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 1bgy_1_F DATA FIRST_RESID 5 DATA SEQUENCE AVSASSRWLE GIRKWYYNAA GFNKLGLMRD DTIHENDDVK EAIRRLPENL DATA SEQUENCE YDDRVFRIKR ALDLSMRQQI LPKEQWTKYE EDKSYLEPYL KEVIRERKER DATA SEQUENCE EEWAKK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.021 0.000 1.274 5 A CA 0.000 52.047 52.037 0.016 0.000 0.836 5 A CB 0.000 19.008 19.000 0.013 0.000 0.831 6 V N -0.151 119.779 119.914 0.027 0.000 2.320 6 V HA 0.745 4.864 4.120 -0.000 0.000 0.265 6 V C 0.482 176.600 176.094 0.040 0.000 1.048 6 V CA 0.593 62.915 62.300 0.036 0.000 0.865 6 V CB 0.093 31.942 31.823 0.042 0.000 1.043 6 V HN 0.511 nan 8.190 nan 0.000 0.474 7 S N 3.463 119.187 115.700 0.040 0.000 2.930 7 S HA 0.404 4.874 4.470 -0.000 0.000 0.253 7 S C 1.641 176.273 174.600 0.053 0.000 1.083 7 S CA 0.574 58.799 58.200 0.041 0.000 0.836 7 S CB 0.467 63.684 63.200 0.028 0.000 0.814 7 S HN 1.005 nan 8.310 nan 0.000 0.467 8 A N 2.147 124.995 122.820 0.046 0.000 1.901 8 A HA 0.248 4.568 4.320 -0.000 0.000 0.210 8 A C 2.206 179.848 177.584 0.096 0.000 1.208 8 A CA 1.320 53.387 52.037 0.050 0.000 0.644 8 A CB -1.035 17.967 19.000 0.003 0.000 0.863 8 A HN 0.473 nan 8.150 nan 0.000 0.454 9 S N -0.202 115.549 115.700 0.085 0.000 2.343 9 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 9 S C 1.972 176.687 174.600 0.191 0.000 1.033 9 S CA 2.181 60.465 58.200 0.140 0.000 1.014 9 S CB -0.596 62.659 63.200 0.092 0.000 0.915 9 S HN 0.339 nan 8.310 nan 0.000 0.435 10 S N 0.388 116.164 115.700 0.127 0.000 2.603 10 S HA 0.297 4.767 4.470 -0.000 0.000 0.220 10 S C 1.485 176.150 174.600 0.108 0.000 0.967 10 S CA -0.040 58.224 58.200 0.107 0.000 0.920 10 S CB -0.176 63.068 63.200 0.073 0.000 0.773 10 S HN 0.496 nan 8.310 nan 0.000 0.529 11 R N -1.505 119.078 120.500 0.138 0.000 2.432 11 R HA 0.177 4.516 4.340 -0.000 0.000 0.260 11 R C 0.967 177.388 176.300 0.201 0.000 0.935 11 R CA -0.030 56.149 56.100 0.132 0.000 1.080 11 R CB 0.242 30.607 30.300 0.108 0.000 1.155 11 R HN 0.445 nan 8.270 nan 0.000 0.531 12 W N -0.398 120.914 121.300 0.019 0.000 2.873 12 W HA 0.204 4.864 4.660 -0.000 0.000 0.282 12 W C 0.697 177.226 176.519 0.018 0.000 1.118 12 W CA -0.073 57.280 57.345 0.014 0.000 1.480 12 W CB 0.296 29.759 29.460 0.005 0.000 0.954 12 W HN -0.106 nan 8.180 nan 0.000 0.591 13 L N 0.938 122.164 121.223 0.004 0.000 2.013 13 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 13 L C 2.132 178.868 176.870 -0.223 0.000 1.073 13 L CA 2.170 56.924 54.840 -0.142 0.000 0.753 13 L CB -1.301 40.751 42.059 -0.012 0.000 0.890 13 L HN -0.013 nan 8.230 nan 0.000 0.432 14 E N 0.452 120.582 120.200 -0.116 0.000 2.208 14 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 14 E C 2.248 178.698 176.600 -0.250 0.000 1.014 14 E CA 1.116 57.447 56.400 -0.115 0.000 0.819 14 E CB -0.517 29.180 29.700 -0.004 0.000 0.735 14 E HN 0.676 nan 8.360 nan 0.000 0.469 15 G N 1.615 110.187 108.800 -0.381 0.000 2.408 15 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 15 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 15 G C 1.678 176.326 174.900 -0.420 0.000 1.150 15 G CA 0.912 45.730 45.100 -0.471 0.000 0.776 15 G HN 0.333 nan 8.290 nan 0.000 0.542 16 I N -1.609 118.650 120.570 -0.518 0.000 2.400 16 I HA 0.069 4.239 4.170 -0.000 0.000 0.248 16 I C 2.730 178.863 176.117 0.027 0.000 1.109 16 I CA 0.334 61.502 61.300 -0.219 0.000 1.425 16 I CB -0.546 37.282 38.000 -0.287 0.000 1.094 16 I HN -0.051 nan 8.210 nan 0.000 0.425 17 R N 1.892 122.337 120.500 -0.091 0.000 2.115 17 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 17 R C 2.406 178.628 176.300 -0.130 0.000 1.133 17 R CA 2.058 58.127 56.100 -0.051 0.000 0.935 17 R CB -0.682 29.568 30.300 -0.083 0.000 0.853 17 