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 3aoi_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 E N 1.055 121.222 120.200 -0.054 0.000 2.222 3 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 3 E C -2.579 173.975 176.600 -0.076 0.000 0.982 3 E CA -1.836 54.526 56.400 -0.064 0.000 0.842 3 E CB 0.631 30.283 29.700 -0.081 0.000 1.144 3 E HN 0.233 nan 8.360 nan 0.000 0.397 4 P HA 0.047 nan 4.420 nan 0.000 0.261 4 P C 0.390 177.637 177.300 -0.088 0.000 1.203 4 P CA 0.488 63.548 63.100 -0.066 0.000 0.767 4 P CB 0.127 31.794 31.700 -0.054 0.000 0.785 5 G N 4.064 112.814 108.800 -0.083 0.000 2.449 5 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.304 5 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.304 5 G C 0.922 175.730 174.900 -0.154 0.000 0.962 5 G CA 0.498 45.542 45.100 -0.095 0.000 0.943 5 G HN 0.644 nan 8.290 nan 0.000 0.514 6 I N -1.248 119.192 120.570 -0.218 0.000 2.423 6 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 6 I C 1.814 177.637 176.117 -0.490 0.000 1.151 6 I CA 2.229 63.284 61.300 -0.408 0.000 1.421 6 I CB -0.142 37.580 38.000 -0.464 0.000 1.079 6 I HN 0.298 nan 8.210 nan 0.000 0.431 7 D N 0.680 120.925 120.400 -0.257 0.000 2.097 7 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 7 D C 2.030 178.297 176.300 -0.055 0.000 0.989 7 D CA 1.429 55.358 54.000 -0.118 0.000 0.827 7 D CB 0.113 40.886 40.800 -0.045 0.000 0.966 7 D HN 0.342 nan 8.370 nan 0.000 0.456 8 K N 0.646 121.009 120.400 -0.062 0.000 2.063 8 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 8 K C 2.218 178.811 176.600 -0.012 0.000 1.048 8 K CA 0.509 56.783 56.287 -0.021 0.000 0.928 8 K CB -0.423 32.062 32.500 -0.025 0.000 0.713 8 K HN 0.130 nan 8.250 nan 0.000 0.442 9 L N -0.367 120.809 121.223 -0.078 0.000 1.944 9 L HA -0.219 4.121 4.340 -0.000 0.000 0.218 9 L C 2.219 179.126 176.870 0.063 0.000 1.075 9 L CA 1.709 56.510 54.840 -0.066 0.000 0.767 9 L CB -0.686 41.263 42.059 -0.183 0.000 0.890 9 L HN 0.181 nan 8.230 nan 0.000 0.434 10 F N 0.136 120.057 119.950 -0.048 0.000 2.141 10 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 10 F C 2.422 178.205 175.800 -0.030 0.000 1.079 10 F CA 0.611 58.580 58.000 -0.052 0.000 1.264 10 F CB -0.703 38.266 39.000 -0.051 0.000 1.011 10 F HN 0.246 nan 8.300 nan 0.000 0.487 11 G N -0.486 108.426 108.800 0.187 0.000 2.509 11 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 11 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 11 G C 1.420 176.382 174.900 0.103 0.000 1.124 11 G CA 0.319 45.487 45.100 0.114 0.000 0.776 11 G HN 0.309 nan 8.290 nan 0.000 0.547 12 M N 0.360 120.026 119.600 0.110 0.000 2.541 12 M HA 0.172 4.652 4.480 -0.000 0.000 0.252 12 M C 0.630 177.036 176.300 0.176 0.000 1.125 12 M CA 0.173 55.562 55.300 0.149 0.000 1.091 12 M CB 0.536 33.227 32.600 0.152 0.000 1.420 12 M HN 0.102 nan 8.290 nan 0.000 0.486 13 V N -2.352 117.617 119.914 0.091 0.000 2.881 13 V HA 0.330 4.450 4.120 -0.000 0.000 0.316 13 V C 0.342 176.472 176.094 0.060 0.000 1.070 13 V CA -0.886 61.446 62.300 0.053 0.000 0.976 13 V CB 1.364 33.165 31.823 -0.037 0.000 1.038 13 V HN 0.280 nan 8.190 nan 0.000 0.446 14 D N 0.840 121.280 120.400 0.066 0.000 2.347 14 