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 2go5_1_1 DATA FIRST_RESID -1 DATA SEQUENCE HSMVDFFTIF SKGGLVLWcF QGVSDScTGP VNALIRSVLL QEXXXXXXXT DATA SEQUENCE HEALTLKYKL DNQFELVFVV GFQKILTLTY VDKLIDDVHR LFRDKYRTEI DATA SEQUENCE QQQSALSLLN GTFDFQNDFL RLLREAEESS KI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 174.503 175.328 -1.375 0.000 0.993 -1 H CA 0.000 54.746 56.048 -2.170 0.000 1.023 -1 H CB 0.000 29.977 29.762 0.359 0.000 1.292 0 S N 2.149 117.325 115.700 -0.872 0.000 2.660 0 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 0 S C 1.819 176.205 174.600 -0.357 0.000 0.963 0 S CA 0.970 58.879 58.200 -0.485 0.000 0.932 0 S CB -0.509 62.526 63.200 -0.276 0.000 0.775 0 S HN 0.563 nan 8.310 nan 0.000 0.531 1 M N 0.305 119.973 119.600 0.113 0.000 2.172 1 M HA -0.257 4.223 4.480 -0.000 0.000 0.239 1 M C -0.361 176.063 176.300 0.207 0.000 1.028 1 M CA 1.720 57.088 55.300 0.114 0.000 0.995 1 M CB -0.452 32.172 32.600 0.041 0.000 1.428 1 M HN 0.351 nan 8.290 nan 0.000 0.369 2 V N -0.322 119.762 119.914 0.285 0.000 2.971 2 V HA 0.231 4.351 4.120 -0.000 0.000 0.309 2 V C -0.436 175.952 176.094 0.490 0.000 1.130 2 V CA -0.736 61.811 62.300 0.411 0.000 0.964 2 V CB 2.044 34.153 31.823 0.476 0.000 1.029 2 V HN 0.197 nan 8.190 nan 0.000 0.427 3 D N 2.050 122.729 120.400 0.466 0.000 2.449 3 D HA 0.211 4.851 4.640 -0.000 0.000 0.210 3 D C -0.471 176.141 176.300 0.520 0.000 1.094 3 D CA 0.752 55.011 54.000 0.431 0.000 0.846 3 D CB 1.492 42.452 40.800 0.266 0.000 1.003 3 D HN 0.322 nan 8.370 nan 0.000 0.504 4 F N 0.907 121.099 119.950 0.404 0.000 2.615 4 F HA 0.501 5.028 4.527 -0.000 0.000 0.312 4 F C -2.249 173.848 175.800 0.495 0.000 1.119 4 F CA -1.175 57.050 58.000 0.376 0.000 0.979 4 F CB 1.848 40.998 39.000 0.250 0.000 1.266 4 F HN -0.307 nan 8.300 nan 0.000 0.444 5 F N 4.114 123.688 119.950 -0.627 0.000 2.651 5 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 5 F C -1.237 174.168 175.800 -0.657 0.000 1.186 5 F CA -0.344 57.426 58.000 -0.384 0.000 1.046 5 F CB 1.661 40.627 39.000 -0.057 0.000 1.296 5 F HN 0.596 nan 8.300 nan 0.000 0.497 6 T N 6.780 121.294 114.554 -0.066 0.000 2.909 6 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 6 T C -1.369 173.419 174.700 0.147 0.000 1.073 6 T CA -0.439 61.648 62.100 -0.023 0.000 0.999 6 T CB 1.105 69.934 68.868 -0.066 0.000 1.098 6 T HN 0.451 nan 8.240 nan 0.000 0.477 7 I N 5.669 126.268 120.570 0.049 0.000 2.418 7 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 7 I C -0.990 174.969 176.117 -0.263 0.000 1.008 7 I CA -0.933 60.150 61.300 -0.362 0.000 1.104 7 I CB 1.234 38.825 38.000 -0.682 0.000 1.264 7 I HN 0.633 nan 8.210 nan 0.000 0.438 8 F N 3.298 123.006 119.950 -0.404 0.000 2.613 8 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 8 F C 0.023 175.654 175.800 -0.281 0.000 1.075 8 F CA -1.116 56.703 58.000 -0.301 0.000 0.945 8 F CB 0.967 39.849 39.000 -0.197 0.000 1.310 8 F HN 0.386 nan 8.300 nan 0.000 0.467 9 S N 0.476 116.167 115.700 -0.014 0.000 2.603 9 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 9 S C 0.578 175.201 174.600 0.039 0.000 1.317 9 S CA -0.695 57.476 58.200 -0.048 0.000 1.012 9 S CB 1.292 64.483 63.200 -0.015 0.000 0.926 9 S HN 0.826 nan 8.310 nan 0.000 0.539 10 K N 1.169 121.563 120.400 -0.010 0.000 2.360 10 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 10 K C 2.018 178.644 176.600 0.043 0.000 1.046 10 K CA 0.976 57.272 56.287 0.015 0.000 0.945 10 K CB -0.699 31.792 32.500 -0.014 0.000 0.750 10 K HN 0.855 nan 8.250 nan 0.000 0.464 11 G N 0.132 108.954 108.800 0.037 0.000 2.534 11 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 11 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 11 G C 0.931 175.844 174.900 0.023 0.000 1.128 11 G CA 0.734 45.849 45.100 0.025 0.000 0.784 11 G HN 0.424 nan 8.290 nan 0.000 0.542 12 G N -1.130 107.705 108.800 0.058 0.000 2.184 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 12 G C 0.234 175.118 174.900 -0.026 0.000 0.995 12 G CA -0.025 45.081 45.100 0.010 0.000 0.651 12 G HN 0.451 nan 8.290 nan 0.000 0.511 13 L N 2.196 123.427 121.223 0.012 0.000 2.315 13 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 13 L C 0.820 177.685 176.870 -0.008 0.000 1.089 13 L CA -0.670 54.159 54.840 -0.018 0.000 0.833 13 L CB 1.276 43.323 42.059 -0.021 0.000 1.170 13 L HN 0.009 nan 8.230 nan 0.000 0.442 14 V N 6.629 126.516 119.914 -0.045 0.000 2.479 14 V HA -0.010 4.110 4.120 -0.000 0.000 0.281 14 V C 1.060 177.108 176.094 -0.077 0.000 1.031 14 V CA 0.162 62.446 62.300 -0.027 0.000 1.038 14 V CB 1.115 32.893 31.823 -0.075 0.000 0.981 14 V HN 0.741 nan 8.190 nan 0.000 0.478 15 L N 3.815 124.951 121.223 -0.144 0.000 2.357 15 L HA 0.335 4.675 4.340 -0.000 0.000 0.211 15 L C 0.360 177.217 176.870 -0.021 0.000 1.075 15 L CA 0.456 55.108 54.840 -0.312 0.000 0.830 15 L CB 0.245 41.834 42.059 -0.784 0.000 0.996 15 L HN 0.674 nan 8.230 nan 0.000 0.467 16 W N 0.504 121.709 121.300 -0.158 0.000 3.464 16 W HA 0.452 5.112 4.660 -0.000 0.000 0.292 16 W C -1.675 174.819 176.519 -0.041 0.000 1.262 16 W CA -1.562 55.769 57.345 -0.024 0.000 1.202 16 W CB 1.178 30.694 29.460 0.094 0.000 1.334 16 W HN -0.013 nan 8.180 nan 0.000 0.561 17 c N 3.992 121.860 118.600 -1.221 0.000 3.082 17 c HA 0.864 5.434 4.570 -0.000 0.000 0.324 17 c C -1.551 171.704 174.090 -1.392 0.000 1.210 17 c CA -0.994 54.623 56.329 -1.186 0.000 1.366 17 c CB 0.889 43.084 42.510 -0.526 0.000 1.756 17 c HN 0.886 nan 8.230 nan 0.000 0.485 18 F N 1.737 120.924 119.950 -1.272 0.000 2.532 18 F HA 0.731 5.257 4.527 -0.000 0.000 0.321 18 F C -0.097 175.506 175.800 -0.329 0.000 1.089 18 F CA -0.371 57.204 58.000 -0.708 0.000 0.926 18 F CB 1.791 40.399 39.000 -0.653 0.000 1.168 18 F HN 0.876 nan 8.300 nan 0.000 0.459 19 Q N 4.771 124.074 119.800 -0.829 0.000 3.449 19 Q HA 0.458 4.798 4.340 -0.000 0.000 0.272 19 Q C -0.433 175.176 176.000 -0.652 0.000 0.787 19 Q CA 0.068 55.567 55.803 -0.508 0.000 0.904 19 Q CB 0.840 29.508 28.738 -0.117 0.000 1.536 19 Q HN 1.331 nan 8.270 nan 0.000 0.387 20 G N -0.531 107.528 108.800 -1.235 0.000 2.733 20 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 20 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 20 G C -0.042 174.592 174.900 -0.444 0.000 1.373 20 G CA -0.400 44.347 45.100 -0.588 0.000 0.838 20 G HN 0.353 nan 8.290 nan 0.000 0.588 21 V N 1.096 120.969 119.914 -0.068 0.000 3.602 21 V HA 0.109 4.229 4.120 -0.000 0.000 0.289 21 V C 2.242 178.336 176.094 -0.000 0.000 1.265 21 V CA 1.798 64.129 62.300 0.051 0.000 1.202 21 V CB -0.020 31.888 31.823 0.141 0.000 1.012 21 V HN 0.944 nan 8.190 nan 0.000 0.431 22 S N 0.650 116.313 115.700 -0.062 0.000 2.348 22 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 22 S C 0.921 175.497 174.600 -0.040 0.000 1.033 22 S CA 1.496 59.671 58.200 -0.042 0.000 0.974 22 S CB 0.088 63.256 63.200 -0.053 0.000 0.868 22 S HN 0.921 nan 8.310 nan 0.000 0.459 23 D N -1.187 119.168 120.400 -0.075 0.000 3.861 23 D HA 0.138 4.777 4.640 -0.000 0.000 0.364 23 D C -0.296 175.952 176.300 -0.087 0.000 1.563 23 D CA -0.405 53.563 54.000 -0.054 0.000 0.940 23 D CB 0.368 41.146 40.800 -0.036 0.000 1.496 23 D HN 0.140 nan 8.370 nan 0.000 0.588 24 S N -1.495 114.165 115.700 -0.066 0.000 2.640 24 S HA 0.468 4.938 4.470 -0.000 0.000 0.262 24 S C 0.053 174.596 174.600 -0.095 0.000 1.232 24 S CA -0.335 57.815 58.200 -0.083 0.000 0.988 24 S CB 0.078 63.248 63.200 -0.051 0.000 1.034 24 S HN 0.570 nan 8.310 nan 0.000 0.569 25 c N 2.014 120.560 118.600 -0.091 0.000 2.265 25 c HA 0.493 5.063 4.570 -0.000 0.000 0.332 25 c C 1.574 175.678 174.090 0.023 0.000 1.248 25 c CA -0.550 55.764 56.329 -0.025 0.000 1.727 25 c CB -0.493 41.994 42.510 -0.039 0.000 2.348 25 c HN 0.934 nan 8.230 nan 0.000 0.519 26 T N -0.716 113.861 114.554 0.039 0.000 3.092 26 T HA 0.527 4.877 4.350 -0.000 0.000 0.258 26 T C 0.764 175.472 174.700 0.014 0.000 1.031 26 T CA 0.502 62.611 62.100 0.015 0.000 0.925 26 T CB -0.098 68.768 68.868 -0.004 0.000 1.036 26 T HN 1.705 nan 8.240 nan 0.000 0.544 27 G N 1.892 110.730 108.800 0.062 0.000 2.434 27 G HA2 0.286 4.246 3.960 -0.000 0.000 0.671 27 G HA3 0.286 4.246 3.960 -0.000 0.000 0.671 27 G C -2.504 172.260 174.900 -0.227 0.000 1.280 27 G CA -0.253 44.806 45.100 -0.068 0.000 0.975 27 G HN 0.188 nan 8.290 nan 0.000 0.510 28 P HA -0.227 nan 4.420 nan 0.000 0.474 28 P C 1.476 178.672 177.300 -0.174 0.000 0.428 28 P CA 2.194 65.200 63.100 -0.156 0.000 2.220 28 P CB -1.432 30.155 31.700 -0.188 0.000 1.014 29 V N -0.229 119.569 119.914 -0.193 0.000 2.287 29 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 29 V C 2.112 178.134 176.094 -0.120 0.000 1.053 29 V CA 2.689 64.901 62.300 -0.146 0.000 1.027 29 V CB -0.968 30.790 31.823 -0.108 0.000 0.646 29 V HN 0.232 nan 8.190 nan 0.000 