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 1dxe_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVFPNKFKAA LAAKQVQIGC WSALSNPIST EVLGLAGFDW LVLDGEHAPN DATA SEQUENCE DISTFIPQLM ALKGSASAPV VRVPTNEPVI IKRLLDIGFY NFLIPFVETK DATA SEQUENCE EEAELAVAST RYPPEGIRGV SVSHRANMFG TVADYFAQSN KNITILVQIE DATA SEQUENCE SQQGVDNVDA IAATEGVDGI FVGPSDLAAA LGHLGNASHP DVQKAIQHIF DATA SEQUENCE NRASAHGKPS GILAPVEADA RRYLEWGATF VAVGSDLGVF RSATQKLADT DATA SEQUENCE FKK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.222 176.300 -0.130 0.000 2.045 4 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 4 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 5 V N 0.395 120.156 119.914 -0.255 0.000 2.295 5 V HA -0.002 4.118 4.120 -0.001 0.000 0.246 5 V C 0.591 176.402 176.094 -0.471 0.000 1.049 5 V CA 1.444 63.427 62.300 -0.529 0.000 1.024 5 V CB -0.488 30.832 31.823 -0.839 0.000 0.648 5 V HN 0.108 nan 8.190 nan 0.000 0.447 6 F N 0.118 119.997 119.950 -0.119 0.000 2.522 6 F HA 0.613 5.139 4.527 -0.001 0.000 0.324 6 F C -1.820 173.949 175.800 -0.052 0.000 1.077 6 F CA -3.670 54.275 58.000 -0.092 0.000 0.944 6 F CB 0.156 39.124 39.000 -0.055 0.000 1.175 6 F HN -0.029 nan 8.300 nan 0.000 0.468 7 P HA 0.087 nan 4.420 nan 0.000 0.274 7 P C -0.644 176.736 177.300 0.135 0.000 1.237 7 P CA -0.415 62.769 63.100 0.139 0.000 0.793 7 P CB 0.779 32.508 31.700 0.048 0.000 0.977 8 N N 1.771 120.545 118.700 0.122 0.000 2.400 8 N HA -0.012 4.728 4.740 -0.001 0.000 0.267 8 N C 0.901 176.460 175.510 0.082 0.000 1.208 8 N CA 0.164 53.284 53.050 0.116 0.000 0.951 8 N CB 0.267 38.829 38.487 0.124 0.000 1.227 8 N HN 0.270 nan 8.380 nan 0.000 0.488 9 K N 2.492 122.947 120.400 0.092 0.000 2.097 9 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 9 K C 1.401 178.062 176.600 0.102 0.000 1.049 9 K CA 1.042 57.378 56.287 0.081 0.000 0.933 9 K CB -0.087 32.463 32.500 0.084 0.000 0.717 9 K HN 0.458 nan 8.250 nan 0.000 0.442 10 F N 2.691 122.638 119.950 -0.006 0.000 2.102 10 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 10 F C 2.282 178.030 175.800 -0.087 0.000 1.105 10 F CA 1.531 59.508 58.000 -0.038 0.000 1.239 10 F CB -0.164 38.821 39.000 -0.024 0.000 0.991 10 F HN -0.167 nan 8.300 nan 0.000 0.474 11 K N 0.192 120.525 120.400 -0.112 0.000 2.063 11 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 11 K C 2.176 178.630 176.600 -0.244 0.000 1.048 11 K CA 1.369 57.515 56.287 -0.235 0.000 0.928 11 K CB -0.440 32.018 32.500 -0.070 0.000 0.713 11 K HN 0.346 nan 8.250 nan 0.000 0.442 12 A N 0.888 123.622 122.820 -0.143 0.000 1.897 12 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 12 A C 2.317 179.815 177.584 -0.143 0.000 1.181 12 A CA 1.613 53.580 52.037 -0.116 0.000 0.620 12 A CB -0.735 18.231 19.000 -0.058 0.000 0.821 12 A HN 0.467 nan 8.150 nan 0.000 0.443 13 A N -0.084 122.643 122.820 -0.155 0.000 1.908 13 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 13 A C 2.183 179.632 177.584 -0.225 0.000 1.181 13 A CA 1.575 53.526 52.037 -0.144 0.000 0.627 13 A CB -0.655 18.290 19.000 -0.092 0.000 0.818 13 A HN 0.477 nan 8.150 nan 0.000 0.445 14 L N -0.878 120.096 121.223 -0.415 0.000 2.017 14 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 14 L C 3.125 179.831 176.870 -0.272 0.000 1.073 14 L CA 1.224 55.790 54.840 -0.457 0.000 0.745 14 L CB -0.580 41.031 42.059 -0.747 0.000 0.894 14 L HN 0.447 nan 8.230 nan 0.000 0.432 15 A N -0.114 122.565 122.820 -0.235 0.000 1.972 15 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 15 A C 2.311 179.834 177.584 -0.102 0.000 1.169 15 A CA 1.589 53.536 52.037 -0.150 0.000 0.635 15 A CB -0.628 18.295 19.000 -0.129 0.000 0.810 15 A HN 0.418 nan 8.150 nan 0.000 0.446 16 A N -1.237 121.525 122.820 -0.097 0.000 2.235 16 A HA 0.220 4.540 4.320 -0.001 0.000 0.208 16 A C 1.044 178.600 177.584 -0.046 0.000 1.172 16 A CA 0.915 52.916 52.037 -0.060 0.000 0.786 16 A CB -0.549 18.421 19.000 -0.050 0.000 0.804 16 A HN 0.529 nan 8.150 nan 0.000 0.479 17 K N -1.038 119.326 120.400 -0.059 0.000 3.230 17 K HA -0.188 4.132 4.320 -0.001 0.000 0.285 17 K C -0.574 176.019 176.600 -0.011 0.000 1.196 17 K CA 1.004 57.272 56.287 -0.031 0.000 0.838 17 K CB -1.667 30.826 32.500 -0.013 0.000 1.262 17 K HN 0.806 nan 8.250 nan 0.000 0.492 18 Q N 0.769 120.556 119.800 -0.022 0.000 2.288 18 Q HA 0.318 4.658 4.340 -0.001 0.000 0.254 18 Q C 0.270 176.295 176.000 0.042 0.000 0.932 18 Q CA -0.613 55.197 55.803 0.011 0.000 0.902 18 Q CB 1.593 30.335 28.738 0.007 0.000 1.203 18 Q HN -0.024 nan 8.270 nan 0.000 0.415 19 V N 3.469 123.430 119.914 0.079 0.000 2.599 19 V HA -0.058 4.062 4.120 -0.001 0.000 0.300 19 V C 0.118 176.325 176.094 0.189 0.000 1.034 19 V CA 0.366 62.746 62.300 0.132 0.000 1.115 19 V CB 0.588 32.486 31.823 0.125 0.000 0.934 19 V HN 0.671 nan 8.190 nan 0.000 0.485 20 Q N 4.552 124.524 119.800 0.285 0.000 2.339 20 Q HA 0.468 4.807 4.340 -0.001 0.000 0.268 20 Q C -0.913 175.510 176.000 0.705 0.000 1.027 20 Q CA -0.624 55.441 55.803 0.436 0.000 0.759 20 Q CB 2.269 31.207 28.738 0.334 0.000 1.244 20 Q HN 0.504 nan 8.270 nan 0.000 0.464 21 I N 2.029 122.955 120.570 0.594 0.000 2.352 21 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 21 I C 0.866 177.270 176.117 0.479 0.000 1.036 21 I CA 0.010 61.626 61.300 0.528 0.000 1.336 21 I CB 0.695 38.911 38.000 0.359 0.000 1.407 21 I HN 0.492 nan 8.210 nan 0.000 0.497 22 G N 4.941 113.772 108.800 0.050 0.000 2.685 22 G HA2 0.583 4.543 3.960 -0.001 0.000 0.298 22 G HA3 0.583 4.543 3.960 -0.001 0.000 0.298 22 G C -1.582 172.889 174.900 -0.715 0.000 1.277 22 G CA -0.379 44.209 45.100 -0.854 0.000 0.986 22 G HN 0.647 nan 8.290 nan 0.000 0.487 23 C N 0.079 118.799 119.300 -0.966 0.000 2.608 23 C HA 0.668 5.128 4.460 -0.001 0.000 0.325 23 C C -0.527 174.180 174.990 -0.472 0.000 1.147 23 C CA -1.028 57.477 59.018 -0.855 0.000 1.359 23 C CB 0.388 27.148 27.740 -1.634 0.000 1.912 23 C HN 0.713 nan 8.230 nan 0.000 0.466 24 W N 3.221 124.261 121.300 -0.433 0.000 2.184 24 W HA 0.457 5.116 4.660 -0.001 0.000 0.338 24 W C 0.191 176.587 176.519 -0.205 0.000 1.257 24 W CA 0.362 57.544 57.345 -0.273 0.000 1.243 24 W CB 1.644 31.005 29.460 -0.164 0.000 1.122 24 W HN 0.679 nan 8.180 nan 0.000 0.585 25 S N 2.087 117.731 115.700 -0.093 0.000 2.707 25 S HA 0.596 5.065 4.470 -0.001 0.000 0.303 25 S C -0.029 174.593 174.600 0.037 0.000 1.132 25 S CA -0.059 58.119 58.200 -0.037 0.000 1.046 25 S CB 1.276 64.422 63.200 -0.090 0.000 1.004 25 S HN 0.538 nan 8.310 nan 0.000 0.483 26 A N 4.680 127.546 122.820 0.078 0.000 2.551 26 A HA 0.377 4.696 4.320 -0.001 0.000 0.252 26 A C 1.220 178.825 177.584 0.034 0.000 1.199 26 A CA -0.123 51.968 52.037 0.089 0.000 0.972 26 A CB -0.133 18.956 19.000 0.149 0.000 1.153 26 A HN 0.729 nan 8.150 nan 0.000 0.559 27 L N 0.241 121.464 121.223 -0.000 0.000 2.456 27 L HA -0.062 4.278 4.340 -0.001 0.000 0.224 27 L C 0.742 177.586 176.870 -0.044 0.000 1.148 27 L CA 0.746 55.562 54.840 -0.041 0.000 0.825 27 L CB -0.419 41.579 42.059 -0.101 0.000 0.937 27 L HN 0.377 nan 8.230 nan 0.000 0.450 28 S N 1.649 117.329 115.700 -0.033 0.000 3.491 28 S HA -0.179 4.290 4.470 -0.001 0.000 0.371 28 S C -0.020 174.547 174.600 -0.056 0.000 0.980 28 S CA 0.896 59.065 58.200 -0.053 0.000 1.204 28 S CB -1.842 61.316 63.200 -0.070 0.000 0.915 28 S HN 0.858 nan 8.310 nan 0.000 0.482 29 N N -1.555 117.119 118.700 -0.045 0.000 2.598 29 N HA 0.319 5.059 4.740 -0.001 0.000 0.263 29 N C -2.891 172.600 175.510 -0.031 0.000 1.254 29 N CA -1.763 51.261 53.050 -0.042 0.000 0.863 29 N CB 1.846 40.301 38.487 -0.052 0.000 1.586 29 N HN 0.008 nan 8.380 nan 0.000 0.491 30 P HA 0.015 nan 4.420 nan 0.000 0.225 30 P C 1.454 178.742 177.300 -0.021 0.000 1.156 30 P CA 0.441 63.532 63.100 -0.016 0.000 0.787 30 P CB 0.494 32.187 31.700 -0.012 0.000 0.802 31 I N 1.590 122.142 120.570 -0.030 0.000 2.133 31 I HA -0.180 3.989 4.170 -0.001 0.000 0.238 31 I C 2.671 178.764 176.117 -0.040 0.000 1.074 31 I CA 2.251 63.532 61.300 -0.032 0.000 1.342 31 I CB -2.074 35.904 38.000 -0.036 0.000 1.053 31 I HN 0.107 nan 8.210 nan 0.000 0.404 32 S N -0.255 115.406 115.700 -0.065 0.000 2.402 32 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 32 S C 1.965 176.537 174.600 -0.047 0.000 1.021 32 S CA 1.520 59.671 58.200 -0.081 0.000 0.974 32 S CB -1.019 62.086 63.200 -0.158 0.000 0.800 32 S HN 0.402 nan 8.310 nan 0.000 0.484 33 T N 2.044 116.576 114.554 -0.036 0.000 2.833 33 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 33 T C 1.699 176.398 174.700 -0.001 0.000 1.054 33 T CA 1.517 63.607 62.100 -0.016 0.000 1.135 33 T CB -0.360 68.504 68.868 -0.007 0.000 0.869 33 T HN 0.704 nan 8.240 nan 0.000 0.466 34 E N 0.542 120.739 120.200 -0.004 0.000 2.110 34 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 34 E C 2.098 178.705 176.600 0.013 0.000 0.988 34 E CA 0.959 57.361 56.400 0.004 0.000 0.804 34 E CB -0.039 29.660 29.700 -0.001 0.000 0.745 34 E HN 0.279 nan 8.360 nan 0.000 0.458 35 V N 