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 1lqv_1_B DATA FIRST_RESID 8 DATA SEQUENCE LQRLHMLQIS YFRDPYHVWY QGNASLGGHL THVLEGPDTN TTIIQLQPLQ DATA SEQUENCE EPESWARTQS GLQSYLLQFH GLVRLVHQER TLAFPLTIRC FLGcELPPEG DATA SEQUENCE SRAHVFFEVA VNGSSFVSFR PERALWQADT QVTSGVVTFT LQQLNAYNRT DATA SEQUENCE RYELREFLED TcVQYVQKHI SAE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.884 176.870 0.024 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.073 42.059 0.023 0.000 0.961 9 Q N 2.176 121.995 119.800 0.033 0.000 2.566 9 Q HA 0.348 4.688 4.340 -0.001 0.000 0.221 9 Q C -0.944 175.089 176.000 0.054 0.000 1.195 9 Q CA -0.209 55.619 55.803 0.042 0.000 0.967 9 Q CB 0.706 29.466 28.738 0.038 0.000 1.337 9 Q HN 0.368 nan 8.270 nan 0.000 0.553 10 R N 0.686 121.213 120.500 0.045 0.000 2.710 10 R HA 0.701 5.041 4.340 -0.001 0.000 0.270 10 R C -1.810 174.519 176.300 0.047 0.000 1.021 10 R CA -1.088 55.041 56.100 0.048 0.000 0.889 10 R CB 1.129 31.417 30.300 -0.020 0.000 1.243 10 R HN 0.220 nan 8.270 nan 0.000 0.464 11 L N 1.341 122.616 121.223 0.087 0.000 2.404 11 L HA 0.507 4.846 4.340 -0.001 0.000 0.272 11 L C -1.466 175.499 176.870 0.159 0.000 0.980 11 L CA -0.179 54.708 54.840 0.079 0.000 0.836 11 L CB 1.747 43.823 42.059 0.028 0.000 1.238 11 L HN 0.770 nan 8.230 nan 0.000 0.408 12 H N 5.103 124.179 119.070 0.010 0.000 2.524 12 H HA 0.700 5.256 4.556 -0.001 0.000 0.353 12 H C -0.970 174.351 175.328 -0.013 0.000 1.136 12 H CA -1.050 55.003 56.048 0.008 0.000 1.193 12 H CB 2.212 32.117 29.762 0.239 0.000 1.558 12 H HN 0.517 nan 8.280 nan 0.000 0.515 13 M N 3.078 122.684 119.600 0.010 0.000 2.393 13 M HA 0.276 4.756 4.480 -0.001 0.000 0.299 13 M C -1.614 174.718 176.300 0.053 0.000 1.103 13 M CA -0.875 54.408 55.300 -0.028 0.000 0.910 13 M CB 2.840 35.335 32.600 -0.175 0.000 1.659 13 M HN 0.258 nan 8.290 nan 0.000 0.445 14 L N 2.749 124.025 121.223 0.088 0.000 2.385 14 L HA 0.549 4.889 4.340 -0.001 0.000 0.273 14 L C -1.298 175.588 176.870 0.027 0.000 0.990 14 L CA 0.065 54.978 54.840 0.122 0.000 0.821 14 L CB 1.971 44.120 42.059 0.150 0.000 1.279 14 L HN 0.756 nan 8.230 nan 0.000 0.412 15 Q N 5.443 125.242 119.800 -0.002 0.000 2.309 15 Q HA 0.562 4.902 4.340 -0.001 0.000 0.270 15 Q C -1.765 174.243 176.000 0.014 0.000 1.023 15 Q CA -0.533 55.251 55.803 -0.031 0.000 0.758 15 Q CB 1.571 30.226 28.738 -0.139 0.000 1.247 15 Q HN 0.749 nan 8.270 nan 0.000 0.455 16 I N 2.327 122.927 120.570 0.051 0.000 2.378 16 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 16 I C -0.522 175.604 176.117 0.016 0.000 0.992 16 I CA -0.582 60.705 61.300 -0.022 0.000 1.154 16 I CB 2.091 40.062 38.000 -0.049 0.000 1.315 16 I HN 0.453 nan 8.210 nan 0.000 0.448 17 S N 5.455 121.133 115.700 -0.036 0.000 2.596 17 S HA 0.504 4.973 4.470 -0.001 0.000 0.318 17 S C -0.995 173.536 174.600 -0.115 0.000 1.097 17 S CA -0.543 57.684 58.200 0.045 0.000 1.080 17 S CB 0.595 64.046 63.200 0.419 0.000 0.991 17 S HN 0.301 nan 8.310 nan 0.000 0.471 18 Y N 2.048 122.315 120.300 -0.054 0.000 2.434 18 Y HA 0.448 4.998 4.550 -0.001 0.000 0.341 18 Y C -0.427 175.406 175.900 -0.111 0.000 0.965 18 Y CA -0.853 57.263 58.100 0.027 0.000 1.205 18 Y CB 0.278 38.774 38.460 0.059 0.000 1.121 18 Y HN 0.539 nan 8.280 nan 0.000 0.507 19 F N 3.537 123.604 119.950 0.194 0.000 2.361 19 F HA 0.361 4.887 4.527 -0.001 0.000 0.364 19 F C 1.274 177.227 175.800 0.255 0.000 1.120 19 F CA -0.850 57.266 58.000 0.193 0.000 1.102 19 F CB 1.145 40.335 39.000 0.317 0.000 1.183 19 F HN 0.496 nan 8.300 nan 0.000 0.476 20 R N 0.273 120.945 120.500 0.288 0.000 2.161 20 R HA 0.143 4.483 4.340 -0.001 0.000 0.213 20 R C -0.685 175.719 176.300 0.174 0.000 1.055 20 R CA 0.819 57.049 56.100 0.216 0.000 0.996 20 R CB -0.412 29.951 30.300 0.104 0.000 0.901 20 R HN 0.621 nan 8.270 nan 0.000 0.456 21 D N -2.264 118.155 120.400 0.032 0.000 2.692 21 D HA 0.204 4.843 4.640 -0.001 0.000 0.303 21 D C -2.573 173.224 176.300 -0.839 0.000 1.278 21 D CA -2.042 51.684 54.000 -0.456 0.000 0.852 21 D CB 1.166 41.917 40.800 -0.082 0.000 1.375 21 D HN -0.350 nan 8.370 nan 0.000 0.453 22 P HA -0.035 nan 4.420 nan 0.000 0.222 22 P C 0.232 177.233 177.300 -0.499 0.000 1.147 22 P CA 1.124 63.605 63.100 -1.031 0.000 0.790 22 P CB -0.097 30.853 31.700 -1.250 0.000 0.780 23 Y N -2.916 117.359 120.300 -0.042 0.000 2.449 23 Y HA 0.193 4.743 4.550 -0.001 0.000 0.254 23 Y C 0.511 176.230 175.900 -0.302 0.000 1.140 23 Y CA -0.128 57.911 58.100 -0.101 0.000 1.272 23 Y CB -0.319 37.972 38.460 -0.282 0.000 1.114 23 Y HN 0.049 nan 8.280 nan 0.000 0.525 24 H N -1.030 118.151 119.070 0.185 0.000 2.679 24 H HA 0.602 5.157 4.556 -0.001 0.000 0.360 24 H C -1.283 173.920 175.328 -0.207 0.000 1.105 24 H CA -1.128 54.938 56.048 0.031 0.000 1.196 24 H CB 2.556 32.350 29.762 0.053 0.000 1.636 24 H HN -0.144 nan 8.280 nan 0.000 0.531 25 V N 3.529 123.227 119.914 -0.360 0.000 2.971 25 V HA 0.424 4.544 4.120 -0.001 0.000 0.309 25 V C -1.706 174.048 176.094 -0.568 0.000 1.130 25 V CA -0.677 61.168 62.300 -0.758 0.000 0.964 25 V CB 2.226 33.082 31.823 -1.613 0.000 1.029 25 V HN 0.843 nan 8.190 nan 0.000 0.427 26 W N 6.599 127.566 121.300 -0.556 0.000 2.532 26 W HA 0.602 5.262 4.660 -0.001 0.000 0.321 26 W C -2.047 174.293 176.519 -0.299 0.000 1.037 26 W CA -0.586 56.559 57.345 -0.334 0.000 1.220 26 W CB 1.885 31.262 29.460 -0.139 0.000 1.361 26 W HN 0.604 nan 8.180 nan 0.000 0.468 27 Y N 3.217 123.359 120.300 -0.264 0.000 2.420 27 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 27 Y C 0.268 176.201 175.900 0.055 0.000 1.094 27 Y CA -0.724 57.336 58.100 -0.065 0.000 1.126 27 Y CB 1.696 40.057 38.460 -0.165 0.000 1.217 27 Y HN 0.339 nan 8.280 nan 0.000 0.462 28 Q N 1.859 121.882 119.800 0.371 0.000 2.269 28 Q HA 0.655 4.994 4.340 -0.001 0.000 0.263 28 Q C -1.318 174.800 176.000 0.197 0.000 0.983 28 Q CA -0.462 55.530 55.803 0.315 0.000 0.777 28 Q CB 1.854 30.858 28.738 0.442 0.000 1.273 28 Q HN 1.003 nan 8.270 nan 0.000 0.440 29 G N 2.645 111.522 108.800 0.129 0.000 2.684 29 G HA2 0.651 4.611 3.960 -0.001 0.000 0.290 29 G HA3 0.651 4.611 