1.012 39 D CB -1.611 39.065 40.800 -0.207 0.000 1.080 39 D HN 0.509 nan 8.370 nan 0.000 0.438 40 T N -2.825 111.563 114.554 -0.275 0.000 2.899 40 T HA 0.476 4.834 4.350 0.013 0.000 0.284 40 T C 0.308 174.833 174.700 -0.291 0.000 1.004 40 T CA -0.524 61.436 62.100 -0.235 0.000 1.043 40 T CB 0.790 69.609 68.868 -0.083 0.000 1.013 40 T HN 0.227 nan 8.240 nan 0.000 0.518 41 W N 1.613 122.871 121.300 -0.070 0.000 2.433 41 W HA 0.338 5.007 4.660 0.015 0.000 0.331 41 W C 0.646 177.215 176.519 0.083 0.000 1.110 41 W CA -0.688 56.627 57.345 -0.050 0.000 1.450 41 W CB 0.274 29.598 29.460 -0.227 0.000 1.348 41 W HN 0.629 nan 8.180 nan 0.000 0.415 42 E N 4.548 124.962 120.200 0.356 0.000 2.283 42 E HA 0.171 4.529 4.350 0.013 0.000 0.278 42 E C -2.065 174.815 176.600 0.466 0.000 1.027 42 E CA -1.933 54.662 56.400 0.324 0.000 0.843 42 E CB 0.885 30.693 29.700 0.180 0.000 1.062 42 E HN -0.054 nan 8.360 nan 0.000 0.401 43 P HA -0.061 nan 4.420 nan 0.000 0.268 43 P C -0.711 176.692 177.300 0.172 0.000 1.204 43 P CA 0.442 63.662 63.100 0.200 0.000 0.768 43 P CB 0.346 32.130 31.700 0.139 0.000 0.842 44 F N 3.107 123.008 119.950 -0.082 0.000 2.549 44 F HA 0.601 5.135 4.527 0.012 0.000 0.275 44 F C 0.055 175.830 175.800 -0.042 0.000 0.990 44 F CA 0.544 58.549 58.000 0.010 0.000 1.274 44 F CB 0.387 39.467 39.000 0.133 0.000 1.064 44 F HN 0.393 nan 8.300 nan 0.000 0.715 45 A N -0.283 122.470 122.820 -0.111 0.000 2.586 45 A HA 0.655 4.983 4.320 0.013 0.000 0.291 45 A C -1.146 176.314 177.584 -0.205 0.000 1.062 45 A CA 0.062 51.971 52.037 -0.215 0.000 0.666 45 A CB 0.594 19.462 19.000 -0.221 0.000 1.281 45 A HN 0.556 nan 8.150 nan 0.000 0.421 46 S N -0.755 114.806 115.700 -0.231 0.000 2.615 46 S HA 0.984 5.462 4.470 0.013 0.000 0.269 46 S C -0.164 174.283 174.600 -0.254 0.000 1.161 46 S CA 0.047 58.056 58.200 -0.319 0.000 0.817 46 S CB 1.203 64.093 63.200 -0.518 0.000 1.131 46 S HN 2.695 nan 8.310 nan 0.000 0.467 47 G N 0.200 108.838 108.800 -0.270 0.000 2.427 47 G HA2 0.627 4.595 3.960 0.013 0.000 0.306 47 G HA3 0.627 4.595 3.960 0.013 0.000 0.306 47 G C -2.258 172.543 174.900 -0.165 0.000 1.280 47 G CA -0.619 44.371 45.100 -0.183 0.000 0.837 47 G HN 1.064 nan 8.290 nan 0.000 0.482 48 K N -0.980 119.354 120.400 -0.111 0.000 2.477 48 K HA 0.705 5.033 4.320 0.013 0.000 0.255 48 K C -0.267 176.290 176.600 -0.071 0.000 0.952 48 K CA -0.590 55.644 56.287 -0.087 0.000 0.826 48 K CB 1.893 34.356 32.500 -0.061 0.000 1.331 48 K HN 0.824 nan 8.250 nan 0.000 0.437 49 T N -0.522 113.988 114.554 -0.075 0.000 2.918 49 T HA 0.130 4.488 4.350 0.013 0.000 0.302 49 T C 0.738 175.416 174.700 -0.037 0.000 1.045 49 T CA -0.387 61.672 62.100 -0.068 0.000 1.114 49 T CB 0.781 69.591 68.868 -0.098 0.000 0.965 49 T HN 0.710 nan 8.240 nan 0.000 0.540 50 S N 1.791 117.481 115.700 -0.017 0.000 2.632 50 S HA 0.223 4.701 4.470 0.013 0.000 0.267 50 S C 1.103 175.702 174.600 -0.003 0.000 