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 14 D C 0.711 177.014 176.300 0.005 0.000 0.985 14 D CA 0.526 54.552 54.000 0.044 0.000 0.879 14 D CB 0.801 41.638 40.800 0.062 0.000 0.919 14 D HN 0.512 nan 8.370 nan 0.000 0.526 15 S N -0.808 114.882 115.700 -0.016 0.000 2.537 15 S HA 0.216 4.686 4.470 -0.000 0.000 0.270 15 S C 0.368 174.888 174.600 -0.132 0.000 1.142 15 S CA -0.855 57.316 58.200 -0.050 0.000 0.870 15 S CB 2.525 65.740 63.200 0.026 0.000 1.112 15 S HN 0.027 nan 8.310 nan 0.000 0.466 16 K N 2.296 122.515 120.400 -0.300 0.000 1.977 16 K HA -0.182 4.138 4.320 -0.000 0.000 0.218 16 K C 1.060 177.472 176.600 -0.313 0.000 1.051 16 K CA 2.338 58.319 56.287 -0.511 0.000 0.953 16 K CB -0.612 31.398 32.500 -0.816 0.000 0.727 16 K HN 0.739 nan 8.250 nan 0.000 0.445 17 Y N 0.808 121.063 120.300 -0.075 0.000 2.173 17 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 17 Y C 2.575 178.459 175.900 -0.027 0.000 1.192 17 Y CA 1.942 60.022 58.100 -0.033 0.000 1.176 17 Y CB -0.742 37.699 38.460 -0.031 0.000 0.969 17 Y HN 0.304 nan 8.280 nan 0.000 0.519 18 R N 0.863 121.407 120.500 0.073 0.000 2.097 18 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 18 R C 2.118 178.396 176.300 -0.037 0.000 1.135 18 R CA 1.816 57.928 56.100 0.019 0.000 0.934 18 R CB -1.284 29.011 30.300 -0.010 0.000 0.846 18 R HN 0.359 nan 8.270 nan 0.000 0.431 19 L N 0.609 121.800 121.223 -0.053 0.000 1.991 19 L HA -0.235 4.105 4.340 -0.000 0.000 0.221 19 L C 1.929 178.783 176.870 -0.026 0.000 1.079 19 L CA 2.855 57.659 54.840 -0.059 0.000 0.778 19 L CB -1.423 40.680 42.059 0.072 0.000 0.893 19 L HN 0.446 nan 8.230 nan 0.000 0.437 20 T N -0.741 113.828 114.554 0.025 0.000 2.665 20 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 20 T C 1.976 176.691 174.700 0.026 0.000 1.035 20 T CA 1.886 64.008 62.100 0.038 0.000 1.151 20 T CB -0.668 68.243 68.868 0.073 0.000 0.862 20 T HN 0.271 nan 8.240 nan 0.000 0.438 21 V N 1.518 121.450 119.914 0.031 0.000 2.231 21 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 21 V C 2.716 178.813 176.094 0.005 0.000 1.054 21 V CA 1.762 64.077 62.300 0.025 0.000 1.015 21 V CB -1.063 30.778 31.823 0.030 0.000 0.638 21 V HN 0.350 nan 8.190 nan 0.000 0.444 22 V N -0.316 119.579 119.914 -0.031 0.000 2.231 22 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 22 V C 2.422 178.502 176.094 -0.023 0.000 1.054 22 V CA 2.145 64.418 62.300 -0.045 0.000 1.015 22 V CB -0.930 30.786 31.823 -0.178 0.000 0.638 22 V HN 0.380 nan 8.190 nan 0.000 0.444 23 V N 0.285 120.179 119.914 -0.034 0.000 2.250 23 V HA -0.367 3.753 4.120 -0.000 0.000 0.253 23 V C 2.681 178.783 176.094 0.013 0.000 1.065 23 V CA 2.514 64.810 62.300 -0.007 0.000 1.039 23 V CB -1.328 30.493 31.823 -0.003 0.000 0.647 23 V HN 0.609 nan 8.190 nan 0.000 0.446 24 A N -0.278 122.551 122.820 0.015 0.000 1.827 24 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 24 A C 2.186 179.779 177.584 0.016 0.000 1.212 24 A CA 2.141 54.190 52.037 0.020 0.000 0.624 24 A CB -0.748 18.266 19.000 0.023 0.000 0.853 24 A HN 0.499 nan 8.150 nan 0.000 0.450 25 K N -0.939 119.470 120.400 0.016 0.000 2.148 25 K HA -0.313 4.007 4.320 -0.000 0.000 0.213 25 K C 2.199 178.805 