3.960 -0.001 0.000 0.290 29 G C -1.653 173.289 174.900 0.071 0.000 1.425 29 G CA -0.658 44.486 45.100 0.074 0.000 0.822 29 G HN 0.726 nan 8.290 nan 0.000 0.482 30 N N -1.205 117.530 118.700 0.059 0.000 3.043 30 N HA 0.639 5.378 4.740 -0.001 0.000 0.243 30 N C -1.115 174.436 175.510 0.069 0.000 1.347 30 N CA -0.431 52.662 53.050 0.072 0.000 0.896 30 N CB 1.768 40.296 38.487 0.068 0.000 1.501 30 N HN 1.149 nan 8.380 nan 0.000 0.504 31 A N 0.125 123.001 122.820 0.093 0.000 2.413 31 A HA 0.831 5.150 4.320 -0.001 0.000 0.307 31 A C -0.981 176.673 177.584 0.116 0.000 1.087 31 A CA -0.586 51.504 52.037 0.089 0.000 0.750 31 A CB 1.568 20.569 19.000 0.002 0.000 1.296 31 A HN 0.555 nan 8.150 nan 0.000 0.423 32 S N 0.188 115.955 115.700 0.112 0.000 2.557 32 S HA 0.589 5.059 4.470 -0.001 0.000 0.291 32 S C -1.310 173.348 174.600 0.096 0.000 1.116 32 S CA -0.375 57.873 58.200 0.080 0.000 0.992 32 S CB 1.355 64.594 63.200 0.064 0.000 1.028 32 S HN 0.840 nan 8.310 nan 0.000 0.484 33 L N 3.032 124.328 121.223 0.122 0.000 2.305 33 L HA 0.717 5.057 4.340 -0.001 0.000 0.284 33 L C 0.785 177.724 176.870 0.114 0.000 1.013 33 L CA 0.665 55.594 54.840 0.148 0.000 0.819 33 L CB 0.478 42.682 42.059 0.242 0.000 1.227 33 L HN 0.928 nan 8.230 nan 0.000 0.417 34 G N 3.426 112.264 108.800 0.063 0.000 2.283 34 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.280 34 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.280 34 G C 1.018 175.948 174.900 0.051 0.000 1.029 34 G CA 0.672 45.800 45.100 0.046 0.000 0.840 34 G HN 2.063 nan 8.290 nan 0.000 0.505 35 G N -1.692 107.126 108.800 0.030 0.000 2.179 35 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.260 35 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.260 35 G C 0.235 175.191 174.900 0.093 0.000 0.977 35 G CA 1.235 46.362 45.100 0.044 0.000 0.641 35 G HN 2.073 nan 8.290 nan 0.000 0.533 36 H N -0.095 118.989 119.070 0.024 0.000 2.467 36 H HA 0.658 5.214 4.556 -0.001 0.000 0.326 36 H C 0.300 175.649 175.328 0.035 0.000 1.094 36 H CA -0.907 55.154 56.048 0.023 0.000 1.253 36 H CB 0.964 30.733 29.762 0.011 0.000 1.439 36 H HN 0.258 nan 8.280 nan 0.000 0.479 37 L N 5.189 126.016 121.223 -0.661 0.000 2.456 37 L HA 0.107 4.446 4.340 -0.001 0.000 0.277 37 L C 0.693 177.264 176.870 -0.498 0.000 1.124 37 L CA 0.490 55.084 54.840 -0.410 0.000 0.880 37 L CB 0.431 42.342 42.059 -0.246 0.000 1.192 37 L HN 1.007 nan 8.230 nan 0.000 0.463 38 T N -0.810 113.626 114.554 -0.196 0.000 2.990 38 T HA 0.236 4.586 4.350 -0.001 0.000 0.250 38 T C 0.270 174.703 174.700 -0.445 0.000 1.041 38 T CA -0.018 61.945 62.100 -0.229 0.000 1.010 38 T CB 0.001 68.798 68.868 -0.117 0.000 1.003 38 T HN 0.579 nan 8.240 nan 0.000 0.499 39 H N -0.432 118.596 119.070 -0.070 0.000 2.930 39 H HA 0.761 5.317 4.556 -0.001 0.000 0.371 39 H C -1.409 173.914 175.328 -0.008 0.000 1.169 39 H CA -0.782 55.241 56.048 -0.040 0.000 1.157 39 H CB 2.248 32.009 29.762 -0.002 0.000 1.789 39 H HN 0.025 nan 8.280 nan 0.000 0.547 40 V N 2.704 122.699 119.914 0.135 0.000 2.709 40 V HA 0.373 4.492 4.120 -0.001 0.000 0.308 40 V C -0.838 175.326 176.094 0.117 0.000 1.062 40 V CA -0.734 61.627 62.300 0.101 0.000 0.901 40 V CB 2.316 34.178 31.823 0.066 0.000 1.003 40 V HN 0.571 nan 8.190 nan 0.000 0.425 41 L N 3.624 124.901 121.223 0.091 0.000 2.385 41 L HA 0.834 5.174 4.340 -0.001 0.000 0.273 41 L C -0.708 176.200 176.870 0.064 0.000 0.990 41 L CA 0.155 55.032 54.840 0.062 0.000 0.821 41 L CB 1.767 43.835 42.059 0.015 0.000 1.279 41 L HN 0.878 nan 8.230 nan 0.000 0.412 42 E N 3.373 123.590 120.200 0.029 0.000 2.378 42 E HA 0.652 5.002 4.350 -0.001 0.000 0.283 42 E C -0.976 175.509 176.600 -0.192 0.000 0.979 42 E CA -0.177 56.220 56.400 -0.005 0.000 0.795 42 E CB 2.101 31.862 29.700 0.101 0.000 1.221 42 E HN 0.975 nan 8.360 nan 0.000 0.428 43 G N 2.405 110.841 108.800 -0.606 0.000 2.347 43 G HA2 0.016 3.976 3.960 -0.001 0.000 0.341 43 G HA3 0.016 3.976 3.960 -0.001 0.000 0.341 43 G C -3.052 171.111 174.900 -1.229 0.000 1.287 43 G CA -0.903 43.560 45.100 -1.061 0.000 0.984 43 G HN 0.372 nan 8.290 nan 0.000 0.526 44 P HA 0.151 nan 4.420 nan 0.000 0.273 44 P C 0.466 177.626 177.300 -0.233 0.000 1.258 44 P CA 0.425 63.256 63.100 -0.449 0.000 0.802 44 P CB 0.296 31.882 31.700 -0.190 0.000 1.040 45 D N -1.864 118.458 120.400 -0.129 0.000 2.339 45 D HA -0.056 4.584 4.640 -0.001 0.000 0.217 45 D C 0.975 177.309 176.300 0.056 0.000 1.050 45 D CA 0.745 54.772 54.000 0.044 0.000 0.856 45 D CB -0.544 40.290 40.800 0.056 0.000 0.922 45 D HN 0.387 nan 8.370 nan 0.000 0.518 46 T N -2.069 112.489 114.554 0.007 0.000 3.031 46 T HA -0.017 4.333 4.350 -0.001 0.000 0.254 46 T C 0.781 175.478 174.700 -0.006 0.000 1.060 46 T CA 0.110 62.219 62.100 0.016 0.000 1.135 46 T CB 0.124 69.013 68.868 0.036 0.000 0.896 46 T HN 0.006 nan 8.240 nan 0.000 0.472 47 N N 0.998 119.671 118.700 -0.044 0.000 2.932 47 N HA 0.199 4.939 4.740 -0.001 0.000 0.242 47 N C -1.931 173.525 175.510 -0.091 0.000 1.351 47 N CA -0.202 52.820 53.050 -0.047 0.000 0.785 47 N CB 1.260 39.729 38.487 -0.031 0.000 1.501 47 N HN 0.124 nan 8.380 nan 0.000 0.584 48 T N 1.992 116.511 114.554 -0.058 0.000 2.733 48 T HA 0.348 4.698 4.350 -0.001 0.000 0.294 48 T C 0.126 174.801 174.700 -0.042 0.000 0.956 48 T CA -0.029 62.032 62.100 -0.064 0.000 0.987 48 T CB 0.654 69.517 68.868 -0.008 0.000 0.920 48 T HN 0.266 nan 8.240 nan 0.000 0.470 49 T N 4.575 119.109 114.554 -0.034 0.000 2.856 49 T HA 0.543 4.893 4.350 -0.001 0.000 0.292 49 T C 0.173 174.903 174.700 0.050 0.000 0.980 49 T CA -0.402 61.708 62.100 0.017 0.000 1.091 49 T CB 0.287 69.173 68.868 0.030 0.000 0.936 49 T HN 0.438 nan 8.240 nan 0.000 0.503 50 I N 4.599 125.233 120.570 0.105 0.000 2.478 50 I HA 0.506 4.675 4.170 -0.001 0.000 0.287 50 I C -0.381 175.976 176.117 0.401 0.000 1.042 50 I CA -0.977 60.442 61.300 0.198 0.000 1.067 50 I CB 1.447 39.520 38.000 0.121 0.000 1.233 50 I HN 0.582 nan 8.210 nan 0.000 0.431 51 I N 3.311 124.090 120.570 0.348 0.000 2.689 51 I HA 0.565 4.735 4.170 -0.001 0.000 0.299 51 I C -0.835 175.280 176.117 -0.005 0.000 