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 3mep_1_A DATA FIRST_RESID 12 DATA SEQUENCE QNTWINRPEY SEVSEDRIVI VSDANTDFWE NTYYDFSHYT GHVYGKETES DATA SEQUENCE DFTFQVRVKA DFSALYDQAG IFIGGTETAW IKAGIEFNDG QPSIGCVVTN DATA SEQUENCE NNSDWSTGLF PGNPGDFWXR VTSKSDVIRI QYSIDGKNWP LLRLCTWPGT DATA SEQUENCE RKRFIGVXCC SPKRKGLSAE FTEILLTTP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 12 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 12 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 13 N N 0.741 119.321 118.700 -0.200 0.000 2.492 13 N HA 0.444 5.184 4.740 0.001 0.000 0.260 13 N C -0.131 175.184 175.510 -0.325 0.000 1.215 13 N CA 0.328 53.133 53.050 -0.408 0.000 0.923 13 N CB 0.967 39.103 38.487 -0.585 0.000 1.092 13 N HN 0.586 nan 8.380 nan 0.000 0.448 14 T N -0.279 114.042 114.554 -0.388 0.000 2.787 14 T HA 0.583 4.933 4.350 0.001 0.000 0.297 14 T C -1.633 173.008 174.700 -0.098 0.000 1.221 14 T CA -0.661 61.374 62.100 -0.108 0.000 1.006 14 T CB 0.296 69.219 68.868 0.092 0.000 1.328 14 T HN 0.412 nan 8.240 nan 0.000 0.509 15 W N 1.008 122.395 121.300 0.145 0.000 2.578 15 W HA 0.779 5.440 4.660 0.000 0.000 0.353 15 W C -0.296 176.195 176.519 -0.047 0.000 1.088 15 W CA -0.808 56.615 57.345 0.130 0.000 1.235 15 W CB 1.019 30.565 29.460 0.143 0.000 1.362 15 W HN 0.438 nan 8.180 nan 0.000 0.592 16 I N 2.565 123.256 120.570 0.203 0.000 2.411 16 I HA 0.156 4.327 4.170 0.001 0.000 0.284 16 I C -0.610 175.558 176.117 0.085 0.000 1.012 16 I CA -0.770 60.514 61.300 -0.026 0.000 1.119 16 I CB 0.869 38.703 38.000 -0.276 0.000 1.261 16 I HN 0.629 nan 8.210 nan 0.000 0.448 17 N N 4.210 122.946 118.700 0.059 0.000 2.648 17 N HA -0.197 4.544 4.740 0.001 0.000 0.265 17 N C 0.089 175.630 175.510 0.051 0.000 1.100 17 N CA 0.149 53.212 53.050 0.022 0.000 0.715 17 N CB -0.511 37.922 38.487 -0.090 0.000 0.881 17 N HN 0.569 nan 8.380 nan 0.000 0.548 18 R N 1.723 122.162 120.500 -0.102 0.000 2.538 18 R HA 0.097 4.438 4.340 0.001 0.000 0.282 18 R C -1.892 174.044 176.300 -0.606 0.000 1.009 18 R CA -0.699 55.047 56.100 -0.589 0.000 1.063 18 R CB 0.487 30.375 30.300 -0.686 0.000 0.945 18 R HN 0.180 nan 8.270 nan 0.000 0.414 19 P HA 0.019 nan 4.420 nan 0.000 0.276 19 P C -0.349 176.557 177.300 -0.658 0.000 1.252 19 P CA -0.205 62.356 63.100 -0.897 0.000 0.802 19 P CB 1.008 32.026 31.700 -1.137 0.000 1.035 20 E N 0.731 120.581 120.200 -0.585 0.000 2.051 20 E HA -0.148 4.202 4.350 0.001 0.000 0.192 20 E C -0.258 175.908 176.600 -0.723 0.000 0.991 20 E CA 1.126 57.117 56.400 -0.682 0.000 0.799 20 E CB -0.120 29.062 29.700 -0.863 0.000 0.748 20 E HN 0.432 nan 8.360 nan 0.000 0.449 21 Y N -0.219 119.931 120.300 -0.251 0.000 2.429 21 Y HA 0.456 5.006 4.550 0.000 0.000 0.342 21 Y C 0.038 175.815 175.900 -0.204 0.000 1.004 21 Y CA -0.564 57.422 58.100 -0.190 0.000 1.075 21 Y CB 2.207 40.584 38.460 -0.138 0.000 1.214 21 Y HN 0.045 nan 8.280 nan 0.000 0.455 22 S N 0.725 116.441 115.700 0.027 0.000 2.643 22 S HA 0.699 5.169 4.470 0.001 0.000 0.266 22 S C -1.660 172.972 174.600 0.054 0.000 1.130 22 S CA -1.263 56.954 58.200 0.027 0.000 0.817 22 S CB 2.267 65.459 63.200 -0.013 0.000 1.107 22 S HN 0.594 nan 8.310 nan 0.000 0.471 23 E N -0.093 120.148 120.200 0.068 0.000 2.304 23 E HA 0.597 4.948 4.350 0.001 0.000 0.277 23 E C -1.825 174.773 176.600 -0.004 0.000 0.898 23 E CA -0.931 55.487 56.400 0.031 0.000 0.764 23 E CB 2.457 32.165 29.700 0.013 0.000 1.216 23 E HN 0.485 nan 8.360 nan 0.000 0.419 24 V N 2.321 122.214 119.914 -0.035 0.000 2.419 24 V HA 0.325 4.445 4.120 0.001 0.000 0.287 24 V C -0.400 175.670 176.094 -0.041 0.000 1.017 24 V CA -0.486 61.744 62.300 -0.117 0.000 0.844 24 V CB 1.410 33.093 31.823 -0.232 0.000 1.011 24 V HN 0.621 nan 8.190 nan 0.000 0.429 25 S N 2.259 117.946 115.700 -0.021 0.000 2.767 25 S HA 0.341 4.811 4.470 0.001 0.000 0.300 25 S C 1.239 175.849 174.600 0.016 0.000 1.123 25 S CA -0.392 57.809 58.200 0.003 0.000 0.992 25 S CB 1.692 64.895 63.200 0.005 0.000 1.138 25 S HN 0.923 nan 8.310 nan 0.000 0.550 26 E N 0.671 120.883 120.200 0.020 0.000 2.150 26 E HA -0.170 4.180 4.350 0.001 0.000 0.193 26 E C -0.293 176.325 176.600 0.030 0.000 0.985 26 E CA 1.633 58.048 56.400 0.026 0.000 0.814 26 E CB -0.370 29.342 29.700 0.020 0.000 0.752 26 E HN 0.644 nan 8.360 nan 0.000 0.466 27 D N -0.547 119.870 120.400 0.028 0.000 2.760 27 D HA 0.259 4.899 4.640 0.001 0.000 0.314 27 D C -0.384 175.937 176.300 0.035 0.000 1.464 27 D CA -0.491 53.529 54.000 0.032 0.000 0.797 27 D CB 0.397 41.213 40.800 0.027 0.000 1.149 27 D HN 0.013 nan 8.370 nan 0.000 0.455 28 R N 0.433 120.956 120.500 0.037 0.000 2.563 28 R HA 0.542 4.883 4.340 0.001 0.000 0.262 28 R C -1.953 174.374 176.300 0.046 0.000 1.128 28 R CA -0.592 55.532 56.100 0.040 0.000 0.969 28 R CB 1.251 31.560 30.300 0.014 0.000 1.251 28 R HN 0.091 nan 8.270 nan 0.000 0.442 29 I N 4.253 124.885 120.570 0.103 0.000 2.499 29 I HA 0.374 4.544 4.170 0.001 0.000 0.288 29 I C -0.750 175.496 176.117 0.214 0.000 1.048 29 I CA -1.091 60.278 61.300 0.115 0.000 1.062 29 I CB 2.324 40.398 38.000 0.123 0.000 1.238 29 I HN 0.211 nan 8.210 nan 0.000 0.426 30 V N 7.182 127.178 119.914 0.137 0.000 2.409 30 V HA 0.499 4.619 4.120 0.001 0.000 0.291 30 V C -0.103 176.105 176.094 0.189 0.000 1.020 30 V CA -0.419 61.952 62.300 0.120 0.000 0.848 30 V CB 2.029 33.867 31.823 0.025 0.000 0.990 30 V HN 0.475 nan 8.190 nan 0.000 0.430 31 I N 5.089 125.804 120.570 0.242 0.000 2.389 31 I HA 0.460 4.631 4.170 0.001 0.000 0.288 31 I C -0.664 175.510 176.117 0.096 0.000 0.999 31 I CA -0.808 60.631 61.300 0.232 0.000 1.129 31 I CB 2.108 40.360 38.000 0.420 0.000 1.288 31 I HN 0.257 nan 8.210 nan 0.000 0.444 32 V N 5.473 125.391 119.914 0.007 0.000 2.347 32 V HA 0.208 4.328 4.120 0.001 0.000 0.280 32 V C 0.470 176.534 176.094 -0.051 0.000 1.021 32 V CA -0.582 61.719 62.300 0.002 0.000 0.847 32 V CB 1.545 33.398 31.823 0.051 0.000 0.990 32 V HN 0.907 nan 8.190 nan 0.000 0.444 33 S N 3.749 119.475 115.700 