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 3imw_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 0.000 177.225 177.300 -0.124 0.000 1.155 11 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 11 P CB 0.000 31.742 31.700 0.070 0.000 0.726 12 L N 1.553 122.609 121.223 -0.279 0.000 2.441 12 L HA 0.689 5.021 4.340 -0.014 0.000 0.270 12 L C -1.217 175.536 176.870 -0.196 0.000 0.973 12 L CA -0.368 54.278 54.840 -0.323 0.000 0.842 12 L CB 1.672 43.334 42.059 -0.663 0.000 1.239 12 L HN -0.069 nan 8.230 nan 0.000 0.406 13 M N 4.648 124.155 119.600 -0.155 0.000 2.572 13 M HA 0.731 5.202 4.480 -0.014 0.000 0.299 13 M C -1.279 174.906 176.300 -0.192 0.000 1.205 13 M CA -0.972 54.200 55.300 -0.213 0.000 0.876 13 M CB 2.543 35.010 32.600 -0.221 0.000 1.728 13 M HN 0.217 nan 8.290 nan 0.000 0.458 14 V N 1.676 121.450 119.914 -0.232 0.000 2.656 14 V HA 0.632 4.744 4.120 -0.014 0.000 0.307 14 V C -0.917 175.062 176.094 -0.192 0.000 1.051 14 V CA -0.701 61.495 62.300 -0.174 0.000 0.893 14 V CB 2.139 33.877 31.823 -0.141 0.000 0.999 14 V HN 0.760 nan 8.190 nan 0.000 0.426 15 K N 3.368 123.682 120.400 -0.143 0.000 2.426 15 K HA 0.781 5.092 4.320 -0.014 0.000 0.254 15 K C -1.690 174.845 176.600 -0.109 0.000 0.936 15 K CA -0.380 55.834 56.287 -0.122 0.000 0.801 15 K CB 1.995 34.439 32.500 -0.093 0.000 1.139 15 K HN 0.445 nan 8.250 nan 0.000 0.424 16 V N 5.592 125.432 119.914 -0.123 0.000 2.531 16 V HA 0.548 4.660 4.120 -0.014 0.000 0.301 16 V C -0.662 175.348 176.094 -0.139 0.000 1.034 16 V CA -0.846 61.364 62.300 -0.149 0.000 0.865 16 V CB 1.422 33.109 31.823 -0.225 0.000 0.995 16 V HN 0.678 nan 8.190 nan 0.000 0.424 17 L N 2.976 124.137 121.223 -0.103 0.000 2.341 17 L HA 0.685 5.017 4.340 -0.014 0.000 0.267 17 L C -0.887 175.961 176.870 -0.037 0.000 1.009 17 L CA -0.585 54.221 54.840 -0.056 0.000 0.819 17 L CB 2.354 44.408 42.059 -0.007 0.000 1.323 17 L HN 0.578 nan 8.230 nan 0.000 0.425 18 D N 0.882 121.294 120.400 0.021 0.000 2.381 18 D HA 0.390 5.021 4.640 -0.014 0.000 0.235 18 D C 0.258 176.672 176.300 0.190 0.000 1.068 18 D CA -0.368 53.711 54.000 0.132 0.000 0.832 18 D CB 2.280 43.172 40.800 0.152 0.000 1.101 18 D HN 0.596 nan 8.370 nan 0.000 0.515 19 A N 3.250 126.223 122.820 0.254 0.000 2.169 19 A HA 0.063 4.375 4.320 -0.014 0.000 0.212 19 A C 1.800 179.502 177.584 0.198 0.000 1.153 19 A CA 0.419 52.574 52.037 0.197 0.000 0.756 19 A CB 0.184 19.294 19.000 0.182 0.000 0.813 19 A HN 0.470 nan 8.150 nan 0.000 0.471 20 V N -0.438 119.647 119.914 0.285 0.000 2.426 20 V HA -0.065 4.047 4.120 -0.014 0.000 0.242 20 V C 2.353 178.555 176.094 0.180 0.000 1.036 20 V CA 1.597 64.036 62.300 0.232 0.000 1.044 20 V CB -0.508 31.505 31.823 0.316 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N -0.043 120.576 120.500 0.199 0.000 2.290 21 R HA 0.277 4.608 4.340 -0.014 0.000 0.197 21 R C 1.298 177.660 176.300 0.103 0.000 0.913 21 R CA 0.660 56.842 56.100 0.137 0.000 1.040 21 R CB 0.407 30.789 30.300 0.138 0.000 0.992 21 R HN 0.537 nan 8.270 nan 0.000 0.500 22 G N 2.308 111.172 108.800 0.107 0.000 2.324 22 G HA2 -0.267 3.685 3.960 -0.014 0.000 0.292 22 G HA3 -0.267 3.685 3.960 -0.014 0.000 0.292 22 G C -0.182 174.756 174.900 0.063 0.000 1.079 22 G CA 0.522 45.668 45.100 0.077 0.000 1.026 22 G HN 0.443 nan 8.290 nan 0.000 0.506 23 S N -1.485 114.256 115.700 0.067 0.000 2.638 23 S HA 0.885 5.347 4.470 -0.014 0.000 0.274 23 S C -3.104 171.515 174.600 0.031 0.000 1.157 23 S CA -1.430 56.800 58.200 0.050 0.000 0.826 23 S CB 2.855 66.092 63.200 0.062 0.000 1.139 23 S HN 0.124 nan 8.310 nan 0.000 0.474 24 P HA 0.359 nan 4.420 nan 0.000 0.269 24 P C -1.001 176.282 177.300 -0.029 0.000 1.215 24 P CA -0.150 62.940 63.100 -0.018 0.000 0.780 24 P CB 0.245 31.937 31.700 -0.013 0.000 0.898 25 A N 3.778 126.520 122.820 -0.129 0.000 2.316 25 A HA 0.420 4.732 4.320 -0.014 0.000 0.311 25 A C 0.059 177.538 177.584 -0.175 