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 3a3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQIDS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.654 176.600 0.090 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 2 V N 4.809 124.756 119.914 0.055 0.000 2.348 2 V HA 0.368 4.481 4.120 -0.012 0.000 0.270 2 V C -0.107 176.042 176.094 0.091 0.000 1.037 2 V CA -0.480 61.904 62.300 0.140 0.000 0.872 2 V CB 0.087 31.982 31.823 0.121 0.000 1.002 2 V HN 0.552 nan 8.190 nan 0.000 0.464 3 F N 2.678 122.660 119.950 0.054 0.000 2.450 3 F HA 0.483 5.012 4.527 0.003 0.000 0.339 3 F C 1.418 177.144 175.800 -0.124 0.000 1.146 3 F CA 0.688 58.648 58.000 -0.067 0.000 1.267 3 F CB 0.737 39.640 39.000 -0.162 0.000 1.178 3 F HN 0.566 nan 8.300 nan 0.000 0.585 4 G N 1.808 110.608 108.800 -0.001 0.000 2.572 4 G HA2 0.174 4.127 3.960 -0.012 0.000 0.261 4 G HA3 0.174 4.127 3.960 -0.012 0.000 0.261 4 G C 0.701 175.464 174.900 -0.228 0.000 1.197 4 G CA -0.584 44.483 45.100 -0.054 0.000 0.870 4 G HN 0.792 nan 8.290 nan 0.000 0.548 5 R N -0.248 120.117 120.500 -0.225 0.000 2.066 5 R HA -0.086 4.247 4.340 -0.012 0.000 0.232 5 R C 2.260 178.462 176.300 -0.163 0.000 1.131 5 R CA 1.855 57.763 56.100 -0.320 0.000 0.955 5 R CB -0.527 29.796 30.300 0.038 0.000 0.851 5 R HN 0.526 nan 8.270 nan 0.000 0.432 6 c N 0.581 119.148 118.600 -0.055 0.000 2.446 6 c HA 0.020 4.583 4.570 -0.012 0.000 0.279 6 c C 2.440 176.521 174.090 -0.014 0.000 1.366 6 c CA 0.450 56.768 56.329 -0.019 0.000 1.763 6 c CB -0.584 41.928 42.510 0.003 0.000 1.929 6 c HN 0.645 nan 8.230 nan 0.000 0.509 7 E N 0.850 121.051 120.200 0.003 0.000 2.051 7 E HA -0.243 4.099 4.350 -0.012 0.000 0.192 7 E C 2.047 178.731 176.600 0.140 0.000 0.991 7 E CA 1.172 57.624 56.400 0.087 0.000 0.799 7 E CB -0.183 29.582 29.700 0.108 0.000 0.748 7 E HN 0.488 nan 8.360 nan 0.000 0.449 8 L N 0.800 122.050 121.223 0.045 0.000 2.093 8 L HA -0.038 4.295 4.340 -0.012 0.000 0.208 8 L C 2.243 179.001 176.870 -0.187 0.000 1.085 8 L CA 2.050 56.742 54.840 -0.248 0.000 0.755 8 L CB -0.706 41.057 42.059 -0.493 0.000 0.904 8 L HN 0.197 nan 8.230 nan 0.000 0.435 9 A N -0.267 122.485 122.820 -0.112 0.000 1.883 9 A HA -0.176 4.137 4.320 -0.012 0.000 0.217 9 A C 2.479 180.038 177.584 -0.042 0.000 1.186 9 A CA 2.112 54.118 52.037 -0.051 0.000 0.624 9 A CB -1.284 17.715 19.000 -0.003 0.000 0.822 9 A HN 0.577 nan 8.150 nan 0.000 0.444 10 A N -0.299 122.505 122.820 -0.027 0.000 1.883 10 A HA 0.135 4.448 4.320 -0.012 0.000 0.217 10 A C 2.488 180.047 177.584 -0.042 0.000 1.186 10 A CA 2.273 54.297 52.037 -0.022 0.000 0.624 10 A CB -1.023 17.976 19.000 -0.003 0.000 0.822 10 A HN 1.156 nan 8.150 nan 0.000 0.444 11 A N -1.295 121.507 122.820 -0.030 0.000 2.066 11 A HA 0.063 4.376 4.320 -0.012 0.000 0.218 11 A C 2.181 179.739 177.584 -0.044 0.000 1.157 11 A CA 1.508 53.527 52.037 -0.029 0.000 0.670 11 A CB -0.429 18.601 19.000 0.050 0.000 0.804 11 A HN 0.537 nan 8.150 nan 0.000 0.453 12 M N -1.073 118.466 119.600 -0.101 0.000 2.160 12 M HA -0.058 4.415 4.480 -0.012 0.000 0.264 12 M C 2.241 178.467 176.300 -0.124 0.000 1.073 12 M CA 1.615 56.832 55.300 -0.138 0.000 1.142 12 M CB -0.173 32.314 32.600 -0.188 0.000 1.358 12 M HN 0.415 nan 8.290 nan 0.000 0.422 13 K N 0.399 120.745 120.400 -0.089 0.000 2.032 13 K HA -0.221 4.091 4.320 -0.012 0.000 0.209 13 K C 2.128 178.672 176.600 -0.093 0.000 1.048 13 K CA 1.533 57.779 56.287 -0.068 0.000 0.927 13 K CB -0.140 32.339 32.500 -0.036 0.000 0.712 13 K HN 0.165 nan 8.250 nan 0.000 0.441 14 R N -0.344 120.076 120.500 -0.133 0.000 2.103 14 R HA -0.164 4.169 4.340 -0.012 0.000 0.242 14 R C 1.557 177.691 176.300 -0.276 0.000 1.142 14 R CA 1.656 57.621 56.100 -0.226 0.000 0.960 14 R CB -0.168 29.934 30.300 -0.329 0.000 0.858 14 R HN 0.419 nan 8.270 nan 0.000 0.439 15 H N -1.715 117.279 119.070 -0.126 0.000 2.526 15 H HA 0.150 4.698 4.556 -0.014 0.000 0.274 15 H C 0.866 176.076 175.328 -0.198 0.000 0.999 15 H CA 0.882 56.834 56.048 -0.159 0.000 1.157 15 H CB 0.931 30.577 29.762 -0.194 0.000 1.407 15 H HN 0.566 nan 8.280 nan 0.000 0.568 16 G N 0.842 109.594 108.800 -0.079 0.000 2.131 16 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.223 16 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.223 16 G C 1.011 175.838 174.900 -0.123 0.000 0.990 16 G CA 0.238 45.293 45.100 -0.074 0.000 0.671 16 G HN 0.414 nan 8.290 nan 0.000 0.521 17 L N 0.041 121.116 121.223 -0.246 0.000 2.375 17 L HA 0.179 4.512 4.340 -0.012 