0.044 0.000 2.568 33 S HA 0.242 4.713 4.470 0.001 0.000 0.282 33 S C -0.249 174.414 174.600 0.106 0.000 1.338 33 S CA -0.638 57.657 58.200 0.158 0.000 1.045 33 S CB 0.797 64.104 63.200 0.179 0.000 0.873 33 S HN 0.659 nan 8.310 nan 0.000 0.516 34 D N 0.844 121.410 120.400 0.277 0.000 2.432 34 D HA 0.541 5.181 4.640 0.001 0.000 0.258 34 D C 0.330 176.642 176.300 0.020 0.000 1.146 34 D CA -0.284 53.757 54.000 0.069 0.000 1.015 34 D CB 1.023 41.850 40.800 0.046 0.000 1.107 34 D HN 0.873 nan 8.370 nan 0.000 0.529 35 A N 1.108 123.908 122.820 -0.034 0.000 2.511 35 A HA 0.093 4.413 4.320 0.001 0.000 0.242 35 A C 0.411 177.928 177.584 -0.112 0.000 1.069 35 A CA -0.247 51.753 52.037 -0.060 0.000 0.763 35 A CB -0.300 18.665 19.000 -0.059 0.000 1.001 35 A HN 0.641 nan 8.150 nan 0.000 0.498 36 N N 0.608 119.234 118.700 -0.124 0.000 2.688 36 N HA -0.150 4.590 4.740 0.001 0.000 0.258 36 N C -0.090 175.241 175.510 -0.298 0.000 1.016 36 N CA 1.475 54.406 53.050 -0.198 0.000 0.747 36 N CB -1.714 36.648 38.487 -0.208 0.000 0.895 36 N HN 0.993 nan 8.380 nan 0.000 0.543 37 T N -2.381 111.999 114.554 -0.290 0.000 2.867 37 T HA 0.704 5.054 4.350 0.001 0.000 0.282 37 T C -0.118 174.322 174.700 -0.433 0.000 1.000 37 T CA -0.731 61.109 62.100 -0.434 0.000 1.042 37 T CB 3.228 71.774 68.868 -0.535 0.000 0.973 37 T HN 0.262 nan 8.240 nan 0.000 0.465 38 D N 0.022 120.088 120.400 -0.557 0.000 2.725 38 D HA 0.492 5.132 4.640 0.001 0.000 0.292 38 D C -2.090 173.910 176.300 -0.499 0.000 1.288 38 D CA -0.666 53.095 54.000 -0.398 0.000 0.784 38 D CB 1.197 41.877 40.800 -0.201 0.000 1.308 38 D HN 0.472 nan 8.370 nan 0.000 0.429 39 F N 1.924 121.876 119.950 0.003 0.000 2.553 39 F HA 0.597 5.124 4.527 0.000 0.000 0.335 39 F C -0.924 175.164 175.800 0.479 0.000 1.148 39 F CA -0.661 57.330 58.000 -0.015 0.000 0.963 39 F CB 1.652 40.386 39.000 -0.443 0.000 1.217 39 F HN 0.256 nan 8.300 nan 0.000 0.441 40 W N 3.615 125.290 121.300 0.625 0.000 3.571 40 W HA 0.382 5.043 4.660 0.000 0.000 0.294 40 W C -1.881 174.956 176.519 0.531 0.000 1.257 40 W CA -0.602 57.092 57.345 0.582 0.000 1.206 40 W CB 2.185 31.861 29.460 0.361 0.000 1.325 40 W HN 0.415 nan 8.180 nan 0.000 0.546 41 E N 3.964 123.965 120.200 -0.331 0.000 2.279 41 E HA 0.303 4.653 4.350 0.001 0.000 0.252 41 E C 0.493 176.909 176.600 -0.306 0.000 0.894 41 E CA 0.241 56.545 56.400 -0.159 0.000 0.785 41 E CB 0.686 30.314 29.700 -0.121 0.000 1.237 41 E HN 0.578 nan 8.360 nan 0.000 0.418 42 N N 1.249 119.934 118.700 -0.024 0.000 3.268 42 N HA -0.289 4.451 4.740 0.001 0.000 0.220 42 N C -0.402 175.171 175.510 0.105 0.000 0.158 42 N CA 1.688 54.749 53.050 0.018 0.000 3.693 42 N CB -1.380 37.087 38.487 -0.033 0.000 1.061 42 N HN 0.521 nan 8.380 nan 0.000 0.266 43 T N 1.141 115.726 114.554 0.052 0.000 2.517 43 T HA -0.218 4.133 4.350 0.001 0.000 0.229 43 T C 0.377 175.351 174.700 0.457 0.000 1.039 43 T CA 1.573 63.806 62.100 0.221 0.000 1.186 43 T CB -0.325 68.648 68.868 0.174 0.000 1.016 43 T HN 0.509 nan 8.240 nan 0.000 0.475 44 Y N 3.152 123.479 120.300 0.044 0.000 2.723 44 Y HA -0.462 4.089 4.550 0.001 0.000 0.485 44 Y C 1.217 176.921 175.900 -0.327 0.000 1.075 44 Y CA 2.583 60.583 58.100 -0.167 0.000 3.005 44 Y CB -1.774 36.506 38.460 -0.301 0.000 0.954 44 Y HN 0.761 nan 8.280 nan 0.000 0.570 45 Y N 1.449 121.540 120.300 -0.348 0.000 2.421 45 Y HA 0.006 4.557 4.550 0.001 0.000 0.292 45 Y C 1.586 177.038 175.900 -0.747 0.000 1.136 45 Y CA 1.417 59.021 58.100 -0.827 0.000 1.255 45 Y CB -0.245 37.323 38.460 -1.487 0.000 0.991 45 Y HN 0.313 nan 8.280 nan 0.000 0.552 46 D N -0.872 119.342 120.400 -0.311 0.000 2.945 46 D HA -0.199 4.441 4.640 0.001 0.000 0.225 46 D C -0.920 175.364 176.300 -0.027 0.000 1.158 46 D CA 1.175 55.090 54.000 -0.143 0.000 0.805 46 D CB -1.734 38.997 40.800 -0.115 0.000 1.098 46 D HN 0.373 nan 8.370 nan 0.000 0.426 47 F N -1.530 118.474 119.950 0.090 0.000 2.603 47 F HA 0.685 5.212 4.527 0.001 0.000 0.317 47 F C -0.079 175.717 175.800 -0.006 0.000 1.066 47 F CA -1.846 56.141 58.000 -0.022 0.000 0.941 47 F CB 1.555 40.444 39.000 -0.185 0.000 1.291 47 F HN -0.233 nan 8.300 nan 0.000 0.472 48 S N 0.948 116.843 115.700 0.324 0.000 2.594 48 S HA 0.463 4.933 4.470 0.001 0.000 0.322 48 S C -1.564 173.247 174.600 0.352 0.000 1.085 48 S CA -0.404 57.985 58.200 0.315 0.000 1.116 48 S CB -0.467 62.874 63.200 0.235 0.000 0.979 48 S HN 0.660 nan 8.310 nan 0.000 0.465 49 H N 3.427 122.732 119.070 0.392 0.000 2.459 49 H HA 0.361 4.917 4.556 0.001 0.000 0.332 49 H C -1.154 174.315 175.328 0.235 0.000 1.094 49 H CA -0.641 55.510 56.048 0.172 0.000 1.224 49 H CB 1.019 30.787 29.762 0.010 0.000 1.449 49 H HN 0.742 nan 8.280 nan 0.000 0.484 50 Y N 1.975 122.318 120.300 0.071 0.000 2.634 50 Y HA 0.105 4.655 4.550 0.000 0.000 0.300 50 Y C 0.282 176.006 175.900 -0.294 0.000 0.977 50 Y CA -0.335 57.758 58.100 -0.013 0.000 1.134 50 Y CB 0.621 39.177 38.460 0.161 0.000 1.161 50 Y HN 0.670 nan 8.280 nan 0.000 0.623 51 T N -2.666 111.488 114.554 -0.667 0.000 3.091 51 T HA 0.387 4.738 4.350 0.001 0.000 0.277 51 T C 0.949 175.062 174.700 -0.978 0.000 0.996 51 T CA 0.164 61.889 62.100 -0.626 0.000 0.897 51 T CB 0.182 68.789 68.868 -0.434 0.000 1.109 51 T HN 0.456 nan 8.240 nan 0.000 0.534 52 G N 1.153 108.942 108.800 -1.685 0.000 2.594 52 G HA2 0.407 4.367 3.960 0.001 0.000 0.243 52 G HA3 0.407 4.367 3.960 0.001 0.000 0.243 52 G C -0.656 173.727 174.900 -0.861 0.000 1.229 52 G CA -0.472 43.741 45.100 -1.479 0.000 0.843 52 G HN 0.524 nan 8.290 nan 0.000 0.578 53 H N -0.468 118.489 119.070 -0.188 0.000 2.489 53 H HA 0.481 5.037 4.556 0.001 0.000 0.322 53 H C -0.435 174.974 175.328 0.136 0.000 1.091 53 H CA -0.367 55.684 56.048 0.005 0.000 1.291 53 H CB 1.477 31.267 29.762 0.047 0.000 1.436 53 H HN 0.158 nan 8.280 nan 0.000 0.480 54 V N 4.118 124.215 119.914 0.306 0.000 2.686 54 V HA 0.133 4.254 4.120 0.001 0.000 0.306 54 V C -1.207 175.078 176.094 0.318 0.000 1.065 54 V CA -0.920 61.495 62.300 0.192 0.000 