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 3hk4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTIAEIAKD FTELLKQGDN AGAAEKYNAD DIASYEAXEG PXAVSHGKEA DATA SEQUENCE LRQKSQWWQE NHEVHGGSVE GPYVNGDQFA LRFKFDVTPK ATGERVTXDE DATA SEQUENCE VGLYTVKNGK ITEERFYY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.915 174.900 0.025 0.000 0.946 0 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 I N 1.070 121.626 120.570 -0.024 0.000 2.226 3 I HA -0.054 4.117 4.170 0.001 0.000 0.245 3 I C 3.112 179.163 176.117 -0.110 0.000 1.100 3 I CA 2.127 63.405 61.300 -0.037 0.000 1.374 3 I CB -2.022 35.986 38.000 0.014 0.000 1.057 3 I HN 0.940 nan 8.210 nan 0.000 0.413 4 A N 0.609 123.376 122.820 -0.088 0.000 1.908 4 A HA -0.226 4.094 4.320 0.001 0.000 0.218 4 A C 2.284 179.773 177.584 -0.159 0.000 1.181 4 A CA 1.737 53.701 52.037 -0.122 0.000 0.627 4 A CB -0.618 18.336 19.000 -0.076 0.000 0.818 4 A HN 0.485 nan 8.150 nan 0.000 0.445 5 E N -0.372 119.760 120.200 -0.113 0.000 2.031 5 E HA -0.149 4.201 4.350 0.001 0.000 0.193 5 E C 1.943 178.460 176.600 -0.139 0.000 0.994 5 E CA 1.286 57.630 56.400 -0.094 0.000 0.800 5 E CB -0.306 29.372 29.700 -0.038 0.000 0.752 5 E HN 0.685 nan 8.360 nan 0.000 0.447 6 I N 1.210 121.672 120.570 -0.180 0.000 2.163 6 I HA -0.319 3.852 4.170 0.001 0.000 0.243 6 I C 2.583 178.355 176.117 -0.574 0.000 1.085 6 I CA 1.111 62.200 61.300 -0.353 0.000 1.347 6 I CB -0.382 37.428 38.000 -0.316 0.000 1.044 6 I HN 0.110 nan 8.210 nan 0.000 0.408 7 A N 0.609 123.025 122.820 -0.674 0.000 1.908 7 A HA -0.285 4.036 4.320 0.001 0.000 0.218 7 A C 2.411 179.624 177.584 -0.619 0.000 1.181 7 A CA 2.111 53.469 52.037 -1.133 0.000 0.627 7 A CB -0.581 17.788 19.000 -1.051 0.000 0.818 7 A HN 0.390 nan 8.150 nan 0.000 0.445 8 K N -0.662 119.521 120.400 -0.361 0.000 2.057 8 K HA -0.219 4.101 4.320 0.001 0.000 0.206 8 K C 1.786 178.303 176.600 -0.139 0.000 1.050 8 K CA 1.779 57.938 56.287 -0.213 0.000 0.935 8 K CB -0.240 32.170 32.500 -0.150 0.000 0.715 8 K HN 0.411 nan 8.250 nan 0.000 0.439 9 D N 0.023 120.359 120.400 -0.108 0.000 2.084 9 D HA -0.196 4.444 4.640 0.001 0.000 0.194 9 D C 1.792 178.117 176.300 0.041 0.000 0.990 9 D CA 1.086 55.093 54.000 0.012 0.000 0.826 9 D CB -0.252 40.631 40.800 0.139 0.000 0.971 9 D HN 0.241 nan 8.370 nan 0.000 0.453 10 F N 0.791 120.608 119.950 -0.221 0.000 2.120 10 F HA -0.216 4.312 4.527 0.000 0.000 0.300 10 F C 2.318 178.054 175.800 -0.107 0.000 1.095 10 F CA 2.000 59.899 58.000 -0.168 0.000 1.249 10 F CB -0.614 38.150 39.000 -0.395 0.000 0.995 10 F HN -0.052 nan 8.300 nan 0.000 0.480 11 T N -0.090 114.444 114.554 -0.035 0.000 2.746 11 T HA -0.188 4.162 4.350 0.001 0.000 0.267 11 T C 1.725 176.368 174.700 -0.094 0.000 1.039 11 T CA 1.735 63.795 62.100 -0.068 0.000 1.142 11 T CB -0.341 68.480 68.868 -0.079 0.000 0.866 11 T HN 0.388 nan 8.240 nan 0.000 0.444 12 E N 0.749 120.901 120.200 -0.079 0.000 2.077 12 E HA -0.052 4.299 4.350 0.001 0.000 0.193 12 E C 2.236 178.797 176.600 -0.064 0.000 0.989 12 E CA 0.809 57.173 56.400 -0.060 0.000 0.800 12 E CB -0.303 29.372 29.700 -0.042 0.000 0.746 12 E HN 0.399 nan 8.360 nan 0.000 0.452 13 L N 0.715 121.891 121.223 -0.080 0.000 2.046 13 L HA -0.223 4.118 4.340 0.001 0.000 0.208 13 L C 2.452 179.242 176.870 -0.135 0.000 1.077 13 L CA 0.965 55.750 54.840 -0.092 0.000 0.747 13 L CB -0.388 41.626 42.059 -0.075 0.000 0.896 13 L HN 0.194 nan 8.230 nan 0.000 0.432 14 L N -0.498 120.599 121.223 -0.210 0.000 2.017 14 L HA -0.228 4.113 4.340 0.001 0.000 0.208 14 L C 2.634 179.469 176.870 -0.059 0.000 1.073 14 L CA 1.433 56.179 54.840 -0.156 0.000 0.745 14 L CB -0.597 41.381 42.059 -0.135 0.000 0.894 14 L HN 0.232 nan 8.230 nan 0.000 0.432 15 K N 0.088 120.463 120.400 -0.041 0.000 2.103 15 K HA -0.234 4.086 4.320 0.001 0.000 0.207 15 K C 2.029 178.619 176.600 -0.017 0.000 1.048 15 K CA 1.495 57.775 56.287 -0.013 0.000 0.930 15 K CB -0.164 32.326 32.500 -0.017 0.000 0.716 15 K HN 0.411 nan 8.250 nan 0.000 0.444 16 Q N -0.840 118.941 119.800 -0.031 0.000 2.472 16 Q HA -0.003 4.337 4.340 0.001 0.000 0.208 16 Q C 0.908 176.891 176.000 -0.027 0.000 0.958 16 Q CA 0.654 56.442 55.803 -0.025 0.000 0.932 16 Q CB 0.499 29.221 28.738 -0.027 0.000 1.007 16 Q HN 0.572 nan 8.270 nan 0.000 0.508 17 G N 1.331 110.108 108.800 -0.038 0.000 2.157 17 G HA2 -0.232 3.728 3.960 0.001 0.000 0.239 17 G HA3 -0.232 3.728 3.960 0.001 0.000 0.239 17 G C -0.045 174.825 174.900 -0.050 0.000 0.982 17 G CA 0.169 45.244 45.100 -0.042 0.000 0.650 17 G HN 0.349 nan 8.290 nan 0.000 0.527 18 D N 0.898 121.263 120.400 -0.057 0.000 2.896 18 D HA 0.239 4.879 4.640 0.001 0.000 0.240 18 D C 1.685 177.940 176.300 -0.074 0.000 1.193 18 D CA -0.295 53.674 54.000 -0.053 0.000 0.983 18 D CB -0.803 39.973 40.800 -0.041 0.000 1.074 18 D HN 0.456 nan 8.370 nan 0.000 0.496 19 N N 0.487 119.139 118.700 -0.079 0.000 2.120 19 N HA -0.182 4.559 4.740 0.001 0.000 0.188 19 N C 1.562 177.045 175.510 -0.044 0.000 1.024 19 N CA 1.177 54.170 53.050 -0.094 0.000 0.852 19 N CB 0.161 38.589 38.487 -0.099 0.000 1.003 19 N HN 0.334 nan 8.380 nan 0.000 0.424 20 A N 1.074 123.882 122.820 -0.021 0.000 1.969 20 A HA 0.011 4.331 4.320 0.001 0.000 0.218 20 A C 2.366 179.957 177.584 0.012 0.000 1.169 20 A CA 1.721 53.762 52.037 0.006 0.000 0.635 20 A CB -0.934 18.071 19.000 0.008 0.000 0.810 20 A HN 0.380 nan 8.150 nan 0.000 0.445 21 G N -0.580 108.218 108.800 -0.005 0.000 2.394 21 G HA2 0.080 