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 2vvr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 K N 0.548 120.943 120.400 -0.008 0.000 2.335 2 K HA 0.292 4.612 4.320 -0.000 0.000 0.195 2 K C 0.183 176.795 176.600 0.020 0.000 1.058 2 K CA 0.576 56.865 56.287 0.003 0.000 0.988 2 K CB 1.170 33.668 32.500 -0.003 0.000 0.880 2 K HN 0.414 nan 8.250 nan 0.000 0.513 3 K N 1.450 121.868 120.400 0.030 0.000 2.413 3 K HA 0.373 4.693 4.320 -0.000 0.000 0.257 3 K C -0.951 175.691 176.600 0.070 0.000 0.946 3 K CA -0.450 55.863 56.287 0.044 0.000 0.823 3 K CB 1.731 34.252 32.500 0.035 0.000 1.109 3 K HN -0.160 nan 8.250 nan 0.000 0.427 4 I N 2.549 123.175 120.570 0.094 0.000 2.436 4 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 4 I C 0.092 176.283 176.117 0.124 0.000 1.010 4 I CA -0.916 60.464 61.300 0.134 0.000 1.098 4 I CB 1.503 39.615 38.000 0.186 0.000 1.266 4 I HN 0.634 nan 8.210 nan 0.000 0.434 5 A N 6.790 129.671 122.820 0.101 0.000 2.362 5 A HA 0.454 4.774 4.320 -0.000 0.000 0.276 5 A C -0.850 176.794 177.584 0.100 0.000 1.153 5 A CA -0.108 51.980 52.037 0.085 0.000 0.813 5 A CB 0.022 19.037 19.000 0.024 0.000 1.081 5 A HN 0.532 nan 8.150 nan 0.000 0.507 6 F N 2.668 122.608 119.950 -0.017 0.000 2.443 6 F HA 0.676 5.203 4.527 -0.000 0.000 0.335 6 F C 0.454 176.206 175.800 -0.080 0.000 1.104 6 F CA 0.109 58.077 58.000 -0.053 0.000 1.013 6 F CB 1.698 40.673 39.000 -0.041 0.000 1.136 6 F HN 0.698 nan 8.300 nan 0.000 0.470 7 G N 2.829 111.051 108.800 -0.964 0.000 2.696 7 G HA2 0.630 4.589 3.960 -0.000 0.000 0.295 7 G HA3 0.630 4.589 3.960 -0.000 0.000 0.295 7 G C -1.892 172.460 174.900 -0.913 0.000 1.398 7 G CA -0.550 44.134 45.100 -0.693 0.000 0.920 7 G HN 1.207 nan 8.290 nan 0.000 0.492 8 C N 0.469 119.412 119.300 -0.595 0.000 3.311 8 C HA 0.884 5.344 4.460 -0.000 0.000 0.325 8 C C -0.593 174.089 174.990 -0.514 0.000 1.352 8 C CA -0.794 57.952 59.018 -0.453 0.000 1.308 8 C CB 1.428 29.019 27.740 -0.249 0.000 1.619 8 C HN 0.978 nan 8.230 nan 0.000 0.469 9 D N -0.140 120.090 120.400 -0.283 0.000 2.539 9 D HA 0.256 4.895 4.640 -0.000 0.000 0.280 9 D C 1.333 177.569 176.300 -0.107 0.000 1.208 9 D CA 0.130 54.013 54.000 -0.195 0.000 1.088 9 D CB -0.076 40.742 40.800 0.030 0.000 1.149 9 D HN 0.871 nan 8.370 nan 0.000 0.596 10 H N -1.286 117.751 119.070 -0.055 0.000 2.491 10 H HA -0.014 4.542 4.556 -0.000 0.000 0.290 10 H C 1.576 176.955 175.328 0.086 0.000 1.050 10 H CA 1.061 57.105 56.048 -0.007 0.000 1.309 10 H CB -0.670 29.076 29.762 -0.026 0.000 1.392 10 H HN 0.166 nan 8.280 nan 0.000 0.554 11 V N 1.133 120.796 119.914 -0.418 0.000 2.446 11 V HA 0.002 4.122 4.120 -0.000 0.000 0.244 11 V C 3.016 179.063 176.094 -0.078 0.000 1.039 11 V CA 1.315 63.484 62.300 -0.218 0.000 1.045 11 V CB -0.896 30.747 31.823 -0.300 0.000 0.681 11 V HN 0.598 nan 8.190 nan 0.000 0.459 12 G N -0.574 108.161 108.800 -0.108 0.000 2.462 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 12 G C 1.550 176.469 174.900 0.033 0.000 1.121 12 G CA 0.794 45.852 45.100 -0.069 0.000 0.758 12 G HN 0.499 nan 8.290 nan 0.000 0.559 13 F N 2.205 122.119 119.950 -0.060 0.000 2.236 13 F HA -0.158 4.369 4.527 -0.000 0.000 0.302 13 F C 2.417 178.235 175.800 0.030 0.000 1.073 13 F CA 1.486 59.486 58.000 -0.001 0.000 1.336 13 F CB -0.055 38.941 39.000 -0.007 0.000 1.040 13 F HN 0.275 nan 8.300 nan 0.000 0.507 14 I N -1.387 119.170 120.570 -0.023 0.000 2.567 14 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 14 I C 1.496 177.530 176.117 -0.137 0.000 1.184 14 I CA 1.603 62.848 61.300 -0.092 0.000 1.451 14 I CB -0.554 37.452 38.000 0.009 0.000 1.089 14 I HN 0.173 nan 8.210 nan 0.000 0.441 15 L N 0.479 121.651 121.223 -0.085 0.000 2.585 15 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 15 L C 2.407 179.238 176.870 -0.065 0.000 1.113 15 L CA 0.155 54.978 54.840 -0.028 0.000 0.876 15 L CB -0.307 41.809 42.059 0.095 0.000 1.072 15 L HN 0.269 nan 8.230 nan 0.000 0.468 16 K N 0.245 120.540 120.400 -0.173 0.000 1.991 16 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 16 K C 2.247 178.668 176.600 -0.298 0.000 1.049 16 K CA 1.703 57.849 56.287 -0.235 0.000 0.932 16 K CB -0.236 32.123 32.500 -0.236 0.000 0.717 16 K HN 0.308 nan 8.250 nan 0.000 0.441 17 H N 0.293 119.156 119.070 -0.344 0.000 2.319 17 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 17 H C 1.668 176.902 175.328 -0.156 0.000 1.092 17 H CA 1.799 57.711 56.048 -0.227 0.000 1.302 17 H CB 0.325 29.973 29.762 -0.190 0.000 1.373 17 H HN 0.315 nan 8.280 nan 0.000 0.497 18 E N 0.370 120.528 120.200 -0.070 0.000 2.112 18 E HA -0.075 4.274 4.350 -0.000 0.000 0.190 18 E C 2.560 179.120 176.600 -0.067 0.000 0.979 18 E CA 0.148 56.510 56.400 -0.065 0.000 0.814 18 E CB 0.111 29.811 29.700 0.000 0.000 0.762 18 E HN 0.480 nan 8.360 nan 0.000 0.460 19 I N 0.794 121.325 120.570 -0.064 0.000 2.252 19 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 19 I C 2.463 178.535 176.117 -0.075 0.000 1.102 19 I CA 0.722 62.025 61.300 0.005 0.000 1.385 19 I CB -1.086 36.994 38.000 0.133 0.000 1.064 19 I HN -0.077 nan 8.210 nan 0.000 0.414 20 V N 1.464 121.205 119.914 -0.289 0.000 2.295 20 