R HN 0.424 nan 8.270 nan 0.000 0.433 18 K N -0.270 119.908 120.400 -0.370 0.000 2.032 18 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 18 K C 1.933 178.481 176.600 -0.087 0.000 1.048 18 K CA 1.694 57.707 56.287 -0.456 0.000 0.927 18 K CB -0.289 31.969 32.500 -0.403 0.000 0.712 18 K HN 0.197 nan 8.250 nan 0.000 0.441 19 W N 0.706 121.917 121.300 -0.148 0.000 2.304 19 W HA -0.335 4.325 4.660 -0.000 0.000 0.328 19 W C 2.040 178.552 176.519 -0.012 0.000 1.242 19 W CA 2.098 59.401 57.345 -0.069 0.000 1.243 19 W CB -1.085 28.333 29.460 -0.070 0.000 1.170 19 W HN 0.170 nan 8.180 nan 0.000 0.460 20 Y N -0.309 119.955 120.300 -0.060 0.000 2.102 20 Y HA -0.423 4.127 4.550 -0.000 0.000 0.280 20 Y C 2.565 178.339 175.900 -0.210 0.000 1.178 20 Y CA 2.776 60.753 58.100 -0.204 0.000 1.146 20 Y CB -1.454 37.039 38.460 0.054 0.000 0.968 20 Y HN 0.212 nan 8.280 nan 0.000 0.504 21 Y N 1.153 121.424 120.300 -0.048 0.000 2.151 21 Y HA -0.323 4.226 4.550 -0.000 0.000 0.284 21 Y C 2.095 177.774 175.900 -0.368 0.000 1.166 21 Y CA 2.330 60.373 58.100 -0.095 0.000 1.163 21 Y CB -0.454 38.004 38.460 -0.004 0.000 0.974 21 Y HN 0.233 nan 8.280 nan 0.000 0.511 22 N N -0.107 118.465 118.700 -0.213 0.000 2.415 22 N HA -0.002 4.738 4.740 -0.000 0.000 0.176 22 N C 1.873 177.089 175.510 -0.490 0.000 1.042 22 N CA 0.855 53.724 53.050 -0.302 0.000 0.902 22 N CB -0.457 37.956 38.487 -0.123 0.000 0.986 22 N HN 0.451 nan 8.380 nan 0.000 0.447 23 A N 1.934 124.340 122.820 -0.690 0.000 1.842 23 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 23 A C 1.252 178.448 177.584 -0.646 0.000 1.206 23 A CA 1.287 52.840 52.037 -0.808 0.000 0.630 23 A CB -1.196 17.057 19.000 -1.244 0.000 0.839 23 A HN 0.296 nan 8.150 nan 0.000 0.447 24 A N -0.184 122.195 122.820 -0.735 0.000 2.553 24 A HA 0.373 4.693 4.320 -0.000 0.000 0.258 24 A C 1.518 178.788 177.584 -0.524 0.000 1.069 24 A CA 0.438 52.178 52.037 -0.494 0.000 0.767 24 A CB -0.537 18.287 19.000 -0.294 0.000 0.997 24 A HN 1.095 nan 8.150 nan 0.000 0.512 25 G N 2.623 111.204 108.800 -0.365 0.000 2.479 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 25 G C 1.117 175.782 174.900 -0.392 0.000 1.115 25 G CA 1.277 46.154 45.100 -0.371 0.000 0.757 25 G HN 1.155 nan 8.290 nan 0.000 0.560 26 F N 1.521 121.270 119.950 -0.335 0.000 2.287 26 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 26 F C 1.944 177.547 175.800 -0.328 0.000 1.069 26 F CA 1.056 58.878 58.000 -0.298 0.000 1.372 26 F CB -0.716 38.135 39.000 -0.250 0.000 1.056 26 F HN 0.189 nan 8.300 nan 0.000 0.523 27 N N 2.067 120.157 118.700 -1.016 0.000 2.061 27 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 27 N C 1.497 176.622 175.510 -0.643 0.000 1.030 27 N CA 2.193 54.760 53.050 -0.804 0.000 0.856 27 N CB -0.208 37.813 38.487 -0.776 0.000 1.023 27 N HN 0.554 nan 8.380 nan 0.000 0.424 28 K N 0.262 120.145 120.400 -0.862 0.000 2.296 28 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 28 K C 2.022 178.117 176.600 -0.842 0.000 1.048 28 K CA 0.308 55.730 56.287 -1.443 0.000 0.966 28 K CB 0.116 31.782 32.500 -1.392 0.000 0.754 28 K HN 0.244 nan 8.250 nan 0.000 0.466 29 L N 0.143 121.105 121.223 -0.435 0.000 2.492 29 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 29 L C 1.125 177.921 176.870 -0.124 0.000 1.132 29 L CA 0.663 55.371 54.840 -0.221 0.000 0.850 29 L CB 0.003 41.980 42.059 -0.137 0.000 0.966 29 L HN 0.552 nan 8.230 nan 0.000 0.454 30 G N -0.291 108.439 108.800 -0.116 0.000 2.179 30 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 30 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 30 G C 0.154 175.079 174.900 0.043 0.000 0.990 30 G CA -0.268 44.834 45.100 0.003 0.000 0.646 30 G HN 0.159 nan 8.290 nan 0.000 0.517 31 L N 0.159 