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 3nid_1_F DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 0.832 121.400 120.570 -0.004 0.000 2.365 2 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 2 I C -0.273 175.839 176.117 -0.010 0.000 1.004 2 I CA -0.872 60.418 61.300 -0.018 0.000 1.311 2 I CB 1.033 39.002 38.000 -0.051 0.000 1.401 2 I HN 0.147 nan 8.210 nan 0.000 0.491 3 L N 8.021 129.247 121.223 0.005 0.000 2.264 3 L HA 0.401 4.740 4.340 -0.000 0.000 0.289 3 L C -0.395 176.491 176.870 0.026 0.000 1.044 3 L CA -0.028 54.829 54.840 0.030 0.000 0.807 3 L CB 0.768 42.858 42.059 0.053 0.000 1.192 3 L HN 0.458 nan 8.230 nan 0.000 0.425 4 M N 4.545 124.162 119.600 0.028 0.000 2.061 4 M HA 0.298 4.778 4.480 -0.000 0.000 0.346 4 M C -0.287 176.063 176.300 0.084 0.000 1.112 4 M CA -0.087 55.229 55.300 0.026 0.000 1.021 4 M CB 0.751 33.336 32.600 -0.026 0.000 1.530 4 M HN 0.497 nan 8.290 nan 0.000 0.437 5 T N 3.525 118.155 114.554 0.127 0.000 2.781 5 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 5 T C 0.054 174.841 174.700 0.146 0.000 1.001 5 T CA -0.305 61.878 62.100 0.138 0.000 0.950 5 T CB 0.707 69.667 68.868 0.155 0.000 0.955 5 T HN 0.519 nan 8.240 nan 0.000 0.471 6 Q N 2.518 122.395 119.800 0.130 0.000 2.278 6 Q HA 0.535 4.875 4.340 -0.000 0.000 0.257 6 Q C -0.886 175.187 176.000 0.123 0.000 0.928 6 Q CA -0.334 55.559 55.803 0.150 0.000 0.932 6 Q CB 0.678 29.508 28.738 0.153 0.000 1.221 6 Q HN 0.573 nan 8.270 nan 0.000 0.434 7 S N 4.646 120.423 115.700 0.128 0.000 2.569 7 S HA 0.627 5.097 4.470 -0.000 0.000 0.280 7 S C -2.639 172.008 174.600 0.080 0.000 1.111 7 S CA -1.118 57.133 58.200 0.086 0.000 0.887 7 S CB 1.899 65.137 63.200 0.063 0.000 1.095 7 S HN 0.582 nan 8.310 nan 0.000 0.476 8 P HA 0.238 nan 4.420 nan 0.000 0.276 8 P C 0.424 177.752 177.300 0.047 0.000 1.244 8 P CA -0.496 62.629 63.100 0.042 0.000 0.801 8 P CB 0.713 32.431 31.700 0.029 0.000 1.006 9 S N -0.216 115.506 115.700 0.037 0.000 2.489 9 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 9 S C 0.724 175.342 174.600 0.030 0.000 0.995 9 S CA 0.349 58.568 58.200 0.031 0.000 0.934 9 S CB -0.740 62.473 63.200 0.021 0.000 0.771 9 S HN 0.722 nan 8.310 nan 0.000 0.522 10 S N 0.673 116.393 115.700 0.034 0.000 2.543 10 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 10 S C -0.949 173.685 174.600 0.055 0.000 1.149 10 S CA -1.167 57.063 58.200 0.050 0.000 0.866 10 S CB 1.449 64.668 63.200 0.033 0.000 1.111 10 S HN 0.596 nan 8.310 nan 0.000 0.457 11 M N 0.318 119.969 119.600 0.084 0.000 2.433 11 M HA 0.702 5.182 4.480 -0.000 0.000 0.290 11 M C -1.513 174.870 176.300 0.138 0.000 1.173 11 M CA -0.627 54.725 55.300 0.087 0.000 0.905 11 M CB 2.306 34.944 32.600 0.063 0.000 1.692 11 M HN 0.404 nan 8.290 nan 0.000 0.462 12 S N 2.846 118.631 115.700 0.142 0.000 2.420 12 S HA 0.722 5.192 4.470 -0.000 0.000 0.313 12 S C -0.241 174.468 174.600 0.182 0.000 1.079 12 S CA -0.681 57.639 58.200 0.200 0.000 1.104 12 S CB 0.826 64.166 63.200 0.234 0.000 0.969 12 S HN 0.653 nan 8.310 nan 0.000 0.471 13 V N 0.634 120.685 119.914 0.229 0.000 3.159 13 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 13 V C -0.168 176.096 176.094 0.283 0.000 1.190 13 V CA -0.876 61.547 62.300 0.205 0.000 1.037 13 V CB 1.799 33.714 31.823 0.152 0.000 1.060 13 V HN 0.589 nan 8.190 nan 0.000 0.437 14 S N 0.962 116.784 115.700 0.203 0.000 2.747 14 S HA 0.764 5.234 4.470 -0.000 0.000 0.300 14 S C -0.281 174.465 174.600 0.243 0.000 1.121 14 S CA -0.758 57.568 58.200 0.209 0.000 0.995 14 S CB 1.381 64.637 63.200 0.094 0.000 1.113 14 S HN 0.720 nan 8.310 nan 0.000 0.547 15 L N 1.556 122.913 121.223 0.224 0.000 2.453 15 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 15 L C 1.457 178.356 176.870 0.048 0.000 1.182 15 L CA 0.781 55.708 54.840 0.145 0.000 0.858 15 L CB -0.071 42.067 42.059 0.133 0.000 1.120 15 L HN 1.057 nan 8.230 nan 0.000 0.474 16 G N 1.413 110.210 108.800 -0.004 0.000 2.157 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 16 G C -0.092 174.784 174.900 -0.040 0.000 0.979 16 G CA -0.176 44.907 45.100 -0.029 0.000 0.650 16 G HN 0.621 nan 8.290 nan 0.000 0.529 17 D N 0.725 121.100 120.400 -0.041 0.000 2.304 17 D HA 0.556 5.196 4.640 -0.000 0.000 0.247 17 D C 0.418 176.665 176.300 -0.088 0.000 1.089 17 D CA 0.455 54.427 54.000 -0.046 0.000 0.910 17 D CB 1.002 41.790 40.800 -0.019 0.000 1.199 17 D HN 0.031 nan 8.370 nan 0.000 0.426 18 T N 1.060 115.565 114.554 -0.081 0.000 2.753 18 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 18 T C -0.079 174.562 174.700 -0.098 0.000 0.981 18 T CA -0.691 61.347 62.100 -0.104 0.000 0.956 18 T CB 0.397 69.212 68.868 -0.088 0.000 0.936 18 T HN 0.234 nan 8.240 nan 0.000 0.463 19 V N 0.923 120.760 119.914 -0.129 0.000 2.914 19 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 19 V C -0.409 175.596 176.094 -0.149 0.000 1.084 19 V CA -0.815 61.414 62.300 -0.118 0.000 0.963 19 V CB 2.365 34.119 31.823 -0.115 0.000 1.025 19 V HN 0.688 nan 8.190 nan 0.000 0.432 20 S N 3.255 118.881 115.700 -0.124 0.000 2.521 20 S HA 0.760 5.230 4.470 -0.000 0.000 0.295 20 S C -0.615 173.911 174.600 -0.125 0.000 1.098 20 S CA -0.470 57.645 58.200 -0.142 0.000 0.999 20 S CB 1.417 64.555 63.200 -0.102 0.000 1.034 20 S HN 0.728 nan 8.310 nan 0.000 0.483 21 I N 3.066 123.529 120.570 -0.178 0.000 2.362 21 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 21 I C 0.505 176.624 176.117 0.003 0.000 0.994 21 I CA -0.446 60.801 61.300 -0.089 0.000 1.158 21 I CB 1.808 39.734 38.000 -0.123 0.000 1.315 21 I HN 0.634 nan 8.210 nan 0.000 0.451 22 T N 2.090 116.718 114.554 0.123 0.000 2.934 22 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 22 T C -0.533 174.381 174.700 0.356 0.000 1.005 22 T CA -0.700 61.531 62.100 0.219 0.000 1.041 22 T CB 1.856 70.806 68.868 0.135 0.000 1.042 22 T HN 0.648 nan 8.240 nan 0.000 0.505 23 c N 2.866 121.707 118.600 0.402 0.000 2.446 23 c HA 0.634 5.204 4.570 -0.000 0.000 0.329 23 c C -0.877 173.372 174.090 0.265 0.000 1.166 23 c CA -0.608 55.904 56.329 0.305 0.000 1.341 23 c CB -0.475 42.154 42.510 0.199 0.000 1.970 23 c HN 1.195 nan 8.230 nan 0.000 0.452 24 H N 3.888 123.028 119.070 0.117 0.000 2.476 24 H HA 0.695 5.251 4.556 -0.000 0.000 0.328 24 H C -0.019 175.348 175.328 0.065 0.000 1.073 24 H CA 0.382 56.482 56.048 0.087 0.000 1.229 24 H CB 1.479 31.275 29.762 0.056 0.000 1.432 24 H HN 0.958 nan 8.280 nan 0.000 0.477 25 A N 2.972 125.561 122.820 -0.385 0.000 2.303 25 A HA 0.308 4.628 4.320 -0.000 0.000 0.317 25 A C 1.239 178.573 177.584 -0.417 0.000 1.149 25 A CA -0.093 51.779 52.037 -0.275 0.000 0.822 25 A CB 0.396 19.302 19.000 -0.157 0.000 1.131 25 A HN 0.967 nan 8.150 nan 0.000 0.493 26 S N 0.597 116.218 115.700 -0.132 0.000 2.507 26 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 26 S C 0.592 175.162 174.600 -0.050 0.000 0.988 26 S CA 1.116 59.299 58.200 -0.028 0.000 0.944 26 S CB -0.544 62.671 63.200 0.025 0.000 0.762 26 S HN 0.927 nan 8.310 nan 0.000 0.526 27 Q N -1.014 118.732 119.800 -0.091 0.000 2.565 27 Q HA 0.634 4.974 4.340 -0.000 0.000 0.294 27 Q C -0.290 175.667 176.000 -0.072 0.000 1.005 27 Q CA -1.097 54.668 55.803 -0.064 0.000 0.771 27 Q CB 0.663 29.380 28.738 -0.035 0.000 1.486 27 Q HN 0.105 nan 8.270 nan 0.000 0.422 28 G N 1.008 109.782 108.800 -0.044 0.000 2.340 28 G HA2 0.362 4.322 3.960 -0.000 0.000 0.245 28 G HA3 0.362 4.322 3.960 -0.000 0.000 0.245 28 G C 0.476 175.365 174.900 -0.019 0.000 1.294 28 G CA -0.353 44.735 45.100 -0.021 0.000 0.896 28 