0.894 54 V CB 2.211 33.955 31.823 -0.132 0.000 1.004 54 V HN 0.677 nan 8.190 nan 0.000 0.424 55 Y N 3.091 123.352 120.300 -0.065 0.000 2.331 55 Y HA 0.860 5.410 4.550 0.000 0.000 0.334 55 Y C 0.231 175.951 175.900 -0.300 0.000 0.960 55 Y CA 0.407 58.229 58.100 -0.464 0.000 1.130 55 Y CB 1.724 39.559 38.460 -1.042 0.000 1.164 55 Y HN 0.876 nan 8.280 nan 0.000 0.458 56 G N 4.723 113.029 108.800 -0.824 0.000 2.512 56 G HA2 0.458 4.418 3.960 0.001 0.000 0.186 56 G HA3 0.458 4.418 3.960 0.001 0.000 0.186 56 G C -1.854 172.398 174.900 -1.079 0.000 1.189 56 G CA -0.798 43.738 45.100 -0.940 0.000 0.994 56 G HN 0.656 nan 8.290 nan 0.000 0.506 57 K N -0.231 119.369 120.400 -1.333 0.000 2.575 57 K HA 0.581 4.901 4.320 0.001 0.000 0.279 57 K C -1.384 174.660 176.600 -0.926 0.000 0.969 57 K CA -0.857 54.864 56.287 -0.943 0.000 0.868 57 K CB 2.473 34.649 32.500 -0.540 0.000 1.457 57 K HN 0.421 nan 8.250 nan 0.000 0.426 58 E N 0.847 120.793 120.200 -0.423 0.000 2.301 58 E HA 0.230 4.580 4.350 0.001 0.000 0.275 58 E C -0.881 175.592 176.600 -0.213 0.000 1.030 58 E CA -0.386 55.894 56.400 -0.201 0.000 0.852 58 E CB 1.886 31.615 29.700 0.048 0.000 1.060 58 E HN 0.539 nan 8.360 nan 0.000 0.401 59 T N 1.187 115.630 114.554 -0.186 0.000 2.923 59 T HA 0.209 4.559 4.350 0.001 0.000 0.311 59 T C -0.613 174.058 174.700 -0.048 0.000 1.183 59 T CA -0.554 61.460 62.100 -0.144 0.000 1.020 59 T CB 1.238 69.961 68.868 -0.241 0.000 1.165 59 T HN 0.468 nan 8.240 nan 0.000 0.482 60 E N 1.459 121.652 120.200 -0.012 0.000 2.624 60 E HA 0.245 4.596 4.350 0.001 0.000 0.210 60 E C -0.054 176.561 176.600 0.024 0.000 0.997 60 E CA -0.307 56.103 56.400 0.017 0.000 0.999 60 E CB 0.788 30.500 29.700 0.021 0.000 1.040 60 E HN 0.614 nan 8.360 nan 0.000 0.469 61 S N -0.346 115.380 115.700 0.043 0.000 2.671 61 S HA 0.373 4.843 4.470 0.001 0.000 0.299 61 S C -0.261 174.398 174.600 0.098 0.000 1.116 61 S CA -1.074 57.154 58.200 0.047 0.000 0.912 61 S CB 2.021 65.242 63.200 0.035 0.000 1.130 61 S HN -0.166 nan 8.310 nan 0.000 0.501 62 D N 0.891 121.301 120.400 0.017 0.000 2.378 62 D HA 0.530 5.170 4.640 0.001 0.000 0.238 62 D C -0.151 176.175 176.300 0.044 0.000 1.180 62 D CA 0.598 54.549 54.000 -0.081 0.000 0.895 62 D CB 0.221 40.957 40.800 -0.106 0.000 1.192 62 D HN 0.591 nan 8.370 nan 0.000 0.438 63 F N -2.723 117.179 119.950 -0.080 0.000 2.807 63 F HA 0.468 4.995 4.527 0.001 0.000 0.316 63 F C -1.333 174.445 175.800 -0.037 0.000 1.162 63 F CA -0.972 56.993 58.000 -0.058 0.000 0.910 63 F CB 1.178 40.136 39.000 -0.070 0.000 1.314 63 F HN 0.013 nan 8.300 nan 0.000 0.454 64 T N 2.303 117.032 114.554 0.291 0.000 2.881 64 T HA 0.540 4.890 4.350 0.001 0.000 0.291 64 T C -1.972 172.941 174.700 0.355 0.000 0.990 64 T CA -0.253 61.963 62.100 0.193 0.000 0.976 64 T CB 1.021 69.903 68.868 0.023 0.000 0.970 64 T HN 0.636 nan 8.240 nan 0.000 0.438 65 F N 3.119 123.202 119.950 0.221 0.000 2.469 65 F HA 0.691 5.218 4.527 0.000 0.000 0.332 65 F C -0.221 175.635 175.800 0.092 0.000 1.103 65 F CA -0.655 57.424 58.000 0.132 0.000 0.979 65 F CB 1.591 40.672 39.000 0.136 0.000 1.137 65 F HN 0.462 nan 8.300 nan 0.000 0.463 66 Q N 4.822 124.293 119.800 -0.549 0.000 2.345 66 Q HA 0.739 5.079 4.340 0.001 0.000 0.275 66 Q C -2.215 173.523 176.000 -0.437 0.000 1.063 66 Q CA -0.810 54.803 55.803 -0.318 0.000 0.819 66 Q CB 2.728 31.362 28.738 -0.173 0.000 1.356 66 Q HN 0.728 nan 8.270 nan 0.000 0.418 67 V N 2.773 122.631 119.914 -0.095 0.000 3.077 67 V HA 0.585 4.705 4.120 0.001 0.000 0.299 67 V C -1.857 174.274 176.094 0.062 0.000 1.276 67 V CA -0.651 61.623 62.300 -0.044 0.000 0.993 67 V CB 2.390 34.170 31.823 -0.071 0.000 1.076 67 V HN 0.857 nan 8.190 nan 0.000 0.434 68 R N 3.680 124.117 120.500 -0.105 0.000 2.294 68 R HA 0.782 5.122 4.340 0.001 0.000 0.319 68 R C -1.637 174.384 176.300 -0.466 0.000 0.984 68 R CA -0.364 55.406 56.100 -0.550 0.000 0.861 68 R CB 1.708 31.596 30.300 -0.686 0.000 1.104 68 R HN 0.615 nan 8.270 nan 0.000 0.451 69 V N 5.020 124.502 119.914 -0.720 0.000 2.435 69 V HA 0.377 4.498 4.120 0.001 0.000 0.290 69 V C -0.337 175.377 176.094 -0.633 0.000 1.030 69 V CA -0.695 61.159 62.300 -0.744 0.000 0.881 69 V CB 1.715 32.983 31.823 -0.924 0.000 0.983 69 V HN 0.743 nan 8.190 nan 0.000 0.445 70 K N 3.756 123.839 120.400 -0.528 0.000 2.626 70 K HA 0.751 5.071 4.320 0.001 0.000 0.223 70 K C -0.649 175.726 176.600 -0.375 0.000 0.992 70 K CA -0.171 55.909 56.287 -0.345 0.000 1.024 70 K CB 2.047 34.375 32.500 -0.287 0.000 1.225 70 K HN 0.812 nan 8.250 nan 0.000 0.498 71 A N 1.765 124.353 122.820 -0.387 0.000 2.384 71 A HA 0.471 4.791 4.320 0.001 0.000 0.312 71 A C -0.927 176.287 177.584 -0.618 0.000 1.113 71 A CA -0.834 50.848 52.037 -0.592 0.000 0.779 71 A CB 0.861 19.322 19.000 -0.899 0.000 1.307 71 A HN 0.557 nan 8.150 nan 0.000 0.436 72 D N 2.030 122.109 120.400 -0.536 0.000 2.639 72 D HA 0.298 4.939 4.640 0.001 0.000 0.233 72 D C -0.870 175.169 176.300 -0.435 0.000 1.161 72 D CA 0.308 54.085 54.000 -0.372 0.000 1.003 72 D CB -0.096 40.562 40.800 -0.237 0.000 1.034 72 D HN 0.302 nan 8.370 nan 0.000 0.514 73 F N 1.443 121.204 119.950 -0.315 0.000 2.563 73 F HA 0.007 4.535 4.527 0.001 0.000 0.363 73 F C 1.997 177.227 175.800 -0.951 0.000 1.123 73 F CA 0.177 57.806 58.000 -0.618 0.000 1.307 73 F CB 0.822 39.366 39.000 -0.760 0.000 1.115 73 F HN 0.180 nan 8.300 nan 0.000 0.592 74 S N 0.424 115.756 115.700 -0.613 0.000 3.352 74 S HA 0.412 4.883 4.470 0.001 0.000 0.242 74 S C 0.245 174.807 174.600 -0.064 0.000 1.075 74 S CA 0.106 58.071 58.200 -0.392 0.000 1.026 74 S CB -0.582 62.513 63.200 -0.176 0.000 1.009 74 S HN 0.710 nan 8.310 nan 0.000 0.429 75 A N 2.487 125.293 122.820 -0.023 0.000 2.322 75 A HA 0.725 5.046 4.320 0.001 0.000 0.269 75 A C -0.104 177.539 177.584 0.097 0.000 1.094 75 A CA -0.477 51.588 52.037 0.048 0.000 0.807 75 A CB 0.055 19.068 19.000 0.021 0.000 1.047 75 A HN 0.738 nan 8.150 nan 0.000 0.487 76 L N 1.540 122.764 121.223 0.001 0.000 2.578 76 L HA 