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 2xqc_1_D DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIESQHD KE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.535 176.600 -0.108 0.000 1.382 9 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 9 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 10 M N 3.180 122.715 119.600 -0.109 0.000 2.194 10 M HA 0.316 4.796 4.480 -0.001 0.000 0.347 10 M C -0.295 175.877 176.300 -0.214 0.000 1.439 10 M CA 0.198 55.410 55.300 -0.145 0.000 1.131 10 M CB 0.599 33.144 32.600 -0.091 0.000 1.733 10 M HN -0.051 nan 8.290 nan 0.000 0.467 11 K N 3.798 123.956 120.400 -0.404 0.000 2.168 11 K HA 0.404 4.723 4.320 -0.001 0.000 0.258 11 K C -0.798 175.528 176.600 -0.457 0.000 1.010 11 K CA -0.323 55.650 56.287 -0.523 0.000 0.929 11 K CB 0.810 32.803 32.500 -0.844 0.000 0.998 11 K HN 0.469 nan 8.250 nan 0.000 0.479 12 K N -0.182 120.116 120.400 -0.170 0.000 2.422 12 K HA 0.540 4.859 4.320 -0.001 0.000 0.251 12 K C -0.772 175.940 176.600 0.186 0.000 0.933 12 K CA -0.538 55.770 56.287 0.035 0.000 0.798 12 K CB 2.284 34.776 32.500 -0.012 0.000 1.238 12 K HN 0.738 nan 8.250 nan 0.000 0.428 13 G N 0.409 109.294 108.800 0.141 0.000 2.798 13 G HA2 0.261 4.221 3.960 -0.001 0.000 0.286 13 G HA3 0.261 4.221 3.960 -0.001 0.000 0.286 13 G C -0.099 174.501 174.900 -0.501 0.000 1.389 13 G CA -0.589 44.476 45.100 -0.059 0.000 0.894 13 G HN 0.495 nan 8.290 nan 0.000 0.488 14 R N -0.522 119.686 120.500 -0.487 0.000 2.113 14 R HA -0.036 4.303 4.340 -0.001 0.000 0.244 14 R C 1.867 177.879 176.300 -0.479 0.000 1.142 14 R CA 2.589 58.464 56.100 -0.376 0.000 0.953 14 R CB -0.636 29.553 30.300 -0.184 0.000 0.860 14 R HN 0.602 nan 8.270 nan 0.000 0.438 15 G N -1.947 106.320 108.800 -0.889 0.000 3.774 15 G HA2 0.287 4.247 3.960 -0.001 0.000 0.287 15 G HA3 0.287 4.247 3.960 -0.001 0.000 0.287 15 G C -1.025 173.757 174.900 -0.196 0.000 1.030 15 G CA 0.009 44.887 45.100 -0.371 0.000 0.824 15 G HN 0.372 nan 8.290 nan 0.000 0.518 16 Y N -3.434 116.921 120.300 0.092 0.000 2.662 16 Y HA 0.639 5.189 4.550 -0.001 0.000 0.334 16 Y C -1.223 174.804 175.900 0.212 0.000 1.185 16 Y CA -1.670 56.508 58.100 0.130 0.000 1.074 16 Y CB 0.925 39.452 38.460 0.111 0.000 1.330 16 Y HN -0.100 nan 8.280 nan 0.000 0.458 17 V N 2.751 122.888 119.914 0.372 0.000 2.604 17 V HA 0.725 4.845 4.120 -0.001 0.000 0.305 17 V C -1.143 175.148 176.094 0.329 0.000 1.043 17 V CA -0.796 61.655 62.300 0.251 0.000 0.888 17 V CB 1.443 33.329 31.823 0.105 0.000 0.995 17 V HN 0.881 nan 8.190 nan 0.000 0.429 18 Y N 1.846 122.211 120.300 0.108 0.000 2.656 18 Y HA 0.776 5.325 4.550 -0.001 0.000 0.334 18 Y C -0.906 175.012 175.900 0.031 0.000 1.179 18 Y CA -1.220 56.920 58.100 0.068 0.000 1.050 18 Y CB 1.922 40.424 38.460 0.069 0.000 1.308 18 Y HN 0.513 nan 8.280 nan 0.000 0.456 19 Q N 2.245 122.108 119.800 0.105 0.000 2.526 19 Q HA 0.578 4.917 4.340 -0.001 0.000 0.238 19 Q C -2.525 173.505 176.000 0.051 0.000 0.866 19 Q CA -0.377 55.436 55.803 0.016 0.000 0.801 19 Q CB 1.309 30.019 28.738 -0.046 0.000 1.380 19 Q HN 0.828 nan 8.270 nan 0.000 0.446 20 L N 3.243 124.516 121.223 0.083 0.000 2.342 20 L HA 0.609 4.948 4.340 -0.001 0.000 0.276 20 L C -0.609 176.122 176.870 -0.230 0.000 0.997 20 L CA -0.473 54.306 54.840 -0.102 0.000 0.838 20 L CB 1.852 43.913 42.059 0.003 0.000 1.224 20 L HN 0.565 nan 8.230 nan 0.000 0.416 21 E N 2.634 122.599 120.200 -0.391 0.000 2.266 21 E HA 0.625 4.974 4.350 -0.001 0.000 0.268 21 E C -1.722 174.625 176.600 -0.421 0.000 0.879 21 E CA -0.771 55.464 56.400 -0.275 0.000 0.762 21 E CB 2.669 32.301 29.700 -0.114 0.000 1.199 21 E HN 0.299 nan 8.360 nan 0.000 0.422 22 Y N -0.243 120.115 120.300 0.096 0.000 2.553 22 Y HA 0.296 4.846 4.550 -0.001 0.000 0.347 22 Y C -0.560 175.465 175.900 0.208 0.000 1.019 22 Y CA -0.942 57.256 58.100 0.163 0.000 1.032 22 Y CB 1.919 40.516 38.460 0.227 0.000 1.284 22 Y HN 0.529 nan 8.280 nan 0.000 0.466 23 H N 3.125 122.366 119.070 0.286 0.000 2.551 23 H HA 0.543 5.098 4.556 -0.001 0.000 0.321 23 H C -1.781 173.691 175.328 0.241 0.000 1.028 23 H CA -0.962 55.215 56.048 0.215 0.000 1.215 23 H CB 1.210 31.073 29.762 0.168 0.000 1.414 23 H HN 0.601 nan 8.280 nan 0.000 0.480 24 L N 6.788 128.192 121.223 0.300 0.000 2.322 24 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 24 L C -1.699 175.241 176.870 0.117 0.000 1.014 24 L CA -0.481 54.490 54.840 0.219 0.000 0.815 24 L CB 1.108 43.361 42.059 0.325 0.000 1.247 24 L HN 0.558 nan 8.230 nan 0.000 0.421 25 I N 4.953 125.545 120.570 0.035 0.000 2.619 25 I HA 0.653 4.823 4.170 -0.001 0.000 0.292 25 I C -1.240 174.921 