0.000 1.339 25 A CA -0.481 51.385 52.037 -0.284 0.000 0.960 25 A CB -0.796 17.763 19.000 -0.735 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 2.124 122.705 120.570 0.018 0.000 2.428 26 I HA 0.208 4.370 4.170 -0.014 0.000 0.296 26 I C 0.321 176.474 176.117 0.060 0.000 0.985 26 I CA -0.540 60.775 61.300 0.026 0.000 1.260 26 I CB 0.844 38.870 38.000 0.043 0.000 1.389 26 I HN 0.721 nan 8.210 nan 0.000 0.484 27 N N 2.445 121.151 118.700 0.010 0.000 2.747 27 N HA -0.134 4.597 4.740 -0.014 0.000 0.249 27 N C -0.751 174.774 175.510 0.025 0.000 1.107 27 N CA 0.345 53.404 53.050 0.015 0.000 0.707 27 N CB -0.974 37.531 38.487 0.030 0.000 1.054 27 N HN 0.269 nan 8.380 nan 0.000 0.555 28 V N 0.656 120.550 119.914 -0.033 0.000 2.488 28 V HA 0.502 4.613 4.120 -0.014 0.000 0.277 28 V C 1.111 177.168 176.094 -0.062 0.000 1.046 28 V CA -0.612 61.648 62.300 -0.066 0.000 0.986 28 V CB 1.450 33.134 31.823 -0.231 0.000 0.989 28 V HN 0.365 nan 8.190 nan 0.000 0.475 29 A N 5.462 128.269 122.820 -0.021 0.000 2.401 29 A HA 0.618 4.930 4.320 -0.014 0.000 0.259 29 A C -0.357 177.208 177.584 -0.033 0.000 1.103 29 A CA -0.198 51.821 52.037 -0.030 0.000 0.789 29 A CB 0.405 19.444 19.000 0.066 0.000 1.035 29 A HN 0.724 nan 8.150 nan 0.000 0.491 30 V N 4.583 124.415 119.914 -0.137 0.000 2.577 30 V HA 0.384 4.495 4.120 -0.014 0.000 0.303 30 V C -0.582 175.350 176.094 -0.271 0.000 1.042 30 V CA -0.574 61.655 62.300 -0.118 0.000 0.872 30 V CB 1.599 33.347 31.823 -0.125 0.000 0.998 30 V HN 0.955 nan 8.190 nan 0.000 0.423 31 H N 2.956 121.960 119.070 -0.109 0.000 2.547 31 H HA 0.611 5.158 4.556 -0.015 0.000 0.342 31 H C -1.111 174.029 175.328 -0.313 0.000 1.048 31 H CA -0.511 55.388 56.048 -0.249 0.000 1.204 31 H CB 2.542 32.160 29.762 -0.240 0.000 1.493 31 H HN 0.418 nan 8.280 nan 0.000 0.511 32 V N 4.753 124.491 119.914 -0.292 0.000 2.483 32 V HA 0.352 4.463 4.120 -0.014 0.000 0.295 32 V C -0.485 175.447 176.094 -0.269 0.000 1.035 32 V CA -0.582 61.654 62.300 -0.107 0.000 0.896 32 V CB 0.938 32.854 31.823 0.155 0.000 0.986 32 V HN 0.478 nan 8.190 nan 0.000 0.447 33 F N 2.643 122.698 119.950 0.176 0.000 2.577 33 F HA 0.735 5.253 4.527 -0.014 0.000 0.318 33 F C 0.115 176.021 175.800 0.177 0.000 1.065 33 F CA -0.827 57.298 58.000 0.208 0.000 0.929 33 F CB 2.019 41.081 39.000 0.104 0.000 1.237 33 F HN 0.339 nan 8.300 nan 0.000 0.468 34 R N 1.790 122.477 120.500 0.311 0.000 2.562 34 R HA 0.399 4.730 4.340 -0.014 0.000 0.298 34 R C -0.916 175.400 176.300 0.026 0.000 0.961 34 R CA -0.880 55.140 56.100 -0.134 0.000 0.881 34 R CB 1.470 31.500 30.300 -0.450 0.000 1.159 34 R HN 0.705 nan 8.270 nan 0.000 0.450 35 K N 2.788 123.063 120.400 -0.208 0.000 2.379 35 K HA 0.256 4.568 4.320 -0.014 0.000 0.284 35 K C -0.684 175.711 176.600 -0.342 0.000 1.044 35 K CA -0.082 55.892 56.287 -0.522 0.000 0.974 35 K CB 0.990 33.025 32.500 -0.776 0.000 0.962 35 K HN 0.676 nan 8.250 nan 0.000 0.474 36 A N 3.232 125.880 122.820 -0.287 0.000 2.257 36 A HA 0.479 4.790 4.320 -0.014 0.000 0.289 36 A C 0.996 178.461 177.584 -0.199 0.000 1.095 36 A CA 0.208 52.135 52.037 -0.184 0.000 0.836 36 A CB 0.745 19.677 19.000 -0.114 0.000 1.111 36 A HN 0.909 nan 8.150 nan 0.000 0.497 37 A N -0.115 122.622 122.820 -0.138 0.000 2.070 37 A HA -0.081 4.231 4.320 -0.014 0.000 0.220 37 A C 1.208 178.717 177.584 -0.124 0.000 1.159 37 A CA 1.988 53.952 52.037 -0.122 0.000 0.656 37 A CB -0.529 18.421 19.000 -0.084 0.000 0.800 37 A HN 0.849 nan 8.150 nan 0.000 0.453 38 D N -2.541 117.783 120.400 -0.126 0.000 2.342 38 D HA 0.123 4.754 4.640 -0.014 0.000 0.221 38 D C -0.185 176.022 176.300 -0.156 0.000 1.101 38 D CA 0.468 54.399 54.000 -0.115 0.000 0.837 38 D CB -0.134 40.615 40.800 -0.085 0.000 0.938 38 D HN 0.205 nan 8.370 nan 0.000 0.508 39 D N -0.512 119.755 120.400 -0.222 0.000 3.006 39 D HA -0.148 4.483 4.640 -0.014 0.000 0.205 39 D C -0.105 175.945 176.300 -0.418 0.000 