176.600 0.010 0.000 1.050 25 K CA 2.086 58.382 56.287 0.015 0.000 0.932 25 K CB -0.294 32.221 32.500 0.024 0.000 0.717 25 K HN 0.375 nan 8.250 nan 0.000 0.462 26 R N 1.061 121.568 120.500 0.011 0.000 2.081 26 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 26 R C 2.044 178.333 176.300 -0.018 0.000 1.131 26 R CA 1.720 57.822 56.100 0.003 0.000 0.960 26 R CB -0.686 29.624 30.300 0.018 0.000 0.856 26 R HN 0.243 nan 8.270 nan 0.000 0.436 27 A N 0.172 122.991 122.820 -0.002 0.000 1.972 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 27 A C 2.084 179.652 177.584 -0.027 0.000 1.169 27 A CA 1.477 53.512 52.037 -0.005 0.000 0.635 27 A CB -0.461 18.558 19.000 0.031 0.000 0.810 27 A HN 0.531 nan 8.150 nan 0.000 0.446 28 Q N -0.586 119.202 119.800 -0.020 0.000 2.020 28 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 28 Q C 2.306 178.270 176.000 -0.060 0.000 0.982 28 Q CA 1.794 57.578 55.803 -0.031 0.000 0.838 28 Q CB -0.221 28.504 28.738 -0.020 0.000 0.899 28 Q HN 0.789 nan 8.270 nan 0.000 0.423 29 Q N 0.185 119.957 119.800 -0.047 0.000 2.226 29 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 29 Q C 2.106 178.030 176.000 -0.127 0.000 0.975 29 Q CA 0.774 56.560 55.803 -0.029 0.000 0.866 29 Q CB -0.110 28.632 28.738 0.007 0.000 0.915 29 Q HN 0.397 nan 8.270 nan 0.000 0.440 30 L N 0.151 121.250 121.223 -0.207 0.000 2.131 30 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 30 L C 1.751 178.376 176.870 -0.409 0.000 1.092 30 L CA 0.914 55.476 54.840 -0.462 0.000 0.759 30 L CB -0.092 41.612 42.059 -0.591 0.000 0.903 30 L HN 0.261 nan 8.230 nan 0.000 0.435 31 L N -3.159 117.997 121.223 -0.111 0.000 2.500 31 L HA 0.154 4.494 4.340 -0.000 0.000 0.219 31 L C 2.313 179.172 176.870 -0.017 0.000 1.057 31 L CA 0.644 55.524 54.840 0.067 0.000 0.854 31 L CB -0.909 41.227 42.059 0.129 0.000 1.078 31 L HN -0.061 nan 8.230 nan 0.000 0.480 32 R N 0.187 120.624 120.500 -0.104 0.000 2.075 32 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 32 R C 1.648 177.813 176.300 -0.225 0.000 1.140 32 R CA 1.630 57.606 56.100 -0.206 0.000 0.928 32 R CB -0.350 29.735 30.300 -0.358 0.000 0.834 32 R HN 0.425 nan 8.270 nan 0.000 0.429 33 H N -0.013 119.019 119.070 -0.064 0.000 2.612 33 H HA 0.197 4.753 4.556 -0.000 0.000 0.285 33 H C 0.447 175.753 175.328 -0.037 0.000 1.066 33 H CA 0.923 56.938 56.048 -0.055 0.000 1.180 33 H CB -0.368 29.320 29.762 -0.124 0.000 1.312 33 H HN 0.589 nan 8.280 nan 0.000 0.606 34 G N 0.053 108.881 108.800 0.046 0.000 2.629 34 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 34 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 34 G C -0.321 174.592 174.900 0.020 0.000 1.232 34 G CA -0.637 44.505 45.100 0.070 0.000 0.803 34 G HN 0.262 nan 8.290 nan 0.000 0.638 35 F N 0.511 120.416 119.950 -0.075 0.000 2.731 35 F HA 0.334 4.860 4.527 -0.000 0.000 0.304 35 F C 2.078 177.797 175.800 -0.136 0.000 1.133 35 F CA 0.334 58.234 58.000 -0.166 0.000 1.380 35 F CB 0.383 39.251 39.000 -0.221 0.000 1.079 35 F HN 0.293 nan 8.300 nan 0.000 0.550 36 K N -0.012 120.396 120.400 0.013 0.000 2.399 36 K HA 0.189 4.509 4.320 -0.000 0.000 0.204 36 K C 0.060 176.702 176.600 0.071 0.000 1.023 36 K CA 0.101 56.434 