1.213 121.133 119.914 0.010 0.000 2.358 35 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 35 V C 2.428 178.549 176.094 0.044 0.000 1.047 35 V CA 1.435 63.748 62.300 0.022 0.000 1.035 35 V CB -0.536 31.296 31.823 0.015 0.000 0.658 35 V HN 0.346 nan 8.190 nan 0.000 0.452 36 L N 1.775 123.025 121.223 0.044 0.000 2.127 36 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 36 L C 2.228 179.165 176.870 0.112 0.000 1.089 36 L CA 2.294 57.184 54.840 0.083 0.000 0.757 36 L CB -1.155 40.928 42.059 0.041 0.000 0.899 36 L HN 0.291 nan 8.230 nan 0.000 0.434 37 G N -0.983 107.859 108.800 0.070 0.000 2.625 37 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.214 37 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.214 37 G C 1.383 176.324 174.900 0.068 0.000 1.132 37 G CA 0.689 45.832 45.100 0.071 0.000 0.782 37 G HN 0.472 nan 8.290 nan 0.000 0.538 38 L N 0.053 121.312 121.223 0.060 0.000 2.529 38 L HA 0.234 4.573 4.340 -0.001 0.000 0.223 38 L C 2.994 179.880 176.870 0.026 0.000 1.113 38 L CA 0.414 55.277 54.840 0.039 0.000 0.861 38 L CB 0.009 42.086 42.059 0.030 0.000 1.012 38 L HN 0.213 nan 8.230 nan 0.000 0.461 39 A N 0.375 123.223 122.820 0.047 0.000 2.019 39 A HA 0.083 4.402 4.320 -0.001 0.000 0.219 39 A C 1.922 179.403 177.584 -0.171 0.000 1.164 39 A CA 1.306 53.318 52.037 -0.042 0.000 0.644 39 A CB -0.527 18.495 19.000 0.037 0.000 0.805 39 A HN 0.527 nan 8.150 nan 0.000 0.449 40 G N -2.863 105.895 108.800 -0.071 0.000 2.144 40 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 40 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 40 G C 0.011 174.867 174.900 -0.073 0.000 0.988 40 G CA -0.059 44.995 45.100 -0.077 0.000 0.659 40 G HN 0.303 nan 8.290 nan 0.000 0.522 41 F N 1.459 121.436 119.950 0.044 0.000 2.553 41 F HA 0.277 4.803 4.527 -0.001 0.000 0.356 41 F C 1.681 177.546 175.800 0.109 0.000 1.142 41 F CA 0.433 58.467 58.000 0.055 0.000 1.322 41 F CB 0.547 39.540 39.000 -0.011 0.000 1.126 41 F HN -0.009 nan 8.300 nan 0.000 0.599 42 D N 1.255 121.901 120.400 0.411 0.000 2.183 42 D HA -0.107 4.532 4.640 -0.001 0.000 0.203 42 D C 0.008 176.573 176.300 0.442 0.000 0.969 42 D CA 1.326 55.578 54.000 0.420 0.000 0.842 42 D CB 0.123 41.233 40.800 0.516 0.000 0.957 42 D HN 0.451 nan 8.370 nan 0.000 0.484 43 W N 0.230 121.579 121.300 0.081 0.000 3.217 43 W HA 0.595 5.254 4.660 -0.001 0.000 0.323 43 W C -1.978 174.472 176.519 -0.115 0.000 1.216 43 W CA -1.156 56.093 57.345 -0.160 0.000 1.194 43 W CB 0.306 29.530 29.460 -0.394 0.000 1.397 43 W HN -0.375 nan 8.180 nan 0.000 0.537 44 L N 2.592 123.745 121.223 -0.117 0.000 2.381 44 L HA 0.510 4.849 4.340 -0.001 0.000 0.274 44 L C -0.397 176.280 176.870 -0.322 0.000 0.988 44 L CA -1.216 53.454 54.840 -0.284 0.000 0.824 44 L CB 2.130 44.094 42.059 -0.159 0.000 1.263 44 L HN 0.165 nan 8.230 nan 0.000 0.410 45 V N 4.880 124.467 119.914 -0.545 0.000 2.334 45 V HA 0.258 4.378 4.120 -0.001 0.000 0.267 45 V C 0.309 176.048 176.094 -0.592 0.000 1.040 45 V CA -0.346 61.531 62.300 -0.705 0.000 0.866 45 V CB 1.197 32.172 31.823 -1.412 0.000 1.019 45 V HN 0.509 nan 8.190 nan 0.000 0.468 46 L N 4.391 125.396 121.223 -0.364 0.000 2.363 46 L HA 0.297 4.636 4.340 -0.001 0.000 0.286 46 L C 0.405 177.205 176.870 -0.117 0.000 1.106 46 L CA -0.211 54.564 54.840 -0.109 0.000 0.859 46 L CB 0.300 42.436 42.059 0.129 0.000 1.223 46 L HN 0.550 nan 8.230 nan 0.000 0.446 47 D N 2.835 123.170 120.400 -0.108 0.000 2.358 47 D HA 0.120 4.759 4.640 -0.001 0.000 0.258 47 D C 0.910 177.297 176.300 0.144 0.000 1.223 47 D CA 0.106 54.101 54.000 -0.008 0.000 0.886 47 D CB 1.758 42.646 40.800 0.147 0.000 1.120 47 D HN 0.604 nan 8.370 nan 0.000 0.482 48 G N 3.102 112.005 108.800 0.173 0.000 3.159 48 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.232 48 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.232 48 G C 0.931 175.878 174.900 0.077 0.000 1.116 48 G CA -0.191 45.027 45.100 0.198 0.000 0.767 48 G HN 0.561 nan 8.290 nan 0.000 0.547 49 E N -0.447 119.787 120.200 0.057 0.000 2.206 49 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 49 E C 0.962 177.415 176.600 -0.245 0.000 0.935 49 E CA 0.046 56.400 56.400 -0.077 0.000 0.875 49 E CB 0.251 29.914 29.700 -0.062 0.000 0.841 49 E HN 0.378 nan 8.360 nan 0.000 0.477 50 H N -0.765 118.393 119.070 0.147 0.000 2.923 50 H HA 0.451 5.007 4.556 -0.001 0.000 0.268 50 H C -0.462 174.928 175.328 0.103 0.000 1.148 50 H CA 0.407 56.530 56.048 0.125 0.000 1.146 50 H CB 1.359 31.204 29.762 0.138 0.000 1.607 50 H HN 0.083 nan 8.280 nan 0.000 0.566 51 A N 1.813 124.732 122.820 0.163 0.000 2.423 51 A HA 0.478 4.797 4.320 -0.001 0.000 0.304 51 A C -2.237 175.361 177.584 0.024 0.000 1.104 51 A CA -1.645 50.453 52.037 0.103 0.000 0.757 51 A CB 1.452 20.519 19.000 0.111 0.000 1.313 51 A HN -0.116 nan 8.150 nan 0.000 0.423 52 P HA 0.073 nan 4.420 nan 0.000 0.238 52 P C -0.775 176.448 177.300 -0.128 0.000 1.714 52 P CA 0.147 63.217 63.100 -0.050 0.000 0.908 52 P CB -0.418 31.264 31.700 -0.031 0.000 1.893 53 N N 1.965 120.549 118.700 -0.194 0.000 2.466 53 N HA 0.364 5.104 4.740 -0.001 0.000 0.294 53 N C -0.129 175.017 175.510 -0.607 0.000 1.129 53 N CA 0.082 52.849 53.050 -0.472 0.000 0.931 53 N CB 1.854 40.003 38.487 -0.564 0.000 1.193 53 N HN 0.260 nan 8.380 nan 0.000 0.500 54 D N -1.299 118.574 120.400 -0.878 0.000 2.738 54 D HA 0.218 4.858 4.640 -0.001 0.000 0.308 54 D C 0.972 177.033 176.300 -0.398 0.000 1.311 54 D CA -0.633 53.059 54.000 -0.514 0.000 0.799 54 D CB 0.375 41.059 40.800 -0.195 0.000 1.332 54 D HN 0.072 nan 8.370 nan 0.000 0.441 55 I N 0.470 121.062 120.570 0.037 0.000 2.185 55 I HA -0.285 3.885 4.170 -0.001 0.000 0.246 55 I C 2.334 178.493 176.117 0.069 0.000 1.088 55 I CA 2.391 63.798 61.300 0.179 0.000 1.347 55 I CB -1.717 36.368 38.000 0.141 0.000 1.041 55 I HN 0.664 nan 8.210 nan 0.000 0.415 56 S N 0.121 115.812 115.700 -0.015 0.000 2.419 56 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 56 S C 1.896 176.469 174.600 -0.044 0.000 1.016 56 S CA 1.698 59.884 58.200 -0.022 0.000 0.974 56 S CB -0.887 62.292 63.200 -0.034 0.000 0.786 56 S HN 0.658 nan 8.310 nan 0.000 0.492 57 T N -2.438 112.042 114.554 -0.123 0.000 3.040 57 T HA 0.274 4.623 4.350 -0.001 0.000 0.252 57 T C 1.375 176.061 174.700 -0.024 0.000 1.064 57 T CA -0.086 61.940 62.100 -0.123 0.000 1.110 57 T CB -0.539 68.197 68.868 -0.220 0.000 0.921 57 T HN 0.218 nan 8.240 nan 0.000 0.480 58 F N 1.958 121.925 119.950 0.028 0.000 2.102 58 F HA 0.258 4.785 4.527 -0.001 0.000 0.298 58 F C 2.233 177.993 175.800 -0.067 0.000 1.105 58 F CA -0.181 57.844 58.000 0.041 0.000 1.239 58 F CB -0.774 38.322 39.000 0.159 0.000 0.991 58 F HN 0.143 nan 8.300 nan 0.000 0.474 59 I N -0.144 120.504 120.570 0.130 0.000 2.226 59 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 59 I C -0.523 175.596 176.117 0.003 0.000 1.100 59 I CA 1.325 62.633 61.300 0.012 0.000 1.374 59 I CB -1.651 36.364 38.000 0.024 0.000 1.057 59 I HN 0.053 nan 8.210 nan 0.000 0.413 60 P HA -0.172 nan 4.420 nan 0.000 0.217 60 P C 1.459 178.762 177.300 0.004 0.000 1.150 60 P CA 1.417 64.520 63.100 0.006 0.000 0.832 60 P CB -0.013 31.688 31.700 0.002 0.000 0.787 61 Q N -1.085 118.731 119.800 0.027 0.000 2.172 61 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 61 Q C 2.139 178.134 176.000 -0.008 0.000 0.964 61 Q CA 0.905 56.725 55.803 0.028 0.000 0.855 61 Q CB -0.523 28.266 28.738 0.085 0.000 0.918 61 Q HN 0.289 nan 8.270 nan 0.000 0.444 62 L N -0.054 121.135 121.223 -0.057 0.000 2.093 62 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 62 L C 2.383 179.206 176.870 -0.079 0.000 1.085 62 L CA 0.970 55.727 54.840 -0.139 0.000 0.755 62 L CB -0.252 41.625 42.059 -0.303 0.000 0.904 62 L HN 0.342 nan 8.230 nan 0.000 0.435 63 M N -0.795 118.774 119.600 -0.050 0.000 2.175 63 M HA -0.163 4.316 4.480 -0.001 0.000 0.264 63 M C 2.485 178.775 176.300 -0.017 0.000 1.063 63 M CA 1.719 57.003 55.300 -0.027 0.000 1.119 63 M CB -0.482 32.110 32.600 -0.013 0.000 1.377 63 M HN 0.292 nan 8.290 nan 0.000 0.415 64 A N 0.344 123.155 122.820 -0.014 0.000 1.972 64 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 64 A C 1.962 179.543 177.584 -0.005 0.000 1.169 64 A CA 1.252 53.285 52.037 -0.007 0.000 0.635 64 A CB -0.767 18.230 19.000 -0.005 0.000 0.810 64 A HN 0.492 nan 8.150 nan 0.000 0.446 65 L N -0.704 120.513 121.223 -0.011 0.000 2.591 65 L HA 0.053 4.392 4.340 -0.001 0.000 0.228 65 L C 0.272 177.139 176.870 -0.004 0.000 1.133 65 L CA -0.063 54.774 54.840 -0.005 0.000 0.880 65 L CB -0.176 41.877 42.059 -0.010 0.000 1.033 65 L HN 0.208 nan 8.230 nan 0.000 0.450 66 K N 0.788 121.182 120.400 -0.009 0.000 2.447 66 K HA 0.178 4.497 4.320 -0.001 0.000 0.281 66 K C 1.108 177.709 176.600 0.001 0.000 1.031 66 K CA 0.791 57.075 56.287 -0.006 0.000 1.019 66 K CB 0.442 32.938 32.500 -0.007 0.000 0.918 66 K HN 0.251 nan 8.250 nan 0.000 0.476 67 G N 1.610 110.413 108.800 0.005 0.000 2.213 67 