1.075 39 D CA 1.471 55.282 54.000 -0.316 0.000 1.000 39 D CB -1.752 38.911 40.800 -0.228 0.000 1.097 39 D HN 0.583 nan 8.370 nan 0.000 0.426 40 T N -3.043 111.315 114.554 -0.326 0.000 2.874 40 T HA 0.502 4.843 4.350 -0.014 0.000 0.281 40 T C 0.169 174.650 174.700 -0.365 0.000 0.994 40 T CA -0.579 61.344 62.100 -0.296 0.000 1.015 40 T CB 1.088 69.887 68.868 -0.115 0.000 1.028 40 T HN 0.180 nan 8.240 nan 0.000 0.523 41 W N 1.619 122.871 121.300 -0.081 0.000 2.291 41 W HA 0.397 5.048 4.660 -0.014 0.000 0.312 41 W C 0.401 176.956 176.519 0.060 0.000 1.061 41 W CA -0.793 56.513 57.345 -0.065 0.000 1.296 41 W CB 0.757 30.066 29.460 -0.251 0.000 1.223 41 W HN 0.826 nan 8.180 nan 0.000 0.421 42 E N 4.073 124.507 120.200 0.390 0.000 2.191 42 E HA 0.481 4.822 4.350 -0.014 0.000 0.278 42 E C -2.527 174.368 176.600 0.491 0.000 0.972 42 E CA -2.576 54.043 56.400 0.365 0.000 0.804 42 E CB 1.457 31.277 29.700 0.201 0.000 1.110 42 E HN 0.022 nan 8.360 nan 0.000 0.394 43 P HA -0.086 nan 4.420 nan 0.000 0.264 43 P C -1.174 176.233 177.300 0.179 0.000 1.183 43 P CA 0.307 63.506 63.100 0.164 0.000 0.763 43 P CB 0.198 31.966 31.700 0.113 0.000 0.807 44 F N 3.178 123.088 119.950 -0.067 0.000 2.531 44 F HA 0.584 5.103 4.527 -0.014 0.000 0.273 44 F C -0.048 175.735 175.800 -0.029 0.000 0.960 44 F CA 0.564 58.575 58.000 0.020 0.000 1.207 44 F CB 0.408 39.495 39.000 0.146 0.000 1.012 44 F HN 0.376 nan 8.300 nan 0.000 0.738 45 A N -0.142 122.610 122.820 -0.114 0.000 2.605 45 A HA 0.661 4.973 4.320 -0.014 0.000 0.294 45 A C -1.103 176.363 177.584 -0.197 0.000 1.062 45 A CA 0.112 52.029 52.037 -0.200 0.000 0.682 45 A CB 0.687 19.569 19.000 -0.197 0.000 1.278 45 A HN 0.557 nan 8.150 nan 0.000 0.410 46 S N -0.436 115.127 115.700 -0.228 0.000 2.615 46 S HA 0.992 5.453 4.470 -0.014 0.000 0.269 46 S C -0.172 174.273 174.600 -0.259 0.000 1.161 46 S CA -0.048 57.959 58.200 -0.322 0.000 0.817 46 S CB 1.162 64.043 63.200 -0.533 0.000 1.131 46 S HN 2.691 nan 8.310 nan 0.000 0.467 47 G N 0.201 108.828 108.800 -0.288 0.000 2.340 47 G HA2 0.540 4.492 3.960 -0.014 0.000 0.299 47 G HA3 0.540 4.492 3.960 -0.014 0.000 0.299 47 G C -2.394 172.401 174.900 -0.174 0.000 1.291 47 G CA -0.878 44.107 45.100 -0.191 0.000 0.841 47 G HN 0.625 nan 8.290 nan 0.000 0.500 48 K N 1.106 121.437 120.400 -0.115 0.000 2.324 48 K HA 0.563 4.875 4.320 -0.014 0.000 0.253 48 K C 0.198 176.753 176.600 -0.075 0.000 0.932 48 K CA -0.526 55.709 56.287 -0.087 0.000 0.799 48 K CB 1.814 34.280 32.500 -0.056 0.000 1.154 48 K HN 0.930 nan 8.250 nan 0.000 0.425 49 T N -0.829 113.675 114.554 -0.082 0.000 2.932 49 T HA 0.059 4.400 4.350 -0.014 0.000 0.312 49 T C 0.951 175.625 174.700 -0.044 0.000 1.071 49 T CA -0.441 61.613 62.100 -0.077 0.000 1.128 49 T CB 0.466 69.270 68.868 -0.108 0.000 0.984 49 T HN 0.558 nan 8.240 nan 0.000 0.549 50 S N 1.688 117.372 115.700 -0.026 0.000 2.640 50 S HA 0.187 4.649 4.470 -0.014 0.000 0.262 50 S C 1.172 175.768 174.600 -0.006 0.000 1.232 50 S CA -0.786 57.410 58.200 -0.006 0.000 0.988 50 S CB 0.338 63.550 63.200 0.021 0.000 1.034 50 S HN 0.741 nan 8.310 nan 0.000 0.569 51 E N 0.673 120.874 120.200 0.001 0.000 2.265 51 E HA -0.089 4.253 4.350 -0.014 0.000 0.196 51 E C 1.838 178.440 176.600 0.003 0.000 0.996 51 E CA 1.377 57.779 56.400 0.003 0.000 0.832 51 E CB -0.402 29.300 29.700 0.004 0.000 0.756 51 E HN 0.767 nan 8.360 nan 0.000 0.491 52 S N -1.447 114.257 115.700 0.006 0.000 2.557 52 S HA 0.296 4.757 4.470 -0.014 0.000 0.223 52 S C 1.385 175.980 174.600 -0.008 0.000 0.969 52 S CA 0.394 58.598 58.200 0.008 0.000 0.927 52 S CB 0.587 63.802 63.200 0.024 0.000 0.806 52 S HN 0.219 nan 8.310 nan 0.000 0.489 53 G N 0.650 109.435 108.800 -0.026 0.000 2.147 53 G HA2 -0.224 3.727 3.960 -0.014 0.000 0.244 53 G HA3 -0.224 3.727 3.960 -0.014 0.000 0.244 53 G C -0.326 174.526 174.900 -0.081 0.000 1.005 53 G CA 0.202 45.263 45.100 -0.066 0.000 0.713 