0.138 4.478 4.340 0.001 0.000 0.279 76 L C -0.182 176.595 176.870 -0.155 0.000 1.227 76 L CA 1.393 56.098 54.840 -0.225 0.000 0.900 76 L CB -0.929 40.844 42.059 -0.478 0.000 1.144 76 L HN 0.766 nan 8.230 nan 0.000 0.496 77 Y N 1.414 121.793 120.300 0.132 0.000 4.841 77 Y HA -0.257 4.293 4.550 0.001 0.000 0.242 77 Y C 0.488 176.460 175.900 0.119 0.000 1.002 77 Y CA 0.392 58.542 58.100 0.083 0.000 2.011 77 Y CB -2.871 35.588 38.460 -0.001 0.000 1.554 77 Y HN 0.629 nan 8.280 nan 0.000 0.618 78 D N 2.210 122.786 120.400 0.292 0.000 2.458 78 D HA 0.268 4.908 4.640 0.001 0.000 0.243 78 D C 0.401 176.942 176.300 0.401 0.000 1.146 78 D CA 0.680 54.870 54.000 0.317 0.000 0.877 78 D CB 0.469 41.472 40.800 0.339 0.000 1.176 78 D HN 0.403 nan 8.370 nan 0.000 0.461 79 Q N 0.395 120.429 119.800 0.390 0.000 2.394 79 Q HA 0.807 5.148 4.340 0.001 0.000 0.273 79 Q C -1.196 175.118 176.000 0.524 0.000 1.089 79 Q CA -1.157 54.900 55.803 0.424 0.000 0.812 79 Q CB 2.573 31.492 28.738 0.302 0.000 1.353 79 Q HN 0.446 nan 8.270 nan 0.000 0.438 80 A N 0.690 123.884 122.820 0.624 0.000 2.513 80 A HA 0.905 5.225 4.320 0.001 0.000 0.296 80 A C -0.514 177.474 177.584 0.673 0.000 1.052 80 A CA 0.247 52.655 52.037 0.618 0.000 0.714 80 A CB 1.569 20.877 19.000 0.513 0.000 1.279 80 A HN 0.860 nan 8.150 nan 0.000 0.397 81 G N 0.449 109.635 108.800 0.645 0.000 2.600 81 G HA2 0.579 4.540 3.960 0.001 0.000 0.103 81 G HA3 0.579 4.540 3.960 0.001 0.000 0.103 81 G C -1.174 174.009 174.900 0.472 0.000 1.090 81 G CA 0.464 45.923 45.100 0.598 0.000 1.090 81 G HN 2.002 nan 8.290 nan 0.000 0.500 82 I N -1.903 118.924 120.570 0.429 0.000 2.957 82 I HA 0.956 5.127 4.170 0.001 0.000 0.310 82 I C -1.066 175.268 176.117 0.361 0.000 1.063 82 I CA -1.697 59.826 61.300 0.370 0.000 1.033 82 I CB 2.098 40.360 38.000 0.437 0.000 1.230 82 I HN 0.576 nan 8.210 nan 0.000 0.447 83 F N 3.609 123.608 119.950 0.081 0.000 2.601 83 F HA 0.805 5.332 4.527 0.001 0.000 0.309 83 F C -1.557 174.274 175.800 0.053 0.000 1.089 83 F CA -0.755 57.267 58.000 0.037 0.000 0.940 83 F CB 1.853 40.807 39.000 -0.077 0.000 1.273 83 F HN 0.416 nan 8.300 nan 0.000 0.450 84 I N 4.712 125.084 120.570 -0.330 0.000 2.476 84 I HA 0.489 4.659 4.170 0.001 0.000 0.281 84 I C -0.112 176.008 176.117 0.006 0.000 1.040 84 I CA -0.631 60.640 61.300 -0.049 0.000 1.094 84 I CB 1.666 39.686 38.000 0.034 0.000 1.219 84 I HN 0.729 nan 8.210 nan 0.000 0.450 85 G N 2.709 111.713 108.800 0.340 0.000 2.400 85 G HA2 0.591 4.551 3.960 0.001 0.000 0.333 85 G HA3 0.591 4.551 3.960 0.001 0.000 0.333 85 G C 0.320 175.602 174.900 0.637 0.000 1.143 85 G CA -0.193 45.223 45.100 0.526 0.000 0.914 85 G HN 0.711 nan 8.290 nan 0.000 0.480 86 G N -0.383 108.732 108.800 0.526 0.000 2.868 86 G HA2 0.465 4.426 3.960 0.001 0.000 0.201 86 G HA3 0.465 4.426 3.960 0.001 0.000 0.201 86 G C 0.622 175.670 174.900 0.246 0.000 1.130 86 G CA 1.160 46.511 45.100 0.419 0.000 0.777 86 G HN 1.159 nan 8.290 nan 0.000 0.680 87 T N -2.859 111.813 114.554 0.197 0.000 2.647 87 T HA 0.432 4.783 4.350 0.001 0.000 0.295 87 T C 0.181 174.996 174.700 0.192 0.000 1.126 87 T CA -0.293 61.882 62.100 0.126 0.000 1.040 87 T CB 1.988 70.878 68.868 0.036 0.000 1.472 87 T HN -0.007 nan 8.240 nan 0.000 0.500 88 E N 0.424 120.621 120.200 -0.004 0.000 2.418 88 E HA 0.020 4.370 4.350 0.001 0.000 0.197 88 E C 0.964 177.714 176.600 0.251 0.000 1.026 88 E CA 1.254 57.562 56.400 -0.154 0.000 0.862 88 E CB -0.037 29.346 29.700 -0.529 0.000 0.799 88 E HN 0.790 nan 8.360 nan 0.000 0.518 89 T N -2.763 111.864 114.554 0.121 0.000 3.200 89 T HA 0.534 4.885 4.350 0.001 0.000 0.284 89 T C 0.131 174.711 174.700 -0.200 0.000 1.009 89 T CA -0.356 61.735 62.100 -0.015 0.000 0.907 89 T CB 0.976 69.811 68.868 -0.056 0.000 1.120 89 T HN 0.036 nan 8.240 nan 0.000 0.534 90 A N 2.010 124.752 122.820 -0.130 0.000 2.679 90 A HA 0.658 4.978 4.320 0.001 0.000 0.288 90 A C -0.849 176.643 177.584 -0.153 0.000 1.160 90 A CA -1.049 50.798 52.037 -0.317 0.000 0.763 90 A CB 0.674 19.488 19.000 -0.310 0.000 1.270 90 A HN 0.594 nan 8.150 nan 0.000 0.417 91 W N 0.858 122.009 121.300 -0.248 0.000 2.895 91 W HA 0.763 5.423 4.660 0.001 0.000 0.377 91 W C -2.220 174.139 176.519 -0.266 0.000 1.191 91 W CA -1.015 56.175 57.345 -0.257 0.000 1.179 91 W CB 0.753 30.045 29.460 -0.280 0.000 1.469 91 W HN 0.376 nan 8.180 nan 0.000 0.577 92 I N 1.942 122.615 120.570 0.172 0.000 2.644 92 I HA 0.303 4.474 4.170 0.001 0.000 0.291 92 I C -0.692 175.457 176.117 0.055 0.000 1.180 92 I CA -0.833 60.583 61.300 0.193 0.000 1.040 92 I CB 2.668 40.799 38.000 0.218 0.000 1.255 92 I HN 0.431 nan 8.210 nan 0.000 0.422 93 K N 4.944 125.512 120.400 0.279 0.000 2.435 93 K HA 0.998 5.318 4.320 0.001 0.000 0.251 93 K C -1.556 175.246 176.600 0.336 0.000 0.954 93 K CA -0.775 55.681 56.287 0.281 0.000 0.820 93 K CB 3.203 35.922 32.500 0.366 0.000 1.292 93 K HN 0.647 nan 8.250 nan 0.000 0.436 94 A N 0.643 123.671 122.820 0.346 0.000 2.594 94 A HA 0.836 5.156 4.320 0.001 0.000 0.296 94 A C -0.540 177.267 177.584 0.370 0.000 1.061 94 A CA -0.104 52.140 52.037 0.346 0.000 0.689 94 A CB 1.490 20.687 19.000 0.328 0.000 1.280 94 A HN 1.286 nan 8.150 nan 0.000 0.406 95 G N 0.156 109.143 108.800 0.313 0.000 2.351 95 G HA2 0.454 4.414 3.960 0.001 0.000 0.279 95 G HA3 0.454 4.414 3.960 0.001 0.000 0.279 95 G C -1.401 173.515 174.900 0.027 0.000 1.297 95 G CA -0.489 44.792 45.100 0.302 0.000 0.886 95 G HN 0.888 nan 8.290 nan 0.000 0.493 96 I N 1.032 121.511 120.570 -0.150 0.000 2.662 96 I HA 0.556 4.726 4.170 0.001 0.000 0.291 96 I C 0.302 176.252 176.117 -0.278 0.000 1.046 96 I CA 0.023 61.020 61.300 -0.506 0.000 1.361 96 I CB 1.359 38.730 38.000 -1.048 0.000 1.429 96 I HN 0.700 nan 8.210 nan 0.000 0.558 97 E N 3.994 124.049 120.200 -0.242 0.000 2.278 97 E HA 0.305 4.655 4.350 0.001 0.000 0.272 97 E C -1.667 174.938 176.600 0.008 0.000 0.890 97 E CA -0.552 55.838 56.400 -0.017 0.000 0.770 97 E CB 1.634 31.436 29.700 0.170 0.000 1.212 97 E HN 