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 20 V C 2.848 178.823 176.094 -0.197 0.000 1.049 20 V CA 1.808 63.914 62.300 -0.322 0.000 1.024 20 V CB -1.170 30.382 31.823 -0.452 0.000 0.648 20 V HN 0.449 nan 8.190 nan 0.000 0.447 21 A N -0.532 122.148 122.820 -0.233 0.000 1.940 21 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 21 A C 2.106 179.650 177.584 -0.066 0.000 1.176 21 A CA 2.441 54.368 52.037 -0.183 0.000 0.631 21 A CB -0.826 18.022 19.000 -0.253 0.000 0.814 21 A HN 0.769 nan 8.150 nan 0.000 0.446 22 H N -0.304 118.705 119.070 -0.102 0.000 2.357 22 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 22 H C 1.734 177.045 175.328 -0.028 0.000 1.082 22 H CA 1.742 57.759 56.048 -0.051 0.000 1.342 22 H CB -0.251 29.490 29.762 -0.034 0.000 1.389 22 H HN 0.360 nan 8.280 nan 0.000 0.511 23 L N -0.603 120.586 121.223 -0.057 0.000 2.012 23 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 23 L C 2.514 179.320 176.870 -0.107 0.000 1.073 23 L CA 1.174 55.969 54.840 -0.075 0.000 0.748 23 L CB -0.465 41.604 42.059 0.016 0.000 0.891 23 L HN 0.206 nan 8.230 nan 0.000 0.431 24 V N -0.287 119.571 119.914 -0.094 0.000 2.343 24 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 24 V C 2.377 178.416 176.094 -0.092 0.000 1.051 24 V CA 1.785 64.037 62.300 -0.079 0.000 1.036 24 V CB -0.509 31.271 31.823 -0.072 0.000 0.654 24 V HN 0.462 nan 8.190 nan 0.000 0.451 25 E N -0.110 120.017 120.200 -0.121 0.000 2.160 25 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 25 E C 2.002 178.517 176.600 -0.142 0.000 0.991 25 E CA 0.793 57.121 56.400 -0.120 0.000 0.810 25 E CB -0.103 29.524 29.700 -0.122 0.000 0.742 25 E HN 0.412 nan 8.360 nan 0.000 0.466 26 R N -0.391 119.985 120.500 -0.207 0.000 2.335 26 R HA 0.069 4.408 4.340 -0.000 0.000 0.223 26 R C 1.004 177.250 176.300 -0.089 0.000 0.940 26 R CA 0.658 56.660 56.100 -0.163 0.000 1.086 26 R CB 0.360 30.529 30.300 -0.219 0.000 1.073 26 R HN 0.304 nan 8.270 nan 0.000 0.504 27 G N 0.688 109.445 108.800 -0.072 0.000 2.143 27 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 27 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 27 G C 0.151 175.034 174.900 -0.028 0.000 0.991 27 G CA 0.243 45.317 45.100 -0.042 0.000 0.689 27 G HN 0.170 nan 8.290 nan 0.000 0.522 28 V N 0.697 120.594 119.914 -0.028 0.000 2.546 28 V HA 0.415 4.534 4.120 -0.000 0.000 0.284 28 V C 0.772 176.868 176.094 0.003 0.000 1.050 28 V CA -0.367 61.933 62.300 -0.001 0.000 0.981 28 V CB 1.825 33.662 31.823 0.024 0.000 0.990 28 V HN 0.423 nan 8.190 nan 0.000 0.474 29 E N 3.877 124.086 120.200 0.016 0.000 2.152 29 E HA 0.344 4.694 4.350 -0.000 0.000 0.285 29 E C -1.195 175.428 176.600 0.039 0.000 1.043 29 E CA -0.445 55.967 56.400 0.020 0.000 0.839 29 E CB 1.347 31.060 29.700 0.021 0.000 1.069 29 E HN 0.505 nan 8.360 nan 0.000 0.399 30 V N 6.555 126.491 119.914 0.036 0.000 2.383 30 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 30 V C 0.115 176.255 176.094 0.077 0.000 1.036 30 V CA -0.699 61.636 62.300 0.058 0.000 0.889 30 V CB 1.112 32.946 31.823 0.019 0.000 0.985 30 V HN 0.636 nan 8.190 nan 0.000 0.459 31 I N 4.006 124.637 120.570 0.101 0.000 2.287 31 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 31 I C 0.197 176.409 176.117 0.158 0.000 1.069 31 I CA -0.391 60.977 61.300 0.112 0.000 1.237 31 I CB 0.816 38.870 38.000 0.089 0.000 1.418 31 I HN 0.562 nan 8.210 nan 0.000 0.481 32 D N 7.010 127.523 120.400 0.189 0.000 2.336 32 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 32 D C 0.805 177.270 176.300 0.276 0.000 1.213 32 D CA -0.033 54.117 54.000 0.250 0.000 0.870 32 D CB 1.035 42.002 40.800 0.279 0.000 1.076 32 D HN 0.200 nan 8.370 nan 0.000 0.483 33 K N 2.413 122.923 120.400 0.184 0.000 2.404 33 K HA 0.278 4.597 4.320 -0.000 0.000 0.194 33 K C 1.084 177.664 176.600 -0.034 0.000 1.023 33 K CA 0.080 56.455 56.287 0.146 0.000 1.094 33 K CB -0.039 32.493 32.500 0.055 0.000 0.841 33 K HN 0.709 nan 8.250 nan 0.000 0.523 34 G N 0.791 109.314 108.800 -0.462 0.000 2.728 34 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.294 34 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.294 34 G C -0.084 174.335 174.900 -0.801 0.000 1.342 34 G CA -0.219 44.013 45.100 -1.447 0.000 0.866 34 G HN 0.154 nan 8.290 nan 0.000 0.534 35 T N -1.050 112.884 114.554 -1.033 0.000 2.729 35 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 35 T C 0.755 175.044 174.700 -0.684 0.000 1.013 35 T CA 0.723 62.263 62.100 -0.932 0.000 0.957 35 T CB 0.348 68.854 68.868 -0.602 0.000 1.130 35 T HN 0.608 nan 8.240 nan 0.000 0.526 36 W N 1.029 122.311 121.300 -0.030 0.000 2.518 36 W HA 0.349 5.009 4.660 -0.000 0.000 0.352 36 W C 0.559 176.886 176.519 -0.320 0.000 0.952 36 W CA -0.399 56.946 57.345 0.001 0.000 1.624 36 W CB -0.540 28.952 29.460 0.052 0.000 1.135 36 W HN 0.798 nan 8.180 nan 0.000 0.540 37 S N -0.919 114.392 115.700 -0.647 0.000 2.661 37 S HA 0.226 4.695 4.470 -0.000 0.000 0.268 37 S C 0.441 174.405 174.600 -1.059 0.000 1.162 37 S CA -0.074 57.561 58.200 -0.942 0.000 0.817 37 S CB 1.215 64.245 63.200 -0.283 0.000 1.141 37 S HN -0.063 nan 8.310 nan 0.000 0.477 38 S N -0.628 114.729 115.700 -0.572 0.000 2.634 38 S HA 0.240 4.710 