G HN 0.696 nan 8.290 nan 0.000 0.522 29 I N -0.016 120.559 120.570 0.008 0.000 4.009 29 I HA 0.370 4.540 4.170 -0.000 0.000 0.331 29 I C 0.973 177.045 176.117 -0.075 0.000 1.462 29 I CA -0.019 61.234 61.300 -0.077 0.000 1.117 29 I CB 0.447 38.332 38.000 -0.192 0.000 1.091 29 I HN 0.491 nan 8.210 nan 0.000 0.410 30 S N 1.944 117.663 115.700 0.032 0.000 3.559 30 S HA -0.273 4.197 4.470 -0.000 0.000 0.369 30 S C 0.873 175.444 174.600 -0.048 0.000 0.987 30 S CA 0.858 59.076 58.200 0.030 0.000 1.187 30 S CB -1.523 61.695 63.200 0.029 0.000 0.914 30 S HN 0.948 nan 8.310 nan 0.000 0.480 31 S N -0.789 114.862 115.700 -0.081 0.000 3.270 31 S HA -0.196 4.274 4.470 -0.000 0.000 0.293 31 S C 0.036 174.315 174.600 -0.534 0.000 1.278 31 S CA 1.064 59.029 58.200 -0.391 0.000 1.038 31 S CB -1.322 61.540 63.200 -0.564 0.000 1.218 31 S HN 0.865 nan 8.310 nan 0.000 0.659 32 N N 1.287 119.709 118.700 -0.465 0.000 3.178 32 N HA 0.440 5.180 4.740 -0.000 0.000 0.300 32 N C -0.431 174.424 175.510 -1.091 0.000 1.242 32 N CA 0.284 52.898 53.050 -0.726 0.000 1.192 32 N CB 0.150 38.277 38.487 -0.600 0.000 1.463 32 N HN 0.669 nan 8.380 nan 0.000 0.539 33 I N -0.727 119.338 120.570 -0.841 0.000 2.686 33 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 33 I C -0.470 175.498 176.117 -0.247 0.000 1.114 33 I CA -0.787 60.118 61.300 -0.658 0.000 1.038 33 I CB 1.960 39.462 38.000 -0.829 0.000 1.238 33 I HN 0.162 nan 8.210 nan 0.000 0.420 34 G N 4.865 113.577 108.800 -0.146 0.000 2.473 34 G HA2 0.601 4.561 3.960 -0.000 0.000 0.321 34 G HA3 0.601 4.561 3.960 -0.000 0.000 0.321 34 G C -2.402 172.376 174.900 -0.204 0.000 1.200 34 G CA -0.504 44.622 45.100 0.043 0.000 0.963 34 G HN 0.602 nan 8.290 nan 0.000 0.483 35 W N 0.032 121.414 121.300 0.138 0.000 2.736 35 W HA 0.696 5.356 4.660 -0.000 0.000 0.335 35 W C -0.470 176.160 176.519 0.184 0.000 1.059 35 W CA -0.636 56.808 57.345 0.165 0.000 1.226 35 W CB 2.206 31.749 29.460 0.138 0.000 1.416 35 W HN 0.208 nan 8.180 nan 0.000 0.505 36 L N 2.097 123.620 121.223 0.500 0.000 2.370 36 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 36 L C -0.440 176.674 176.870 0.407 0.000 1.002 36 L CA -1.173 53.913 54.840 0.409 0.000 0.818 36 L CB 2.242 44.538 42.059 0.395 0.000 1.325 36 L HN 0.358 nan 8.230 nan 0.000 0.418 37 Q N 2.334 122.272 119.800 0.229 0.000 2.337 37 Q HA 0.394 4.733 4.340 -0.000 0.000 0.270 37 Q C -1.546 174.414 176.000 -0.067 0.000 1.043 37 Q CA -0.619 55.133 55.803 -0.085 0.000 0.794 37 Q CB 2.500 31.111 28.738 -0.212 0.000 1.281 37 Q HN 0.610 nan 8.270 nan 0.000 0.446 38 Q N 3.677 123.350 119.800 -0.211 0.000 2.339 38 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 38 Q C -1.304 174.547 176.000 -0.248 0.000 1.027 38 Q CA -0.487 55.089 55.803 -0.378 0.000 0.759 38 Q CB 1.302 29.629 28.738 -0.684 0.000 1.244 38 Q HN 0.477 nan 8.270 nan 0.000 0.464 39 K N 3.606 123.893 120.400 -0.189 0.000 2.168 39 K HA 0.310 4.630 4.320 -0.000 0.000 0.258 39 K C -2.386 174.163 176.600 -0.084 0.000 1.010 39 K CA -1.701 54.527 56.287 -0.099 0.000 0.929 39 K CB 0.340 32.809 32.500 -0.053 0.000 0.998 39 K HN 0.424 nan 8.250 nan 0.000 0.479 40 P HA -0.078 nan 4.420 nan 0.000 0.262 40 P C 0.609 177.891 177.300 -0.030 0.000 1.199 40 P CA 0.982 64.072 63.100 -0.017 0.000 0.763 40 P CB 0.465 32.173 31.700 0.014 0.000 0.790 41 G N 2.400 111.177 108.800 -0.039 0.000 2.458 41 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 41 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 41 G C 0.498 175.361 174.900 -0.061 0.000 1.113 41 G CA 0.445 45.522 45.100 -0.038 0.000 0.655 41 G HN 0.511 nan 8.290 nan 0.000 0.513 42 K N 0.967 121.319 120.400 -0.079 0.000 2.155 42 K HA 0.729 5.049 4.320 -0.000 0.000 0.237 42 K C 1.068 177.572 176.600 -0.159 0.000 1.040 42 K CA 0.344 56.577 56.287 -0.089 0.000 0.912 42 K CB 0.748 33.206 32.500 -0.070 0.000 1.137 42 K HN 0.298 nan 8.250 nan 0.000 0.498 43 S N -0.854 114.766 115.700 -0.133 0.000 2.566 43 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 43 S C -0.582 173.865 174.600 -0.255 0.000 1.150 43 S CA -0.649 57.453 58.200 -0.163 0.000 1.032 43 S CB 0.068 63.263 63.200 -0.009 0.000 1.157 43 S HN 0.251 nan 8.310 nan 0.000 0.507 44 F N 1.366 121.297 119.950 -0.031 0.000 2.379 44 F HA 0.536 5.063 4.527 -0.000 0.000 0.332 44 F C 0.621 176.414 175.800 -0.011 0.000 1.096 44 F CA -0.383 57.603 58.000 -0.024 0.000 1.105 44 F CB 1.120 40.100 39.000 -0.033 0.000 1.189 44 F HN 0.218 nan 8.300 nan 0.000 0.515 45 M N 1.985 121.696 119.600 0.184 0.000 2.327 45 M HA 0.337 4.817 4.480 -0.000 0.000 0.298 45 M C -0.031 176.343 176.300 0.124 0.000 1.065 45 M CA -0.608 54.757 55.300 0.110 0.000 0.916 45 M CB 1.779 34.404 32.600 0.041 0.000 1.630 45 M HN 0.691 nan 8.290 nan 0.000 0.442 46 G N 2.408 111.271 108.800 0.106 0.000 2.406 46 G HA2 0.498 4.458 3.960 -0.000 0.000 0.251 46 G HA3 0.498 4.458 3.960 -0.000 0.000 0.251 46 G C 0.442 175.400 174.900 0.097 0.000 1.271 46 G CA -0.340 44.833 45.100 0.121 0.000 0.859 46 G HN 0.789 nan 8.290 nan 0.000 0.540 47 L N 1.771 123.071 121.223 0.127 0.000 2.519 47 L HA 0.383 4.723 4.340 -0.000 0.000 0.194 47 L C 0.300 177.257 176.870 0.146 0.000 1.072 47 L CA 0.239 55.106 54.840 0.045 0.000 0.845 47 L CB 0.039 42.071 42.059 -0.045 0.000 1.138 47 L HN 0.299 nan 8.230 nan 0.000 0.487 48 I N -0.156 120.569 120.570 0.258 0.000 2.608 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 48 I C -1.124 175.196 176.117 0.339 0.000 1.049 48 I CA -0.647 60.808 61.300 0.259 0.000 1.063 48 I CB 1.815 40.017 38.000 0.337 0.000 1.248 48 I HN 0.031 nan 8.210 nan 0.000 0.424 49 Y N 3.380 123.802 120.300 0.203 0.000 2.499 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.347 49 Y C -0.062 176.019 175.900 0.303 0.000 0.987 49 Y CA -1.770 56.474 58.100 0.241 0.000 1.044 49 Y CB 0.615 39.179 38.460 0.174 0.000 1.245 49 Y HN 0.533 nan 8.280 nan 0.000 0.461 50 Y N 2.780 123.245 120.300 0.275 0.000 3.168 50 Y HA -0.149 4.401 4.550 -0.000 0.000 0.207 50 Y C 1.221 177.106 175.900 -0.024 0.000 1.280 50 Y CA 1.963 60.112 58.100 0.081 0.000 1.235 50 Y CB -1.014 37.530 38.460 0.141 0.000 1.370 50 Y HN 1.656 nan 8.280 nan 0.000 0.537 51 G N -0.781 107.952 108.800 -0.111 0.000 2.990 51 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.225 51 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.225 51 G C 1.052 175.963 174.900 0.018 0.000 1.304 51 G CA 1.202 46.248 45.100 -0.090 0.000 0.816 51 G HN 1.558 nan 8.290 nan 0.000 0.528 52 T N -2.168 112.348 114.554 -0.063 0.000 2.986 52 T HA 0.323 4.673 4.350 -0.000 0.000 0.264 52 T C 0.406 175.050 174.700 -0.093 0.000 0.964 52 T CA 0.537 62.609 62.100 -0.046 0.000 0.895 52 T CB 0.276 69.116 68.868 -0.046 0.000 1.163 52 T HN 0.388 nan 8.240 nan 0.000 0.517 53 N N 2.521 121.083 118.700 -0.230 0.000 2.408 53 N HA 0.385 5.125 4.740 -0.000 0.000 0.257 53 N C -0.537 174.762 175.510 -0.351 0.000 1.064 53 N CA -0.259 52.545 53.050 -0.410 0.000 0.952 53 N CB 1.432 39.380 38.487 -0.899 0.000 1.093 53 N HN 0.399 nan 8.380 nan 0.000 0.490 54 L N 1.966 123.133 121.223 -0.093 0.000 2.455 54 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 54 L C 0.553 177.538 176.870 0.192 0.000 1.174 54 L CA -0.446 54.427 54.840 0.055 0.000 0.869 54 L CB 0.459 42.568 42.059 0.083 0.000 1.130 54 L HN 0.123 nan 8.230 nan 0.000 0.474 55 V N 2.535 122.610 119.914 0.269 0.000 2.763 55 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 55 V C 0.149 176.351 176.094 0.180 0.000 1.059 55 V CA -0.405 62.075 62.300 0.299 0.000 1.138 55 V