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.236 67 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.236 67 G C 0.246 175.155 174.900 0.015 0.000 0.991 67 G CA 0.242 45.347 45.100 0.008 0.000 0.629 67 G HN 0.606 nan 8.290 nan 0.000 0.517 68 S N 0.355 116.066 115.700 0.019 0.000 2.584 68 S HA 0.671 5.140 4.470 -0.001 0.000 0.273 68 S C 1.604 176.226 174.600 0.036 0.000 1.311 68 S CA 0.720 58.937 58.200 0.029 0.000 1.034 68 S CB 1.344 64.564 63.200 0.033 0.000 0.939 68 S HN 1.570 nan 8.310 nan 0.000 0.513 69 A N 3.532 126.380 122.820 0.046 0.000 2.169 69 A HA 0.255 4.575 4.320 -0.001 0.000 0.212 69 A C 0.990 178.621 177.584 0.077 0.000 1.153 69 A CA 0.080 52.151 52.037 0.057 0.000 0.756 69 A CB -0.402 18.633 19.000 0.058 0.000 0.813 69 A HN 0.690 nan 8.150 nan 0.000 0.471 70 S N 0.861 116.608 115.700 0.079 0.000 2.531 70 S HA 0.467 4.937 4.470 -0.001 0.000 0.279 70 S C 0.355 174.979 174.600 0.040 0.000 1.305 70 S CA -0.028 58.227 58.200 0.091 0.000 1.058 70 S CB 1.007 64.270 63.200 0.104 0.000 0.899 70 S HN 0.610 nan 8.310 nan 0.000 0.493 71 A N 5.509 128.326 122.820 -0.004 0.000 2.354 71 A HA 0.512 4.831 4.320 -0.001 0.000 0.281 71 A C -2.558 174.940 177.584 -0.144 0.000 1.174 71 A CA -1.543 50.425 52.037 -0.115 0.000 0.828 71 A CB -0.204 18.576 19.000 -0.367 0.000 1.099 71 A HN 0.436 nan 8.150 nan 0.000 0.516 72 P HA 0.366 nan 4.420 nan 0.000 0.276 72 P C -0.893 176.373 177.300 -0.057 0.000 1.230 72 P CA -0.047 63.041 63.100 -0.019 0.000 0.776 72 P CB 1.255 32.978 31.700 0.038 0.000 0.888 73 V N 4.389 124.212 119.914 -0.153 0.000 2.577 73 V HA 0.311 4.431 4.120 -0.001 0.000 0.303 73 V C -0.211 175.523 176.094 -0.599 0.000 1.042 73 V CA -0.827 61.285 62.300 -0.313 0.000 0.872 73 V CB 2.364 34.090 31.823 -0.161 0.000 0.998 73 V HN 0.280 nan 8.190 nan 0.000 0.423 74 V N 5.795 125.061 119.914 -1.079 0.000 2.439 74 V HA 0.585 4.704 4.120 -0.001 0.000 0.282 74 V C 0.110 175.766 176.094 -0.730 0.000 1.039 74 V CA -0.538 60.970 62.300 -1.321 0.000 0.913 74 V CB 1.509 31.869 31.823 -2.438 0.000 0.983 74 V HN 0.872 nan 8.190 nan 0.000 0.460 75 R N 5.989 126.196 120.500 -0.487 0.000 2.215 75 R HA 0.379 4.719 4.340 -0.001 0.000 0.337 75 R C -0.466 175.763 176.300 -0.119 0.000 1.010 75 R CA -0.291 55.664 56.100 -0.240 0.000 0.871 75 R CB 1.107 31.299 30.300 -0.180 0.000 1.134 75 R HN 0.794 nan 8.270 nan 0.000 0.477 76 V N 3.470 123.345 119.914 -0.064 0.000 3.139 76 V HA 0.179 4.299 4.120 -0.001 0.000 0.307 76 V C -1.474 174.653 176.094 0.055 0.000 1.095 76 V CA -1.026 61.284 62.300 0.016 0.000 1.160 76 V CB 0.724 32.589 31.823 0.069 0.000 1.003 76 V HN 0.593 nan 8.190 nan 0.000 0.489 77 P HA 0.034 nan 4.420 nan 0.000 0.221 77 P C 0.606 177.944 177.300 0.063 0.000 1.150 77 P CA 1.342 64.469 63.100 0.046 0.000 0.800 77 P CB 0.259 31.984 31.700 0.041 0.000 0.787 78 T N -1.472 113.128 114.554 0.075 0.000 2.775 78 T HA 0.214 4.564 4.350 -0.001 0.000 0.320 78 T C -1.657 173.090 174.700 0.077 0.000 1.597 78 T CA -0.692 61.462 62.100 0.091 0.000 1.022 78 T CB 0.610 69.516 68.868 0.062 0.000 1.485 78 T HN -0.248 nan 8.240 nan 0.000 0.494 79 N N 2.712 121.461 118.700 0.083 0.000 2.663 79 N HA 0.356 5.096 4.740 -0.001 0.000 0.250 79 N C -0.882 174.645 175.510 0.029 0.000 1.129 79 N CA -0.257 52.826 53.050 0.055 0.000 0.995 79 N CB -0.098 38.429 38.487 0.066 0.000 1.324 79 N HN 0.678 nan 8.380 nan 0.000 0.512 80 E N 2.216 122.425 120.200 0.016 0.000 2.331 80 E HA 0.493 4.842 4.350 -0.001 0.000 0.275 80 E C -2.447 174.146 176.600 -0.011 0.000 0.895 80 E CA -1.652 54.751 56.400 0.004 0.000 0.753 80 E CB 1.331 31.038 29.700 0.012 0.000 1.216 80 E HN 0.034 nan 8.360 nan 0.000 0.434 81 P HA -0.159 nan 4.420 nan 0.000 0.216 81 P C 1.207 178.491 177.300 -0.027 0.000 1.150 81 P CA 0.759 63.836 63.100 -0.039 0.000 0.837 81 P CB 0.111 31.791 31.700 -0.034 0.000 0.786 82 V N -0.012 119.898 119.914 -0.006 0.000 2.270 82 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 82 V C 2.446 178.553 176.094 0.021 0.000 1.043 82 V CA 1.606 63.910 62.300 0.008 0.000 1.014 82 V CB -1.150 30.682 31.823 0.015 0.000 0.645 82 V HN 0.008 nan 8.190 nan 0.000 0.447 83 I N -0.304 120.285 120.570 0.033 0.000 2.394 83 I HA -0.159 4.010 4.170 -0.001 0.000 0.251 83 I C 2.025 178.185 176.117 0.072 0.000 1.136 83 I CA 1.420 62.757 61.300 0.061 0.000 1.425 83 I CB -0.249 37.794 38.000 0.072 0.000 1.079 83 I HN 0.190 nan 8.210 nan 0.000 0.425 84 I N 0.213 120.802 120.570 0.030 0.000 2.252 84 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 84 I C 2.494 178.597 176.117 -0.024 0.000 1.102 84 I CA 1.357 62.653 61.300 -0.006 0.000 1.385 84 I CB -0.529 37.380 38.000 -0.151 0.000 1.064 84 I HN 0.219 nan 8.210 nan 0.000 0.414 85 K N 1.496 121.875 120.400 -0.036 0.000 2.020 85 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 85 K C 2.304 178.908 176.600 0.006 0.000 1.050 85 K CA 1.684 57.950 56.287 -0.034 0.000 0.929 85 K CB -0.083 32.407 32.500 -0.016 0.000 0.714 85 K HN 0.199 nan 8.250 nan 0.000 0.443 86 R N 0.341 120.864 120.500 0.039 0.000 2.096 86 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 86 R C 2.469 178.824 176.300 0.091 0.000 1.127 86 R CA 1.460 57.596 56.100 0.059 0.000 0.968 86 R CB -0.337 30.009 30.300 0.076 0.000 0.861 86 R HN 0.247 nan 8.270 nan 0.000 0.440 87 L N 0.520 121.835 121.223 0.153 0.000 2.141 87 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 87 L C 2.240 179.259 176.870 0.249 0.000 1.094 87 L CA 0.876 55.856 54.840 0.233 0.000 0.763 87 L CB -0.320 41.894 42.059 0.257 0.000 0.908 87 L HN 0.176 nan 8.230 nan 0.000 0.437 88 L N -0.493 120.868 121.223 0.230 0.000 1.994 88 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 88 L C 2.218 179.061 176.870 -0.045 0.000 1.071 88 L CA 1.253 56.191 54.840 0.164 0.000 0.745 88 L CB -0.571 41.507 42.059 0.032 0.000 0.892 88 L HN 0.256 nan 8.230 nan 0.000 0.431 89 D N 0.239 120.564 120.400 -0.126 0.000 2.218 89 D HA -0.147 4.492 4.640 -0.001 0.000 0.204 89 D C 2.055 178.244 176.300 -0.185 0.000 0.976 89 D CA 1.422 55.231 54.000 -0.317 0.000 0.853 89 D CB -0.096 40.512 40.800 -0.321 0.000 0.939 89 D HN 0.531 nan 8.370 nan 0.000 0.481 90 I N -3.074 117.430 120.570 -0.110 0.000 3.334 90 I HA 0.163 4.333 4.170 -0.001 0.000 0.282 90 I C 1.183 177.133 176.117 -0.279 0.000 1.313 90 I CA 0.937 62.162 61.300 -0.126 0.000 1.396 90 I CB -0.052 37.914 38.000 -0.058 0.000 1.054 90 I HN 0.021 nan 8.210 nan 0.000 0.495 91 G N 0.725 109.312 108.800 -0.355 0.000 2.159 91 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.170 91 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.170 91 G C -0.267 174.117 174.900 -0.860 0.000 1.007 91 G CA -0.586 44.173 45.100 -0.567 0.000 0.672 91 G HN 0.259 nan 8.290 nan 0.000 0.507 92 F N 0.496 120.096 119.950 -0.583 0.000 2.404 92 F HA 0.677 5.203 4.527 -0.001 0.000 0.345 92 F C 1.062 176.540 175.800 -0.537 0.000 1.110 92 F CA -0.561 57.063 58.000 -0.627 0.000 1.130 92 F CB 1.065 39.579 39.000 -0.810 0.000 1.129 92 F HN 0.059 nan 8.300 nan 0.000 0.500 93 Y N 0.215 120.625 120.300 0.183 0.000 2.500 93 Y HA 0.272 4.821 4.550 -0.001 0.000 0.246 93 Y C 0.068 176.138 175.900 0.283 0.000 1.146 93 Y CA -0.468 57.811 58.100 0.298 0.000 1.230 93 Y CB 0.164 38.786 38.460 0.271 0.000 1.214 93 Y HN 0.328 nan 8.280 nan 0.000 0.526 94 N N 0.372 119.172 118.700 0.168 0.000 2.295 94 N HA 0.366 5.106 4.740 -0.001 0.000 0.293 94 N C -1.690 173.676 175.510 -0.241 0.000 1.040 94 N CA -0.290 52.834 53.050 0.123 0.000 0.840 94 N CB 1.952 40.481 38.487 0.069 0.000 1.468 94 N HN -0.127 nan 8.380 nan 0.000 0.478 95 F N 0.707 120.612 119.950 -0.075 0.000 2.551 95 F HA 0.506 5.032 4.527 -0.001 0.000 0.316 95 F C 0.034 175.763 175.800 -0.118 0.000 1.089 95 F CA -0.751 57.159 58.000 -0.151 0.000 0.915 95 F CB 1.995 40.917 39.000 -0.129 0.000 1.186 95 F HN 0.104 nan 8.300 nan 0.000 0.456 96 L N 4.823 126.041 121.223 -0.009 0.000 2.319 96 L HA 0.527 4.867 4.340 -0.001 0.000 0.281 96 L C -1.257 175.635 176.870 0.036 0.000 1.005 96 L CA -0.661 54.167 54.840 -0.020 0.000 0.828 96 L CB 0.971 42.943 42.059 -0.145 0.000 1.227 96 L HN 0.428 nan 8.230 nan 0.000 0.415 97 I N 6.266 126.885 120.570 0.080 0.000 2.312 97 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 97 I C -2.157 174.026 176.117 0.109 0.000 1.008 97 I CA -2.545 58.810 61.300 0.092 0.000 1.226 97 I CB 1.019 39.067 38.000 0.080 0.000 1.371 97 I HN 0.281 nan 8.210 nan 0.000 0.468 98 P HA 0.241 nan 4.420 nan 0.000 0.274 98 P C -0.470 176.940 177.300 0.185 0.000 1.237 98 P CA -0.509 62.653 63.100 0.103 0.000 0.793 98 P CB 0.256 32.057 31.700 0.167 0.000 0.977 99 F N -1.541 118.484 119.950 0.124 0.000 2.346 99 F HA -0.174 4.352 4.527 -0.001 0.000 0.178 99 F C 0.026 175.871 175.800 0.074 0.000 1.026 99 F CA 0.493 58.550 58.000 0.094 0.000 0.831 99 F CB -1.749 37.297 39.000 0.077 0.000 0.804 99 F HN -0.056 nan 8.300 nan 0.000 0.815 100 V N 3.338 123.364 119.914 0.187 0.000 2.304 100 V HA 0.151 4.270 4.120 -0.001 0.000 0.269 