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 3imr_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 0.000 177.259 177.300 -0.068 0.000 1.155 11 P CA 0.000 63.124 63.100 0.039 0.000 0.800 11 P CB 0.000 31.785 31.700 0.141 0.000 0.726 12 L N 3.185 124.268 121.223 -0.234 0.000 2.441 12 L HA 0.680 5.009 4.340 -0.018 0.000 0.270 12 L C -0.867 175.906 176.870 -0.162 0.000 0.973 12 L CA -0.546 54.123 54.840 -0.286 0.000 0.842 12 L CB 1.667 43.348 42.059 -0.630 0.000 1.239 12 L HN 0.049 nan 8.230 nan 0.000 0.406 13 M N 4.515 124.049 119.600 -0.110 0.000 2.591 13 M HA 0.779 5.249 4.480 -0.018 0.000 0.306 13 M C -1.423 174.782 176.300 -0.158 0.000 1.190 13 M CA -0.918 54.289 55.300 -0.155 0.000 0.889 13 M CB 1.831 34.349 32.600 -0.136 0.000 1.728 13 M HN 0.201 nan 8.290 nan 0.000 0.458 14 V N 1.561 121.351 119.914 -0.208 0.000 2.656 14 V HA 0.636 4.745 4.120 -0.018 0.000 0.307 14 V C -0.632 175.350 176.094 -0.187 0.000 1.051 14 V CA -0.647 61.556 62.300 -0.162 0.000 0.893 14 V CB 2.249 33.990 31.823 -0.136 0.000 0.999 14 V HN 0.939 nan 8.190 nan 0.000 0.426 15 K N 2.882 123.198 120.400 -0.140 0.000 2.443 15 K HA 0.826 5.135 4.320 -0.018 0.000 0.252 15 K C -1.964 174.569 176.600 -0.113 0.000 0.933 15 K CA -0.467 55.744 56.287 -0.128 0.000 0.792 15 K CB 2.293 34.735 32.500 -0.095 0.000 1.185 15 K HN 0.483 nan 8.250 nan 0.000 0.425 16 V N 5.278 125.114 119.914 -0.131 0.000 2.638 16 V HA 0.520 4.630 4.120 -0.018 0.000 0.306 16 V C -0.666 175.340 176.094 -0.147 0.000 1.052 16 V CA -0.885 61.322 62.300 -0.154 0.000 0.885 16 V CB 1.595 33.279 31.823 -0.232 0.000 0.999 16 V HN 0.693 nan 8.190 nan 0.000 0.424 17 L N 2.899 124.056 121.223 -0.110 0.000 2.354 17 L HA 0.684 5.014 4.340 -0.018 0.000 0.264 17 L C -1.065 175.780 176.870 -0.042 0.000 1.008 17 L CA -0.601 54.201 54.840 -0.063 0.000 0.819 17 L CB 2.433 44.485 42.059 -0.012 0.000 1.339 17 L HN 0.592 nan 8.230 nan 0.000 0.420 18 D N 0.918 121.325 120.400 0.012 0.000 2.381 18 D HA 0.405 5.034 4.640 -0.018 0.000 0.235 18 D C 0.280 176.694 176.300 0.190 0.000 1.068 18 D CA -0.392 53.683 54.000 0.124 0.000 0.832 18 D CB 2.304 43.187 40.800 0.138 0.000 1.101 18 D HN 0.599 nan 8.370 nan 0.000 0.515 19 A N 3.240 126.213 122.820 0.254 0.000 2.169 19 A HA 0.064 4.373 4.320 -0.018 0.000 0.212 19 A C 1.798 179.501 177.584 0.198 0.000 1.153 19 A CA 0.443 52.597 52.037 0.196 0.000 0.756 19 A CB 0.152 19.258 19.000 0.178 0.000 0.813 19 A HN 0.471 nan 8.150 nan 0.000 0.471 20 V N -0.362 119.725 119.914 0.288 0.000 2.426 20 V HA -0.075 4.034 4.120 -0.018 0.000 0.242 20 V C 2.349 178.552 176.094 0.183 0.000 1.036 20 V CA 1.589 64.028 62.300 0.232 0.000 1.044 20 V CB -0.508 31.505 31.823 0.318 0.000 0.688 20 V HN 0.513 nan 8.190 nan 0.000 0.462 21 R N 0.120 120.741 120.500 0.202 0.000 2.290 21 R HA 0.266 4.595 4.340 -0.018 0.000 0.197 21 R C 1.367 177.730 176.300 0.104 0.000 0.913 21 R CA 0.666 56.850 56.100 0.140 0.000 1.040 21 R CB 0.251 30.637 30.300 0.144 0.000 0.992 21 R HN 0.529 nan 8.270 nan 0.000 0.500 22 G N 2.303 111.168 108.800 0.108 0.000 2.298 22 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.287 22 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.287 22 G C -0.158 174.779 174.900 0.062 0.000 1.075 22 G CA 0.541 45.687 45.100 0.076 0.000 0.960 22 G HN 0.452 nan 8.290 nan 0.000 0.502 23 S N -1.448 114.291 115.700 0.065 0.000 2.607 23 S HA 0.890 5.349 4.470 -0.018 0.000 0.273 23 S C -2.978 171.637 174.600 0.026 0.000 1.148 23 S CA -1.354 56.874 58.200 0.046 0.000 0.833 23 S CB 3.046 66.280 63.200 0.057 0.000 1.130 23 S HN 0.185 nan 8.310 nan 0.000 0.470 24 P HA 0.300 nan 4.420 nan 0.000 0.268 24 P C -0.836 176.436 177.300 -0.047 0.000 1.208 24 P CA -0.048 63.035 63.100 -0.028 0.000 0.777 24 P CB 0.116 31.802 31.700 -0.023 0.000 0.875 25 A N 3.914 126.641 122.820 -0.154 0.000 2.391 25 A HA 0.439 4.748 4.320 -0.018 0.000 0.316 25 A C 0.269 