0.447 30 N N 0.252 118.869 118.700 -0.140 0.000 2.244 30 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 30 N C 1.795 177.250 175.510 -0.091 0.000 1.016 30 N CA 1.472 54.448 53.050 -0.124 0.000 0.866 30 N CB -0.421 37.991 38.487 -0.126 0.000 0.980 30 N HN 0.509 nan 8.380 nan 0.000 0.430 31 A N 0.694 123.462 122.820 -0.087 0.000 1.930 31 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 31 A C 2.178 179.732 177.584 -0.050 0.000 1.175 31 A CA 0.809 52.807 52.037 -0.065 0.000 0.627 31 A CB -0.535 18.426 19.000 -0.065 0.000 0.815 31 A HN 0.252 nan 8.150 nan 0.000 0.443 32 L N -0.700 120.490 121.223 -0.055 0.000 2.093 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 32 L C 1.993 178.840 176.870 -0.038 0.000 1.085 32 L CA 1.637 56.469 54.840 -0.014 0.000 0.755 32 L CB -0.443 41.616 42.059 -0.001 0.000 0.904 32 L HN 0.262 nan 8.230 nan 0.000 0.435 33 I N -0.276 120.247 120.570 -0.078 0.000 2.252 33 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 33 I C 2.635 178.694 176.117 -0.097 0.000 1.102 33 I CA 1.409 62.634 61.300 -0.125 0.000 1.385 33 I CB -0.504 37.447 38.000 -0.082 0.000 1.064 33 I HN 0.200 nan 8.210 nan 0.000 0.414 34 R N -0.707 119.753 120.500 -0.067 0.000 2.093 34 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 34 R C 2.234 178.515 176.300 -0.032 0.000 1.101 34 R CA 1.408 57.478 56.100 -0.050 0.000 0.979 34 R CB -0.398 29.874 30.300 -0.047 0.000 0.877 34 R HN 0.231 nan 8.270 nan 0.000 0.441 35 S N -0.132 115.555 115.700 -0.022 0.000 2.458 35 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 35 S C 1.786 176.398 174.600 0.021 0.000 1.019 35 S CA 0.501 58.700 58.200 -0.002 0.000 0.937 35 S CB 0.482 63.682 63.200 0.000 0.000 0.788 35 S HN 0.053 nan 8.310 nan 0.000 0.511 36 V N 0.728 120.662 119.914 0.033 0.000 2.870 36 V HA 0.173 4.293 4.120 -0.000 0.000 0.232 36 V C 1.901 178.033 176.094 0.064 0.000 1.161 36 V CA 0.176 62.530 62.300 0.091 0.000 1.204 36 V CB -0.749 31.194 31.823 0.199 0.000 1.003 36 V HN 0.309 nan 8.190 nan 0.000 0.499 37 L N 1.099 122.292 121.223 -0.050 0.000 1.990 37 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 37 L C 1.737 178.550 176.870 -0.095 0.000 1.072 37 L CA 2.149 56.868 54.840 -0.201 0.000 0.755 37 L CB -1.036 40.663 42.059 -0.599 0.000 0.889 37 L HN 0.319 nan 8.230 nan 0.000 0.432 38 L N 0.541 121.716 121.223 -0.080 0.000 2.718 38 L HA 0.084 4.424 4.340 -0.000 0.000 0.242 38 L C 0.620 177.479 176.870 -0.018 0.000 1.203 38 L CA -0.001 54.811 54.840 -0.047 0.000 1.011 38 L CB -0.347 41.683 42.059 -0.048 0.000 1.250 38 L HN 0.398 nan 8.230 nan 0.000 0.437 39 Q N 0.888 120.688 119.800 0.000 0.000 2.139 39 Q HA 0.239 4.579 4.340 -0.000 0.000 0.301 39 Q C -0.696 175.323 176.000 0.031 0.000 0.874 39 Q CA 0.046 55.858 55.803 0.015 0.000 1.116 39 Q CB 1.214 29.964 28.738 0.020 0.000 1.278 39 Q HN 0.587 nan 8.270 nan 0.000 0.426 49 H N -0.387 118.645 119.070 -0.063 0.000 2.544 49 H HA 0.847 5.403 4.556 -0.000 0.000 0.342 49 H C 0.063 175.357 175.328 -0.056 0.000 1.185 49 H CA -0.978 55.044 56.048 -0.044 0.000 1.264 49 H CB 0.519 30.262 29.762 -0.030 0.000 1.607 49 H HN 0.572 nan 8.280 nan 0.000 0.550 50 E N 0.032 120.333 120.200 0.168 0.000 2.409 50 E HA 0.403 4.753 4.350 -0.000 0.000 0.257 50 E C -0.202 176.481 176.600 0.139 0.000 1.150 50 E CA 0.090 56.560 56.400 0.117 0.000 0.942 50 E CB 0.923 30.685 29.700 0.104 0.000 0.979 50 E HN 0.773 nan 8.360 nan 0.000 0.447 51 A N 1.338 124.220 122.820 0.104 0.000 2.387 51 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 51 A C 0.135 177.779 177.584 0.100 0.000 1.165 51 A CA -0.508 51.602 52.037 0.122 0.000 0.814 51 A CB 0.913 19.980 19.000 0.111 0.000 1.357 51 A HN 0.460 nan 8.150 nan 0.000 0.443 52 L N -1.078 120.207 121.223 0.104 0.000 2.653 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 52 L C 0.634 177.541 176.870 0.061 0.000 1.055 52 L CA 1.250 56.126 54.840 0.060 0.000 0.880 52 L CB 0.421 42.493 42.059 0.022 0.000 1.195 52 L HN 0.653 nan 8.230 nan 0.000 0.492 53 T N 1.294 115.551 114.554 -0.496 0.000 2.799 53 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 53 T C -0.863 173.600 174.700 -0.394 0.000 0.973 53 T CA -0.098 61.727 62.100 -0.457 0.000 1.035 53 T CB 1.446 69.838 68.868 -0.793 0.000 0.932 53 T HN -0.133 nan 8.240 nan 0.000 0.469 54 L N 5.091 126.566 121.223 0.420 0.000 2.294 54 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 