CB 0.614 32.559 31.823 0.204 0.000 0.940 55 V HN 0.639 nan 8.190 nan 0.000 0.489 56 D N 3.322 123.812 120.400 0.150 0.000 2.493 56 D HA 0.362 5.002 4.640 -0.000 0.000 0.240 56 D C 1.121 177.469 176.300 0.080 0.000 1.142 56 D CA 1.568 55.629 54.000 0.102 0.000 0.872 56 D CB 0.785 41.630 40.800 0.075 0.000 1.173 56 D HN 0.960 nan 8.370 nan 0.000 0.467 57 G N 0.954 109.801 108.800 0.077 0.000 2.194 57 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 57 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 57 G C 0.248 175.198 174.900 0.084 0.000 0.987 57 G CA 0.010 45.152 45.100 0.070 0.000 0.635 57 G HN 0.520 nan 8.290 nan 0.000 0.520 58 V N 2.878 122.849 119.914 0.095 0.000 2.461 58 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 58 V C -1.213 174.990 176.094 0.183 0.000 1.047 58 V CA -1.283 61.087 62.300 0.116 0.000 0.955 58 V CB 1.148 33.012 31.823 0.069 0.000 0.988 58 V HN 0.185 nan 8.190 nan 0.000 0.471 59 P HA 0.115 nan 4.420 nan 0.000 0.269 59 P C 0.805 178.227 177.300 0.204 0.000 1.215 59 P CA -0.160 63.064 63.100 0.207 0.000 0.780 59 P CB 0.510 32.324 31.700 0.191 0.000 0.898 60 S N 1.874 117.633 115.700 0.098 0.000 2.555 60 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 60 S C 1.489 176.096 174.600 0.011 0.000 0.978 60 S CA 0.280 58.518 58.200 0.064 0.000 0.934 60 S CB -0.700 62.520 63.200 0.034 0.000 0.766 60 S HN 0.555 nan 8.310 nan 0.000 0.533 61 R N 0.317 120.782 120.500 -0.057 0.000 2.189 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.223 61 R C -0.178 175.956 176.300 -0.277 0.000 1.092 61 R CA 0.441 56.423 56.100 -0.197 0.000 0.989 61 R CB -0.691 29.428 30.300 -0.301 0.000 0.876 61 R HN 0.405 nan 8.270 nan 0.000 0.457 62 F N 2.216 122.139 119.950 -0.046 0.000 2.443 62 F HA 0.204 4.731 4.527 -0.000 0.000 0.353 62 F C 0.575 176.330 175.800 -0.074 0.000 1.101 62 F CA -0.038 57.921 58.000 -0.068 0.000 1.226 62 F CB 1.368 40.356 39.000 -0.021 0.000 1.140 62 F HN 0.110 nan 8.300 nan 0.000 0.557 63 S N 1.502 117.237 115.700 0.058 0.000 2.533 63 S HA 0.803 5.273 4.470 -0.000 0.000 0.271 63 S C -0.739 173.814 174.600 -0.077 0.000 1.143 63 S CA -0.851 57.346 58.200 -0.006 0.000 0.891 63 S CB 1.482 64.663 63.200 -0.031 0.000 1.105 63 S HN 0.933 nan 8.310 nan 0.000 0.468 64 G N 0.893 109.662 108.800 -0.053 0.000 2.400 64 G HA2 0.726 4.686 3.960 -0.000 0.000 0.333 64 G HA3 0.726 4.686 3.960 -0.000 0.000 0.333 64 G C -0.423 174.478 174.900 0.002 0.000 1.143 64 G CA -0.397 44.670 45.100 -0.054 0.000 0.914 64 G HN 1.602 nan 8.290 nan 0.000 0.480 65 S N -0.440 115.286 115.700 0.044 0.000 2.671 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.277 65 S C -0.014 174.654 174.600 0.114 0.000 1.165 65 S CA 0.025 58.252 58.200 0.046 0.000 0.822 65 S CB 1.621 64.814 63.200 -0.012 0.000 1.150 65 S HN 2.600 nan 8.310 nan 0.000 0.479 66 G N -0.022 108.783 108.800 0.008 0.000 2.541 66 G HA2 0.443 4.403 3.960 -0.000 0.000 0.686 66 G HA3 0.443 4.403 3.960 -0.000 0.000 0.686 66 G C -0.469 174.268 174.900 -0.272 0.000 1.286 66 G CA 0.128 45.127 45.100 -0.169 0.000 0.894 66 G HN 2.382 nan 8.290 nan 0.000 0.575 67 S N -1.371 113.974 115.700 -0.592 0.000 2.636 67 S HA 0.980 5.450 4.470 -0.000 0.000 0.268 67 S C 1.259 175.559 174.600 -0.500 0.000 1.159 67 S CA 0.668 58.623 58.200 -0.408 0.000 0.815 67 S CB 1.207 64.314 63.200 -0.155 0.000 1.130 67 S HN 3.094 nan 8.310 nan 0.000 0.471 68 G N 1.535 110.224 108.800 -0.184 0.000 2.602 68 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.310 68 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.310 68 G C 0.819 175.668 174.900 -0.085 0.000 1.183 68 G CA 1.177 46.208 45.100 -0.115 0.000 0.979 68 G HN 2.140 nan 8.290 nan 0.000 0.545 69 A N -0.166 122.559 122.820 -0.157 0.000 2.470 69 A HA 0.539 4.859 4.320 -0.000 0.000 0.251 69 A C 0.259 177.744 177.584 -0.165 0.000 1.245 69 A CA 0.943 52.908 52.037 -0.119 0.000 0.932 69 A CB 0.398 19.276 19.000 -0.204 0.000 1.037 69 A HN 0.500 nan 8.150 nan 0.000 0.522 70 D N -0.431 119.753 120.400 -0.360 0.000 2.620 70 D HA 0.516 5.156 4.640 -0.000 0.000 0.252 70 D C -1.654 174.348 176.300 -0.496 0.000 1.207 70 D CA 0.120 53.989 54.000 -0.219 0.000 0.884 70 D CB 1.395 42.141 40.800 -0.088 0.000 1.262 70 D HN 0.237 nan 8.370 nan 0.000 0.552 71 Y N -0.060 120.302 120.300 0.103 0.000 2.605 71 Y HA 0.514 5.064 4.550 -0.000 0.000 0.343 71 Y C 0.169 176.221 175.900 0.254 0.000 1.036 71 Y CA -0.709 57.492 58.100 0.169 0.000 1.065 71 Y CB 2.285 40.875 38.460 0.217 0.000 1.288 71 Y HN 0.095 nan 8.280 nan 0.000 0.481 72 S N 1.426 117.325 115.700 0.332 0.000 2.540 72 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 72 S C -2.048 172.366 174.600 -0.310 0.000 1.123 72 S CA -0.615 57.612 58.200 0.046 0.000 0.907 72 S CB 2.054 65.242 63.200 -0.019 0.000 1.081 72 S HN 0.502 nan 8.310 nan 0.000 0.476 73 L N 2.558 123.320 121.223 -0.770 0.000 2.313 73 L HA 0.717 5.057 4.340 -0.000 0.000 0.283 73 L C -0.734 175.854 176.870 -0.470 0.000 1.013 73 L CA 0.368 54.665 54.840 -0.905 0.000 0.816 73 L CB 1.456 42.586 42.059 -1.549 0.000 1.236 73 L HN 0.665 nan 8.230 nan 0.000 0.419 74 T N 6.481 120.856 114.554 -0.297 0.000 2.792 74 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 74 T C -0.229 174.347 174.700 -0.208 0.000 0.990 74 T CA -0.124 61.845 62.100 -0.220 0.000 0.960 74 T CB 0.872 69.644 68.868 -0.160 0.000 0.939 74 T HN 0.414 nan 8.240 nan 0.000 0.439 75 I N 2.708 123.121 120.570 -0.263 0.000 2.359 75 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 75 I C 0.288 176.221 176.117 -0.306 0.000 1.018 75 I CA -0.553 60.520 61.300 -0.378 0.000 1.173 75 I CB 1.235 38.964 38.000 -0.452 0.000 1.326 75 I HN 0.473 nan 8.210 nan 0.000 0.462 76 S N 3.861 119.394 115.700 -0.279 0.000 2.489 76 S HA 0.202 4.671 4.470 -0.000 0.000 0.277 76 S C 0.364 174.844 174.600 -0.199 0.000 1.230 76 S CA -0.171 57.911 58.200 -0.197 0.000 1.053 76 S CB 0.993 64.105 63.200 -0.146 0.000 0.955 76 S HN 0.733 nan 8.310 nan 0.000 0.488 77 S N 2.773 118.379 115.700 -0.156 0.000 3.634 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.501 77 S C 0.067 174.567 174.600 -0.166 0.000 0.789 77 S CA -0.278 57.844 58.200 -0.130 0.000 1.378 77 S CB -1.349 61.791 63.200 -0.100 0.000 0.896 77 S HN 0.637 nan 8.310 nan 0.000 0.703 78 L N 2.876 123.991 121.223 -0.180 0.000 2.514 78 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 78 L C 0.787 177.562 176.870 -0.158 0.000 1.223 78 L CA 0.228 54.925 54.840 -0.239 0.000 0.864 78 L CB 0.334 42.208 42.059 -0.309 0.000 1.118 78 L HN 0.589 nan 8.230 nan 0.000 0.494 79 D N -0.444 119.858 120.400 -0.163 0.000 2.340 79 D HA 0.219 4.859 4.640 -0.000 0.000 0.243 79 D C 0.890 177.200 176.300 0.016 0.000 0.988 79 D CA -0.180 53.792 54.000 -0.047 0.000 0.959 79 D CB 1.619 42.401 40.800 -0.029 0.000 1.226 79 D HN 0.467 nan 8.370 nan 0.000 0.509 80 S N 0.841 116.623 115.700 0.137 0.000 2.419 80 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 80 S C 1.252 176.010 174.600 0.263 0.000 1.019 80 S CA 0.800 59.165 58.200 0.276 0.000 0.982 80 S CB -0.256 63.047 63.200 0.173 0.000 0.789 80 S HN 0.556 nan 8.310 nan 0.000 0.490 81 E N 1.383 121.670 120.200 0.146 0.000 2.347 81 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 81 E C 0.790 177.479 176.600 0.149 0.000 1.008 81 E CA 0.717 57.200 56.400 0.138 0.000 0.852 81 E CB -0.289 29.479 29.700 0.113 0.000 0.783 81 E HN 0.608 nan 8.360 nan 0.000 0.505 82 D N -0.005 120.441 120.400 0.077 0.000 2.363 82 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 82 D C -0.016 