4.470 -0.000 0.000 0.221 38 S C 0.043 174.607 174.600 -0.060 0.000 0.952 38 S CA -0.470 57.629 58.200 -0.169 0.000 0.930 38 S CB -0.662 62.561 63.200 0.039 0.000 0.780 38 S HN 0.658 nan 8.310 nan 0.000 0.498 39 E N 2.312 122.442 120.200 -0.116 0.000 2.360 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.269 39 E C 0.071 176.563 176.600 -0.180 0.000 1.022 39 E CA -0.336 56.000 56.400 -0.106 0.000 0.887 39 E CB 0.709 30.365 29.700 -0.074 0.000 0.990 39 E HN 0.352 nan 8.360 nan 0.000 0.426 40 R N 1.902 122.198 120.500 -0.339 0.000 2.537 40 R HA -0.010 4.330 4.340 -0.000 0.000 0.281 40 R C -0.250 175.844 176.300 -0.344 0.000 0.988 40 R CA 0.854 56.505 56.100 -0.749 0.000 1.077 40 R CB 0.483 30.476 30.300 -0.512 0.000 0.932 40 R HN 0.466 nan 8.270 nan 0.000 0.409 41 T N 2.118 116.551 114.554 -0.201 0.000 2.816 41 T HA 0.220 4.570 4.350 -0.000 0.000 0.299 41 T C -1.746 173.101 174.700 0.245 0.000 1.230 41 T CA -0.881 61.286 62.100 0.112 0.000 1.007 41 T CB 1.373 70.377 68.868 0.227 0.000 1.289 41 T HN 0.549 nan 8.240 nan 0.000 0.508 42 D N 1.714 122.243 120.400 0.215 0.000 2.232 42 D HA 0.299 4.938 4.640 -0.000 0.000 0.242 42 D C 0.749 177.172 176.300 0.206 0.000 1.093 42 D CA -0.252 53.819 54.000 0.120 0.000 0.845 42 D CB 0.933 41.713 40.800 -0.034 0.000 1.124 42 D HN 0.630 nan 8.370 nan 0.000 0.467 43 Y N 2.441 122.872 120.300 0.219 0.000 2.274 43 Y HA 0.065 4.615 4.550 -0.000 0.000 0.290 43 Y C -1.186 174.815 175.900 0.168 0.000 1.145 43 Y CA 0.506 58.729 58.100 0.205 0.000 1.203 43 Y CB -1.859 36.641 38.460 0.066 0.000 0.984 43 Y HN 0.300 nan 8.280 nan 0.000 0.533 44 P HA -0.200 nan 4.420 nan 0.000 0.216 44 P C 1.123 178.430 177.300 0.013 0.000 1.150 44 P CA 2.393 65.457 63.100 -0.058 0.000 0.837 44 P CB -0.194 31.397 31.700 -0.182 0.000 0.786 45 H N -1.208 117.774 119.070 -0.146 0.000 2.352 45 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 45 H C 1.597 176.700 175.328 -0.375 0.000 1.097 45 H CA 1.825 57.697 56.048 -0.293 0.000 1.311 45 H CB -0.887 28.592 29.762 -0.472 0.000 1.377 45 H HN 0.136 nan 8.280 nan 0.000 0.504 46 Y N -0.293 119.931 120.300 -0.126 0.000 2.314 46 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 46 Y C 2.788 178.553 175.900 -0.224 0.000 1.129 46 Y CA 0.626 58.595 58.100 -0.218 0.000 1.201 46 Y CB -0.558 37.820 38.460 -0.138 0.000 0.999 46 Y HN 0.385 nan 8.280 nan 0.000 0.541 47 A N 0.038 122.854 122.820 -0.007 0.000 1.883 47 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 47 A C 2.389 179.834 177.584 -0.233 0.000 1.186 47 A CA 2.309 54.309 52.037 -0.062 0.000 0.624 47 A CB -1.103 17.949 19.000 0.086 0.000 0.822 47 A HN 0.416 nan 8.150 nan 0.000 0.444 48 S N -0.188 115.368 115.700 -0.240 0.000 2.356 48 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 48 S C 2.106 176.404 174.600 -0.503 0.000 1.032 48 S CA 1.390 59.308 58.200 -0.469 0.000 1.005 48 S CB -0.402 62.739 63.200 -0.098 0.000 0.867 48 S HN 0.601 nan 8.310 nan 0.000 0.449 49 Q N 0.690 120.242 119.800 -0.412 0.000 2.112 49 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 49 Q C 2.473 178.327 176.000 -0.243 0.000 0.987 49 Q CA 1.187 56.801 55.803 -0.314 0.000 0.858 49 Q CB -0.846 27.702 28.738 -0.316 0.000 0.905 49 Q HN 0.452 nan 8.270 nan 0.000 0.420 50 V N 0.874 120.640 119.914 -0.246 0.000 2.379 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 50 V C 2.373 178.327 176.094 -0.233 0.000 1.044 50 V CA 1.557 63.741 62.300 -0.193 0.000 1.036 50 V CB -0.994 30.718 31.823 -0.185 0.000 0.664 50 V HN 0.325 nan 8.190 nan 0.000 0.453 51 A N -0.136 122.453 122.820 -0.385 0.000 1.877 51 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 51 A C 2.205 179.554 177.584 -0.391 0.000 1.186 51 A CA 1.782 53.543 52.037 -0.459 0.000 0.620 51 A CB -0.577 17.862 19.000 -0.935 0.000 0.822 51 A HN 0.488 nan 8.150 nan 0.000 0.443 52 L N -0.814 120.137 121.223 -0.454 0.000 2.083 52 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 52 L C 3.099 179.896 176.870 -0.123 0.000 1.083 52 L CA 1.008 55.709 54.840 -0.233 0.000 0.752 52 L CB -0.555 41.392 42.059 -0.186 0.000 0.899 52 L HN 0.457 nan 8.230 nan 0.000 0.433 53 A N -0.291 122.457 122.820 -0.120 0.000 1.877 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 53 A C 2.323 179.883 177.584 -0.039 0.000 1.186 53 A CA 1.862 53.863 52.037 -0.059 0.000 0.620 53 A CB -0.803 18.171 19.000 -0.044 0.000 0.822 53 A HN 0.181 nan 8.150 nan 0.000 0.443 54 V N -0.158 119.725 119.914 -0.051 0.000 2.270 54 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 54 V C 3.073 179.159 176.094 -0.015 0.000 1.043 54 V CA 1.937 64.225 62.300 -0.019 0.000 1.014 54 V CB -1.330 30.486 31.823 -0.011 0.000 0.645 54 V HN 0.608 nan 8.190 nan 0.000 0.447 55 A N 0.560 123.364 122.820 -0.027 0.000 1.940 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 55 A C 2.200 179.787 177.584 0.005 0.000 1.176 55 A CA 1.897 53.935 52.037 0.000 0.000 0.631 55 A CB -1.020 17.991 19.000 0.019 0.000 0.814 55 A HN 0.587 nan 8.150 nan 0.000 0.446 56 G N -1.942 106.856 108.800 -0.004 0.000 3.026 56 G HA2 0.369 4.328 3.960 -0.000 0.000 0.208 56 G HA3 0.369 4.328 3.960 -0.000 0.000 0.208 56 G C 1.123 176.025 174.900 0.003 0.000 