54 L C -0.131 177.194 176.870 0.759 0.000 1.015 54 L CA -0.327 55.702 54.840 1.981 0.000 0.831 54 L CB 0.633 42.267 42.059 -0.709 0.000 1.217 54 L HN 0.678 nan 8.230 nan 0.000 0.420 55 K N 3.210 124.008 120.400 0.663 0.000 2.400 55 K HA 0.772 5.092 4.320 -0.000 0.000 0.246 55 K C -1.446 175.339 176.600 0.308 0.000 0.995 55 K CA -0.864 55.624 56.287 0.335 0.000 0.840 55 K CB 2.052 34.711 32.500 0.266 0.000 1.293 55 K HN 0.336 nan 8.250 nan 0.000 0.445 56 Y N -1.480 118.942 120.300 0.203 0.000 2.633 56 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 56 Y C -1.112 174.888 175.900 0.166 0.000 1.045 56 Y CA -1.207 56.962 58.100 0.117 0.000 1.098 56 Y CB 1.938 40.405 38.460 0.012 0.000 1.296 56 Y HN 0.588 nan 8.280 nan 0.000 0.494 57 K N 2.188 122.779 120.400 0.318 0.000 2.498 57 K HA 0.586 4.906 4.320 -0.000 0.000 0.254 57 K C -2.034 174.735 176.600 0.282 0.000 0.933 57 K CA -0.624 55.802 56.287 0.231 0.000 0.806 57 K CB 2.230 34.767 32.500 0.062 0.000 1.301 57 K HN 0.951 nan 8.250 nan 0.000 0.432 58 L N 1.431 122.783 121.223 0.216 0.000 2.330 58 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 58 L C -0.371 176.565 176.870 0.110 0.000 1.013 58 L CA -0.891 54.040 54.840 0.151 0.000 0.816 58 L CB 1.652 43.784 42.059 0.121 0.000 1.287 58 L HN 0.567 nan 8.230 nan 0.000 0.435 59 D N 0.877 121.351 120.400 0.124 0.000 2.420 59 D HA 0.179 4.819 4.640 -0.000 0.000 0.255 59 D C 0.016 176.388 176.300 0.119 0.000 1.185 59 D CA -0.315 53.798 54.000 0.190 0.000 0.904 59 D CB 0.937 41.943 40.800 0.343 0.000 1.102 59 D HN 0.405 nan 8.370 nan 0.000 0.534 60 N N 2.316 121.057 118.700 0.069 0.000 2.409 60 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 60 N C 1.379 176.859 175.510 -0.050 0.000 1.032 60 N CA 0.410 53.468 53.050 0.014 0.000 0.898 60 N CB 0.265 38.760 38.487 0.013 0.000 0.971 60 N HN 0.594 nan 8.380 nan 0.000 0.441 61 Q N -0.319 119.395 119.800 -0.144 0.000 2.016 61 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 61 Q C 0.385 176.122 176.000 -0.438 0.000 0.978 61 Q CA 1.330 56.896 55.803 -0.396 0.000 0.833 61 Q CB 0.074 28.398 28.738 -0.689 0.000 0.895 61 Q HN 0.237 nan 8.270 nan 0.000 0.427 62 F N 0.810 120.828 119.950 0.114 0.000 2.641 62 F HA 0.259 4.786 4.527 -0.000 0.000 0.302 62 F C -0.380 175.465 175.800 0.075 0.000 1.098 62 F CA -0.035 58.030 58.000 0.108 0.000 1.318 62 F CB 0.322 39.415 39.000 0.155 0.000 1.035 62 F HN 0.024 nan 8.300 nan 0.000 0.551 63 E N 1.167 121.454 120.200 0.146 0.000 2.246 63 E HA -0.203 4.147 4.350 -0.000 0.000 0.211 63 E C -0.773 175.840 176.600 0.022 0.000 1.278 63 E CA 0.151 56.594 56.400 0.070 0.000 0.694 63 E CB -1.807 27.930 29.700 0.061 0.000 1.166 63 E HN 0.387 nan 8.360 nan 0.000 0.370 64 L N 0.014 121.237 121.223 0.000 0.000 2.341 64 L HA 0.728 5.068 4.340 -0.000 0.000 0.267 64 L C 0.068 176.756 176.870 -0.303 0.000 1.009 64 L CA -1.293 53.427 54.840 -0.200 0.000 0.819 64 L CB 2.060 44.007 42.059 -0.186 0.000 1.323 64 L HN -0.102 nan 8.230 nan 0.000 0.425 65 V N 1.334 120.840 119.914 -0.679 0.000 2.588 65 V HA 0.476 4.595 4.120 -0.000 0.000 0.304 65 V C -1.088 174.452 176.094 -0.923 0.000 1.042 65 V CA -0.479 61.392 62.300 -0.715 0.000 0.877 65 V CB 1.830 32.969 31.823 -1.140 0.000 0.996 65 V HN 0.367 nan 8.190 nan 0.000 0.425 66 F N 3.277 123.009 119.950 -0.363 0.000 2.427 66 F HA 0.675 5.202 4.527 -0.000 0.000 0.348 66 F C -0.028 175.652 175.800 -0.200 0.000 1.125 66 F CA -0.862 56.988 58.000 -0.249 0.000 0.989 66 F CB 1.942 40.869 39.000 -0.121 0.000 1.165 66 F HN 0.163 nan 8.300 nan 0.000 0.442 67 V N 4.635 124.511 119.914 -0.063 0.000 2.448 67 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 67 V C -0.840 175.270 176.094 0.025 0.000 1.025 67 V CA -0.828 61.546 62.300 0.124 0.000 0.859 67 V CB 2.078 34.106 31.823 0.342 0.000 0.988 67 V HN 0.550 nan 8.190 nan 0.000 0.431 68 V N 4.174 124.226 119.914 0.230 0.000 2.735 68 V HA 0.949 5.069 4.120 -0.000 0.000 0.310 68 V C 0.129 176.507 176.094 0.474 0.000 1.061 68 V CA 0.021 62.456 62.300 0.225 0.000 0.913 68 V CB 2.181 33.960 31.823 -0.073 0.000 1.005 68 V HN 0.952 nan 8.190 nan 0.000 0.428 69 G N 5.520 114.413 108.800 0.155 0.000 2.544 69 G HA2 0.750 4.710 3.960 -0.000 0.000 0.313 69 G HA3 0.750 4.710 3.960 -0.000 0.000 0.313 69 G C -1.311 173.591 174.900 0.003 0.000 1.316 69 G CA -0.473 44.146 45.100 -0.801 0.000 0.944 69 G HN 1.084 nan 8.290 nan 