177.731 177.584 -0.204 0.000 1.381 25 A CA -0.600 51.241 52.037 -0.327 0.000 0.998 25 A CB -0.790 17.730 19.000 -0.799 0.000 1.147 25 A HN 0.433 nan 8.150 nan 0.000 0.545 26 I N 2.101 122.667 120.570 -0.006 0.000 2.440 26 I HA 0.197 4.356 4.170 -0.018 0.000 0.294 26 I C 0.226 176.369 176.117 0.043 0.000 0.995 26 I CA -0.488 60.818 61.300 0.009 0.000 1.306 26 I CB 0.755 38.774 38.000 0.031 0.000 1.407 26 I HN 0.720 nan 8.210 nan 0.000 0.501 27 N N 2.315 121.012 118.700 -0.005 0.000 2.747 27 N HA -0.133 4.596 4.740 -0.018 0.000 0.249 27 N C -0.742 174.771 175.510 0.005 0.000 1.107 27 N CA 0.358 53.409 53.050 0.001 0.000 0.707 27 N CB -1.217 37.282 38.487 0.020 0.000 1.054 27 N HN 0.274 nan 8.380 nan 0.000 0.555 28 V N 0.612 120.495 119.914 -0.052 0.000 2.461 28 V HA 0.518 4.627 4.120 -0.018 0.000 0.275 28 V C 1.127 177.176 176.094 -0.075 0.000 1.047 28 V CA -0.635 61.617 62.300 -0.081 0.000 0.955 28 V CB 1.388 33.071 31.823 -0.234 0.000 0.988 28 V HN 0.378 nan 8.190 nan 0.000 0.471 29 A N 5.530 128.330 122.820 -0.033 0.000 2.440 29 A HA 0.601 4.910 4.320 -0.018 0.000 0.251 29 A C -0.340 177.214 177.584 -0.050 0.000 1.089 29 A CA -0.171 51.840 52.037 -0.043 0.000 0.779 29 A CB 0.381 19.411 19.000 0.051 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 4.714 124.532 119.914 -0.159 0.000 2.577 30 V HA 0.374 4.483 4.120 -0.018 0.000 0.303 30 V C -0.544 175.360 176.094 -0.316 0.000 1.042 30 V CA -0.582 61.635 62.300 -0.138 0.000 0.872 30 V CB 1.538 33.278 31.823 -0.137 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.852 121.859 119.070 -0.105 0.000 2.495 31 H HA 0.677 5.222 4.556 -0.018 0.000 0.348 31 H C -1.094 174.047 175.328 -0.312 0.000 1.113 31 H CA -0.497 55.404 56.048 -0.244 0.000 1.195 31 H CB 2.638 32.260 29.762 -0.234 0.000 1.521 31 H HN 0.411 nan 8.280 nan 0.000 0.509 32 V N 4.337 124.059 119.914 -0.321 0.000 2.555 32 V HA 0.377 4.486 4.120 -0.018 0.000 0.302 32 V C -0.647 175.233 176.094 -0.357 0.000 1.038 32 V CA -0.644 61.571 62.300 -0.141 0.000 0.887 32 V CB 1.335 33.233 31.823 0.125 0.000 0.991 32 V HN 0.494 nan 8.190 nan 0.000 0.434 33 F N 2.447 122.511 119.950 0.190 0.000 2.576 33 F HA 0.704 5.220 4.527 -0.018 0.000 0.313 33 F C 0.085 176.008 175.800 0.205 0.000 1.078 33 F CA -0.745 57.392 58.000 0.228 0.000 0.921 33 F CB 2.032 41.119 39.000 0.145 0.000 1.232 33 F HN 0.301 nan 8.300 nan 0.000 0.459 34 R N 1.899 122.584 120.500 0.309 0.000 2.562 34 R HA 0.401 4.730 4.340 -0.018 0.000 0.298 34 R C -0.852 175.429 176.300 -0.032 0.000 0.961 34 R CA -0.906 55.103 56.100 -0.152 0.000 0.881 34 R CB 1.538 31.560 30.300 -0.463 0.000 1.159 34 R HN 0.699 nan 8.270 nan 0.000 0.450 35 K N 2.326 122.538 120.400 -0.312 0.000 2.379 35 K HA 0.241 4.551 4.320 -0.018 0.000 0.284 35 K C -0.637 175.739 176.600 -0.374 0.000 1.044 35 K CA -0.060 55.864 56.287 -0.607 0.000 0.974 35 K CB 1.080 33.085 32.500 -0.826 0.000 0.962 35 K HN 0.655 nan 8.250 nan 0.000 0.474 36 A N 3.052 125.684 122.820 -0.313 0.000 2.248 36 A HA 0.535 4.845 4.320 -0.018 0.000 0.316 36 A C 1.037 178.505 177.584 -0.192 0.000 1.101 36 A CA 0.210 52.133 52.037 -0.190 0.000 0.875 36 A CB 0.701 19.630 19.000 -0.118 0.000 1.207 36 A HN 0.884 nan 8.150 nan 0.000 0.504 37 A N 0.145 122.887 122.820 -0.130 0.000 1.892 37 A HA -0.179 4.131 4.320 -0.018 0.000 0.218 37 A C 1.339 178.852 177.584 -0.118 0.000 1.188 37 A CA 2.318 54.288 52.037 -0.111 0.000 0.631 37 A CB -0.882 18.073 19.000 -0.076 0.000 0.822 37 A HN 0.920 nan 8.150 nan 0.000 0.447 38 D N -2.034 118.298 120.400 -0.113 0.000 2.338 38 D HA 0.066 4.695 4.640 -0.018 0.000 0.239 38 D C -0.007 176.203 176.300 -0.150 0.000 1.095 38 D CA 0.666 54.601 54.000 -0.108 0.000 0.888 38 D CB -0.330 40.422 40.800 -0.080 0.000 0.899 38 D HN 0.326 nan 8.370 nan 0.000 0.525 39 D N -0.744 119.528 120.400 -0.214 0.000 3.079 39 D HA -0.161 4.468 4.640 -0.018 0.000 0.214 39 D C -0.242 175.825 