1.169 56 G CA 0.492 45.593 45.100 0.002 0.000 0.788 56 G HN 1.605 nan 8.290 nan 0.000 0.533 57 G N 0.411 109.213 108.800 0.003 0.000 2.179 57 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 57 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 57 G C 0.875 175.779 174.900 0.007 0.000 1.010 57 G CA 0.722 45.826 45.100 0.005 0.000 0.736 57 G HN 0.580 nan 8.290 nan 0.000 0.513 58 E N -1.034 119.169 120.200 0.006 0.000 2.216 58 E HA 0.214 4.564 4.350 -0.000 0.000 0.192 58 E C 1.423 178.033 176.600 0.016 0.000 0.988 58 E CA 1.203 57.609 56.400 0.010 0.000 0.834 58 E CB 0.172 29.877 29.700 0.008 0.000 0.772 58 E HN 1.001 nan 8.360 nan 0.000 0.479 59 V N -2.206 117.718 119.914 0.017 0.000 3.160 59 V HA 0.247 4.366 4.120 -0.000 0.000 0.310 59 V C -0.003 176.107 176.094 0.027 0.000 1.181 59 V CA -0.912 61.405 62.300 0.028 0.000 1.047 59 V CB 2.053 33.901 31.823 0.041 0.000 1.068 59 V HN -0.239 nan 8.190 nan 0.000 0.441 60 D N 1.070 121.489 120.400 0.032 0.000 2.194 60 D HA 0.315 4.954 4.640 -0.000 0.000 0.204 60 D C 0.770 177.096 176.300 0.043 0.000 0.964 60 D CA 2.016 56.027 54.000 0.019 0.000 0.846 60 D CB 0.610 41.410 40.800 0.000 0.000 0.962 60 D HN 1.044 nan 8.370 nan 0.000 0.490 61 G N -1.319 107.542 108.800 0.102 0.000 2.550 61 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 61 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 61 G C -1.175 173.849 174.900 0.206 0.000 1.402 61 G CA -0.287 44.939 45.100 0.210 0.000 0.784 61 G HN 0.178 nan 8.290 nan 0.000 0.482 62 G N -0.908 108.016 108.800 0.205 0.000 2.542 62 G HA2 0.644 4.604 3.960 -0.000 0.000 0.311 62 G HA3 0.644 4.604 3.960 -0.000 0.000 0.311 62 G C -1.143 173.704 174.900 -0.088 0.000 1.298 62 G CA -0.613 44.511 45.100 0.039 0.000 0.973 62 G HN 0.608 nan 8.290 nan 0.000 0.487 63 I N 1.436 121.929 120.570 -0.128 0.000 2.436 63 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 63 I C -0.721 175.098 176.117 -0.496 0.000 1.010 63 I CA -0.589 60.553 61.300 -0.264 0.000 1.098 63 I CB 2.081 40.068 38.000 -0.022 0.000 1.266 63 I HN 0.095 nan 8.210 nan 0.000 0.434 64 L N 7.227 128.103 121.223 -0.579 0.000 2.386 64 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 64 L C -0.872 175.560 176.870 -0.730 0.000 0.993 64 L CA -0.604 53.855 54.840 -0.634 0.000 0.819 64 L CB 2.490 44.300 42.059 -0.416 0.000 1.294 64 L HN 0.436 nan 8.230 nan 0.000 0.414 65 I N 2.384 122.560 120.570 -0.657 0.000 2.478 65 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 65 I C -0.158 175.752 176.117 -0.345 0.000 1.042 65 I CA -0.538 60.436 61.300 -0.543 0.000 1.067 65 I CB 1.779 39.529 38.000 -0.415 0.000 1.233 65 I HN 0.754 nan 8.210 nan 0.000 0.431 66 C N 1.964 121.089 119.300 -0.292 0.000 3.327 66 C HA 0.757 5.216 4.460 -0.000 0.000 0.366 66 C C 1.890 176.771 174.990 -0.183 0.000 2.438 66 C CA 0.253 59.130 59.018 -0.234 0.000 1.438 66 C CB 0.789 28.361 27.740 -0.281 0.000 2.876 66 C HN 0.876 nan 8.230 nan 0.000 0.483 67 G N 0.407 109.102 108.800 -0.175 0.000 2.476 67 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 67 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 67 G C 1.390 176.234 174.900 -0.094 0.000 1.164 67 G CA 2.505 47.534 45.100 -0.119 0.000 0.768 67 G HN 1.351 nan 8.290 nan 0.000 0.560 68 T N -4.343 110.138 114.554 -0.122 0.000 2.971 68 T HA 0.423 4.773 4.350 -0.000 0.000 0.252 68 T C 1.929 176.564 174.700 -0.108 0.000 1.022 68 T CA 0.908 62.953 62.100 -0.092 0.000 0.980 68 T CB 0.546 69.361 68.868 -0.089 0.000 1.044 68 T HN 1.498 nan 8.240 nan 0.000 0.501 69 G N 0.691 109.383 108.800 -0.180 0.000 2.199 69 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 69 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 69 G C 0.913 175.693 174.900 -0.200 0.000 0.982 69 G CA 0.423 45.396 45.100 -0.211 0.000 0.632 69 G HN 0.550 nan 8.290 nan 0.000 0.529 70 V N 1.120 120.924 119.914 -0.184 0.000 2.302 70 V HA 0.163 4.283 4.120 -0.000 0.000 0.243 70 V C 3.070 179.057 176.094 -0.177 0.000 1.036 70 V CA 2.902 65.116 62.300 -0.144 0.000 1.020 70 V CB -1.075 30.686 31.823 -0.103 0.000 0.657 70 V HN 0.640 nan 8.190 nan 0.000 0.453 71 G N -0.428 108.190 108.800 -0.303 0.000 2.418 71 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 71 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 71 G C 1.674 176.418 174.900 -0.259 0.000 1.158 71 G CA 1.043 45.927 45.100 -0.360 0.000 0.771 71 G HN 0.447 nan 8.290 nan 0.000 0.545 72 I N 1.439 121.765 120.570 -0.407 0.000 2.286 72 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 72 I C 3.097 179.191 176.117 -0.039 0.000 1.115 72 I CA 1.755 63.001 61.300 -0.090 0.000 1.392 72 I CB 0.010 37.916 38.000 -0.156 0.000 1.065 72 I HN 0.366 nan 8.210 nan 0.000 0.418 73 S N 0.528 116.168 115.700 -0.099 0.000 2.414 73 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 73 S C 1.962 176.557 174.600 -0.008 0.000 1.022 73 S CA 0.631 58.790 58.200 -0.067 0.000 0.958 73 S CB -0.667 62.474 63.200 -0.098 0.000 0.797 73 S HN 0.460 nan 8.310 nan 0.000 0.493 74 I N 2.479 123.049 120.570 0.000 0.000 2.142 74 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 74 I C 3.157 179.321 176.117 0.078 0.000 1.078 74 I CA 1.175 62.495 61.300 0.033 