100 V C 0.926 177.093 176.094 0.120 0.000 1.036 100 V CA -0.227 62.153 62.300 0.132 0.000 0.840 100 V CB 1.231 33.114 31.823 0.100 0.000 1.036 100 V HN 0.595 nan 8.190 nan 0.000 0.466 101 E N 2.458 122.727 120.200 0.114 0.000 2.447 101 E HA 0.122 4.472 4.350 -0.001 0.000 0.204 101 E C 0.665 177.302 176.600 0.061 0.000 0.977 101 E CA 0.335 56.794 56.400 0.098 0.000 0.950 101 E CB 1.085 30.849 29.700 0.106 0.000 0.975 101 E HN 0.765 nan 8.360 nan 0.000 0.496 102 T N -2.182 112.400 114.554 0.047 0.000 2.841 102 T HA 0.278 4.628 4.350 -0.001 0.000 0.296 102 T C 0.542 175.251 174.700 0.015 0.000 1.166 102 T CA -0.901 61.215 62.100 0.027 0.000 1.007 102 T CB 2.687 71.569 68.868 0.023 0.000 1.253 102 T HN -0.144 nan 8.240 nan 0.000 0.511 103 K N 0.255 120.657 120.400 0.003 0.000 2.057 103 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 103 K C 1.668 178.265 176.600 -0.005 0.000 1.049 103 K CA 1.896 58.178 56.287 -0.008 0.000 0.931 103 K CB -0.237 32.256 32.500 -0.012 0.000 0.714 103 K HN 0.642 nan 8.250 nan 0.000 0.440 104 E N 1.014 121.213 120.200 -0.001 0.000 2.058 104 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 104 E C 1.833 178.432 176.600 -0.001 0.000 0.997 104 E CA 1.743 58.141 56.400 -0.002 0.000 0.801 104 E CB -0.039 29.661 29.700 0.000 0.000 0.746 104 E HN 0.424 nan 8.360 nan 0.000 0.450 105 E N -0.019 120.186 120.200 0.009 0.000 2.106 105 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 105 E C 1.991 178.597 176.600 0.009 0.000 0.984 105 E CA 0.877 57.286 56.400 0.015 0.000 0.806 105 E CB -0.126 29.595 29.700 0.035 0.000 0.750 105 E HN 0.284 nan 8.360 nan 0.000 0.458 106 A N 1.386 124.209 122.820 0.006 0.000 1.898 106 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 106 A C 1.901 179.474 177.584 -0.019 0.000 1.181 106 A CA 1.314 53.350 52.037 -0.002 0.000 0.620 106 A CB -0.322 18.675 19.000 -0.005 0.000 0.819 106 A HN 0.144 nan 8.150 nan 0.000 0.442 107 E N -0.517 119.670 120.200 -0.021 0.000 2.077 107 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 107 E C 1.792 178.369 176.600 -0.038 0.000 0.989 107 E CA 1.116 57.498 56.400 -0.030 0.000 0.800 107 E CB -0.249 29.437 29.700 -0.024 0.000 0.746 107 E HN 0.433 nan 8.360 nan 0.000 0.452 108 L N 0.713 121.918 121.223 -0.031 0.000 2.083 108 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 108 L C 2.311 179.146 176.870 -0.058 0.000 1.083 108 L CA 1.713 56.530 54.840 -0.039 0.000 0.752 108 L CB -0.826 41.219 42.059 -0.024 0.000 0.899 108 L HN 0.077 nan 8.230 nan 0.000 0.433 109 A N -0.932 121.857 122.820 -0.052 0.000 1.877 109 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 109 A C 2.386 179.897 177.584 -0.122 0.000 1.186 109 A CA 1.980 53.970 52.037 -0.078 0.000 0.620 109 A CB -0.968 18.006 19.000 -0.043 0.000 0.822 109 A HN 0.193 nan 8.150 nan 0.000 0.443 110 V N -0.104 119.753 119.914 -0.096 0.000 2.295 110 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 110 V C 3.061 179.078 176.094 -0.130 0.000 1.049 110 V CA 2.007 64.240 62.300 -0.111 0.000 1.024 110 V CB -1.282 30.493 31.823 -0.079 0.000 0.648 110 V HN 0.617 nan 8.190 nan 0.000 0.447 111 A N -0.491 122.267 122.820 -0.104 0.000 1.972 111 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 111 A C 2.413 179.918 177.584 -0.131 0.000 1.169 111 A CA 2.061 54.037 52.037 -0.101 0.000 0.635 111 A CB -0.657 18.301 19.000 -0.071 0.000 0.810 111 A HN 0.509 nan 8.150 nan 0.000 0.446 112 S N -0.495 115.116 115.700 -0.148 0.000 2.469 112 S HA -0.097 4.373 4.470 -0.001 0.000 0.238 112 S C 1.800 176.246 174.600 -0.256 0.000 0.998 112 S CA 1.656 59.751 58.200 -0.175 0.000 0.957 112 S CB -0.372 62.726 63.200 -0.170 0.000 0.764 112 S HN 0.908 nan 8.310 nan 0.000 0.514 113 T N -0.829 113.549 114.554 -0.294 0.000 3.054 113 T HA 0.318 4.668 4.350 -0.001 0.000 0.255 113 T C 0.360 174.862 174.700 -0.329 0.000 1.035 113 T CA -0.437 61.448 62.100 -0.359 0.000 0.941 113 T CB 0.207 68.825 68.868 -0.417 0.000 1.026 113 T HN 0.097 nan 8.240 nan 0.000 0.533 114 R N 0.500 120.835 120.500 -0.275 0.000 2.599 114 R HA 0.537 4.877 4.340 -0.001 0.000 0.295 114 R C -1.239 174.934 176.300 -0.211 0.000 0.963 114 R CA -0.842 55.108 56.100 -0.251 0.000 0.883 114 R CB 1.212 31.425 30.300 -0.144 0.000 1.171 114 R HN 0.175 nan 8.270 nan 0.000 0.450 115 Y N 2.013 122.262 120.300 -0.085 0.000 2.426 115 Y HA 0.118 4.667 4.550 -0.001 0.000 0.344 115 Y C -1.712 174.130 175.900 -0.095 0.000 1.256 115 Y CA -1.727 56.312 58.100 -0.102 0.000 1.451 115 Y CB -0.074 38.297 38.460 -0.149 0.000 1.342 115 Y HN 0.369 nan 8.280 nan 0.000 0.600 116 P HA -0.004 nan 4.420 nan 0.000 0.269 116 P C -1.753 175.549 177.300 0.003 0.000 1.215 116 P CA -0.738 62.373 63.100 0.018 0.000 0.780 116 P CB 0.352 32.052 31.700 -0.000 0.000 0.898 117 P HA -0.002 nan 4.420 nan 0.000 0.240 117 P C 0.823 178.114 177.300 -0.015 0.000 1.190 117 P CA 1.012 64.104 63.100 -0.012 0.000 0.781 117 P CB 0.343 32.034 31.700 -0.015 0.000 0.931 118 E N 0.319 120.510 120.200 -0.015 0.000 2.058 118 E HA -0.039 4.311 4.350 -0.001 0.000 0.194 118 E C 1.396 177.973 176.600 -0.038 0.000 0.997 118 E CA 1.262 57.645 56.400 -0.028 0.000 0.801 118 E CB -0.195 29.485 29.700 -0.034 0.000 0.746 118 E HN 0.323 nan 8.360 nan 0.000 0.450 119 G N 0.071 108.848 108.800 -0.039 0.000 3.243 119 G HA2 0.448 4.408 3.960 -0.001 0.000 0.248 119 G HA3 0.448 4.408 3.960 -0.001 0.000 0.248 119 G C 0.102 174.978 174.900 -0.040 0.000 1.267 119 G CA -0.432 44.634 45.100 -0.056 0.000 0.906 119 G HN 0.186 nan 8.290 nan 0.000 0.592 120 I N -1.950 118.588 120.570 -0.054 0.000 4.050 120 I HA 0.490 4.660 4.170 -0.001 0.000 0.327 120 I C 0.688 176.784 176.117 -0.034 0.000 1.473 120 I CA -0.482 60.798 61.300 -0.034 0.000 1.124 120 I CB 0.413 38.393 38.000 -0.035 0.000 1.129 120 I HN 0.161 nan 8.210 nan 0.000 0.428 121 R N 2.605 123.060 120.500 -0.074 0.000 2.502 121 R HA 0.241 4.580 4.340 -0.001 0.000 0.292 121 R C 0.550 176.887 176.300 0.062 0.000 0.998 121 R CA 0.424 56.464 56.100 -0.101 0.000 1.056 121 R CB 0.534 30.619 30.300 -0.358 0.000 0.939 121 R HN 0.470 nan 8.270 nan 0.000 0.411 122 G N 2.718 111.556 108.800 0.062 0.000 2.441 122 G HA2 0.273 4.233 3.960 -0.001 0.000 0.243 122 G HA3 0.273 4.233 3.960 -0.001 0.000 0.243 122 G C -0.510 174.539 174.900 0.249 0.000 1.281 122 G CA -0.630 44.540 45.100 0.117 0.000 0.854 122 G HN 0.463 nan 8.290 nan 0.000 0.560 123 V N 1.116 121.144 119.914 0.190 0.000 2.427 123 V HA 0.617 4.737 4.120 -0.001 0.000 0.286 123 V C 0.407 176.621 176.094 0.199 0.000 1.034 123 V CA -0.530 61.871 62.300 0.168 0.000 0.893 123 V CB 1.267 32.993 31.823 -0.161 0.000 0.982 123 V HN 0.805 nan 8.190 nan 0.000 0.452 124 S N 2.434 118.346 115.700 0.354 0.000 2.541 124 S HA 0.474 4.944 4.470 -0.001 0.000 0.280 124 S C 0.402 175.273 174.600 0.451 0.000 1.112 124 S CA -0.144 58.274 58.200 0.363 0.000 0.925 124 S CB 2.059 65.498 63.200 0.399 0.000 1.067 124 S HN 0.928 nan 8.310 nan 0.000 0.479 125 V N 1.591 121.658 119.914 0.255 0.000 3.541 125 V HA 0.463 4.583 4.120 -0.001 0.000 0.267 125 V C 0.532 176.527 176.094 -0.165 0.000 1.213 125 V CA 0.724 63.091 62.300 0.112 0.000 1.149 125 V CB 0.057 31.938 31.823 0.097 0.000 0.822 125 V HN 0.623 nan 8.190 nan 0.000 0.462 126 S N 0.492 116.075 115.700 -0.195 0.000 2.649 126 S HA 0.735 5.204 4.470 -0.001 0.000 0.274 126 S C -0.849 173.560 174.600 -0.319 0.000 1.176 126 S CA -0.307 57.693 58.200 -0.333 0.000 0.988 126 S CB 0.888 64.078 63.200 -0.016 0.000 1.071 126 S HN 1.015 nan 8.310 nan 0.000 0.478 127 H N 1.309 120.155 119.070 -0.374 0.000 2.876 127 H HA 0.504 5.060 4.556 -0.001 0.000 0.284 127 H C 0.558 175.193 175.328 -1.155 0.000 1.445 127 H CA -1.014 54.704 56.048 -0.550 0.000 1.141 127 H CB 0.087 29.720 29.762 -0.214 0.000 1.816 127 H HN 0.312 nan 8.280 nan 0.000 0.511 128 R N -0.128 119.981 120.500 -0.651 0.000 2.096 128 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 128 R C 1.956 178.069 176.300 -0.312 0.000 1.127 128 R CA 1.483 57.239 56.100 -0.574 0.000 0.968 128 R CB -0.472 29.690 30.300 -0.229 0.000 0.861 128 R HN 0.637 nan 8.270 nan 0.000 0.440 129 A N 2.347 125.123 122.820 -0.074 0.000 1.940 129 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 129 A C 1.532 179.072 177.584 -0.074 0.000 1.176 129 A CA 1.795 53.856 52.037 0.040 0.000 0.631 129 A CB -0.696 18.385 19.000 0.134 0.000 0.814 129 A HN 0.689 nan 8.150 nan 0.000 0.446 130 N N -2.241 116.169 118.700 -0.484 0.000 2.321 130 N HA 0.292 5.032 4.740 -0.001 0.000 0.242 130 N C 0.357 175.553 175.510 -0.523 0.000 1.141 130 N CA 0.140 52.696 53.050 -0.823 0.000 0.864 130 N CB 0.173 37.775 38.487 -1.475 0.000 1.100 130 N HN 0.074 nan 8.380 nan 0.000 0.510 131 M N 1.039 120.370 119.600 -0.449 0.000 2.140 131 M HA -0.253 4.227 4.480 -0.001 0.000 0.191 131 M C -1.085 175.086 176.300 -0.216 0.000 0.454 131 M CA 0.181 55.281 55.300 -0.333 0.000 0.403 131 M CB -2.141 30.392 32.600 -0.113 0.000 1.031 131 M HN 0.468 nan 8.290 nan 0.000 