176.117 0.073 0.000 1.100 25 I CA -0.116 61.090 61.300 -0.157 0.000 1.043 25 I CB 1.743 39.510 38.000 -0.389 0.000 1.239 25 I HN 0.784 nan 8.210 nan 0.000 0.420 26 W N 4.370 125.555 121.300 -0.192 0.000 3.118 26 W HA 0.838 5.498 4.660 -0.001 0.000 0.328 26 W C -1.870 174.583 176.519 -0.110 0.000 1.239 26 W CA -0.845 56.400 57.345 -0.167 0.000 1.176 26 W CB 0.537 29.846 29.460 -0.253 0.000 1.433 26 W HN 0.515 nan 8.180 nan 0.000 0.562 27 C N 1.161 120.561 119.300 0.168 0.000 2.486 27 C HA 0.745 5.205 4.460 -0.001 0.000 0.348 27 C C 0.535 175.769 174.990 0.407 0.000 1.203 27 C CA -0.714 58.407 59.018 0.171 0.000 1.911 27 C CB 1.414 29.216 27.740 0.103 0.000 2.340 27 C HN 0.540 nan 8.230 nan 0.000 0.511 28 V N 1.998 122.125 119.914 0.355 0.000 2.775 28 V HA 0.161 4.281 4.120 -0.001 0.000 0.299 28 V C 0.364 176.520 176.094 0.103 0.000 1.062 28 V CA -0.097 62.407 62.300 0.340 0.000 1.063 28 V CB 0.843 32.781 31.823 0.192 0.000 0.994 28 V HN 0.827 nan 8.190 nan 0.000 0.483 29 K N 3.344 123.714 120.400 -0.050 0.000 2.489 29 K HA 0.030 4.350 4.320 -0.001 0.000 0.278 29 K C -0.049 176.231 176.600 -0.533 0.000 1.000 29 K CA 0.604 56.662 56.287 -0.381 0.000 1.012 29 K CB -0.582 31.590 32.500 -0.546 0.000 0.903 29 K HN 0.606 nan 8.250 nan 0.000 0.485 30 Y N 1.246 121.418 120.300 -0.214 0.000 4.881 30 Y HA -0.391 4.159 4.550 -0.001 0.000 0.241 30 Y C 0.693 176.496 175.900 -0.162 0.000 0.985 30 Y CA 0.809 58.739 58.100 -0.282 0.000 1.976 30 Y CB -1.552 36.522 38.460 -0.643 0.000 1.528 30 Y HN 0.857 nan 8.280 nan 0.000 0.581 31 R N 0.415 120.915 120.500 -0.001 0.000 3.641 31 R HA -0.214 4.126 4.340 -0.001 0.000 0.286 31 R C -0.372 176.041 176.300 0.188 0.000 1.153 31 R CA 0.886 57.039 56.100 0.089 0.000 0.775 31 R CB -1.696 28.658 30.300 0.090 0.000 1.215 31 R HN 0.712 nan 8.270 nan 0.000 0.474 32 H N 0.419 119.560 119.070 0.118 0.000 2.815 32 H HA 0.033 4.589 4.556 -0.001 0.000 0.350 32 H C 0.414 175.785 175.328 0.071 0.000 1.080 32 H CA -0.481 55.623 56.048 0.095 0.000 1.433 32 H CB 0.747 30.566 29.762 0.096 0.000 1.432 32 H HN 0.132 nan 8.280 nan 0.000 0.592 33 Q N 3.687 123.593 119.800 0.176 0.000 3.247 33 Q HA 0.035 4.375 4.340 -0.001 0.000 0.326 33 Q C 1.085 177.123 176.000 0.063 0.000 1.402 33 Q CA -0.053 55.810 55.803 0.101 0.000 0.994 33 Q CB 0.058 28.837 28.738 0.068 0.000 1.647 33 Q HN 0.572 nan 8.270 nan 0.000 0.523 34 V N -2.782 117.172 119.914 0.067 0.000 3.590 34 V HA 0.151 4.271 4.120 -0.001 0.000 0.265 34 V C 0.870 176.945 176.094 -0.032 0.000 1.239 34 V CA 0.258 62.567 62.300 0.015 0.000 1.117 34 V CB -0.215 31.615 31.823 0.010 0.000 0.818 34 V HN 0.334 nan 8.190 nan 0.000 0.451 35 L N 4.034 125.246 121.223 -0.018 0.000 2.384 35 L HA 0.491 4.830 4.340 -0.001 0.000 0.258 35 L C -0.223 176.612 176.870 -0.059 0.000 1.266 35 L CA -0.148 54.666 54.840 -0.044 0.000 1.162 35 L CB 0.141 42.199 42.059 -0.003 0.000 1.375 35 L HN 0.387 nan 8.230 nan 0.000 0.420 36 V N -1.528 118.339 119.914 -0.078 0.000 3.078 36 V HA 0.990 5.110 4.120 -0.001 0.000 0.311 36 V C 0.674 176.716 176.094 -0.086 0.000 1.138 36 V CA -0.027 62.234 62.300 -0.066 0.000 1.007 36 V CB 1.291 33.088 31.823 -0.043 0.000 1.045 36 V HN 0.646 nan 8.190 nan 0.000 0.432 37 G N 3.019 111.781 108.800 -0.064 0.000 2.614 37 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.303 37 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.303 37 G C 0.797 175.648 174.900 -0.081 0.000 1.270 37 G CA 1.558 46.623 45.100 -0.058 0.000 0.988 37 G HN 1.865 nan 8.290 nan 0.000 0.551 38 E N -0.223 119.930 120.200 -0.079 0.000 2.209 38 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 38 E C 2.462 178.902 176.600 -0.265 0.000 0.993 38 E CA 1.958 58.308 56.400 -0.083 0.000 0.819 38 E CB -0.299 29.402 29.700 0.002 0.000 0.745 38 E HN 0.446 nan 8.360 nan 0.000 0.477 39 V N 1.582 121.244 119.914 -0.419 0.000 2.343 39 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 39 V C 2.585 178.460 176.094 -0.365 0.000 1.051 39 V CA 1.879 63.751 62.300 -0.714 0.000 1.036 39 V CB -0.704 30.815 31.823 -0.506 0.000 0.654 39 V HN 0.529 nan 8.190 nan 0.000 0.451 40 A N -0.212 122.494 122.820 -0.191 0.000 1.898 40 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 40 A C 1.997 179.550 177.584 -0.052 0.000 1.181 40 A CA 1.851 53.833 52.037 -0.092 0.000 0.620 40 A CB -0.587 18.370 19.000 -0.071 0.000 0.819 40 A HN 0.524 nan 8.150 nan 0.000 0.442 41 D N -0.169 120.201 120.400 -0.051 0.000 2.144 41 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 41 D C 2.049 178.377 176.300 0.046 0.000 0.984 41 D CA 1.501 55.501 54.000 0.000 0.000 0.834 41 D CB -0.679 40.127 