176.300 -0.389 0.000 1.145 39 D CA 1.474 55.291 54.000 -0.304 0.000 0.958 39 D CB -1.532 39.135 40.800 -0.221 0.000 1.117 39 D HN 0.596 nan 8.370 nan 0.000 0.416 40 T N -3.592 110.772 114.554 -0.316 0.000 2.912 40 T HA 0.555 4.894 4.350 -0.018 0.000 0.280 40 T C 0.224 174.693 174.700 -0.386 0.000 0.989 40 T CA -0.706 61.217 62.100 -0.295 0.000 0.995 40 T CB 1.056 69.860 68.868 -0.106 0.000 1.077 40 T HN 0.177 nan 8.240 nan 0.000 0.531 41 W N 1.529 122.779 121.300 -0.083 0.000 2.308 41 W HA 0.385 5.035 4.660 -0.018 0.000 0.311 41 W C 0.497 177.056 176.519 0.067 0.000 1.088 41 W CA -0.745 56.562 57.345 -0.063 0.000 1.309 41 W CB 0.674 29.979 29.460 -0.259 0.000 1.229 41 W HN 0.828 nan 8.180 nan 0.000 0.427 42 E N 4.888 125.312 120.200 0.373 0.000 2.197 42 E HA 0.419 4.759 4.350 -0.018 0.000 0.281 42 E C -2.411 174.487 176.600 0.495 0.000 0.995 42 E CA -2.425 54.181 56.400 0.343 0.000 0.808 42 E CB 1.326 31.139 29.700 0.188 0.000 1.093 42 E HN 0.042 nan 8.360 nan 0.000 0.394 43 P HA -0.072 nan 4.420 nan 0.000 0.264 43 P C -1.170 176.245 177.300 0.192 0.000 1.183 43 P CA 0.301 63.514 63.100 0.188 0.000 0.763 43 P CB 0.217 31.996 31.700 0.132 0.000 0.807 44 F N 3.063 122.971 119.950 -0.068 0.000 2.496 44 F HA 0.587 5.103 4.527 -0.017 0.000 0.274 44 F C -0.008 175.772 175.800 -0.034 0.000 0.924 44 F CA 0.559 58.569 58.000 0.017 0.000 1.147 44 F CB 0.395 39.474 39.000 0.131 0.000 0.969 44 F HN 0.382 nan 8.300 nan 0.000 0.749 45 A N -0.213 122.564 122.820 -0.071 0.000 2.601 45 A HA 0.694 5.003 4.320 -0.018 0.000 0.291 45 A C -1.100 176.371 177.584 -0.188 0.000 1.075 45 A CA 0.103 52.031 52.037 -0.182 0.000 0.671 45 A CB 0.708 19.604 19.000 -0.175 0.000 1.277 45 A HN 0.616 nan 8.150 nan 0.000 0.417 46 S N -0.878 114.690 115.700 -0.220 0.000 2.611 46 S HA 0.963 5.422 4.470 -0.018 0.000 0.268 46 S C -0.253 174.188 174.600 -0.264 0.000 1.156 46 S CA 0.049 58.053 58.200 -0.328 0.000 0.817 46 S CB 1.013 63.894 63.200 -0.533 0.000 1.122 46 S HN 2.710 nan 8.310 nan 0.000 0.466 47 G N 0.269 108.892 108.800 -0.295 0.000 2.430 47 G HA2 0.563 4.512 3.960 -0.018 0.000 0.300 47 G HA3 0.563 4.512 3.960 -0.018 0.000 0.300 47 G C -2.396 172.394 174.900 -0.183 0.000 1.330 47 G CA -0.885 44.097 45.100 -0.195 0.000 0.813 47 G HN 0.633 nan 8.290 nan 0.000 0.487 48 K N 1.022 121.347 120.400 -0.125 0.000 2.324 48 K HA 0.557 4.866 4.320 -0.018 0.000 0.253 48 K C 0.162 176.706 176.600 -0.093 0.000 0.932 48 K CA -0.551 55.676 56.287 -0.100 0.000 0.799 48 K CB 1.874 34.334 32.500 -0.066 0.000 1.154 48 K HN 0.919 nan 8.250 nan 0.000 0.425 49 T N -0.825 113.667 114.554 -0.102 0.000 2.932 49 T HA 0.047 4.386 4.350 -0.018 0.000 0.312 49 T C 0.940 175.601 174.700 -0.066 0.000 1.071 49 T CA -0.425 61.614 62.100 -0.102 0.000 1.128 49 T CB 0.442 69.233 68.868 -0.129 0.000 0.984 49 T HN 0.564 nan 8.240 nan 0.000 0.549 50 S N 1.792 117.461 115.700 -0.051 0.000 2.640 50 S HA 0.183 4.642 4.470 -0.018 0.000 0.262 50 S C 1.166 175.755 174.600 -0.019 0.000 1.232 50 S CA -0.802 57.385 58.200 -0.022 0.000 0.988 50 S CB 0.357 63.560 63.200 0.005 0.000 1.034 50 S HN 0.750 nan 8.310 nan 0.000 0.569 51 E N 0.648 120.844 120.200 -0.006 0.000 2.333 51 E HA -0.095 4.245 4.350 -0.018 0.000 0.198 51 E C 1.826 178.424 176.600 -0.003 0.000 1.007 51 E CA 1.335 57.734 56.400 -0.002 0.000 0.845 51 E CB -0.352 29.349 29.700 0.002 0.000 0.766 51 E HN 0.772 nan 8.360 nan 0.000 0.507 52 S N -1.265 114.434 115.700 -0.002 0.000 2.556 52 S HA 0.258 4.717 4.470 -0.018 0.000 0.216 52 S C 1.439 176.026 174.600 -0.023 0.000 0.970 52 S CA 0.434 58.633 58.200 -0.001 0.000 0.912 52 S CB 0.533 63.744 63.200 0.020 0.000 0.790 52 S HN 0.241 nan 8.310 nan 0.000 0.504 53 G N 0.635 109.408 108.800 -0.045 0.000 2.143 53 G HA2 -0.234 3.716 3.960 -0.018 0.000 0.248 53 G HA3 -0.234 3.716 3.960 -0.018 0.000 0.248 53 G C -0.325 174.511 174.900 -0.108 0.000 0.991 53 G CA 0.237 45.286 