0.937 132 F N -0.446 119.369 119.950 -0.224 0.000 3.027 132 F HA -0.078 4.449 4.527 -0.001 0.000 0.276 132 F C 1.502 177.173 175.800 -0.216 0.000 0.967 132 F CA 1.688 59.558 58.000 -0.217 0.000 0.929 132 F CB -2.063 36.859 39.000 -0.130 0.000 0.873 132 F HN 1.074 nan 8.300 nan 0.000 0.787 133 G N -1.166 107.491 108.800 -0.238 0.000 2.176 133 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 133 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 133 G C 0.861 175.683 174.900 -0.130 0.000 0.979 133 G CA 0.845 45.828 45.100 -0.194 0.000 0.641 133 G HN 1.189 nan 8.290 nan 0.000 0.530 134 T N -2.080 112.407 114.554 -0.111 0.000 3.081 134 T HA 0.493 4.842 4.350 -0.001 0.000 0.250 134 T C 0.851 175.506 174.700 -0.076 0.000 1.100 134 T CA 0.550 62.609 62.100 -0.069 0.000 1.038 134 T CB 0.743 69.591 68.868 -0.034 0.000 0.962 134 T HN 0.602 nan 8.240 nan 0.000 0.516 135 V N 2.815 122.662 119.914 -0.111 0.000 2.408 135 V HA 0.619 4.738 4.120 -0.001 0.000 0.267 135 V C 0.951 177.066 176.094 0.036 0.000 1.047 135 V CA -1.236 61.028 62.300 -0.060 0.000 0.937 135 V CB -0.028 31.746 31.823 -0.082 0.000 0.999 135 V HN 0.672 nan 8.190 nan 0.000 0.472 136 A N 3.893 126.742 122.820 0.049 0.000 2.498 136 A HA 0.269 4.589 4.320 -0.001 0.000 0.239 136 A C 0.944 178.610 177.584 0.137 0.000 1.068 136 A CA 0.258 52.337 52.037 0.071 0.000 0.766 136 A CB -0.379 18.654 19.000 0.054 0.000 1.003 136 A HN 1.128 nan 8.150 nan 0.000 0.497 137 D N 0.145 120.604 120.400 0.099 0.000 2.713 137 D HA -0.273 4.366 4.640 -0.001 0.000 0.231 137 D C 0.293 176.697 176.300 0.172 0.000 1.173 137 D CA 1.555 55.618 54.000 0.106 0.000 0.628 137 D CB -1.318 39.533 40.800 0.085 0.000 1.033 137 D HN 0.718 nan 8.370 nan 0.000 0.419 138 Y N 0.420 120.762 120.300 0.070 0.000 2.030 138 Y HA -0.258 4.292 4.550 -0.001 0.000 0.274 138 Y C 1.795 177.874 175.900 0.297 0.000 1.153 138 Y CA 2.194 60.406 58.100 0.187 0.000 1.115 138 Y CB -0.592 37.870 38.460 0.004 0.000 0.969 138 Y HN 0.183 nan 8.280 nan 0.000 0.488 139 F N 0.042 120.017 119.950 0.041 0.000 2.115 139 F HA -0.285 4.241 4.527 -0.001 0.000 0.300 139 F C 2.635 178.391 175.800 -0.073 0.000 1.092 139 F CA 1.258 59.209 58.000 -0.081 0.000 1.245 139 F CB -1.600 37.354 39.000 -0.076 0.000 0.995 139 F HN 0.221 nan 8.300 nan 0.000 0.481 140 A N -0.661 122.243 122.820 0.141 0.000 1.872 140 A HA -0.127 4.192 4.320 -0.001 0.000 0.214 140 A C 2.167 179.713 177.584 -0.063 0.000 1.187 140 A CA 1.029 53.092 52.037 0.044 0.000 0.614 140 A CB -0.523 18.502 19.000 0.041 0.000 0.826 140 A HN 0.284 nan 8.150 nan 0.000 0.442 141 Q N -0.151 119.583 119.800 -0.110 0.000 2.167 141 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 141 Q C 2.349 177.940 176.000 -0.682 0.000 0.970 141 Q CA 1.495 57.104 55.803 -0.322 0.000 0.855 141 Q CB -0.847 27.775 28.738 -0.193 0.000 0.911 141 Q HN 0.617 nan 8.270 nan 0.000 0.438 142 S N 1.381 116.742 115.700 -0.565 0.000 2.370 142 S HA -0.168 4.302 4.470 -0.001 0.000 0.226 142 S C 1.599 176.015 174.600 -0.307 0.000 1.033 142 S CA 1.380 59.286 58.200 -0.490 0.000 1.011 142 S CB -0.071 62.925 63.200 -0.341 0.000 0.852 142 S HN 0.329 nan 8.310 nan 0.000 0.457 143 N N 0.843 119.428 118.700 -0.193 0.000 2.348 143 N HA -0.029 4.711 4.740 -0.001 0.000 0.185 143 N C 1.072 176.486 175.510 -0.161 0.000 1.019 143 N CA 0.993 53.957 53.050 -0.144 0.000 0.880 143 N CB -0.107 38.342 38.487 -0.064 0.000 0.965 143 N HN 0.393 nan 8.380 nan 0.000 0.437 144 K N -0.622 119.648 120.400 -0.217 0.000 2.358 144 K HA 0.286 4.605 4.320 -0.001 0.000 0.200 144 K C 0.065 176.537 176.600 -0.214 0.000 1.030 144 K CA 0.076 56.250 56.287 -0.188 0.000 1.097 144 K CB 0.540 32.939 32.500 -0.169 0.000 0.862 144 K HN 0.066 nan 8.250 nan 0.000 0.534 145 N N 0.658 119.179 118.700 -0.299 0.000 2.338 145 N HA 0.135 4.875 4.740 -0.001 0.000 0.251 145 N C -0.877 174.635 175.510 0.003 0.000 1.199 145 N CA 0.041 52.951 53.050 -0.233 0.000 0.879 145 N CB 1.025 39.165 38.487 -0.578 0.000 1.159 145 N HN 0.007 nan 8.380 nan 0.000 0.514 146 I N 1.449 122.030 120.570 0.019 0.000 2.354 146 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 146 I C 0.495 176.668 176.117 0.094 0.000 0.989 146 I CA -0.271 61.113 61.300 0.139 0.000 1.188 146 I CB 1.389 39.429 38.000 0.066 0.000 1.342 146 I HN -0.229 nan 8.210 nan 0.000 0.457 147 T N 6.784 121.443 114.554 0.175 0.000 2.771 147 T HA 0.477 4.826 4.350 -0.001 0.000 0.291 147 T C 0.249 175.013 174.700 0.106 0.000 0.954 147 T CA -0.270 61.885 62.100 0.091 0.000 1.045 147 T CB 0.956 69.901 68.868 0.128 0.000 0.917 147 T HN 0.169 nan 8.240 nan 0.000 0.484 148 I N 4.978 125.554 120.570 0.009 0.000 2.354 148 I HA 0.343 4.512 4.170 -0.001 0.000 0.286 148 I C -0.360 175.750 176.117 -0.012 0.000 1.007 148 I CA -0.614 60.693 61.300 0.012 0.000 1.167 148 I CB 1.140 39.120 38.000 -0.033 0.000 1.320 148 I HN 0.504 nan 8.210 nan 0.000 0.458 149 L N 7.474 128.713 121.223 0.027 0.000 2.294 149 L HA 0.496 4.835 4.340 -0.001 0.000 0.283 149 L C 0.063 177.010 176.870 0.129 0.000 1.015 149 L CA -0.973 53.901 54.840 0.057 0.000 0.831 149 L CB 1.665 43.752 42.059 0.046 0.000 1.217 149 L HN 0.342 nan 8.230 nan 0.000 0.420 150 V N 0.585 120.593 119.914 0.157 0.000 2.539 150 V HA 0.441 4.561 4.120 -0.001 0.000 0.292 150 V C -0.125 176.111 176.094 0.236 0.000 1.045 150 V CA -0.670 61.723 62.300 0.155 0.000 0.945 150 V CB 1.392 33.277 31.823 0.104 0.000 0.993 150 V HN 0.774 nan 8.190 nan 0.000 0.464 151 Q N 3.973 123.898 119.800 0.208 0.000 2.274 151 Q HA 0.512 4.851 4.340 -0.001 0.000 0.256 151 Q C -1.009 175.067 176.000 0.127 0.000 0.927 151 Q CA -0.631 55.315 55.803 0.239 0.000 0.939 151 Q CB 2.037 30.892 28.738 0.195 0.000 1.201 151 Q HN 0.658 nan 8.270 nan 0.000 0.426 152 I N 3.656 124.295 120.570 0.115 0.000 2.306 152 I HA 0.097 4.266 4.170 -0.001 0.000 0.288 152 I C 0.550 176.674 176.117 0.011 0.000 1.036 152 I CA 0.109 61.446 61.300 0.061 0.000 1.221 152 I CB 0.414 38.447 38.000 0.055 0.000 1.385 152 I HN 0.812 nan 8.210 nan 0.000 0.472 153 E N 3.983 124.175 120.200 -0.014 0.000 3.313 153 E HA 0.226 4.575 4.350 -0.001 0.000 0.164 153 E C -0.518 176.111 176.600 0.049 0.000 0.947 153 E CA -0.419 55.945 56.400 -0.059 0.000 1.390 153 E CB 0.439 30.003 29.700 -0.227 0.000 1.058 153 E HN 0.425 nan 8.360 nan 0.000 0.436 154 S N -0.624 115.148 115.700 0.120 0.000 2.607 154 S HA 0.211 4.680 4.470 -0.001 0.000 0.273 154 S C 0.540 175.209 174.600 0.114 0.000 1.148 154 S CA -0.701 57.608 58.200 0.181 0.000 0.833 154 S CB 2.164 65.540 63.200 0.292 0.000 1.130 154 S HN -0.014 nan 8.310 nan 0.000 0.470 155 Q N 0.880 120.737 119.800 0.095 0.000 2.124 155 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 155 Q C 2.046 178.087 176.000 0.069 0.000 0.977 155 Q CA 2.311 58.155 55.803 0.069 0.000 0.850 155 Q CB -0.427 28.341 28.738 0.050 0.000 0.901 155 Q HN 0.839 nan 8.270 nan 0.000 0.429 156 Q N -1.264 118.581 119.800 0.074 0.000 2.084 156 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 156 Q C 1.830 177.872 176.000 0.070 0.000 0.978 156 Q CA 1.480 57.322 55.803 0.065 0.000 0.844 156 Q CB -0.510 28.265 28.738 0.062 0.000 0.898 156 Q HN 0.555 nan 8.270 nan 0.000 0.426 157 G N -0.092 108.761 108.800 0.088 0.000 2.418 157 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 157 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 157 G C 1.401 176.340 174.900 0.065 0.000 1.158 157 G CA 1.002 46.150 45.100 0.080 0.000 0.771 157 G HN 0.296 nan 8.290 nan 0.000 0.545 158 V N 1.462 121.420 119.914 0.073 0.000 2.343 158 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 158 V C 2.548 178.703 176.094 0.102 0.000 1.051 158 V CA 2.103 64.457 62.300 0.089 0.000 1.036 158 V CB -0.409 31.478 31.823 0.105 0.000 0.654 158 V HN 0.285 nan 8.190 nan 0.000 0.451 159 D N 0.512 120.962 120.400 0.082 0.000 2.182 159 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 159 D C 1.465 177.803 176.300 0.063 0.000 0.986 159 D CA 1.167 55.211 54.000 0.074 0.000 0.847 159 D CB -0.308 40.523 40.800 0.052 0.000 0.942 159 D HN 0.436 nan 8.370 nan 0.000 0.467 160 N N 0.254 118.983 118.700 0.048 0.000 2.238 160 N HA -0.005 4.734 4.740 -0.001 0.000 0.222 160 N C 1.532 177.044 175.510 0.004 0.000 1.133 160 N CA -0.063 53.002 53.050 0.026 0.000 0.854 160 N CB 1.184 39.685 38.487 0.023 0.000 1.041 160 N HN -0.004 nan 8.380 nan 0.000 0.510 161 V N 1.105 121.024 119.914 0.008 0.000 2.380 161 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 161 V C 1.583 177.621 176.094 -0.094 0.000 1.063 161 V CA 1.981 64.263 62.300 -0.030 0.000 1.055 161 V CB -0.066 31.728 31.823 -0.048 0.000 0.657 161 V HN 0.228 nan 8.190 nan 0.000 0.455 162 D N 0.188 120.540 120.400 -0.079 0.000 2.097 162 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 162 D C 2.194 178.283 176.300 -0.351 0.000 0.984 162 D CA 1.679 55.565 54.000 -0.190 0.000 0.826 162 D CB -0.196 40.644 40.800 0.066 0.000 0.973 162 D HN 0.562 nan 8.370 nan 0.000 0.460 163 A N 0.928 