0.000 0.489 70 F N -0.438 119.402 119.950 -0.182 0.000 2.662 70 F HA 0.728 5.255 4.527 -0.000 0.000 0.312 70 F C -0.535 175.264 175.800 -0.002 0.000 1.113 70 F CA -1.507 56.490 58.000 -0.004 0.000 0.951 70 F CB 1.203 40.235 39.000 0.053 0.000 1.344 70 F HN 0.405 nan 8.300 nan 0.000 0.462 71 Q N 0.913 120.798 119.800 0.141 0.000 2.205 71 Q HA 0.428 4.768 4.340 -0.000 0.000 0.249 71 Q C -1.227 174.882 176.000 0.181 0.000 0.948 71 Q CA -1.169 54.665 55.803 0.051 0.000 0.895 71 Q CB 1.257 30.046 28.738 0.084 0.000 1.249 71 Q HN 0.702 nan 8.270 nan 0.000 0.458 72 K N 1.408 121.864 120.400 0.092 0.000 6.281 72 K HA -0.192 4.128 4.320 -0.000 0.000 0.629 72 K C 0.233 176.979 176.600 0.244 0.000 1.517 72 K CA -0.232 56.142 56.287 0.145 0.000 1.607 72 K CB -0.412 32.185 32.500 0.162 0.000 1.837 72 K HN 0.677 nan 8.250 nan 0.000 0.354 73 I N 2.940 123.602 120.570 0.152 0.000 2.315 73 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 73 I C 1.728 177.990 176.117 0.241 0.000 1.125 73 I CA 1.605 63.036 61.300 0.219 0.000 1.392 73 I CB 0.026 38.080 38.000 0.090 0.000 1.065 73 I HN 0.628 nan 8.210 nan 0.000 0.424 74 L N -0.184 121.139 121.223 0.167 0.000 2.465 74 L HA -0.100 4.239 4.340 -0.000 0.000 0.224 74 L C 2.002 178.952 176.870 0.134 0.000 1.145 74 L CA 1.321 56.234 54.840 0.123 0.000 0.834 74 L CB -0.946 41.169 42.059 0.093 0.000 0.944 74 L HN 0.435 nan 8.230 nan 0.000 0.451 75 T N -3.354 111.314 114.554 0.190 0.000 3.129 75 T HA -0.023 4.327 4.350 -0.000 0.000 0.251 75 T C 1.688 176.404 174.700 0.026 0.000 1.117 75 T CA -0.133 62.081 62.100 0.189 0.000 1.034 75 T CB -0.078 68.910 68.868 0.200 0.000 0.968 75 T HN 0.137 nan 8.240 nan 0.000 0.526 76 L N 2.446 123.670 121.223 0.001 0.000 2.089 76 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 76 L C 2.258 179.015 176.870 -0.188 0.000 1.079 76 L CA 2.061 56.814 54.840 -0.145 0.000 0.758 76 L CB -1.396 40.689 42.059 0.044 0.000 0.891 76 L HN 0.286 nan 8.230 nan 0.000 0.433 77 T N -1.404 113.038 114.554 -0.187 0.000 2.737 77 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 77 T C 1.659 176.185 174.700 -0.291 0.000 1.038 77 T CA 1.899 63.835 62.100 -0.274 0.000 1.144 77 T CB -0.476 68.157 68.868 -0.392 0.000 0.866 77 T HN 0.377 nan 8.240 nan 0.000 0.434 78 Y N 0.999 121.242 120.300 -0.095 0.000 2.200 78 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 78 Y C 2.591 178.419 175.900 -0.120 0.000 1.137 78 Y CA 0.065 58.112 58.100 -0.089 0.000 1.163 78 Y CB -1.060 37.358 38.460 -0.070 0.000 0.988 78 Y HN -0.003 nan 8.280 nan 0.000 0.518 79 V N 0.047 119.911 119.914 -0.083 0.000 2.295 79 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 79 V C 1.866 177.893 176.094 -0.112 0.000 1.049 79 V CA 2.158 64.337 62.300 -0.201 0.000 1.024 79 V CB -0.547 30.839 31.823 -0.729 0.000 0.648 79 V HN 0.300 nan 8.190 nan 0.000 0.447 80 D N -0.150 120.167 120.400 -0.140 0.000 2.149 80 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 80 D C 2.290 178.574 176.300 -0.027 0.000 0.990 80 D CA 1.159 55.113 54.000 -0.078 0.000 0.839 80 D CB -0.136 40.606 40.800 -0.096 0.000 0.948 80 D HN 0.412 nan 8.370 nan 0.000 0.460 81 K N -0.225 120.160 120.400 -0.024 0.000 2.062 81 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 81 K C 1.963 178.587 176.600 0.039 0.000 1.051 81 K CA 0.279 56.569 56.287 0.004 0.000 0.941 81 K CB -0.129 32.378 32.500 0.012 0.000 0.719 81 K HN 0.053 nan 8.250 nan 0.000 0.440 82 L N 1.744 123.003 121.223 0.060 0.000 2.079 82 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 82 L C 1.813 178.794 176.870 0.184 0.000 1.081 82 L CA 1.571 56.466 54.840 0.091 0.000 0.752 82 L CB -0.256 41.865 42.059 0.104 0.000 0.896 82 L HN 0.151 nan 8.230 nan 0.000 0.433 83 I N -0.525 120.165 120.570 0.200 0.000 2.179 83 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 83 I C 2.090 178.270 176.117 0.105 0.000 1.088 83 I CA 1.449 62.892 61.300 0.237 0.000 1.357 83 I CB -0.655 37.410 38.000 0.107 0.000 1.051 83 I HN 0.273 nan 8.210 nan 0.000 0.409 84 D N 0.984 121.419 120.400 0.059 0.000 2.123 84 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 84 D C 1.756 178.087 176.300 0.052 0.000 0.992 84 D CA 1.327 55.351 54.000 0.041 0.000 0.833 84 D CB -0.370 40.438 40.800 0.013 0.000 0.954 84 D HN 0.321 nan 8.370 nan 0.000 0.455 85 D N 0.004 120.441 120.400 0.062 0.000 2.144 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 