0.000 0.215 17 L C 1.288 178.071 176.870 -0.144 0.000 1.108 17 L CA 0.438 55.004 54.840 -0.457 0.000 0.830 17 L CB 0.035 41.522 42.059 -0.954 0.000 0.959 17 L HN 0.313 nan 8.230 nan 0.000 0.457 18 D N 1.122 121.518 120.400 -0.007 0.000 2.382 18 D HA -0.063 4.570 4.640 -0.012 0.000 0.259 18 D C 0.550 176.952 176.300 0.170 0.000 1.224 18 D CA 0.405 54.481 54.000 0.127 0.000 0.894 18 D CB 0.220 41.067 40.800 0.079 0.000 1.127 18 D HN 0.065 nan 8.370 nan 0.000 0.487 19 N N 2.162 121.014 118.700 0.254 0.000 2.828 19 N HA -0.303 4.430 4.740 -0.012 0.000 0.248 19 N C -0.672 174.980 175.510 0.238 0.000 1.044 19 N CA 0.415 53.594 53.050 0.215 0.000 0.851 19 N CB -2.043 36.513 38.487 0.114 0.000 1.136 19 N HN 0.565 nan 8.380 nan 0.000 0.572 20 Y N 2.579 123.005 120.300 0.209 0.000 2.526 20 Y HA 0.062 4.606 4.550 -0.011 0.000 0.330 20 Y C 1.304 177.386 175.900 0.305 0.000 1.156 20 Y CA 0.297 58.495 58.100 0.164 0.000 1.419 20 Y CB 0.502 38.967 38.460 0.008 0.000 1.250 20 Y HN 0.025 nan 8.280 nan 0.000 0.540 21 R N 4.231 124.496 120.500 -0.391 0.000 3.484 21 R HA -0.237 4.096 4.340 -0.012 0.000 0.260 21 R C 1.049 177.423 176.300 0.125 0.000 1.053 21 R CA 1.076 57.105 56.100 -0.119 0.000 0.703 21 R CB -2.003 28.289 30.300 -0.012 0.000 1.089 21 R HN 1.382 nan 8.270 nan 0.000 0.459 22 G N -1.940 106.899 108.800 0.065 0.000 2.195 22 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.246 22 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.246 22 G C -0.105 174.748 174.900 -0.078 0.000 0.984 22 G CA 0.337 45.414 45.100 -0.037 0.000 0.633 22 G HN 0.391 nan 8.290 nan 0.000 0.525 23 Y N 2.600 122.964 120.300 0.106 0.000 2.350 23 Y HA 0.513 5.056 4.550 -0.012 0.000 0.340 23 Y C 1.277 177.283 175.900 0.177 0.000 1.006 23 Y CA -0.059 58.082 58.100 0.068 0.000 1.166 23 Y CB 1.245 39.636 38.460 -0.115 0.000 1.168 23 Y HN 0.364 nan 8.280 nan 0.000 0.502 24 S N 2.835 118.664 115.700 0.215 0.000 2.584 24 S HA 0.010 4.473 4.470 -0.012 0.000 0.270 24 S C 1.081 175.862 174.600 0.301 0.000 1.346 24 S CA -0.788 57.543 58.200 0.219 0.000 1.018 24 S CB 0.841 64.128 63.200 0.144 0.000 0.899 24 S HN 0.780 nan 8.310 nan 0.000 0.542 25 L N 3.074 124.466 121.223 0.282 0.000 2.043 25 L HA 0.059 4.391 4.340 -0.012 0.000 0.212 25 L C 2.483 179.507 176.870 0.256 0.000 1.075 25 L CA 2.536 57.555 54.840 0.298 0.000 0.752 25 L CB -1.562 40.597 42.059 0.166 0.000 0.891 25 L HN 1.021 nan 8.230 nan 0.000 0.432 26 G N -0.628 108.299 108.800 0.211 0.000 2.503 26 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.221 26 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.221 26 G C 1.502 176.500 174.900 0.163 0.000 1.131 26 G CA 1.086 46.321 45.100 0.226 0.000 0.756 26 G HN 0.515 nan 8.290 nan 0.000 0.572 27 N N 0.253 119.022 118.700 0.113 0.000 2.084 27 N HA -0.114 4.619 4.740 -0.012 0.000 0.190 27 N C 2.024 177.399 175.510 -0.224 0.000 1.030 27 N CA 1.384 54.435 53.050 0.001 0.000 0.849 27 N CB -0.368 38.062 38.487 -0.096 0.000 1.012 27 N HN 0.622 nan 8.380 nan 0.000 0.423 28 W N 1.274 122.500 121.300 -0.123 0.000 2.381 28 W HA -0.045 4.608 4.660 -0.012 0.000 0.301 28 W C 2.370 178.746 176.519 -0.238 0.000 1.205 28 W CA 0.109 57.294 57.345 -0.267 0.000 1.285 28 W CB -0.754 28.560 29.460 -0.242 0.000 1.133 28 W HN -0.185 nan 8.180 nan 0.000 0.521 29 V N -0.401 119.546 119.914 0.055 0.000 2.358 29 V HA -0.336 3.777 4.120 -0.012 0.000 0.246 29 V C 2.176 178.094 176.094 -0.294 0.000 1.047 29 V CA 1.744 64.032 62.300 -0.020 0.000 1.035 29 V CB -1.224 30.645 31.823 0.078 0.000 0.658 29 V HN 0.429 nan 8.190 nan 0.000 0.452 30 c N 0.372 118.650 118.600 -0.537 0.000 2.429 30 c HA -0.083 4.480 4.570 -0.012 0.000 0.277 30 c C 3.100 176.876 174.090 -0.522 0.000 1.262 30 c CA 0.775 56.505 56.329 -0.998 0.000 1.733 30 c CB -1.228 40.892 42.510 -0.650 0.000 2.010 30 c HN 0.588 nan 8.230 nan 0.000 0.483 31 A N 0.377 123.050 122.820 -0.245 0.000 1.908 31 A HA 0.021 4.334 4.320 -0.012 0.000 0.218 31 A C 2.458 179.908 177.584 -0.223 0.000 1.181 31 A CA 2.399 54.328 52.037 -0.181 0.000 0.627 31 A CB -1.152 17.590 19.000 -0.430 0.000 0.818 31 A HN 0.844 nan 8.150 nan 0.000 0.445 32 A N -0.429 122.251 122.820 -0.233 0.000 1.930 32 A HA -0.081 4.232 4.320 -0.012 0.000 0.217 32 A C 2.046 179.415 177.584 -0.358 0.000 1.175 32 A CA 2.195 54.138 52.037 -0.156 0.000 0.627 32 A CB -0.363 18.655 19.000 0.029 0.000 0.815 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.344 119.610 120.400 -0.744 0.000 2.057 33 K HA -0.053 4.260 4.320 -0.012 0.000 0.207 33 K C 1.372 177.512 176.600 -0.766 0.000 1.049 33 K CA 1.835 57.350 56.287 -1.286 0.000 0.931 33 K CB -0.594 30.918 32.500 -1.647 0.000 0.714 33 K HN 0.481 nan 8.250 nan 0.000 0.440 34 F N 0.478 120.224 119.950 -0.340 0.000 2.512 34 F HA 0.047 4.568 4.527 -0.010 0.000 0.296 34 F C 2.125 177.862 175.800 -0.105 0.000 1.110 34 F CA 0.125 58.018 58.000 -0.180 0.000 1.446 34 F CB 0.214 39.138 39.000 -0.127 0.000 1.092 34 F HN 0.045 nan 8.300 nan 0.000 0.554 35 E N -0.091 120.137 120.200 0.046 0.000 2.086 35 E HA -0.070 4.273 4.350 -0.012 0.000 0.190 35 E C 1.886 178.508 176.600 0.037 0.000 0.975 35 E CA 1.534 57.977 56.400 0.072 0.000 0.813 35 E CB -0.130 29.625 29.700 0.091 0.000 0.768 35 E HN 0.368 nan 8.360 nan 0.000 0.457 36 S N -0.556 115.130 115.700 -0.023 0.000 2.728 36 S HA 0.077 4.540 4.470 -0.012 0.000 0.257 36 S C 0.555 175.128 174.600 -0.045 0.000 1.060 36 S CA 0.109 58.307 58.200 -0.004 0.000 1.126 36 S CB 0.247 63.469 63.200 0.037 0.000 1.099 36 S HN 0.067 nan 8.310 nan 0.000 0.617 37 N N 1.321 119.912 118.700 -0.181 0.000 2.735 37 N HA -0.235 4.498 4.740 -0.012 0.000 0.248 37 N C -0.456 174.931 175.510 -0.205 0.000 1.083 37 N CA 0.858 53.727 53.050 -0.303 0.000 0.703 37 N CB -2.466 35.952 38.487 -0.115 0.000 1.005 37 N HN 0.558 nan 8.380 nan 0.000 0.550 38 F N -3.836 116.110 119.950 -0.008 0.000 3.006 38 F HA -0.273 4.247 4.527 -0.012 0.000 0.289 38 F C 0.819 176.685 175.800 0.110 0.000 0.772 38 F CA 0.727 58.752 58.000 0.042 0.000 1.162 38 F CB -2.146 36.904 39.000 0.084 0.000 1.382 38 F HN 0.396 nan 8.300 nan 0.000 0.406 39 N N 0.829 119.654 118.700 0.208 0.000 2.439 39 N HA 0.282 5.015 4.740 -0.012 0.000 0.249 39 N C 1.234 176.839 175.510 0.158 0.000 1.003 39 N CA 0.625 53.778 53.050 0.173 0.000 0.942 39 N CB 1.118 39.671 38.487 0.111 0.000 1.115 39 N HN 0.233 nan 8.380 nan 0.000 0.505 40 T N 0.703 115.370 114.554 0.188 0.000 2.881 40 T HA -0.152 4.190 4.350 -0.012 0.000 0.270 40 T C 0.916 175.692 174.700 0.127 0.000 1.068 40 T CA 1.256 63.452 62.100 0.159 0.000 1.131 40 T CB -0.089 68.890 68.868 0.185 0.000 0.871 40 T HN 0.566 nan 8.240 nan 0.000 0.479 41 Q N 0.992 120.860 119.800 0.113 0.000 2.247 41 Q HA 0.488 4.821 4.340 -0.012 0.000 0.205 41 Q C 0.502 176.561 176.000 0.097 0.000 0.896 41 Q CA -0.307 55.557 55.803 0.102 0.000 0.950 41 Q CB 0.215 29.003 28.738 0.082 0.000 1.054 41 Q HN 0.690 nan 8.270 nan 0.000 0.482 42 A N 1.637 124.514 122.820 0.094 0.000 2.450 42 A HA 0.368 4.681 4.320 -0.012 0.000 0.255 42 A C 0.334 177.952 177.584 0.056 0.000 1.096 42 A CA 0.021 52.099 52.037 0.069 0.000 0.778 42 A CB 0.244 19.282 19.000 0.063 0.000 1.031 42 A HN 0.213 nan 8.150 nan 0.000 0.494 43 T N 0.465 115.027 114.554 0.015 0.000 2.900 43 T HA 0.726 5.068 4.350 -0.012 0.000 0.295 43 T C -0.931 173.722 174.700 -0.077 0.000 1.044 43 T CA -1.083 60.977 62.100 -0.068 0.000 0.995 43 T CB 1.607 70.438 68.868 -0.061 0.000 1.072 43 T HN 0.533 nan 8.240 nan 0.000 0.473 44 N N 0.825 119.442 118.700 -0.139 0.000 2.455 44 N HA 0.384 5.117 4.740 -0.012 0.000 0.285 44 N C -1.375 174.068 175.510 -0.111 0.000 1.080 44 N CA -0.720 52.278 53.050 -0.087 0.000 0.932 44 N CB 2.820 41.282 38.487 -0.041 0.000 1.610 44 N HN 0.566 nan 8.380 nan 0.000 0.493 45 R N 1.484 121.940 120.500 -0.073 0.000 2.357 45 R HA 0.368 4.701 4.340 -0.012 0.000 0.296 45 R C -0.426 175.852 176.300 -0.037 0.000 1.052 45 R CA -0.202 55.861 56.100 -0.062 0.000 0.988 45 R CB 0.187 30.464 30.300 -0.040 0.000 1.025 45 R HN 0.457 nan 8.270 nan 0.000 0.469 46 N N 1.011 119.692 118.700 -0.031 0.000 2.472 46 N HA 0.113 4.846 4.740 -0.012 0.000 0.289 46 N C 0.528 176.031 175.510 -0.011 0.000 1.156 46 N CA 0.069 53.112 53.050 -0.012 0.000 0.940 46 N CB 1.535 40.021 38.487 -0.002 0.000 1.200 46 N HN 0.734 nan 8.380 nan 0.000 0.511 47 T N -2.037 112.515 114.554 -0.005 0.000 2.720 47 T HA -0.220 4.123 4.350 -0.012 0.000 0.268 47 T C 1.031 175.724 174.700 -0.011 0.000 1.037 47 T CA 1.473 63.569 62.100 -0.006 0.000 1.144 47 T CB -0.336 68.532 68.868 -0.001 0.000 0.864 47 T HN 0.631 nan 8.240 nan 0.000 0.444 48 D N 1.526 121.918 120.400 -0.013 0.000 2.378 48 D HA 0.135 4.768 4.640 -0.012 0.000 0.222 48 D C 1.742 178.020 176.300 -0.036 0.000 0.980 48 D CA 1.048 55.032 54.000 -0.026 0.000 0.907 48 D CB -0.767 40.014 40.800 -0.032 0.000 0.899 48 D HN 0.718 nan 8.370 nan 0.000 0.527 49 G N -0.023 108.760 108.800 -0.028 0.000 2.307 49 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.210 