56.287 0.077 0.000 1.127 36 K CB -0.365 32.226 32.500 0.152 0.000 0.856 36 K HN 0.373 nan 8.250 nan 0.000 0.514 37 N N 1.721 120.353 118.700 -0.115 0.000 2.509 37 N HA -0.039 4.701 4.740 -0.000 0.000 0.239 37 N C 0.352 175.773 175.510 -0.149 0.000 1.215 37 N CA 0.021 52.921 53.050 -0.251 0.000 0.882 37 N CB 0.409 38.544 38.487 -0.587 0.000 1.189 37 N HN 0.066 nan 8.380 nan 0.000 0.490 38 T N -0.873 113.684 114.554 0.005 0.000 2.891 38 T HA 0.314 4.664 4.350 -0.000 0.000 0.294 38 T C 1.038 175.802 174.700 0.108 0.000 1.065 38 T CA -0.410 61.752 62.100 0.103 0.000 0.936 38 T CB 1.193 70.270 68.868 0.349 0.000 1.415 38 T HN -0.014 nan 8.240 nan 0.000 0.572 39 V N -0.406 119.570 119.914 0.104 0.000 3.440 39 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 39 V C 0.016 176.133 176.094 0.038 0.000 1.555 39 V CA -0.116 62.225 62.300 0.069 0.000 1.095 39 V CB -0.113 31.742 31.823 0.054 0.000 0.936 39 V HN 0.641 nan 8.190 nan 0.000 0.452 40 L N -1.313 119.926 121.223 0.026 0.000 3.483 40 L HA 0.561 4.901 4.340 -0.000 0.000 0.327 40 L C 1.576 178.403 176.870 -0.073 0.000 1.318 40 L CA 0.540 55.360 54.840 -0.035 0.000 0.979 40 L CB -0.008 42.009 42.059 -0.071 0.000 1.404 40 L HN 0.205 nan 8.230 nan 0.000 0.615 41 E N 0.469 120.662 120.200 -0.012 0.000 2.209 41 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 41 E C -1.340 175.202 176.600 -0.096 0.000 0.993 41 E CA 0.532 56.917 56.400 -0.025 0.000 0.819 41 E CB -1.439 28.309 29.700 0.079 0.000 0.745 41 E HN 0.446 nan 8.360 nan 0.000 0.477 42 P HA -0.105 nan 4.420 nan 0.000 0.295 42 P C -0.721 176.500 177.300 -0.133 0.000 1.300 42 P CA 0.360 63.409 63.100 -0.085 0.000 0.801 42 P CB 0.006 31.674 31.700 -0.053 0.000 1.420 43 E N -0.326 119.811 120.200 -0.104 0.000 2.452 43 E HA 0.127 4.477 4.350 -0.000 0.000 0.261 43 E C -0.179 176.352 176.600 -0.115 0.000 0.987 43 E CA 0.003 56.337 56.400 -0.110 0.000 0.926 43 E CB -0.220 29.439 29.700 -0.067 0.000 0.934 43 E HN 0.287 nan 8.360 nan 0.000 0.452 44 E N -0.434 119.689 120.200 -0.128 0.000 3.016 44 E HA -0.178 4.172 4.350 -0.000 0.000 0.310 44 E C -0.954 175.544 176.600 -0.170 0.000 0.923 44 E CA 0.716 57.045 56.400 -0.118 0.000 1.013 44 E CB -0.994 28.654 29.700 -0.087 0.000 1.490 44 E HN 0.686 nan 8.360 nan 0.000 0.403 45 R N -0.860 119.494 120.500 -0.243 0.000 2.573 45 R HA 0.745 5.085 4.340 -0.000 0.000 0.272 45 R C -2.093 174.039 176.300 -0.280 0.000 1.009 45 R CA -1.838 54.054 56.100 -0.347 0.000 1.059 45 R CB 0.438 30.480 30.300 -0.430 0.000 1.112 45 R HN -0.237 nan 8.270 nan 0.000 0.517 46 P HA -0.096 nan 4.420 nan 0.000 0.272 46 P C -1.240 176.133 177.300 0.122 0.000 1.225 46 P CA 0.275 63.262 63.100 -0.189 0.000 0.800 46 P CB 0.337 31.794 31.700 -0.406 0.000 0.894 47 K N -1.040 119.446 120.400 0.143 0.000 2.625 47 K HA 0.649 4.969 4.320 -0.000 0.000 0.284 47 K C -1.358 175.277 176.600 0.059 0.000 0.984 47 K CA -0.943 55.455 56.287 0.185 0.000 0.865 47 K CB 1.248 33.895 32.500 0.246 0.000 1.468 47 K HN 0.303 nan 8.250 nan 0.000 0.407 48 M N 0.405 119.993 119.600 -0.019 0.000 2.821 48 M HA 0.256 4.736 4.480 -0.000 0.000 0.294 48 M C -0.713 175.555 176.300 -0.053 0.000 1.195 48 M CA -0.532 54.752 55.300 -0.027 0.000 