121.409 121.223 0.045 0.000 2.468 31 L HA 0.780 5.120 4.340 -0.000 0.000 0.254 31 L C 1.093 178.103 176.870 0.234 0.000 1.171 31 L CA -0.537 54.368 54.840 0.109 0.000 0.809 31 L CB 1.058 43.179 42.059 0.103 0.000 1.155 31 L HN 0.252 nan 8.230 nan 0.000 0.473 32 M N -0.070 119.675 119.600 0.242 0.000 2.777 32 M HA 0.346 4.825 4.480 -0.000 0.000 0.307 32 M C 0.900 177.326 176.300 0.211 0.000 1.228 32 M CA -0.556 54.942 55.300 0.331 0.000 0.871 32 M CB 2.157 34.926 32.600 0.282 0.000 1.721 32 M HN 0.452 nan 8.290 nan 0.000 0.487 33 R N 0.332 120.983 120.500 0.251 0.000 2.081 33 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 33 R C 0.849 177.067 176.300 -0.136 0.000 1.131 33 R CA 1.983 58.050 56.100 -0.055 0.000 0.960 33 R CB -0.036 30.352 30.300 0.146 0.000 0.856 33 R HN 0.656 nan 8.270 nan 0.000 0.436 34 D N 0.435 120.791 120.400 -0.073 0.000 2.218 34 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 34 D C 0.922 177.161 176.300 -0.101 0.000 0.976 34 D CA 1.036 54.924 54.000 -0.186 0.000 0.853 34 D CB -0.146 40.328 40.800 -0.544 0.000 0.939 34 D HN 0.271 nan 8.370 nan 0.000 0.481 35 D N -0.948 119.440 120.400 -0.020 0.000 2.355 35 D HA -0.017 4.623 4.640 -0.000 0.000 0.218 35 D C 1.201 177.438 176.300 -0.105 0.000 1.004 35 D CA 0.497 54.488 54.000 -0.015 0.000 0.880 35 D CB -0.121 40.698 40.800 0.032 0.000 0.911 35 D HN 0.112 nan 8.370 nan 0.000 0.528 36 T N 0.789 115.224 114.554 -0.198 0.000 3.129 36 T HA 0.134 4.484 4.350 -0.000 0.000 0.251 36 T C 1.087 175.676 174.700 -0.186 0.000 1.117 36 T CA -0.341 61.601 62.100 -0.263 0.000 1.034 36 T CB 0.326 68.879 68.868 -0.524 0.000 0.968 36 T HN 0.166 nan 8.240 nan 0.000 0.526 37 I N 2.179 122.672 120.570 -0.128 0.000 2.813 37 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 37 I C 0.649 176.755 176.117 -0.018 0.000 1.196 37 I CA -0.414 60.847 61.300 -0.065 0.000 1.421 37 I CB 0.548 38.518 38.000 -0.049 0.000 1.365 37 I HN 0.168 nan 8.210 nan 0.000 0.591 38 H N 7.029 126.062 119.070 -0.062 0.000 3.017 38 H HA 0.096 4.652 4.556 -0.000 0.000 0.276 38 H C -0.593 174.715 175.328 -0.033 0.000 1.062 38 H CA -0.289 55.732 56.048 -0.045 0.000 1.486 38 H CB 0.284 30.024 29.762 -0.036 0.000 1.507 38 H HN 0.527 nan 8.280 nan 0.000 0.508 39 E N 4.217 124.506 120.200 0.148 0.000 1.881 39 E HA 0.021 4.371 4.350 -0.000 0.000 0.264 39 E C 0.105 176.843 176.600 0.229 0.000 1.243 39 E CA -0.115 56.369 56.400 0.140 0.000 0.965 39 E CB 0.012 29.738 29.700 0.043 0.000 1.055 39 E HN 0.478 nan 8.360 nan 0.000 0.412 40 N N 1.278 120.071 118.700 0.154 0.000 2.671 40 N HA 0.151 4.891 4.740 -0.000 0.000 0.303 40 N C 0.407 175.937 175.510 0.034 0.000 1.277 40 N CA -0.730 52.356 53.050 0.061 0.000 0.933 40 N CB 0.995 39.452 38.487 -0.050 0.000 1.190 40 N HN 0.070 nan 8.380 nan 0.000 0.600 41 D N -0.227 120.181 120.400 0.013 0.000 2.123 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 41 D C 0.614 176.923 176.300 0.015 0.000 0.992 41 D CA 1.427 55.435 54.000 0.013 0.000 0.833 41 D CB -0.073 40.730 40.800 0.004 0.000 0.954 41 D HN 0.517 nan 8.370 nan 0.000 0.455 42 D N 0.369 120.775 120.400 0.010 0.000 2.077 42 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 42 D C 2.429 178.745 176.300 0.028 0.000 0.986 42 D CA 0.451 54.461 54.000 0.017 0.000 0.829 42 D CB -0.654 40.153 40.800 0.010 0.000 0.983 42 D HN 0.002 nan 8.370 nan 0.000 0.453 43 V N 1.502 121.433 119.914 0.027 0.000 2.313 43 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 43 V C 2.412 178.533 176.094 0.045 0.000 1.070 43 V CA 1.632 63.954 62.300 0.036 0.000 1.057 43 V CB -0.425 31.422 31.823 0.040 0.000 0.653 43 V HN 0.161 nan 8.190 nan 0.000 0.450 44 K N -0.243 120.183 120.400 0.043 0.000 2.044 44 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 