53 G HN 0.613 nan 8.290 nan 0.000 0.515 54 E N -1.160 119.007 120.200 -0.054 0.000 2.244 54 E HA 0.728 5.070 4.350 -0.014 0.000 0.266 54 E C -0.964 175.567 176.600 -0.114 0.000 0.914 54 E CA -1.100 55.235 56.400 -0.107 0.000 0.794 54 E CB 2.241 31.931 29.700 -0.017 0.000 1.210 54 E HN 0.188 nan 8.360 nan 0.000 0.414 55 L N 2.858 123.929 121.223 -0.253 0.000 2.446 55 L HA 0.328 4.659 4.340 -0.014 0.000 0.268 55 L C -1.356 175.323 176.870 -0.319 0.000 0.975 55 L CA -0.230 54.497 54.840 -0.188 0.000 0.848 55 L CB 0.915 42.882 42.059 -0.153 0.000 1.225 55 L HN 0.592 nan 8.230 nan 0.000 0.410 56 H N 2.947 121.973 119.070 -0.072 0.000 2.754 56 H HA 0.593 5.141 4.556 -0.014 0.000 0.352 56 H C 0.621 175.903 175.328 -0.077 0.000 1.213 56 H CA -0.271 55.734 56.048 -0.071 0.000 1.244 56 H CB 1.969 31.696 29.762 -0.058 0.000 1.843 56 H HN 0.755 nan 8.280 nan 0.000 0.587 57 G N 0.567 109.405 108.800 0.063 0.000 2.153 57 G HA2 -0.264 3.687 3.960 -0.014 0.000 0.252 57 G HA3 -0.264 3.687 3.960 -0.014 0.000 0.252 57 G C 0.991 175.857 174.900 -0.057 0.000 0.994 57 G CA 0.609 45.707 45.100 -0.003 0.000 0.698 57 G HN 0.502 nan 8.290 nan 0.000 0.521 58 L N -1.075 120.100 121.223 -0.080 0.000 2.056 58 L HA 0.204 4.535 4.340 -0.014 0.000 0.207 58 L C 1.719 178.503 176.870 -0.143 0.000 1.078 58 L CA 1.968 56.740 54.840 -0.113 0.000 0.749 58 L CB -0.049 41.948 42.059 -0.103 0.000 0.901 58 L HN 0.464 nan 8.230 nan 0.000 0.433 59 T N -2.286 112.201 114.554 -0.112 0.000 2.731 59 T HA 0.435 4.777 4.350 -0.014 0.000 0.300 59 T C -0.909 173.773 174.700 -0.030 0.000 1.283 59 T CA -0.222 61.826 62.100 -0.086 0.000 1.005 59 T CB 1.671 70.573 68.868 0.057 0.000 1.420 59 T HN 0.170 nan 8.240 nan 0.000 0.503 60 T N -0.845 113.731 114.554 0.038 0.000 2.926 60 T HA 0.550 4.891 4.350 -0.014 0.000 0.289 60 T C 0.884 175.670 174.700 0.143 0.000 1.054 60 T CA -0.719 61.418 62.100 0.062 0.000 1.015 60 T CB 1.657 70.552 68.868 0.046 0.000 1.167 60 T HN 0.624 nan 8.240 nan 0.000 0.526 61 E N 0.226 120.504 120.200 0.129 0.000 2.118 61 E HA -0.201 4.141 4.350 -0.014 0.000 0.195 61 E C 1.722 178.430 176.600 0.181 0.000 0.992 61 E CA 1.308 57.813 56.400 0.175 0.000 0.804 61 E CB -0.071 29.705 29.700 0.127 0.000 0.741 61 E HN 0.745 nan 8.360 nan 0.000 0.458 62 E N 1.040 121.320 120.200 0.134 0.000 2.058 62 E HA -0.202 4.139 4.350 -0.014 0.000 0.194 62 E C 1.632 178.327 176.600 0.160 0.000 0.997 62 E CA 1.457 57.928 56.400 0.118 0.000 0.801 62 E CB 0.083 29.832 29.700 0.082 0.000 0.746 62 E HN 0.289 nan 8.360 nan 0.000 0.450 63 E N -1.244 119.081 120.200 0.207 0.000 2.318 63 E HA -0.036 4.306 4.350 -0.014 0.000 0.193 63 E C 0.041 176.936 176.600 0.491 0.000 0.998 63 E CA -0.103 56.470 56.400 0.289 0.000 0.859 63 E CB 0.062 29.892 29.700 0.218 0.000 0.812 63 E HN 0.132 nan 8.360 nan 0.000 0.492 64 F N 3.049 123.158 119.950 0.265 0.000 2.573 64 F HA 0.124 4.643 4.527 -0.015 0.000 0.349 64 F C 0.196 176.061 175.800 0.109 0.000 1.213 64 F CA -1.350 56.764 58.000 0.189 0.000 1.300 64 F CB -0.235 38.814 39.000 0.081 0.000 1.661 64 F HN -0.297 nan 8.300 nan 0.000 0.616 65 V N 0.343 120.274 119.914 0.028 0.000 3.214 65 V HA 0.374 4.486 4.120 -0.014 0.000 0.306 65 V C 0.485 176.474 176.094 -0.176 0.000 1.078 65 V CA -1.102 61.165 62.300 -0.055 0.000 1.077 65 V CB 0.674 32.509 31.823 0.019 0.000 1.121 65 V HN 0.435 nan 8.190 nan 0.000 0.468 66 E N 0.938 121.061 120.200 -0.128 0.000 2.467 66 E HA 0.458 4.799 4.350 -0.014 0.000 0.264 66 E C 0.371 176.897 176.600 -0.124 0.000 1.020 66 E CA 1.052 57.379 56.400 -0.121 0.000 0.945 66 E CB 0.510 30.172 29.700 -0.062 0.000 0.942 66 E HN 1.234 nan 8.360 nan 0.000 0.449 67 G N 1.331 110.052 108.800 -0.131 0.000 2.341 67 G HA2 0.177 4.128 3.960 -0.014 0.000 0.293 67 G HA3 0.177 4.128 3.960 -0.014 0.000 0.293 67 G C -1.377 173.353 174.900 -0.284 0.000 1.298 67 G CA -1.076 43.871 45.100 -0.255 0.000 0.868 67 G HN 