0.784 48 M CB 2.299 34.880 32.600 -0.031 0.000 1.755 48 M HN 0.788 nan 8.290 nan 0.000 0.477 49 Q N -1.066 118.710 119.800 -0.041 0.000 2.189 49 Q HA 0.226 4.566 4.340 -0.000 0.000 0.223 49 Q C 0.913 176.887 176.000 -0.043 0.000 0.828 49 Q CA 0.216 55.994 55.803 -0.041 0.000 0.967 49 Q CB 0.495 29.220 28.738 -0.023 0.000 1.139 49 Q HN 0.727 nan 8.270 nan 0.000 0.497 50 T N 0.207 114.731 114.554 -0.049 0.000 2.978 50 T HA 0.214 4.564 4.350 -0.000 0.000 0.262 50 T C 0.552 175.219 174.700 -0.056 0.000 1.063 50 T CA 0.960 63.034 62.100 -0.044 0.000 1.140 50 T CB 0.054 68.898 68.868 -0.040 0.000 0.886 50 T HN 0.305 nan 8.240 nan 0.000 0.470 51 L N -2.561 118.613 121.223 -0.082 0.000 2.656 51 L HA 0.684 5.024 4.340 -0.000 0.000 0.252 51 L C -0.966 175.797 176.870 -0.179 0.000 1.129 51 L CA -0.978 53.798 54.840 -0.107 0.000 0.962 51 L CB 1.001 43.000 42.059 -0.101 0.000 1.565 51 L HN -0.476 nan 8.230 nan 0.000 0.389 52 E N 0.123 120.157 120.200 -0.277 0.000 2.370 52 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 52 E C 1.261 177.295 176.600 -0.943 0.000 1.057 52 E CA 0.486 56.559 56.400 -0.545 0.000 1.011 52 E CB 0.362 29.762 29.700 -0.500 0.000 1.132 52 E HN 0.884 nan 8.360 nan 0.000 0.450 53 G N 0.662 109.177 108.800 -0.475 0.000 2.776 53 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.209 53 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.209 53 G C 1.221 176.020 174.900 -0.168 0.000 1.145 53 G CA -0.202 44.701 45.100 -0.330 0.000 0.791 53 G HN 0.334 nan 8.290 nan 0.000 0.530 54 L N -0.147 120.994 121.223 -0.137 0.000 2.549 54 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 54 L C 1.780 178.935 176.870 0.475 0.000 1.158 54 L CA 0.271 55.208 54.840 0.162 0.000 0.842 54 L CB -0.236 41.938 42.059 0.193 0.000 0.952 54 L HN 0.362 nan 8.230 nan 0.000 0.452 55 F N -0.414 119.660 119.950 0.206 0.000 2.664 55 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 55 F C 1.422 177.421 175.800 0.332 0.000 1.164 55 F CA -0.223 57.948 58.000 0.285 0.000 1.472 55 F CB 0.012 39.110 39.000 0.162 0.000 1.108 55 F HN 0.334 nan 8.300 nan 0.000 0.596 56 D N -0.643 119.963 120.400 0.343 0.000 3.099 56 D HA 0.015 4.655 4.640 -0.000 0.000 0.291 56 D C 0.278 176.315 176.300 -0.438 0.000 1.209 56 D CA 0.807 54.848 54.000 0.068 0.000 1.032 56 D CB -0.141 40.668 40.800 0.015 0.000 1.324 56 D HN 0.289 nan 8.370 nan 0.000 0.440 57 D N -0.807 119.316 120.400 -0.463 0.000 3.629 57 D HA 0.179 4.819 4.640 -0.000 0.000 0.306 57 D C -2.302 173.751 176.300 -0.413 0.000 1.431 57 D CA -0.647 52.811 54.000 -0.903 0.000 0.748 57 D CB 0.293 40.527 40.800 -0.943 0.000 1.315 57 D HN -0.021 nan 8.370 nan 0.000 0.667 58 P HA 0.083 nan 4.420 nan 0.000 0.196 58 P C -0.250 177.053 177.300 0.006 0.000 1.130 58 P CA 0.438 63.523 63.100 -0.025 0.000 0.860 58 P CB 0.182 31.928 31.700 0.076 0.000 0.705 59 N N -1.051 117.725 118.700 0.126 0.000 2.419 59 N HA 0.354 5.094 4.740 -0.000 0.000 0.277 59 N C 0.405 176.064 175.510 0.249 0.000 1.006 59 N CA -0.114 53.023 53.050 0.145 0.000 0.923 59 N CB 1.165 39.737 38.487 0.141 0.000 1.140 59 N HN 0.041 nan 8.380 nan 0.000 0.488 60 A N 3.292 126.222 122.820 0.183 0.000 1.835 