123.662 122.820 -0.144 0.000 1.933 163 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 163 A C 2.343 179.851 177.584 -0.126 0.000 1.175 163 A CA 0.796 52.766 52.037 -0.111 0.000 0.628 163 A CB -0.603 18.372 19.000 -0.040 0.000 0.814 163 A HN 0.169 nan 8.150 nan 0.000 0.444 164 I N -0.395 120.109 120.570 -0.110 0.000 2.163 164 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 164 I C 2.935 178.987 176.117 -0.109 0.000 1.081 164 I CA 1.091 62.346 61.300 -0.075 0.000 1.353 164 I CB -0.348 37.634 38.000 -0.030 0.000 1.054 164 I HN 0.336 nan 8.210 nan 0.000 0.407 165 A N 0.600 123.308 122.820 -0.186 0.000 2.019 165 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 165 A C 2.384 179.846 177.584 -0.204 0.000 1.164 165 A CA 1.611 53.540 52.037 -0.180 0.000 0.644 165 A CB -0.621 18.266 19.000 -0.189 0.000 0.805 165 A HN 0.445 nan 8.150 nan 0.000 0.449 166 A N -0.902 121.715 122.820 -0.338 0.000 2.167 166 A HA 0.208 4.528 4.320 -0.001 0.000 0.214 166 A C 1.186 178.741 177.584 -0.048 0.000 1.151 166 A CA 0.825 52.782 52.037 -0.133 0.000 0.735 166 A CB -0.696 18.242 19.000 -0.103 0.000 0.802 166 A HN 0.310 nan 8.150 nan 0.000 0.467 167 T N 1.640 116.155 114.554 -0.065 0.000 2.853 167 T HA 0.222 4.571 4.350 -0.001 0.000 0.298 167 T C 0.121 174.803 174.700 -0.031 0.000 0.978 167 T CA 0.047 62.123 62.100 -0.039 0.000 1.152 167 T CB 0.632 69.476 68.868 -0.039 0.000 0.914 167 T HN 0.464 nan 8.240 nan 0.000 0.539 168 E N 1.725 121.909 120.200 -0.026 0.000 2.366 168 E HA 0.360 4.710 4.350 -0.001 0.000 0.266 168 E C 1.254 177.830 176.600 -0.040 0.000 1.015 168 E CA 1.128 57.510 56.400 -0.029 0.000 0.906 168 E CB -0.301 29.383 29.700 -0.027 0.000 0.979 168 E HN 0.811 nan 8.360 nan 0.000 0.443 169 G N 2.856 111.628 108.800 -0.046 0.000 2.232 169 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.226 169 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.226 169 G C -0.051 174.815 174.900 -0.056 0.000 0.996 169 G CA -0.065 45.000 45.100 -0.057 0.000 0.626 169 G HN 0.570 nan 8.290 nan 0.000 0.509 170 V N 2.821 122.708 119.914 -0.045 0.000 2.387 170 V HA 0.260 4.380 4.120 -0.001 0.000 0.260 170 V C 0.881 176.945 176.094 -0.051 0.000 1.054 170 V CA 0.511 62.789 62.300 -0.036 0.000 0.967 170 V CB 1.240 33.050 31.823 -0.021 0.000 1.036 170 V HN 0.331 nan 8.190 nan 0.000 0.481 171 D N 3.780 124.130 120.400 -0.082 0.000 2.305 171 D HA 0.152 4.791 4.640 -0.001 0.000 0.206 171 D C 0.903 177.091 176.300 -0.187 0.000 0.974 171 D CA 0.869 54.785 54.000 -0.141 0.000 0.871 171 D CB 0.975 41.662 40.800 -0.189 0.000 0.947 171 D HN 0.668 nan 8.370 nan 0.000 0.516 172 G N 0.210 108.931 108.800 -0.131 0.000 2.742 172 G HA2 0.455 4.415 3.960 -0.001 0.000 0.296 172 G HA3 0.455 4.415 3.960 -0.001 0.000 0.296 172 G C -1.375 173.668 174.900 0.238 0.000 1.436 172 G CA -0.527 44.536 45.100 -0.063 0.000 0.928 172 G HN -0.111 nan 8.290 nan 0.000 0.520 173 I N 1.790 122.601 120.570 0.401 0.000 2.328 173 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 173 I C -0.962 175.420 176.117 0.442 0.000 1.012 173 I CA -0.871 60.634 61.300 0.341 0.000 1.195 173 I CB 0.877 39.000 38.000 0.205 0.000 1.350 173 I HN 0.398 nan 8.210 nan 0.000 0.464 174 F N 7.012 127.131 119.950 0.281 0.000 2.436 174 F HA 0.521 5.048 4.527 -0.001 0.000 0.340 174 F C -0.252 175.617 175.800 0.115 0.000 1.113 174 F CA -0.567 57.534 58.000 0.168 0.000 1.022 174 F CB 1.470 40.662 39.000 0.320 0.000 1.128 174 F HN 0.097 nan 8.300 nan 0.000 0.466 175 V N 5.291 124.906 119.914 -0.498 0.000 2.407 175 V HA 0.446 4.566 4.120 -0.001 0.000 0.278 175 V C 0.472 176.289 176.094 -0.461 0.000 1.037 175 V CA -0.512 61.585 62.300 -0.338 0.000 0.900 175 V CB 1.133 32.779 31.823 -0.296 0.000 0.983 175 V HN 0.942 nan 8.190 nan 0.000 0.459 176 G N 6.465 115.197 108.800 -0.114 0.000 2.571 176 G HA2 0.385 4.345 3.960 -0.001 0.000 0.327 176 G HA3 0.385 4.345 3.960 -0.001 0.000 0.327 176 G C -1.044 173.783 174.900 -0.122 0.000 1.008 176 G CA -0.972 44.110 45.100 -0.030 0.000 1.136 176 G HN 0.590 nan 8.290 nan 0.000 0.444 177 P HA -0.183 nan 4.420 nan 0.000 0.215 177 P C 1.899 179.150 177.300 -0.081 0.000 1.157 177 P CA 1.276 64.295 63.100 -0.134 0.000 0.874 177 P CB 0.343 31.960 31.700 -0.138 0.000 0.790 178 S N 0.015 115.661 115.700 -0.090 0.000 2.356 178 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 178 S C 1.745 176.330 174.600 -0.024 0.000 1.032 178 S CA 1.603 59.764 58.200 -0.064 0.000 1.005 178 S CB -0.992 62.145 63.200 -0.104 0.000 0.867 178 S HN 0.241 nan 8.310 nan 0.000 0.449 179 D N 0.878 121.260 120.400 -0.030 0.000 2.149 179 D HA -0.017 4.622 4.640 -0.001 0.000 0.201 179 D C 1.927 178.253 176.300 0.044 0.000 0.972 179 D CA 0.501 54.521 54.000 0.034 0.000 0.835 179 D CB -0.262 40.509 40.800 -0.048 0.000 0.966 179 D HN 0.199 nan 8.370 nan 0.000 0.476 180 L N 1.258 122.477 121.223 -0.006 0.000 2.046 180 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 180 L C 2.205 179.096 176.870 0.035 0.000 1.077 180 L CA 1.720 56.566 54.840 0.009 0.000 0.747 180 L CB -0.702 41.336 42.059 -0.034 0.000 0.896 180 L HN -0.072 nan 8.230 nan 0.000 0.432 181 A N -0.414 122.423 122.820 0.030 0.000 1.883 181 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 181 A C 2.463 180.090 177.584 0.072 0.000 1.186 181 A CA 2.004 54.081 52.037 0.066 0.000 0.624 181 A CB -1.257 17.776 19.000 0.055 0.000 0.822 181 A HN 0.584 nan 8.150 nan 0.000 0.444 182 A N -0.160 122.691 122.820 0.053 0.000 1.902 182 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 182 A C 2.518 180.124 177.584 0.037 0.000 1.181 182 A CA 2.191 54.253 52.037 0.042 0.000 0.623 182 A CB -1.089 17.947 19.000 0.061 0.000 0.818 182 A HN 1.145 nan 8.150 nan 0.000 0.443 183 A N -0.359 122.501 122.820 0.066 0.000 1.978 183 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 183 A C 1.827 179.428 177.584 0.029 0.000 1.170 183 A CA 1.442 53.518 52.037 0.064 0.000 0.636 183 A CB -0.528 18.531 19.000 0.098 0.000 0.810 183 A HN 0.485 nan 8.150 nan 0.000 0.448 184 L N -1.018 120.225 121.223 0.034 0.000 2.629 184 L HA 0.243 4.582 4.340 -0.001 0.000 0.230 184 L C 1.426 178.233 176.870 -0.105 0.000 1.151 184 L CA 0.378 55.234 54.840 0.027 0.000 0.924 184 L CB -0.524 41.605 42.059 0.116 0.000 1.137 184 L HN 0.568 nan 8.230 nan 0.000 0.457 185 G N 0.361 109.064 108.800 -0.162 0.000 2.147 185 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 185 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 185 G C 0.029 174.576 174.900 -0.588 0.000 1.005 185 G CA 0.085 44.982 45.100 -0.338 0.000 0.713 185 G HN 0.657 nan 8.290 nan 0.000 0.515 186 H N -1.288 117.735 119.070 -0.078 0.000 2.624 186 H HA 0.416 4.971 4.556 -0.001 0.000 0.233 186 H C 0.526 175.838 175.328 -0.027 0.000 1.376 186 H CA -0.815 55.187 56.048 -0.076 0.000 1.137 186 H CB 0.531 30.218 29.762 -0.125 0.000 1.867 186 H HN 0.347 nan 8.280 nan 0.000 0.547 187 L N 0.972 122.215 121.223 0.033 0.000 2.640 187 L HA 0.161 4.501 4.340 -0.001 0.000 0.280 187 L C 1.302 178.197 176.870 0.041 0.000 1.229 187 L CA 1.698 56.557 54.840 0.031 0.000 0.919 187 L CB -0.088 41.977 42.059 0.011 0.000 1.168 187 L HN 0.713 nan 8.230 nan 0.000 0.496 188 G N 3.219 112.038 108.800 0.031 0.000 2.168 188 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.263 188 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.263 188 G C 0.350 175.272 174.900 0.038 0.000 0.977 188 G CA 0.470 45.583 45.100 0.023 0.000 0.659 188 G HN 0.974 nan 8.290 nan 0.000 0.533 189 N N -0.315 118.424 118.700 0.066 0.000 2.733 189 N HA 0.614 5.354 4.740 -0.001 0.000 0.271 189 N C 1.131 176.687 175.510 0.078 0.000 1.720 189 N CA 0.792 53.889 53.050 0.078 0.000 0.803 189 N CB 0.253 38.813 38.487 0.122 0.000 1.208 189 N HN 0.474 nan 8.380 nan 0.000 0.498 190 A N 0.143 122.991 122.820 0.047 0.000 2.172 190 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 190 A C 1.893 179.508 177.584 0.052 0.000 1.154 190 A CA 1.397 53.459 52.037 0.042 0.000 0.701 190 A CB -0.376 18.635 19.000 0.019 0.000 0.789 190 A HN 0.572 nan 8.150 nan 0.000 0.465 191 S N -0.885 114.840 115.700 0.041 0.000 2.561 191 S HA -0.045 4.424 4.470 -0.001 0.000 0.225 191 S C 0.861 175.464 174.600 0.005 0.000 0.977 191 S CA -0.153 58.061 58.200 0.024 0.000 0.926 191 S CB -0.664 62.533 63.200 -0.005 0.000 0.769 191 S HN 0.642 nan 8.310 nan 0.000 0.533 192 H N 3.373 122.382 119.070 -0.103 0.000 3.001 192 H HA 0.109 4.664 4.556 -0.001 0.000 0.334 192 H C -1.835 173.400 175.328 -0.156 0.000 1.034 192 H CA -0.830 55.097 56.048 -0.202 0.000 1.420 192 H CB 0.922 30.377 29.762 -0.513 0.000 1.405 192 H HN 0.025 nan 8.280 nan 0.000 0.593 193 P HA -0.177 nan 4.420 nan 0.000 0.216 193 P C 1.003 178.335 177.300 0.053 0.000 1.154 193 P CA 1.562 64.588 63.100 -0.123 0.000 0.865 193 P CB 0.328 31.893 31.700 -0.225 0.000 0.789 194 D N -1.313 119.230 120.400 0.238 0.000 2.219 194 D HA -0.072 4.568 4.640 -0.001 0.000 0.205 194 D C 1.902 178.246 176.300 0.074 0.000 0.970 