1.059 51 I CA -0.799 60.645 61.300 0.241 0.000 1.055 51 I CB 2.136 40.191 38.000 0.091 0.000 1.243 51 I HN 0.602 nan 8.210 nan 0.000 0.425 52 Q N 4.800 124.335 119.800 -0.442 0.000 2.314 52 Q HA 0.480 4.819 4.340 -0.001 0.000 0.259 52 Q C -0.404 175.319 176.000 -0.461 0.000 0.951 52 Q CA -0.805 54.548 55.803 -0.749 0.000 0.909 52 Q CB 2.556 30.579 28.738 -1.193 0.000 1.236 52 Q HN 0.827 nan 8.270 nan 0.000 0.444 53 L N 0.709 121.705 121.223 -0.379 0.000 2.291 53 L HA -0.071 4.268 4.340 -0.001 0.000 0.214 53 L C 0.611 177.377 176.870 -0.172 0.000 1.120 53 L CA 1.125 55.843 54.840 -0.205 0.000 0.799 53 L CB 0.010 41.987 42.059 -0.138 0.000 0.925 53 L HN 0.729 nan 8.230 nan 0.000 0.446 54 Q N -0.028 119.631 119.800 -0.235 0.000 2.377 54 Q HA 0.299 4.638 4.340 -0.001 0.000 0.271 54 Q C -2.231 173.626 176.000 -0.238 0.000 1.077 54 Q CA -1.979 53.721 55.803 -0.173 0.000 0.820 54 Q CB 2.173 30.840 28.738 -0.118 0.000 1.347 54 Q HN -0.171 nan 8.270 nan 0.000 0.444 55 P HA 0.055 nan 4.420 nan 0.000 0.230 55 P C 0.099 177.316 177.300 -0.138 0.000 1.791 55 P CA 0.224 63.219 63.100 -0.175 0.000 1.020 55 P CB -0.018 31.620 31.700 -0.103 0.000 1.977 56 L N -0.176 120.924 121.223 -0.205 0.000 2.046 56 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 56 L C 1.463 178.278 176.870 -0.093 0.000 1.077 56 L CA 1.451 56.163 54.840 -0.213 0.000 0.747 56 L CB -0.349 41.450 42.059 -0.433 0.000 0.896 56 L HN 0.250 nan 8.230 nan 0.000 0.432 57 Q N -0.035 119.732 119.800 -0.056 0.000 2.274 57 Q HA 0.225 4.564 4.340 -0.001 0.000 0.260 57 Q C -0.484 175.588 176.000 0.121 0.000 0.974 57 Q CA -0.823 55.065 55.803 0.141 0.000 0.876 57 Q CB 1.899 30.828 28.738 0.319 0.000 1.297 57 Q HN 0.036 nan 8.270 nan 0.000 0.446 58 E N 1.964 122.249 120.200 0.142 0.000 2.409 58 E HA -0.009 4.341 4.350 -0.001 0.000 0.257 58 E C -1.697 175.007 176.600 0.173 0.000 1.150 58 E CA -1.543 54.926 56.400 0.116 0.000 0.942 58 E CB 0.002 29.757 29.700 0.092 0.000 0.979 58 E HN 0.397 nan 8.360 nan 0.000 0.447 59 P HA -0.195 nan 4.420 nan 0.000 0.214 59 P C 1.280 178.691 177.300 0.185 0.000 1.163 59 P CA 1.512 64.721 63.100 0.183 0.000 0.889 59 P CB 0.230 32.000 31.700 0.117 0.000 0.790 60 E N -0.791 119.486 120.200 0.129 0.000 2.051 60 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 60 E C 2.195 178.861 176.600 0.110 0.000 0.991 60 E CA 1.308 57.766 56.400 0.096 0.000 0.799 60 E CB -0.434 29.309 29.700 0.071 0.000 0.748 60 E HN 0.044 nan 8.360 nan 0.000 0.449 61 S N 0.071 115.861 115.700 0.149 0.000 2.368 61 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 61 S C 1.568 176.312 174.600 0.239 0.000 1.030 61 S CA 1.131 59.436 58.200 0.175 0.000 0.999 61 S CB -0.515 62.802 63.200 0.195 0.000 0.844 61 S HN 0.610 nan 8.310 nan 0.000 0.459 62 W N 1.812 123.164 121.300 0.086 0.000 2.388 62 W HA -0.121 4.539 4.660 -0.001 0.000 0.294 62 W C 2.226 178.785 176.519 0.066 0.000 1.212 62 W CA 1.038 58.436 57.345 0.089 0.000 1.271 62 W CB -0.494 29.014 29.460 0.079 0.000 1.126 62 W HN 0.448 nan 8.180 nan 0.000 0.535 63 A N 1.092 123.871 122.820 -0.068 0.000 1.933 63 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 63 A C 2.002 179.469 177.584 -0.195 0.000 1.175 63 A CA 1.617 53.536 52.037 -0.197 0.000 0.628 63 A CB -0.880 18.093 19.000 -0.046 0.000 0.814 63 A HN 0.348 nan 8.150 nan 0.000 0.444 64 R N -1.147 119.300 120.500 -0.089 0.000 2.092 64 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 64 R C 2.213 178.454 176.300 -0.099 0.000 1.119 64 R CA 1.759 57.823 56.100 -0.060 0.000 0.970 64 R CB -0.468 29.836 30.300 0.007 0.000 0.864 64 R HN 0.531 nan 8.270 nan 0.000 0.440 65 T N 0.581 115.058 114.554 -0.128 0.000 2.777 65 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 65 T C 1.715 176.206 174.700 -0.348 0.000 1.040 65 T CA 1.017 63.027 62.100 -0.150 0.000 1.141 65 T CB -0.042 68.826 68.868 -0.000 0.000 0.868 65 T HN 0.303 nan 8.240 nan 0.000 0.444 66 Q N 0.465 119.882 119.800 -0.638 0.000 2.084 66 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 66 Q C 2.645 178.457 176.000 -0.313 0.000 0.978 66 Q CA 1.426 56.856 55.803 -0.623 0.000 0.844 66 Q CB -0.245 28.051 28.738 -0.737 0.000 0.898 66 Q HN 0.397 nan 8.270 nan 0.000 0.426 67 S N -0.399 115.158 115.700 -0.237 0.000 2.370 67 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 67 S C 1.861 176.400 174.600 -0.102 0.000 1.033 67 S CA 1.400 59.518 58.200 -0.137 0.000 1.011 67 S CB -0.474 62.666 63.200 -0.099 0.000 0.852 67 S HN 0.580 nan 8.310 nan 0.000 0.457 68 G N 1.235 109.975 108.800 -0.100 0.000 2.402 68 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.216 68 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.216 68 G C 1.409 176.260 174.900 -0.082 0.000 1.162 68 G CA 0.751 45.812 45.100 -0.066 0.000 0.777 68 G HN 0.514 nan 8.290 nan 0.000 0.539 69 L N -0.014 121.129 121.223 -0.132 0.000 2.093 69 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 69 L C 3.167 180.001 176.870 -0.061 0.000 1.085 69 L CA 0.857 55.618 54.840 -0.130 0.000 0.755 69 L CB -0.342 41.605 42.059 -0.188 0.000 0.904 69 L HN 0.161 nan 8.230 nan 0.000 0.435 70 Q N -0.417 119.329 119.800 -0.091 0.000 2.119 70 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 70 Q C 2.454 178.430 176.000 -0.040 0.000 0.972 70 Q CA 1.504 57.263 55.803 -0.072 0.000 0.847 70 Q CB -0.260 28.433 28.738 -0.076 0.000 0.903 70 Q HN 0.435 nan 8.270 nan 0.000 0.433 71 S N 0.558 116.241 115.700 -0.029 0.000 2.368 71 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 71 S C 1.714 176.311 174.600 -0.005 0.000 1.029 71 S CA 1.067 59.257 58.200 -0.015 0.000 0.988 71 S CB -0.405 62.787 63.200 -0.013 0.000 0.838 71 S HN 0.477 nan 8.310 nan 0.000 0.462 72 Y N 2.454 122.692 120.300 -0.103 0.000 2.165 72 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 72 Y C 1.806 177.685 175.900 -0.036 0.000 1.155 72 Y CA 1.334 59.374 58.100 -0.099 0.000 1.164 72 Y CB -0.523 37.813 38.460 -0.206 0.000 0.978 72 Y HN 0.137 nan 8.280 nan 0.000 0.513 73 L N -0.283 120.809 121.223 -0.218 0.000 2.046 73 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 