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 60 A C 2.134 179.855 177.584 0.228 0.000 1.199 60 A CA 2.308 54.469 52.037 0.206 0.000 0.615 60 A CB -1.430 17.653 19.000 0.139 0.000 0.838 60 A HN 0.919 nan 8.150 nan 0.000 0.444 61 V N -0.760 119.246 119.914 0.155 0.000 2.370 61 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 61 V C 2.270 178.463 176.094 0.165 0.000 1.068 61 V CA 3.078 65.455 62.300 0.129 0.000 1.061 61 V CB -2.411 29.462 31.823 0.083 0.000 0.656 61 V HN 0.636 nan 8.190 nan 0.000 0.455 62 T N -2.462 112.219 114.554 0.210 0.000 2.699 62 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 62 T C 1.458 176.282 174.700 0.206 0.000 1.036 62 T CA 1.995 64.205 62.100 0.184 0.000 1.147 62 T CB -0.726 68.263 68.868 0.202 0.000 0.862 62 T HN 0.667 nan 8.240 nan 0.000 0.446 63 W N 1.998 123.336 121.300 0.064 0.000 2.353 63 W HA 0.212 4.872 4.660 -0.000 0.000 0.319 63 W C 3.038 179.560 176.519 0.005 0.000 1.207 63 W CA 0.712 58.084 57.345 0.045 0.000 1.291 63 W CB -1.356 28.136 29.460 0.053 0.000 1.159 63 W HN 0.328 nan 8.180 nan 0.000 0.478 64 A N 0.426 123.401 122.820 0.259 0.000 1.870 64 A HA -0.372 3.948 4.320 -0.000 0.000 0.219 64 A C 1.951 179.580 177.584 0.075 0.000 1.286 64 A CA 3.181 55.293 52.037 0.125 0.000 0.682 64 A CB -1.300 17.751 19.000 0.084 0.000 0.844 64 A HN 0.323 nan 8.150 nan 0.000 0.460 65 M N -1.578 118.053 119.600 0.051 0.000 2.108 65 M HA -0.230 4.250 4.480 -0.000 0.000 0.257 65 M C 2.217 178.517 176.300 -0.001 0.000 1.071 65 M CA 2.284 57.588 55.300 0.008 0.000 1.093 65 M CB -0.352 32.242 32.600 -0.011 0.000 1.345 65 M HN 0.378 nan 8.290 nan 0.000 0.403 66 K N 0.678 121.077 120.400 -0.000 0.000 2.063 66 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 66 K C 1.652 178.235 176.600 -0.029 0.000 1.048 66 K CA 1.674 57.935 56.287 -0.043 0.000 0.928 66 K CB -0.120 32.314 32.500 -0.111 0.000 0.713 66 K HN 0.421 nan 8.250 nan 0.000 0.442 67 E N -0.536 119.669 120.200 0.009 0.000 2.072 67 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 67 E C 1.730 178.350 176.600 0.035 0.000 0.982 67 E CA 0.926 57.341 56.400 0.025 0.000 0.803 67 E CB -0.050 29.689 29.700 0.065 0.000 0.755 67 E HN 0.073 nan 8.360 nan 0.000 0.453 68 L N 0.799 122.045 121.223 0.040 0.000 2.201 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 68 L C 2.249 179.146 176.870 0.045 0.000 1.105 68 L CA 1.077 55.950 54.840 0.055 0.000 0.775 68 L CB -0.591 41.483 42.059 0.025 0.000 0.913 68 L HN 0.174 nan 8.230 nan 0.000 0.440 69 L N -0.692 120.538 121.223 0.013 0.000 2.261 69 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 69 L C 1.044 177.923 176.870 0.014 0.000 1.114 69 L CA 1.007 55.848 54.840 0.002 0.000 0.777 69 L CB -0.210 41.836 42.059 -0.022 0.000 0.910 69 L HN 0.483 nan 8.230 nan 0.000 0.440 70 T N -3.622 110.943 114.554 0.020 0.000 2.945 70 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 70 T C 0.607 175.330 174.700 0.038 0.000 1.025 70 T CA -0.259 61.852 62.100 0.019 0.000 1.039 70 T CB 1.556 70.428 68.868 0.006 0.000 1.068 70 T HN 0.108 nan 8.240 nan 0.000 0.497 71 G N 1.138 109.956 108.800 0.029 0.000 3.197 71 G HA2 0.237 4.197 3.960 -0.000 0.000 0.257 71 G HA3 0.237 4.197 3.960 -0.000 0.000 0.257 71 G