0.244 nan 8.360 nan 0.000 0.415 98 F N 3.446 123.311 119.950 -0.140 0.000 2.399 98 F HA 0.366 4.893 4.527 0.001 0.000 0.342 98 F C -0.136 175.631 175.800 -0.055 0.000 1.106 98 F CA 0.152 58.092 58.000 -0.099 0.000 1.196 98 F CB 0.801 39.788 39.000 -0.021 0.000 1.163 98 F HN 0.512 nan 8.300 nan 0.000 0.547 99 N N 1.492 120.058 118.700 -0.224 0.000 2.635 99 N HA 0.166 4.906 4.740 0.001 0.000 0.260 99 N C -1.564 173.813 175.510 -0.222 0.000 1.078 99 N CA -0.876 52.070 53.050 -0.173 0.000 1.012 99 N CB 0.925 39.410 38.487 -0.005 0.000 1.677 99 N HN 0.466 nan 8.380 nan 0.000 0.514 100 D N 1.066 121.367 120.400 -0.165 0.000 2.706 100 D HA -0.217 4.423 4.640 0.001 0.000 0.230 100 D C 1.277 177.470 176.300 -0.179 0.000 1.184 100 D CA 2.379 56.304 54.000 -0.125 0.000 0.628 100 D CB -1.045 39.711 40.800 -0.074 0.000 1.019 100 D HN 1.137 nan 8.370 nan 0.000 0.415 101 G N 0.201 108.840 108.800 -0.268 0.000 5.426 101 G HA2 -0.422 3.539 3.960 0.001 0.000 0.297 101 G HA3 -0.422 3.539 3.960 0.001 0.000 0.297 101 G C 0.337 174.812 174.900 -0.707 0.000 1.422 101 G CA 0.677 45.567 45.100 -0.350 0.000 0.938 101 G HN 0.569 nan 8.290 nan 0.000 0.754 102 Q N 4.143 123.697 119.800 -0.410 0.000 2.310 102 Q HA 0.389 4.729 4.340 0.001 0.000 0.315 102 Q C -1.961 173.735 176.000 -0.507 0.000 1.081 102 Q CA -0.004 55.589 55.803 -0.351 0.000 0.981 102 Q CB 0.706 29.336 28.738 -0.181 0.000 1.184 102 Q HN 0.525 nan 8.270 nan 0.000 0.389 103 P HA 0.239 nan 4.420 nan 0.000 0.294 103 P C -1.236 175.985 177.300 -0.132 0.000 1.294 103 P CA -0.492 62.441 63.100 -0.279 0.000 0.827 103 P CB 1.812 33.471 31.700 -0.068 0.000 0.992 104 S N 2.165 117.777 115.700 -0.147 0.000 2.568 104 S HA 0.590 5.061 4.470 0.001 0.000 0.302 104 S C -0.222 174.287 174.600 -0.151 0.000 1.082 104 S CA -0.570 57.585 58.200 -0.074 0.000 1.009 104 S CB 1.089 64.285 63.200 -0.006 0.000 1.069 104 S HN 0.485 nan 8.310 nan 0.000 0.500 105 I N 1.739 122.243 120.570 -0.111 0.000 2.378 105 I HA 0.781 4.951 4.170 0.001 0.000 0.291 105 I C 0.181 176.289 176.117 -0.016 0.000 0.992 105 I CA 0.361 61.546 61.300 -0.190 0.000 1.154 105 I CB 0.728 38.529 38.000 -0.331 0.000 1.315 105 I HN 0.740 nan 8.210 nan 0.000 0.448 106 G N 4.946 113.797 108.800 0.086 0.000 2.682 106 G HA2 0.641 4.602 3.960 0.001 0.000 0.303 106 G HA3 0.641 4.602 3.960 0.001 0.000 0.303 106 G C -1.983 173.091 174.900 0.289 0.000 1.341 106 G CA -0.395 44.828 45.100 0.206 0.000 0.784 106 G HN 0.791 nan 8.290 nan 0.000 0.497 107 C N -0.810 118.706 119.300 0.361 0.000 3.170 107 C HA 0.780 5.241 4.460 0.001 0.000 0.319 107 C C -1.463 173.792 174.990 0.441 0.000 1.260 107 C CA -0.317 58.918 59.018 0.362 0.000 1.374 107 C CB 0.975 28.881 27.740 0.277 0.000 1.739 107 C HN 0.827 nan 8.230 nan 0.000 0.479 108 V N 4.622 124.782 119.914 0.410 0.000 2.525 108 V HA 0.513 4.633 4.120 0.001 0.000 0.299 108 V C -0.502 175.704 176.094 0.187 0.000 1.034 108 V CA -0.412 62.115 62.300 0.380 0.000 0.863 108 V CB 1.715 33.832 31.823 0.490 0.000 0.999 108 V HN 0.760 nan 8.190 nan 0.000 0.423 109 V N 3.980 123.913 119.914 0.033 0.000 2.347 109 V HA 0.454 4.575 4.120 0.001 0.000 0.280 109 V C 0.262 176.139 176.094 -0.362 0.000 1.021 109 V CA -0.183 62.051 62.300 -0.111 0.000 0.847 109 V CB 1.868 33.668 31.823 -0.040 0.000 0.990 109 V HN 0.917 nan 8.190 nan 0.000 0.444 110 T N 4.297 118.442 114.554 -0.682 0.000 2.788 110 T HA 0.307 4.657 4.350 0.001 0.000 0.296 110 T C -0.070 174.209 174.700 -0.700 0.000 1.009 110 T CA -0.332 61.209 62.100 -0.933 0.000 0.949 110 T CB 0.359 68.062 68.868 -1.943 0.000 0.946 110 T HN 0.595 nan 8.240 nan 0.000 0.453 111 N N 3.554 121.966 118.700 -0.479 0.000 2.851 111 N HA 0.265 5.006 4.740 0.001 0.000 0.248 111 N C 0.551 175.883 175.510 -0.297 0.000 1.221 111 N CA -0.500 52.327 53.050 -0.371 0.000 0.847 111 N CB -0.450 37.864 38.487 -0.288 0.000 1.150 111 N HN 0.790 nan 8.380 nan 0.000 0.507 112 N N 1.057 119.579 118.700 -0.296 0.000 2.649 112 N HA -0.258 4.482 4.740 0.001 0.000 0.214 112 N C -0.926 174.448 175.510 -0.226 0.000 1.042 112 N CA 1.468 54.392 53.050 -0.210 0.000 1.906 112 N CB -0.892 37.502 38.487 -0.155 0.000 0.898 112 N HN 0.572 nan 8.380 nan 0.000 0.532 113 N N -0.439 118.096 118.700 -0.275 0.000 2.225 113 N HA 0.437 5.177 4.740 0.001 0.000 0.298 113 N C -1.631 173.632 175.510 -0.412 0.000 1.076 113 N CA -0.493 52.383 53.050 -0.291 0.000 0.792 113 N CB 1.997 40.373 38.487 -0.185 0.000 1.498 113 N HN -0.034 nan 8.380 nan 0.000 0.474 114 S N 0.809 116.167 115.700 -0.570 0.000 2.528 114 S HA 0.102 4.572 4.470 0.001 0.000 0.277 114 S C -0.703 173.675 174.600 -0.371 0.000 1.297 114 S CA -0.095 57.678 58.200 -0.711 0.000 1.052 114 S CB 0.422 62.766 63.200 -1.427 0.000 0.917 114 S HN 0.472 nan 8.310 nan 0.000 0.492 115 D N 3.152 123.442 120.400 -0.183 0.000 2.440 115 D HA 0.263 4.903 4.640 0.001 0.000 0.252 115 D C -0.975 175.466 176.300 0.234 0.000 1.180 115 D CA -0.647 53.376 54.000 0.039 0.000 0.894 115 D CB 0.467 41.256 40.800 -0.018 0.000 1.111 115 D HN 0.598 nan 8.370 nan 0.000 0.544 116 W N 3.608 124.994 121.300 0.143 0.000 2.627 116 W HA 0.677 5.338 4.660 0.001 0.000 0.339 116 W C -1.306 175.317 176.519 0.173 0.000 1.058 116 W CA -1.161 56.315 57.345 0.219 0.000 1.223 116 W CB 0.636 30.352 29.460 0.426 0.000 1.389 116 W HN 0.269 nan 8.180 nan 0.000 0.541 117 S N 2.204 117.977 115.700 0.122 0.000 2.566 117 S HA 0.777 5.247 4.470 0.001 0.000 0.298 117 S C -0.786 173.706 174.600 -0.181 0.000 1.083 117 S CA -0.562 57.556 58.200 -0.136 0.000 0.978 117 S CB 2.529 65.732 63.200 0.005 0.000 1.073 117 S HN 0.720 nan 8.310 nan 0.000 0.491 118 T N -0.145 114.219 114.554 -0.316 0.000 2.787 118 T HA 0.862 5.212 4.350 0.001 0.000 0.297 118 T C -0.376 174.247 174.700 -0.129 0.000 1.221 118 T CA 0.158 62.125 62.100 -0.221 0.000 1.006 118 T CB 1.216 69.799 68.868 -0.476 0.000 1.328 118 T HN 1.680 nan 8.240 nan 0.000 0.509 119 G N 0.566 109.327 108.800 -0.064 0.000 2.342 119 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 