44 K C 2.185 178.809 176.600 0.041 0.000 1.049 44 K CA 1.970 58.284 56.287 0.045 0.000 0.927 44 K CB -0.409 32.114 32.500 0.038 0.000 0.713 44 K HN 0.545 nan 8.250 nan 0.000 0.443 45 E N 0.611 120.831 120.200 0.034 0.000 2.072 45 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 45 E C 1.721 178.345 176.600 0.041 0.000 0.985 45 E CA 1.393 57.811 56.400 0.030 0.000 0.801 45 E CB -0.228 29.488 29.700 0.027 0.000 0.750 45 E HN 0.221 nan 8.360 nan 0.000 0.452 46 A N 1.405 124.260 122.820 0.058 0.000 1.841 46 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 46 A C 2.321 179.924 177.584 0.032 0.000 1.199 46 A CA 1.954 54.042 52.037 0.085 0.000 0.621 46 A CB -1.045 18.020 19.000 0.109 0.000 0.835 46 A HN 0.373 nan 8.150 nan 0.000 0.445 47 I N -1.087 119.518 120.570 0.057 0.000 2.161 47 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 47 I C 2.545 178.708 176.117 0.075 0.000 1.048 47 I CA 1.936 63.295 61.300 0.099 0.000 1.314 47 I CB -0.708 37.380 38.000 0.145 0.000 1.014 47 I HN 0.226 nan 8.210 nan 0.000 0.418 48 R N 0.893 121.400 120.500 0.012 0.000 2.193 48 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 48 R C 2.085 178.316 176.300 -0.115 0.000 1.110 48 R CA 0.943 57.001 56.100 -0.069 0.000 0.988 48 R CB -0.575 29.697 30.300 -0.047 0.000 0.871 48 R HN 0.456 nan 8.270 nan 0.000 0.458 49 R N 0.209 120.646 120.500 -0.105 0.000 2.299 49 R HA 0.140 4.480 4.340 -0.000 0.000 0.197 49 R C 0.254 176.349 176.300 -0.341 0.000 0.971 49 R CA 0.030 56.050 56.100 -0.133 0.000 1.030 49 R CB -0.066 30.245 30.300 0.019 0.000 0.932 49 R HN 0.121 nan 8.270 nan 0.000 0.477 50 L N 3.716 124.716 121.223 -0.372 0.000 2.462 50 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 50 L C -1.901 174.875 176.870 -0.158 0.000 1.166 50 L CA -1.898 52.721 54.840 -0.368 0.000 0.880 50 L CB -0.466 41.552 42.059 -0.070 0.000 1.142 50 L HN -0.235 nan 8.230 nan 0.000 0.473 51 P HA -0.118 nan 4.420 nan 0.000 0.269 51 P C 0.542 177.854 177.300 0.020 0.000 1.185 51 P CA 0.166 63.259 63.100 -0.012 0.000 0.769 51 P CB 0.711 32.431 31.700 0.034 0.000 0.809 52 E N 2.318 122.526 120.200 0.012 0.000 2.086 52 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 52 E C 1.588 178.227 176.600 0.064 0.000 1.012 52 E CA 2.482 58.908 56.400 0.043 0.000 0.812 52 E CB -0.608 29.102 29.700 0.017 0.000 0.743 52 E HN 0.656 nan 8.360 nan 0.000 0.453 53 N N -0.239 118.477 118.700 0.027 0.000 2.039 53 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 53 N C 1.615 177.111 175.510 -0.023 0.000 1.044 53 N CA 1.197 54.249 53.050 0.002 0.000 0.847 53 N CB -0.618 37.864 38.487 -0.007 0.000 1.030 53 N HN 0.037 nan 8.380 nan 0.000 0.422 54 L N -0.154 121.048 121.223 -0.036 0.000 1.970 54 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 54 L C 2.386 179.176 176.870 -0.133 0.000 1.071 54 L CA 1.755 56.509 54.840 -0.143 0.000 0.751 54 L CB -1.566 40.426 42.059 -0.111 0.000 0.889 54 L HN 0.306 nan 8.230 nan 0.000 0.432 55 Y N 1.154 121.378 120.300 -0.126 0.000 2.181 55 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 55 Y C 2.370 178.240 175.900 -0.051 0.000 1.146 55 Y CA 1.828 59.878 58.100 -0.083 0.000 1.164 55 Y CB -0.276 38.137 38.460 -0.078 0.000 0.982 55 Y HN 0.317 nan 8.280 nan 0.000 0.515 56 D N 0.075 120.536 120.400 0.101 0.000 2.178 56 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 56 D C 1.631 177.896 176.300 -0.058 0.000 0.980 56 D CA 1.637 55.653 54.000 0.026 0.000 0.842 56 D CB -0.476 40.372 40.800 0.081 0.000 0.948 56 D HN 0.500 nan 8.370 nan 0.000 0.472 57 D N 0.252 120.607 120.400 -0.074 0.000 2.116 57 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 57 D C 2.050 178.305 176.300 -0.075 0.000 0.998 57 D CA 1.193 