176.316 176.300 0.054 0.000 0.994 82 D CA 0.216 54.272 54.000 0.092 0.000 0.890 82 D CB -0.228 40.518 40.800 -0.090 0.000 0.906 82 D HN 0.104 nan 8.370 nan 0.000 0.530 83 F N 1.235 121.291 119.950 0.176 0.000 2.541 83 F HA 0.383 4.910 4.527 -0.000 0.000 0.347 83 F C 0.919 176.796 175.800 0.127 0.000 1.242 83 F CA -0.318 57.778 58.000 0.160 0.000 1.123 83 F CB 0.270 39.328 39.000 0.097 0.000 1.354 83 F HN -0.171 nan 8.300 nan 0.000 0.621 84 A N 2.104 125.089 122.820 0.275 0.000 2.506 84 A HA 0.490 4.810 4.320 -0.000 0.000 0.305 84 A C -1.420 176.160 177.584 -0.008 0.000 1.166 84 A CA -1.035 51.034 52.037 0.053 0.000 0.638 84 A CB 0.977 19.899 19.000 -0.130 0.000 1.336 84 A HN 0.305 nan 8.150 nan 0.000 0.493 85 D N -0.051 120.264 120.400 -0.141 0.000 2.210 85 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 85 D C -1.525 174.606 176.300 -0.281 0.000 1.062 85 D CA 0.885 54.832 54.000 -0.088 0.000 0.891 85 D CB 1.036 41.870 40.800 0.056 0.000 1.186 85 D HN 0.355 nan 8.370 nan 0.000 0.432 86 Y N 0.711 120.994 120.300 -0.029 0.000 2.442 86 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 86 Y C -0.758 175.133 175.900 -0.014 0.000 0.976 86 Y CA -0.878 57.301 58.100 0.132 0.000 1.040 86 Y CB 1.618 40.182 38.460 0.174 0.000 1.228 86 Y HN 0.241 nan 8.280 nan 0.000 0.451 87 Y N 1.413 122.002 120.300 0.482 0.000 2.421 87 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 87 Y C -0.113 175.893 175.900 0.177 0.000 0.996 87 Y CA -1.434 56.866 58.100 0.335 0.000 1.046 87 Y CB 1.424 40.053 38.460 0.282 0.000 1.226 87 Y HN 0.782 nan 8.280 nan 0.000 0.445 88 c N 1.565 120.144 118.600 -0.035 0.000 2.459 88 c HA 0.868 5.438 4.570 -0.000 0.000 0.374 88 c C -0.017 173.921 174.090 -0.254 0.000 1.241 88 c CA -0.947 54.983 56.329 -0.665 0.000 2.352 88 c CB 0.807 42.626 42.510 -1.152 0.000 2.490 88 c HN 0.737 nan 8.230 nan 0.000 0.583 89 V N 3.803 123.481 119.914 -0.394 0.000 2.733 89 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 89 V C -0.905 174.919 176.094 -0.449 0.000 1.084 89 V CA -0.080 61.954 62.300 -0.442 0.000 0.905 89 V CB 2.106 33.652 31.823 -0.460 0.000 1.010 89 V HN 1.189 nan 8.190 nan 0.000 0.424 90 Q N 5.493 125.006 119.800 -0.479 0.000 2.245 90 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 90 Q C -0.910 174.752 176.000 -0.562 0.000 0.942 90 Q CA -0.275 55.228 55.803 -0.499 0.000 0.896 90 Q CB 1.425 29.924 28.738 -0.398 0.000 1.272 90 Q HN 0.921 nan 8.270 nan 0.000 0.442 91 Y N -0.009 119.882 120.300 -0.683 0.000 2.696 91 Y HA 0.740 5.290 4.550 -0.000 0.000 0.255 91 Y C 0.816 176.460 175.900 -0.426 0.000 1.103 91 Y CA -0.494 57.002 58.100 -1.006 0.000 1.126 91 Y CB -0.171 37.487 38.460 -1.337 0.000 1.197 91 Y HN 0.686 nan 8.280 nan 0.000 0.574 92 A N 0.220 122.834 122.820 -0.343 0.000 1.930 92 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 92 A C 0.946 178.495 177.584 -0.058 0.000 1.176 92 A CA 0.971 52.899 52.037 -0.182 0.000 0.632 92 A CB 0.012 18.898 19.000 -0.189 0.000 0.819 92 A HN 0.563 nan 8.150 nan 0.000 0.445 93 Q N -0.815 118.960 119.800 -0.041 0.000 2.397 93 Q HA 0.542 4.882 4.340 -0.000 0.000 0.275 93 Q C -1.820 174.259 176.000 0.133 0.000 1.090 93 Q CA -1.042 54.783 55.803 0.037 0.000 0.809 93 Q CB 2.046 30.787 28.738 0.006 0.000 1.362 93 Q HN 0.232 nan 8.270 nan 0.000 0.431 94 L N 2.937 124.249 121.223 0.147 0.000 2.380 94 L HA 0.353 4.692 4.340 -0.000 0.000 0.273 94 L C -2.012 174.900 176.870 0.070 0.000 1.138 94 L CA -1.325 53.595 54.840 0.133 0.000 0.832 94 L CB -0.396 41.696 42.059 0.054 0.000 1.124 94 L HN 0.432 nan 8.230 nan 0.000 0.454 95 P HA 0.177 nan 4.420 nan 0.000 0.279 95 P C -0.973 176.424 177.300 0.162 0.000 1.239 95 P CA -0.462 62.684 63.100 0.077 0.000 0.789 95 P CB 0.213 31.938 31.700 0.043 0.000 0.933 96 Y N 1.129 121.384 120.300 -0.076 0.000 2.712 96 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 96 Y C 1.422 177.191 175.900 -0.220 0.000 1.225 96 Y CA 0.071 58.073 58.100 -0.164 0.000 1.499 96 Y CB -0.436 37.905 38.460 -0.198 0.000 1.288 96 Y HN 0.341 nan 8.280 nan 0.000 0.575 97 T N 0.826 115.255 114.554 -0.209 0.000 2.909 97 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 97 T C -0.971 173.506 174.700 -0.372 0.000 1.073 97 T CA -0.915 61.079 62.100 -0.176 0.000 0.999 97 T CB 1.370 70.208 68.868 -0.050 0.000 1.098 97 T HN 0.180 nan 8.240 nan 0.000 0.477 98 F N 0.333 120.279 119.950 -0.007 0.000 2.523 98 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 98 F C 1.238 177.061 175.800 0.039 0.000 1.061 98 F CA -0.685 57.312 58.000 -0.004 0.000 0.967 98 F CB 1.534 40.532 39.000 -0.004 0.000 1.218 98 F HN 0.990 nan 8.300 nan 0.000 0.480 99 G N -0.099 108.859 108.800 0.264 0.000 2.572 99 G HA2 0.382 4.342 3.960 -0.000 0.000 0.261 99 G HA3 0.382 4.342 3.960 -0.000 0.000 0.261 99 G C 0.936 176.017 174.900 0.302 0.000 1.197 99 G CA -0.249 44.979 45.100 0.213 0.000 0.870 99 G HN 0.936 nan 8.290 nan 0.000 0.548 100 G N -1.009 107.915 108.800 0.207 0.000 2.509 100 G HA2 0.444 4.404 3.960 -0.000 0.000 0.218 100 G HA3 0.444 4.404 3.960 -0.000 0.000 0.218 100 G C 0.984 175.988 174.900 0.172 0.000 1.124 100 G CA 0.987 46.205 45.100 0.197 0.000 0.776 100 G HN 1.996 nan 8.290 nan 0.000 0.547 101 G N -2.094 106.719 108.800 0.022 0.000 2.784 101 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 101 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 101 G C -0.652 174.142 174.900 -0.176 0.000 1.156 101 G CA -0.396 44.447 45.100 -0.429 0.000 0.757 101 G HN 0.568 nan 8.290 nan 0.000 0.642 102 T N 2.083 116.547 114.554 -0.150 0.000 2.824 102 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 102 T C 0.023 174.772 174.700 0.083 0.000 0.993 102 T CA -0.596 61.520 62.100 0.025 0.000 0.967 102 T CB 1.836 70.768 68.868 0.106 0.000 0.960 102 T HN 0.669 nan 8.240 nan 0.000 0.441 103 K N 3.281 123.738 120.400 0.095 0.000 2.235 103 K HA 0.498 4.818 4.320 -0.000 0.000 0.266 103 K C -1.164 175.556 176.600 0.199 0.000 0.980 103 K CA -0.837 55.539 56.287 0.149 0.000 0.849 103 K CB 0.638 33.203 32.500 0.108 0.000 1.098 103 K HN 0.250 nan 8.250 nan 0.000 0.445 104 L N 4.070 125.464 121.223 0.285 0.000 2.265 104 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 104 L C -0.147 176.987 176.870 0.440 0.000 1.058 104 L CA 0.283 55.319 54.840 0.326 0.000 0.809 104 L CB 1.056 43.288 42.059 0.289 0.000 1.179 104 L HN 0.689 nan 8.230 nan 0.000 0.429 105 E N 2.723 123.158 120.200 0.391 0.000 2.359 105 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 105 E C -0.893 175.820 176.600 0.188 0.000 0.920 105 E CA -0.891 55.681 56.400 0.287 0.000 0.788 105 E CB 2.440 32.316 29.700 0.293 0.000 1.279 105 E HN 0.355 nan 8.360 nan 0.000 0.438 106 I N 2.047 122.557 120.570 -0.100 0.000 2.441 106 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 106 I C 0.179 176.280 176.117 -0.026 0.000 1.049 106 I CA -0.468 60.679 61.300 -0.255 0.000 1.381 106 I CB 0.471 38.170 38.000 -0.501 0.000 1.409 106 I HN 0.243 nan 8.210 nan 0.000 0.523 107 K N 7.746 128.157 120.400 0.018 0.000 2.298 107 K HA 0.422 4.742 4.320 -0.000 0.000 0.280 107 K C -0.403 176.104 176.600 -0.156 0.000 1.032 107 K CA -0.036 56.276 56.287 0.042 0.000 0.958 107 K CB 0.724 33.280 32.500 0.094 0.000 0.978 107 K HN 0.763 nan 8.250 nan 0.000 0.472 108 R N 1.623 121.930 120.500 -0.322 0.000 2.756 108 R HA 0.695 5.035 4.340 -0.000 0.000 0.273 108 R C -1.286 174.867 176.300 -0.246 0.000 1.030 108 R CA -0.980 54.902 56.100 -0.362 0.000 0.887 108 R CB 0.244 30.231 30.300 -0.522 0.000 1.274 108 R HN 0.485 nan 