119 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 119 G C -1.745 173.146 174.900 -0.015 0.000 1.313 119 G CA -0.935 44.142 45.100 -0.037 0.000 0.830 119 G HN 0.849 nan 8.290 nan 0.000 0.506 120 L N 0.335 121.555 121.223 -0.005 0.000 2.453 120 L HA 0.409 4.750 4.340 0.001 0.000 0.272 120 L C -0.377 176.509 176.870 0.026 0.000 1.182 120 L CA -0.187 54.655 54.840 0.002 0.000 0.858 120 L CB 0.538 42.591 42.059 -0.010 0.000 1.120 120 L HN 0.444 nan 8.230 nan 0.000 0.474 121 F N 5.794 125.662 119.950 -0.137 0.000 2.427 121 F HA 0.456 4.984 4.527 0.001 0.000 0.348 121 F C -1.559 174.190 175.800 -0.085 0.000 1.125 121 F CA -1.989 55.898 58.000 -0.188 0.000 0.989 121 F CB 1.174 40.004 39.000 -0.283 0.000 1.165 121 F HN 0.294 nan 8.300 nan 0.000 0.442 122 P HA 0.163 nan 4.420 nan 0.000 0.220 122 P C 0.852 177.802 177.300 -0.583 0.000 1.154 122 P CA 0.553 63.378 63.100 -0.459 0.000 0.830 122 P CB 0.139 31.690 31.700 -0.248 0.000 0.803 123 G N 1.103 109.255 108.800 -1.081 0.000 2.418 123 G HA2 -0.052 3.909 3.960 0.001 0.000 0.276 123 G HA3 -0.052 3.909 3.960 0.001 0.000 0.276 123 G C -0.035 174.832 174.900 -0.054 0.000 1.442 123 G CA -0.256 44.537 45.100 -0.510 0.000 1.066 123 G HN 0.257 nan 8.290 nan 0.000 0.553 124 N N 1.116 119.987 118.700 0.285 0.000 2.415 124 N HA 0.203 4.943 4.740 0.001 0.000 0.246 124 N C -0.951 174.900 175.510 0.568 0.000 1.078 124 N CA -2.255 51.012 53.050 0.361 0.000 0.942 124 N CB 1.511 40.154 38.487 0.260 0.000 1.140 124 N HN 0.028 nan 8.380 nan 0.000 0.501 125 P HA -0.104 nan 4.420 nan 0.000 0.220 125 P C 0.761 178.341 177.300 0.466 0.000 1.144 125 P CA 1.038 64.349 63.100 0.352 0.000 0.800 125 P CB 0.131 32.029 31.700 0.331 0.000 0.772 126 G N -1.470 107.549 108.800 0.365 0.000 3.284 126 G HA2 0.053 4.013 3.960 0.001 0.000 0.236 126 G HA3 0.053 4.013 3.960 0.001 0.000 0.236 126 G C -0.318 174.670 174.900 0.148 0.000 1.158 126 G CA 0.077 45.319 45.100 0.237 0.000 0.774 126 G HN 0.174 nan 8.290 nan 0.000 0.545 127 D N -0.273 120.277 120.400 0.251 0.000 2.362 127 D HA 0.249 4.890 4.640 0.001 0.000 0.228 127 D C -0.880 175.507 176.300 0.145 0.000 1.326 127 D CA -0.606 53.410 54.000 0.028 0.000 0.927 127 D CB 0.212 41.002 40.800 -0.017 0.000 1.501 127 D HN 0.106 nan 8.370 nan 0.000 0.519 128 F N -0.042 119.828 119.950 -0.134 0.000 2.692 128 F HA 0.828 5.356 4.527 0.001 0.000 0.320 128 F C -1.008 174.775 175.800 -0.028 0.000 1.123 128 F CA -0.954 57.107 58.000 0.101 0.000 0.961 128 F CB 1.389 40.588 39.000 0.332 0.000 1.383 128 F HN -0.027 nan 8.300 nan 0.000 0.483 132 V N 2.941 123.008 119.914 0.255 0.000 2.588 132 V HA 0.560 4.681 4.120 0.001 0.000 0.304 132 V C -0.450 175.708 176.094 0.107 0.000 1.042 132 V CA -0.583 61.853 62.300 0.226 0.000 0.877 132 V CB 2.205 34.229 31.823 0.335 0.000 0.996 132 V HN 0.796 nan 8.190 nan 0.000 0.425 133 T N 2.827 117.359 114.554 -0.036 0.000 2.812 133 T HA 0.432 4.782 4.350 0.001 0.000 0.282 133 T C -0.268 174.230 174.700 -0.336 0.000 0.990 133 T CA -0.425 61.568 62.100 -0.179 0.000 0.960 133 T CB 1.464 70.262 68.868 -0.116 0.000 0.948 133 T HN 0.627 nan 8.240 nan 0.000 0.438 134 S N 3.748 119.047 115.700 -0.668 0.000 2.653 134 S HA 0.468 4.938 4.470 0.001 0.000 0.272 134 S C -0.638 173.653 174.600 -0.515 0.000 1.221 134 S CA -0.924 56.857 58.200 -0.699 0.000 1.149 134 S CB -0.272 62.188 63.200 -1.233 0.000 1.029 134 S HN 0.751 nan 8.310 nan 0.000 0.481 135 K N 2.885 123.117 120.400 -0.281 0.000 2.426 135 K HA 0.794 5.115 4.320 0.001 0.000 0.254 135 K C 0.184 176.714 176.600 -0.116 0.000 0.936 135 K CA -0.571 55.607 56.287 -0.182 0.000 0.801 135 K CB 1.431 33.852 32.500 -0.132 0.000 1.139 135 K HN 0.447 nan 8.250 nan 0.000 0.424 136 S N 1.908 117.556 115.700 -0.087 0.000 4.074 136 S HA -0.186 4.284 4.470 0.001 0.000 0.626 136 S C -0.104 174.479 174.600 -0.029 0.000 1.989 136 S CA 0.989 59.164 58.200 -0.042 0.000 4.158 136 S CB -1.251 61.933 63.200 -0.027 0.000 0.211 136 S HN 0.952 nan 8.310 nan 0.000 0.599 137 D N 1.395 121.801 120.400 0.010 0.000 2.462 137 D HA 0.383 5.023 4.640 0.001 0.000 0.221 137 D C -0.353 175.992 176.300 0.076 0.000 1.173 137 D CA 0.244 54.287 54.000 0.072 0.000 0.831 137 D CB 0.399 41.252 40.800 0.089 0.000 1.001 137 D HN 0.191 nan 8.370 nan 0.000 0.499 138 V N 1.869 121.789 119.914 0.010 0.000 2.539 138 V HA 0.305 4.425 4.120 0.001 0.000 0.292 138 V C 0.131 176.209 176.094 -0.027 0.000 1.045 138 V CA -0.518 61.787 62.300 0.008 0.000 0.945 138 V CB 2.486 34.302 31.823 -0.012 0.000 0.993 138 V HN 0.003 nan 8.190 nan 0.000 0.464 139 I N 4.687 125.268 120.570 0.019 0.000 2.447 139 I HA 0.515 4.685 4.170 0.001 0.000 0.287 139 I C -0.140 175.996 176.117 0.031 0.000 1.023 139 I CA -0.429 60.875 61.300 0.007 0.000 1.083 139 I CB 1.759 39.820 38.000 0.102 0.000 1.245 139 I HN 0.646 nan 8.210 nan 0.000 0.434 140 R N 7.239 127.747 120.500 0.013 0.000 2.439 140 R HA 0.709 5.049 4.340 0.001 0.000 0.310 140 R C -1.574 174.780 176.300 0.090 0.000 0.955 140 R CA -0.479 55.649 56.100 0.047 0.000 0.853 140 R CB 1.475 31.785 30.300 0.017 0.000 1.171 140 R HN 0.580 nan 8.270 nan 0.000 0.449 141 I N 4.387 125.043 120.570 0.142 0.000 2.406 141 I HA 0.312 4.482 4.170 0.001 0.000 0.290 141 I C -0.380 175.890 176.117 0.254 0.000 0.999 141 I CA -0.707 60.719 61.300 0.211 0.000 1.124 141 I CB 2.095 40.238 38.000 0.238 0.000 1.289 141 I HN 0.587 nan 8.210 nan 0.000 0.441 142 Q N 5.280 125.268 119.800 0.312 0.000 2.484 142 Q HA 0.603 4.943 4.340 0.001 0.000 0.285 142 Q C -1.558 174.780 176.000 0.563 0.000 1.097 142 Q CA -0.874 55.149 55.803 0.367 0.000 0.802 142 Q CB 3.130 32.058 28.738 0.317 0.000 1.444 142 Q HN 0.583 nan 8.270 nan 0.000 0.429 143 Y N -2.335 118.244 120.300 0.466 0.000 2.638 143 Y HA 0.878 5.428 4.550 0.000 0.000 0.339 143 Y C -0.993 175.080 175.900 0.289 0.000 1.084 143 Y CA -1.098 57.301 58.100 0.499 0.000 1.068 143 Y CB 1.959 40.684 38.460 0.442 0.000 1.294 143 Y HN 0.551 nan 8.280 nan 0.000 0.480 144 S N 0.579 