49 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.210 49 G C 0.460 175.346 174.900 -0.024 0.000 1.005 49 G CA 0.306 45.389 45.100 -0.027 0.000 0.634 49 G HN 0.817 nan 8.290 nan 0.000 0.496 50 S N 0.310 115.991 115.700 -0.032 0.000 2.580 50 S HA 0.605 5.068 4.470 -0.012 0.000 0.266 50 S C 0.067 174.652 174.600 -0.026 0.000 1.354 50 S CA 1.124 59.314 58.200 -0.018 0.000 1.008 50 S CB 1.590 64.773 63.200 -0.027 0.000 0.898 50 S HN 0.820 nan 8.310 nan 0.000 0.555 51 T N 1.391 115.926 114.554 -0.033 0.000 2.893 51 T HA 0.446 4.789 4.350 -0.012 0.000 0.291 51 T C -1.484 173.024 174.700 -0.321 0.000 1.028 51 T CA -0.757 61.204 62.100 -0.231 0.000 0.995 51 T CB 1.360 69.988 68.868 -0.401 0.000 1.051 51 T HN 0.645 nan 8.240 nan 0.000 0.470 52 D N 1.789 121.991 120.400 -0.330 0.000 2.233 52 D HA 0.330 4.963 4.640 -0.012 0.000 0.240 52 D C -0.982 175.143 176.300 -0.293 0.000 1.074 52 D CA -0.071 53.835 54.000 -0.156 0.000 0.838 52 D CB 1.234 42.025 40.800 -0.016 0.000 1.124 52 D HN 0.428 nan 8.370 nan 0.000 0.475 53 Y N 0.592 120.955 120.300 0.105 0.000 2.341 53 Y HA 0.493 5.035 4.550 -0.013 0.000 0.338 53 Y C 1.131 177.085 175.900 0.091 0.000 0.965 53 Y CA -0.243 57.910 58.100 0.088 0.000 1.108 53 Y CB 2.034 40.543 38.460 0.081 0.000 1.180 53 Y HN 0.662 nan 8.280 nan 0.000 0.458 54 G N 1.975 110.906 108.800 0.219 0.000 2.660 54 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.247 54 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.247 54 G C 0.504 175.477 174.900 0.121 0.000 1.328 54 G CA -0.236 44.961 45.100 0.162 0.000 0.884 54 G HN 0.823 nan 8.290 nan 0.000 0.531 55 I N -0.277 120.350 120.570 0.094 0.000 2.423 55 I HA 0.030 4.193 4.170 -0.012 0.000 0.254 55 I C 1.990 178.132 176.117 0.042 0.000 1.151 55 I CA 1.534 62.873 61.300 0.065 0.000 1.421 55 I CB -0.142 37.874 38.000 0.027 0.000 1.079 55 I HN 0.385 nan 8.210 nan 0.000 0.431 56 L N 0.206 121.473 121.223 0.074 0.000 2.808 56 L HA 0.198 4.530 4.340 -0.012 0.000 0.246 56 L C 0.047 177.109 176.870 0.321 0.000 1.153 56 L CA -0.127 54.782 54.840 0.116 0.000 0.956 56 L CB 0.264 42.372 42.059 0.082 0.000 1.270 56 L HN 0.192 nan 8.230 nan 0.000 0.528 57 Q N 1.311 121.249 119.800 0.230 0.000 2.453 57 Q HA -0.169 4.164 4.340 -0.012 0.000 0.330 57 Q C -0.269 175.885 176.000 0.256 0.000 1.417 57 Q CA 0.924 56.858 55.803 0.219 0.000 0.902 57 Q CB -1.662 27.194 28.738 0.196 0.000 1.154 57 Q HN 0.474 nan 8.270 nan 0.000 0.395 58 I N 0.846 121.577 120.570 0.267 0.000 2.496 58 I HA 0.081 4.244 4.170 -0.012 0.000 0.285 58 I C 1.078 177.404 176.117 0.348 0.000 1.080 58 I CA -0.110 61.346 61.300 0.260 0.000 1.404 58 I CB 0.619 38.742 38.000 0.206 0.000 1.403 58 I HN 0.116 nan 8.210 nan 0.000 0.539 59 D N 4.875 125.514 120.400 0.398 0.000 2.264 59 D HA 0.040 4.673 4.640 -0.012 0.000 0.250 59 D C 1.006 177.519 176.300 0.354 0.000 1.113 59 D CA -0.331 53.872 54.000 0.338 0.000 0.871 59 D CB 1.653 42.634 40.800 0.302 0.000 1.167 59 D HN 0.617 nan 8.370 nan 0.000 0.447 60 S N 3.684 119.556 115.700 0.286 0.000 2.515 60 S HA -0.144 4.319 4.470 -0.012 0.000 0.231 60 S C 1.761 176.366 174.600 0.008 0.000 0.987 60 S CA 0.290 58.614 58.200 0.207 0.000 0.936 60 S CB -0.092 63.280 63.200 0.287 0.000 0.766 60 S HN 0.614 nan 8.310 nan 0.000 0.528 61 R N -0.278 120.170 120.500 -0.086 0.000 2.120 61 R HA -0.016 4.317 4.340 -0.012 0.000 0.234 61 R C 1.232 177.142 176.300 -0.651 0.000 1.123 61 R CA 1.787 57.645 56.100 -0.404 0.000 0.975 61 R CB -0.135 29.839 30.300 -0.544 0.000 0.866 61 R HN 0.638 nan 8.270 nan 0.000 0.446 62 W N -2.954 118.168 121.300 -0.296 0.000 3.063 62 W HA 0.226 4.878 4.660 -0.013 0.000 0.246 62 W C 1.048 177.092 176.519 -0.793 0.000 1.145 62 W CA -0.685 56.226 57.345 -0.724 0.000 1.510 62 W CB 0.095 28.824 29.460 -1.219 0.000 0.904 62 W HN 0.008 nan 8.180 nan 0.000 0.679 63 W N -0.747 120.673 121.300 0.200 0.000 2.968 63 W HA 0.251 4.905 4.660 -0.011 0.000 0.253 63 W C 0.651 177.209 176.519 0.066 0.000 1.150 63 W CA -0.071 57.347 57.345 0.122 0.000 1.463 63 W CB -0.057 29.465 29.460 0.103 0.000 0.906 63 W HN -0.334 nan 8.180 nan 0.000 0.650 64 c N -0.301 118.441 118.600 0.237 0.000 2.971 64 c HA 0.690 5.253 4.570 -0.012 0.000 0.310 64 c C -0.470 173.641 174.090 0.035 0.000 1.285 64 c CA -1.258 55.135 56.329 0.108 0.000 1.593 64 c CB 0.972 43.517 42.510 0.059 0.000 2.076 64 c HN 0.169 nan 8.230 nan 0.000 0.472 65 N N 1.060 119.751 118.700 -0.015 0.000 2.422 65 N HA 0.408 5.141 4.740 -0.012 0.000 