73 L C 2.521 179.384 176.870 -0.011 0.000 1.077 73 L CA 1.338 56.012 54.840 -0.277 0.000 0.747 73 L CB -0.671 41.196 42.059 -0.320 0.000 0.896 73 L HN 0.326 nan 8.230 nan 0.000 0.432 74 L N -0.840 120.384 121.223 0.002 0.000 2.083 74 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 74 L C 2.634 179.518 176.870 0.024 0.000 1.083 74 L CA 1.314 56.187 54.840 0.055 0.000 0.752 74 L CB -0.477 41.590 42.059 0.013 0.000 0.899 74 L HN 0.379 nan 8.230 nan 0.000 0.433 75 Q N -0.965 118.807 119.800 -0.046 0.000 2.123 75 Q HA -0.179 4.160 4.340 -0.001 0.000 0.199 75 Q C 2.095 178.054 176.000 -0.069 0.000 0.966 75 Q CA 1.317 57.077 55.803 -0.071 0.000 0.845 75 Q CB -0.125 28.563 28.738 -0.084 0.000 0.907 75 Q HN 0.395 nan 8.270 nan 0.000 0.439 76 F N 0.796 120.577 119.950 -0.281 0.000 2.102 76 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 76 F C 2.217 178.063 175.800 0.077 0.000 1.105 76 F CA 2.001 59.867 58.000 -0.223 0.000 1.239 76 F CB -0.371 38.341 39.000 -0.480 0.000 0.991 76 F HN 0.142 nan 8.300 nan 0.000 0.474 77 H N -0.724 118.413 119.070 0.112 0.000 2.353 77 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 77 H C 2.427 177.742 175.328 -0.022 0.000 1.090 77 H CA 0.919 57.061 56.048 0.158 0.000 1.327 77 H CB -0.604 29.316 29.762 0.264 0.000 1.383 77 H HN 0.444 nan 8.280 nan 0.000 0.508 78 G N 1.063 109.857 108.800 -0.010 0.000 2.440 78 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 78 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 78 G C 1.657 176.495 174.900 -0.104 0.000 1.154 78 G CA 0.860 45.892 45.100 -0.113 0.000 0.767 78 G HN 0.381 nan 8.290 nan 0.000 0.552 79 L N 0.780 121.924 121.223 -0.133 0.000 2.083 79 L HA 0.020 4.360 4.340 -0.001 0.000 0.209 79 L C 2.917 179.693 176.870 -0.156 0.000 1.083 79 L CA 1.309 56.064 54.840 -0.143 0.000 0.752 79 L CB -0.461 41.485 42.059 -0.188 0.000 0.899 79 L HN 0.091 nan 8.230 nan 0.000 0.433 80 V N -0.260 119.498 119.914 -0.261 0.000 2.343 80 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 80 V C 2.752 178.764 176.094 -0.137 0.000 1.051 80 V CA 2.041 64.150 62.300 -0.317 0.000 1.036 80 V CB -0.706 30.727 31.823 -0.649 0.000 0.654 80 V HN 0.488 nan 8.190 nan 0.000 0.451 81 R N -0.379 120.074 120.500 -0.078 0.000 2.081 81 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 81 R C 2.246 178.535 176.300 -0.017 0.000 1.131 81 R CA 1.701 57.757 56.100 -0.073 0.000 0.960 81 R CB -0.360 29.839 30.300 -0.169 0.000 0.856 81 R HN 0.440 nan 8.270 nan 0.000 0.436 82 L N 0.293 121.508 121.223 -0.014 0.000 2.017 82 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 82 L C 2.008 178.928 176.870 0.084 0.000 1.073 82 L CA 1.575 56.440 54.840 0.042 0.000 0.745 82 L CB -0.471 41.636 42.059 0.079 0.000 0.894 82 L HN -0.001 nan 8.230 nan 0.000 0.432 83 V N -0.442 119.548 119.914 0.128 0.000 2.392 83 V HA -0.331 3.788 4.120 -0.001 0.000 0.249 83 V C 2.553 178.638 176.094 -0.014 0.000 1.059 83 V CA 1.985 64.370 62.300 0.142 0.000 1.051 83 V CB -0.969 30.950 31.823 0.159 0.000 0.658 83 V HN 0.705 nan 8.190 nan 0.000 0.455 84 H N 0.505 119.542 119.070 -0.054 0.000 2.326 84 H HA -0.157 4.398 4.556 -0.001 0.000 0.301 84 H C 2.328 177.616 175.328 -0.067 0.000 1.081 84 H CA 2.176 58.211 56.048 -0.023 0.000 1.334 84 H CB -0.141 29.671 29.762 0.083 0.000 1.385 84 H HN 0.454 nan 8.280 nan 0.000 0.504 85 Q N -0.396 119.295 119.800 -0.182 0.000 2.226 85 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 85 Q C 1.756 177.598 176.000 -0.264 0.000 0.975 85 Q CA 1.424 57.090 55.803 -0.228 0.000 0.866 85 Q CB 0.233 28.918 28.738 -0.089 0.000 0.915 85 Q HN 0.603 nan 8.270 nan 0.000 0.440 86 E N -0.674 119.329 120.200 -0.329 0.000 2.307 86 E HA 0.048 4.397 4.350 -0.001 0.000 0.195 86 E C 1.380 177.671 176.600 -0.515 0.000 0.975 86 E CA 0.396 56.508 56.400 -0.480 0.000 0.878 86 E CB 0.615 29.797 29.700 -0.864 0.000 0.845 86 E HN 0.152 nan 8.360 nan 0.000 0.488 87 R N -0.189 120.042 120.500 -0.448 0.000 2.556 87 R HA 0.145 4.485 4.340 -0.001 0.000 0.276 87 R C -0.454 175.734 176.300 -0.187 0.000 0.931 87 R CA 0.165 56.078 56.100 -0.311 0.000 1.061 87 R CB 0.799 30.921 30.300 -0.296 0.000 1.432 87 R HN -0.048 nan 8.270 nan 0.000 0.547 88 T N 1.618 116.045 114.554 -0.211 0.000 0.618 88 T HA -0.129 4.221 4.350 -0.001 0.000 0.766 88 T C -0.421 174.315 174.700 0.060 0.000 0.991 88 T CA 0.250 62.282 62.100 -0.113 0.000 4.037 88 T CB -0.663 68.157 68.868 -0.080 0.000 2.281 88 T HN 0.089 nan 8.240 nan 0.000 0.395 89 L N 1.655 123.062 121.223 0.308 0.000 2.330 89 L HA 0.809 5.149 4.340 -0.001 0.000 0.271 89 L C 0.704 177.516 176.870 -0.097 0.000 1.013 89 L CA -1.223 53.594 54.840 -0.038 0.000 0.816 89 L CB 1.741 43.593 42.059 -0.345 0.000 1.287 89 L HN 0.858 nan 8.230 nan 0.000 0.435 90 A N 2.222 124.887 122.820 -0.259 0.000 2.279 90 A HA 0.631 4.951 4.320 -0.001 0.000 0.306 90 A C -0.912 176.453 177.584 -0.366 0.000 1.300 90 A CA -0.196 51.741 52.037 -0.167 0.000 0.925 90 A CB -0.290 18.652 19.000 -0.097 0.000 1.152 90 A HN 0.443 nan 8.150 nan 0.000 0.544 91 F N 2.430 122.355 119.950 -0.042 0.000 2.397 91 F HA 0.523 5.050 4.527 -0.001 0.000 0.331 91 F C -1.584 174.220 175.800 0.007 0.000 1.090 91 F CA -1.764 56.218 58.000 -0.030 0.000 1.065 91 F CB 0.836 39.801 39.000 -0.057 0.000 1.184 91 F HN 0.416 nan 8.300 nan 0.000 0.499 92 P HA 0.474 nan 4.420 nan 0.000 0.274 92 P C -1.502 175.848 177.300 0.083 0.000 1.231 92 P CA -0.437 62.802 63.100 0.231 0.000 0.790 92 P CB 0.707 32.515 31.700 0.180 0.000 0.951 93 L N -1.729 119.560 121.223 0.109 0.000 2.415 93 L HA 0.830 5.169 4.340 -0.001 0.000 0.256 93 L C -0.733 176.213 176.870 0.126 0.000 1.010 93 L CA -0.449 54.382 54.840 -0.015 0.000 0.826 93 L CB 1.610 43.495 42.059 -0.291 0.000 1.405 93 L HN 0.115 nan 8.230 nan 0.000 0.410 94 T N 2.362 116.938 114.554 0.037 0.000 2.812 94 T HA 0.743 5.092 4.350 -0.001 0.000 0.282 94 T C -0.412 174.286 174.700 -0.004 0.000 0.990 94 T CA -0.090 62.007 62.100 -0.005 0.000 0.960 94 T CB 1.033 69.836 68.868 -0.109 0.000 0.948 94 T HN 0.536 nan 8.240 nan 0.000 0.438 95 I N 2.754 123.379 120.570 