1.193 50 S CA -0.753 57.446 58.200 -0.001 0.000 1.003 50 S CB 0.225 63.437 63.200 0.021 0.000 1.073 50 S HN 0.787 nan 8.310 nan 0.000 0.553 51 E N 0.582 120.783 120.200 0.002 0.000 2.265 51 E HA -0.103 4.255 4.350 0.013 0.000 0.196 51 E C 1.882 178.484 176.600 0.004 0.000 0.996 51 E CA 1.197 57.600 56.400 0.004 0.000 0.832 51 E CB -0.245 29.457 29.700 0.004 0.000 0.756 51 E HN 0.754 nan 8.360 nan 0.000 0.491 52 S N -0.895 114.809 115.700 0.007 0.000 2.603 52 S HA 0.136 4.614 4.470 0.013 0.000 0.220 52 S C 1.634 176.231 174.600 -0.005 0.000 0.967 52 S CA 0.311 58.517 58.200 0.009 0.000 0.920 52 S CB 0.406 63.623 63.200 0.029 0.000 0.773 52 S HN 0.345 nan 8.310 nan 0.000 0.529 53 G N 0.594 109.381 108.800 -0.022 0.000 2.162 53 G HA2 -0.245 3.723 3.960 0.013 0.000 0.260 53 G HA3 -0.245 3.723 3.960 0.013 0.000 0.260 53 G C -0.265 174.594 174.900 -0.069 0.000 0.976 53 G CA 0.336 45.401 45.100 -0.058 0.000 0.655 53 G HN 0.628 nan 8.290 nan 0.000 0.533 54 E N -0.833 119.345 120.200 -0.038 0.000 2.202 54 E HA 0.671 5.029 4.350 0.013 0.000 0.272 54 E C -0.750 175.798 176.600 -0.087 0.000 0.951 54 E CA -1.042 55.310 56.400 -0.080 0.000 0.813 54 E CB 2.131 31.828 29.700 -0.006 0.000 1.151 54 E HN 0.216 nan 8.360 nan 0.000 0.398 55 L N 3.093 124.187 121.223 -0.215 0.000 2.372 55 L HA 0.309 4.657 4.340 0.013 0.000 0.273 55 L C -1.298 175.400 176.870 -0.286 0.000 0.989 55 L CA -0.311 54.430 54.840 -0.165 0.000 0.841 55 L CB 0.713 42.685 42.059 -0.145 0.000 1.225 55 L HN 0.549 nan 8.230 nan 0.000 0.414 56 H N 3.263 122.294 119.070 -0.065 0.000 2.595 56 H HA 0.568 5.130 4.556 0.011 0.000 0.346 56 H C 0.719 176.005 175.328 -0.070 0.000 1.181 56 H CA -0.037 55.974 56.048 -0.062 0.000 1.242 56 H CB 2.023 31.755 29.762 -0.050 0.000 1.652 56 H HN 0.813 nan 8.280 nan 0.000 0.548 57 G N 1.026 109.860 108.800 0.057 0.000 2.143 57 G HA2 -0.268 3.700 3.960 0.013 0.000 0.248 57 G HA3 -0.268 3.700 3.960 0.013 0.000 0.248 57 G C 1.128 175.992 174.900 -0.059 0.000 0.991 57 G CA 0.526 45.624 45.100 -0.004 0.000 0.689 57 G HN 0.550 nan 8.290 nan 0.000 0.522 58 L N -0.965 120.206 121.223 -0.088 0.000 2.042 58 L HA 0.119 4.467 4.340 0.013 0.000 0.210 58 L C 1.823 178.607 176.870 -0.143 0.000 1.076 58 L CA 2.199 56.965 54.840 -0.122 0.000 0.749 58 L CB -0.171 41.810 42.059 -0.129 0.000 0.893 58 L HN 0.506 nan 8.230 nan 0.000 0.432 59 T N -2.581 111.899 114.554 -0.124 0.000 2.647 59 T HA 0.439 4.796 4.350 0.013 0.000 0.295 59 T C -0.944 173.736 174.700 -0.034 0.000 1.126 59 T CA -0.104 61.935 62.100 -0.102 0.000 1.040 59 T CB 1.672 70.524 68.868 -0.027 0.000 1.472 59 T HN 0.188 nan 8.240 nan 0.000 0.500 60 T N -1.029 113.550 114.554 0.041 0.000 2.916 60 T HA 0.543 4.901 4.350 0.013 0.000 0.292 60 T C 0.831 175.630 174.700 0.165 0.000 1.064 60 T CA -0.656 61.488 62.100 0.074 0.000 1.011 60 T CB 1.685 70.584 68.868 0.051 0.000 1.152 60 T HN 0.633 nan 8.240 nan 0.000 0.510 