0.266 65 N C 0.144 175.612 175.510 -0.070 0.000 1.007 65 N CA -0.044 52.987 53.050 -0.032 0.000 0.941 65 N CB 0.898 39.368 38.487 -0.029 0.000 1.115 65 N HN 0.853 nan 8.380 nan 0.000 0.492 66 D N 2.254 122.632 120.400 -0.036 0.000 2.431 66 D HA 0.184 4.817 4.640 -0.012 0.000 0.213 66 D C 1.079 177.381 176.300 0.003 0.000 1.130 66 D CA 0.116 54.097 54.000 -0.031 0.000 0.834 66 D CB -0.409 40.433 40.800 0.070 0.000 0.985 66 D HN 0.666 nan 8.370 nan 0.000 0.504 67 G N 2.079 110.875 108.800 -0.007 0.000 2.175 67 G HA2 -0.387 3.566 3.960 -0.012 0.000 0.265 67 G HA3 -0.387 3.566 3.960 -0.012 0.000 0.265 67 G C 0.798 175.699 174.900 0.002 0.000 0.979 67 G CA 0.605 45.701 45.100 -0.006 0.000 0.663 67 G HN 0.682 nan 8.290 nan 0.000 0.533 68 R N -1.390 119.118 120.500 0.013 0.000 2.582 68 R HA 0.402 4.734 4.340 -0.012 0.000 0.453 68 R C -0.317 175.986 176.300 0.005 0.000 0.969 68 R CA 0.204 56.311 56.100 0.012 0.000 1.113 68 R CB -0.139 30.177 30.300 0.026 0.000 1.507 68 R HN 0.123 nan 8.270 nan 0.000 0.587 69 T N 2.727 117.276 114.554 -0.009 0.000 3.390 69 T HA 0.328 4.671 4.350 -0.012 0.000 0.351 69 T C -2.653 172.008 174.700 -0.066 0.000 1.759 69 T CA -1.411 60.668 62.100 -0.036 0.000 1.561 69 T CB 1.278 70.126 68.868 -0.034 0.000 1.011 69 T HN 0.089 nan 8.240 nan 0.000 0.689 70 P HA 0.320 nan 4.420 nan 0.000 0.267 70 P C 1.049 178.296 177.300 -0.088 0.000 1.205 70 P CA 0.669 63.732 63.100 -0.062 0.000 0.765 70 P CB 0.396 32.068 31.700 -0.047 0.000 0.828 71 G N 1.634 110.379 108.800 -0.091 0.000 2.147 71 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.244 71 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.244 71 G C 0.297 175.095 174.900 -0.170 0.000 1.005 71 G CA 0.263 45.296 45.100 -0.112 0.000 0.713 71 G HN 0.806 nan 8.290 nan 0.000 0.515 72 S N -1.014 114.578 115.700 -0.180 0.000 2.730 72 S HA 0.872 5.335 4.470 -0.012 0.000 0.284 72 S C 0.381 174.852 174.600 -0.215 0.000 1.153 72 S CA -0.774 57.267 58.200 -0.265 0.000 0.995 72 S CB 1.819 64.875 63.200 -0.241 0.000 1.058 72 S HN 0.559 nan 8.310 nan 0.000 0.552 73 R N 0.422 120.765 120.500 -0.261 0.000 2.758 73 R HA 0.441 4.774 4.340 -0.012 0.000 0.265 73 R C -0.511 175.724 176.300 -0.108 0.000 1.016 73 R CA -0.636 55.370 56.100 -0.156 0.000 1.040 73 R CB 0.751 30.971 30.300 -0.134 0.000 1.152 73 R HN 0.862 nan 8.270 nan 0.000 0.503 74 N N 1.944 120.616 118.700 -0.046 0.000 2.841 74 N HA 0.139 4.872 4.740 -0.012 0.000 0.257 74 N C 0.217 175.761 175.510 0.057 0.000 1.396 74 N CA -0.077 52.980 53.050 0.012 0.000 0.823 74 N CB 0.625 39.117 38.487 0.009 0.000 1.162 74 N HN 0.478 nan 8.380 nan 0.000 0.503 75 L N 0.393 121.670 121.223 0.091 0.000 2.313 75 L HA 0.019 4.352 4.340 -0.012 0.000 0.214 75 L C 1.597 178.623 176.870 0.259 0.000 1.119 75 L CA 0.719 55.655 54.840 0.160 0.000 0.809 75 L CB 0.024 42.147 42.059 0.107 0.000 0.933 75 L HN 0.604 nan 8.230 nan 0.000 0.449 76 c N 0.038 118.818 118.600 0.299 0.000 2.626 76 c HA 0.124 4.687 4.570 -0.012 0.000 0.266 76 c C 0.921 175.073 174.090 0.102 0.000 1.317 76 c CA -0.635 55.810 56.329 0.194 0.000 1.716 76 c CB -1.411 41.206 42.510 0.179 0.000 1.819 76 c HN 0.609 nan 8.230 nan 0.000 0.578 77 N N 1.649 120.402 118.700 0.089 0.000 2.738 77 N HA -0.177 4.556 4.740 -0.012 0.000 0.249 77 N C -0.535 174.991 175.510 0.027 0.000 1.047 77 N CA 1.434 54.511 53.050 0.046 0.000 0.707 77 N CB -1.474 37.036 38.487 0.038 0.000 0.937 77 N HN 0.725 nan 8.380 nan 0.000 0.545 78 I N -4.061 116.524 120.570 0.026 0.000 2.994 78 I HA 0.659 4.822 4.170 -0.012 0.000 0.306 78 I C -2.713 173.391 176.117 -0.022 0.000 1.195 78 I CA -2.458 58.842 61.300 -0.001 0.000 1.001 78 I CB 2.673 40.669 38.000 -0.006 0.000 1.244 78 I HN -0.301 nan 8.210 nan 0.000 0.437 79 P HA 0.171 nan 4.420 nan 0.000 0.276 79 P C 0.479 177.691 177.300 -0.147 0.000 1.230 79 P CA -0.210 62.839 63.100 -0.085 0.000 0.776 79 P CB 1.282 32.939 31.700 -0.072 0.000 0.888 80 c N 1.922 120.360 118.600 -0.271 0.000 2.403 80 c HA -0.155 4.408 4.570 -0.012 0.000 0.277 80 c C 2.975 176.779 174.090 -0.476 0.000 1.248 80 c CA 1.959 57.964 56.329 -0.539 0.000 1.762 80 c CB -1.918 39.838 42.510 -1.257 0.000 2.014 80 c HN 0.730 nan 8.230 nan 0.000 0.486 81 S N 1.866 117.372 115.700 -0.323 0.000 2.419 81 S HA -0.119 4.344 4.470 -0.012 0.000 0.235 81 S C 1.924 176.480 174.600 -0.074 0.000 1.019 81 S CA 1.371 59.483 58.200 -0.147 0.000 0.982 81 S CB -0.520 62.630 63.200 -0.083 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.714 