0.092 0.000 2.441 95 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 95 I C 0.202 176.400 176.117 0.135 0.000 0.994 95 I CA -0.934 60.458 61.300 0.154 0.000 1.144 95 I CB 1.871 40.096 38.000 0.374 0.000 1.314 95 I HN 0.295 nan 8.210 nan 0.000 0.445 96 R N 5.553 126.132 120.500 0.132 0.000 2.393 96 R HA 0.600 4.940 4.340 -0.001 0.000 0.315 96 R C -1.709 174.715 176.300 0.207 0.000 0.952 96 R CA -0.327 55.845 56.100 0.120 0.000 0.842 96 R CB 1.374 31.721 30.300 0.079 0.000 1.163 96 R HN 0.704 nan 8.270 nan 0.000 0.450 97 C N 5.317 124.717 119.300 0.167 0.000 2.322 97 C HA 0.508 4.967 4.460 -0.001 0.000 0.324 97 C C -0.894 174.135 174.990 0.065 0.000 1.284 97 C CA -0.731 58.382 59.018 0.158 0.000 1.606 97 C CB 0.243 28.046 27.740 0.106 0.000 2.251 97 C HN 0.733 nan 8.230 nan 0.000 0.502 98 F N 6.176 126.067 119.950 -0.099 0.000 2.477 98 F HA 0.835 5.362 4.527 -0.001 0.000 0.335 98 F C -0.621 175.064 175.800 -0.192 0.000 1.130 98 F CA -1.229 56.728 58.000 -0.071 0.000 0.948 98 F CB 0.682 39.736 39.000 0.090 0.000 1.154 98 F HN 0.632 nan 8.300 nan 0.000 0.439 99 L N 3.746 124.474 121.223 -0.824 0.000 2.479 99 L HA 1.159 5.498 4.340 -0.001 0.000 0.255 99 L C -0.577 175.423 176.870 -1.451 0.000 1.026 99 L CA -0.730 53.357 54.840 -1.254 0.000 0.842 99 L CB 1.958 43.321 42.059 -1.161 0.000 1.444 99 L HN 0.881 nan 8.230 nan 0.000 0.409 100 G N -0.775 107.018 108.800 -1.678 0.000 2.317 100 G HA2 0.497 4.456 3.960 -0.001 0.000 0.293 100 G HA3 0.497 4.456 3.960 -0.001 0.000 0.293 100 G C -1.578 172.894 174.900 -0.713 0.000 1.287 100 G CA -0.135 44.368 45.100 -0.996 0.000 0.850 100 G HN 1.578 nan 8.290 nan 0.000 0.515 101 c N -1.420 117.052 118.600 -0.213 0.000 2.888 101 c HA 0.951 5.520 4.570 -0.001 0.000 0.308 101 c C -0.810 173.360 174.090 0.133 0.000 1.213 101 c CA -1.012 55.285 56.329 -0.054 0.000 1.461 101 c CB 1.188 43.633 42.510 -0.108 0.000 1.934 101 c HN 0.987 nan 8.230 nan 0.000 0.474 102 E N 1.148 121.453 120.200 0.174 0.000 2.292 102 E HA 0.550 4.900 4.350 -0.001 0.000 0.272 102 E C -1.513 175.170 176.600 0.139 0.000 0.881 102 E CA -0.472 56.045 56.400 0.195 0.000 0.754 102 E CB 2.228 32.107 29.700 0.299 0.000 1.201 102 E HN 0.673 nan 8.360 nan 0.000 0.425 103 L N 4.373 125.654 121.223 0.096 0.000 2.272 103 L HA 0.383 4.723 4.340 -0.001 0.000 0.284 103 L C -2.274 174.634 176.870 0.062 0.000 1.045 103 L CA -1.885 52.997 54.840 0.070 0.000 0.842 103 L CB 0.613 42.701 42.059 0.048 0.000 1.224 103 L HN 0.235 nan 8.230 nan 0.000 0.430 104 P HA 0.087 nan 4.420 nan 0.000 0.265 104 P C -2.002 175.317 177.300 0.032 0.000 1.193 104 P CA -0.895 62.233 63.100 0.046 0.000 0.765 104 P CB 0.310 32.037 31.700 0.044 0.000 0.823 105 P HA -0.160 nan 4.420 nan 0.000 0.217 105 P C 1.040 178.348 177.300 0.014 0.000 1.150 105 P CA 1.251 64.361 63.100 0.017 0.000 0.832 105 P CB -0.036 31.672 31.700 0.014 0.000 0.787 106 E N -0.944 119.264 120.200 0.014 0.000 2.169 106 E HA -0.154 4.196 4.350 -0.001 0.000 0.202 106 E C 1.451 178.058 176.600 0.011 0.000 1.016 106 E CA 1.390 57.797 56.400 0.011 0.000 0.817 106 E CB -0.783 28.924 29.700 0.011 0.000 0.736 106 E HN 0.318 nan 8.360 nan 0.000 0.462 107 G N 0.470 109.279 108.800 0.015 0.000 2.148 107 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.203 107 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.203 107 G C 0.344 175.253 174.900 0.016 0.000 0.993 107 G CA 0.212 45.320 45.100 0.014 0.000 0.661 107 G HN 0.450 nan 8.290 nan 0.000 0.518 108 S N -0.772 114.940 115.700 0.021 0.000 2.671 108 S HA 0.705 5.175 4.470 -0.001 0.000 0.272 108 S C 0.601 175.220 174.600 0.032 0.000 1.174 108 S CA -0.139 58.075 58.200 0.024 0.000 1.004 108 S CB 1.390 64.604 63.200 0.024 0.000 1.077 108 S HN 0.690 nan 8.310 nan 0.000 0.553 109 R N 0.231 120.752 120.500 0.035 0.000 2.623 109 R HA 0.421 4.760 4.340 -0.001 0.000 0.271 109 R C 0.335 176.672 176.300 0.061 0.000 1.043 109 R CA 0.172 56.296 56.100 0.040 0.000 1.083 109 R CB -0.098 30.224 30.300 0.038 0.000 0.974 109 R HN 0.838 nan 8.270 nan 0.000 0.436 110 A N 2.930 125.783 122.820 0.055 0.000 2.498 110 A HA -0.003 4.317 4.320 -0.001 0.000 0.239 110 A C -0.588 177.062 177.584 0.110 0.000 1.068 110 A CA 0.001 52.084 52.037 0.075 0.000 0.766 110 A CB 0.099 19.125 19.000 0.042 0.000 1.003 110 A HN 0.856 nan 8.150 nan 0.000 0.497 111 H N 1.205 120.317 119.070 0.069 0.000 2.562 111 H HA 0.502 5.057 4.556 -0.001 0.000 0.314 111 H C -0.220 175.195 175.328 0.145 0.000 1.079 111 H CA 0.295 56.401 56.048 0.097 0.000 1.349 111 H CB 0.855 30.681 29.762 0.105 0.000 1.432 111 H HN 0.691 nan 8.280 nan 0.000 0.479 112 V N 3.454 123.142 119.914 -0.377 0.000 3.074 112 V HA 0.815 4.935 4.120 -0.001 0.000 0.314 112 V C -1.150 174.818 176.094 -0.210 0.000 1.117 112 V CA -0.902 61.240 62.300 -0.262 0.000 1.014 112 V CB 1.736 33.473 31.823 -0.144 0.000 1.057 112 V HN 0.777 nan 8.190 nan 0.000 0.438 113 F N 0.121 119.905 119.950 -0.278 0.000 2.693 113 F HA 0.887 5.414 4.527 -0.001 0.000 0.309 113 F C -1.772 173.992 175.800 -0.059 0.000 1.129 113 F CA -1.528 56.370 58.000 -0.170 0.000 0.948 113 F CB 1.789 40.645 39.000 -0.240 0.000 1.315 113 F HN 0.659 nan 8.300 nan 0.000 0.447 114 F N 1.638 121.597 119.950 0.015 0.000 3.152 114 F HA 0.499 5.026 4.527 -0.001 0.000 0.367 114 F C -1.464 174.462 175.800 0.210 0.000 1.272 114 F CA -0.634 57.353 58.000 -0.022 0.000 1.172 114 F CB 1.559 40.455 39.000 -0.174 0.000 1.552 114 F HN 0.672 nan 8.300 nan 0.000 0.616 115 E N 4.326 124.848 120.200 0.538 0.000 2.171 115 E HA 0.688 5.038 4.350 -0.001 0.000 0.271 115 E C -1.322 175.619 176.600 0.569 0.000 0.916 115 E CA -1.018 55.709 56.400 0.544 0.000 0.774 115 E CB 2.991 32.964 29.700 0.456 0.000 1.128 115 E HN 0.273 nan 8.360 nan 0.000 0.403 116 V N 1.964 122.222 119.914 0.574 0.000 2.495 116 V HA 0.708 4.827 4.120 -0.001 0.000 0.298 116 V C -0.402 175.941 176.094 0.415 0.000 1.031 116 V CA -0.656 61.956 62.300 0.519 0.000 0.871 116 V CB 1.525 33.698 31.823 0.583 0.000 0.988 116 V HN 0.791 nan 8.190 nan 0.000 0.432 117 A N 4.320 127.320 122.820 0.300 0.000 2.374 117 A HA 0.935 