8.270 nan 0.000 0.461 109 A N 0.927 123.665 122.820 -0.137 0.000 2.445 109 A HA 0.255 4.575 4.320 -0.000 0.000 0.242 109 A C -0.626 177.029 177.584 0.118 0.000 1.075 109 A CA -0.172 51.870 52.037 0.009 0.000 0.777 109 A CB -0.122 18.884 19.000 0.009 0.000 1.013 109 A HN 0.613 nan 8.150 nan 0.000 0.493 110 D N 0.472 121.013 120.400 0.235 0.000 2.414 110 D HA 0.459 5.099 4.640 -0.000 0.000 0.242 110 D C 0.066 176.532 176.300 0.278 0.000 1.129 110 D CA 1.225 55.433 54.000 0.347 0.000 0.885 110 D CB 1.068 41.997 40.800 0.215 0.000 1.198 110 D HN 0.728 nan 8.370 nan 0.000 0.437 111 A N 1.011 124.058 122.820 0.379 0.000 2.381 111 A HA 0.670 4.990 4.320 -0.000 0.000 0.299 111 A C -0.325 177.480 177.584 0.368 0.000 1.049 111 A CA -0.734 51.480 52.037 0.296 0.000 0.715 111 A CB 1.388 20.527 19.000 0.232 0.000 1.222 111 A HN 0.555 nan 8.150 nan 0.000 0.428 112 A N 3.805 126.786 122.820 0.267 0.000 2.407 112 A HA 0.682 5.002 4.320 -0.000 0.000 0.248 112 A C -2.198 175.482 177.584 0.160 0.000 1.082 112 A CA -1.111 51.065 52.037 0.233 0.000 0.785 112 A CB -0.383 18.715 19.000 0.164 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.186 nan 4.420 nan 0.000 0.275 113 P C -0.475 176.882 177.300 0.095 0.000 1.228 113 P CA -0.022 63.146 63.100 0.113 0.000 0.786 113 P CB 0.591 32.237 31.700 -0.090 0.000 0.927 114 T N 2.161 116.792 114.554 0.129 0.000 2.863 114 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 114 T C 0.284 175.050 174.700 0.110 0.000 0.973 114 T CA -0.219 61.941 62.100 0.101 0.000 0.994 114 T CB -0.378 68.549 68.868 0.099 0.000 0.961 114 T HN 0.081 nan 8.240 nan 0.000 0.552 115 V N 3.728 123.682 119.914 0.067 0.000 2.498 115 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 115 V C 0.342 176.471 176.094 0.059 0.000 1.048 115 V CA -0.462 61.869 62.300 0.052 0.000 0.967 115 V CB 1.312 33.127 31.823 -0.015 0.000 0.988 115 V HN 0.840 nan 8.190 nan 0.000 0.473 116 S N 4.980 120.744 115.700 0.105 0.000 2.619 116 S HA 0.617 5.087 4.470 -0.000 0.000 0.280 116 S C -0.683 173.903 174.600 -0.023 0.000 1.150 116 S CA -0.392 57.834 58.200 0.044 0.000 0.978 116 S CB 1.774 65.124 63.200 0.249 0.000 1.041 116 S HN 0.671 nan 8.310 nan 0.000 0.485 117 I N 2.984 123.395 120.570 -0.266 0.000 2.493 117 I HA 0.667 4.836 4.170 -0.000 0.000 0.298 117 I C -1.818 173.971 176.117 -0.546 0.000 0.998 117 I CA -1.048 60.151 61.300 -0.168 0.000 1.137 117 I CB 0.885 38.917 38.000 0.053 0.000 1.310 117 I HN 0.586 nan 8.210 nan 0.000 0.445 118 F N 7.599 127.507 119.950 -0.071 0.000 2.562 118 F HA 0.497 5.024 4.527 -0.000 0.000 0.319 118 F C -2.215 173.409 175.800 -0.292 0.000 1.154 118 F CA -1.804 56.092 58.000 -0.172 0.000 0.931 118 F CB 1.548 40.509 39.000 -0.064 0.000 1.198 118 F HN 0.272 nan 8.300 nan 0.000 0.444 119 P HA 0.290 nan 4.420 nan 0.000 0.277 119 P C -2.728 174.443 177.300 -0.214 0.000 1.271 119 P CA -1.785 61.057 63.100 -0.430 0.000 0.795 119 P CB 0.084 31.407 31.700 -0.629 0.000 1.101 120 P HA 0.043 nan 4.420 nan 0.000 0.268 120 P C 0.344 177.548 177.300 -0.160 0.000 1.204 120 P CA 0.274 63.205 63.100 -0.283 0.000 0.768 120 P CB 0.059 31.442 31.700 -0.527 0.000 0.842 121 S N 1.007 116.638 115.700 -0.115 0.000 2.617 121 S HA 0.093 4.563 4.470 -0.000 0.000 0.259 121 S C 1.448 176.015 174.600 -0.056 0.000 1.301 121 S CA 0.237 58.397 58.200 -0.067 0.000 0.984 121 S CB 0.233 63.400 63.200 -0.054 0.000 0.954 121 S HN 0.482 nan 8.310 nan 0.000 0.572 122 S N -0.035 115.647 115.700 -0.031 0.000 2.428 122 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 122 S C 1.262 175.849 174.600 -0.021 0.000 1.014 122 S CA 0.761 58.950 58.200 -0.018 0.000 0.957 122 S CB -0.672 62.525 63.200 -0.005 0.000 0.784 122 S HN 0.768 nan 8.310 nan 0.000 0.499 123 E N 1.446 121.630 120.200 -0.028 0.000 2.158 123 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 123 E C 2.174 178.753 176.600 -0.035 0.000 0.982 123 E CA 0.997 57.380 56.400 -0.027 0.000 0.823 123 E CB -0.250 29.434 29.700 -0.027 0.000 0.766 123 E HN 0.757 nan 8.360 nan 0.000 0.468 124 Q N 0.353 120.122 119.800 -0.052 0.000 2.049 124 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 124 Q C 1.980 177.941 176.000 -0.065 0.000 0.971 124 Q CA 0.860 56.623 55.803 -0.067 0.000 0.833 124 Q CB 0.017 28.696 28.738 -0.098 0.000 0.896 124 Q HN 0.270 nan 8.270 nan 0.000 0.434 125 L N 0.676 121.859 121.223 -0.067 0.000 2.191 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 125 L C 2.584 179.448 176.870 -0.011 0.000 1.103 125 L CA 1.585 56.401 54.840 -0.042 0.000 0.769 125 L CB -0.641 41.406 42.059 -0.020 0.000 0.908 125 L HN 0.461 nan 8.230 nan 0.000 0.438 126 T N -3.962 110.584 114.554 -0.013 0.000 2.904 126 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 126 T C 1.529 176.224 174.700 -0.007 0.000 1.059 126 T CA 0.857 62.954 62.100 -0.004 0.000 1.137 126 T CB -0.391 68.474 68.868 -0.005 0.000 0.879 126 T HN 0.362 nan 8.240 nan 0.000 0.467 127 S N 1.014 116.704 115.700 -0.015 0.000 2.699 127 S HA 0.497 4.967 4.470 -0.000 0.000 0.251 127 S C 1.328 175.919 174.600 -0.015 0.000 1.179 127 S CA -0.172 58.019 58.200 -0.015 0.000 1.200 127 S CB -0.944 62.244 63.200 -0.020 0.000 0.848 127 S HN 1.113 nan 8.310 nan 0.000 0.472 128 G N -0.230 108.564 108.800 -0.009 0.000 2.338 128 G HA2 0.073 4.033 3.960 -0.000 0.000 0.296 128 G HA3 0.073 4.033 3.960 -0.000 0.000 0.296 128 G C 0.370 175.263 174.900 -0.012 0.000 1.040 128 G CA -0.034 45.063 45.100 -0.004 0.000 1.004 128 G HN 1.345 nan 8.290 nan 0.000 0.509 129 G N -1.797 106.987 108.800 -0.027 0.000 2.749 129 G HA2 1.091 5.051 3.960 -0.000 0.000 0.300 129 G HA3 1.091 5.051 3.960 -0.000 0.000 0.300 129 G C -0.730 174.111 174.900 -0.097 0.000 1.352 129 G CA 0.406 45.475 45.100 -0.051 0.000 0.789 129 G HN 2.077 nan 8.290 nan 0.000 0.509 130 A N -0.712 122.018 122.820 -0.149 0.000 2.549 130 A HA 0.691 5.011 4.320 -0.000 0.000 0.306 130 A C -0.869 176.545 177.584 -0.284 0.000 1.053 130 A CA -0.189 51.669 52.037 -0.298 0.000 0.892 130 A CB 0.889 19.648 19.000 -0.402 0.000 1.329 130 A HN 1.385 nan 8.150 nan 0.000 0.388 131 S N 0.729 116.245 115.700 -0.306 0.000 2.614 131 S HA 0.623 5.093 4.470 -0.000 0.000 0.288 131 S C -0.666 173.784 174.600 -0.251 0.000 1.137 131 S CA -0.508 57.541 58.200 -0.253 0.000 0.992 131 S CB 1.733 64.825 63.200 -0.179 0.000 1.026 131 S HN 1.036 nan 8.310 nan 0.000 0.486 132 V N 3.992 123.757 119.914 -0.248 0.000 2.347 132 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 132 V C -0.103 175.988 176.094 -0.005 0.000 1.021 132 V CA -0.589 61.649 62.300 -0.102 0.000 0.847 132 V CB 1.247 33.064 31.823 -0.009 0.000 0.990 132 V HN 0.667 nan 8.190 nan 0.000 0.444 133 V N 3.735 123.691 119.914 0.070 0.000 2.612 133 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 133 V C -0.090 176.058 176.094 0.091 0.000 1.046 133 V CA -0.439 61.856 62.300 -0.007 0.000 0.946 133 V CB 1.873 33.538 31.823 -0.264 0.000 1.003 133 V HN 0.963 nan 8.190 nan 0.000 0.459 134 c N 5.087 123.645 118.600 -0.069 0.000 2.432 134 c HA 0.654 5.224 4.570 -0.000 0.000 0.334 134 c C -0.934 173.013 174.090 -0.239 0.000 1.155 134 c CA -0.765 55.510 56.329 -0.090 0.000 1.335 134 c CB -0.112 42.315 42.510 -0.140 0.000 1.964 134 c HN 0.684 nan 8.230 nan 0.000 0.444 135 F N 6.022 126.079 119.950 0.177 0.000 2.404 135 F HA 0.624 5.151 4.527 -0.000 0.000 0.354 135 F C -0.041 175.816 175.800 0.095 0.000 1.122 135 F CA -0.811 57.263 58.000 0.124 0.000 1.080 135 F CB 1.120 40.210 39.000 0.150 0.000 1.131 135 F HN 0.237 nan 8.300 nan 0.000 0.471 136 