45.100 -0.085 0.000 0.689 53 G HN 0.627 nan 8.290 nan 0.000 0.522 54 E N -0.973 119.167 120.200 -0.099 0.000 2.207 54 E HA 0.703 5.042 4.350 -0.018 0.000 0.270 54 E C -0.822 175.642 176.600 -0.227 0.000 0.927 54 E CA -1.085 55.200 56.400 -0.192 0.000 0.799 54 E CB 2.221 31.810 29.700 -0.185 0.000 1.172 54 E HN 0.163 nan 8.360 nan 0.000 0.404 55 L N 3.163 124.180 121.223 -0.344 0.000 2.372 55 L HA 0.323 4.653 4.340 -0.018 0.000 0.273 55 L C -1.324 175.311 176.870 -0.393 0.000 0.989 55 L CA -0.343 54.333 54.840 -0.274 0.000 0.841 55 L CB 0.670 42.614 42.059 -0.193 0.000 1.225 55 L HN 0.572 nan 8.230 nan 0.000 0.414 56 H N 3.118 122.145 119.070 -0.072 0.000 2.676 56 H HA 0.575 5.120 4.556 -0.017 0.000 0.352 56 H C 0.653 175.934 175.328 -0.077 0.000 1.193 56 H CA -0.113 55.893 56.048 -0.070 0.000 1.243 56 H CB 1.907 31.636 29.762 -0.056 0.000 1.751 56 H HN 0.758 nan 8.280 nan 0.000 0.567 57 G N 0.947 109.784 108.800 0.061 0.000 2.198 57 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.260 57 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.260 57 G C 0.964 175.829 174.900 -0.058 0.000 1.025 57 G CA 0.604 45.700 45.100 -0.006 0.000 0.769 57 G HN 0.523 nan 8.290 nan 0.000 0.507 58 L N -1.201 119.973 121.223 -0.082 0.000 2.072 58 L HA 0.220 4.549 4.340 -0.018 0.000 0.205 58 L C 1.766 178.551 176.870 -0.141 0.000 1.079 58 L CA 1.971 56.742 54.840 -0.115 0.000 0.752 58 L CB 0.007 41.999 42.059 -0.111 0.000 0.906 58 L HN 0.490 nan 8.230 nan 0.000 0.436 59 T N -2.316 112.166 114.554 -0.120 0.000 2.681 59 T HA 0.445 4.785 4.350 -0.018 0.000 0.296 59 T C -0.876 173.796 174.700 -0.046 0.000 1.157 59 T CA -0.219 61.819 62.100 -0.104 0.000 1.025 59 T CB 1.653 70.521 68.868 -0.000 0.000 1.441 59 T HN 0.156 nan 8.240 nan 0.000 0.504 60 T N -0.761 113.805 114.554 0.020 0.000 2.930 60 T HA 0.551 4.891 4.350 -0.018 0.000 0.290 60 T C 0.904 175.682 174.700 0.130 0.000 1.052 60 T CA -0.733 61.396 62.100 0.049 0.000 1.017 60 T CB 1.691 70.580 68.868 0.036 0.000 1.137 60 T HN 0.629 nan 8.240 nan 0.000 0.511 61 E N 0.409 120.683 120.200 0.124 0.000 2.085 61 E HA -0.183 4.156 4.350 -0.018 0.000 0.194 61 E C 1.887 178.593 176.600 0.176 0.000 0.994 61 E CA 1.432 57.935 56.400 0.173 0.000 0.801 61 E CB -0.002 29.772 29.700 0.124 0.000 0.743 61 E HN 0.724 nan 8.360 nan 0.000 0.453 62 E N 0.472 120.748 120.200 0.127 0.000 2.118 62 E HA -0.224 4.115 4.350 -0.018 0.000 0.195 62 E C 2.015 178.706 176.600 0.153 0.000 0.992 62 E CA 0.897 57.365 56.400 0.113 0.000 0.804 62 E CB -0.045 29.701 29.700 0.077 0.000 0.741 62 E HN 0.292 nan 8.360 nan 0.000 0.458 63 E N -0.272 120.045 120.200 0.195 0.000 2.299 63 E HA -0.082 4.257 4.350 -0.018 0.000 0.193 63 E C 0.050 176.934 176.600 0.474 0.000 0.998 63 E CA -0.094 56.468 56.400 0.271 0.000 0.851 63 E CB 0.209 30.019 29.700 0.184 0.000 0.795 63 E HN 0.002 nan 8.360 nan 0.000 0.492 64 F N 2.921 123.018 119.950 0.246 0.000 2.541 64 F HA 0.160 4.676 4.527 -0.019 0.000 0.351 64 F C -0.045 175.830 175.800 0.126 0.000 1.209 64 F CA -1.096 57.024 58.000 0.199 0.000 1.277 64 F CB -0.164 38.887 39.000 0.085 0.000 1.632 64 F HN -0.260 nan 8.300 nan 0.000 0.619 65 V N 0.829 120.775 119.914 0.053 0.000 3.170 65 V HA 0.430 4.540 4.120 -0.018 0.000 0.309 65 V C 0.420 176.426 176.094 -0.146 0.000 1.071 65 V CA -1.103 61.176 62.300 -0.034 0.000 1.063 65 V CB 0.751 32.594 31.823 0.034 0.000 1.123 65 V HN 0.462 nan 8.190 nan 0.000 0.464 66 E N 0.791 120.925 120.200 -0.109 0.000 2.437 66 E HA 0.472 4.811 4.350 -0.018 0.000 0.263 66 E C 0.336 176.876 176.600 -0.100 0.000 1.030 66 E CA 0.987 57.325 56.400 -0.103 0.000 0.934 66 E CB 0.572 30.240 29.700 -0.054 0.000 0.943 66 E HN 1.237 nan 8.360 nan 0.000 0.444 67 G N 1.216 109.951 108.800 -0.109 0.000 2.337 67 G HA2 0.193 4.143 3.960 -0.018 0.000 0.298 67 G HA3 0.193 4.143 3.960 -0.018 0.000 0.298 67 G C -1.367 173.362 174.900 -0.285 0.000 1.335 67 G