0.391 nan 8.290 nan 0.000 0.540 68 I N 0.768 121.105 120.570 -0.388 0.000 2.336 68 I HA 0.484 4.645 4.170 -0.014 0.000 0.292 68 I C -0.823 175.041 176.117 -0.423 0.000 0.991 68 I CA -0.604 60.528 61.300 -0.280 0.000 1.227 68 I CB 1.247 39.164 38.000 -0.138 0.000 1.366 68 I HN 0.400 nan 8.210 nan 0.000 0.466 69 Y N 4.942 125.000 120.300 -0.404 0.000 2.468 69 Y HA 0.478 5.019 4.550 -0.015 0.000 0.342 69 Y C -0.031 175.674 175.900 -0.324 0.000 1.021 69 Y CA -0.845 57.022 58.100 -0.388 0.000 1.079 69 Y CB 1.884 39.917 38.460 -0.711 0.000 1.226 69 Y HN 0.380 nan 8.280 nan 0.000 0.460 70 K N 1.977 122.335 120.400 -0.068 0.000 2.376 70 K HA 0.693 5.004 4.320 -0.014 0.000 0.257 70 K C -2.055 174.578 176.600 0.054 0.000 0.939 70 K CA -0.591 55.574 56.287 -0.202 0.000 0.809 70 K CB 1.349 33.328 32.500 -0.868 0.000 1.121 70 K HN 0.541 nan 8.250 nan 0.000 0.425 71 V N 4.090 124.062 119.914 0.098 0.000 2.334 71 V HA 0.241 4.353 4.120 -0.014 0.000 0.281 71 V C -0.446 175.667 176.094 0.031 0.000 1.016 71 V CA -0.680 61.682 62.300 0.104 0.000 0.832 71 V CB 1.113 33.020 31.823 0.141 0.000 0.999 71 V HN 0.825 nan 8.190 nan 0.000 0.439 72 E N 5.234 125.461 120.200 0.045 0.000 2.113 72 E HA 0.537 4.879 4.350 -0.014 0.000 0.273 72 E C -1.070 175.527 176.600 -0.005 0.000 0.924 72 E CA -0.546 55.833 56.400 -0.034 0.000 0.764 72 E CB 1.134 30.808 29.700 -0.043 0.000 1.104 72 E HN 0.660 nan 8.360 nan 0.000 0.406 73 I N 4.139 124.679 120.570 -0.048 0.000 2.339 73 I HA 0.158 4.319 4.170 -0.014 0.000 0.290 73 I C -0.472 175.643 176.117 -0.003 0.000 0.994 73 I CA -0.797 60.471 61.300 -0.054 0.000 1.191 73 I CB 1.350 39.271 38.000 -0.131 0.000 1.343 73 I HN 0.425 nan 8.210 nan 0.000 0.458 74 D N 5.315 125.737 120.400 0.036 0.000 2.608 74 D HA 0.018 4.649 4.640 -0.014 0.000 0.224 74 D C 1.649 177.991 176.300 0.070 0.000 1.123 74 D CA 0.088 54.142 54.000 0.089 0.000 1.030 74 D CB 0.557 41.426 40.800 0.115 0.000 1.093 74 D HN 0.632 nan 8.370 nan 0.000 0.497 75 T N -1.739 112.859 114.554 0.074 0.000 2.867 75 T HA -0.181 4.160 4.350 -0.014 0.000 0.268 75 T C 1.747 176.594 174.700 0.245 0.000 1.057 75 T CA 0.662 62.823 62.100 0.102 0.000 1.136 75 T CB 0.226 69.186 68.868 0.155 0.000 0.874 75 T HN 0.192 nan 8.240 nan 0.000 0.466 76 K N 1.063 121.600 120.400 0.228 0.000 2.026 76 K HA -0.081 4.231 4.320 -0.014 0.000 0.208 76 K C 2.556 179.270 176.600 0.191 0.000 1.048 76 K CA 1.581 58.004 56.287 0.228 0.000 0.929 76 K CB -0.326 32.248 32.500 0.123 0.000 0.713 76 K HN 0.352 nan 8.250 nan 0.000 0.439 77 S N -0.017 115.764 115.700 0.134 0.000 2.402 77 S HA -0.154 4.308 4.470 -0.014 0.000 0.229 77 S C 1.540 176.185 174.600 0.075 0.000 1.021 77 S CA 1.062 59.320 58.200 0.096 0.000 0.974 77 S CB -0.439 62.809 63.200 0.080 0.000 0.800 77 S HN 0.413 nan 8.310 nan 0.000 0.484 78 Y N 1.102 121.357 120.300 -0.075 0.000 2.097 78 Y HA -0.221 4.320 4.550 -0.015 0.000 0.282 78 Y C 1.869 177.652 175.900 -0.195 0.000 1.152 78 Y CA 1.422 59.390 58.100 -0.219 0.000 1.136 78 Y CB -0.644 37.565 38.460 -0.418 0.000 0.975 78 Y HN 0.276 nan 8.280 nan 0.000 0.498 79 W N 0.736 122.054 121.300 0.030 0.000 2.358 79 W HA -0.141 4.513 4.660 -0.011 0.000 0.303 79 W C 2.440 178.919 176.519 -0.065 0.000 1.208 79 W CA 1.353 58.673 57.345 -0.042 0.000 1.274 79 W CB -0.249 29.266 29.460 0.092 0.000 1.138 79 W HN -0.083 nan 8.180 nan 0.000 0.515 80 K N 0.088 120.596 120.400 0.180 0.000 2.097 80 K HA -0.115 4.196 4.320 -0.014 0.000 0.206 80 K C 2.213 178.830 176.600 0.029 0.000 1.049 80 K CA 1.345 57.691 56.287 0.100 0.000 0.933 80 K CB -0.483 32.069 32.500 0.086 0.000 0.717 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 0.858 123.660 122.820 -0.031 0.000 2.067 81 A HA -0.059 4.252 4.320 -0.014 0.000 0.219 81 A C 1.787 179.319 177.584 -0.087 0.000 1.158 81 A CA 1.040 53.037 52.037 -0.067 0.000 0.661 81 A CB -0.303 18.639 19.000 -0.096 0.000 0.801 81 A HN 0.177 