61 E N 0.472 120.760 120.200 0.148 0.000 2.097 61 E HA -0.210 4.148 4.350 0.013 0.000 0.196 61 E C 1.830 178.536 176.600 0.176 0.000 1.000 61 E CA 1.702 58.209 56.400 0.179 0.000 0.804 61 E CB -0.004 29.768 29.700 0.119 0.000 0.740 61 E HN 0.745 nan 8.360 nan 0.000 0.454 62 E N 0.280 120.560 120.200 0.134 0.000 2.051 62 E HA -0.177 4.181 4.350 0.013 0.000 0.192 62 E C 1.993 178.691 176.600 0.164 0.000 0.991 62 E CA 0.817 57.289 56.400 0.120 0.000 0.799 62 E CB 0.099 29.848 29.700 0.081 0.000 0.748 62 E HN 0.141 nan 8.360 nan 0.000 0.449 63 E N -0.047 120.274 120.200 0.200 0.000 2.230 63 E HA -0.053 4.305 4.350 0.013 0.000 0.192 63 E C 0.356 177.264 176.600 0.514 0.000 0.987 63 E CA 0.198 56.758 56.400 0.266 0.000 0.841 63 E CB -0.065 29.718 29.700 0.138 0.000 0.783 63 E HN 0.079 nan 8.360 nan 0.000 0.481 64 F N 2.939 123.068 119.950 0.298 0.000 2.626 64 F HA 0.112 4.647 4.527 0.015 0.000 0.353 64 F C 0.421 176.317 175.800 0.160 0.000 1.230 64 F CA -1.412 56.749 58.000 0.267 0.000 1.298 64 F CB -0.638 38.449 39.000 0.144 0.000 1.670 64 F HN -0.330 nan 8.300 nan 0.000 0.633 65 V N 0.535 120.540 119.914 0.151 0.000 3.489 65 V HA 0.304 4.431 4.120 0.013 0.000 0.297 65 V C 0.644 176.683 176.094 -0.091 0.000 1.071 65 V CA -1.118 61.196 62.300 0.023 0.000 1.074 65 V CB 0.429 32.301 31.823 0.082 0.000 1.188 65 V HN 0.480 nan 8.190 nan 0.000 0.458 66 E N 0.039 120.197 120.200 -0.070 0.000 2.437 66 E HA 0.453 4.810 4.350 0.013 0.000 0.263 66 E C 0.175 176.737 176.600 -0.063 0.000 1.030 66 E CA 0.986 57.344 56.400 -0.070 0.000 0.934 66 E CB 0.290 29.963 29.700 -0.045 0.000 0.943 66 E HN 1.239 nan 8.360 nan 0.000 0.444 67 G N 2.331 111.090 108.800 -0.069 0.000 2.313 67 G HA2 0.222 4.190 3.960 0.013 0.000 0.296 67 G HA3 0.222 4.190 3.960 0.013 0.000 0.296 67 G C -1.387 173.352 174.900 -0.268 0.000 1.356 67 G CA -0.973 43.972 45.100 -0.258 0.000 0.833 67 G HN 0.488 nan 8.290 nan 0.000 0.552 68 I N 0.841 121.186 120.570 -0.375 0.000 2.321 68 I HA 0.436 4.614 4.170 0.013 0.000 0.291 68 I C -0.834 175.081 176.117 -0.338 0.000 0.998 68 I CA -0.584 60.571 61.300 -0.242 0.000 1.227 68 I CB 1.092 39.011 38.000 -0.136 0.000 1.368 68 I HN 0.369 nan 8.210 nan 0.000 0.466 69 Y N 4.896 125.005 120.300 -0.317 0.000 2.468 69 Y HA 0.493 5.051 4.550 0.013 0.000 0.342 69 Y C 0.006 175.696 175.900 -0.350 0.000 1.021 69 Y CA -0.836 57.049 58.100 -0.358 0.000 1.079 69 Y CB 1.886 39.899 38.460 -0.745 0.000 1.226 69 Y HN 0.398 nan 8.280 nan 0.000 0.460 70 K N 1.799 122.129 120.400 -0.117 0.000 2.463 70 K HA 0.664 4.991 4.320 0.013 0.000 0.255 70 K C -2.059 174.543 176.600 0.004 0.000 0.942 70 K CA -0.565 55.568 56.287 -0.257 0.000 0.814 70 K CB 1.202 33.145 32.500 -0.927 0.000 1.122 70 K HN 0.518 nan 8.250 nan 0.000 0.425 71 V N 4.483 124.447 119.914 0.084 0.000 2.333 71 V HA 0.203 4.330 4.120 0.013 0.000 0.274 71 V C -0.221 175.898 176.094 0.041 0.000 1.028 71 V CA -0.589 61.771 62.300 0.100 0.000 0.851 71 V CB 1.005 32.923 31.823 0.159 0.000 1.000 71 V HN 0.805 nan 8.190 nan 0.000 0.456 72 E N 5.830 126.056 120.200 0.043 0.000 2.146 72 E HA 0.480 4.838 4.350 0.013 0.000 0.282 72 E C -1.097 175.498 176.600 -0.008 0.000 0.989 72 E CA -0.570 55.813 56.400 -0.027 0.000 0.799 72 E CB 1.075 30.743 29.700 -0.054 0.000 1.088 72 E HN 0.654 nan 8.360 nan 0.000 0.397 73 I N 4.250 124.797 120.570 -0.039 0.000 2.330 73 I HA 0.140 4.318 4.170 0.013 0.000 0.289 73 I C -0.490 175.627 176.117 0.001 0.000 1.001 73 I CA -0.804 60.467 61.300 -0.048 0.000 1.193 73 I CB 1.423 39.350 38.000 -0.121 0.000 1.345 73 I HN 0.416 nan 8.210 nan 0.000 0.461 74 D N 5.324 125.748 120.400 0.041 0.000 2.608 74 D HA 0.024 4.671 4.640 0.013 0.000 0.224 74 D C 1.643 177.998 176.300 0.092 0.000 1.123 74 D CA 0.094 54.160 54.000 0.110 0.000 1.030 74 D CB 0.630 41.511 40.800 0.134 0.000 1.093 74 D HN 0.631 nan 8.370 nan 0.000 0.497 75 T N -1.637 112.971 114.554 0.090 0.000 2.821 75 T HA -0.183 4.175 4.350 0.013 0.000 0.267 75 T C 1.756 176.624 174.700 0.282 0.000 1.046 75 T CA 0.679 62.851 62.100 0.120 0.000 1.139 75 T CB 0.210 69.168 68.868 0.151 0.000 0.871 75 T HN 0.192 nan 8.240 nan 0.000 0.454 76 K N 0.986 121.535 120.400 0.249 0.000 2.057 76 K HA -0.067 4.261 4.320 0.013 0.000 0.207 76 K C 2.566 179.286 176.600 0.200 0.000 1.049 76 K CA 1.477 57.909 56.287 0.243 0.000 0.931 76 K CB -0.326 32.243 32.500 0.116 0.000 0.714 76 K HN 0.339 nan 8.250 nan 0.000 0.440 77 S N 0.029 115.818 115.700 0.148 0.000 2.382 77 S HA -0.164 4.314 4.470 0.013 0.000 0.228 77 S C 1.531 176.184 174.600 0.089 0.000 1.027 77 S CA 1.162 59.426 58.200 0.107 0.000 0.991 77 S CB -0.443 62.815 63.200 0.095 0.000 0.823 77 S HN 0.429 nan 8.310 nan 0.000 0.469 78 Y N 0.946 121.212 120.300 -0.056 0.000 2.097 78 Y HA -0.212 4.343 4.550 0.008 0.000 0.282 78 Y C 1.872 177.672 175.900 -0.166 0.000 1.152 78 Y CA 1.419 59.404 58.100 -0.191 0.000 1.136 78 Y CB -0.658 37.569 38.460 -0.389 0.000 0.975 78 Y HN 0.278 nan 8.280 nan 0.000 0.498 79 W N 0.838 122.143 121.300 0.009 0.000 2.358 79 W HA -0.126 4.542 4.660 0.012 0.000 0.303 79 W C 2.428 178.893 176.519 -0.090 0.000 1.208 79 W CA 1.362 58.662 57.345 -0.075 0.000 1.274 79 W CB -0.200 29.306 29.460 0.077 0.000 1.138 79 W HN -0.086 nan 8.180 nan 0.000 0.515 80 K N 0.047 120.550 120.400 0.173 0.000 2.148 80 K HA -0.095 4.233 4.320 0.013 0.000 0.204 80 K C 2.188 178.802 176.600 0.023 0.000 1.050 80 K CA 1.272 57.613 56.287 0.091 0.000 0.942 80 K CB -0.486 32.061 32.500 0.078 0.000 0.724 80 K HN 0.107 nan 8.250 nan 0.000 0.446 81 A N 1.035 123.836 122.820 -0.030 0.000 2.067 81 A HA -0.066 4.262 4.320 0.013 0.000 0.219 81 A C 1.798 179.328 177.584 -0.090 0.000 1.158 81 A CA 1.039 53.038 52.037 -0.063 0.000 0.661 81 A CB -0.342 18.608 19.000 -0.083 0.000 0.801 81 A HN 0.177 nan 8.150 nan 0.000 0.452 82 L N -1.295 119.854 