124.486 122.820 -0.081 0.000 2.032 82 A HA 0.078 4.391 4.320 -0.012 0.000 0.221 82 A C 2.133 179.702 177.584 -0.026 0.000 1.165 82 A CA 1.448 53.458 52.037 -0.045 0.000 0.645 82 A CB -0.781 18.191 19.000 -0.046 0.000 0.807 82 A HN 0.614 nan 8.150 nan 0.000 0.453 83 L N -1.004 120.205 121.223 -0.023 0.000 2.599 83 L HA 0.125 4.458 4.340 -0.012 0.000 0.230 83 L C 1.455 178.362 176.870 0.062 0.000 1.141 83 L CA 0.100 54.954 54.840 0.024 0.000 0.877 83 L CB -0.030 42.067 42.059 0.064 0.000 1.009 83 L HN 0.315 nan 8.230 nan 0.000 0.447 84 L N -1.433 119.825 121.223 0.058 0.000 2.640 84 L HA 0.152 4.485 4.340 -0.012 0.000 0.230 84 L C 1.293 178.206 176.870 0.072 0.000 1.123 84 L CA -0.142 54.751 54.840 0.087 0.000 0.900 84 L CB 0.220 42.338 42.059 0.099 0.000 1.146 84 L HN 0.133 nan 8.230 nan 0.000 0.484 85 S N -0.200 115.531 115.700 0.052 0.000 2.593 85 S HA -0.001 4.462 4.470 -0.012 0.000 0.269 85 S C 1.552 176.203 174.600 0.085 0.000 1.334 85 S CA 0.138 58.369 58.200 0.052 0.000 1.015 85 S CB 1.253 64.471 63.200 0.030 0.000 0.912 85 S HN 0.368 nan 8.310 nan 0.000 0.541 86 S N 1.341 117.089 115.700 0.081 0.000 2.474 86 S HA -0.047 4.416 4.470 -0.012 0.000 0.235 86 S C 0.335 175.035 174.600 0.167 0.000 0.997 86 S CA 0.623 58.890 58.200 0.112 0.000 0.949 86 S CB -0.418 62.804 63.200 0.037 0.000 0.766 86 S HN 0.799 nan 8.310 nan 0.000 0.517 87 D N 1.421 121.885 120.400 0.107 0.000 2.232 87 D HA 0.301 4.934 4.640 -0.012 0.000 0.242 87 D C 0.854 177.176 176.300 0.038 0.000 1.093 87 D CA -0.838 53.219 54.000 0.096 0.000 0.845 87 D CB 1.047 41.879 40.800 0.054 0.000 1.124 87 D HN 0.382 nan 8.370 nan 0.000 0.467 88 I N 0.495 121.064 120.570 -0.002 0.000 3.883 88 I HA 0.072 4.235 4.170 -0.012 0.000 0.326 88 I C 1.242 177.188 176.117 -0.285 0.000 1.283 88 I CA -0.318 60.906 61.300 -0.127 0.000 1.161 88 I CB -0.110 37.776 38.000 -0.190 0.000 1.012 88 I HN 0.148 nan 8.210 nan 0.000 0.421 89 T N 2.345 116.665 114.554 -0.389 0.000 2.567 89 T HA -0.378 3.965 4.350 -0.012 0.000 0.261 89 T C 2.134 176.651 174.700 -0.305 0.000 1.123 89 T CA 2.756 64.551 62.100 -0.508 0.000 1.166 89 T CB -0.664 68.030 68.868 -0.290 0.000 0.860 89 T HN 0.649 nan 8.240 nan 0.000 0.436 90 A N 1.206 123.918 122.820 -0.179 0.000 1.892 90 A HA -0.171 4.142 4.320 -0.012 0.000 0.218 90 A C 2.661 180.171 177.584 -0.123 0.000 1.188 90 A CA 2.478 54.442 52.037 -0.121 0.000 0.631 90 A CB -1.094 17.864 19.000 -0.071 0.000 0.822 90 A HN 0.485 nan 8.150 nan 0.000 0.447 91 S N -0.667 114.961 115.700 -0.120 0.000 2.368 91 S HA -0.123 4.340 4.470 -0.012 0.000 0.225 91 S C 1.871 176.367 174.600 -0.172 0.000 1.030 91 S CA 1.450 59.589 58.200 -0.100 0.000 0.999 91 S CB -0.456 62.701 63.200 -0.072 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.565 122.317 119.914 -0.269 0.000 2.427 92 V HA -0.123 3.990 4.120 -0.012 0.000 0.248 92 V C 2.204 178.084 176.094 -0.357 0.000 1.051 92 V CA 1.371 63.450 62.300 -0.369 0.000 1.048 92 V CB -0.776 30.785 31.823 -0.437 0.000 0.666 92 V HN 0.377 nan 8.190 nan 0.000 0.456 93 N N -0.196 118.333 118.700 -0.285 0.000 2.039 93 N HA -0.188 4.545 4.740 -0.012 0.000 0.193 93 N C 1.967 177.359 175.510 -0.197 0.000 1.044 93 N CA 1.907 54.819 53.050 -0.231 0.000 0.847 93 N CB -0.938 37.452 38.487 -0.163 0.000 1.030 93 N HN 0.532 nan 8.380 nan 0.000 0.422 94 c N 1.107 119.617 118.600 -0.150 0.000 2.413 94 c HA 0.022 4.585 4.570 -0.012 0.000 0.277 94 c C 2.709 176.669 174.090 -0.218 0.000 1.265 94 c CA 1.214 57.462 56.329 -0.135 0.000 1.752 94 c CB -1.385 41.084 42.510 -0.068 0.000 1.998 94 c HN 0.464 nan 8.230 nan 0.000 0.489 95 A N 0.164 122.882 122.820 -0.170 0.000 1.978 95 A HA -0.207 4.105 4.320 -0.012 0.000 0.220 95 A C 2.208 179.737 177.584 -0.091 0.000 1.170 95 A CA 1.946 53.959 52.037 -0.040 0.000 0.636 95 A CB -0.571 18.375 19.000 -0.092 0.000 0.810 95 A HN 0.789 nan 8.150 nan 0.000 0.448 96 K N -0.310 119.914 120.400 -0.292 0.000 2.148 96 K HA -0.086 4.227 4.320 -0.012 0.000 0.204 96 K C 1.921 178.499 176.600 -0.037 0.000 1.050 96 K CA 1.440 57.531 56.287 -0.326 0.000 0.942 96 K CB -0.095 31.996 32.500 -0.682 0.000 0.724 96 K HN 0.462 nan 8.250 nan 0.000 0.446 97 K N 0.542 120.877 120.400 -0.109 0.000 2.167 97 K HA 0.014 4.327 4.320 -0.012 0.000 0.203 97 K C 2.038 178.519 176.600 -0.198 0.000 1.052 97 K CA 0.790 57.041 56.287 -0.059 0.000 0.956 97 K CB 0.000 32.495 32.500 -0.010 0.000 0.735 97 K HN 0.067 nan 8.250 nan 0.000 0.451 98 I N 0.646 120.890 120.570 -0.543 0.000 