L N 5.086 126.469 121.223 0.266 0.000 2.301 136 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 136 L C -0.496 176.602 176.870 0.379 0.000 1.022 136 L CA -0.334 54.637 54.840 0.218 0.000 0.854 136 L CB 0.224 42.316 42.059 0.056 0.000 1.226 136 L HN 0.433 nan 8.230 nan 0.000 0.429 137 N N 2.161 121.044 118.700 0.304 0.000 2.370 137 N HA 0.364 5.104 4.740 -0.000 0.000 0.303 137 N C -0.181 175.447 175.510 0.197 0.000 1.103 137 N CA -0.827 52.356 53.050 0.222 0.000 0.848 137 N CB 1.319 39.877 38.487 0.118 0.000 1.235 137 N HN 0.444 nan 8.380 nan 0.000 0.496 138 N N -0.427 118.305 118.700 0.053 0.000 2.738 138 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 138 N C -1.121 174.444 175.510 0.093 0.000 1.047 138 N CA 0.493 53.546 53.050 0.005 0.000 0.707 138 N CB -1.486 37.016 38.487 0.025 0.000 0.937 138 N HN 0.478 nan 8.380 nan 0.000 0.545 139 F N -1.673 118.342 119.950 0.109 0.000 2.518 139 F HA 0.850 5.377 4.527 -0.000 0.000 0.338 139 F C -0.179 175.810 175.800 0.315 0.000 1.065 139 F CA -1.396 56.666 58.000 0.103 0.000 1.012 139 F CB 1.043 39.943 39.000 -0.167 0.000 1.297 139 F HN 0.001 nan 8.300 nan 0.000 0.489 140 Y N 0.785 121.378 120.300 0.489 0.000 2.474 140 Y HA 0.476 5.026 4.550 -0.000 0.000 0.326 140 Y C -3.078 173.140 175.900 0.530 0.000 1.160 140 Y CA -2.211 56.167 58.100 0.464 0.000 1.056 140 Y CB 2.111 40.728 38.460 0.261 0.000 1.330 140 Y HN 0.437 nan 8.280 nan 0.000 0.447 141 P HA 0.209 nan 4.420 nan 0.000 0.286 141 P C -0.267 177.024 177.300 -0.015 0.000 1.293 141 P CA -0.115 62.592 63.100 -0.655 0.000 0.770 141 P CB 0.745 32.130 31.700 -0.524 0.000 1.206 142 K N -1.055 119.141 120.400 -0.341 0.000 2.283 142 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 142 K C -0.298 176.340 176.600 0.063 0.000 1.048 142 K CA 1.183 57.238 56.287 -0.386 0.000 0.948 142 K CB -0.692 31.182 32.500 -1.043 0.000 0.742 142 K HN 0.191 nan 8.250 nan 0.000 0.458 143 D N 1.796 122.206 120.400 0.015 0.000 2.358 143 D HA 0.218 4.858 4.640 -0.000 0.000 0.258 143 D C -0.494 175.864 176.300 0.098 0.000 1.223 143 D CA 0.050 54.067 54.000 0.028 0.000 0.886 143 D CB 0.592 41.376 40.800 -0.027 0.000 1.120 143 D HN 0.273 nan 8.370 nan 0.000 0.482 144 I N -0.120 120.479 120.570 0.048 0.000 3.095 144 I HA 0.530 4.700 4.170 -0.000 0.000 0.310 144 I C -0.895 175.239 176.117 0.029 0.000 1.196 144 I CA -1.036 60.243 61.300 -0.035 0.000 0.985 144 I CB 1.582 39.370 38.000 -0.353 0.000 1.250 144 I HN -0.045 nan 8.210 nan 0.000 0.446 145 N N 1.513 120.210 118.700 -0.005 0.000 2.519 145 N HA 0.381 5.121 4.740 -0.000 0.000 0.286 145 N C -1.488 174.007 175.510 -0.026 0.000 1.079 145 N CA -0.335 52.729 53.050 0.023 0.000 0.878 145 N CB 2.710 41.209 38.487 0.021 0.000 1.375 145 N HN 0.619 nan 8.380 nan 0.000 0.514 146 V N 2.491 122.392 119.914 -0.022 0.000 2.432 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.271 146 V C 0.013 176.043 176.094 -0.106 0.000 1.046 146 V CA -0.123 62.104 62.300 -0.123 0.000 0.945 146 V CB 0.561 32.286 31.823 -0.162 0.000 0.992 146 V HN 0.430 nan 8.190 nan 0.000 0.471 147 K N 6.258 126.555 120.400 -0.171 0.000 2.274 147 K HA 0.359 4.679 4.320 -0.000 0.000 0.262 147 K C -1.499 175.002 176.600 -0.165 0.000 0.961 147 K CA -0.622 55.613 56.287 -0.087 0.000 0.833 147 K CB 1.099 33.568 32.500 -0.051 0.000 1.102 147 K HN 0.748 nan 8.250 nan 0.000 0.436 148 W N 3.599 124.900 121.300 0.002 0.000 2.417 148 W HA 0.360 5.020 4.660 -0.000 0.000 0.317 148 W C 0.017 176.526 176.519 -0.018 0.000 1.121 148 W CA -0.521 56.828 57.345 0.006 0.000 1.208 148 W CB 1.341 30.814 29.460 0.021 0.000 1.253 148 W HN 0.260 nan 8.180 nan 0.000 0.533 149 K N 3.655 124.194 120.400 0.233 0.000 2.375 149 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 149 K C -1.050 175.539 176.600 -0.019 0.000 0.942 149 K CA -0.918 55.409 56.287 0.067 0.000 0.806 149 K CB 2.306 34.805 32.500 -0.003 0.000 1.227 149 K HN 0.342 nan 8.250 nan 0.000 0.430 150 I N 2.860 123.333 120.570 -0.161 0.000 2.466 150 I HA 0.115 4.285 4.170 -0.000 0.000 0.279 150 I C -0.927 174.993 176.117 -0.328 0.000 1.033 150 I CA -0.482 60.578 61.300 -0.400 0.000 1.123 150 I CB 1.547 39.196 38.000 -0.584 0.000 1.237 150 I HN 0.685 nan 8.210 nan 0.000 0.460 151 D N 5.192 125.424 120.400 -0.280 0.000 2.723 151 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 151 D C 1.088 177.322 176.300 -0.110 0.000 1.138 151 D CA 1.701 55.602 54.000 -0.164 0.000 0.676 151 D CB -1.041 39.694 40.800 -0.109 0.000 1.069 151 D HN 1.102 nan 8.370 nan 0.000 0.430 152 G N -1.756 106.983 108.800 -0.102 0.000 2.358 152 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.224 152 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.224 152 G C 0.546 175.412 174.900 -0.057 0.000 1.073 152 G CA 0.317 45.377 45.100 -0.067 0.000 0.635 152 G HN 0.641 nan 8.290 nan 0.000 0.509 153 S N 1.337 116.995 115.700 -0.069 0.000 2.576 153 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 153 S C 0.311 174.888 174.600 -0.039 0.000 1.339 153 S CA -0.116 58.053 58.200 -0.052 0.000 1.039 153 S CB 1.810 64.974 63.200 -0.061 0.000 0.902 153 S HN 0.592 nan 8.310 nan 0.000 0.516 154 E N 1.057 121.248 120.200 -0.014 0.000 2.392 154 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 154 E C -0.087 176.526 176.600 0.021 0.000 1.108 154 E CA -0.202 56.206 56.400 0.015 0.000 0.916 154 E CB 0.565 30.276 29.700 0.019 0.000 0.989 154 E HN 0.430 nan 8.360 nan 0.000 0.432 155 R N 2.130 122.669 120.500 0.065 0.000 2.533 155 R HA 0.130 4.470 4.340 -0.000 0.000 0.288 155 R C -0.001 176.353 176.300 0.090 0.000 1.039 155 R CA -0.145 55.990 56.100 0.059 0.000 0.909 155 R CB 0.953 31.282 30.300 0.049 0.000 1.195 155 R HN 0.643 nan 8.270 nan 0.000 0.438 156 Q N 1.055 120.889 119.800 0.056 0.000 2.442 156 Q HA 0.183 4.522 4.340 -0.000 0.000 0.228 156 Q C -0.229 175.795 176.000 0.040 0.000 0.902 156 Q CA 0.051 55.892 55.803 0.063 0.000 0.933 156 Q CB 0.461 29.230 28.738 0.051 0.000 1.071 156 Q HN 0.465 nan 8.270 nan 0.000 0.562 157 N N 0.221 118.931 118.700 0.016 0.000 2.525 157 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 157 N C 0.562 176.054 175.510 -0.030 0.000 1.194 157 N CA 1.194 54.244 53.050 0.001 0.000 0.964 157 N CB 1.006 39.495 38.487 0.002 0.000 1.126 157 N HN 0.388 nan 8.380 nan 0.000 0.452 158 G N -0.844 107.935 108.800 -0.035 0.000 2.157 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 158 G C -0.272 174.561 174.900 -0.111 0.000 0.979 158 G CA 0.222 45.281 45.100 -0.069 0.000 0.650 158 G HN 0.463 nan 8.290 nan 0.000 0.529 159 V N 1.275 121.140 119.914 -0.082 0.000 2.509 159 V HA 0.700 4.820 4.120 -0.000 0.000 0.284 159 V C 0.580 176.662 176.094 -0.020 0.000 1.047 159 V CA -0.410 61.840 62.300 -0.084 0.000 0.952 159 V CB 1.706 33.538 31.823 0.015 0.000 0.988 159 V HN 0.297 nan 8.190 nan 0.000 0.469 160 L N 4.986 126.190 121.223 -0.032 0.000 2.404 160 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 160 L C -0.673 176.166 176.870 -0.051 0.000 0.980 160 L CA -0.488 54.341 54.840 -0.019 0.000 0.836 160 L CB 1.848 43.888 42.059 -0.031 0.000 1.238 160 L HN 0.567 nan 8.230 nan 0.000 0.408 161 N N 1.528 120.169 118.700 -0.098 0.000 2.362 161 N HA 0.471 5.211 4.740 -0.000 0.000 0.298 161 N C -1.040 174.172 175.510 -0.497 0.000 1.048 161 N CA -0.359 52.463 53.050 -0.381 0.000 0.858 161 N CB 2.395 40.541 38.487 -0.569 0.000 1.218 161 N HN 0.394 nan 8.380 nan 0.000 0.488 162 S N 1.453 116.827 115.700 -0.542 0.000 2.538 162 S HA 0.609 5.079 4.470 -0.000 0.000 0.288 162 S C -1.457 172.960 