121.223 -0.122 0.000 2.592 82 L HA 0.237 4.585 4.340 0.013 0.000 0.227 82 L C 1.471 178.348 176.870 0.011 0.000 1.127 82 L CA 0.447 55.236 54.840 -0.086 0.000 0.884 82 L CB -0.111 41.856 42.059 -0.153 0.000 1.065 82 L HN 0.529 nan 8.230 nan 0.000 0.457 83 G N 0.894 109.710 108.800 0.026 0.000 2.160 83 G HA2 -0.221 3.747 3.960 0.013 0.000 0.244 83 G HA3 -0.221 3.747 3.960 0.013 0.000 0.244 83 G C -0.036 174.905 174.900 0.068 0.000 1.022 83 G CA -0.259 44.866 45.100 0.042 0.000 0.741 83 G HN 0.151 nan 8.290 nan 0.000 0.508 84 I N 0.778 121.415 120.570 0.112 0.000 2.474 84 I HA 0.443 4.621 4.170 0.013 0.000 0.294 84 I C 0.360 176.543 176.117 0.110 0.000 1.005 84 I CA -0.876 60.497 61.300 0.120 0.000 1.113 84 I CB 1.833 39.950 38.000 0.196 0.000 1.289 84 I HN 0.020 nan 8.210 nan 0.000 0.436 85 S N 7.718 123.454 115.700 0.060 0.000 2.415 85 S HA 0.413 4.891 4.470 0.013 0.000 0.313 85 S C -2.027 172.566 174.600 -0.013 0.000 1.067 85 S CA -0.874 57.350 58.200 0.040 0.000 1.099 85 S CB 0.321 63.545 63.200 0.040 0.000 0.991 85 S HN 0.465 nan 8.310 nan 0.000 0.491 86 P HA 0.383 nan 4.420 nan 0.000 0.287 86 P C 0.517 177.612 177.300 -0.342 0.000 1.296 86 P CA -0.801 62.161 63.100 -0.230 0.000 0.811 86 P CB 0.793 32.422 31.700 -0.117 0.000 1.211 87 F N 0.007 119.490 119.950 -0.779 0.000 2.179 87 F HA 0.046 4.579 4.527 0.011 0.000 0.292 87 F C 1.051 176.555 175.800 -0.494 0.000 1.089 87 F CA 0.973 58.467 58.000 -0.843 0.000 1.295 87 F CB -0.605 37.649 39.000 -1.244 0.000 1.041 87 F HN 0.274 nan 8.300 nan 0.000 0.487 88 H N 0.289 119.330 119.070 -0.050 0.000 2.551 88 H HA 0.151 4.715 4.556 0.012 0.000 0.358 88 H C 1.240 176.488 175.328 -0.132 0.000 1.151 88 H CA -0.143 55.876 56.048 -0.048 0.000 1.374 88 H CB 0.712 30.607 29.762 0.221 0.000 1.473 88 H HN 0.041 nan 8.280 nan 0.000 0.574 89 E N 1.336 121.454 120.200 -0.137 0.000 2.046 89 E HA -0.056 4.302 4.350 0.013 0.000 0.190 89 E C 0.295 176.749 176.600 -0.244 0.000 0.982 89 E CA 1.221 57.440 56.400 -0.301 0.000 0.800 89 E CB 0.185 29.520 29.700 -0.608 0.000 0.756 89 E HN 0.734 nan 8.360 nan 0.000 0.449 90 H N -2.896 116.210 119.070 0.060 0.000 2.948 90 H HA 0.677 5.240 4.556 0.012 0.000 0.315 90 H C -1.163 174.082 175.328 -0.138 0.000 1.360 90 H CA -0.920 55.116 56.048 -0.020 0.000 1.125 90 H CB 1.043 30.790 29.762 -0.025 0.000 1.844 90 H HN -0.004 nan 8.280 nan 0.000 0.529 91 A N 0.977 123.704 122.820 -0.155 0.000 2.304 91 A HA 0.511 4.839 4.320 0.013 0.000 0.323 91 A C -0.658 176.856 177.584 -0.117 0.000 1.195 91 A CA -0.592 51.145 52.037 -0.500 0.000 0.826 91 A CB 0.841 19.208 19.000 -1.054 0.000 1.184 91 A HN 0.629 nan 8.150 nan 0.000 0.496 92 E N 0.796 121.007 120.200 0.018 0.000 2.187 92 E HA 0.544 4.902 4.350 0.013 0.000 0.268 92 E C -1.314 175.334 176.600 0.079 0.000 0.896 92 E CA -0.447 55.974 56.400 0.035 0.000 0.766 92 E CB 2.309 32.035 29.700 0.044 0.000 1.142 92 E HN 0.334 nan 8.360 