0.000 1.343 74 I CB -0.857 37.161 38.000 0.030 0.000 1.046 74 I HN 0.429 nan 8.210 nan 0.000 0.405 75 A N 0.995 123.894 122.820 0.132 0.000 1.884 75 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 75 A C 2.551 180.288 177.584 0.255 0.000 1.197 75 A CA 2.540 54.689 52.037 0.187 0.000 0.637 75 A CB -1.140 18.014 19.000 0.257 0.000 0.827 75 A HN 0.475 nan 8.150 nan 0.000 0.450 76 A N -0.218 122.718 122.820 0.193 0.000 1.908 76 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 76 A C 1.876 179.595 177.584 0.225 0.000 1.181 76 A CA 1.926 54.080 52.037 0.194 0.000 0.627 76 A CB -0.928 18.084 19.000 0.021 0.000 0.818 76 A HN 0.730 nan 8.150 nan 0.000 0.445 77 N N -0.586 118.188 118.700 0.123 0.000 2.453 77 N HA -0.085 4.654 4.740 -0.000 0.000 0.183 77 N C 1.214 176.770 175.510 0.077 0.000 1.041 77 N CA 0.684 53.786 53.050 0.086 0.000 0.900 77 N CB 0.036 38.548 38.487 0.042 0.000 0.961 77 N HN 0.216 nan 8.380 nan 0.000 0.443 78 K N 0.200 120.638 120.400 0.063 0.000 2.439 78 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 78 K C -0.305 176.195 176.600 -0.166 0.000 1.041 78 K CA 0.433 56.681 56.287 -0.065 0.000 0.970 78 K CB -0.244 32.171 32.500 -0.142 0.000 0.773 78 K HN 0.149 nan 8.250 nan 0.000 0.479 79 F N 1.107 121.052 119.950 -0.009 0.000 2.396 79 F HA 0.269 4.796 4.527 -0.000 0.000 0.343 79 F C 0.890 176.685 175.800 -0.008 0.000 1.104 79 F CA -1.096 56.897 58.000 -0.011 0.000 1.161 79 F CB 0.594 39.584 39.000 -0.015 0.000 1.146 79 F HN -0.144 nan 8.300 nan 0.000 0.522 80 A N 2.358 125.261 122.820 0.138 0.000 2.520 80 A HA 0.420 4.740 4.320 -0.000 0.000 0.245 80 A C 1.234 178.874 177.584 0.093 0.000 1.072 80 A CA 0.553 52.641 52.037 0.085 0.000 0.761 80 A CB -0.772 18.261 19.000 0.055 0.000 1.004 80 A HN 1.545 nan 8.150 nan 0.000 0.499 81 G N 1.302 110.137 108.800 0.059 0.000 2.176 81 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 81 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 81 G C 0.084 175.008 174.900 0.040 0.000 0.979 81 G CA 0.273 45.397 45.100 0.041 0.000 0.641 81 G HN 0.725 nan 8.290 nan 0.000 0.530 82 I N 0.911 121.519 120.570 0.063 0.000 2.353 82 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 82 I C 0.642 176.785 176.117 0.043 0.000 0.992 82 I CA -0.567 60.766 61.300 0.055 0.000 1.268 82 I CB 1.302 39.350 38.000 0.080 0.000 1.387 82 I HN 0.084 nan 8.210 nan 0.000 0.478 83 R N 4.671 125.191 120.500 0.033 0.000 2.358 83 R HA 0.670 5.009 4.340 -0.000 0.000 0.309 83 R C -0.655 175.673 176.300 0.047 0.000 1.026 83 R CA -0.489 55.628 56.100 0.029 0.000 0.909 83 R CB 1.850 32.153 30.300 0.004 0.000 1.153 83 R HN 0.740 nan 8.270 nan 0.000 0.515 84 A N 2.605 125.441 122.820 0.026 0.000 2.303 84 A HA 0.458 4.778 4.320 -0.000 0.000 0.320 84 A C -0.626 176.948 177.584 -0.017 0.000 1.192 84 A CA -0.660 51.375 52.037 -0.004 0.000 0.821 84 A CB 1.575 20.559 19.000 -0.028 0.000 1.188 84 A HN 0.463 nan 8.150 nan 0.000 0.492 85 V N 4.106 123.996 119.914 -0.040 0.000 2.427 85 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 85 V C -0.531 175.509 176.094 -0.090 0.000 1.034 85 V CA -0.402 61.873 62.300 -0.042 0.000 0.893 85 V CB 1.404 33.225 31.823 -0.003 0.000 0.982 85 V HN 0.957 nan 8.190 nan 0.000 0.452 86 V N 7.903 127.783 119.914 -0.057 0.000 2.513 86 V HA 0.878 4.997 4.120 -0.000 0.000 0.299 86 V C -0.158 175.929 176.094 -0.013 0.000 1.035 86 V CA 0.236 62.505 62.300 -0.051 0.000 0.889 86 V CB 1.148 32.933 31.823 -0.064 0.000 0.988 86 V HN 1.447 nan 8.190 nan 0.000 0.440 87 C N 3.194 122.503 119.300 0.015 0.000 3.295 87 C HA 0.784 5.244 4.460 -0.000 0.000 0.341 87 C C 0.421 175.430 174.990 0.031 0.000 1.418 87 C CA 0.094 59.125 59.018 0.022 0.000 1.240 87 C CB 1.112 28.863 27.740 0.019 0.000 1.562 87 C HN 1.109 nan 8.230 nan 0.000 0.457 88 S N -0.937 114.771 115.700 0.013 0.000 2.937 88 S HA 0.548 5.018 4.470 -0.000 0.000 0.252 88 S C -0.483 174.105 174.600 -0.021 0.000 1.022 88 S CA 0.032 58.227 58.200 -0.008 0.000 1.079 88 S CB -0.460 62.739 63.200 -0.001 0.000 1.035 88 S HN 1.192 nan 8.310 nan 0.000 0.594 89 E N -0.245 119.952 120.200 -0.004 0.000 2.412 89 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 89 E C -2.990 173.628 176.600 0.029 0.000 0.984 89 E CA -1.853 54.552 56.400 0.008 0.000 0.788 89 E CB 0.034 29.756 29.700 0.038 0.000 1.277 89 E HN -0.067 nan 8.360 nan 0.000 0.455 90 P HA -0.038 nan 4.420 nan 0.000 0.225 90 P C 0.742 178.096 177.300 0.090 0.000 1.156 90 P CA 0.579 63.712 63.100 0.055 0.000 0.787 90 P CB -0.018 31.712 31.700 0.049 0.000 0.802 91 Y N 1.164 121.476 120.300 0.020 0.000 2.114 91 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 91 Y C 2.393 178.316 175.900 0.039 0.000 1.143 91 Y CA 1.934 60.050 58.100 0.026 0.000 1.135 91 Y CB -0.885 37.584 38.460 0.016 0.000 0.980 91 Y HN -0.142 nan 8.280 nan 0.000 0.499 92 S N 0.357 116.066 115.700 0.015 0.000 2.370 92 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 92 S C 2.258 176.827 174.600 -0.052 0.000 1.033 92 S CA 1.203 59.377 58.200 -0.043 0.000 1.011 92 S CB -0.933 62.297 63.200 0.050 0.000 0.852 92 S HN 0.660 nan 8.310 nan 0.000 0.457 93 A N 1.187 124.017 122.820 0.016 0.000 1.865 93 