174.600 -0.304 0.000 1.108 162 S CA -0.736 57.315 58.200 -0.249 0.000 0.971 162 S CB 0.704 63.883 63.200 -0.035 0.000 1.041 162 S HN 0.387 nan 8.310 nan 0.000 0.483 163 W N 3.096 124.469 121.300 0.121 0.000 2.606 163 W HA 0.357 5.017 4.660 -0.000 0.000 0.332 163 W C 0.372 176.964 176.519 0.121 0.000 1.052 163 W CA -0.808 56.621 57.345 0.140 0.000 1.223 163 W CB 1.675 31.216 29.460 0.135 0.000 1.383 163 W HN 0.721 nan 8.180 nan 0.000 0.524 164 T N -1.064 113.681 114.554 0.318 0.000 2.918 164 T HA 0.231 4.581 4.350 -0.000 0.000 0.283 164 T C -0.011 174.831 174.700 0.237 0.000 1.001 164 T CA -0.710 61.513 62.100 0.205 0.000 1.041 164 T CB 1.691 70.624 68.868 0.109 0.000 1.028 164 T HN 0.166 nan 8.240 nan 0.000 0.511 165 D N 0.824 121.315 120.400 0.150 0.000 2.358 165 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 165 D C 0.356 176.659 176.300 0.005 0.000 1.163 165 D CA -0.306 53.776 54.000 0.137 0.000 0.945 165 D CB 0.483 41.333 40.800 0.083 0.000 1.152 165 D HN 0.685 nan 8.370 nan 0.000 0.451 166 Q N 1.057 120.804 119.800 -0.088 0.000 2.239 166 Q HA -0.073 4.267 4.340 -0.000 0.000 0.286 166 Q C -0.602 175.219 176.000 -0.298 0.000 1.102 166 Q CA -0.058 55.453 55.803 -0.487 0.000 0.936 166 Q CB 0.297 28.786 28.738 -0.416 0.000 1.127 166 Q HN 0.208 nan 8.270 nan 0.000 0.380 167 D N 1.859 122.069 120.400 -0.317 0.000 2.450 167 D HA -0.051 4.589 4.640 -0.000 0.000 0.247 167 D C 0.817 177.009 176.300 -0.180 0.000 1.162 167 D CA 0.414 54.297 54.000 -0.195 0.000 0.879 167 D CB 0.960 41.654 40.800 -0.177 0.000 1.163 167 D HN 0.593 nan 8.370 nan 0.000 0.472 168 S N 3.673 119.297 115.700 -0.128 0.000 2.447 168 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 168 S C 1.715 176.250 174.600 -0.108 0.000 1.006 168 S CA 0.658 58.789 58.200 -0.114 0.000 0.957 168 S CB -0.080 63.075 63.200 -0.075 0.000 0.773 168 S HN 0.578 nan 8.310 nan 0.000 0.507 169 K N 2.131 122.470 120.400 -0.101 0.000 1.973 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 169 K C 1.040 177.577 176.600 -0.104 0.000 1.047 169 K CA 2.030 58.263 56.287 -0.089 0.000 0.937 169 K CB -0.192 32.261 32.500 -0.078 0.000 0.721 169 K HN 0.603 nan 8.250 nan 0.000 0.440 170 D N -1.926 118.398 120.400 -0.126 0.000 2.500 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 170 D C -0.418 175.771 176.300 -0.186 0.000 1.159 170 D CA 0.000 53.920 54.000 -0.134 0.000 0.828 170 D CB 0.688 41.425 40.800 -0.105 0.000 1.039 170 D HN 0.117 nan 8.370 nan 0.000 0.512 171 S N -0.522 115.041 115.700 -0.228 0.000 3.635 171 S HA -0.161 4.309 4.470 -0.000 0.000 0.328 171 S C 0.476 174.872 174.600 -0.340 0.000 1.135 171 S CA 1.017 59.036 58.200 -0.302 0.000 0.942 171 S CB -2.625 60.395 63.200 -0.299 0.000 0.930 171 S HN 0.849 nan 8.310 nan 0.000 0.512 172 T N -1.415 112.945 114.554 -0.324 0.000 2.948 172 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 172 T C -0.447 173.936 174.700 -0.528 0.000 1.019 172 T CA -0.699 61.232 62.100 -0.281 0.000 1.013 172 T CB 1.192 69.974 68.868 -0.144 0.000 1.117 172 T HN 0.169 nan 8.240 nan 0.000 0.533 173 Y N -0.525 119.547 120.300 -0.380 0.000 2.509 173 Y HA 0.688 5.238 4.550 -0.000 0.000 0.341 173 Y C 0.527 175.968 175.900 -0.766 0.000 1.038 173 Y CA -0.880 56.912 58.100 -0.514 0.000 1.089 173 Y CB 2.532 40.670 38.460 -0.537 0.000 1.241 173 Y HN 0.789 nan 8.280 nan 0.000 0.468 174 S N 2.378 117.996 115.700 -0.136 0.000 2.632 174 S HA 0.728 5.198 4.470 -0.000 0.000 0.289 174 S C -1.325 173.447 174.600 0.287 0.000 1.115 174 S CA -0.939 57.307 58.200 0.077 0.000 0.889 174 S CB 2.050 65.288 63.200 0.064 0.000 1.116 174 S HN 0.657 nan 8.310 nan 0.000 0.486 175 M N 1.942 121.742 119.600 0.333 0.000 2.371 175 M HA 0.517 4.997 4.480 -0.000 0.000 0.287 175 M C -1.329 175.031 176.300 0.099 0.000 1.149 175 M CA -0.258 55.115 55.300 0.121 0.000 0.929 175 M CB 2.054 34.718 32.600 0.107 0.000 1.683 175 M HN 0.677 nan 8.290 nan 0.000 0.470 176 S N 1.737 117.418 115.700 -0.032 0.000 2.621 176 S HA 0.811 5.281 4.470 -0.000 0.000 0.302 176 S C -1.263 173.251 174.600 -0.143 0.000 1.093 176 S CA -0.382 57.821 58.200 0.005 0.000 1.017 176 S CB 1.821 65.094 63.200 0.120 0.000 1.077 176 S HN 0.722 nan 8.310 nan 0.000 0.517 177 S N 1.859 117.501 115.700 -0.097 0.000 2.653 177 S HA 0.493 4.963 4.470 -0.000 0.000 0.268 177 S C -1.502 173.187 174.600 0.148 0.000 1.153 177 S CA -0.499 57.738 58.200 0.062 0.000 1.036 177 S CB 0.979 64.296 63.200 0.195 0.000 1.103 177 S HN 0.731 nan 8.310 nan 0.000 0.466 178 T N 4.844 119.405 114.554 0.010 0.000 2.770 178 T HA 0.441 4.791 4.350 -0.000 0.000 0.283 178 T C -0.698 173.828 174.700 -0.290 0.000 0.988 178 T CA -0.395 61.636 62.100 -0.116 0.000 0.957 178 T CB 1.039 69.837 68.868 -0.117 0.000 0.930 178 T HN 0.491 nan 8.240 nan 0.000 0.443 179 L N 4.598 125.463 121.223 -0.596 0.000 2.270 179 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 179 L C 0.022 176.658 176.870 -0.391 0.000 1.059 179 L CA 0.222 54.635 54.840 -0.712 0.000 0.839 179 L CB 0.187 41.461 42.059 -1.309 0.000 1.221 179 L HN 0.587 nan 8.230 nan 0.000 0.431 180 T N 6.035 120.438 114.554 -0.251 0.000 2.875 180 T HA 0.791 5.141 4.350 -0.000 0.000 0.284 180 T C -0.640 173.993 174.700 -0.112 0.000 0.995 180 T CA -0.313 61.688 62.100 -0.166 0.000 1.060 180 T CB 1.235 70.031 68.868 -0.121 0.000 0.967 180 T HN 0.453 nan 8.240 nan 0.000 0.476 181 L N -0.472 120.701 121.223 -0.083 0.000 2.933 181 L HA 0.720 5.060 4.340 -0.000 0.000 0.271 181 L C 0.201 177.062 176.870 -0.015 0.000 1.071 181 L CA -1.294 53.531 54.840 -0.026 0.000 0.938 181 L CB 0.176 42.251 42.059 0.026 0.000 1.534 181 L HN 0.627 nan 8.230 nan 0.000 0.396 182 T N -3.176 111.389 114.554 0.019 0.000 2.788 182 T HA 0.318 4.668 4.350 -0.000 0.000 0.280 182 T C 0.816 175.550 174.700 0.057 0.000 0.984 182 T CA 0.030 62.144 62.100 0.023 0.000 0.972 182 T CB 0.947 69.831 68.868 0.026 0.000 1.039 182 T HN 0.880 nan 8.240 nan 0.000 0.530 183 K N -0.080 120.350 120.400 0.050 0.000 2.148 183 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 183 K C 1.734 178.407 176.600 0.122 0.000 1.050 183 K CA 1.709 58.048 56.287 0.087 0.000 0.942 183 K CB -0.363 32.169 32.500 0.055 0.000 0.724 183 K HN 0.762 nan 8.250 nan 0.000 0.446 184 D N 0.684 121.134 120.400 0.083 0.000 2.097 184 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 184 D C 1.789 178.142 176.300 0.088 0.000 0.984 184 D CA 1.339 55.380 54.000 0.069 0.000 0.826 184 D CB 0.098 40.924 40.800 0.043 0.000 0.973 184 D HN 0.303 nan 8.370 nan 0.000 0.460 185 E N -1.764 118.505 120.200 0.116 0.000 2.204 185 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 185 E C 1.734 178.490 176.600 0.260 0.000 0.989 185 E CA 0.409 56.902 56.400 0.155 0.000 0.824 185 E CB -0.199 29.588 29.700 0.145 0.000 0.756 185 E HN 0.415 nan 8.360 nan 0.000 0.477 186 Y N 1.624 122.002 120.300 0.130 0.000 2.200 186 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 186 Y C 1.429 177.456 175.900 0.211 0.000 1.137 186 Y CA 1.798 60.002 58.100 0.173 0.000 1.163 186 Y CB 0.094 38.579 38.460 0.041 0.000 0.988 186 Y HN 0.019 nan 8.280 nan 0.000 0.518 187 E N -0.456 119.763 120.200 0.032 0.000 2.502 187 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 187 E C 2.009 178.555 176.600 -0.090 0.000 1.062 187 E CA -0.129 56.223 56.400 -0.080 0.000 0.867 187 E CB 0.107 29.815 29.700 0.013 0.000 0.888 187 E HN 0.354 nan 8.360 nan 0.000 0.510 188 R N 0.445 120.887 120.500 -0.097 0.000 2.090 188 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 188 R C 0.734 176.776 