nan 0.000 0.408 93 V N 3.769 123.734 119.914 0.085 0.000 2.376 93 V HA 0.381 4.509 4.120 0.013 0.000 0.287 93 V C -0.767 175.488 176.094 0.268 0.000 1.015 93 V CA -0.822 61.585 62.300 0.178 0.000 0.834 93 V CB 1.499 33.425 31.823 0.172 0.000 1.001 93 V HN 0.421 nan 8.190 nan 0.000 0.428 94 V N 6.660 126.732 119.914 0.263 0.000 2.448 94 V HA 0.753 4.881 4.120 0.013 0.000 0.295 94 V C -0.599 175.702 176.094 0.345 0.000 1.025 94 V CA -0.539 61.886 62.300 0.210 0.000 0.859 94 V CB 1.316 33.222 31.823 0.138 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 0.948 120.978 119.950 0.134 0.000 2.665 95 F HA 0.666 5.200 4.527 0.013 0.000 0.308 95 F C -0.401 175.469 175.800 0.118 0.000 1.112 95 F CA -0.894 57.171 58.000 0.108 0.000 0.972 95 F CB 1.005 40.050 39.000 0.076 0.000 1.295 95 F HN 0.244 nan 8.300 nan 0.000 0.440 96 T N 2.439 117.104 114.554 0.184 0.000 2.851 96 T HA 0.661 5.019 4.350 0.013 0.000 0.298 96 T C -0.060 174.748 174.700 0.179 0.000 0.977 96 T CA 0.262 62.421 62.100 0.098 0.000 1.126 96 T CB 0.871 69.792 68.868 0.087 0.000 0.916 96 T HN 0.938 nan 8.240 nan 0.000 0.529 97 A N 3.467 126.308 122.820 0.036 0.000 2.374 97 A HA 0.684 5.012 4.320 0.013 0.000 0.317 97 A C 0.541 178.074 177.584 -0.086 0.000 1.094 97 A CA -0.890 51.081 52.037 -0.110 0.000 0.765 97 A CB 0.586 19.215 19.000 -0.618 0.000 1.268 97 A HN 0.822 nan 8.150 nan 0.000 0.438 98 N N 0.521 119.262 118.700 0.069 0.000 2.741 98 N HA -0.204 4.544 4.740 0.013 0.000 0.251 98 N C 0.280 175.802 175.510 0.021 0.000 1.112 98 N CA 1.445 54.511 53.050 0.025 0.000 0.750 98 N CB -0.869 37.527 38.487 -0.152 0.000 1.119 98 N HN 0.947 nan 8.380 nan 0.000 0.561 99 D N -1.174 119.256 120.400 0.050 0.000 2.317 99 D HA 0.039 4.686 4.640 0.013 0.000 0.211 99 D C 0.618 176.938 176.300 0.033 0.000 0.966 99 D CA 0.765 54.784 54.000 0.032 0.000 0.876 99 D CB -0.107 40.717 40.800 0.040 0.000 0.927 99 D HN 0.114 nan 8.370 nan 0.000 0.519 100 S N -0.468 115.259 115.700 0.046 0.000 2.581 100 S HA 0.598 5.076 4.470 0.013 0.000 0.245 100 S C 0.281 174.900 174.600 0.031 0.000 1.115 100 S CA -0.046 58.174 58.200 0.034 0.000 1.093 100 S CB 0.154 63.375 63.200 0.035 0.000 0.853 100 S HN 0.760 nan 8.310 nan 0.000 0.479 101 G N 2.922 111.740 108.800 0.030 0.000 2.661 101 G HA2 -0.116 3.852 3.960 0.013 0.000 0.685 101 G HA3 -0.116 3.852 3.960 0.013 0.000 0.685 101 G C -3.363 171.563 174.900 0.044 0.000 1.298 101 G CA -1.301 43.816 45.100 0.029 0.000 0.855 101 G HN 0.133 nan 8.290 nan 0.000 0.560 102 P HA 0.333 nan 4.420 nan 0.000 0.267 102 P C -0.304 177.038 177.300 0.070 0.000 1.205 102 P CA 0.243 63.390 63.100 0.080 0.000 0.765 102 P CB 0.703 32.452 31.700 0.082 0.000 0.828 103 R N 2.769 123.335 120.500 0.109 0.000 2.888 103 R HA 0.490 4.838 4.340 0.013 0.000 0.266 103 R C 0.285 176.553 176.300 -0.055 0.000 1.020 103 R CA -1.092 54.956 56.100 -0.088 0.000 0.963 103 R CB 1.694 31.761 30.300 -0.388 