194 D CA 0.923 55.006 54.000 0.138 0.000 0.851 194 D CB -0.285 40.601 40.800 0.143 0.000 0.943 194 D HN 0.052 nan 8.370 nan 0.000 0.488 195 V N 1.195 121.148 119.914 0.065 0.000 2.488 195 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 195 V C 2.490 178.616 176.094 0.053 0.000 1.046 195 V CA 1.080 63.406 62.300 0.044 0.000 1.053 195 V CB -0.284 31.561 31.823 0.036 0.000 0.679 195 V HN 0.083 nan 8.190 nan 0.000 0.458 196 Q N 0.466 120.324 119.800 0.097 0.000 2.084 196 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 196 Q C 2.273 178.345 176.000 0.121 0.000 0.978 196 Q CA 1.549 57.472 55.803 0.201 0.000 0.844 196 Q CB -0.303 28.584 28.738 0.249 0.000 0.898 196 Q HN 0.624 nan 8.270 nan 0.000 0.426 197 K N 0.270 120.688 120.400 0.030 0.000 2.057 197 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 197 K C 2.108 178.677 176.600 -0.052 0.000 1.050 197 K CA 1.105 57.360 56.287 -0.053 0.000 0.935 197 K CB -0.157 32.318 32.500 -0.041 0.000 0.715 197 K HN 0.123 nan 8.250 nan 0.000 0.439 198 A N 1.549 124.360 122.820 -0.014 0.000 1.902 198 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 198 A C 2.123 179.674 177.584 -0.054 0.000 1.181 198 A CA 1.259 53.301 52.037 0.009 0.000 0.623 198 A CB -0.592 18.418 19.000 0.016 0.000 0.818 198 A HN 0.167 nan 8.150 nan 0.000 0.443 199 I N -0.890 119.599 120.570 -0.135 0.000 2.179 199 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 199 I C 2.821 178.585 176.117 -0.588 0.000 1.088 199 I CA 1.899 62.973 61.300 -0.378 0.000 1.357 199 I CB -0.388 37.399 38.000 -0.354 0.000 1.051 199 I HN 0.495 nan 8.210 nan 0.000 0.409 200 Q N 0.047 119.618 119.800 -0.381 0.000 2.170 200 Q HA -0.293 4.047 4.340 -0.001 0.000 0.203 200 Q C 2.203 178.088 176.000 -0.191 0.000 0.976 200 Q CA 1.692 57.229 55.803 -0.443 0.000 0.858 200 Q CB -0.080 28.134 28.738 -0.873 0.000 0.907 200 Q HN 0.535 nan 8.270 nan 0.000 0.433 201 H N 0.191 119.135 119.070 -0.211 0.000 2.353 201 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 201 H C 1.674 176.981 175.328 -0.035 0.000 1.090 201 H CA 2.017 58.003 56.048 -0.102 0.000 1.327 201 H CB -0.178 29.534 29.762 -0.083 0.000 1.383 201 H HN 0.277 nan 8.280 nan 0.000 0.508 202 I N -0.491 119.966 120.570 -0.189 0.000 2.179 202 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 202 I C 1.779 177.939 176.117 0.071 0.000 1.088 202 I CA 0.780 61.995 61.300 -0.142 0.000 1.357 202 I CB -0.348 37.602 38.000 -0.083 0.000 1.051 202 I HN 0.193 nan 8.210 nan 0.000 0.409 203 F N 1.445 121.362 119.950 -0.055 0.000 2.095 203 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 203 F C 2.342 178.134 175.800 -0.014 0.000 1.104 203 F CA 1.322 59.318 58.000 -0.007 0.000 1.232 203 F CB -1.673 37.364 39.000 0.062 0.000 0.987 203 F HN 0.210 nan 8.300 nan 0.000 0.475 204 N N -0.282 118.512 118.700 0.158 0.000 2.166 204 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 204 N C 1.823 177.354 175.510 0.033 0.000 1.019 204 N CA 0.634 53.725 53.050 0.068 0.000 0.856 204 N CB -0.006 38.499 38.487 0.031 0.000 0.993 204 N HN 0.043 nan 8.380 nan 0.000 0.426 205 R N 0.959 121.438 120.500 -0.035 0.000 2.115 205 R HA 0.089 4.428 4.340 -0.001 0.000 0.226 205 R C 2.063 178.452 176.300 0.148 0.000 1.100 205 R CA 0.641 56.751 56.100 0.016 0.000 0.980 205 R CB -0.987 29.238 30.300 -0.124 0.000 0.875 205 R HN 0.233 nan 8.270 nan 0.000 0.445 206 A N 0.444 123.330 122.820 0.109 0.000 1.877 206 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 206 A C 2.381 180.042 177.584 0.129 0.000 1.186 206 A CA 2.018 54.135 52.037 0.132 0.000 0.620 206 A CB -0.777 18.302 19.000 0.132 0.000 0.822 206 A HN 0.340 nan 8.150 nan 0.000 0.443 207 S N -0.223 115.533 115.700 0.094 0.000 2.383 207 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 207 S C 2.116 176.732 174.600 0.027 0.000 1.030 207 S CA 1.604 59.838 58.200 0.057 0.000 1.002 207 S CB -0.512 62.718 63.200 0.050 0.000 0.829 207 S HN 0.886 nan 8.310 nan 0.000 0.467 208 A N -0.077 122.750 122.820 0.012 0.000 2.076 208 A HA -0.078 4.242 4.320 -0.001 0.000 0.220 208 A C 1.416 178.825 177.584 -0.292 0.000 1.160 208 A CA 1.727 53.690 52.037 -0.124 0.000 0.653 208 A CB -0.717 18.194 19.000 -0.148 0.000 0.801 208 A HN 0.776 nan 8.150 nan 0.000 0.455 209 H N -1.936 117.136 119.070 0.003 0.000 2.528 209 H HA 0.405 4.960 4.556 -0.001 0.000 0.282 209 H C 1.349 176.675 175.328 -0.003 0.000 1.097 209 H CA 0.241 56.289 56.048 0.001 0.000 1.121 209 H CB 0.219 29.982 29.762 0.002 0.000 1.590 209 H HN 0.505 nan 8.280 nan 0.000 0.553 210 G N 1.110 109.943 108.800 0.055 0.000 2.179 210 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.257 210 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.257 210 G C -0.107 174.812 174.900 0.032 0.000 1.010 210 G CA -0.007 45.111 45.100 0.030 0.000 0.736 210 G HN 0.151 nan 8.290 nan 0.000 0.513 211 K N 0.767 121.202 120.400 0.058 0.000 2.182 211 K HA 0.511 4.831 4.320 -0.001 0.000 0.262 211 K C -2.190 174.443 176.600 0.056 0.000 0.957 211 K CA -2.241 54.070 56.287 0.040 0.000 0.842 211 K CB 2.278 34.811 32.500 0.055 0.000 1.099 211 K HN 0.146 nan 8.250 nan 0.000 0.438 212 P HA 0.058 nan 4.420 nan 0.000 0.272 212 P C -0.460 177.006 177.300 0.275 0.000 1.230 212 P CA -0.244 62.920 63.100 0.106 0.000 0.788 212 P CB 0.756 32.485 31.700 0.048 0.000 0.949 213 S N 0.113 115.913 115.700 0.167 0.000 2.621 213 S HA 0.889 5.359 4.470 -0.001 0.000 0.302 213 S C -0.026 174.272 174.600 -0.504 0.000 1.093 213 S CA -0.673 57.515 58.200 -0.020 0.000 1.017 213 S CB 1.766 64.784 63.200 -0.302 0.000 1.077 213 S HN 0.726 nan 8.310 nan 0.000 0.517 214 G N -0.097 108.121 108.800 -0.971 0.000 2.708 214 G HA2 0.778 4.737 3.960 -0.001 0.000 0.289 214 G HA3 0.778 4.737 3.960 -0.001 0.000 0.289 214 G C -1.616 172.742 174.900 -0.903 0.000 1.416 214 G CA -0.837 43.405 45.100 -1.431 0.000 0.829 214 G HN 1.079 nan 8.290 nan 0.000 0.480 215 I N -1.227 118.898 120.570 -0.741 0.000 2.961 215 I HA 0.501 4.671 4.170 -0.001 0.000 0.303 215 I C -2.057 173.879 176.117 -0.302 0.000 1.505 215 I CA -0.990 59.756 61.300 -0.923 0.000 0.964 215 I CB 2.180 39.901 38.000 -0.465 0.000 1.348 215 I HN 0.611 nan 8.210 nan 0.000 0.508 216 L N 5.320 126.397 121.223 -0.243 0.000 2.272 216 L HA 0.874 5.213 4.340 -0.001 0.000 0.289 216 L C -0.807 176.037 176.870 -0.043 0.000 1.032 216 L CA -0.025 54.818 54.840 0.004 0.000 0.810 216 L CB 1.100 43.060 42.059 -0.165 0.000 1.205 216 L HN 0.590 nan 8.230 nan 0.000 0.422 217 A N 6.962 129.808 122.820 0.043 0.000 2.855 217 A HA 0.594 4.913 4.320 -0.001 0.000 0.313 217 A C -2.197 175.408 177.584 0.035 0.000 1.173 217 A CA -0.700 51.390 52.037 0.089 0.000 0.753 217 A CB 0.569 19.721 19.000 0.254 0.000 1.200 217 A HN 0.642 nan 8.150 nan 0.000 0.442 218 P HA -0.006 nan 4.420 nan 0.000 0.230 218 P C 0.249 177.544 177.300 -0.008 0.000 1.158 218 P CA 0.747 63.839 63.100 -0.014 0.000 0.769 218 P CB 0.198 31.872 31.700 -0.043 0.000 0.807 219 V N 1.651 121.554 119.914 -0.019 0.000 2.383 219 V HA 0.109 4.228 4.120 -0.001 0.000 0.275 219 V C 1.978 178.042 176.094 -0.049 0.000 1.036 219 V CA -0.206 62.073 62.300 -0.035 0.000 0.889 219 V CB 1.076 32.867 31.823 -0.053 0.000 0.985 219 V HN 0.022 nan 8.190 nan 0.000 0.459 220 E N 4.314 124.492 120.200 -0.037 0.000 2.086 220 E HA -0.282 4.067 4.350 -0.001 0.000 0.200 220 E C 2.133 178.678 176.600 -0.091 0.000 1.012 220 E CA 1.892 58.267 56.400 -0.041 0.000 0.812 220 E CB 0.063 29.749 29.700 -0.024 0.000 0.743 220 E HN 0.896 nan 8.360 nan 0.000 0.453 221 A N 1.211 123.965 122.820 -0.110 0.000 1.940 221 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 221 A C 1.798 179.216 177.584 -0.276 0.000 1.176 221 A CA 2.036 53.978 52.037 -0.158 0.000 0.631 221 A CB -0.501 18.418 19.000 -0.135 0.000 0.814 221 A HN 0.300 nan 8.150 nan 0.000 0.446 222 D N -0.034 120.181 120.400 -0.308 0.000 2.097 222 D HA -0.012 4.628 4.640 -0.001 0.000 0.197 222 D C 2.308 178.196 176.300 -0.685 0.000 0.984 222 D CA 1.471 55.115 54.000 -0.592 0.000 0.826 222 D CB -0.577 40.001 40.800 -0.370 0.000 0.973 222 D HN 0.415 nan 8.370 nan 0.000 0.460 223 A N 1.450 124.122 122.820 -0.247 0.000 1.883 223 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 223 A C 2.180 179.695 177.584 -0.115 0.000 1.186 223 A CA 1.434 53.435 52.037 -0.060 0.000 0.624 223 A CB -0.510 18.503 19.000 0.022 0.000 0.822 223 A HN 0.138 nan 8.150 nan 0.000 0.444 224 R N -1.176 119.228 120.500 -0.159 0.000 2.115 224 R HA -0.087 4.253 4.340 -0.001 0.000 0.230 224 R C 2.501 178.668 176.300 -0.220 0.000 1.111 224 R CA 1.323 57.344 56.100 -0.132 0.000 0.976 224 R CB -0.303 29.936 30.300 -0.102 0.000 0.870 224 R HN 0.611 nan 8.270 nan 0.000 0.445 225 R N 0.218 120.461 120.500 -0.429 0.000 2.075 225 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 225 R C 1.703 177.572 176.300 -0.719 0.000 1.126 225 R CA 1.480 57.200 56.100 -0.633 0.000 0.963 225 R CB -0.176 29.590 30.300 -0.890 0.000 0.858 225 R HN 0.162 nan 8.270 nan 0.000 