55.156 54.000 -0.061 0.000 0.836 57 D CB -0.020 40.711 40.800 -0.114 0.000 0.951 57 D HN 0.143 nan 8.370 nan 0.000 0.449 58 R N 0.323 120.706 120.500 -0.194 0.000 2.189 58 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 58 R C 1.491 177.681 176.300 -0.183 0.000 1.092 58 R CA 0.842 56.838 56.100 -0.172 0.000 0.989 58 R CB -0.050 30.151 30.300 -0.165 0.000 0.876 58 R HN 0.095 nan 8.270 nan 0.000 0.457 59 V N 0.496 120.268 119.914 -0.238 0.000 2.407 59 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 59 V C 1.976 178.047 176.094 -0.038 0.000 1.041 59 V CA 1.513 63.719 62.300 -0.156 0.000 1.040 59 V CB -0.698 31.033 31.823 -0.154 0.000 0.671 59 V HN 0.278 nan 8.190 nan 0.000 0.455 60 F N 1.250 121.141 119.950 -0.098 0.000 2.146 60 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 60 F C 2.539 178.311 175.800 -0.048 0.000 1.096 60 F CA 1.547 59.513 58.000 -0.058 0.000 1.275 60 F CB -0.289 38.683 39.000 -0.046 0.000 1.008 60 F HN -0.057 nan 8.300 nan 0.000 0.480 61 R N 0.122 120.582 120.500 -0.065 0.000 2.083 61 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 61 R C 2.253 178.443 176.300 -0.183 0.000 1.137 61 R CA 2.167 58.203 56.100 -0.106 0.000 0.951 61 R CB -0.525 29.771 30.300 -0.006 0.000 0.851 61 R HN 0.351 nan 8.270 nan 0.000 0.434 62 I N 0.240 120.716 120.570 -0.157 0.000 2.286 62 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 62 I C 2.324 178.327 176.117 -0.190 0.000 1.104 62 I CA 0.950 62.163 61.300 -0.145 0.000 1.397 62 I CB -0.181 37.751 38.000 -0.114 0.000 1.072 62 I HN 0.016 nan 8.210 nan 0.000 0.417 63 K N 1.261 121.513 120.400 -0.247 0.000 2.044 63 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 63 K C 2.320 178.708 176.600 -0.353 0.000 1.049 63 K CA 1.581 57.699 56.287 -0.282 0.000 0.927 63 K CB -0.193 32.135 32.500 -0.287 0.000 0.713 63 K HN 0.097 nan 8.250 nan 0.000 0.443 64 R N -0.656 119.522 120.500 -0.536 0.000 2.148 64 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 64 R C 1.919 178.087 176.300 -0.221 0.000 1.088 64 R CA 1.151 56.988 56.100 -0.438 0.000 0.985 64 R CB -0.109 29.872 30.300 -0.532 0.000 0.880 64 R HN 0.266 nan 8.270 nan 0.000 0.451 65 A N 1.021 123.723 122.820 -0.195 0.000 1.855 65 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 65 A C 2.112 179.631 177.584 -0.109 0.000 1.195 65 A CA 0.698 52.658 52.037 -0.127 0.000 0.610 65 A CB -0.431 18.504 19.000 -0.108 0.000 0.837 65 A HN 0.288 nan 8.150 nan 0.000 0.444 66 L N -0.259 120.895 121.223 -0.115 0.000 2.201 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 66 L C 2.237 179.058 176.870 -0.082 0.000 1.105 66 L CA 1.576 56.361 54.840 -0.092 0.000 0.775 66 L CB -0.631 41.375 42.059 -0.089 0.000 0.913 66 L HN 0.527 nan 8.230 nan 0.000 0.440 67 D N 0.595 120.937 120.400 -0.096 0.000 2.084 67 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 67 D C 2.261 178.526 176.300 -0.059 0.000 0.990 67 D CA 1.286 55.241 54.000 -0.075 0.000 0.826 67 D CB 0.030 40.777 40.800 -0.088 0.000 0.971 67 D HN 0.133 nan 8.370 nan 0.000 0.453 68 L N 0.240 121.424 121.223 -0.066 0.000 2.012 68 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 68 L C 2.694 179.534 176.870 -0.049 0.000 1.073 68 L CA 1.624 56.434 54.840 -0.049 0.000 0.748 68 L CB -0.738 41.288 42.059 -0.055 0.000 0.891 68 L HN 0.160 nan 8.230 nan 0.000 0.431 69 S N -0.151 115.514 115.700 -0.059 0.000 2.370 69 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 69 S C 2.117 176.690 174.600 -0.044 0.000 1.033 69 S CA 1.770 59.937 58.200 -0.055 0.000 1.011 69 S CB -0.405 62.758 63.200 -0.062 0.000 0.852 69 S HN 0.458 nan 8.310 nan 0.000 0.457 70 M N 0.215 119.789 119.600 -0.043 0.000 2.213 70 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 70 M C 1.857 178.140 