nan 8.150 nan 0.000 0.452 82 L N -1.306 119.851 121.223 -0.110 0.000 2.592 82 L HA 0.237 4.569 4.340 -0.014 0.000 0.227 82 L C 1.501 178.384 176.870 0.022 0.000 1.127 82 L CA 0.445 55.243 54.840 -0.070 0.000 0.884 82 L CB -0.083 41.908 42.059 -0.113 0.000 1.065 82 L HN 0.521 nan 8.230 nan 0.000 0.457 83 G N 1.265 110.087 108.800 0.037 0.000 2.160 83 G HA2 -0.279 3.672 3.960 -0.014 0.000 0.244 83 G HA3 -0.279 3.672 3.960 -0.014 0.000 0.244 83 G C -0.006 174.940 174.900 0.077 0.000 1.022 83 G CA -0.010 45.121 45.100 0.051 0.000 0.741 83 G HN 0.310 nan 8.290 nan 0.000 0.508 84 I N 0.555 121.201 120.570 0.126 0.000 2.474 84 I HA 0.467 4.628 4.170 -0.014 0.000 0.294 84 I C 0.555 176.751 176.117 0.130 0.000 1.005 84 I CA -0.782 60.598 61.300 0.132 0.000 1.113 84 I CB 2.076 40.200 38.000 0.206 0.000 1.289 84 I HN 0.106 nan 8.210 nan 0.000 0.436 85 S N 7.521 123.270 115.700 0.083 0.000 2.439 85 S HA 0.467 4.929 4.470 -0.014 0.000 0.282 85 S C -2.270 172.367 174.600 0.062 0.000 1.170 85 S CA -1.040 57.212 58.200 0.087 0.000 1.054 85 S CB 0.298 63.557 63.200 0.098 0.000 0.956 85 S HN 0.382 nan 8.310 nan 0.000 0.490 86 P HA 0.367 nan 4.420 nan 0.000 0.288 86 P C 0.144 177.275 177.300 -0.280 0.000 1.300 86 P CA -0.758 62.264 63.100 -0.131 0.000 0.910 86 P CB 1.023 32.753 31.700 0.049 0.000 1.256 87 F N 0.532 120.035 119.950 -0.746 0.000 2.188 87 F HA 0.112 4.638 4.527 -0.001 0.000 0.289 87 F C 0.879 176.374 175.800 -0.508 0.000 1.082 87 F CA 0.979 58.434 58.000 -0.909 0.000 1.282 87 F CB -0.642 37.504 39.000 -1.423 0.000 1.060 87 F HN 0.282 nan 8.300 nan 0.000 0.493 88 H N 0.527 119.497 119.070 -0.167 0.000 2.551 88 H HA 0.166 4.711 4.556 -0.018 0.000 0.358 88 H C 1.235 176.454 175.328 -0.183 0.000 1.151 88 H CA -0.088 55.859 56.048 -0.169 0.000 1.374 88 H CB 0.684 30.529 29.762 0.138 0.000 1.473 88 H HN 0.060 nan 8.280 nan 0.000 0.574 89 E N 1.215 121.305 120.200 -0.182 0.000 2.107 89 E HA -0.063 4.278 4.350 -0.014 0.000 0.191 89 E C -0.079 176.419 176.600 -0.170 0.000 0.982 89 E CA 1.169 57.414 56.400 -0.258 0.000 0.809 89 E CB 0.070 29.488 29.700 -0.470 0.000 0.756 89 E HN 0.779 nan 8.360 nan 0.000 0.459 90 H N -3.201 115.908 119.070 0.065 0.000 2.917 90 H HA 0.625 5.173 4.556 -0.014 0.000 0.299 90 H C -1.428 173.841 175.328 -0.098 0.000 1.418 90 H CA -0.725 55.321 56.048 -0.005 0.000 1.138 90 H CB 0.682 30.430 29.762 -0.022 0.000 1.830 90 H HN -0.022 nan 8.280 nan 0.000 0.514 91 A N 1.156 123.948 122.820 -0.047 0.000 2.291 91 A HA 0.636 4.947 4.320 -0.014 0.000 0.311 91 A C -0.995 176.505 177.584 -0.141 0.000 1.224 91 A CA -0.803 50.980 52.037 -0.424 0.000 0.821 91 A CB 0.438 18.804 19.000 -1.056 0.000 1.172 91 A HN 0.623 nan 8.150 nan 0.000 0.494 92 E N 1.938 122.140 120.200 0.003 0.000 2.176 92 E HA 0.560 4.901 4.350 -0.014 0.000 0.267 92 E C -1.098 175.530 176.600 0.046 0.000 0.893 92 E CA -1.144 55.247 56.400 -0.015 0.000 0.761 92 E CB 1.166 30.828 29.700 -0.062 0.000 1.133 92 E HN 0.129 nan 8.360 nan 0.000 0.409 93 V N 2.889 122.835 119.914 0.054 0.000 2.357 93 V HA 0.438 4.550 4.120 -0.014 0.000 0.284 93 V C -0.533 175.688 176.094 0.212 0.000 1.018 93 V CA -0.874 61.511 62.300 0.142 0.000 0.841 93 V CB 1.564 33.469 31.823 0.137 0.000 0.991 93 V HN 0.586 nan 8.190 nan 0.000 0.437 94 V N 6.771 126.821 119.914 0.226 0.000 2.487 94 V HA 0.729 4.841 4.120 -0.014 0.000 0.298 94 V C -0.560 175.730 176.094 0.326 0.000 1.028 94 V CA -0.540 61.877 62.300 0.196 0.000 0.860 94 V CB 1.363 33.256 31.823 0.117 0.000 0.991 94 V HN 0.827 nan 8.190 nan 0.000 0.427 95 F N 1.175 121.209 119.950 0.140 0.000 2.686 95 F HA 0.780 5.298 4.527 -0.015 0.000 0.311 95 F C -0.533 175.351 175.800 0.139 0.000 1.128 95 F CA -0.838 57.240 58.000 0.130 0.000 0.946 95 F CB 1.530 40.603 39.000 0.122 0.000 1.336 95 F HN 0.233 nan 8.300 nan 0.000 0.457 96 T N 2.121 116.809 114.554 0.224 0.000 2.799 96 T HA 0.697 5.038 4.350 -0.014 0.000 