85 D C 2.271 178.650 176.300 0.131 0.000 0.978 85 D CA 0.273 54.310 54.000 0.062 0.000 0.833 85 D CB -0.138 40.680 40.800 0.030 0.000 0.961 85 D HN 0.075 nan 8.370 nan 0.000 0.470 86 V N 0.524 120.554 119.914 0.192 0.000 2.427 86 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 86 V C 2.317 178.637 176.094 0.376 0.000 1.051 86 V CA 1.590 64.095 62.300 0.342 0.000 1.048 86 V CB -0.522 31.516 31.823 0.357 0.000 0.666 86 V HN 0.376 nan 8.190 nan 0.000 0.456 87 H N 0.252 119.332 119.070 0.015 0.000 2.293 87 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 87 H C 2.685 178.086 175.328 0.121 0.000 1.082 87 H CA 1.768 57.739 56.048 -0.129 0.000 1.308 87 H CB 0.183 29.669 29.762 -0.460 0.000 1.375 87 H HN 0.276 nan 8.280 nan 0.000 0.495 88 R N -0.050 120.486 120.500 0.060 0.000 2.083 88 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 88 R C 2.515 178.875 176.300 0.100 0.000 1.137 88 R CA 1.433 57.530 56.100 -0.006 0.000 0.951 88 R CB -0.319 29.964 30.300 -0.028 0.000 0.851 88 R HN 0.278 nan 8.270 nan 0.000 0.434 89 L N 0.044 121.368 121.223 0.169 0.000 2.027 89 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 89 L C 1.987 178.981 176.870 0.206 0.000 1.074 89 L CA 1.559 56.506 54.840 0.179 0.000 0.745 89 L CB -0.547 41.656 42.059 0.239 0.000 0.898 89 L HN 0.024 nan 8.230 nan 0.000 0.433 90 F N 0.715 120.768 119.950 0.172 0.000 2.095 90 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 90 F C 2.815 178.711 175.800 0.159 0.000 1.104 90 F CA 2.156 60.196 58.000 0.066 0.000 1.232 90 F CB -0.282 38.715 39.000 -0.005 0.000 0.987 90 F HN 0.139 nan 8.300 nan 0.000 0.475 91 R N -0.015 120.716 120.500 0.384 0.000 2.152 91 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 91 R C 1.418 177.723 176.300 0.008 0.000 1.117 91 R CA 2.009 58.250 56.100 0.236 0.000 0.981 91 R CB -0.458 30.049 30.300 0.345 0.000 0.870 91 R HN 0.253 nan 8.270 nan 0.000 0.451 92 D N 0.343 120.734 120.400 -0.015 0.000 2.202 92 D HA -0.088 4.552 4.640 -0.000 0.000 0.214 92 D C 1.551 177.743 176.300 -0.181 0.000 0.967 92 D CA 0.881 54.834 54.000 -0.079 0.000 0.871 92 D CB -0.177 40.593 40.800 -0.051 0.000 1.020 92 D HN 0.193 nan 8.370 nan 0.000 0.474 93 K N -0.174 120.054 120.400 -0.286 0.000 2.152 93 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 93 K C 0.486 176.663 176.600 -0.706 0.000 1.048 93 K CA 1.178 57.137 56.287 -0.547 0.000 0.933 93 K CB 0.034 32.074 32.500 -0.768 0.000 0.721 93 K HN 0.162 nan 8.250 nan 0.000 0.447 94 Y N -0.219 119.900 120.300 -0.301 0.000 2.720 94 Y HA 0.277 4.827 4.550 -0.000 0.000 0.268 94 Y C 1.397 177.153 175.900 -0.239 0.000 1.142 94 Y CA -0.618 57.292 58.100 -0.317 0.000 1.193 94 Y CB 0.227 38.417 38.460 -0.450 0.000 1.176 94 Y HN -0.019 nan 8.280 nan 0.000 0.542 95 R N -0.024 120.390 120.500 -0.143 0.000 2.103 95 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 95 R C 1.518 177.712 176.300 -0.177 0.000 1.142 95 R CA 2.231 58.186 56.100 -0.241 0.000 0.960 95 R CB -0.142 30.034 30.300 -0.207 0.000 0.858 95 R HN 0.260 nan 8.270 nan 0.000 0.439 96 T N 0.698 115.193 114.554 -0.097 0.000 2.652 96 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 96 T C 1.463 176.145 174.700 -0.028 0.000 1.039 96 T CA 1.886 63.953 62.100 -0.056 0.000 1.153 96 T CB -0.202 68.638 68.868 -0.048 0.000 0.863 96 T HN 0.385 nan 8.240 nan 0.000 0.428 97 E N 0.957 121.150 120.200 -0.011 0.000 2.153 97 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 97 E C 2.146 178.807 176.600 0.102 0.000 0.988 97 E CA 0.855 57.282 56.400 0.045 0.000 0.811 97 E CB -0.392 29.321 29.700 0.022 0.000 0.746 97 E HN 0.754 nan 8.360 nan 0.000 0.466 98 I N -1.091 119.513 120.570 0.056 0.000 3.228 98 I HA -0.048 4.122 4.170 -0.000 0.000 0.279 98 I C 2.025 178.173 176.117 0.052 0.000 1.221 98 I CA 0.492 61.827 61.300 0.058 0.000 1.458 98 I CB -0.317 37.705 38.000 0.036 0.000 1.105 98 I HN 0.018 nan 8.210 nan 0.000 0.445 99 Q N 1.508 121.286 119.800 -0.037 0.000 2.245 99 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 99 Q C 0.629 176.736 176.000 0.178 0.000 0.955 99 Q CA 0.250 56.156 55.803 0.171 0.000 0.870 99 Q CB -0.336 28.474 28.738 0.122 0.000 0.945 99 Q HN 0.636 nan 8.270 nan 0.000 0.461 100 Q N 1.121 120.985 119.800 0.106 0.000 2.392 100 Q HA -0.069 4.271 4.340 -0.000 0.000 0.262 100 Q C 0.598 176.658 176.000 0.100 0.000 1.003 100 Q CA 0.085 55.942 55.803 0.090 0.000 