176.300 -0.027 0.000 1.062 70 M CA 1.480 56.759 55.300 -0.034 0.000 1.105 70 M CB -0.214 32.366 32.600 -0.034 0.000 1.385 70 M HN 0.308 nan 8.290 nan 0.000 0.417 71 R N -0.226 120.259 120.500 -0.026 0.000 2.362 71 R HA 0.086 4.426 4.340 -0.000 0.000 0.227 71 R C 0.065 176.355 176.300 -0.016 0.000 0.905 71 R CA -0.029 56.060 56.100 -0.018 0.000 1.067 71 R CB 0.481 30.773 30.300 -0.013 0.000 1.078 71 R HN 0.422 nan 8.270 nan 0.000 0.516 72 Q N 0.369 120.155 119.800 -0.023 0.000 2.480 72 Q HA -0.217 4.123 4.340 -0.000 0.000 0.265 72 Q C -0.837 175.154 176.000 -0.015 0.000 1.072 72 Q CA 1.255 57.045 55.803 -0.023 0.000 1.018 72 Q CB -1.659 27.068 28.738 -0.018 0.000 1.433 72 Q HN 0.528 nan 8.270 nan 0.000 0.513 73 Q N -0.146 119.647 119.800 -0.012 0.000 2.282 73 Q HA 0.647 4.986 4.340 -0.000 0.000 0.260 73 Q C 0.149 176.153 176.000 0.007 0.000 0.964 73 Q CA -0.515 55.292 55.803 0.006 0.000 0.880 73 Q CB 1.999 30.745 28.738 0.013 0.000 1.286 73 Q HN 0.305 nan 8.270 nan 0.000 0.445 74 I N 2.178 122.771 120.570 0.038 0.000 2.577 74 I HA 0.144 4.314 4.170 -0.000 0.000 0.300 74 I C -0.525 175.692 176.117 0.167 0.000 0.990 74 I CA -0.841 60.493 61.300 0.057 0.000 1.283 74 I CB 0.924 38.981 38.000 0.095 0.000 1.411 74 I HN 0.452 nan 8.210 nan 0.000 0.515 75 L N 8.168 129.523 121.223 0.221 0.000 2.464 75 L HA 0.303 4.643 4.340 -0.000 0.000 0.264 75 L C -2.143 175.104 176.870 0.628 0.000 1.199 75 L CA -1.356 53.713 54.840 0.382 0.000 0.818 75 L CB -0.340 41.941 42.059 0.370 0.000 1.102 75 L HN 0.372 nan 8.230 nan 0.000 0.473 76 P HA 0.045 nan 4.420 nan 0.000 0.269 76 P C -0.051 176.945 177.300 -0.507 0.000 1.209 76 P CA -0.203 62.889 63.100 -0.014 0.000 0.776 76 P CB 0.231 31.906 31.700 -0.042 0.000 0.876 77 K N 2.576 122.471 120.400 -0.842 0.000 2.089 77 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 77 K C 1.632 177.728 176.600 -0.841 0.000 1.048 77 K CA 1.864 57.347 56.287 -1.340 0.000 0.926 77 K CB -0.590 31.447 32.500 -0.772 0.000 0.714 77 K HN 0.405 nan 8.250 nan 0.000 0.448 78 E N 1.051 120.993 120.200 -0.431 0.000 2.153 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 78 E C 1.526 178.048 176.600 -0.131 0.000 0.988 78 E CA 0.919 57.186 56.400 -0.221 0.000 0.811 78 E CB 0.157 29.779 29.700 -0.130 0.000 0.746 78 E HN 0.416 nan 8.360 nan 0.000 0.466 79 Q N -0.148 119.600 119.800 -0.087 0.000 2.217 79 Q HA 0.038 4.378 4.340 -0.000 0.000 0.226 79 Q C -1.153 175.047 176.000 0.333 0.000 0.875 79 Q CA -0.490 55.378 55.803 0.108 0.000 0.974 79 Q CB 0.312 29.133 28.738 0.139 0.000 1.079 79 Q HN 0.103 nan 8.270 nan 0.000 0.463 80 W N 0.070 121.381 121.300 0.018 0.000 2.436 80 W HA 0.317 4.977 4.660 -0.000 0.000 0.347 80 W C 0.236 176.780 176.519 0.041 0.000 1.136 80 W CA -1.260 56.096 57.345 0.019 0.000 1.286 80 W CB 0.728 30.188 29.460 0.001 0.000 1.253 80 W HN -0.178 nan 8.180 nan 0.000 0.617 81 T N 3.785 118.496 114.554 0.262 0.000 2.799 81 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 81 T C 0.221 175.066 174.700 0.242 0.000 0.947 81 T CA -0.122 62.108 62.100 0.216 0.000 1.141 81 T CB 0.012 69.005 68.868 0.209 0.000 0.891 81 T HN -0.016 nan 8.240 nan 0.000 0.533 82 K N 2.540 123.038 120.400 0.165 0.000 2.172 82 K HA 0.152 4.472 4.320 -0.000 0.000 0.276 82 K C 0.671 177.269 176.600 -0.003 0.000 1.013 82 K CA -0.596 55.760 56.287 0.115 0.000 0.913 82 K CB 1.077 33.631 32.500 0.089 0.000 1.055 82 K HN 0.636 nan 8.250 nan 0.000 0.461 83 Y N 3.202 123.336 120.300 -0.276 0.000 2.193 83 Y HA -0.271 4.279 4.550 -0.000 0.000 0.285 83 Y C 1.177 176.889 175.900 -0.313 0.000 1.166 83 Y CA 1.946 59.664 58.100 -0.637 0.000 1.181 83 Y CB 0.178 38.255 38.460 -0.638 0.000 0.976 83 Y HN 0.674 nan 8.280 nan 0.000 0.520 84 E N 0.666 120.761 