40.800 0.009 0.000 0.955 41 D HN 0.441 nan 8.370 nan 0.000 0.465 42 G N 0.829 109.666 108.800 0.062 0.000 2.408 42 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 42 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 42 G C 1.616 176.625 174.900 0.182 0.000 1.150 42 G CA 0.493 45.723 45.100 0.217 0.000 0.776 42 G HN 0.244 nan 8.290 nan 0.000 0.542 43 L N 0.654 121.948 121.223 0.118 0.000 2.046 43 L HA 0.054 4.394 4.340 -0.001 0.000 0.208 43 L C 2.682 179.634 176.870 0.137 0.000 1.077 43 L CA 1.990 56.924 54.840 0.157 0.000 0.747 43 L CB -0.488 41.662 42.059 0.152 0.000 0.896 43 L HN 0.122 nan 8.230 nan 0.000 0.432 44 K N -0.610 119.841 120.400 0.085 0.000 2.057 44 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 44 K C 1.898 178.543 176.600 0.074 0.000 1.049 44 K CA 1.731 58.057 56.287 0.067 0.000 0.931 44 K CB -0.349 32.171 32.500 0.033 0.000 0.714 44 K HN 0.427 nan 8.250 nan 0.000 0.440 45 D N 0.872 121.320 120.400 0.079 0.000 2.117 45 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 45 D C 1.756 178.105 176.300 0.083 0.000 0.987 45 D CA 1.022 55.067 54.000 0.074 0.000 0.829 45 D CB 0.049 40.896 40.800 0.079 0.000 0.961 45 D HN 0.094 nan 8.370 nan 0.000 0.460 46 I N -0.065 120.570 120.570 0.109 0.000 2.252 46 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 46 I C 2.265 178.448 176.117 0.111 0.000 1.102 46 I CA 0.634 62.002 61.300 0.113 0.000 1.385 46 I CB -0.120 37.968 38.000 0.146 0.000 1.064 46 I HN 0.125 nan 8.210 nan 0.000 0.414 47 L N 0.002 121.303 121.223 0.131 0.000 2.093 47 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 47 L C 2.713 179.632 176.870 0.081 0.000 1.085 47 L CA 1.310 56.226 54.840 0.127 0.000 0.755 47 L CB -0.545 41.615 42.059 0.168 0.000 0.904 47 L HN 0.163 nan 8.230 nan 0.000 0.435 48 R N -0.195 120.346 120.500 0.067 0.000 2.092 48 R HA -0.186 4.154 4.340 -0.001 0.000 0.231 48 R C 1.917 178.240 176.300 0.038 0.000 1.119 48 R CA 1.647 57.773 56.100 0.044 0.000 0.970 48 R CB -0.357 29.965 30.300 0.037 0.000 0.864 48 R HN 0.306 nan 8.270 nan 0.000 0.440 49 D N 0.707 121.134 120.400 0.046 0.000 2.097 49 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 49 D C 1.739 178.059 176.300 0.034 0.000 0.989 49 D CA 1.132 55.155 54.000 0.038 0.000 0.827 49 D CB 0.045 40.871 40.800 0.043 0.000 0.966 49 D HN 0.114 nan 8.370 nan 0.000 0.456 50 I N 0.442 121.036 120.570 0.041 0.000 2.179 50 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 50 I C 2.518 178.645 176.117 0.017 0.000 1.088 50 I CA 1.075 62.394 61.300 0.032 0.000 1.357 50 I CB -0.376 37.648 38.000 0.039 0.000 1.051 50 I HN 0.039 nan 8.210 nan 0.000 0.409 51 A N 0.801 123.630 122.820 0.015 0.000 1.908 51 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 51 A C 2.537 180.118 177.584 -0.004 0.000 1.181 51 A CA 2.108 54.141 52.037 -0.007 0.000 0.627 51 A CB -0.913 18.082 19.000 -0.008 0.000 0.818 51 A HN 0.451 nan 8.150 nan 0.000 0.445 52 A N -0.780 122.044 122.820 0.008 0.000 1.877 52 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 52 A C 2.093 179.683 177.584 0.011 0.000 1.186 52 A CA 1.635 53.678 52.037 0.010 0.000 0.620 52 A CB -0.643 18.366 19.000 0.014 0.000 0.822 52 A HN 0.647 nan 8.150 nan 0.000 0.443 53 Q N -0.304 119.504 119.800 0.013 0.000 2.181 53 Q HA -0.117 4.222 4.340 -0.001 0.000 0.205 53 Q C 0.823 176.829 176.000 0.011 0.000 0.980 53 Q CA 1.306 57.117 55.803 0.013 0.000 0.862 53 Q CB -0.153 28.595 28.738 0.015 0.000 0.905 53 Q HN 0.631 nan 8.270 nan 0.000 0.429 54 N N -0.778 117.926 118.700 0.007 0.000 2.235 54 N HA 0.072 4.812 4.740 -0.001 0.000 0.209 54 N C 0.249 175.760 175.510 0.002 0.000 1.122 54 N CA 0.644 53.698 53.050 0.006 0.000 0.845 54 N CB 1.262 39.752 38.487 0.005 0.000 1.004 54 N HN 0.298 nan 8.380 nan 0.000 0.499 55 G N 1.527 110.330 108.800 0.004 0.000 2.283 55 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.280 55 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.280 55 G C -0.058 174.839 174.900 -0.006 0.000 1.029 55 G CA 0.315 45.419 45.100 0.008 0.000 0.840 55 G HN 0.281 nan 8.290 nan 0.000 0.505 56 L N -0.286 120.917 121.223 -0.033 0.000 2.307 56 L HA 0.517 4.856 4.340 -0.001 0.000 0.282 56 L C 0.667 177.510 176.870 -0.045 0.000 1.051 56 L CA -0.752 54.043 54.840 -0.075 0.000 0.804 56 L CB 1.641 43.607 42.059 -0.155 0.000 1.197 56 L HN 0.332 nan 8.230 nan 0.000 0.431 57 E N 2.413 122.593 120.200 -0.034 0.000 2.174 57 E HA 0.303 4.652 4.350 -0.001 0.000 0.282 57 E C -1.328 175.259 176.600 -0.023 0.000 0.992 57 E CA -0.694 55.697 56.400 -0.015 0.000 0.803 57 E CB 1.641 31.343 29.700 0.003 0.000 1.090 57 E HN 0.305 nan 8.360 nan 0.000 