0.000 1.197 103 R HN 0.482 nan 8.270 nan 0.000 0.481 104 R N 1.181 121.572 120.500 -0.181 0.000 2.265 104 R HA 0.369 4.717 4.340 0.013 0.000 0.319 104 R C -0.824 175.324 176.300 -0.253 0.000 1.006 104 R CA -0.338 55.720 56.100 -0.071 0.000 0.880 104 R CB 0.796 31.074 30.300 -0.035 0.000 1.077 104 R HN 0.426 nan 8.270 nan 0.000 0.454 105 Y N 0.740 121.065 120.300 0.041 0.000 2.335 105 Y HA 0.279 4.836 4.550 0.012 0.000 0.338 105 Y C 0.278 176.126 175.900 -0.087 0.000 0.977 105 Y CA -0.645 57.438 58.100 -0.029 0.000 1.114 105 Y CB 2.278 40.739 38.460 0.002 0.000 1.182 105 Y HN 0.420 nan 8.280 nan 0.000 0.463 106 T N 5.352 119.910 114.554 0.006 0.000 2.770 106 T HA 0.467 4.824 4.350 0.013 0.000 0.283 106 T C -0.414 174.247 174.700 -0.066 0.000 0.988 106 T CA -0.528 61.547 62.100 -0.043 0.000 0.957 106 T CB 0.357 69.192 68.868 -0.055 0.000 0.930 106 T HN 0.262 nan 8.240 nan 0.000 0.443 107 I N 3.485 124.005 120.570 -0.084 0.000 2.307 107 I HA 0.533 4.711 4.170 0.013 0.000 0.289 107 I C 0.506 176.578 176.117 -0.075 0.000 1.021 107 I CA -0.924 60.318 61.300 -0.096 0.000 1.224 107 I CB 0.381 38.323 38.000 -0.096 0.000 1.376 107 I HN 0.641 nan 8.210 nan 0.000 0.470 108 A N 5.569 128.354 122.820 -0.058 0.000 2.325 108 A HA 0.945 5.273 4.320 0.013 0.000 0.333 108 A C -0.320 177.249 177.584 -0.026 0.000 1.155 108 A CA -0.468 51.541 52.037 -0.047 0.000 0.814 108 A CB 1.453 20.432 19.000 -0.035 0.000 1.206 108 A HN 0.813 nan 8.150 nan 0.000 0.482 109 A N 0.895 123.695 122.820 -0.033 0.000 2.449 109 A HA 0.681 5.009 4.320 0.013 0.000 0.302 109 A C -1.462 176.123 177.584 0.001 0.000 1.048 109 A CA -0.403 51.631 52.037 -0.004 0.000 0.708 109 A CB 1.337 20.305 19.000 -0.054 0.000 1.274 109 A HN 1.696 nan 8.150 nan 0.000 0.410 110 L N 2.727 123.989 121.223 0.066 0.000 2.349 110 L HA 0.711 5.059 4.340 0.013 0.000 0.278 110 L C -1.463 175.507 176.870 0.167 0.000 0.996 110 L CA -0.233 54.657 54.840 0.083 0.000 0.825 110 L CB 1.092 43.200 42.059 0.081 0.000 1.243 110 L HN 0.619 nan 8.230 nan 0.000 0.412 111 L N 4.332 125.666 121.223 0.186 0.000 2.329 111 L HA 0.707 5.054 4.340 0.013 0.000 0.279 111 L C -0.133 177.083 176.870 0.577 0.000 1.014 111 L CA -0.400 54.664 54.840 0.374 0.000 0.814 111 L CB 1.794 44.016 42.059 0.271 0.000 1.257 111 L HN 0.633 nan 8.230 nan 0.000 0.424 112 S N 1.952 117.976 115.700 0.540 0.000 2.599 112 S HA 0.441 4.918 4.470 0.013 0.000 0.287 112 S C -2.056 172.548 174.600 0.007 0.000 1.105 112 S CA -1.002 57.386 58.200 0.312 0.000 0.899 112 S CB 2.409 65.716 63.200 0.178 0.000 1.100 112 S HN 0.362 nan 8.310 nan 0.000 0.482 113 P HA -0.065 nan 4.420 nan 0.000 0.217 113 P C 0.022 177.246 177.300 -0.126 0.000 1.148 113 P CA 1.382 64.057 63.100 -0.708 0.000 0.828 113 P CB 0.059 31.447 31.700 -0.522 0.000 0.783 114 Y N -2.047 118.216 120.300 -0.063 0.000 2.660 114 Y HA 0.473 5.029 4.550 0.011 0.000 0.254 114 Y C 0.570 176.558 175.900 