116.464 115.700 0.308 0.000 2.541 144 S HA 0.519 4.989 4.470 0.001 0.000 0.271 144 S C -0.299 174.511 174.600 0.350 0.000 1.133 144 S CA -0.502 57.559 58.200 -0.233 0.000 0.876 144 S CB 1.033 63.347 63.200 -1.476 0.000 1.105 144 S HN 1.082 nan 8.310 nan 0.000 0.470 145 I N 0.506 121.191 120.570 0.192 0.000 4.057 145 I HA 0.492 4.662 4.170 0.001 0.000 0.334 145 I C 0.371 176.670 176.117 0.304 0.000 1.308 145 I CA -0.005 61.517 61.300 0.369 0.000 1.125 145 I CB 0.198 38.284 38.000 0.143 0.000 1.034 145 I HN 0.526 nan 8.210 nan 0.000 0.401 146 D N -0.069 120.301 120.400 -0.049 0.000 2.525 146 D HA 0.227 4.867 4.640 0.001 0.000 0.231 146 D C 1.529 177.368 176.300 -0.769 0.000 1.216 146 D CA 0.378 54.268 54.000 -0.183 0.000 0.813 146 D CB 0.403 41.114 40.800 -0.149 0.000 1.108 146 D HN 0.300 nan 8.370 nan 0.000 0.524 147 G N 0.726 108.641 108.800 -1.476 0.000 2.184 147 G HA2 -0.401 3.559 3.960 0.001 0.000 0.264 147 G HA3 -0.401 3.559 3.960 0.001 0.000 0.264 147 G C 0.981 175.411 174.900 -0.782 0.000 0.975 147 G CA 0.934 44.941 45.100 -1.821 0.000 0.642 147 G HN 0.473 nan 8.290 nan 0.000 0.536 148 K N -0.788 119.232 120.400 -0.634 0.000 2.380 148 K HA 0.132 4.453 4.320 0.001 0.000 0.200 148 K C 0.348 176.787 176.600 -0.268 0.000 1.201 148 K CA 0.277 56.401 56.287 -0.273 0.000 0.916 148 K CB 0.351 32.738 32.500 -0.188 0.000 1.187 148 K HN 0.283 nan 8.250 nan 0.000 0.498 149 N N 0.379 118.794 118.700 -0.474 0.000 2.421 149 N HA 0.180 4.920 4.740 0.001 0.000 0.285 149 N C -1.557 173.582 175.510 -0.618 0.000 1.027 149 N CA -0.468 52.376 53.050 -0.344 0.000 0.918 149 N CB 0.679 39.031 38.487 -0.226 0.000 1.152 149 N HN 0.100 nan 8.380 nan 0.000 0.485 150 W N 3.673 124.896 121.300 -0.127 0.000 2.416 150 W HA 0.352 5.013 4.660 0.001 0.000 0.294 150 W C -2.154 174.260 176.519 -0.174 0.000 0.966 150 W CA -1.704 55.557 57.345 -0.139 0.000 1.686 150 W CB 0.281 29.702 29.460 -0.065 0.000 1.612 150 W HN 0.311 nan 8.180 nan 0.000 0.420 151 P HA 0.025 nan 4.420 nan 0.000 0.269 151 P C -0.267 177.001 177.300 -0.054 0.000 1.215 151 P CA -0.228 62.766 63.100 -0.176 0.000 0.780 151 P CB 1.525 33.018 31.700 -0.344 0.000 0.898 152 L N 2.812 124.064 121.223 0.048 0.000 2.439 152 L HA 0.087 4.427 4.340 0.001 0.000 0.269 152 L C 0.969 177.953 176.870 0.189 0.000 1.179 152 L CA 0.301 55.212 54.840 0.118 0.000 0.828 152 L CB 0.210 42.324 42.059 0.092 0.000 1.106 152 L HN 0.322 nan 8.230 nan 0.000 0.467 153 L N 2.713 124.079 121.223 0.238 0.000 2.586 153 L HA 0.498 4.839 4.340 0.001 0.000 0.204 153 L C 0.001 176.990 176.870 0.198 0.000 1.053 153 L CA 0.354 55.363 54.840 0.283 0.000 0.856 153 L CB 0.056 42.344 42.059 0.382 0.000 1.192 153 L HN 0.792 nan 8.230 nan 0.000 0.484 154 R N -0.412 120.195 120.500 0.179 0.000 2.643 154 R HA 0.646 4.987 4.340 0.001 0.000 0.269 154 R C -2.289 174.081 176.300 0.116 0.000 1.037 154 R CA -0.401 55.783 56.100 0.141 0.000 0.894 154 R CB 1.454 31.849 30.300 0.157 0.000 1.238 154 R HN -0.023 nan 8.270 nan 0.000 0.459 155 L N 5.040 126.316 121.223 0.089 0.000 2.491 155 L HA 0.692 5.032 4.340 0.001 0.000 0.267 155 L C -1.363 175.542 176.870 0.059 0.000 0.971 155 L CA -0.151 54.730 54.840 0.069 0.000 0.857 155 L CB 1.087 43.178 42.059 0.054 0.000 1.226 155 L HN 0.973 nan 8.230 nan 0.000 0.408 156 C N 0.255 119.593 119.300 0.064 0.000 3.311 156 C HA 0.986 5.447 4.460 0.001 0.000 0.366 156 C C 0.192 175.221 174.990 0.066 0.000 1.694 156 C CA -0.021 59.030 59.018 0.056 0.000 1.244 156 C CB 1.602 29.375 27.740 0.056 0.000 2.038 156 C HN 0.900 nan 8.230 nan 0.000 0.436 157 T N -1.667 112.924 114.554 0.062 0.000 2.823 157 T HA 0.435 4.785 4.350 0.001 0.000 0.279 157 T C -0.396 174.387 174.700 0.138 0.000 0.998 157 T CA -0.198 61.955 62.100 0.088 0.000 0.994 157 T CB 1.148 70.046 68.868 0.050 0.000 0.960 157 T HN 1.070 nan 8.240 nan 0.000 0.448 158 W N 5.573 126.855 121.300 -0.031 0.000 2.385 158 W HA 0.106 4.767 4.660 0.001 0.000 0.336 158 W C -1.634 174.866 176.519 -0.032 0.000 1.351 158 W CA -1.646 55.682 57.345 -0.028 0.000 1.295 158 W CB 0.813 30.261 29.460 -0.019 0.000 1.239 158 W HN 0.667 nan 8.180 nan 0.000 0.565 159 P HA 0.083 nan 4.420 nan 0.000 0.245 159 P C 0.701 177.498 177.300 -0.839 0.000 1.203 159 P CA 0.465 63.169 63.100 -0.661 0.000 0.792 159 P CB 0.585 31.949 31.700 -0.560 0.000 0.997 160 G N 0.484 108.312 108.800 -1.621 0.000 2.630 160 G HA2 0.438 4.399 3.960 0.001 0.000 0.223 160 G HA3 0.438 4.399 3.960 0.001 0.000 0.223 160 G C 0.154 174.945 174.900 -0.182 0.000 1.434 160 G CA 0.360 44.966 45.100 -0.824 0.000 1.057 160 G HN 0.276 nan 8.290 nan 0.000 0.570 161 T N -3.196 111.499 114.554 0.235 0.000 2.850 161 T HA 0.380 4.730 4.350 0.001 0.000 0.269 161 T C 1.548 176.472 174.700 0.374 0.000 1.075 161 T CA -0.429 61.824 62.100 0.255 0.000 0.987 161 T CB 0.890 69.846 68.868 0.147 0.000 1.889 161 T HN 0.155 nan 8.240 nan 0.000 0.584 162 R N 0.991 121.618 120.500 0.212 0.000 2.070 162 R HA 0.131 4.472 4.340 0.001 0.000 0.233 162 R C 0.620 177.005 176.300 0.140 0.000 1.137 162 R CA 1.155 57.344 56.100 0.150 0.000 0.945 162 R CB -0.875 29.482 30.300 0.094 0.000 0.845 162 R HN 0.601 nan 8.270 nan 0.000 0.430 163 K N 2.161 122.655 120.400 0.156 0.000 2.378 163 K HA 0.079 4.400 4.320 0.001 0.000 0.288 163 K C -0.225 176.495 176.600 0.201 0.000 1.057 163 K CA 0.368 56.739 56.287 0.140 0.000 0.971 163 K CB 0.495 33.076 32.500 0.136 0.000 0.975 163 K HN 0.056 nan 8.250 nan 0.000 0.475 164 R N 2.681 123.236 120.500 0.091 0.000 2.534 164 R HA 0.286 4.626 4.340 0.001 0.000 0.301 164 R C -0.928 175.384 176.300 0.019 0.000 0.961 164 R CA -0.785 55.340 56.100 0.042 0.000 0.871 164 R CB 1.215 31.357 30.300 -0.264 0.000 1.170 164 R HN 0.421 nan 8.270 nan 0.000 0.446 165 F N 4.048 123.992 119.950 -0.009 0.000 2.391 165 F HA 0.397 4.924 4.527 0.000 0.000 0.359 165 F C -0.585 175.122 175.800 -0.155 0.000 1.122 165 F CA -1.049 56.912 58.000 -0.064 0.000 1.120 165 F CB 0.646 39.690 39.000 0.072 0.000 1.142 165 F HN 0.399 