0.888 100 Q CB 0.860 29.636 28.738 0.064 0.000 1.260 100 Q HN 0.240 nan 8.270 nan 0.000 0.435 101 Q N 1.540 121.389 119.800 0.081 0.000 2.096 101 Q HA -0.057 4.283 4.340 -0.000 0.000 0.197 101 Q C 0.513 176.550 176.000 0.061 0.000 0.964 101 Q CA 1.021 56.868 55.803 0.072 0.000 0.838 101 Q CB 0.041 28.813 28.738 0.058 0.000 0.906 101 Q HN 0.545 nan 8.270 nan 0.000 0.444 102 S N -0.732 115.000 115.700 0.054 0.000 2.549 102 S HA 0.288 4.758 4.470 -0.000 0.000 0.286 102 S C 0.964 175.596 174.600 0.053 0.000 1.314 102 S CA 0.191 58.419 58.200 0.046 0.000 1.062 102 S CB 0.840 64.063 63.200 0.040 0.000 0.865 102 S HN 0.493 nan 8.310 nan 0.000 0.498 103 A N 5.290 128.138 122.820 0.046 0.000 2.067 103 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 103 A C 2.027 179.644 177.584 0.054 0.000 1.158 103 A CA 0.856 52.922 52.037 0.049 0.000 0.661 103 A CB -0.562 18.460 19.000 0.036 0.000 0.801 103 A HN 0.889 nan 8.150 nan 0.000 0.452 104 L N -0.626 120.625 121.223 0.047 0.000 2.127 104 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 104 L C 2.859 179.764 176.870 0.059 0.000 1.089 104 L CA 1.467 56.334 54.840 0.046 0.000 0.757 104 L CB -0.364 41.715 42.059 0.035 0.000 0.899 104 L HN 0.504 nan 8.230 nan 0.000 0.434 105 S N -0.133 115.605 115.700 0.064 0.000 2.399 105 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 105 S C 1.856 176.530 174.600 0.123 0.000 1.022 105 S CA 1.122 59.366 58.200 0.073 0.000 0.983 105 S CB -0.042 63.201 63.200 0.071 0.000 0.803 105 S HN 0.348 nan 8.310 nan 0.000 0.480 106 L N 0.293 121.605 121.223 0.148 0.000 2.202 106 L HA 0.153 4.493 4.340 -0.000 0.000 0.205 106 L C 2.228 179.239 176.870 0.234 0.000 1.083 106 L CA 0.462 55.444 54.840 0.237 0.000 0.790 106 L CB -0.383 41.744 42.059 0.113 0.000 0.942 106 L HN 0.269 nan 8.230 nan 0.000 0.452 107 L N 0.119 121.420 121.223 0.130 0.000 2.141 107 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 107 L C 1.650 178.581 176.870 0.101 0.000 1.094 107 L CA 0.914 55.815 54.840 0.102 0.000 0.763 107 L CB -0.383 41.713 42.059 0.061 0.000 0.908 107 L HN 0.362 nan 8.230 nan 0.000 0.437 108 N N -0.050 118.700 118.700 0.083 0.000 2.336 108 N HA 0.070 4.810 4.740 -0.000 0.000 0.189 108 N C 0.694 176.213 175.510 0.015 0.000 1.113 108 N CA 0.279 53.357 53.050 0.047 0.000 0.858 108 N CB 0.316 38.819 38.487 0.026 0.000 0.970 108 N HN 0.174 nan 8.380 nan 0.000 0.471 109 G N 0.257 109.074 108.800 0.027 0.000 2.448 109 G HA2 0.371 4.331 3.960 -0.000 0.000 0.285 109 G HA3 0.371 4.331 3.960 -0.000 0.000 0.285 109 G C -0.193 174.564 174.900 -0.238 0.000 1.176 109 G CA -0.277 44.697 45.100 -0.211 0.000 0.852 109 G HN 0.110 nan 8.290 nan 0.000 0.530 110 T N -1.053 113.279 114.554 -0.370 0.000 2.772 110 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 110 T C -0.696 173.775 174.700 -0.382 0.000 0.994 110 T CA -0.604 61.391 62.100 -0.176 0.000 0.951 110 T CB 0.843 69.678 68.868 -0.054 0.000 0.933 110 T HN 0.215 nan 8.240 nan 0.000 0.447 111 F N 2.110 122.018 119.950 -0.071 0.000 2.441 111 F HA 0.292 4.819 4.527 -0.000 0.000 0.337 111 F C 0.672 176.557 175.800 0.142 0.000 1.182 111 F CA -1.312 56.554 58.000 -0.224 0.000 1.279 111 F CB 0.311 39.157 39.000 -0.256 0.000 1.614 111 F HN 0.577 nan 8.300 nan 0.000 0.574 112 D N 1.223 121.799 120.400 0.294 0.000 2.517 112 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 112 D C 0.582 177.102 176.300 0.366 0.000 1.158 112 D CA 0.128 54.325 54.000 0.329 0.000 0.992 112 D CB -0.108 40.818 40.800 0.210 0.000 1.058 112 D HN 0.326 nan 8.370 nan 0.000 0.516 113 F N 1.913 121.922 119.950 0.098 0.000 2.731 113 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 113 F C 1.956 177.674 175.800 -0.138 0.000 1.106 113 F CA 0.053 57.947 58.000 -0.177 0.000 1.329 113 F CB 0.181 38.788 39.000 -0.654 0.000 1.100 113 F HN 0.263 nan 8.300 nan 0.000 0.592 114 Q N 1.096 121.066 119.800 0.283 0.000 2.012 114 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 114 Q C 1.943 178.032 176.000 0.148 0.000 1.009 114 Q CA 2.633 58.697 55.803 0.434 0.000 0.866 114 Q CB -0.505 28.520 28.738 0.477 0.000 0.945 114 Q HN 0.285 nan 8.270 nan 0.000 0.414 115 N N 0.431 119.166 118.700 0.058 0.000 2.069 115 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 115 N C 1.254 176.666 175.510 -0.165 0.000 1.031 115 N CA 1.573 54.610 53.050 -0.023 0.000 0.852 115 N CB -0.531 37.953 38.487 -0.006 