5.255 4.320 -0.001 0.000 0.317 117 A C -1.074 176.563 177.584 0.088 0.000 1.094 117 A CA -0.621 51.543 52.037 0.212 0.000 0.765 117 A CB 1.957 21.049 19.000 0.154 0.000 1.268 117 A HN 0.656 nan 8.150 nan 0.000 0.438 118 V N 2.397 122.307 119.914 -0.005 0.000 2.531 118 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 118 V C -0.105 175.941 176.094 -0.080 0.000 1.034 118 V CA -0.635 61.567 62.300 -0.163 0.000 0.865 118 V CB 1.320 32.835 31.823 -0.514 0.000 0.995 118 V HN 0.994 nan 8.190 nan 0.000 0.424 119 N N 3.759 122.419 118.700 -0.067 0.000 2.710 119 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 119 N C 1.177 176.688 175.510 0.001 0.000 1.059 119 N CA 1.823 54.854 53.050 -0.030 0.000 0.720 119 N CB -1.023 37.438 38.487 -0.043 0.000 0.983 119 N HN 1.538 nan 8.380 nan 0.000 0.544 120 G N -2.920 105.887 108.800 0.012 0.000 2.179 120 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 120 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 120 G C 0.085 175.013 174.900 0.047 0.000 0.977 120 G CA 0.561 45.678 45.100 0.029 0.000 0.641 120 G HN 0.580 nan 8.290 nan 0.000 0.533 121 S N 0.304 116.040 115.700 0.060 0.000 2.501 121 S HA 0.669 5.139 4.470 -0.001 0.000 0.301 121 S C 0.511 175.197 174.600 0.143 0.000 1.096 121 S CA 0.179 58.432 58.200 0.089 0.000 1.063 121 S CB 1.618 64.870 63.200 0.086 0.000 1.042 121 S HN 1.419 nan 8.310 nan 0.000 0.494 122 S N 2.344 118.135 115.700 0.151 0.000 2.563 122 S HA 0.154 4.624 4.470 -0.001 0.000 0.294 122 S C 0.151 174.919 174.600 0.281 0.000 1.279 122 S CA -0.180 58.141 58.200 0.201 0.000 1.069 122 S CB 0.029 63.322 63.200 0.155 0.000 0.828 122 S HN 0.693 nan 8.310 nan 0.000 0.497 123 F N 3.431 123.453 119.950 0.119 0.000 2.444 123 F HA 0.470 4.996 4.527 -0.001 0.000 0.263 123 F C 0.269 176.148 175.800 0.131 0.000 0.912 123 F CA 0.697 58.758 58.000 0.103 0.000 1.122 123 F CB 0.056 39.111 39.000 0.091 0.000 1.246 123 F HN 0.679 nan 8.300 nan 0.000 0.752 124 V N -0.275 119.781 119.914 0.237 0.000 3.102 124 V HA 0.863 4.983 4.120 -0.001 0.000 0.312 124 V C -1.001 175.347 176.094 0.422 0.000 1.135 124 V CA -0.294 62.118 62.300 0.187 0.000 1.022 124 V CB 1.157 33.045 31.823 0.110 0.000 1.056 124 V HN 0.517 nan 8.190 nan 0.000 0.436 125 S N 1.275 117.241 115.700 0.444 0.000 2.550 125 S HA 0.748 5.218 4.470 -0.001 0.000 0.270 125 S C -1.250 173.498 174.600 0.247 0.000 1.145 125 S CA -0.495 57.952 58.200 0.412 0.000 0.852 125 S CB 1.773 65.131 63.200 0.263 0.000 1.119 125 S HN 1.356 nan 8.310 nan 0.000 0.465 126 F N 2.404 122.178 119.950 -0.292 0.000 2.404 126 F HA 0.591 5.118 4.527 -0.001 0.000 0.345 126 F C 0.432 176.007 175.800 -0.374 0.000 1.110 126 F CA -0.769 56.757 58.000 -0.790 0.000 1.130 126 F CB 0.906 39.176 39.000 -1.216 0.000 1.129 126 F HN 0.531 nan 8.300 nan 0.000 0.500 127 R N 7.609 127.589 120.500 -0.867 0.000 2.239 127 R HA 0.238 4.578 4.340 -0.001 0.000 0.332 127 R C -2.087 173.616 176.300 -0.995 0.000 0.988 127 R CA -1.838 53.877 56.100 -0.640 0.000 0.859 127 R CB 0.972 31.035 30.300 -0.394 0.000 1.148 127 R HN 0.405 nan 8.270 nan 0.000 0.482 128 P HA -0.111 nan 4.420 nan 0.000 0.218 128 P C 0.527 177.635 177.300 -0.320 0.000 1.149 128 P CA 0.943 63.743 63.100 -0.500 0.000 0.817 128 P CB 0.525 32.128 31.700 -0.161 0.000 0.785 129 E N 0.027 120.084 120.200 -0.240 0.000 2.086 129 E HA -0.192 4.158 4.350 -0.001 0.000 0.205 129 E C 1.670 178.188 176.600 -0.136 0.000 1.027 129 E CA 1.452 57.768 56.400 -0.141 0.000 0.830 129 E CB -0.553 29.080 29.700 -0.111 0.000 0.751 129 E HN 0.263 nan 8.360 nan 0.000 0.456 130 R N -1.273 119.104 120.500 -0.205 0.000 2.543 130 R HA 0.477 4.817 4.340 -0.001 0.000 0.323 130 R C -0.226 175.908 176.300 -0.277 0.000 1.002 130 R CA 0.390 56.398 56.100 -0.155 0.000 1.106 130 R CB 0.908 31.143 30.300 -0.109 0.000 1.280 130 R HN 0.136 nan 8.270 nan 0.000 0.549 131 A N 1.502 124.049 122.820 -0.454 0.000 2.667 131 A HA -0.181 4.139 4.320 -0.001 0.000 0.298 131 A C -0.289 177.003 177.584 -0.487 0.000 1.483 131 A CA 0.699 52.380 52.037 -0.593 0.000 0.738 131 A CB -1.894 16.818 19.000 -0.481 0.000 1.067 131 A HN 0.268 nan 8.150 nan 0.000 0.451 132 L N -1.818 119.046 121.223 -0.598 0.000 2.354 132 L HA 0.781 5.120 4.340 -0.001 0.000 0.264 132 L C 0.075 176.775 176.870 -0.283 0.000 1.008 132 L CA -0.999 53.686 54.840 -0.258 0.000 0.819 132 L CB 1.524 43.485 42.059 -0.163 0.000 1.339 132 L HN 0.489 nan 8.230 nan 0.000 0.420 133 W N 1.098 122.371 121.300 -0.046 0.000 2.449 133 W HA 0.593 5.253 4.660 -0.000 0.000 0.331 133 W C -0.196 176.294 176.519 -0.049 0.000 1.119 133 W CA -0.150 57.205 57.345 0.018 0.000 1.240 133 W CB 1.160 30.650 29.460 0.050 0.000 1.251 133 W HN 0.288 nan 8.180 nan 0.000 0.576 134 Q N 1.186 121.111 119.800 0.209 0.000 2.433 134 Q HA 0.696 5.036 4.340 -0.001 0.000 0.279 134 Q C -0.652 175.387 176.000 0.065 0.000 1.105 134 Q CA -1.165 54.688 55.803 0.082 0.000 0.815 134 Q CB 2.364 31.120 28.738 0.031 0.000 1.403 134 Q HN 0.551 nan 8.270 nan 0.000 0.435 135 A N 0.799 123.612 122.820 -0.013 0.000 2.388 135 A HA 0.230 4.549 4.320 -0.001 0.000 0.257 135 A C -0.382 177.190 177.584 -0.020 0.000 1.095 135 A CA 0.024 52.015 52.037 -0.076 0.000 0.791 135 A CB 0.190 19.128 19.000 -0.104 0.000 1.029 135 A HN 0.757 nan 8.150 nan 0.000 0.489 136 D N -0.196 120.195 120.400 -0.015 0.000 2.479 136 D HA 0.098 4.738 4.640 -0.001 0.000 0.216 136 D C 1.045 177.372 176.300 0.045 0.000 1.110 136 D CA 1.005 55.031 54.000 0.044 0.000 0.841 136 D CB 0.269 41.133 40.800 0.106 0.000 1.040 136 D HN 0.728 nan 8.370 nan 0.000 0.505 137 T N -1.551 113.012 114.554 0.015 0.000 2.734 137 T HA 0.031 4.380 4.350 -0.001 0.000 0.314 137 T C 1.171 175.893 174.700 0.037 0.000 1.057 137 T CA 0.034 62.162 62.100 0.047 0.000 1.047 137 T CB 1.051 69.937 68.868 0.030 0.000 0.991 137 T HN -0.077 nan 8.240 nan 0.000 0.540 138 Q N -0.286 119.544 119.800 0.049 0.000 2.354 138 Q HA 0.256 4.596 4.340 -0.001 0.000 0.203 138 Q C 0.315 176.332 176.000 0.029 0.000 0.933 138 Q CA 0.130 55.955 55.803 0.037 0.000 0.901 138 Q CB 0.423 29.185 28.738 0.040 0.000 1.007 