CA -1.077 43.871 45.100 -0.255 0.000 0.875 67 G HN 0.384 nan 8.290 nan 0.000 0.579 68 I N 0.618 120.945 120.570 -0.405 0.000 2.336 68 I HA 0.508 4.667 4.170 -0.018 0.000 0.292 68 I C -0.844 175.020 176.117 -0.422 0.000 0.991 68 I CA -0.627 60.501 61.300 -0.287 0.000 1.227 68 I CB 1.331 39.242 38.000 -0.148 0.000 1.366 68 I HN 0.412 nan 8.210 nan 0.000 0.466 69 Y N 4.498 124.576 120.300 -0.371 0.000 2.499 69 Y HA 0.487 5.026 4.550 -0.019 0.000 0.347 69 Y C -0.147 175.562 175.900 -0.319 0.000 0.987 69 Y CA -0.905 56.974 58.100 -0.367 0.000 1.044 69 Y CB 2.091 40.115 38.460 -0.726 0.000 1.245 69 Y HN 0.394 nan 8.280 nan 0.000 0.461 70 K N 1.718 122.097 120.400 -0.036 0.000 2.376 70 K HA 0.734 5.043 4.320 -0.018 0.000 0.257 70 K C -2.071 174.574 176.600 0.074 0.000 0.939 70 K CA -0.574 55.594 56.287 -0.197 0.000 0.809 70 K CB 1.290 33.224 32.500 -0.942 0.000 1.121 70 K HN 0.509 nan 8.250 nan 0.000 0.425 71 V N 4.269 124.258 119.914 0.125 0.000 2.357 71 V HA 0.275 4.385 4.120 -0.018 0.000 0.284 71 V C -0.526 175.607 176.094 0.065 0.000 1.018 71 V CA -0.655 61.723 62.300 0.129 0.000 0.841 71 V CB 1.208 33.131 31.823 0.167 0.000 0.991 71 V HN 0.836 nan 8.190 nan 0.000 0.437 72 E N 5.669 125.916 120.200 0.077 0.000 2.145 72 E HA 0.563 4.902 4.350 -0.018 0.000 0.270 72 E C -1.308 175.308 176.600 0.026 0.000 0.906 72 E CA -0.625 55.783 56.400 0.014 0.000 0.761 72 E CB 1.398 31.103 29.700 0.009 0.000 1.116 72 E HN 0.659 nan 8.360 nan 0.000 0.408 73 I N 3.839 124.399 120.570 -0.017 0.000 2.354 73 I HA 0.165 4.324 4.170 -0.018 0.000 0.292 73 I C -0.539 175.586 176.117 0.014 0.000 0.989 73 I CA -0.864 60.416 61.300 -0.034 0.000 1.188 73 I CB 1.535 39.468 38.000 -0.112 0.000 1.342 73 I HN 0.434 nan 8.210 nan 0.000 0.457 74 D N 5.001 125.426 120.400 0.041 0.000 2.619 74 D HA 0.035 4.664 4.640 -0.018 0.000 0.224 74 D C 1.604 177.943 176.300 0.064 0.000 1.133 74 D CA 0.071 54.123 54.000 0.087 0.000 1.017 74 D CB 0.619 41.483 40.800 0.107 0.000 1.077 74 D HN 0.632 nan 8.370 nan 0.000 0.503 75 T N -1.708 112.887 114.554 0.069 0.000 2.867 75 T HA -0.183 4.157 4.350 -0.018 0.000 0.268 75 T C 1.731 176.561 174.700 0.216 0.000 1.057 75 T CA 0.677 62.829 62.100 0.086 0.000 1.136 75 T CB 0.217 69.174 68.868 0.147 0.000 0.874 75 T HN 0.205 nan 8.240 nan 0.000 0.466 76 K N 1.093 121.619 120.400 0.209 0.000 2.057 76 K HA -0.072 4.238 4.320 -0.018 0.000 0.207 76 K C 2.514 179.219 176.600 0.175 0.000 1.049 76 K CA 1.488 57.905 56.287 0.217 0.000 0.931 76 K CB -0.315 32.258 32.500 0.120 0.000 0.714 76 K HN 0.357 nan 8.250 nan 0.000 0.440 77 S N 0.123 115.896 115.700 0.122 0.000 2.382 77 S HA -0.165 4.294 4.470 -0.018 0.000 0.228 77 S C 1.561 176.196 174.600 0.058 0.000 1.027 77 S CA 1.155 59.404 58.200 0.083 0.000 0.991 77 S CB -0.481 62.761 63.200 0.070 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 1.026 121.270 120.300 -0.094 0.000 2.097 78 Y HA -0.220 4.318 4.550 -0.019 0.000 0.282 78 Y C 1.900 177.669 175.900 -0.219 0.000 1.152 78 Y CA 1.418 59.375 58.100 -0.238 0.000 1.136 78 Y CB -0.625 37.567 38.460 -0.447 0.000 0.975 78 Y HN 0.275 nan 8.280 nan 0.000 0.498 79 W N 0.709 122.021 121.300 0.020 0.000 2.388 79 W HA -0.116 4.535 4.660 -0.014 0.000 0.294 79 W C 2.408 178.880 176.519 -0.079 0.000 1.212 79 W CA 1.263 58.573 57.345 -0.059 0.000 1.271 79 W CB -0.216 29.280 29.460 0.062 0.000 1.126 79 W HN -0.084 nan 8.180 nan 0.000 0.535 80 K N 0.246 120.749 120.400 0.171 0.000 2.103 80 K HA -0.163 4.146 4.320 -0.018 0.000 0.207 80 K C 2.222 178.835 176.600 0.021 0.000 1.048 80 K CA 1.496 57.835 56.287 0.087 0.000 0.930 80 K CB -0.590 31.953 32.500 0.072 0.000 0.716 80 K HN 0.127 nan 8.250 nan 0.000 0.444 81 A N 1.031 123.826 122.820 -0.041 0.000 2.019 81 A HA -0.095 4.215 4.320 -0.018 0.000 0.219 81 A C 1.868 179.395 177.584 -0.095 0.000 1.164 81 A CA 1.174 53.164 52.037 -0.079 0.000 0.644 81 A CB -0.385 18.545 19.000 -0.117 0.000 0.805 81 A HN 0.192 nan 8.150 nan 0.000 0.449 82 L N -1.401 119.753 121.223 -0.114 0.000 2.592 82 L HA 0.227 4.556 4.340 -0.018 0.000 0.227 82 L C 1.550 178.435 176.870 0.025 0.000 1.127 82 L CA 0.460 55.262 54.840 -0.063 0.000 0.884 82 L CB -0.074 41.938 42.059 -0.078 0.000 1.065 82 L HN 0.547 nan 8.230 nan 0.000 0.457 83 G N 1.128 109.950 108.800 0.038 0.000 2.147 83 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.244 83 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.244 83 G C 0.026 174.971 174.900 0.075 0.000 1.005 83 G CA -0.029 45.101 45.100 0.050 0.000 0.713 83 G HN 0.304 nan 8.290 nan 0.000 0.515 84 I N 0.622 121.266 120.570 0.124 0.000 2.474 84 I HA 0.491 4.650 4.170 -0.018 0.000 0.294 84 I C 0.466 176.644 176.117 0.101 0.000 1.005 84 I CA -0.791 60.579 61.300 0.117 0.000 1.113 84 I CB 2.113 40.220 38.000 0.178 0.000 1.289 84 I HN 0.084 nan 8.210 nan 0.000 0.436 85 S N 7.246 122.973 115.700 0.046 0.000 2.439 85 S HA 0.471 4.931 4.470 -0.018 0.000 0.282 85 S C -2.238 172.330 174.600 -0.053 0.000 1.170 85 S CA -1.163 57.055 58.200 0.030 0.000 1.054 85 S CB 0.347 63.577 63.200 0.049 0.000 0.956 85 S HN 0.361 nan 8.310 nan 0.000 0.490 86 P HA 0.354 nan 4.420 nan 0.000 0.285 86 P C 0.179 177.273 177.300 -0.345 0.000 1.285 86 P CA -0.733 62.217 63.100 -0.249 0.000 0.854 86 P CB 0.813 32.515 31.700 0.003 0.000 1.180 87 F N 0.316 119.836 119.950 -0.717 0.000 2.243 87 F HA 0.142 4.666 4.527 -0.005 0.000 0.287 87 F C 0.843 176.370 175.800 -0.456 0.000 1.067 87 F CA 0.792 58.325 58.000 -0.779 0.000 1.304 87 F CB -0.709 37.614 39.000 -1.128 0.000 1.087 87 F HN 0.263 nan 8.300 nan 0.000 0.513 88 H N 0.943 119.934 119.070 -0.132 0.000 2.629 88 H HA 0.138 4.681 4.556 -0.021 0.000 0.357 88 H C 1.253 176.467 175.328 -0.189 0.000 1.121 88 H CA 0.047 55.997 56.048 -0.164 0.000 1.406 88 H CB 0.663 30.494 29.762 0.116 0.000 1.456 88 H HN 0.103 nan 8.280 nan 0.000 0.579 89 E N 1.616 121.697 120.200 -0.198 0.000 2.106 89 E HA -0.087 4.252 4.350 -0.018 0.000 0.192 89 E C -0.036 176.469 176.600 -0.157 0.000 0.984 89 E CA 1.292 57.549 56.400 -0.238 0.000 0.806 89 E CB 0.029 29.488 29.700 -0.402 0.000 0.750 89 E HN 0.796 nan 8.360 nan 0.000 0.458 90 H N -3.179 115.925 119.070 0.056 0.000 2.917 90 H HA 0.659 5.205 4.556 -0.017 0.000 0.299 90 H C -1.347 173.918 175.328 -0.105 0.000 1.418 90 H CA -0.679 55.364 56.048 -0.009 0.000 1.138 90 H CB 0.788 30.536 29.762 -0.024 0.000 1.830 90 H HN 0.010 nan 8.280 nan 0.000 0.514 91 A N 0.596 123.373 122.820 -0.072 0.000 2.318 91 A HA 0.698 5.008 4.320 -0.018 0.000 0.324 91 A C -1.136 176.375 177.584 -0.122 0.000 1.170 91 A CA -0.760 51.013 52.037 -0.441 0.000 0.810 91 A CB 0.648 19.049 19.000 -0.998 0.000 1.198 91 A HN 0.622 nan 8.150 nan 0.000 0.484 92 E N 0.954 121.149 120.200 -0.008 0.000 2.246 92 E HA 0.535 4.875 4.350 -0.018 0.000 0.266 92 E C -1.254 175.390 176.600 0.074 0.000 0.880 92 E CA -0.621 55.796 56.400 0.027 0.000 0.762 92 E CB 2.012 31.729 29.700 0.029 0.000 1.180 92 E HN 0.247 nan 8.360 nan 0.000 0.416 93 V N 2.967 122.934 119.914 0.088 0.000 2.378 93 V HA 0.486 4.596 4.120 -0.018 0.000 0.288 93 V C -0.653 175.589 176.094 0.247 0.000 1.016 93 V CA -0.855 61.552 62.300 0.177 0.000 0.840 93 V CB 1.555 33.483 31.823 0.174 0.000 0.994 93 V HN 0.530 nan 8.190 nan 0.000 0.431 94 V N 6.711 126.774 119.914 0.249 0.000 2.448 94 V HA 0.735 4.845 4.120 -0.018 0.000 0.295 94 V C -0.535 175.764 176.094 0.340 0.000 1.025 94 V CA -0.511 61.914 62.300 0.208 0.000 0.859 94 V CB 1.309 33.212 31.823 0.133 0.000 0.988 94 V HN 0.834 nan 8.190 nan 0.000 0.431 95 F N 1.182 121.231 119.950 0.164 0.000 2.686 95 F HA 0.770 5.286 4.527 -0.019 0.000 0.311 95 F C -0.516 175.383 175.800 0.164 0.000 1.128 95 F CA -0.841 57.251 58.000 0.152 0.000 0.946 95 F CB 1.475 40.563 39.000 0.146 0.000 1.336 95 F HN 0.236 nan 8.300 nan 0.000 0.457 96 T N 2.016 116.727 