0.396 58 V N 7.420 127.326 119.914 -0.013 0.000 2.368 58 V HA 0.095 4.214 4.120 -0.001 0.000 0.266 58 V C 1.198 177.289 176.094 -0.006 0.000 1.045 58 V CA -0.014 62.282 62.300 -0.007 0.000 0.899 58 V CB 0.736 32.561 31.823 0.004 0.000 1.006 58 V HN 0.809 nan 8.190 nan 0.000 0.470 59 I N 3.430 123.996 120.570 -0.006 0.000 2.235 59 I HA 0.027 4.196 4.170 -0.001 0.000 0.241 59 I C 1.079 177.185 176.117 -0.019 0.000 1.085 59 I CA 1.177 62.468 61.300 -0.014 0.000 1.378 59 I CB 0.101 38.090 38.000 -0.017 0.000 1.076 59 I HN 0.769 nan 8.210 nan 0.000 0.415 60 T N -1.536 113.008 114.554 -0.016 0.000 2.868 60 T HA 0.615 4.965 4.350 -0.001 0.000 0.306 60 T C -0.739 173.956 174.700 -0.008 0.000 1.224 60 T CA -0.758 61.327 62.100 -0.025 0.000 1.012 60 T CB 2.677 71.513 68.868 -0.053 0.000 1.221 60 T HN 0.103 nan 8.240 nan 0.000 0.499 61 M N 1.471 121.061 119.600 -0.016 0.000 2.322 61 M HA 0.662 5.142 4.480 -0.001 0.000 0.286 61 M C -2.241 174.038 176.300 -0.034 0.000 1.111 61 M CA -0.337 54.959 55.300 -0.007 0.000 0.941 61 M CB 2.111 34.712 32.600 0.001 0.000 1.671 61 M HN 0.761 nan 8.290 nan 0.000 0.470 62 E N 3.027 123.205 120.200 -0.037 0.000 2.246 62 E HA 0.570 4.920 4.350 -0.001 0.000 0.266 62 E C -1.499 175.044 176.600 -0.096 0.000 0.880 62 E CA -0.555 55.803 56.400 -0.071 0.000 0.762 62 E CB 2.801 32.431 29.700 -0.116 0.000 1.180 62 E HN 0.461 nan 8.360 nan 0.000 0.416 63 V N 4.502 124.345 119.914 -0.118 0.000 2.384 63 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 63 V C -0.348 175.638 176.094 -0.181 0.000 1.020 63 V CA -0.643 61.560 62.300 -0.162 0.000 0.850 63 V CB 1.057 32.820 31.823 -0.101 0.000 0.987 63 V HN 0.670 nan 8.190 nan 0.000 0.436 64 M N 5.573 124.994 119.600 -0.299 0.000 2.706 64 M HA 0.466 4.946 4.480 -0.001 0.000 0.304 64 M C -1.654 174.553 176.300 -0.154 0.000 1.217 64 M CA -2.544 52.600 55.300 -0.260 0.000 0.922 64 M CB 1.363 33.687 32.600 -0.460 0.000 1.637 64 M HN 0.170 nan 8.290 nan 0.000 0.492 65 P HA -0.171 nan 4.420 nan 0.000 0.217 65 P C 0.209 177.533 177.300 0.040 0.000 1.148 65 P CA 1.551 64.648 63.100 -0.005 0.000 0.828 65 P CB 0.136 31.847 31.700 0.018 0.000 0.783 66 D N -3.504 116.943 120.400 0.079 0.000 2.469 66 D HA 0.009 4.649 4.640 -0.001 0.000 0.213 66 D C 0.488 176.901 176.300 0.189 0.000 1.135 66 D CA -0.067 54.022 54.000 0.150 0.000 0.834 66 D CB -0.504 40.400 40.800 0.172 0.000 1.009 66 D HN 0.306 nan 8.370 nan 0.000 0.507 67 H N -2.122 116.919 119.070 -0.048 0.000 3.014 67 H HA 0.625 5.180 4.556 -0.001 0.000 0.337 67 H C -1.918 173.213 175.328 -0.329 0.000 1.320 67 H CA -0.912 55.014 56.048 -0.204 0.000 1.128 67 H CB 0.947 30.586 29.762 -0.204 0.000 1.862 67 H HN -0.185 nan 8.280 nan 0.000 0.536 68 V N 1.786 121.294 119.914 -0.677 0.000 2.789 68 V HA 0.336 4.455 4.120 -0.001 0.000 0.311 68 V C -0.405 175.254 176.094 -0.725 0.000 1.073 68 V CA -0.684 61.133 62.300 -0.804 0.000 0.921 68 V CB 1.991 32.992 31.823 -1.370 0.000 1.009 68 V HN 0.787 nan 8.190 nan 0.000 0.426 69 H N 4.171 123.027 119.070 -0.356 0.000 2.524 69 H HA 0.717 5.273 4.556 -0.001 0.000 0.353 69 H C -1.207 174.080 175.328 -0.068 0.000 1.136 69 H CA -0.558 55.431 56.048 -0.098 0.000 1.193 69 H CB 2.588 32.403 29.762 0.088 0.000 1.558 69 H HN 0.368 nan 8.280 nan 0.000 0.515 70 L N 3.317 124.665 121.223 0.209 0.000 2.436 70 L HA 0.212 4.552 4.340 -0.001 0.000 0.268 70 L C -1.168 175.842 176.870 0.233 0.000 0.974 70 L CA -0.938 54.008 54.840 0.175 0.000 0.826 70 L CB 2.524 44.694 42.059 0.186 0.000 1.291 70 L HN 0.204 nan 8.230 nan 0.000 0.406 71 L N 4.472 125.770 121.223 0.125 0.000 2.276 71 L HA 0.603 4.943 4.340 -0.001 0.000 0.286 71 L C -0.620 176.287 176.870 0.063 0.000 1.024 71 L CA -0.017 54.879 54.840 0.093 0.000 0.826 71 L CB 1.236 43.290 42.059 -0.007 0.000 1.211 71 L HN 0.398 nan 8.230 nan 0.000 0.422 72 L N 2.189 123.461 121.223 0.082 0.000 2.319 72 L HA 0.693 5.032 4.340 -0.001 0.000 0.267 72 L C -0.005 176.889 176.870 0.039 0.000 1.011 72 L CA -0.599 54.250 54.840 0.014 0.000 0.818 72 L CB 2.123 44.117 42.059 -0.108 0.000 1.316 72 L HN 0.509 nan 8.230 nan 0.000 0.432 73 S N 0.485 116.189 115.700 0.007 0.000 2.500 73 S HA 0.911 5.380 4.470 -0.001 0.000 0.301 73 S C -0.861 173.767 174.600 0.048 0.000 1.092 73 S CA -0.216 58.005 58.200 0.033 0.000 1.030 73 S CB 1.592 64.807 63.200 0.024 0.000 1.031 73 S HN 0.773 nan 8.310 nan 0.000 0.483 74 A N 2.425 125.315 122.820 0.118 0.000 2.552 74 A HA 0.895 5.215 4.320 -0.001 0.000 0.288 74 A C 0.029 177.682 177.584 0.116 0.000 1.193 74 A CA -0.525 51.575 52.037 0.104 0.000 0.713 74 A CB 0.967 20.047 19.000 0.132 0.000 1.305 74 A HN 0.992 