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 93 A C 2.128 179.803 177.584 0.150 0.000 1.191 93 A CA 1.925 54.041 52.037 0.131 0.000 0.623 93 A CB -0.893 18.198 19.000 0.152 0.000 0.826 93 A HN 0.569 nan 8.150 nan 0.000 0.444 94 Q N -1.138 118.671 119.800 0.016 0.000 2.030 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 94 Q C 2.007 177.925 176.000 -0.137 0.000 0.986 94 Q CA 1.848 57.621 55.803 -0.050 0.000 0.843 94 Q CB -0.240 28.452 28.738 -0.077 0.000 0.904 94 Q HN 0.501 nan 8.270 nan 0.000 0.420 95 L N 0.611 121.651 121.223 -0.305 0.000 2.141 95 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 95 L C 2.471 179.250 176.870 -0.153 0.000 1.094 95 L CA 2.021 56.678 54.840 -0.305 0.000 0.763 95 L CB -0.569 41.171 42.059 -0.533 0.000 0.908 95 L HN 0.381 nan 8.230 nan 0.000 0.437 96 S N -1.223 114.428 115.700 -0.082 0.000 2.399 96 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 96 S C 2.168 176.777 174.600 0.016 0.000 1.022 96 S CA 0.631 58.830 58.200 -0.002 0.000 0.983 96 S CB -0.416 62.825 63.200 0.068 0.000 0.803 96 S HN 0.386 nan 8.310 nan 0.000 0.480 97 R N 1.322 121.827 120.500 0.009 0.000 2.057 97 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 97 R C 2.720 179.034 176.300 0.022 0.000 1.136 97 R CA 1.694 57.763 56.100 -0.051 0.000 0.952 97 R CB -1.082 29.120 30.300 -0.163 0.000 0.848 97 R HN 0.646 nan 8.270 nan 0.000 0.430 98 Q N 0.253 120.044 119.800 -0.015 0.000 2.096 98 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 98 Q C 1.432 177.407 176.000 -0.041 0.000 0.982 98 Q CA 1.644 57.437 55.803 -0.016 0.000 0.850 98 Q CB -0.052 28.635 28.738 -0.086 0.000 0.901 98 Q HN 0.296 nan 8.270 nan 0.000 0.422 99 N N -0.592 118.013 118.700 -0.158 0.000 2.454 99 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 99 N C 0.294 175.791 175.510 -0.022 0.000 1.049 99 N CA 0.663 53.473 53.050 -0.400 0.000 0.887 99 N CB 0.340 38.552 38.487 -0.458 0.000 1.095 99 N HN 0.219 nan 8.380 nan 0.000 0.446 100 N N 0.200 118.890 118.700 -0.016 0.000 2.184 100 N HA 0.033 4.773 4.740 -0.000 0.000 0.206 100 N C -0.797 174.596 175.510 -0.195 0.000 1.151 100 N CA -0.065 52.958 53.050 -0.045 0.000 0.878 100 N CB 0.697 39.172 38.487 -0.020 0.000 1.014 100 N HN -0.121 nan 8.380 nan 0.000 0.512 101 D N 1.648 121.841 120.400 -0.346 0.000 2.686 101 D HA -0.157 4.483 4.640 -0.000 0.000 0.235 101 D C -0.631 175.538 176.300 -0.219 0.000 1.160 101 D CA 0.841 54.515 54.000 -0.544 0.000 0.645 101 D CB -1.279 38.818 40.800 -1.171 0.000 1.039 101 D HN 0.439 nan 8.370 nan 0.000 0.423 102 T N -1.479 113.047 114.554 -0.047 0.000 2.940 102 T HA 0.267 4.617 4.350 -0.000 0.000 0.309 102 T C 1.311 176.128 174.700 0.196 0.000 1.056 102 T CA 0.039 62.206 62.100 0.113 0.000 1.137 102 T CB 1.030 70.058 68.868 0.267 0.000 0.976 102 T HN 0.283 nan 8.240 nan 0.000 0.547 103 N N 0.661 119.490 118.700 0.216 0.000 2.171 103 N HA 0.195 4.935 4.740 -0.000 0.000 0.212 103 N C -0.561 175.192 175.510 0.405 0.000 1.184 103 N CA -0.374 52.834 53.050 0.262 0.000 0.888 103 N CB 0.435 38.977 38.487 0.091 0.000 1.038 103 N HN 0.468 nan 8.380 nan 0.000 0.517 104 V N 1.320 121.407 119.914 0.289 0.000 2.638 104 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 104 V C -1.254 174.666 176.094 -0.290 0.000 1.052 104 V CA -1.000 61.306 62.300 0.009 0.000 0.885 104 V CB 2.181 33.974 31.823 -0.050 0.000 0.999 104 V HN 0.170 nan 8.190 nan 0.000 0.424 105 L N 4.502 125.261 121.223 -0.775 0.000 2.341 105 L HA 0.979 5.319 4.340 -0.000 0.000 0.278 105 L C -0.091 176.471 176.870 -0.513 0.000 1.005 105 L CA -0.077 54.239 54.840 -0.872 0.000 0.818 105 L CB 1.408 42.514 42.059 -1.588 0.000 1.259 105 L HN 0.806 nan 8.230 nan 0.000 0.418 106 A N 4.425 127.037 122.820 -0.346 0.000 2.401 106 A HA 0.931 5.251 4.320 -0.000 0.000 0.310 106 A C -1.279 176.203 177.584 -0.170 0.000 1.075 106 A CA -0.420 51.393 52.037 -0.374 0.000 0.746 106 A CB 1.008 19.833 19.000 -0.291 0.000 1.277 106 A HN 0.807 nan 8.150 nan 0.000 0.425 107 F N -0.944 118.902 119.950 -0.173 0.000 2.745 107 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 107 F C 0.104 175.832 175.800 -0.120 0.000 1.155 107 F CA -0.867 57.055 58.000 -0.131 0.000 0.937 107 F CB 1.179 40.113 39.000 -0.111 0.000 1.361 107 F HN 0.790 nan 8.300 nan 0.000 0.472 108 G N -0.102 108.790 108.800 0.153 0.000 2.487 108 G HA2 0.436 4.396 3.960 -0.000 0.000 0.314 108 G HA3 0.436 4.396 3.960 -0.000 0.000 0.314 108 G C 0.295 175.244 174.900 0.081 0.000 1.267 108 G CA -0.208 44.913 45.100 0.034 0.000 0.937 108 G HN 1.085 nan 8.290 nan 0.000 0.481 109 S N 2.402 118.124 115.700 0.037 0.000 2.469 109 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 109 S C 1.694 176.302 174.600 0.014 0.000 0.998 109 S CA 0.441 58.665 58.200 0.040 0.000 0.957 109 S CB 0.038 63.245 63.200 0.010 0.000 0.764 109 S HN 0.404 nan 8.310 nan 0.000 0.514 110 R N 0.293 120.791 120.500 -0.004 0.000 2.334 110 R HA 0.420 4.760 4.340 -0.000 0.000 0.216 110 R C 1.285 177.583 176.300 -0.004 0.000 0.905 110 R CA 0.207 56.303 56.100 -0.007 0.000 1.064 110 R CB -0.341 29.948 30.300 -0.019 0.000 1.046 110 R HN 0.469 nan 8.270 nan 0.000 0.508 111 V N -0.133 119.783 119.914 0.004 0.000 2.854 