0.146 0.000 1.176 114 Y CA -0.132 57.977 58.100 0.015 0.000 1.195 114 Y CB 0.588 38.973 38.460 -0.126 0.000 1.190 114 Y HN -0.192 nan 8.280 nan 0.000 0.535 115 S N 0.069 115.976 115.700 0.346 0.000 2.543 115 S HA 0.632 5.110 4.470 0.013 0.000 0.274 115 S C -1.797 172.956 174.600 0.255 0.000 1.149 115 S CA -0.518 57.821 58.200 0.231 0.000 0.866 115 S CB 0.700 63.968 63.200 0.113 0.000 1.111 115 S HN 0.193 nan 8.310 nan 0.000 0.457 116 Y N 0.280 120.606 120.300 0.042 0.000 2.597 116 Y HA 0.839 5.397 4.550 0.013 0.000 0.340 116 Y C -0.607 175.299 175.900 0.010 0.000 1.097 116 Y CA -0.860 57.260 58.100 0.032 0.000 1.037 116 Y CB 1.044 39.505 38.460 0.001 0.000 1.305 116 Y HN 0.640 nan 8.280 nan 0.000 0.463 117 S N 0.810 116.629 115.700 0.198 0.000 2.536 117 S HA 0.817 5.295 4.470 0.013 0.000 0.298 117 S C -0.992 173.719 174.600 0.184 0.000 1.083 117 S CA -0.479 57.788 58.200 0.112 0.000 0.995 117 S CB 1.956 65.192 63.200 0.059 0.000 1.058 117 S HN 1.093 nan 8.310 nan 0.000 0.488 118 T N 1.217 115.853 114.554 0.137 0.000 2.912 118 T HA 0.710 5.067 4.350 0.013 0.000 0.299 118 T C -1.312 173.416 174.700 0.047 0.000 1.052 118 T CA -0.242 61.919 62.100 0.102 0.000 0.996 118 T CB 1.656 70.605 68.868 0.136 0.000 1.070 118 T HN 0.804 nan 8.240 nan 0.000 0.465 119 T N 2.805 117.368 114.554 0.015 0.000 2.912 119 T HA 0.763 5.120 4.350 0.013 0.000 0.299 119 T C -0.861 173.818 174.700 -0.036 0.000 1.052 119 T CA -0.630 61.467 62.100 -0.006 0.000 0.996 119 T CB 1.593 70.458 68.868 -0.005 0.000 1.070 119 T HN 0.878 nan 8.240 nan 0.000 0.465 120 A N 2.189 124.980 122.820 -0.049 0.000 2.304 120 A HA 0.772 5.100 4.320 0.013 0.000 0.323 120 A C -0.568 176.982 177.584 -0.056 0.000 1.195 120 A CA -0.601 51.390 52.037 -0.078 0.000 0.826 120 A CB 0.728 19.658 19.000 -0.117 0.000 1.184 120 A HN 0.670 nan 8.150 nan 0.000 0.496 121 V N 3.467 123.344 119.914 -0.062 0.000 2.384 121 V HA 0.441 4.569 4.120 0.013 0.000 0.287 121 V C -0.468 175.563 176.094 -0.106 0.000 1.020 121 V CA -0.403 61.858 62.300 -0.066 0.000 0.850 121 V CB 1.373 33.164 31.823 -0.053 0.000 0.987 121 V HN 0.635 nan 8.190 nan 0.000 0.436 122 V N 4.531 124.362 119.914 -0.138 0.000 2.444 122 V HA 0.686 4.814 4.120 0.013 0.000 0.294 122 V C 0.175 176.147 176.094 -0.203 0.000 1.022 122 V CA -0.378 61.762 62.300 -0.268 0.000 0.850 122 V CB 2.086 33.735 31.823 -0.291 0.000 0.992 122 V HN 0.998 nan 8.190 nan 0.000 0.426 123 T N 0.795 115.219 114.554 -0.216 0.000 2.907 123 T HA 0.567 4.925 4.350 0.013 0.000 0.292 123 T C -0.414 174.208 174.700 -0.130 0.000 1.043 123 T CA -0.777 61.244 62.100 -0.133 0.000 1.003 123 T CB 2.282 71.098 68.868 -0.086 0.000 1.084 123 T HN 0.452 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.651 118.700 -0.081 0.000 1.763 124 N HA 0.000 4.748 4.740 0.013 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.058 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667