C 0.918 175.831 174.900 0.022 0.000 0.835 71 G CA -0.671 44.446 45.100 0.029 0.000 2.001 71 G HN 0.596 nan 8.290 nan 0.000 0.625 72 R N -0.141 120.379 120.500 0.033 0.000 2.140 72 R HA 0.185 4.525 4.340 -0.000 0.000 0.200 72 R C 0.457 176.777 176.300 0.033 0.000 1.069 72 R CA 0.143 56.260 56.100 0.028 0.000 1.088 72 R CB -0.389 29.929 30.300 0.031 0.000 1.012 72 R HN 0.342 nan 8.270 nan 0.000 0.500 73 L N 0.862 122.121 121.223 0.060 0.000 2.399 73 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 73 L C 0.119 177.023 176.870 0.057 0.000 1.089 73 L CA -0.741 54.143 54.840 0.074 0.000 0.802 73 L CB 0.967 43.098 42.059 0.120 0.000 1.180 73 L HN -0.320 nan 8.230 nan 0.000 0.454 74 V N 0.925 120.851 119.914 0.020 0.000 2.735 74 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 74 V C -0.891 175.172 176.094 -0.053 0.000 1.061 74 V CA -0.508 61.704 62.300 -0.147 0.000 0.913 74 V CB 1.658 33.396 31.823 -0.142 0.000 1.005 74 V HN 0.606 nan 8.190 nan 0.000 0.428 75 F N 1.015 120.973 119.950 0.014 0.000 2.561 75 F HA 1.011 5.538 4.527 -0.000 0.000 0.313 75 F C 0.064 175.873 175.800 0.016 0.000 1.126 75 F CA -0.887 57.122 58.000 0.016 0.000 0.918 75 F CB 1.884 40.897 39.000 0.021 0.000 1.199 75 F HN 0.724 nan 8.300 nan 0.000 0.444 76 G N 1.730 110.611 108.800 0.135 0.000 2.692 76 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 76 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 76 G C -0.352 174.601 174.900 0.088 0.000 1.423 76 G CA -0.765 44.384 45.100 0.082 0.000 0.843 76 G HN 0.592 nan 8.290 nan 0.000 0.486 77 E N -0.290 119.952 120.200 0.070 0.000 2.033 77 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 77 E C 0.460 177.085 176.600 0.041 0.000 1.011 77 E CA 1.500 57.933 56.400 0.055 0.000 0.815 77 E CB 0.168 29.893 29.700 0.042 0.000 0.755 77 E HN 0.370 nan 8.360 nan 0.000 0.451 78 N N -0.157 118.560 118.700 0.029 0.000 2.750 78 N HA 0.066 4.806 4.740 -0.000 0.000 0.253 78 N C -0.081 175.437 175.510 0.014 0.000 1.408 78 N CA -0.037 53.026 53.050 0.021 0.000 0.780 78 N CB 0.576 39.073 38.487 0.016 0.000 1.191 78 N HN -0.081 nan 8.380 nan 0.000 0.511 79 L N 1.429 122.662 121.223 0.016 0.000 2.071 79 L HA 0.407 4.747 4.340 -0.000 0.000 0.201 79 L C -0.153 176.719 176.870 0.004 0.000 1.076 79 L CA 1.403 56.246 54.840 0.005 0.000 0.755 79 L CB 0.218 42.279 42.059 0.005 0.000 0.915 79 L HN 0.216 nan 8.230 nan 0.000 0.445 80 V N -0.356 119.565 119.914 0.010 0.000 2.709 80 V HA 0.394 4.514 4.120 -0.000 0.000 0.308 80 V C -2.291 173.810 176.094 0.012 0.000 1.062 80 V CA -1.673 60.632 62.300 0.008 0.000 0.901 80 V CB 1.097 32.924 31.823 0.007 0.000 1.003 80 V HN 0.087 nan 8.190 nan 0.000 0.425 81 P HA 0.039 nan 4.420 nan 0.000 0.256 81 P C 0.918 178.227 177.300 0.014 0.000 1.173 81 P CA 0.326 63.432 63.100 0.011 0.000 0.768 81 P CB 0.403 32.108 31.700 0.009 0.000 0.758 82 E N 2.577 122.787 120.200 0.016 0.000 2.351 82 E HA -0.359 3.991 4.350 -0.000 0.000 0.249 82 E C 1.355 177.968 176.600 0.022 0.000 1.062 82 E CA 1.956 58.367 56.400 0.019 0.000 1.066 82 E CB -0.965 28.745 29.700 0.018 0.000 0.955 82 E HN 0.601 nan 8.360 nan 0.000 0.504 83 D N 0.294 120.706 120.400 0.020 0.000 2.117 