nan 8.150 nan 0.000 0.424 75 T N -2.259 112.274 114.554 -0.036 0.000 2.912 75 T HA 0.587 4.936 4.350 -0.001 0.000 0.280 75 T C -2.232 172.215 174.700 -0.422 0.000 0.989 75 T CA -1.562 60.287 62.100 -0.418 0.000 0.995 75 T CB 1.111 69.789 68.868 -0.317 0.000 1.077 75 T HN 0.198 nan 8.240 nan 0.000 0.531 76 P HA 0.038 nan 4.420 nan 0.000 0.226 76 P C 0.986 178.096 177.300 -0.317 0.000 1.153 76 P CA 0.677 63.494 63.100 -0.472 0.000 0.777 76 P CB 0.016 31.290 31.700 -0.710 0.000 0.794 77 Q N -1.074 118.534 119.800 -0.321 0.000 2.403 77 Q HA 0.055 4.395 4.340 -0.001 0.000 0.203 77 Q C 0.409 176.366 176.000 -0.072 0.000 0.932 77 Q CA 0.535 56.236 55.803 -0.170 0.000 0.945 77 Q CB -0.311 28.345 28.738 -0.137 0.000 1.045 77 Q HN 0.409 nan 8.270 nan 0.000 0.511 78 Q N 0.466 120.250 119.800 -0.026 0.000 2.456 78 Q HA 0.523 4.863 4.340 -0.001 0.000 0.234 78 Q C -0.872 175.195 176.000 0.112 0.000 1.061 78 Q CA -0.523 55.331 55.803 0.085 0.000 0.896 78 Q CB 1.199 30.018 28.738 0.136 0.000 1.233 78 Q HN 0.196 nan 8.270 nan 0.000 0.506 79 A N 2.557 125.360 122.820 -0.030 0.000 2.388 79 A HA 0.190 4.509 4.320 -0.001 0.000 0.257 79 A C 0.969 178.240 177.584 -0.521 0.000 1.095 79 A CA -0.290 51.639 52.037 -0.179 0.000 0.791 79 A CB 0.276 19.185 19.000 -0.152 0.000 1.029 79 A HN 0.926 nan 8.150 nan 0.000 0.489 80 I N 2.161 122.279 120.570 -0.753 0.000 2.118 80 I HA -0.196 3.973 4.170 -0.001 0.000 0.241 80 I C -0.585 174.879 176.117 -1.089 0.000 1.070 80 I CA 1.854 62.333 61.300 -1.368 0.000 1.327 80 I CB -1.058 36.468 38.000 -0.790 0.000 1.034 80 I HN 0.504 nan 8.210 nan 0.000 0.405 81 P HA -0.136 nan 4.420 nan 0.000 0.218 81 P C 0.904 177.972 177.300 -0.387 0.000 1.148 81 P CA 1.429 64.286 63.100 -0.406 0.000 0.822 81 P CB -0.065 31.517 31.700 -0.196 0.000 0.784 82 D N -0.735 119.459 120.400 -0.343 0.000 2.103 82 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 82 D C 1.833 178.040 176.300 -0.156 0.000 0.978 82 D CA 1.109 54.988 54.000 -0.202 0.000 0.829 82 D CB -0.868 39.861 40.800 -0.120 0.000 0.981 82 D HN 0.337 nan 8.370 nan 0.000 0.464 83 F N 0.123 119.946 119.950 -0.211 0.000 2.325 83 F HA -0.011 4.515 4.527 -0.001 0.000 0.299 83 F C 2.018 177.639 175.800 -0.297 0.000 1.090 83 F CA 0.263 58.134 58.000 -0.216 0.000 1.392 83 F CB -0.640 38.250 39.000 -0.183 0.000 1.053 83 F HN -0.247 nan 8.300 nan 0.000 0.521 84 V N 1.256 120.962 119.914 -0.346 0.000 2.453 84 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 84 V C 2.679 178.521 176.094 -0.419 0.000 1.048 84 V CA 2.058 64.063 62.300 -0.493 0.000 1.049 84 V CB -0.670 30.560 31.823 -0.988 0.000 0.672 84 V HN 0.405 nan 8.190 nan 0.000 0.457 85 K N 0.513 120.725 120.400 -0.314 0.000 2.026 85 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 85 K C 2.219 178.729 176.600 -0.150 0.000 1.048 85 K CA 1.574 57.736 56.287 -0.207 0.000 0.929 85 K CB -0.318 32.095 32.500 -0.146 0.000 0.713 85 K HN 0.399 nan 8.250 nan 0.000 0.439 86 A N 1.456 124.210 122.820 -0.111 0.000 1.883 86 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 86 A C 2.166 179.706 177.584 -0.072 0.000 1.186 86 A CA 1.473 53.474 52.037 -0.059 0.000 0.624 86 A CB -0.652 18.337 19.000 -0.019 0.000 0.822 86 A HN 0.318 nan 8.150 nan 0.000 0.444 87 L N -0.967 120.178 121.223 -0.130 0.000 2.005 87 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 87 L C 2.664 179.378 176.870 -0.261 0.000 1.072 87 L CA 1.823 56.561 54.840 -0.170 0.000 0.744 87 L CB -0.410 41.513 42.059 -0.227 0.000 0.895 87 L HN 0.314 nan 8.230 nan 0.000 0.433 88 K N -0.184 119.915 120.400 -0.501 0.000 2.031 88 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 88 K C 2.162 178.788 176.600 0.043 0.000 1.049 88 K CA 1.156 57.129 56.287 -0.524 0.000 0.939 88 K CB -0.507 31.469 32.500 -0.873 0.000 0.717 88 K HN 0.346 nan 8.250 nan 0.000 0.438 89 G N 1.287 110.074 108.800 -0.020 0.000 2.459 89 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.217 89 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.217 89 G C 1.639 176.594 174.900 0.092 0.000 1.183 89 G CA 1.092 46.226 45.100 0.056 0.000 0.776 89 G HN 0.360 nan 8.290 nan 0.000 0.552 90 A N 1.019 123.877 122.820 0.063 0.000 1.930 90 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 90 A C 2.731 180.391 177.584 0.126 0.000 1.175 90 A CA 2.414 54.498 52.037 0.078 0.000 0.627 90 A CB -0.646 18.384 19.000 0.050 0.000 0.815 90 A HN 0.734 nan 8.150 nan 0.000 0.443 91 S N 0.242 116.054 115.700 0.186 0.000 2.383 91 S HA 0.050 4.519 4.470 -0.001 0.000 0.227 91 S C 2.080 176.826 174.600 0.242 0.000 1.026 91 S CA 1.233 59.595 58.200 0.269 0.000 0.981 91 S CB -0.624 62.827 