2.142 98 I HA -0.260 3.903 4.170 -0.012 0.000 0.240 98 I C 2.322 178.256 176.117 -0.304 0.000 1.078 98 I CA 1.057 61.850 61.300 -0.845 0.000 1.343 98 I CB -0.254 37.026 38.000 -1.200 0.000 1.046 98 I HN -0.037 nan 8.210 nan 0.000 0.405 99 V N 0.014 119.900 119.914 -0.047 0.000 2.970 99 V HA -0.154 3.959 4.120 -0.012 0.000 0.260 99 V C 2.094 178.246 176.094 0.097 0.000 1.100 99 V CA 1.952 64.303 62.300 0.085 0.000 1.122 99 V CB -0.108 31.904 31.823 0.314 0.000 0.721 99 V HN 0.398 nan 8.190 nan 0.000 0.483 100 S N -0.640 115.129 115.700 0.114 0.000 2.558 100 S HA -0.017 4.446 4.470 -0.012 0.000 0.217 100 S C 1.318 175.961 174.600 0.072 0.000 0.975 100 S CA 0.595 58.859 58.200 0.107 0.000 0.912 100 S CB -0.090 63.193 63.200 0.138 0.000 0.776 100 S HN 0.652 nan 8.310 nan 0.000 0.526 101 D N 0.863 121.298 120.400 0.059 0.000 2.352 101 D HA 0.215 4.848 4.640 -0.012 0.000 0.232 101 D C 1.395 177.712 176.300 0.028 0.000 1.055 101 D CA 0.771 54.816 54.000 0.075 0.000 0.891 101 D CB -0.296 40.608 40.800 0.174 0.000 0.897 101 D HN 0.443 nan 8.370 nan 0.000 0.529 102 G N 0.126 108.940 108.800 0.023 0.000 2.541 102 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.201 102 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.201 102 G C 0.983 175.894 174.900 0.018 0.000 1.026 102 G CA -0.125 44.983 45.100 0.015 0.000 0.687 102 G HN 0.275 nan 8.290 nan 0.000 0.492 103 N N 1.935 120.635 118.700 0.001 0.000 2.203 103 N HA 0.402 5.135 4.740 -0.012 0.000 0.207 103 N C 1.450 176.980 175.510 0.034 0.000 1.130 103 N CA 1.432 54.491 53.050 0.015 0.000 0.861 103 N CB 0.961 39.440 38.487 -0.014 0.000 1.005 103 N HN 1.419 nan 8.380 nan 0.000 0.507 104 G N 1.893 110.708 108.800 0.025 0.000 2.564 104 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.273 104 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.273 104 G C 0.771 175.538 174.900 -0.221 0.000 1.242 104 G CA 0.239 45.337 45.100 -0.002 0.000 0.951 104 G HN 0.218 nan 8.290 nan 0.000 0.564 105 M N 1.380 120.615 119.600 -0.609 0.000 2.659 105 M HA 0.012 4.484 4.480 -0.012 0.000 0.243 105 M C 2.030 178.214 176.300 -0.194 0.000 1.111 105 M CA 0.618 55.448 55.300 -0.784 0.000 1.070 105 M CB -0.439 30.814 32.600 -2.244 0.000 1.525 105 M HN 0.484 nan 8.290 nan 0.000 0.517 106 N N 1.404 120.167 118.700 0.105 0.000 2.430 106 N HA -0.112 4.621 4.740 -0.012 0.000 0.186 106 N C 1.617 177.205 175.510 0.130 0.000 1.032 106 N CA 1.229 54.460 53.050 0.301 0.000 0.893 106 N CB -0.141 38.489 38.487 0.238 0.000 0.957 106 N HN 0.377 nan 8.380 nan 0.000 0.442 107 A N -0.095 122.691 122.820 -0.055 0.000 2.125 107 A HA -0.107 4.206 4.320 -0.012 0.000 0.219 107 A C 0.528 177.942 177.584 -0.283 0.000 1.156 107 A CA 0.534 52.416 52.037 -0.258 0.000 0.671 107 A CB -0.198 18.458 19.000 -0.574 0.000 0.794 107 A HN 0.274 nan 8.150 nan 0.000 0.459 108 W N -0.336 120.978 121.300 0.024 0.000 2.278 108 W HA 0.367 5.020 4.660 -0.011 0.000 0.317 108 W C 1.013 177.624 176.519 0.153 0.000 1.030 108 W CA -0.879 56.506 57.345 0.067 0.000 1.334 108 W CB 1.222 30.684 29.460 0.004 0.000 1.215 108 W HN 0.015 nan 8.180 nan 0.000 0.405 109 V N 4.729 124.808 119.914 0.275 0.000 2.407 109 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 109 V C 1.903 178.096 176.094 0.165 0.000 1.055 109 V CA 2.980 65.390 62.300 0.183 0.000 1.049 109 V CB -0.219 31.674 31.823 0.115 0.000 0.662 109 V HN 0.560 nan 8.190 nan 0.000 0.455 110 A N -1.265 121.673 122.820 0.195 0.000 1.968 110 A HA -0.195 4.118 4.320 -0.012 0.000 0.217 110 A C 1.917 179.587 177.584 0.142 0.000 1.169 110 A CA 1.503 53.617 52.037 0.128 0.000 0.638 110 A CB -0.977 18.121 19.000 0.164 0.000 0.812 110 A HN 0.857 nan 8.150 nan 0.000 0.446 111 W N 0.726 122.069 121.300 0.071 0.000 2.358 111 W HA -0.145 4.508 4.660 -0.013 0.000 0.303 111 W C 2.322 178.859 176.519 0.030 0.000 1.208 111 W CA 1.879 59.241 57.345 0.028 0.000 1.274 111 W CB -0.150 29.296 29.460 -0.023 0.000 1.138 111 W HN 0.269 nan 8.180 nan 0.000 0.515 112 R N 0.089 120.643 120.500 0.089 0.000 2.115 112 R HA -0.150 4.183 4.340 -0.012 0.000 0.230 112 R C 1.505 177.660 176.300 -0.241 0.000 1.111 112 R CA 1.744 57.752 56.100 -0.152 0.000 0.976 112 R CB -0.400 29.969 30.300 0.114 0.000 0.870 112 R HN 0.162 nan 8.270 nan 0.000 0.445 113 N N -0.374 118.236 118.700 -0.151 0.000 2.356 113 N HA 0.028 4.761 4.740 -0.012 0.000 0.178 113 N C 0.813 176.200 175.510 -0.206 0.000 1.075 113 N CA 0.639 53.598 53.050 -0.151 0.000 0.889 113 N CB 0.506 38.933 