nan 8.300 nan 0.000 0.483 166 I N 5.971 126.102 120.570 -0.733 0.000 2.404 166 I HA 0.859 5.029 4.170 0.001 0.000 0.293 166 I C -0.294 175.241 176.117 -0.970 0.000 0.992 166 I CA -0.142 60.689 61.300 -0.780 0.000 1.149 166 I CB 1.126 38.422 38.000 -1.173 0.000 1.315 166 I HN 0.654 nan 8.210 nan 0.000 0.446 167 G N 5.513 113.877 108.800 -0.727 0.000 2.488 167 G HA2 0.524 4.484 3.960 0.001 0.000 0.301 167 G HA3 0.524 4.484 3.960 0.001 0.000 0.301 167 G C -1.117 173.665 174.900 -0.197 0.000 1.339 167 G CA -0.105 44.656 45.100 -0.565 0.000 0.803 167 G HN 0.957 nan 8.290 nan 0.000 0.482 171 C N 3.222 122.626 119.300 0.173 0.000 2.626 171 C HA 0.832 5.292 4.460 0.001 0.000 0.310 171 C C 0.214 175.241 174.990 0.061 0.000 1.191 171 C CA -0.277 58.761 59.018 0.034 0.000 1.517 171 C CB 1.966 29.724 27.740 0.030 0.000 2.102 171 C HN 0.903 nan 8.230 nan 0.000 0.479 172 S N 2.396 118.086 115.700 -0.017 0.000 2.112 172 S HA 0.262 4.732 4.470 0.001 0.000 0.151 172 S C -2.094 172.482 174.600 -0.040 0.000 1.723 172 S CA -0.426 57.779 58.200 0.008 0.000 1.263 172 S CB 0.700 63.904 63.200 0.008 0.000 1.194 172 S HN 0.599 nan 8.310 nan 0.000 0.419 173 P HA -0.071 nan 4.420 nan 0.000 0.216 173 P C 0.996 178.279 177.300 -0.028 0.000 1.150 173 P CA 1.123 64.184 63.100 -0.065 0.000 0.837 173 P CB 0.252 31.943 31.700 -0.014 0.000 0.786 174 K N -1.156 119.275 120.400 0.050 0.000 2.402 174 K HA 0.212 4.532 4.320 0.001 0.000 0.204 174 K C 1.055 177.661 176.600 0.010 0.000 1.056 174 K CA 0.147 56.458 56.287 0.040 0.000 1.069 174 K CB 1.116 33.670 32.500 0.089 0.000 0.888 174 K HN 0.344 nan 8.250 nan 0.000 0.546 175 R N -0.825 119.676 120.500 0.001 0.000 3.145 175 R HA 0.498 4.838 4.340 0.001 0.000 0.253 175 R C -1.054 175.238 176.300 -0.014 0.000 1.289 175 R CA -0.953 55.144 56.100 -0.006 0.000 1.030 175 R CB 1.151 31.452 30.300 0.001 0.000 1.387 175 R HN -0.161 nan 8.270 nan 0.000 0.466 176 K N -1.174 119.221 120.400 -0.008 0.000 2.546 176 K HA 0.412 4.733 4.320 0.001 0.000 0.264 176 K C -0.445 176.156 176.600 0.001 0.000 0.937 176 K CA -0.018 56.269 56.287 -0.000 0.000 0.833 176 K CB 2.002 34.501 32.500 -0.002 0.000 1.378 176 K HN 0.893 nan 8.250 nan 0.000 0.432 177 G N 1.830 110.639 108.800 0.014 0.000 2.176 177 G HA2 -0.215 3.746 3.960 0.001 0.000 0.232 177 G HA3 -0.215 3.746 3.960 0.001 0.000 0.232 177 G C -0.360 174.521 174.900 -0.031 0.000 0.986 177 G CA 0.115 45.214 45.100 -0.002 0.000 0.643 177 G HN 0.503 nan 8.290 nan 0.000 0.522 178 L N 2.349 123.556 121.223 -0.027 0.000 2.562 178 L HA 0.620 4.961 4.340 0.001 0.000 0.271 178 L C 0.597 177.422 176.870 -0.076 0.000 1.167 178 L CA 0.572 55.367 54.840 -0.074 0.000 0.917 178 L CB 0.919 42.950 42.059 -0.046 0.000 1.187 178 L HN 0.259 nan 8.230 nan 0.000 0.482 179 S N 4.619 120.239 115.700 -0.132 0.000 2.422 179 S HA 0.813 5.283 4.470 0.001 0.000 0.298 179 S C -0.269 174.209 174.600 -0.203 0.000 1.118 179 S CA -0.249 57.876 58.200 -0.124 0.000 1.083 179 S CB 0.350 63.476 63.200 -0.123 0.000 0.971 179 S HN 0.994 nan 8.310 nan 0.000 0.478 180 A N 4.385 127.101 122.820 -0.173 0.000 2.318 180 A HA 0.605 4.926 4.320 0.001 0.000 0.317 180 A C -0.370 176.921 177.584 -0.488 0.000 1.159 180 A CA -0.699 51.114 52.037 -0.373 0.000 0.799 180 A CB 0.876 19.696 19.000 -0.299 0.000 1.194 180 A HN 0.817 nan 8.150 nan 0.000 0.479 181 E N 2.350 122.192 120.200 -0.597 0.000 2.156 181 E HA 0.564 4.914 4.350 0.001 0.000 0.279 181 E C -1.743 174.442 176.600 -0.691 0.000 0.965 181 E CA -0.347 55.779 56.400 -0.457 0.000 0.789 181 E CB 0.711 30.250 29.700 -0.268 0.000 1.098 181 E HN 0.476 nan 8.360 nan 0.000 0.397 182 F N 2.648 122.562 119.950 -0.060 0.000 2.449 182 F HA 0.334 4.861 4.527 0.000 0.000 0.342 182 F C 0.527 176.290 175.800 -0.061 0.000 1.127 182 F CA -0.403 57.559 58.000 -0.063 0.000 0.975 182 F CB 1.958 40.965 39.000 0.011 0.000 1.146 182 F HN 0.331 nan 8.300 nan 0.000 0.444 183 T N -1.915 112.660 114.554 0.035 0.000 2.831 183 T HA 0.455 4.806 4.350 0.001 0.000 0.287 183 T C -0.183 174.532 174.700 0.026 0.000 1.070 183 T CA -1.103 61.008 62.100 0.018 0.000 1.010 183 T CB 1.560 70.410 68.868 -0.030 0.000 1.264 183 T HN 0.603 nan 8.240 nan 0.000 0.532 184 E N -0.056 120.171 120.200 0.044 0.000 2.328 184 E HA -0.164 4.186 4.350 0.001 0.000 0.233 184 E C -0.505 176.115 176.600 0.034 0.000 1.219 184 E CA 0.107 56.552 56.400 0.075 0.000 0.717 184 E CB -1.508 28.294 29.700 0.169 0.000 1.210 184 E HN 0.530 nan 8.360 nan 0.000 0.381 185 I N 0.997 121.565 120.570 -0.004 0.000 2.556 185 I HA 0.161 4.331 4.170 0.001 0.000 0.284 185 I C 0.469 176.530 176.117 -0.094 0.000 1.114 185 I CA 0.216 61.459 61.300 -0.095 0.000 1.418 185 I CB 0.508 38.499 38.000 -0.016 0.000 1.394 185 I HN 0.142 nan 8.210 nan 0.000 0.552 186 L N 7.720 128.823 121.223 -0.199 0.000 2.555 186 L HA 0.407 4.747 4.340 0.001 0.000 0.264 186 L C -1.435 175.395 176.870 -0.067 0.000 0.972 186 L CA -0.630 54.151 54.840 -0.098 0.000 0.876 186 L CB 1.636 43.654 42.059 -0.068 0.000 1.216 186 L HN 0.439 nan 8.230 nan 0.000 0.415 187 L N 4.688 125.942 121.223 0.053 0.000 2.272 187 L HA 0.802 5.143 4.340 0.001 0.000 0.289 187 L C -0.237 176.677 176.870 0.073 0.000 1.032 187 L CA 0.643 55.575 54.840 0.153 0.000 0.810 187 L CB 1.703 43.837 42.059 0.124 0.000 1.205 187 L HN 0.647 nan 8.230 nan 0.000 0.422 188 T N 1.317 115.936 114.554 0.107 0.000 2.665 188 T HA 0.443 4.793 4.350 0.001 0.000 0.303 188 T C -0.691 174.066 174.700 0.095 0.000 1.334 188 T CA 0.117 62.259 62.100 0.069 0.000 1.011 188 T CB 0.844 69.730 68.868 0.029 0.000 1.573 188 T HN 0.795 nan 8.240 nan 0.000 0.492 189 T N 2.395 116.978 114.554 0.048 0.000 2.932 189 T HA 0.444 4.795 4.350 0.001 0.000 0.312 189 T C -2.043 172.664 174.700 0.012 0.000 1.071 189 T CA -0.880 61.240 62.100 0.033 0.000 1.128 189 T CB 0.237 69.110 68.868 0.008 0.000 0.984 189 T HN 0.553 nan 8.240 nan 0.000 0.549 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 190 P CB 0.000 31.643 31.700 -0.095 0.000 0.726