63.200 0.419 0.000 0.818 91 S HN 0.830 nan 8.310 nan 0.000 0.472 92 A N 2.662 125.635 122.820 0.256 0.000 1.877 92 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 92 A C 2.278 179.927 177.584 0.108 0.000 1.186 92 A CA 1.775 53.807 52.037 -0.009 0.000 0.620 92 A CB -0.792 18.200 19.000 -0.013 0.000 0.822 92 A HN 0.539 nan 8.150 nan 0.000 0.443 93 R N 0.171 120.761 120.500 0.150 0.000 2.070 93 R HA -0.089 4.251 4.340 -0.001 0.000 0.233 93 R C 2.174 178.555 176.300 0.135 0.000 1.137 93 R CA 2.121 58.313 56.100 0.153 0.000 0.945 93 R CB -0.548 29.812 30.300 0.100 0.000 0.845 93 R HN 0.533 nan 8.270 nan 0.000 0.430 94 R N -0.638 119.923 120.500 0.103 0.000 2.115 94 R HA 0.006 4.345 4.340 -0.001 0.000 0.230 94 R C 2.276 178.617 176.300 0.068 0.000 1.111 94 R CA 1.436 57.583 56.100 0.078 0.000 0.976 94 R CB -0.240 30.106 30.300 0.076 0.000 0.870 94 R HN 0.243 nan 8.270 nan 0.000 0.445 95 M N -0.336 119.302 119.600 0.064 0.000 2.099 95 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 95 M C 1.978 178.290 176.300 0.021 0.000 1.067 95 M CA 1.637 56.970 55.300 0.055 0.000 1.124 95 M CB -0.662 31.877 32.600 -0.102 0.000 1.353 95 M HN 0.097 nan 8.290 nan 0.000 0.410 96 F N -0.207 119.762 119.950 0.033 0.000 2.171 96 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 96 F C 2.420 178.225 175.800 0.007 0.000 1.090 96 F CA 0.772 58.785 58.000 0.022 0.000 1.293 96 F CB -0.454 38.543 39.000 -0.005 0.000 1.013 96 F HN -0.121 nan 8.300 nan 0.000 0.486 97 V N -0.397 119.615 119.914 0.164 0.000 2.358 97 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 97 V C 2.426 178.491 176.094 -0.047 0.000 1.047 97 V CA 1.795 64.129 62.300 0.058 0.000 1.035 97 V CB -1.075 30.767 31.823 0.032 0.000 0.658 97 V HN 0.344 nan 8.190 nan 0.000 0.452 98 A N -1.658 121.071 122.820 -0.151 0.000 2.016 98 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 98 A C 0.932 178.050 177.584 -0.777 0.000 1.162 98 A CA 0.929 52.679 52.037 -0.477 0.000 0.662 98 A CB -0.250 18.379 19.000 -0.618 0.000 0.812 98 A HN 0.617 nan 8.150 nan 0.000 0.450 99 Y N -1.457 118.861 120.300 0.031 0.000 2.662 99 Y HA 0.325 4.874 4.550 -0.001 0.000 0.358 99 Y C -2.126 173.816 175.900 0.071 0.000 1.041 99 Y CA -2.007 56.109 58.100 0.026 0.000 1.184 99 Y CB 1.099 39.550 38.460 -0.015 0.000 1.114 99 Y HN 0.144 nan 8.280 nan 0.000 0.650 100 P HA -0.237 nan 4.420 nan 0.000 0.219 100 P C 1.547 178.965 177.300 0.195 0.000 1.146 100 P CA 1.370 64.575 63.100 0.175 0.000 0.808 100 P CB 0.315 32.076 31.700 0.101 0.000 0.779 101 Q N -0.021 119.885 119.800 0.176 0.000 2.368 101 Q HA -0.140 4.200 4.340 -0.001 0.000 0.210 101 Q C 1.802 177.908 176.000 0.177 0.000 0.982 101 Q CA 1.293 57.188 55.803 0.153 0.000 0.884 101 Q CB -1.373 27.440 28.738 0.125 0.000 0.933 101 Q HN 0.322 nan 8.270 nan 0.000 0.460 102 L N 0.541 121.891 121.223 0.211 0.000 2.265 102 L HA -0.105 4.234 4.340 -0.001 0.000 0.215 102 L C 2.302 179.401 176.870 0.382 0.000 1.117 102 L CA 1.182 56.147 54.840 0.209 0.000 0.782 102 L CB -0.267 41.802 42.059 0.018 0.000 0.914 102 L HN 0.160 nan 8.230 nan 0.000 0.441 103 K N 0.269 120.908 120.400 0.399 0.000 2.442 103 K HA -0.174 4.146 4.320 -0.001 0.000 0.198 103 K C 1.873 178.673 176.600 0.334 0.000 1.042 103 K CA 1.084 57.575 56.287 0.339 0.000 0.958 103 K CB 0.002 32.621 32.500 0.197 0.000 0.766 103 K HN 0.529 nan 8.250 nan 0.000 0.474 104 E N 1.029 121.394 120.200 0.274 0.000 2.106 104 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 104 E C 1.295 178.141 176.600 0.410 0.000 0.984 104 E CA 0.961 57.516 56.400 0.257 0.000 0.806 104 E CB 0.110 29.901 29.700 0.152 0.000 0.750 104 E HN 0.018 nan 8.360 nan 0.000 0.458 105 K N 0.112 120.738 120.400 0.375 0.000 2.360 105 K HA 0.283 4.602 4.320 -0.001 0.000 0.196 105 K C 0.352 177.116 176.600 0.273 0.000 1.049 105 K CA 0.127 56.641 56.287 0.379 0.000 1.049 105 K CB 1.094 33.675 32.500 0.136 0.000 0.881 105 K HN 0.179 nan 8.250 nan 0.000 0.542 106 L N 1.468 122.868 121.223 0.294 0.000 2.457 106 L HA 0.288 4.628 4.340 -0.001 0.000 0.252 106 L C -0.142 176.810 176.870 0.136 0.000 1.132 106 L CA -0.693 54.237 54.840 0.151 0.000 0.938 106 L CB 0.414 42.676 42.059 0.338 0.000 1.246 106 L HN 0.181 nan 8.230 nan 0.000 0.476 107 W N 0.285 121.652 121.300 0.112 0.000 3.220 107 W HA 0.408 5.068 4.660 -0.001 0.000 0.328 107 W C 1.056 177.557 176.519 -0.029 0.000 1.205 107 W CA -0.195 57.152 57.345 0.002 0.000 1.773 107 W CB -0.074 29.395 29.460 0.014 0.000 1.086 107 W HN 0.305 nan 8.180 nan 0.000 0.622 108 G N 0.532 109.205 108.800 -0.212 0.000 3.284 108 G HA2 0.352 4.312 3.960 -0.001 0.000 0.236 108 G HA3 0.352 