0.000 1.018 115 N HN 0.382 nan 8.380 nan 0.000 0.423 116 D N -0.222 119.983 120.400 -0.326 0.000 2.218 116 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 116 D C 1.701 177.648 176.300 -0.589 0.000 0.976 116 D CA 0.398 54.119 54.000 -0.465 0.000 0.853 116 D CB -0.262 40.179 40.800 -0.598 0.000 0.939 116 D HN 0.224 nan 8.370 nan 0.000 0.481 117 F N 1.398 120.816 119.950 -0.886 0.000 2.098 117 F HA -0.048 4.478 4.527 -0.000 0.000 0.294 117 F C 2.164 177.744 175.800 -0.366 0.000 1.107 117 F CA 0.889 58.468 58.000 -0.702 0.000 1.234 117 F CB -0.377 38.230 39.000 -0.654 0.000 1.002 117 F HN -0.172 nan 8.300 nan 0.000 0.472 118 L N 0.216 121.286 121.223 -0.255 0.000 2.079 118 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 118 L C 2.732 179.426 176.870 -0.293 0.000 1.081 118 L CA 1.733 56.427 54.840 -0.243 0.000 0.752 118 L CB -0.768 41.298 42.059 0.013 0.000 0.896 118 L HN 0.155 nan 8.230 nan 0.000 0.433 119 R N 0.694 121.044 120.500 -0.250 0.000 2.083 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 119 R C 2.302 178.451 176.300 -0.252 0.000 1.137 119 R CA 1.486 57.461 56.100 -0.208 0.000 0.951 119 R CB -0.219 29.975 30.300 -0.176 0.000 0.851 119 R HN 0.317 nan 8.270 nan 0.000 0.434 120 L N 0.700 121.718 121.223 -0.340 0.000 2.201 120 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 120 L C 2.363 179.015 176.870 -0.364 0.000 1.105 120 L CA 0.292 54.947 54.840 -0.308 0.000 0.775 120 L CB -0.321 41.567 42.059 -0.285 0.000 0.913 120 L HN 0.282 nan 8.230 nan 0.000 0.440 121 L N 0.169 121.057 121.223 -0.559 0.000 2.049 121 L HA -0.126 4.214 4.340 -0.000 0.000 0.203 121 L C 2.745 179.454 176.870 -0.268 0.000 1.074 121 L CA 1.532 56.066 54.840 -0.509 0.000 0.749 121 L CB -0.585 41.006 42.059 -0.779 0.000 0.907 121 L HN 0.111 nan 8.230 nan 0.000 0.439 122 R N -0.309 120.053 120.500 -0.230 0.000 2.127 122 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 122 R C 2.173 178.401 176.300 -0.120 0.000 1.134 122 R CA 1.907 57.926 56.100 -0.135 0.000 0.975 122 R CB -0.296 29.939 30.300 -0.109 0.000 0.865 122 R HN 0.672 nan 8.270 nan 0.000 0.447 123 E N -0.474 119.642 120.200 -0.139 0.000 2.170 123 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 123 E C 1.546 178.087 176.600 -0.097 0.000 0.981 123 E CA 0.739 57.074 56.400 -0.108 0.000 0.830 123 E CB 0.043 29.677 29.700 -0.110 0.000 0.775 123 E HN 0.465 nan 8.360 nan 0.000 0.470 124 A N 0.919 123.671 122.820 -0.114 0.000 2.067 124 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 124 A C 1.532 179.049 177.584 -0.113 0.000 1.156 124 A CA 0.577 52.564 52.037 -0.084 0.000 0.683 124 A CB -0.151 18.806 19.000 -0.071 0.000 0.808 124 A HN 0.241 nan 8.150 nan 0.000 0.455 125 E N -0.071 120.057 120.200 -0.119 0.000 2.494 125 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 125 E C 0.736 177.261 176.600 -0.126 0.000 1.074 125 E CA 0.179 56.503 56.400 -0.127 0.000 0.867 125 E CB 0.174 29.820 29.700 -0.089 0.000 0.924 125 E HN 0.589 nan 8.360 nan 0.000 0.502 126 E N -0.252 119.880 120.200 -0.113 0.000 2.290 126 E HA 0.066 4.416 4.350 -0.000 0.000 0.199 126 E C 1.731 178.272 176.600 -0.099 0.000 0.912 126 E CA 0.304 56.649 56.400 -0.092 0.000 0.924 126 E CB 0.127 29.787 29.700 -0.066 0.000 0.901 126 E HN -0.022 nan 8.360 nan 0.000 0.487 127 S N 1.551 117.194 115.700 -0.095 0.000 2.515 127 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 127 S C 2.036 176.550 174.600 -0.143 0.000 0.987 127 S CA 1.046 59.214 58.200 -0.054 0.000 0.936 127 S CB -0.039 63.170 63.200 0.015 0.000 0.766 127 S HN 0.317 nan 8.310 nan 0.000 0.528 128 S N 1.679 117.148 115.700 -0.385 0.000 2.398 128 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 128 S C 1.679 176.026 174.600 -0.423 0.000 1.046 128 S CA 0.036 57.712 58.200 -0.874 0.000 0.953 128 S CB -0.291 62.321 63.200 -0.979 0.000 0.856 128 S HN 0.257 nan 8.310 nan 0.000 0.506 129 K N 1.022 121.272 120.400 -0.249 0.000 2.001 129 K HA 0.014 4.334 4.320 -0.000 0.000 0.214 129 K C 0.958 177.503 176.600 -0.090 0.000 1.050 129 K CA 1.259 57.464 56.287 -0.136 0.000 0.934 129 K CB -0.521 31.922 32.500 -0.095 0.000 0.718 129 K HN 0.404 nan 8.250 nan 0.000 0.443 130 I N 0.000 120.525 120.570 -0.075 0.000 2.984 130 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 130 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 130 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494