138 Q HN 0.705 nan 8.270 nan 0.000 0.495 139 V N -3.068 116.866 119.914 0.032 0.000 2.841 139 V HA 0.462 4.582 4.120 -0.001 0.000 0.310 139 V C -0.402 175.704 176.094 0.020 0.000 1.090 139 V CA -1.125 61.191 62.300 0.026 0.000 0.930 139 V CB 1.699 33.541 31.823 0.031 0.000 1.014 139 V HN -0.172 nan 8.190 nan 0.000 0.425 140 T N 2.806 117.366 114.554 0.011 0.000 2.856 140 T HA 0.682 5.032 4.350 -0.001 0.000 0.292 140 T C 0.129 174.839 174.700 0.016 0.000 0.980 140 T CA 0.536 62.639 62.100 0.003 0.000 1.091 140 T CB 0.588 69.454 68.868 -0.003 0.000 0.936 140 T HN 1.642 nan 8.240 nan 0.000 0.503 141 S N 2.528 118.241 115.700 0.022 0.000 2.618 141 S HA 0.613 5.083 4.470 -0.001 0.000 0.277 141 S C 1.340 175.964 174.600 0.041 0.000 1.138 141 S CA -0.409 57.813 58.200 0.037 0.000 0.844 141 S CB 1.237 64.474 63.200 0.061 0.000 1.127 141 S HN 0.779 nan 8.310 nan 0.000 0.474 142 G N 0.325 109.148 108.800 0.039 0.000 2.448 142 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.219 142 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.219 142 G C 1.023 175.979 174.900 0.094 0.000 1.127 142 G CA 0.985 46.114 45.100 0.048 0.000 0.766 142 G HN 0.612 nan 8.290 nan 0.000 0.552 143 V N 0.554 120.528 119.914 0.100 0.000 2.307 143 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 143 V C 3.014 179.237 176.094 0.216 0.000 1.045 143 V CA 1.548 63.950 62.300 0.170 0.000 1.024 143 V CB -0.261 31.658 31.823 0.160 0.000 0.651 143 V HN 0.265 nan 8.190 nan 0.000 0.449 144 V N -0.282 119.701 119.914 0.115 0.000 2.358 144 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 144 V C 2.524 178.561 176.094 -0.094 0.000 1.047 144 V CA 2.479 64.703 62.300 -0.127 0.000 1.035 144 V CB -1.210 30.465 31.823 -0.247 0.000 0.658 144 V HN 0.583 nan 8.190 nan 0.000 0.452 145 T N 0.191 114.739 114.554 -0.010 0.000 2.746 145 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 145 T C 1.692 176.399 174.700 0.013 0.000 1.039 145 T CA 1.887 63.983 62.100 -0.006 0.000 1.142 145 T CB -0.389 68.493 68.868 0.023 0.000 0.866 145 T HN 0.445 nan 8.240 nan 0.000 0.444 146 F N 1.983 121.907 119.950 -0.043 0.000 2.146 146 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 146 F C 2.457 178.227 175.800 -0.051 0.000 1.096 146 F CA 1.237 59.214 58.000 -0.038 0.000 1.275 146 F CB -0.791 38.195 39.000 -0.023 0.000 1.008 146 F HN 0.047 nan 8.300 nan 0.000 0.480 147 T N 1.499 116.033 114.554 -0.032 0.000 2.684 147 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 147 T C 2.169 176.708 174.700 -0.268 0.000 1.036 147 T CA 1.870 63.897 62.100 -0.121 0.000 1.148 147 T CB -0.560 68.345 68.868 0.062 0.000 0.863 147 T HN 0.236 nan 8.240 nan 0.000 0.436 148 L N 0.938 122.029 121.223 -0.221 0.000 2.093 148 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 148 L C 3.030 179.768 176.870 -0.220 0.000 1.085 148 L CA 1.113 55.837 54.840 -0.193 0.000 0.755 148 L CB -0.569 41.417 42.059 -0.122 0.000 0.904 148 L HN 0.256 nan 8.230 nan 0.000 0.435 149 Q N 0.115 119.754 119.800 -0.268 0.000 2.061 149 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 149 Q C 2.154 177.909 176.000 -0.408 0.000 0.984 149 Q CA 1.675 57.297 55.803 -0.302 0.000 0.846 149 Q CB -0.034 28.521 28.738 -0.305 0.000 0.902 149 Q HN 0.514 nan 8.270 nan 0.000 0.421 150 Q N 0.255 119.742 119.800 -0.521 0.000 2.050 150 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 150 Q C 2.432 178.240 176.000 -0.320 0.000 0.980 150 Q CA 1.055 56.605 55.803 -0.421 0.000 0.840 150 Q CB -0.403 28.103 28.738 -0.385 0.000 0.898 150 Q HN 0.419 nan 8.270 nan 0.000 0.424 151 L N 1.102 122.129 121.223 -0.327 0.000 2.131 151 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 151 L C 1.438 178.244 176.870 -0.107 0.000 1.092 151 L CA 0.824 55.458 54.840 -0.344 0.000 0.759 151 L CB -0.309 41.236 42.059 -0.856 0.000 0.903 151 L HN 0.182 nan 8.230 nan 0.000 0.435 152 N N -0.440 118.184 118.700 -0.127 0.000 2.322 152 N HA 0.088 4.828 4.740 -0.001 0.000 0.194 152 N C 1.332 176.725 175.510 -0.194 0.000 1.126 152 N CA 0.730 53.748 53.050 -0.053 0.000 0.845 152 N CB 0.606 39.075 38.487 -0.029 0.000 0.976 152 N HN 0.218 nan 8.380 nan 0.000 0.475 153 A N -0.548 121.997 122.820 -0.459 0.000 2.169 153 A HA 0.175 4.495 4.320 -0.001 0.000 0.210 153 A C -0.195 177.012 177.584 -0.629 0.000 1.168 153 A CA 0.465 52.097 52.037 -0.674 0.000 0.813 153 A CB 0.107 18.429 19.000 -1.130 0.000 0.861 153 A HN 0.122 nan 8.150 nan 0.000 0.481 154 Y N -1.645 118.671 120.300 0.027 0.000 2.524 154 Y HA 0.424 4.973 4.550 -0.001 0.000 0.344 154 Y C 0.781 176.748 175.900 0.111 0.000 1.012 154 Y CA -1.724 56.408 58.100 0.054 0.000 1.068 154 Y CB 0.715 39.187 38.460 0.020 0.000 1.249 154 Y HN -0.043 nan 8.280 nan 0.000 0.468 155 N N 0.518 119.406 118.700 0.313 0.000 2.166 155 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 155 N C 1.795 177.466 175.510 0.267 0.000 1.019 155 N CA 1.049 54.293 53.050 0.324 0.000 0.856 155 N CB -0.112 38.521 38.487 0.242 0.000 0.993 155 N HN 0.578 nan 8.380 nan 0.000 0.426 156 R N 0.625 121.254 120.500 0.215 0.000 2.073 156 R HA -0.037 4.302 4.340 -0.001 0.000 0.234 156 R C 1.742 178.131 176.300 0.148 0.000 1.134 156 R CA 2.060 58.250 56.100 0.150 0.000 0.952 156 R CB -0.968 29.382 30.300 0.082 0.000 0.850 156 R HN 0.405 nan 8.270 nan 0.000 0.433 157 T N -2.673 111.994 114.554 0.188 0.000 3.081 157 T HA 0.237 4.587 4.350 -0.001 0.000 0.250 157 T C 1.574 176.453 174.700 0.298 0.000 1.100 157 T CA 0.056 62.273 62.100 0.195 0.000 1.038 157 T CB 0.092 69.048 68.868 0.146 0.000 0.962 157 T HN 0.177 nan 8.240 nan 0.000 0.516 158 R N -0.604 120.017 120.500 0.203 0.000 1.966 158 R HA 0.319 4.659 4.340 -0.001 0.000 0.191 158 R C 1.840 178.136 176.300 -0.008 0.000 1.542 158 R CA 0.280 56.436 56.100 0.094 0.000 1.210 158 R CB -0.338 29.866 30.300 -0.159 0.000 1.039 158 R HN 0.269 nan 8.270 nan 0.000 0.476 159 Y N 1.792 122.200 120.300 0.180 0.000 2.220 159 Y HA -0.036 4.514 4.550 -0.001 0.000 0.291 159 Y C 2.189 178.159 175.900 0.118 0.000 1.129 159 Y CA 1.129 59.314 58.100 0.142 0.000 1.161 159 Y CB -0.117 38.404 38.460 