4.312 3.960 -0.001 0.000 0.236 108 G C 1.293 176.141 174.900 -0.088 0.000 1.158 108 G CA 0.055 45.096 45.100 -0.098 0.000 0.774 108 G HN 0.880 nan 8.290 nan 0.000 0.545 109 G N -0.103 108.591 108.800 -0.177 0.000 2.141 109 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 109 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 109 G C -0.107 174.738 174.900 -0.092 0.000 0.982 109 G CA -0.095 44.886 45.100 -0.198 0.000 0.662 109 G HN 0.489 nan 8.290 nan 0.000 0.527 110 N N -0.341 118.346 118.700 -0.022 0.000 2.352 110 N HA 0.489 5.229 4.740 -0.001 0.000 0.291 110 N C 0.529 176.106 175.510 0.111 0.000 1.040 110 N CA -0.572 52.502 53.050 0.041 0.000 0.864 110 N CB 1.913 40.356 38.487 -0.072 0.000 1.440 110 N HN 0.140 nan 8.380 nan 0.000 0.483 111 L N 0.995 122.204 121.223 -0.023 0.000 2.357 111 L HA 0.433 4.772 4.340 -0.001 0.000 0.211 111 L C -0.289 176.288 176.870 -0.489 0.000 1.075 111 L CA 0.822 55.370 54.840 -0.487 0.000 0.830 111 L CB 0.163 41.512 42.059 -1.184 0.000 0.996 111 L HN 0.488 nan 8.230 nan 0.000 0.467 112 W N 0.285 121.601 121.300 0.027 0.000 2.578 112 W HA 0.359 5.019 4.660 -0.001 0.000 0.346 112 W C 0.368 176.858 176.519 -0.047 0.000 1.075 112 W CA -1.079 56.287 57.345 0.035 0.000 1.233 112 W CB 0.346 29.835 29.460 0.048 0.000 1.358 112 W HN -0.134 nan 8.180 nan 0.000 0.574 113 N N 3.405 122.279 118.700 0.289 0.000 2.492 113 N HA 0.031 4.771 4.740 -0.001 0.000 0.262 113 N C -1.204 174.375 175.510 0.116 0.000 1.202 113 N CA -1.051 52.056 53.050 0.095 0.000 0.926 113 N CB 1.224 39.777 38.487 0.110 0.000 1.078 113 N HN 0.157 nan 8.380 nan 0.000 0.454 114 P HA -0.017 nan 4.420 nan 0.000 0.242 114 P C -0.137 177.182 177.300 0.031 0.000 1.197 114 P CA 0.297 63.417 63.100 0.034 0.000 0.765 114 P CB 0.019 31.719 31.700 -0.000 0.000 0.936 115 S N 0.192 115.908 115.700 0.027 0.000 2.681 115 S HA 0.632 5.101 4.470 -0.001 0.000 0.299 115 S C -0.607 174.036 174.600 0.072 0.000 1.113 115 S CA -0.686 57.499 58.200 -0.026 0.000 1.013 115 S CB 0.991 64.145 63.200 -0.077 0.000 1.076 115 S HN 0.197 nan 8.310 nan 0.000 0.534 116 Y N -1.680 118.595 120.300 -0.042 0.000 2.581 116 Y HA 0.790 5.339 4.550 -0.001 0.000 0.345 116 Y C -0.678 175.204 175.900 -0.030 0.000 1.036 116 Y CA -1.567 56.522 58.100 -0.018 0.000 1.042 116 Y CB 0.680 39.098 38.460 -0.071 0.000 1.289 116 Y HN 0.885 nan 8.280 nan 0.000 0.471 117 C N 4.319 123.712 119.300 0.154 0.000 2.351 117 C HA 0.852 5.312 4.460 -0.001 0.000 0.326 117 C C -0.767 174.305 174.990 0.137 0.000 1.272 117 C CA -0.680 58.360 59.018 0.036 0.000 1.650 117 C CB -0.238 27.474 27.740 -0.047 0.000 2.257 117 C HN 0.854 nan 8.230 nan 0.000 0.505 118 I N 5.844 126.490 120.570 0.126 0.000 2.607 118 I HA 0.753 4.922 4.170 -0.001 0.000 0.290 118 I C -1.604 174.604 176.117 0.152 0.000 1.129 118 I CA -0.301 61.105 61.300 0.177 0.000 1.042 118 I CB 1.599 39.749 38.000 0.251 0.000 1.242 118 I HN 0.655 nan 8.210 nan 0.000 0.421 119 L N 5.743 127.088 121.223 0.203 0.000 2.401 119 L HA 0.638 4.977 4.340 -0.001 0.000 0.266 119 L C -0.070 176.970 176.870 0.283 0.000 0.991 119 L CA -0.516 54.448 54.840 0.207 0.000 0.818 119 L CB 2.389 44.548 42.059 0.167 0.000 1.321 119 L HN 0.670 nan 8.230 nan 0.000 0.413 120 T N -0.553 114.128 114.554 0.213 0.000 2.899 120 T HA 0.682 5.031 4.350 -0.001 0.000 0.295 120 T C -0.173 174.567 174.700 0.066 0.000 1.033 120 T CA -0.656 61.513 62.100 0.115 0.000 1.084 120 T CB 1.352 70.256 68.868 0.060 0.000 0.979 120 T HN 0.264 nan 8.240 nan 0.000 0.532 121 V N 1.914 121.818 119.914 -0.017 0.000 2.760 121 V HA 0.658 4.777 4.120 -0.001 0.000 0.309 121 V C -0.264 175.801 176.094 -0.048 0.000 1.077 121 V CA -0.933 61.365 62.300 -0.004 0.000 0.910 121 V CB 2.366 34.199 31.823 0.017 0.000 1.008 121 V HN 1.287 nan 8.190 nan 0.000 0.424 122 S N 2.208 117.890 115.700 -0.030 0.000 2.566 122 S HA 0.567 5.036 4.470 -0.001 0.000 0.298 122 S C 0.334 174.912 174.600 -0.036 0.000 1.083 122 S CA -0.815 57.362 58.200 -0.038 0.000 0.978 122 S CB 2.295 65.479 63.200 -0.026 0.000 1.073 122 S HN 0.602 nan 8.310 nan 0.000 0.491 123 E N 1.204 121.377 120.200 -0.044 0.000 2.150 123 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 123 E C -0.007 176.567 176.600 -0.043 0.000 0.985 123 E CA 0.988 57.361 56.400 -0.046 0.000 0.814 123 E CB -0.109 29.559 29.700 -0.054 0.000 0.752 123 E HN 0.547 nan 8.360 nan 0.000 0.466 124 N N 0.629 119.304 118.700 -0.042 0.000 2.432 124 N HA 0.136 4.875 4.740 -0.001 0.000 0.292 124 N C -0.043 175.454 175.510 -0.022 0.000 1.193 124 N CA -0.143 52.885 53.050 -0.037 0.000 0.878 124 N CB 1.592 40.050 38.487 -0.049 0.000 1.252 124 N