111 V HA 0.123 4.242 4.120 -0.000 0.000 0.236 111 V C 0.849 176.943 176.094 -0.000 0.000 1.157 111 V CA 0.431 62.733 62.300 0.002 0.000 1.187 111 V CB 0.575 32.401 31.823 0.005 0.000 0.949 111 V HN -0.001 nan 8.190 nan 0.000 0.488 112 V N -0.683 119.236 119.914 0.008 0.000 2.630 112 V HA 0.944 5.063 4.120 -0.000 0.000 0.305 112 V C 0.341 176.420 176.094 -0.025 0.000 1.046 112 V CA -0.298 61.987 62.300 -0.024 0.000 0.934 112 V CB 0.904 32.686 31.823 -0.069 0.000 1.003 112 V HN 0.242 nan 8.190 nan 0.000 0.451 113 G N 1.287 110.060 108.800 -0.046 0.000 2.562 113 G HA2 0.409 4.368 3.960 -0.000 0.000 0.275 113 G HA3 0.409 4.368 3.960 -0.000 0.000 0.275 113 G C 0.348 175.204 174.900 -0.073 0.000 1.196 113 G CA -0.200 44.873 45.100 -0.045 0.000 0.908 113 G HN 1.069 nan 8.290 nan 0.000 0.524 114 L N -0.353 120.832 121.223 -0.064 0.000 2.012 114 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 114 L C 2.470 179.257 176.870 -0.138 0.000 1.073 114 L CA 2.085 56.875 54.840 -0.084 0.000 0.748 114 L CB -0.371 41.652 42.059 -0.060 0.000 0.891 114 L HN 0.542 nan 8.230 nan 0.000 0.431 115 E N -0.598 119.531 120.200 -0.119 0.000 2.152 115 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 115 E C 2.171 178.679 176.600 -0.154 0.000 0.983 115 E CA 0.986 57.304 56.400 -0.137 0.000 0.818 115 E CB -0.513 29.131 29.700 -0.092 0.000 0.758 115 E HN 0.417 nan 8.360 nan 0.000 0.467 116 L N 1.309 122.449 121.223 -0.138 0.000 2.046 116 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 116 L C 2.187 178.913 176.870 -0.240 0.000 1.077 116 L CA 1.975 56.725 54.840 -0.149 0.000 0.747 116 L CB -0.928 41.062 42.059 -0.115 0.000 0.896 116 L HN 0.031 nan 8.230 nan 0.000 0.432 117 A N -0.450 122.178 122.820 -0.321 0.000 1.908 117 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 117 A C 2.284 179.566 177.584 -0.504 0.000 1.181 117 A CA 1.997 53.673 52.037 -0.601 0.000 0.627 117 A CB -0.520 18.117 19.000 -0.604 0.000 0.818 117 A HN 0.534 nan 8.150 nan 0.000 0.445 118 K N -1.036 119.143 120.400 -0.369 0.000 2.057 118 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 118 K C 2.156 178.612 176.600 -0.241 0.000 1.049 118 K CA 1.588 57.619 56.287 -0.426 0.000 0.931 118 K CB -0.343 31.759 32.500 -0.664 0.000 0.714 118 K HN 0.645 nan 8.250 nan 0.000 0.440 119 M N 1.130 120.619 119.600 -0.184 0.000 2.159 119 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 119 M C 1.964 178.230 176.300 -0.057 0.000 1.063 119 M CA 1.548 56.797 55.300 -0.085 0.000 1.110 119 M CB -0.053 32.503 32.600 -0.074 0.000 1.374 119 M HN 0.067 nan 8.290 nan 0.000 0.411 120 I N -0.571 119.920 120.570 -0.132 0.000 2.179 120 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 120 I C 2.248 178.369 176.117 0.006 0.000 1.088 120 I CA 1.023 62.262 61.300 -0.101 0.000 1.357 120 I CB -0.476 37.370 38.000 -0.255 0.000 1.051 120 I HN 0.130 nan 8.210 nan 0.000 0.409 121 V N 0.903 120.801 119.914 -0.027 0.000 2.287 121 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 121 V C 2.093 178.333 176.094 0.243 0.000 1.053 121 V CA 2.115 64.516 62.300 0.169 0.000 1.027 121 V CB -0.693 31.243 31.823 0.189 0.000 0.646 121 V HN 0.412 nan 8.190 nan 0.000 0.447 122 D N 0.270 120.775 120.400 0.176 0.000 2.117 122 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 122 D C 2.199 178.576 176.300 0.129 0.000 0.987 122 D CA 1.687 55.786 54.000 0.164 0.000 0.829 122 D CB -0.342 40.542 40.800 0.139 0.000 0.961 122 D HN 0.460 nan 8.370 nan 0.000 0.460 123 A N -0.132 122.761 122.820 0.122 0.000 1.930 123 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 123 A C 2.136 179.804 177.584 0.140 0.000 1.175 123 A CA 1.134 53.233 52.037 0.103 0.000 0.627 123 A CB -1.069 17.982 19.000 0.084 0.000 0.815 123 A HN 0.362 nan 8.150 nan 0.000 0.443 124 W N 0.632 121.936 121.300 0.007 0.000 2.379 124 W HA -0.090 4.570 4.660 -0.000 0.000 0.307 124 W C 1.761 178.291 176.519 0.018 0.000 1.200 124 W CA 1.755 59.106 57.345 0.011 0.000 1.297 124 W CB -0.321 29.159 29.460 0.033 0.000 1.140 124 W HN 0.235 nan 8.180 nan 0.000 0.507 125 L N -0.026 121.270 121.223 0.122 0.000 2.141 125 L HA -0.047 4.292 4.340 -0.000 0.000 0.209 125 L C 2.474 179.287 176.870 -0.095 0.000 1.094 125 L CA 1.412 56.223 54.840 -0.048 0.000 0.763 125 L CB -1.319 40.795 42.059 0.093 0.000 0.908 125 L HN 0.200 nan 8.230 nan 0.000 0.437 126 G N -0.601 108.179 108.800 -0.034 0.000 2.813 126 G HA2 0.250 4.210 3.960 -0.000 0.000 0.209 126 G HA3 0.250 4.210 3.960 -0.000 0.000 0.209 126 G C 0.558 175.423 174.900 -0.058 0.000 1.150 126 G CA 0.384 45.462 45.100 -0.036 0.000 0.785 126 G HN 0.330 nan 8.290 nan 0.000 0.535 127 A N 0.029 122.792 122.820 -0.095 0.000 2.310 127 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 127 A C -0.025 177.494 177.584 -0.107 0.000 1.147 127 A CA -0.450 51.533 52.037 -0.089 0.000 0.818 127 A CB 0.769 19.715 19.000 -0.089 0.000 1.096 127 A HN 0.262 nan 8.150 nan 0.000 0.495 128 Q N 0.546 120.309 119.800 -0.061 0.000 2.274 128 Q HA 0.248 4.588 4.340 -0.000 0.000 0.260 128 Q C -1.441 174.570 176.000 0.018 0.000 0.974 128 Q CA -0.618 55.165 55.803 -0.034 0.000 0.876 128 Q CB 2.162 30.882 28.738 -0.030 0.000 1.297 128 Q HN 0.725 