0.286 96 T C -0.124 174.710 174.700 0.224 0.000 0.973 96 T CA -0.230 61.927 62.100 0.096 0.000 1.035 96 T CB 1.184 70.104 68.868 0.087 0.000 0.932 96 T HN 0.906 nan 8.240 nan 0.000 0.469 97 A N 4.489 127.329 122.820 0.033 0.000 2.320 97 A HA 0.567 4.879 4.320 -0.014 0.000 0.287 97 A C 0.132 177.740 177.584 0.041 0.000 1.181 97 A CA -0.642 51.354 52.037 -0.068 0.000 0.831 97 A CB 0.147 18.771 19.000 -0.626 0.000 1.102 97 A HN 0.773 nan 8.150 nan 0.000 0.513 98 N N 2.116 120.936 118.700 0.199 0.000 2.399 98 N HA 0.167 4.899 4.740 -0.014 0.000 0.284 98 N C -0.763 174.834 175.510 0.145 0.000 1.025 98 N CA -0.493 52.638 53.050 0.134 0.000 0.885 98 N CB 2.049 40.615 38.487 0.133 0.000 1.339 98 N HN 0.562 nan 8.380 nan 0.000 0.487 99 D N 0.152 120.602 120.400 0.084 0.000 2.264 99 D HA -0.095 4.536 4.640 -0.014 0.000 0.208 99 D C 1.434 177.774 176.300 0.067 0.000 0.966 99 D CA 1.190 55.238 54.000 0.080 0.000 0.864 99 D CB 0.198 41.028 40.800 0.050 0.000 0.933 99 D HN 0.514 nan 8.370 nan 0.000 0.499 100 S N -0.882 114.853 115.700 0.058 0.000 2.593 100 S HA 0.242 4.703 4.470 -0.014 0.000 0.217 100 S C 1.093 175.713 174.600 0.034 0.000 0.966 100 S CA -0.241 57.983 58.200 0.040 0.000 0.914 100 S CB 0.367 63.587 63.200 0.033 0.000 0.776 100 S HN 0.128 nan 8.310 nan 0.000 0.523 101 G N 1.649 110.476 108.800 0.045 0.000 2.521 101 G HA2 0.626 4.577 3.960 -0.014 0.000 0.323 101 G HA3 0.626 4.577 3.960 -0.014 0.000 0.323 101 G C -2.983 171.900 174.900 -0.027 0.000 1.211 101 G CA -2.085 43.022 45.100 0.011 0.000 0.979 101 G HN 0.147 nan 8.290 nan 0.000 0.490 102 P HA 0.141 nan 4.420 nan 0.000 0.272 102 P C 0.553 177.757 177.300 -0.161 0.000 1.248 102 P CA -0.310 62.722 63.100 -0.113 0.000 0.799 102 P CB 0.710 32.326 31.700 -0.140 0.000 0.997 103 R N 0.219 120.665 120.500 -0.091 0.000 2.156 103 R HA 0.139 4.470 4.340 -0.014 0.000 0.207 103 R C 0.506 176.837 176.300 0.053 0.000 1.040 103 R CA 0.784 56.896 56.100 0.021 0.000 1.013 103 R CB -0.139 30.190 30.300 0.049 0.000 0.931 103 R HN 0.495 nan 8.270 nan 0.000 0.465 104 R N 0.611 121.066 120.500 -0.074 0.000 2.445 104 R HA 0.375 4.706 4.340 -0.014 0.000 0.308 104 R C -1.208 175.006 176.300 -0.145 0.000 0.961 104 R CA -0.556 55.541 56.100 -0.004 0.000 0.862 104 R CB 1.372 31.667 30.300 -0.008 0.000 1.144 104 R HN -0.075 nan 8.270 nan 0.000 0.447 105 Y N 0.587 120.878 120.300 -0.014 0.000 2.335 105 Y HA 0.311 4.852 4.550 -0.015 0.000 0.338 105 Y C 0.176 175.999 175.900 -0.128 0.000 0.977 105 Y CA -0.606 57.452 58.100 -0.070 0.000 1.114 105 Y CB 2.348 40.785 38.460 -0.038 0.000 1.182 105 Y HN 0.420 nan 8.280 nan 0.000 0.463 106 T N 5.254 119.797 114.554 -0.019 0.000 2.786 106 T HA 0.491 4.833 4.350 -0.014 0.000 0.283 106 T C -0.503 174.140 174.700 -0.094 0.000 0.992 106 T CA -0.546 61.514 62.100 -0.066 0.000 0.954 106 T CB 0.563 69.390 68.868 -0.068 0.000 0.934 106 T HN 0.254 nan 8.240 nan 0.000 0.440 107 I N 3.359 123.862 120.570 -0.112 0.000 2.312 107 I HA 0.580 4.742 4.170 -0.014 0.000 0.290 107 I C 0.427 176.491 176.117 -0.087 0.000 1.008 107 I CA -0.878 60.352 61.300 -0.116 0.000 1.226 107 I CB 0.540 38.471 38.000 -0.115 0.000 1.371 107 I HN 0.672 nan 8.210 nan 0.000 0.468 108 A N 5.554 128.335 122.820 -0.065 0.000 2.340 108 A HA 0.959 5.271 4.320 -0.014 0.000 0.331 108 A C -0.489 177.079 177.584 -0.027 0.000 1.140 108 A CA -0.503 51.502 52.037 -0.052 0.000 0.801 108 A CB 1.632 20.608 19.000 -0.040 0.000 1.234 108 A HN 0.810 nan 8.150 nan 0.000 0.469 109 A N 0.904 123.705 122.820 -0.032 0.000 2.486 109 A HA 0.675 4.986 4.320 -0.014 0.000 0.300 109 A C -1.562 176.027 177.584 0.007 0.000 1.048 109 A CA -0.395 51.642 52.037 -0.000 0.000 0.696 109 A CB 1.347 20.317 19.000 -0.050 0.000 1.278 109 A HN 1.675 nan 8.150 nan 0.000 0.405 110 L N 2.956 124.221 121.223 0.071 0.000 2.343 110 L HA 0.678 5.010 4.340 -0.014 0.000 0.278 110 L C -1.372 175.603 176.870 0.174 0.000 