HN -0.042 nan 8.380 nan 0.000 0.520 125 T N -2.211 112.335 114.554 -0.014 0.000 2.828 125 T HA 0.139 4.489 4.350 -0.001 0.000 0.290 125 T C 1.380 176.082 174.700 0.003 0.000 1.019 125 T CA -0.469 61.628 62.100 -0.004 0.000 1.031 125 T CB 1.467 70.334 68.868 -0.001 0.000 1.001 125 T HN 0.476 nan 8.240 nan 0.000 0.531 126 R N 0.828 121.333 120.500 0.008 0.000 2.091 126 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 126 R C 2.414 178.724 176.300 0.016 0.000 1.136 126 R CA 1.789 57.897 56.100 0.013 0.000 0.959 126 R CB -1.185 29.124 30.300 0.016 0.000 0.856 126 R HN 0.860 nan 8.270 nan 0.000 0.437 127 A N 0.966 123.794 122.820 0.013 0.000 1.902 127 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 127 A C 2.135 179.731 177.584 0.019 0.000 1.181 127 A CA 1.550 53.595 52.037 0.014 0.000 0.623 127 A CB -0.479 18.527 19.000 0.011 0.000 0.818 127 A HN 0.538 nan 8.150 nan 0.000 0.443 128 Q N -0.584 119.226 119.800 0.017 0.000 2.084 128 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 128 Q C 2.030 178.061 176.000 0.051 0.000 0.978 128 Q CA 1.587 57.404 55.803 0.023 0.000 0.844 128 Q CB -0.343 28.396 28.738 0.001 0.000 0.898 128 Q HN 0.750 nan 8.270 nan 0.000 0.426 129 I N 0.518 121.114 120.570 0.043 0.000 2.179 129 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 129 I C 2.705 178.868 176.117 0.078 0.000 1.088 129 I CA 1.289 62.633 61.300 0.074 0.000 1.357 129 I CB -0.295 37.731 38.000 0.043 0.000 1.051 129 I HN 0.297 nan 8.210 nan 0.000 0.409 130 Q N 1.437 121.259 119.800 0.037 0.000 2.096 130 Q HA -0.294 4.046 4.340 -0.001 0.000 0.204 130 Q C 2.262 178.260 176.000 -0.004 0.000 0.982 130 Q CA 1.920 57.729 55.803 0.010 0.000 0.850 130 Q CB -0.048 28.695 28.738 0.010 0.000 0.901 130 Q HN 0.355 nan 8.270 nan 0.000 0.422 131 K N -0.729 119.684 120.400 0.023 0.000 2.097 131 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 131 K C 2.049 178.664 176.600 0.025 0.000 1.050 131 K CA 1.310 57.608 56.287 0.018 0.000 0.938 131 K CB -0.312 32.208 32.500 0.032 0.000 0.718 131 K HN 0.290 nan 8.250 nan 0.000 0.442 132 Y N 1.468 121.734 120.300 -0.056 0.000 2.145 132 Y HA -0.159 4.390 4.550 -0.000 0.000 0.286 132 Y C 1.718 177.554 175.900 -0.107 0.000 1.145 132 Y CA 1.524 59.586 58.100 -0.063 0.000 1.148 132 Y CB -0.218 38.212 38.460 -0.051 0.000 0.981 132 Y HN 0.001 nan 8.280 nan 0.000 0.507 133 I N 0.170 120.588 120.570 -0.252 0.000 2.208 133 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 133 I C 2.385 178.140 176.117 -0.603 0.000 1.097 133 I CA 1.856 62.872 61.300 -0.474 0.000 1.363 133 I CB -0.391 37.429 38.000 -0.299 0.000 1.051 133 I HN 0.228 nan 8.210 nan 0.000 0.413 134 E N 1.210 121.207 120.200 -0.339 0.000 2.077 134 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 134 E C 2.245 178.735 176.600 -0.184 0.000 0.989 134 E CA 1.946 58.214 56.400 -0.221 0.000 0.800 134 E CB -0.180 29.468 29.700 -0.087 0.000 0.746 134 E HN 0.513 nan 8.360 nan 0.000 0.452 135 S N -0.142 115.442 115.700 -0.194 0.000 2.383 135 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 135 S C 1.944 176.428 174.600 -0.194 0.000 1.030 135 S CA 1.041 59.151 58.200 -0.150 0.000 1.002 135 S CB -0.415 62.724 63.200 -0.102 0.000 0.829 135 S HN 0.213 nan 8.310 nan 0.000 0.467 136 Q N 1.171 120.751 119.800 -0.367 0.000 2.084 136 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 136 Q C 2.135 178.098 176.000 -0.062 0.000 0.978 136 Q CA 1.885 57.510 55.803 -0.296 0.000 0.844 136 Q CB -0.662 27.796 28.738 -0.467 0.000 0.898 136 Q HN 0.851 nan 8.270 nan 0.000 0.426 137 H N -0.094 118.898 119.070 -0.129 0.000 2.423 137 H HA -0.065 4.491 4.556 0.000 0.000 0.297 137 H C 1.063 176.355 175.328 -0.059 0.000 1.075 137 H CA 0.571 56.572 56.048 -0.078 0.000 1.342 137 H CB 0.389 30.114 29.762 -0.063 0.000 1.395 137 H HN 0.194 nan 8.280 nan 0.000 0.530 138 D N 0.665 121.100 120.400 0.059 0.000 2.347 138 D HA -0.008 4.632 4.640 -0.001 0.000 0.213 138 D C 0.407 176.711 176.300 0.006 0.000 0.985 138 D CA 0.414 54.428 54.000 0.023 0.000 0.879 138 D CB 0.123 40.926 40.800 0.005 0.000 0.919 138 D HN 0.238 nan 8.370 nan 0.000 0.526 139 K N 1.389 121.787 120.400 -0.003 0.000 2.485 139 K HA 0.191 4.511 4.320 -0.001 0.000 0.277 139 K C 0.888 177.489 176.600 0.001 0.000 0.990 139 K CA 0.649 56.933 56.287 -0.006 0.000 0.994 139 K CB 0.198 32.691 32.500 -0.012 0.000 0.906 139 K HN 0.207 nan 8.250 nan 0.000 0.488 140 E N 0.000 120.200 120.200 0.001 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 140 E CA 0.000 56.401 56.400 0.001 0.000 0.976 140 E CB 0.000 29.701 29.700 0.001 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440