0.435 226 Y N 0.896 120.930 120.300 -0.444 0.000 2.224 226 Y HA -0.154 4.396 4.550 -0.001 0.000 0.289 226 Y C 2.131 178.027 175.900 -0.006 0.000 1.146 226 Y CA 0.827 58.838 58.100 -0.148 0.000 1.182 226 Y CB -0.598 37.880 38.460 0.030 0.000 0.983 226 Y HN 0.060 nan 8.280 nan 0.000 0.524 227 L N -0.497 120.774 121.223 0.080 0.000 2.046 227 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 227 L C 2.426 179.351 176.870 0.091 0.000 1.077 227 L CA 1.562 56.442 54.840 0.066 0.000 0.747 227 L CB -0.376 41.710 42.059 0.046 0.000 0.896 227 L HN 0.082 nan 8.230 nan 0.000 0.432 228 E N -0.544 119.695 120.200 0.065 0.000 2.204 228 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 228 E C 1.733 178.526 176.600 0.321 0.000 0.989 228 E CA 1.038 57.518 56.400 0.134 0.000 0.824 228 E CB -0.097 29.653 29.700 0.083 0.000 0.756 228 E HN 0.350 nan 8.360 nan 0.000 0.477 229 W N -0.370 121.024 121.300 0.157 0.000 2.937 229 W HA 0.312 4.972 4.660 -0.001 0.000 0.245 229 W C 1.352 177.968 176.519 0.161 0.000 1.306 229 W CA 1.044 58.518 57.345 0.214 0.000 1.470 229 W CB -0.165 29.539 29.460 0.407 0.000 1.132 229 W HN 0.308 nan 8.180 nan 0.000 0.675 230 G N -1.276 107.681 108.800 0.263 0.000 2.211 230 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.201 230 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.201 230 G C 0.510 175.365 174.900 -0.075 0.000 0.997 230 G CA -0.342 44.816 45.100 0.096 0.000 0.652 230 G HN 0.406 nan 8.290 nan 0.000 0.500 231 A N 0.429 123.100 122.820 -0.248 0.000 2.445 231 A HA 0.667 4.986 4.320 -0.001 0.000 0.242 231 A C 1.480 178.976 177.584 -0.147 0.000 1.075 231 A CA 1.691 53.438 52.037 -0.484 0.000 0.777 231 A CB 0.399 18.921 19.000 -0.796 0.000 1.013 231 A HN 1.389 nan 8.150 nan 0.000 0.493 232 T N -1.368 113.151 114.554 -0.057 0.000 3.019 232 T HA 0.231 4.580 4.350 -0.001 0.000 0.247 232 T C 0.128 174.975 174.700 0.244 0.000 0.992 232 T CA 0.386 62.548 62.100 0.102 0.000 1.036 232 T CB -0.186 68.749 68.868 0.112 0.000 1.063 232 T HN 0.884 nan 8.240 nan 0.000 0.476 233 F N 2.808 122.799 119.950 0.068 0.000 2.309 233 F HA 0.823 5.350 4.527 -0.001 0.000 0.366 233 F C -1.120 175.015 175.800 0.557 0.000 1.104 233 F CA -2.555 55.570 58.000 0.209 0.000 1.179 233 F CB 0.190 39.078 39.000 -0.187 0.000 1.437 233 F HN -0.191 nan 8.300 nan 0.000 0.528 234 V N 3.639 123.897 119.914 0.573 0.000 2.384 234 V HA 0.731 4.851 4.120 -0.001 0.000 0.287 234 V C 0.331 176.712 176.094 0.478 0.000 1.020 234 V CA -1.013 61.549 62.300 0.438 0.000 0.850 234 V CB 1.128 33.094 31.823 0.238 0.000 0.987 234 V HN 0.981 nan 8.190 nan 0.000 0.436 235 A N 4.157 127.215 122.820 0.397 0.000 2.309 235 A HA 0.535 4.855 4.320 -0.001 0.000 0.290 235 A C 0.727 178.374 177.584 0.105 0.000 1.206 235 A CA -0.105 51.987 52.037 0.091 0.000 0.850 235 A CB 0.843 19.963 19.000 0.200 0.000 1.118 235 A HN 1.431 nan 8.150 nan 0.000 0.523 236 V N 0.932 120.887 119.914 0.068 0.000 3.596 236 V HA 0.616 4.736 4.120 -0.001 0.000 0.289 236 V C 0.684 176.808 176.094 0.049 0.000 1.336 236 V CA 0.607 62.962 62.300 0.092 0.000 1.137 236 V CB -1.158 30.762 31.823 0.161 0.000 0.966 236 V HN 1.573 nan 8.190 nan 0.000 0.428 237 G N 0.011 108.804 108.800 -0.011 0.000 2.323 237 G HA2 0.514 4.473 3.960 -0.001 0.000 0.291 237 G HA3 0.514 4.473 3.960 -0.001 0.000 0.291 237 G C -0.977 173.897 174.900 -0.043 0.000 1.278 237 G CA 0.045 45.133 45.100 -0.020 0.000 0.860 237 G HN 1.189 nan 8.290 nan 0.000 0.504 238 S N -1.119 114.573 115.700 -0.014 0.000 2.579 238 S HA 0.578 5.047 4.470 -0.001 0.000 0.272 238 S C 0.517 175.133 174.600 0.027 0.000 1.141 238 S CA 0.506 58.723 58.200 0.028 0.000 0.843 238 S CB 2.193 65.444 63.200 0.085 0.000 1.122 238 S HN 1.032 nan 8.310 nan 0.000 0.468 239 D N 1.256 121.668 120.400 0.020 0.000 2.144 239 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 239 D C 1.720 178.077 176.300 0.095 0.000 0.984 239 D CA 1.108 55.131 54.000 0.038 0.000 0.834 239 D CB -0.444 40.352 40.800 -0.006 0.000 0.955 239 D HN 0.387 nan 8.370 nan 0.000 0.465 240 L N 0.978 122.257 121.223 0.093 0.000 2.027 240 L HA 0.142 4.482 4.340 -0.001 0.000 0.206 240 L C 2.379 179.339 176.870 0.149 0.000 1.074 240 L CA 2.374 57.294 54.840 0.132 0.000 0.745 240 L CB -1.077 41.042 42.059 0.101 0.000 0.898 240 L HN 0.147 nan 8.230 nan 0.000 0.433 241 G N -0.638 108.217 108.800 0.092 0.000 2.421 241 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 241 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 241 G C 1.587 176.536 174.900 0.081 0.000 1.171 241 G CA 1.585 46.724 45.100 0.065 0.000 0.775 241 G HN 0.505 nan 8.290 nan 0.000 0.543 242 V N -2.076 117.900 119.914 0.104 0.000 2.515 242 V HA 0.021 4.140 4.120 -0.001 0.000 0.250 242 V C 2.386 178.569 176.094 0.149 0.000 1.058 242 V CA 1.706 64.073 62.300 0.112 0.000 1.064 242 V CB -0.788 31.113 31.823 0.129 0.000 0.675 242 V HN 0.177 nan 8.190 nan 0.000 0.461 243 F N 2.131 122.099 119.950 0.031 0.000 2.113 243 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 243 F C 2.569 178.384 175.800 0.025 0.000 1.103 243 F CA 2.185 60.203 58.000 0.029 0.000 1.248 243 F CB -0.413 38.603 39.000 0.027 0.000 0.999 243 F HN 0.178 nan 8.300 nan 0.000 0.475 244 R N 0.483 121.005 120.500 0.038 0.000 2.080 244 R HA -0.137 4.203 4.340 -0.001 0.000 0.236 244 R C 2.263 178.505 176.300 -0.096 0.000 1.137 244 R CA 2.307 58.369 56.100 -0.063 0.000 0.943 244 R CB -1.095 29.222 30.300 0.028 0.000 0.846 244 R HN 0.262 nan 8.270 nan 0.000 0.431 245 S N 0.226 115.904 115.700 -0.037 0.000 2.356 245 S HA -0.114 4.355 4.470 -0.001 0.000 0.223 245 S C 2.020 176.589 174.600 -0.052 0.000 1.032 245 S CA 1.250 59.431 58.200 -0.032 0.000 1.005 245 S CB -0.583 62.616 63.200 -0.002 0.000 0.867 245 S HN 0.580 nan 8.310 nan 0.000 0.449 246 A N 1.635 124.423 122.820 -0.054 0.000 1.930 246 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 246 A C 2.440 179.958 177.584 -0.111 0.000 1.175 246 A CA 2.094 54.099 52.037 -0.053 0.000 0.627 246 A CB -1.355 17.641 19.000 -0.007 0.000 0.815 246 A HN 0.649 nan 8.150 nan 0.000 0.443 247 T N -2.624 111.782 114.554 -0.246 0.000 2.857 247 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 247 T C 1.948 176.559 174.700 -0.149 0.000 1.048 247 T CA 1.551 63.486 62.100 -0.275 0.000 1.139 247 T CB -0.326 68.216 68.868 -0.543 0.000 0.874 247 T HN 0.384 nan 8.240 nan 0.000 0.455 248 Q N 1.823 121.546 119.800 -0.128 0.000 2.084 248 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 248 Q C 2.281 178.261 176.000 -0.034 0.000 0.978 248 Q CA 1.793 57.555 55.803 -0.069 0.000 0.844 248 Q CB -0.380 28.324 28.738 -0.057 0.000 0.898 248 Q HN 0.666 nan 8.270 nan 0.000 0.426 249 K N -0.636 119.745 120.400 -0.032 0.000 2.057 249 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 249 K C 1.950 178.561 176.600 0.018 0.000 1.049 249 K CA 1.322 57.603 56.287 -0.011 0.000 0.931 249 K CB -0.322 32.171 32.500 -0.012 0.000 0.714 249 K HN 0.303 nan 8.250 nan 0.000 0.440 250 L N 1.045 122.285 121.223 0.029 0.000 2.012 250 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 250 L C 2.202 179.174 176.870 0.171 0.000 1.073 250 L CA 2.199 57.101 54.840 0.104 0.000 0.748 250 L CB -0.840 41.260 42.059 0.068 0.000 0.891 250 L HN 0.242 nan 8.230 nan 0.000 0.431 251 A N -0.839 122.031 122.820 0.083 0.000 1.877 251 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 251 A C 2.008 179.660 177.584 0.112 0.000 1.186 251 A CA 1.842 53.934 52.037 0.091 0.000 0.620 251 A CB -0.899 18.115 19.000 0.023 0.000 0.822 251 A HN 0.542 nan 8.150 nan 0.000 0.443 252 D N -0.478 119.956 120.400 0.057 0.000 2.144 252 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 252 D C 1.943 178.250 176.300 0.012 0.000 0.984 252 D CA 1.753 55.770 54.000 0.029 0.000 0.834 252 D CB -0.726 40.075 40.800 0.001 0.000 0.955 252 D HN 0.394 nan 8.370 nan 0.000 0.465 253 T N -0.045 114.508 114.554 -0.001 0.000 2.803 253 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 253 T C 1.372 175.884 174.700 -0.312 0.000 1.052 253 T CA 0.871 62.872 62.100 -0.166 0.000 1.136 253 T CB -0.227 68.506 68.868 -0.225 0.000 0.864 253 T HN 0.159 nan 8.240 nan 0.000 0.467 254 F N 0.347 120.289 119.950 -0.013 0.000 2.695 254 F HA 0.302 4.829 4.527 -0.001 0.000 0.303 254 F C 0.952 176.746 175.800 -0.010 0.000 1.091 254 F CA -0.412 57.582 58.000 -0.011 0.000 1.300 254 F CB 0.133 39.127 39.000 -0.010 0.000 1.071 254 F HN -0.306 nan 8.300 nan 0.000 0.578 255 K N 2.381 122.854 120.400 0.121 0.000 2.491 255 K HA 0.002 4.321 4.320 -0.001 0.000 0.279 255 K C 0.228 176.855 176.600 0.046 0.000 1.026 255 K CA 0.430 56.759 56.287 0.070 0.000 1.070 255 K CB 0.486 33.008 32.500 0.037 0.000 0.887 255 K HN 0.203 nan 8.250 nan 0.000 0.481 256 K N 0.000 120.427 120.400 0.045 0.000 2.780 256 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 256 K CA 0.000 56.306 56.287 0.031 0.000 0.838 256 K CB 0.000 32.521 32.500 0.035 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543