120.200 -0.175 0.000 2.267 84 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 84 E C 0.353 176.830 176.600 -0.204 0.000 0.998 84 E CA 1.481 57.763 56.400 -0.196 0.000 0.830 84 E CB -0.191 29.494 29.700 -0.024 0.000 0.751 84 E HN 0.652 nan 8.360 nan 0.000 0.491 85 E N 1.458 121.564 120.200 -0.157 0.000 2.427 85 E HA 0.056 4.406 4.350 -0.000 0.000 0.259 85 E C -0.734 175.817 176.600 -0.082 0.000 1.267 85 E CA -0.251 56.099 56.400 -0.084 0.000 1.425 85 E CB 0.051 29.747 29.700 -0.008 0.000 1.482 85 E HN 0.048 nan 8.360 nan 0.000 0.460 86 D N 2.325 122.625 120.400 -0.168 0.000 2.508 86 D HA -0.016 4.624 4.640 -0.000 0.000 0.224 86 D C -0.272 176.029 176.300 0.002 0.000 1.171 86 D CA -0.458 53.481 54.000 -0.102 0.000 1.006 86 D CB 0.074 40.734 40.800 -0.232 0.000 1.073 86 D HN -0.078 nan 8.370 nan 0.000 0.513 87 K N 1.532 121.987 120.400 0.092 0.000 2.307 87 K HA 0.112 4.432 4.320 -0.000 0.000 0.285 87 K C -0.199 176.500 176.600 0.164 0.000 1.073 87 K CA -0.141 56.249 56.287 0.171 0.000 0.996 87 K CB 0.058 32.715 32.500 0.262 0.000 0.994 87 K HN 0.142 nan 8.250 nan 0.000 0.452 88 S N 4.904 120.646 115.700 0.070 0.000 2.945 88 S HA 0.040 4.509 4.470 -0.000 0.000 0.227 88 S C 0.508 175.086 174.600 -0.037 0.000 1.353 88 S CA -0.712 57.468 58.200 -0.033 0.000 1.236 88 S CB -0.642 62.545 63.200 -0.022 0.000 1.069 88 S HN 0.730 nan 8.310 nan 0.000 0.509 89 Y N -0.563 119.788 120.300 0.085 0.000 2.439 89 Y HA 0.193 4.743 4.550 -0.000 0.000 0.292 89 Y C 1.636 177.673 175.900 0.229 0.000 1.130 89 Y CA 0.151 58.334 58.100 0.138 0.000 1.254 89 Y CB -0.274 38.263 38.460 0.127 0.000 1.000 89 Y HN 0.391 nan 8.280 nan 0.000 0.554 90 L N 1.241 122.152 121.223 -0.519 0.000 2.270 90 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 90 L C 1.952 178.828 176.870 0.010 0.000 1.104 90 L CA 1.107 55.843 54.840 -0.174 0.000 0.804 90 L CB -0.934 40.897 42.059 -0.381 0.000 0.937 90 L HN 0.336 nan 8.230 nan 0.000 0.450 91 E N 0.184 120.343 120.200 -0.069 0.000 2.033 91 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 91 E C -0.429 176.163 176.600 -0.013 0.000 1.011 91 E CA 1.780 58.159 56.400 -0.036 0.000 0.815 91 E CB -1.235 28.437 29.700 -0.046 0.000 0.755 91 E HN 0.396 nan 8.360 nan 0.000 0.451 92 P HA -0.213 nan 4.420 nan 0.000 0.213 92 P C 1.068 178.286 177.300 -0.137 0.000 1.176 92 P CA 1.556 64.575 63.100 -0.135 0.000 0.919 92 P CB -0.234 31.311 31.700 -0.258 0.000 0.791 93 Y N -1.063 119.250 120.300 0.021 0.000 2.070 93 Y HA -0.188 4.362 4.550 -0.000 0.000 0.280 93 Y C 2.416 178.323 175.900 0.011 0.000 1.148 93 Y CA 1.030 59.146 58.100 0.027 0.000 1.125 93 Y CB -1.596 36.897 38.460 0.054 0.000 0.975 93 Y HN -0.142 nan 8.280 nan 0.000 0.492 94 L N 0.765 122.085 121.223 0.163 0.000 2.021 94 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 94 L C 1.942 178.835 176.870 0.039 0.000 1.074 94 L CA 1.827 56.712 54.840 0.075 0.000 0.760 94 L CB -1.077 41.004 42.059 0.036 0.000 0.889 94 L HN 0.175 nan 8.230 nan 0.000 0.433 95 K N -0.661 119.750 120.400 0.018 0.000 1.969 95 K HA -0.214 4.106 4.320 -0.000 0.000 0.223 95 K C 1.876 178.481 176.600 0.009 0.000 1.048 95 K CA 1.852 58.141 56.287 0.003 0.000 0.983 95 K CB -0.355 32.137 32.500 -0.014 0.000 0.738 95 K HN 0.231 nan 8.250 nan 0.000 0.446 96 E N 0.551 120.753 120.200 0.003 0.000 2.119 96 E HA -0.263 4.087 4.350 -0.000 0.000 0.221 96 E C 2.136 178.749 176.600 0.022 0.000 1.062 96 E CA 1.603 58.008 56.400 0.008 0.000 0.894 96 E CB -0.975 28.728 29.700 0.006 0.000 0.785 96 E HN 0.120 nan 8.360 nan 0.000 0.472 97 V N 1.893 121.830 119.914 0.039 0.000 2.250 97 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 97 V C 2.478 178.585 176.094 0.022 0.000 1.065 97 V CA 2.276 64.597 62.300 0.036 