0.996 110 L CA -0.239 54.656 54.840 0.091 0.000 0.831 110 L CB 0.912 43.023 42.059 0.085 0.000 1.232 110 L HN 0.615 nan 8.230 nan 0.000 0.413 111 L N 4.269 125.612 121.223 0.200 0.000 2.317 111 L HA 0.702 5.033 4.340 -0.014 0.000 0.281 111 L C 0.017 177.231 176.870 0.574 0.000 1.024 111 L CA -0.352 54.719 54.840 0.385 0.000 0.810 111 L CB 1.690 43.928 42.059 0.300 0.000 1.240 111 L HN 0.629 nan 8.230 nan 0.000 0.427 112 S N 1.962 117.976 115.700 0.523 0.000 2.667 112 S HA 0.467 4.929 4.470 -0.014 0.000 0.292 112 S C -2.087 172.486 174.600 -0.044 0.000 1.126 112 S CA -1.018 57.345 58.200 0.271 0.000 0.881 112 S CB 2.335 65.625 63.200 0.149 0.000 1.132 112 S HN 0.353 nan 8.310 nan 0.000 0.492 113 P HA -0.015 nan 4.420 nan 0.000 0.217 113 P C 0.076 177.326 177.300 -0.083 0.000 1.150 113 P CA 1.274 63.946 63.100 -0.713 0.000 0.832 113 P CB 0.066 31.445 31.700 -0.536 0.000 0.787 114 Y N -1.192 119.060 120.300 -0.079 0.000 2.636 114 Y HA 0.326 4.865 4.550 -0.018 0.000 0.260 114 Y C 0.693 176.664 175.900 0.119 0.000 1.177 114 Y CA -0.306 57.787 58.100 -0.013 0.000 1.209 114 Y CB 0.139 38.496 38.460 -0.171 0.000 1.166 114 Y HN -0.093 nan 8.280 nan 0.000 0.531 115 S N -0.554 115.353 115.700 0.345 0.000 2.552 115 S HA 0.704 5.165 4.470 -0.014 0.000 0.272 115 S C -1.435 173.334 174.600 0.283 0.000 1.150 115 S CA -0.730 57.622 58.200 0.253 0.000 0.849 115 S CB 1.453 64.718 63.200 0.109 0.000 1.113 115 S HN 0.197 nan 8.310 nan 0.000 0.458 116 Y N -1.158 119.190 120.300 0.081 0.000 2.597 116 Y HA 0.883 5.430 4.550 -0.005 0.000 0.340 116 Y C -0.883 175.035 175.900 0.030 0.000 1.097 116 Y CA -1.002 57.130 58.100 0.055 0.000 1.037 116 Y CB 1.128 39.597 38.460 0.014 0.000 1.305 116 Y HN 0.706 nan 8.280 nan 0.000 0.463 117 S N 0.766 116.589 115.700 0.206 0.000 2.566 117 S HA 0.779 5.241 4.470 -0.014 0.000 0.298 117 S C -1.078 173.630 174.600 0.181 0.000 1.083 117 S CA -0.774 57.500 58.200 0.123 0.000 0.978 117 S CB 1.971 65.209 63.200 0.064 0.000 1.073 117 S HN 0.837 nan 8.310 nan 0.000 0.491 118 T N 0.853 115.488 114.554 0.135 0.000 2.916 118 T HA 0.706 5.048 4.350 -0.014 0.000 0.305 118 T C -1.071 173.660 174.700 0.052 0.000 1.119 118 T CA -0.256 61.905 62.100 0.102 0.000 1.008 118 T CB 1.863 70.815 68.868 0.139 0.000 1.129 118 T HN 0.579 nan 8.240 nan 0.000 0.480 119 T N 1.436 116.001 114.554 0.019 0.000 2.841 119 T HA 0.813 5.155 4.350 -0.014 0.000 0.296 119 T C -1.615 173.064 174.700 -0.035 0.000 1.166 119 T CA -0.251 61.848 62.100 -0.002 0.000 1.007 119 T CB 1.420 70.286 68.868 -0.002 0.000 1.253 119 T HN 0.961 nan 8.240 nan 0.000 0.511 120 A N 1.634 124.426 122.820 -0.047 0.000 2.355 120 A HA 0.767 5.078 4.320 -0.014 0.000 0.317 120 A C -1.214 176.329 177.584 -0.068 0.000 1.094 120 A CA -0.528 51.460 52.037 -0.081 0.000 0.764 120 A CB 1.426 20.363 19.000 -0.104 0.000 1.230 120 A HN 0.691 nan 8.150 nan 0.000 0.448 121 V N 2.905 122.772 119.914 -0.078 0.000 2.350 121 V HA 0.439 4.550 4.120 -0.014 0.000 0.285 121 V C -0.566 175.458 176.094 -0.117 0.000 1.014 121 V CA -0.492 61.761 62.300 -0.078 0.000 0.831 121 V CB 1.233 33.020 31.823 -0.059 0.000 1.000 121 V HN 0.620 nan 8.190 nan 0.000 0.433 122 V N 4.780 124.605 119.914 -0.149 0.000 2.350 122 V HA 0.706 4.817 4.120 -0.014 0.000 0.285 122 V C 0.292 176.272 176.094 -0.189 0.000 1.014 122 V CA -0.209 61.933 62.300 -0.262 0.000 0.831 122 V CB 1.701 33.321 31.823 -0.338 0.000 1.000 122 V HN 1.020 nan 8.190 nan 0.000 0.433 123 T N 1.291 115.739 114.554 -0.176 0.000 2.887 123 T HA 0.642 4.984 4.350 -0.014 0.000 0.292 123 T C -0.590 174.055 174.700 -0.092 0.000 1.087 123 T CA -0.869 61.168 62.100 -0.106 0.000 1.009 123 T CB 2.550 71.377 68.868 -0.069 0.000 1.203 123 T HN 0.363 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.666 118.700 -0.057 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 124 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667