0.101 0.000 0.997 159 Y HN 0.178 nan 8.280 nan 0.000 0.522 160 E N 0.007 120.357 120.200 0.251 0.000 2.106 160 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 160 E C 2.059 178.742 176.600 0.139 0.000 0.984 160 E CA 1.093 57.598 56.400 0.175 0.000 0.806 160 E CB -0.303 29.482 29.700 0.141 0.000 0.750 160 E HN 0.379 nan 8.360 nan 0.000 0.458 161 L N 1.108 122.372 121.223 0.068 0.000 2.027 161 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 161 L C 2.585 179.428 176.870 -0.043 0.000 1.074 161 L CA 1.448 56.254 54.840 -0.057 0.000 0.745 161 L CB -0.099 41.780 42.059 -0.300 0.000 0.898 161 L HN -0.074 nan 8.230 nan 0.000 0.433 162 R N -0.371 120.149 120.500 0.033 0.000 2.096 162 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 162 R C 2.079 178.460 176.300 0.135 0.000 1.127 162 R CA 1.895 58.103 56.100 0.181 0.000 0.968 162 R CB -0.154 30.323 30.300 0.296 0.000 0.861 162 R HN 0.509 nan 8.270 nan 0.000 0.440 163 E N -0.600 119.689 120.200 0.147 0.000 2.150 163 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 163 E C 1.608 178.258 176.600 0.084 0.000 0.985 163 E CA 1.078 57.546 56.400 0.114 0.000 0.814 163 E CB -0.172 29.605 29.700 0.130 0.000 0.752 163 E HN 0.309 nan 8.360 nan 0.000 0.466 164 F N 1.405 121.348 119.950 -0.012 0.000 2.134 164 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 164 F C 1.747 177.507 175.800 -0.067 0.000 1.097 164 F CA 1.314 59.287 58.000 -0.046 0.000 1.264 164 F CB -0.031 38.924 39.000 -0.075 0.000 1.001 164 F HN -0.089 nan 8.300 nan 0.000 0.479 165 L N -0.227 120.944 121.223 -0.086 0.000 2.044 165 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 165 L C 2.224 178.992 176.870 -0.171 0.000 1.075 165 L CA 1.569 56.297 54.840 -0.186 0.000 0.747 165 L CB -0.700 41.321 42.059 -0.064 0.000 0.903 165 L HN 0.104 nan 8.230 nan 0.000 0.435 166 E N -0.846 119.311 120.200 -0.071 0.000 2.385 166 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 166 E C 1.123 177.696 176.600 -0.045 0.000 1.013 166 E CA 0.628 57.005 56.400 -0.039 0.000 0.866 166 E CB 0.300 30.008 29.700 0.014 0.000 0.832 166 E HN 0.412 nan 8.360 nan 0.000 0.500 167 D N -0.438 119.923 120.400 -0.066 0.000 3.194 167 D HA -0.016 4.623 4.640 -0.001 0.000 0.290 167 D C 1.821 178.064 176.300 -0.094 0.000 1.280 167 D CA 1.120 55.090 54.000 -0.050 0.000 1.058 167 D CB -0.237 40.557 40.800 -0.009 0.000 1.241 167 D HN -0.157 nan 8.370 nan 0.000 0.421 168 T N 0.122 114.579 114.554 -0.162 0.000 2.684 168 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 168 T C 2.140 176.684 174.700 -0.260 0.000 1.036 168 T CA 1.577 63.554 62.100 -0.206 0.000 1.148 168 T CB -0.913 67.781 68.868 -0.290 0.000 0.863 168 T HN 0.350 nan 8.240 nan 0.000 0.436 169 c N 1.213 119.527 118.600 -0.477 0.000 2.429 169 c HA -0.022 4.548 4.570 -0.001 0.000 0.277 169 c C 2.799 176.826 174.090 -0.105 0.000 1.262 169 c CA 0.481 56.585 56.329 -0.375 0.000 1.733 169 c CB -1.256 40.955 42.510 -0.498 0.000 2.010 169 c HN 0.383 nan 8.230 nan 0.000 0.483 170 V N 0.648 120.502 119.914 -0.099 0.000 2.358 170 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 170 V C 2.590 178.687 176.094 0.004 0.000 1.047 170 V CA 2.198 64.481 62.300 -0.028 0.000 1.035 170 V CB -0.862 30.942 31.823 -0.031 0.000 0.658 170 V HN 0.606 nan 8.190 nan 0.000 0.452 171 Q N -1.345 118.454 119.800 -0.002 0.000 2.124 171 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 171 Q C 2.177 178.192 176.000 0.025 0.000 0.977 171 Q CA 2.129 57.933 55.803 0.002 0.000 0.850 171 Q CB -0.293 28.446 28.738 0.001 0.000 0.901 171 Q HN 0.770 nan 8.270 nan 0.000 0.429 172 Y N 0.949 121.239 120.300 -0.017 0.000 2.097 172 Y HA -0.289 4.260 4.550 -0.000 0.000 0.282 172 Y C 2.208 178.174 175.900 0.111 0.000 1.152 172 Y CA 1.463 59.623 58.100 0.101 0.000 1.136 172 Y CB -0.257 38.251 38.460 0.081 0.000 0.975 172 Y HN -0.160 nan 8.280 nan 0.000 0.498 173 V N 0.763 120.814 119.914 0.229 0.000 2.287 173 V HA -0.376 3.744 4.120 -0.001 0.000 0.248 173 V C 2.251 178.359 176.094 0.023 0.000 1.053 173 V CA 2.397 64.782 62.300 0.142 0.000 1.027 173 V CB -0.740 31.149 31.823 0.110 0.000 0.646 173 V HN 0.507 nan 8.190 nan 0.000 0.447 174 Q N -0.407 119.384 119.800 -0.014 0.000 2.167 174 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 174 Q C 2.310 178.239 176.000 -0.119 0.000 0.970 174 Q CA 1.416 57.188 55.803 -0.051 0.000 0.855 174 Q CB -0.163 28.551 28.738 -0.041 0.000 0.911 174 Q HN 0.604 nan 8.270 nan 0.000 0.438 175 K N -0.174 120.092 120.400 -0.223 0.000 2.076 175 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 175 K C 1.508 177.821 176.600 -0.477 0.000 1.051 175 K CA 0.909 56.953 56.287 -0.404 0.000 0.949 175 K CB 0.267 32.398 32.500 -0.615 0.000 0.726 175 K HN 0.272 nan 8.250 nan 0.000 0.443 176 H N -0.394 118.539 119.070 -0.229 0.000 2.705 176 H HA 0.045 4.601 4.556 -0.000 0.000 0.269 176 H C 1.868 177.139 175.328 -0.094 0.000 0.998 176 H CA 0.577 56.497 56.048 -0.214 0.000 1.193 176 H CB 0.321 29.839 29.762 -0.407 0.000 1.485 176 H HN 0.224 nan 8.280 nan 0.000 0.521 177 I N 0.896 121.485 120.570 0.032 0.000 2.335 177 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 177 I C 2.377 178.508 176.117 0.023 0.000 1.129 177 I CA 1.508 62.834 61.300 0.044 0.000 1.402 177 I CB -0.854 37.166 38.000 0.033 0.000 1.069 177 I HN -0.004 nan 8.210 nan 0.000 0.424 178 S N 1.645 117.346 115.700 0.000 0.000 2.419 178 S HA -0.035 4.435 4.470 -0.001 0.000 0.235 178 S C 2.098 176.694 174.600 -0.007 0.000 1.019 178 S CA 0.733 58.928 58.200 -0.009 0.000 0.982 178 S CB -0.994 62.193 63.200 -0.022 0.000 0.789 178 S HN 0.622 nan 8.310 nan 0.000 0.490 179 A N 0.518 123.340 122.820 0.003 0.000 2.209 179 A HA 0.216 4.536 4.320 -0.001 0.000 0.212 179 A C 1.091 178.662 177.584 -0.021 0.000 1.158 179 A CA 0.572 52.606 52.037 -0.005 0.000 0.742 179 A CB -0.205 18.802 19.000 0.011 0.000 0.790 179 A HN 0.487 nan 8.150 nan 0.000 0.472 180 E N 0.000 120.195 120.200 -0.008 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 180 E CB 0.000 29.715 29.700 0.026 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440