0.000 1.039 97 V CB -0.676 31.175 31.823 0.048 0.000 0.647 97 V HN 0.239 nan 8.190 nan 0.000 0.446 98 I N -0.653 119.928 120.570 0.019 0.000 2.099 98 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 98 I C 2.704 178.828 176.117 0.013 0.000 1.066 98 I CA 2.187 63.494 61.300 0.013 0.000 1.324 98 I CB -0.727 37.278 38.000 0.009 0.000 1.037 98 I HN 0.211 nan 8.210 nan 0.000 0.401 99 R N 1.215 121.722 120.500 0.011 0.000 2.133 99 R HA -0.242 4.098 4.340 -0.000 0.000 0.245 99 R C 2.357 178.665 176.300 0.014 0.000 1.137 99 R CA 2.451 58.557 56.100 0.011 0.000 0.947 99 R CB -0.246 30.058 30.300 0.007 0.000 0.865 99 R HN 0.508 nan 8.270 nan 0.000 0.437 100 E N -0.091 120.115 120.200 0.011 0.000 2.049 100 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 100 E C 2.130 178.736 176.600 0.010 0.000 1.007 100 E CA 1.427 57.830 56.400 0.006 0.000 0.809 100 E CB -0.512 29.189 29.700 0.001 0.000 0.749 100 E HN 0.401 nan 8.360 nan 0.000 0.450 101 R N 1.262 121.770 120.500 0.012 0.000 2.152 101 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 101 R C 2.077 178.392 176.300 0.025 0.000 1.117 101 R CA 1.021 57.131 56.100 0.016 0.000 0.981 101 R CB 0.107 30.415 30.300 0.012 0.000 0.870 101 R HN -0.015 nan 8.270 nan 0.000 0.451 102 K N 0.974 121.389 120.400 0.025 0.000 2.031 102 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 102 K C 1.897 178.527 176.600 0.050 0.000 1.049 102 K CA 1.586 57.892 56.287 0.031 0.000 0.939 102 K CB -0.226 32.289 32.500 0.024 0.000 0.717 102 K HN 0.411 nan 8.250 nan 0.000 0.438 103 E N 1.341 121.571 120.200 0.051 0.000 2.021 103 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 103 E C 2.055 178.722 176.600 0.112 0.000 1.015 103 E CA 1.429 57.878 56.400 0.082 0.000 0.824 103 E CB -0.055 29.682 29.700 0.062 0.000 0.762 103 E HN 0.136 nan 8.360 nan 0.000 0.454 104 R N 0.355 120.896 120.500 0.068 0.000 2.133 104 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 104 R C 2.535 178.908 176.300 0.121 0.000 1.137 104 R CA 2.260 58.405 56.100 0.074 0.000 0.947 104 R CB -0.446 29.866 30.300 0.020 0.000 0.865 104 R HN 0.380 nan 8.270 nan 0.000 0.437 105 E N 0.120 120.369 120.200 0.082 0.000 2.048 105 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 105 E C 1.986 178.645 176.600 0.098 0.000 1.021 105 E CA 1.798 58.243 56.400 0.076 0.000 0.825 105 E CB -0.096 29.633 29.700 0.047 0.000 0.756 105 E HN 0.247 nan 8.360 nan 0.000 0.454 106 E N -0.154 120.104 120.200 0.097 0.000 2.070 106 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 106 E C 1.533 178.200 176.600 0.111 0.000 1.004 106 E CA 1.380 57.831 56.400 0.084 0.000 0.805 106 E CB -0.315 29.427 29.700 0.070 0.000 0.744 106 E HN 0.365 nan 8.360 nan 0.000 0.451 107 W N 0.101 121.401 121.300 -0.001 0.000 2.387 107 W HA -0.124 4.536 4.660 0.000 0.000 0.272 107 W C 1.707 178.225 176.519 -0.001 0.000 1.224 107 W CA 1.537 58.882 57.345 -0.000 0.000 1.210 107 W CB -0.035 29.425 29.460 -0.000 0.000 1.125 107 W HN 0.144 nan 8.180 nan 0.000 0.572 108 A N -0.383 122.569 122.820 0.221 0.000 2.251 108 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 108 A C 1.886 179.491 177.584 0.034 0.000 1.187 108 A CA 0.325 52.448 52.037 0.144 0.000 0.823 108 A CB -0.320 18.764 19.000 0.139 0.000 0.846 108 A HN 0.071 nan 8.150 nan 0.000 0.486 109 K N 0.980 121.371 120.400 -0.014 0.000 1.965 109 K HA -0.010 4.310 4.320 -0.000 0.000 0.214 109 K C 0.375 176.936 176.600 -0.064 0.000 1.042 109 K CA 1.377 57.643 56.287 -0.035 0.000 0.950 109 K CB -0.280 32.196 32.500 -0.041 0.000 0.733 109 K HN 0.685 nan 8.250 nan 0.000 0.441 110 K N 0.000 120.327 120.400 -0.121 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 110 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543