176.300 -0.430 0.000 1.110 188 R CA 0.955 56.885 56.100 -0.283 0.000 0.973 188 R CB -0.038 30.021 30.300 -0.400 0.000 0.869 188 R HN 0.315 nan 8.270 nan 0.000 0.440 189 H N -0.425 118.597 119.070 -0.080 0.000 2.573 189 H HA 0.207 4.763 4.556 -0.000 0.000 0.351 189 H C 0.323 175.555 175.328 -0.160 0.000 1.163 189 H CA -0.545 55.405 56.048 -0.163 0.000 1.205 189 H CB 1.616 31.197 29.762 -0.301 0.000 1.605 189 H HN -0.032 nan 8.280 nan 0.000 0.525 190 N N 0.134 118.796 118.700 -0.063 0.000 2.333 190 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 190 N C 0.314 175.770 175.510 -0.089 0.000 1.030 190 N CA 0.409 53.424 53.050 -0.059 0.000 0.867 190 N CB 0.385 38.839 38.487 -0.056 0.000 1.027 190 N HN 0.250 nan 8.380 nan 0.000 0.435 191 S N -0.682 114.885 115.700 -0.223 0.000 2.475 191 S HA 0.459 4.929 4.470 -0.000 0.000 0.298 191 S C -1.690 172.617 174.600 -0.488 0.000 1.119 191 S CA -0.525 57.512 58.200 -0.271 0.000 1.085 191 S CB 0.161 63.247 63.200 -0.189 0.000 1.028 191 S HN 0.170 nan 8.310 nan 0.000 0.489 192 Y N 2.266 122.284 120.300 -0.470 0.000 2.349 192 Y HA 0.340 4.890 4.550 -0.000 0.000 0.324 192 Y C 0.545 176.338 175.900 -0.178 0.000 1.005 192 Y CA -0.674 57.245 58.100 -0.301 0.000 1.240 192 Y CB 1.718 39.986 38.460 -0.321 0.000 1.117 192 Y HN 0.486 nan 8.280 nan 0.000 0.463 193 T N 1.663 116.257 114.554 0.066 0.000 2.929 193 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 193 T C -0.926 173.769 174.700 -0.008 0.000 1.014 193 T CA -0.570 61.545 62.100 0.025 0.000 1.051 193 T CB 1.464 70.312 68.868 -0.034 0.000 1.028 193 T HN 0.697 nan 8.240 nan 0.000 0.485 194 c N 3.347 121.845 118.600 -0.170 0.000 2.654 194 c HA 0.447 5.017 4.570 -0.000 0.000 0.315 194 c C -0.041 173.847 174.090 -0.335 0.000 1.054 194 c CA -0.558 55.475 56.329 -0.492 0.000 1.419 194 c CB -1.163 40.959 42.510 -0.647 0.000 1.889 194 c HN 0.936 nan 8.230 nan 0.000 0.447 195 E N 2.480 122.505 120.200 -0.292 0.000 2.314 195 E HA 0.722 5.072 4.350 -0.000 0.000 0.262 195 E C -0.255 176.224 176.600 -0.200 0.000 1.093 195 E CA -0.380 55.908 56.400 -0.188 0.000 0.908 195 E CB 1.666 31.292 29.700 -0.124 0.000 1.091 195 E HN 0.840 nan 8.360 nan 0.000 0.425 196 A N 1.427 124.163 122.820 -0.138 0.000 2.500 196 A HA 0.345 4.665 4.320 -0.000 0.000 0.288 196 A C -0.799 176.737 177.584 -0.081 0.000 1.045 196 A CA -0.736 51.222 52.037 -0.132 0.000 0.830 196 A CB 1.278 20.178 19.000 -0.166 0.000 1.337 196 A HN 0.416 nan 8.150 nan 0.000 0.400 197 T N 2.797 117.316 114.554 -0.057 0.000 2.875 197 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 197 T C -0.379 174.338 174.700 0.029 0.000 0.995 197 T CA 0.001 62.090 62.100 -0.018 0.000 1.060 197 T CB 0.591 69.447 68.868 -0.019 0.000 0.967 197 T HN 0.715 nan 8.240 nan 0.000 0.476 198 H N 1.111 120.127 119.070 -0.090 0.000 3.042 198 H HA 0.216 4.772 4.556 -0.000 0.000 0.346 198 H C 0.483 175.783 175.328 -0.047 0.000 1.294 198 H CA -0.713 55.278 56.048 -0.095 0.000 1.141 198 H CB 1.657 31.339 29.762 -0.135 0.000 1.872 198 H HN 0.664 nan 8.280 nan 0.000 0.541 199 K N 0.325 120.368 120.400 -0.594 0.000 2.362 199 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 199 K C 1.150 177.590 176.600 -0.267 0.000 1.046 199 K CA 1.812 57.883 56.287 -0.359 0.000 0.952 199 K CB -0.049 32.265 32.500 -0.310 0.000 0.753 199 K HN 0.485 nan 8.250 nan 0.000 0.466 200 T N -2.271 112.096 114.554 -0.311 0.000 2.995 200 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 200 T C 0.911 175.617 174.700 0.010 0.000 1.091 200 T CA 0.396 62.472 62.100 -0.040 0.000 1.128 200 T CB 0.060 69.019 68.868 0.153 0.000 0.891 200 T HN 0.134 nan 8.240 nan 0.000 0.492 201 S N -0.565 115.136 115.700 0.002 0.000 2.521 201 S HA 0.476 4.946 4.470 -0.000 0.000 0.295 201 S C 0.949 175.544 174.600 -0.008 0.000 1.098 201 S CA -0.655 57.552 58.200 0.013 0.000 0.999 201 S CB 1.785 65.006 63.200 0.034 0.000 1.034 201 S HN 0.262 nan 8.310 nan 0.000 0.483 202 T N 2.495 117.045 114.554 -0.007 0.000 2.770 202 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 202 T C 0.937 175.630 174.700 -0.011 0.000 1.039 202 T CA 1.239 63.332 62.100 -0.011 0.000 1.142 202 T CB -0.260 68.603 68.868 -0.008 0.000 0.868 202 T HN 0.769 nan 8.240 nan 0.000 0.435 203 S N 2.059 117.754 115.700 -0.007 0.000 2.651 203 S HA 0.570 5.040 4.470 -0.000 0.000 0.291 203 S C -2.916 171.678 174.600 -0.010 0.000 1.141 203 S CA -1.696 56.498 58.200 -0.010 0.000 1.027 203 S CB 1.382 64.577 63.200 -0.009 0.000 1.043 203 S HN 0.065 nan 8.310 nan 0.000 0.530 204 P HA 0.352 nan 4.420 nan 0.000 0.277 204 P C -0.602 176.682 177.300 -0.027 0.000 1.240 204 P CA -0.542 62.543 63.100 -0.025 0.000 0.798 204 P CB 0.414 32.092 31.700 -0.038 0.000 0.979 205 I N 1.539 122.090 120.570 -0.032 0.000 2.529 205 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 205 I C 0.313 176.398 176.117 -0.054 0.000 1.082 205 I CA -0.398 60.883 61.300 -0.033 0.000 1.406 205 I CB 0.818 38.799 38.000 -0.031 0.000 1.405 205 I HN 0.027 nan 8.210 nan 0.000 0.548 206 V N 6.527 126.415 119.914 -0.043 0.000 2.680 206 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 206 V C -0.217 175.852 176.094 -0.041 0.000 1.052 206 V CA -0.863 61.406 62.300 -0.051 0.000 0.908 206 V CB 2.037 33.837 31.823 -0.038 0.000 1.001 206 V HN 0.582 nan 8.190 nan 0.000 0.431 207 K N 2.134 122.506 120.400 -0.046 0.000 2.513 207 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 207 K C -1.161 175.457 176.600 0.031 0.000 0.939 207 K CA -0.434 55.845 56.287 -0.013 0.000 0.793 207 K CB 2.373 34.856 32.500 -0.029 0.000 1.241 207 K HN 0.750 nan 8.250 nan 0.000 0.431 208 S N 1.297 117.043 115.700 0.077 0.000 2.651 208 S HA 0.840 5.310 4.470 -0.000 0.000 0.279 208 S C -1.263 173.483 174.600 0.244 0.000 1.148 208 S CA -0.876 57.386 58.200 0.104 0.000 0.837 208 S CB 1.410 64.619 63.200 0.015 0.000 1.138 208 S HN 0.544 nan 8.310 nan 0.000 0.478 209 F N -0.862 119.135 119.950 0.079 0.000 2.719 209 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 209 F C -1.552 174.316 175.800 0.114 0.000 1.138 209 F CA -1.043 57.004 58.000 0.078 0.000 0.943 209 F CB 0.688 39.730 39.000 0.071 0.000 1.304 209 F HN 0.347 nan 8.300 nan 0.000 0.445 210 N N 1.080 119.907 118.700 0.211 0.000 2.456 210 N HA 0.386 5.126 4.740 -0.000 0.000 0.296 210 N C -1.166 174.510 175.510 0.275 0.000 1.102 210 N CA -0.843 52.280 53.050 0.121 0.000 0.924 210 N CB 1.598 40.136 38.487 0.084 0.000 1.186 210 N HN 0.705 nan 8.380 nan 0.000 0.492 211 R N 1.455 122.061 120.500 0.177 0.000 2.370 211 R HA 0.054 4.394 4.340 -0.000 0.000 0.309 211 R C -0.618 175.777 176.300 0.158 0.000 1.059 211 R CA -0.126 56.097 56.100 0.206 0.000 0.981 211 R CB -0.243 30.072 30.300 0.024 0.000 0.972 211 R HN 0.533 nan 8.270 nan 0.000 0.437 212 N N 2.561 121.377 118.700 0.193 0.000 2.641 212 N HA -0.206 4.534 4.740 -0.000 0.000 0.267 212 N C -0.103 175.465 175.510 0.096 0.000 1.087 212 N CA 1.258 54.386 53.050 0.130 0.000 0.731 212 N CB -0.594 37.957 38.487 0.105 0.000 0.886 212 N HN 0.776 nan 8.380 nan 0.000 0.547 213 E N -0.871 119.390 120.200 0.101 0.000 2.079 213 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 213 E C 0.472 177.106 176.600 0.057 0.000 0.961 213 E CA 0.449 56.895 56.400 0.077 0.000 0.823 213 E CB 0.349 30.102 29.700 0.089 0.000 0.789 213 E HN 0.570 nan 8.360 nan 0.000 0.459 214 C N 0.000 119.333 119.300 0.054 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.042 59.018 0.040 0.000 1.963 214 C CB 0.000 27.761 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568