38.487 -0.099 0.000 0.999 113 N HN 0.248 nan 8.380 nan 0.000 0.464 114 R N -1.599 118.755 120.500 -0.245 0.000 2.576 114 R HA 0.323 4.656 4.340 -0.012 0.000 0.237 114 R C 0.990 177.211 176.300 -0.131 0.000 0.917 114 R CA 0.102 56.032 56.100 -0.283 0.000 1.002 114 R CB 0.446 30.371 30.300 -0.626 0.000 1.428 114 R HN 0.094 nan 8.270 nan 0.000 0.603 115 c N 0.837 119.313 118.600 -0.207 0.000 2.464 115 c HA 0.199 4.762 4.570 -0.012 0.000 0.348 115 c C 1.075 174.916 174.090 -0.414 0.000 1.367 115 c CA -0.447 55.778 56.329 -0.174 0.000 2.012 115 c CB 0.026 42.492 42.510 -0.074 0.000 2.434 115 c HN 0.247 nan 8.230 nan 0.000 0.536 116 K N 1.353 121.193 120.400 -0.932 0.000 2.491 116 K HA 0.297 4.610 4.320 -0.012 0.000 0.279 116 K C 1.078 177.469 176.600 -0.349 0.000 1.026 116 K CA 1.234 56.998 56.287 -0.872 0.000 1.070 116 K CB -0.233 31.566 32.500 -1.168 0.000 0.887 116 K HN 0.650 nan 8.250 nan 0.000 0.481 117 G N 2.585 111.278 108.800 -0.178 0.000 2.143 117 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.248 117 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.248 117 G C 0.076 174.950 174.900 -0.043 0.000 0.991 117 G CA 0.595 45.645 45.100 -0.083 0.000 0.689 117 G HN 0.825 nan 8.290 nan 0.000 0.522 118 T N -2.846 111.696 114.554 -0.020 0.000 2.938 118 T HA 0.576 4.919 4.350 -0.012 0.000 0.285 118 T C -0.276 174.468 174.700 0.073 0.000 1.028 118 T CA 0.035 62.154 62.100 0.031 0.000 1.005 118 T CB 2.199 71.109 68.868 0.070 0.000 1.157 118 T HN 0.046 nan 8.240 nan 0.000 0.550 119 D N 1.297 121.744 120.400 0.078 0.000 2.498 119 D HA 0.138 4.771 4.640 -0.012 0.000 0.229 119 D C 1.535 177.924 176.300 0.148 0.000 1.188 119 D CA -0.466 53.583 54.000 0.082 0.000 1.028 119 D CB -0.202 40.620 40.800 0.038 0.000 1.087 119 D HN 0.519 nan 8.370 nan 0.000 0.510 120 V N 1.377 121.414 119.914 0.205 0.000 3.217 120 V HA -0.125 3.988 4.120 -0.012 0.000 0.264 120 V C 2.010 178.292 176.094 0.313 0.000 1.135 120 V CA 1.016 63.523 62.300 0.346 0.000 1.142 120 V CB -0.764 31.231 31.823 0.286 0.000 0.754 120 V HN 0.383 nan 8.190 nan 0.000 0.484 121 Q N 1.104 121.014 119.800 0.183 0.000 2.226 121 Q HA -0.051 4.282 4.340 -0.012 0.000 0.204 121 Q C 2.155 178.223 176.000 0.113 0.000 0.975 121 Q CA 1.795 57.682 55.803 0.140 0.000 0.866 121 Q CB -0.442 28.348 28.738 0.087 0.000 0.915 121 Q HN 0.764 nan 8.270 nan 0.000 0.440 122 A N -0.848 122.006 122.820 0.056 0.000 2.172 122 A HA -0.132 4.181 4.320 -0.012 0.000 0.216 122 A C 1.114 178.617 177.584 -0.135 0.000 1.154 122 A CA 0.636 52.628 52.037 -0.075 0.000 0.701 122 A CB -0.757 18.137 19.000 -0.178 0.000 0.789 122 A HN 0.639 nan 8.150 nan 0.000 0.465 123 W N 0.019 121.353 121.300 0.056 0.000 2.800 123 W HA 0.150 4.802 4.660 -0.014 0.000 0.249 123 W C 1.482 178.031 176.519 0.050 0.000 1.294 123 W CA 0.601 57.982 57.345 0.061 0.000 1.402 123 W CB -0.036 29.468 29.460 0.074 0.000 1.126 123 W HN 0.461 nan 8.180 nan 0.000 0.652 124 I N -0.098 120.608 120.570 0.226 0.000 3.927 124 I HA 0.305 4.468 4.170 -0.012 0.000 0.332 124 I C 0.988 177.151 176.117 0.077 0.000 1.485 124 I CA -0.638 60.746 61.300 0.141 0.000 1.131 124 I CB -0.604 37.472 38.000 0.127 0.000 1.092 124 I HN -0.212 nan 8.210 nan 0.000 0.410 125 R N 1.560 122.089 120.500 0.049 0.000 2.489 125 R HA 0.351 4.684 4.340 -0.012 0.000 0.287 125 R C 0.866 177.174 176.300 0.014 0.000 1.053 125 R CA 0.716 56.825 56.100 0.014 0.000 1.036 125 R CB 0.367 30.652 30.300 -0.023 0.000 0.966 125 R HN 0.416 nan 8.270 nan 0.000 0.432 126 G N 2.094 110.901 108.800 0.011 0.000 2.184 126 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.264 126 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.264 126 G C 0.004 174.912 174.900 0.014 0.000 0.975 126 G CA 0.229 45.334 45.100 0.009 0.000 0.642 126 G HN 0.729 nan 8.290 nan 0.000 0.536 127 c N 0.898 119.511 118.600 0.021 0.000 2.499 127 c HA 0.566 5.128 4.570 -0.012 0.000 0.386 127 c C 1.244 175.343 174.090 0.015 0.000 1.293 127 c CA -0.734 55.606 56.329 0.020 0.000 1.884 127 c CB 0.440 42.967 42.510 0.028 0.000 2.509 127 c HN 0.531 nan 8.230 nan 0.000 0.566 128 R N 3.242 123.747 120.500 0.009 0.000 2.387 128 R HA 0.438 4.770 4.340 -0.012 0.000 0.321 128 R C -0.572 175.731 176.300 0.005 0.000 1.174 128 R CA 0.287 56.391 56.100 0.006 0.000 1.002 128 R CB -0.212 30.089 30.300 0.002 0.000 1.028 128 R HN 0.729 nan 8.270 nan 0.000 0.482 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.068 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502