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 83 D C 2.162 178.475 176.300 0.022 0.000 0.982 83 D CA 0.782 54.795 54.000 0.022 0.000 0.828 83 D CB -0.091 40.720 40.800 0.019 0.000 0.967 83 D HN 0.079 nan 8.370 nan 0.000 0.464 84 R N 0.318 120.828 120.500 0.016 0.000 2.139 84 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 84 R C 2.601 178.907 176.300 0.009 0.000 1.145 84 R CA 0.746 56.854 56.100 0.012 0.000 0.976 84 R CB -0.382 29.923 30.300 0.009 0.000 0.866 84 R HN 0.259 nan 8.270 nan 0.000 0.449 85 L N 1.237 122.466 121.223 0.010 0.000 1.990 85 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 85 L C 2.399 179.260 176.870 -0.015 0.000 1.072 85 L CA 1.861 56.700 54.840 -0.001 0.000 0.755 85 L CB -0.343 41.723 42.059 0.010 0.000 0.889 85 L HN 0.331 nan 8.230 nan 0.000 0.432 86 Q N -0.289 119.529 119.800 0.029 0.000 2.224 86 Q HA -0.279 4.061 4.340 -0.000 0.000 0.203 86 Q C 2.057 178.091 176.000 0.057 0.000 0.970 86 Q CA 1.705 57.556 55.803 0.080 0.000 0.865 86 Q CB -0.388 28.435 28.738 0.142 0.000 0.922 86 Q HN 0.580 nan 8.270 nan 0.000 0.445 87 K N 1.277 121.697 120.400 0.033 0.000 2.001 87 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 87 K C 2.027 178.634 176.600 0.012 0.000 1.048 87 K CA 1.234 57.540 56.287 0.031 0.000 0.932 87 K CB 0.132 32.646 32.500 0.023 0.000 0.715 87 K HN 0.101 nan 8.250 nan 0.000 0.437 88 E N 0.459 120.656 120.200 -0.005 0.000 2.110 88 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 88 E C 2.000 178.596 176.600 -0.007 0.000 0.988 88 E CA 1.300 57.697 56.400 -0.004 0.000 0.804 88 E CB -0.131 29.568 29.700 -0.002 0.000 0.745 88 E HN 0.361 nan 8.360 nan 0.000 0.458 89 M N 1.040 120.584 119.600 -0.093 0.000 2.108 89 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 89 M C 1.782 178.046 176.300 -0.059 0.000 1.066 89 M CA 1.640 56.816 55.300 -0.207 0.000 1.107 89 M CB 0.063 32.153 32.600 -0.851 0.000 1.356 89 M HN -0.065 nan 8.290 nan 0.000 0.406 90 E N -0.796 119.394 120.200 -0.016 0.000 2.110 90 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 90 E C 2.076 178.738 176.600 0.104 0.000 0.988 90 E CA 1.253 57.738 56.400 0.140 0.000 0.804 90 E CB -0.249 29.544 29.700 0.156 0.000 0.745 90 E HN 0.430 nan 8.360 nan 0.000 0.458 91 R N 0.589 121.124 120.500 0.058 0.000 2.083 91 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 91 R C 1.854 178.150 176.300 -0.007 0.000 1.137 91 R CA 1.292 57.407 56.100 0.025 0.000 0.951 91 R CB -0.176 30.129 30.300 0.007 0.000 0.851 91 R HN 0.213 nan 8.270 nan 0.000 0.434 92 L N -0.257 120.953 121.223 -0.022 0.000 2.558 92 L HA 0.071 4.411 4.340 -0.000 0.000 0.225 92 L C -0.166 176.436 176.870 -0.447 0.000 1.128 92 L CA 0.126 54.824 54.840 -0.238 0.000 0.868 92 L CB 0.233 42.087 42.059 -0.342 0.000 1.006 92 L HN 0.130 nan 8.230 nan 0.000 0.454 93 Y N -0.703 119.591 120.300 -0.011 0.000 2.349 93 Y HA 0.396 4.946 4.550 -0.000 0.000 0.324 93 Y C -1.995 173.925 175.900 0.033 0.000 1.005 93 Y CA -2.709 55.397 58.100 0.010 0.000 1.240 93 Y CB 0.505 38.969 38.460 0.007 0.000 1.117 93 Y HN -0.111 nan 8.280 nan 0.000 0.463 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.155 63.100 0.092 0.000 0.800 94 P CB 0.000 31.736 31.700 0.060 0.000 0.726