nan 8.270 nan 0.000 0.446 129 Y N 1.646 121.891 120.300 -0.091 0.000 2.442 129 Y HA -0.032 4.518 4.550 -0.000 0.000 0.330 129 Y C 0.627 176.514 175.900 -0.023 0.000 1.129 129 Y CA 0.632 58.693 58.100 -0.066 0.000 1.365 129 Y CB 0.623 39.048 38.460 -0.058 0.000 1.233 129 Y HN 0.696 nan 8.280 nan 0.000 0.529 130 E N 4.007 123.941 120.200 -0.443 0.000 2.447 130 E HA 0.192 4.541 4.350 -0.000 0.000 0.195 130 E C 1.361 177.670 176.600 -0.485 0.000 1.028 130 E CA 0.393 56.597 56.400 -0.326 0.000 0.876 130 E CB 0.053 29.707 29.700 -0.077 0.000 0.885 130 E HN 1.097 nan 8.360 nan 0.000 0.500 131 G N 0.939 109.060 108.800 -1.131 0.000 2.566 131 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 131 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 131 G C 0.757 175.522 174.900 -0.224 0.000 1.225 131 G CA -0.192 44.507 45.100 -0.669 0.000 0.966 131 G HN 0.811 nan 8.290 nan 0.000 0.560 132 G N -0.570 108.141 108.800 -0.149 0.000 2.531 132 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.274 132 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.274 132 G C 1.282 176.092 174.900 -0.150 0.000 1.159 132 G CA 2.639 47.655 45.100 -0.141 0.000 0.969 132 G HN 2.271 nan 8.290 nan 0.000 0.554 133 R N 0.104 120.446 120.500 -0.264 0.000 2.193 133 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 133 R C 2.004 178.194 176.300 -0.182 0.000 1.110 133 R CA 2.263 58.219 56.100 -0.239 0.000 0.988 133 R CB -0.580 29.551 30.300 -0.281 0.000 0.871 133 R HN 0.737 nan 8.270 nan 0.000 0.458 134 H N 0.294 119.381 119.070 0.029 0.000 2.428 134 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 134 H C 1.808 177.227 175.328 0.151 0.000 1.062 134 H CA 1.415 57.521 56.048 0.097 0.000 1.350 134 H CB -0.086 29.762 29.762 0.143 0.000 1.403 134 H HN 0.281 nan 8.280 nan 0.000 0.533 135 Q N 1.524 121.464 119.800 0.233 0.000 2.135 135 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 135 Q C 2.449 178.527 176.000 0.130 0.000 0.981 135 Q CA 1.701 57.638 55.803 0.223 0.000 0.856 135 Q CB -0.170 28.664 28.738 0.160 0.000 0.902 135 Q HN 0.567 nan 8.270 nan 0.000 0.425 136 Q N -0.300 119.550 119.800 0.084 0.000 2.061 136 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 136 Q C 1.961 178.000 176.000 0.065 0.000 0.984 136 Q CA 1.750 57.587 55.803 0.057 0.000 0.846 136 Q CB -0.050 28.707 28.738 0.032 0.000 0.902 136 Q HN 0.368 nan 8.270 nan 0.000 0.421 137 R N -0.414 120.138 120.500 0.087 0.000 2.066 137 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 137 R C 2.458 178.804 176.300 0.075 0.000 1.131 137 R CA 1.473 57.623 56.100 0.084 0.000 0.955 137 R CB -0.327 30.040 30.300 0.112 0.000 0.851 137 R HN 0.127 nan 8.270 nan 0.000 0.432 138 V N 1.484 121.455 119.914 0.094 0.000 2.287 138 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 138 V C 1.989 178.107 176.094 0.040 0.000 1.053 138 V CA 1.962 64.295 62.300 0.055 0.000 1.027 138 V CB -0.491 31.358 31.823 0.042 0.000 0.646 138 V HN 0.367 nan 8.190 nan 0.000 0.447 139 E N 0.142 120.373 120.200 0.052 0.000 2.160 139 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 139 E C 2.287 178.905 176.600 0.030 0.000 0.991 139 E CA 1.295 57.718 56.400 0.038 0.000 0.810 139 E CB -0.323 29.402 29.700 0.041 0.000 0.742 139 E HN 0.632 nan 8.360 nan 0.000 0.466 140 A N 0.980 123.820 122.820 0.033 0.000 1.930 140 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 140 A C 2.122 179.720 177.584 0.022 0.000 1.175 140 A CA 0.892 52.945 52.037 0.027 0.000 0.627 140 A CB -0.456 18.562 19.000 0.030 0.000 0.815 140 A HN 0.136 nan 8.150 nan 0.000 0.443 141 I N -0.448 120.136 120.570 0.023 0.000 2.179 141 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 141 I C 2.532 178.657 176.117 0.014 0.000 1.088 141 I CA 1.779 63.090 61.300 0.018 0.000 1.357 141 I CB -0.724 37.285 38.000 0.016 0.000 1.051 141 I HN 0.233 nan 8.210 nan 0.000 0.409 142 T N 0.855 115.418 114.554 0.014 0.000 2.788 142 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 142 T C 2.051 176.759 174.700 0.012 0.000 1.044 142 T CA 1.358 63.465 62.100 0.013 0.000 1.139 142 T CB -0.316 68.560 68.868 0.013 0.000 0.867 142 T HN 0.488 nan 8.240 nan 0.000 0.454 143 A N 1.260 124.088 122.820 0.014 0.000 1.940 143 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 143 A C 2.242 179.831 177.584 0.008 0.000 1.176 143 A CA 1.237 53.281 52.037 0.012 0.000 0.631 143 A CB -0.785 18.223 19.000 0.013 0.000 0.814 143 A HN 0.559 nan 8.150 nan 0.000 0.446 144 I N -0.411 120.164 120.570 0.008 0.000 2.286 144 I HA -0.271 3.898 4.170 -0.000 0.000 0.248 144 I C 2.371 178.489 176.117 0.001 0.000 1.115 144 I CA 1.598 62.901 61.300 0.005 0.000 1.392 144 I CB -0.523 37.480 38.000 0.006 0.000 1.065 144 I HN 0.408 nan 8.210 nan 0.000 0.418 145 E N 0.247 120.449 120.200 0.003 0.000 2.160 145 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 145 E C 0.123 176.723 176.600 -0.001 0.000 0.991 145 E CA 0.628 57.027 56.400 -0.000 0.000 0.810 145 E CB 0.129 29.832 29.700 0.006 0.000 0.742 145 E HN 0.380 nan 8.360 nan 0.000 0.466 146 Q N 0.000 119.802 119.800 0.003 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 146 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481