114.554 0.260 0.000 2.799 96 T HA 0.698 5.037 4.350 -0.018 0.000 0.286 96 T C -0.148 174.708 174.700 0.260 0.000 0.973 96 T CA -0.211 61.967 62.100 0.129 0.000 1.035 96 T CB 1.247 70.174 68.868 0.099 0.000 0.932 96 T HN 0.904 nan 8.240 nan 0.000 0.469 97 A N 3.897 126.768 122.820 0.085 0.000 2.320 97 A HA 0.530 4.840 4.320 -0.018 0.000 0.287 97 A C 0.250 177.861 177.584 0.044 0.000 1.181 97 A CA -0.691 51.330 52.037 -0.026 0.000 0.831 97 A CB 0.108 18.763 19.000 -0.575 0.000 1.102 97 A HN 0.867 nan 8.150 nan 0.000 0.513 98 N N 2.043 120.852 118.700 0.182 0.000 2.295 98 N HA 0.135 4.864 4.740 -0.018 0.000 0.293 98 N C -0.897 174.691 175.510 0.130 0.000 1.040 98 N CA -0.576 52.546 53.050 0.119 0.000 0.840 98 N CB 1.656 40.215 38.487 0.120 0.000 1.468 98 N HN 0.461 nan 8.380 nan 0.000 0.478 99 D N 1.585 122.029 120.400 0.074 0.000 2.219 99 D HA -0.069 4.561 4.640 -0.018 0.000 0.205 99 D C 1.552 177.891 176.300 0.065 0.000 0.970 99 D CA 1.134 55.178 54.000 0.073 0.000 0.851 99 D CB 0.261 41.087 40.800 0.044 0.000 0.943 99 D HN 0.560 nan 8.370 nan 0.000 0.488 100 S N 0.297 116.030 115.700 0.054 0.000 2.351 100 S HA -0.083 4.377 4.470 -0.018 0.000 0.220 100 S C 1.565 176.188 174.600 0.037 0.000 1.035 100 S CA 1.036 59.261 58.200 0.041 0.000 1.031 100 S CB -0.969 62.254 63.200 0.037 0.000 0.928 100 S HN 0.351 nan 8.310 nan 0.000 0.433 101 G N 3.247 112.074 108.800 0.046 0.000 2.690 101 G HA2 0.336 4.286 3.960 -0.018 0.000 0.239 101 G HA3 0.336 4.286 3.960 -0.018 0.000 0.239 101 G C -2.538 172.356 174.900 -0.011 0.000 1.233 101 G CA -0.902 44.208 45.100 0.016 0.000 0.847 101 G HN 0.169 nan 8.290 nan 0.000 0.588 102 P HA 0.022 nan 4.420 nan 0.000 0.271 102 P C 0.768 178.004 177.300 -0.108 0.000 1.233 102 P CA -0.138 62.910 63.100 -0.087 0.000 0.795 102 P CB 0.484 32.111 31.700 -0.122 0.000 0.936 103 R N 0.337 120.812 120.500 -0.041 0.000 2.189 103 R HA 0.131 4.460 4.340 -0.018 0.000 0.203 103 R C 0.529 176.904 176.300 0.124 0.000 1.012 103 R CA 0.796 56.943 56.100 0.078 0.000 1.015 103 R CB -0.178 30.173 30.300 0.085 0.000 0.938 103 R HN 0.486 nan 8.270 nan 0.000 0.472 104 R N 0.706 121.197 120.500 -0.016 0.000 2.338 104 R HA 0.344 4.674 4.340 -0.018 0.000 0.317 104 R C -1.210 175.045 176.300 -0.075 0.000 0.968 104 R CA -0.516 55.613 56.100 0.049 0.000 0.849 104 R CB 1.256 31.569 30.300 0.021 0.000 1.128 104 R HN -0.077 nan 8.270 nan 0.000 0.448 105 Y N 0.735 121.036 120.300 0.000 0.000 2.335 105 Y HA 0.294 4.833 4.550 -0.019 0.000 0.338 105 Y C 0.300 176.135 175.900 -0.108 0.000 0.977 105 Y CA -0.582 57.483 58.100 -0.058 0.000 1.114 105 Y CB 2.227 40.657 38.460 -0.049 0.000 1.182 105 Y HN 0.418 nan 8.280 nan 0.000 0.463 106 T N 5.314 119.864 114.554 -0.007 0.000 2.779 106 T HA 0.496 4.835 4.350 -0.018 0.000 0.280 106 T C -0.489 174.166 174.700 -0.075 0.000 0.987 106 T CA -0.514 61.559 62.100 -0.045 0.000 0.966 106 T CB 0.493 69.333 68.868 -0.046 0.000 0.933 106 T HN 0.244 nan 8.240 nan 0.000 0.442 107 I N 3.369 123.884 120.570 -0.092 0.000 2.330 107 I HA 0.573 4.732 4.170 -0.018 0.000 0.289 107 I C 0.355 176.428 176.117 -0.073 0.000 1.001 107 I CA -0.948 60.292 61.300 -0.101 0.000 1.193 107 I CB 0.653 38.589 38.000 -0.106 0.000 1.345 107 I HN 0.669 nan 8.210 nan 0.000 0.461 108 A N 5.551 128.340 122.820 -0.053 0.000 2.340 108 A HA 0.951 5.261 4.320 -0.018 0.000 0.331 108 A C -0.482 177.092 177.584 -0.017 0.000 1.140 108 A CA -0.513 51.499 52.037 -0.042 0.000 0.801 108 A CB 1.562 20.542 19.000 -0.032 0.000 1.234 108 A HN 0.802 nan 8.150 nan 0.000 0.469 109 A N 1.222 124.028 122.820 -0.023 0.000 2.398 109 A HA 0.650 4.960 4.320 -0.018 0.000 0.301 109 A C -1.466 176.127 177.584 0.014 0.000 1.041 109 A CA -0.391 51.651 52.037 0.009 0.000 0.711 109 A CB 1.203 20.180 19.000 -0.037 0.000 1.240 109 A HN 1.504 nan 8.150 nan 0.000 0.420 110 L N 3.298 124.567 121.223 0.076 0.000 2.298 110 L HA 0.644 4.973 4.340 -0.018 0.000 0.284 110 L C -1.177 175.798 176.870 0.175 0.000 1.013 110 L CA -0.255 54.641 54.840 0.094 0.000 0.824 110 L CB 0.837 42.950 42.059 0.090 0.000 1.221 110 L HN 0.620 nan 8.230 nan 0.000 0.418 111 L N 4.475 125.815 121.223 0.195 0.000 2.295 111 L HA 0.659 4.988 4.340 -0.018 0.000 0.285 111 L C 0.008 177.215 176.870 0.561 0.000 1.035 111 L CA -0.308 54.754 54.840 0.370 0.000 0.806 111 L CB 1.563 43.788 42.059 0.276 0.000 1.214 111 L HN 0.635 nan 8.230 nan 0.000 0.426 112 S N 2.262 118.269 115.700 0.511 0.000 2.671 112 S HA 0.472 4.931 4.470 -0.018 0.000 0.299 112 S C -2.065 172.514 174.600 -0.034 0.000 1.116 112 S CA -1.033 57.339 58.200 0.285 0.000 0.912 112 S CB 2.303 65.593 63.200 0.150 0.000 1.130 112 S HN 0.351 nan 8.310 nan 0.000 0.501 113 P HA -0.022 nan 4.420 nan 0.000 0.217 113 P C 0.080 177.275 177.300 -0.175 0.000 1.150 113 P CA 1.308 63.966 63.100 -0.737 0.000 0.832 113 P CB 0.049 31.404 31.700 -0.575 0.000 0.787 114 Y N -1.220 119.032 120.300 -0.080 0.000 2.636 114 Y HA 0.319 4.858 4.550 -0.019 0.000 0.260 114 Y C 0.737 176.695 175.900 0.098 0.000 1.177 114 Y CA -0.183 57.894 58.100 -0.037 0.000 1.209 114 Y CB 0.205 38.551 38.460 -0.190 0.000 1.166 114 Y HN -0.093 nan 8.280 nan 0.000 0.531 115 S N -0.467 115.451 115.700 0.364 0.000 2.547 115 S HA 0.697 5.156 4.470 -0.018 0.000 0.270 115 S C -1.400 173.394 174.600 0.324 0.000 1.150 115 S CA -0.705 57.669 58.200 0.291 0.000 0.850 115 S CB 1.366 64.642 63.200 0.127 0.000 1.118 115 S HN 0.210 nan 8.310 nan 0.000 0.461 116 Y N -0.985 119.365 120.300 0.084 0.000 2.597 116 Y HA 0.879 5.424 4.550 -0.009 0.000 0.340 116 Y C -0.923 174.994 175.900 0.028 0.000 1.097 116 Y CA -0.994 57.135 58.100 0.049 0.000 1.037 116 Y CB 1.254 39.712 38.460 -0.004 0.000 1.305 116 Y HN 0.673 nan 8.280 nan 0.000 0.463 117 S N 1.052 116.874 115.700 0.204 0.000 2.513 117 S HA 0.733 5.192 4.470 -0.018 0.000 0.299 117 S C -1.048 173.658 174.600 0.176 0.000 1.087 117 S CA -0.728 57.537 58.200 0.107 0.000 1.012 117 S CB 1.884 65.123 63.200 0.064 0.000 1.044 117 S HN 0.833 nan 8.310 nan 0.000 0.485 118 T N 1.147 115.783 114.554 0.135 0.000 2.909 118 T HA 0.723 5.063 4.350 -0.018 0.000 0.299 118 T C -1.011 173.723 174.700 0.057 0.000 1.073 118 T CA -0.274 61.892 62.100 0.110 0.000 0.999 118 T CB 1.868 70.828 68.868 0.153 0.000 1.098 118 T HN 0.567 nan 8.240 nan 0.000 0.477 119 T N 1.438 116.007 114.554 0.025 0.000 2.864 119 T HA 0.788 5.127 4.350 -0.018 0.000 0.299 119 T C -1.545 173.138 174.700 -0.028 0.000 1.166 119 T CA -0.324 61.778 62.100 0.003 0.000 1.007 119 T CB 1.369 70.237 68.868 0.001 0.000 1.219 119 T HN 0.930 nan 8.240 nan 0.000 0.506 120 A N 2.083 124.878 122.820 -0.042 0.000 2.331 120 A HA 0.743 5.053 4.320 -0.018 0.000 0.320 120 A C -0.974 176.569 177.584 -0.068 0.000 1.138 120 A CA -0.527 51.463 52.037 -0.079 0.000 0.790 120 A CB 1.107 20.049 19.000 -0.096 0.000 1.206 120 A HN 0.705 nan 8.150 nan 0.000 0.470 121 V N 3.176 123.043 119.914 -0.078 0.000 2.357 121 V HA 0.426 4.535 4.120 -0.018 0.000 0.284 121 V C -0.447 175.570 176.094 -0.128 0.000 1.018 121 V CA -0.496 61.757 62.300 -0.080 0.000 0.841 121 V CB 1.222 33.011 31.823 -0.057 0.000 0.991 121 V HN 0.599 nan 8.190 nan 0.000 0.437 122 V N 4.716 124.533 119.914 -0.163 0.000 2.326 122 V HA 0.658 4.767 4.120 -0.018 0.000 0.281 122 V C 0.291 176.266 176.094 -0.199 0.000 1.015 122 V CA -0.235 61.891 62.300 -0.289 0.000 0.823 122 V CB 1.486 33.082 31.823 -0.378 0.000 1.009 122 V HN 1.024 nan 8.190 nan 0.000 0.436 123 T N 1.163 115.613 114.554 -0.173 0.000 2.901 123 T HA 0.619 4.958 4.350 -0.018 0.000 0.293 123 T C -0.516 174.136 174.700 -0.080 0.000 1.084 123 T CA -0.871 61.169 62.100 -0.101 0.000 1.008 123 T CB 2.492 71.321 68.868 -0.065 0.000 1.170 123 T HN 0.347 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.670 118.700 -0.049 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667