4.041 3.960 0.001 0.000 0.215 21 G HA3 0.080 4.041 3.960 0.001 0.000 0.215 21 G C 1.721 176.633 174.900 0.020 0.000 1.165 21 G CA 1.203 46.302 45.100 -0.003 0.000 0.784 21 G HN 0.726 nan 8.290 nan 0.000 0.535 22 A N 1.234 124.068 122.820 0.022 0.000 1.902 22 A HA 0.271 4.591 4.320 0.001 0.000 0.217 22 A C 2.802 180.563 177.584 0.296 0.000 1.181 22 A CA 2.240 54.351 52.037 0.123 0.000 0.623 22 A CB -0.775 18.081 19.000 -0.240 0.000 0.818 22 A HN 0.717 nan 8.150 nan 0.000 0.443 23 A N -0.573 122.362 122.820 0.192 0.000 1.877 23 A HA -0.176 4.144 4.320 0.001 0.000 0.216 23 A C 2.105 179.785 177.584 0.160 0.000 1.186 23 A CA 1.816 53.990 52.037 0.228 0.000 0.620 23 A CB -0.494 18.595 19.000 0.148 0.000 0.822 23 A HN 0.499 nan 8.150 nan 0.000 0.443 24 E N 0.257 120.508 120.200 0.086 0.000 2.110 24 E HA -0.212 4.138 4.350 0.001 0.000 0.193 24 E C 2.003 178.603 176.600 -0.000 0.000 0.988 24 E CA 1.591 58.016 56.400 0.040 0.000 0.804 24 E CB -0.213 29.497 29.700 0.016 0.000 0.745 24 E HN 0.653 nan 8.360 nan 0.000 0.458 25 K N -1.166 119.204 120.400 -0.050 0.000 2.097 25 K HA -0.140 4.180 4.320 0.001 0.000 0.205 25 K C 1.419 177.831 176.600 -0.314 0.000 1.050 25 K CA 1.237 57.368 56.287 -0.260 0.000 0.938 25 K CB 0.020 32.232 32.500 -0.480 0.000 0.718 25 K HN 0.108 nan 8.250 nan 0.000 0.442 26 Y N -0.125 120.258 120.300 0.137 0.000 2.430 26 Y HA 0.225 4.776 4.550 0.001 0.000 0.254 26 Y C 0.033 175.992 175.900 0.099 0.000 1.088 26 Y CA -0.713 57.462 58.100 0.125 0.000 1.267 26 Y CB 0.313 38.881 38.460 0.181 0.000 1.204 26 Y HN -0.081 nan 8.280 nan 0.000 0.515 27 N N 1.458 120.303 118.700 0.242 0.000 2.513 27 N HA 0.305 5.045 4.740 0.001 0.000 0.268 27 N C 0.031 175.613 175.510 0.120 0.000 1.180 27 N CA 0.110 53.265 53.050 0.175 0.000 0.948 27 N CB 0.951 39.535 38.487 0.161 0.000 1.083 27 N HN 0.169 nan 8.380 nan 0.000 0.455 28 A N 1.277 124.157 122.820 0.100 0.000 2.386 28 A HA 0.103 4.423 4.320 0.001 0.000 0.248 28 A C 0.809 178.432 177.584 0.066 0.000 1.082 28 A CA -0.381 51.702 52.037 0.076 0.000 0.789 28 A CB 0.275 19.316 19.000 0.068 0.000 1.025 28 A HN 0.621 nan 8.150 nan 0.000 0.490 29 D N 0.466 120.898 120.400 0.054 0.000 2.182 29 D HA -0.129 4.512 4.640 0.001 0.000 0.201 29 D C 0.590 176.920 176.300 0.051 0.000 0.986 29 D CA 1.917 55.946 54.000 0.048 0.000 0.847 29 D CB 0.029 40.852 40.800 0.038 0.000 0.942 29 D HN 0.732 nan 8.370 nan 0.000 0.467 30 D N -0.014 120.420 120.400 0.055 0.000 2.615 30 D HA 0.014 4.654 4.640 0.001 0.000 0.236 30 D C 0.707 177.054 176.300 0.078 0.000 1.233 30 D CA -0.572 53.469 54.000 0.068 0.000 0.829 30 D CB -0.818 40.019 40.800 0.062 0.000 1.024 30 D HN 0.199 nan 8.370 nan 0.000 0.490 31 I N 0.981 121.586 120.570 0.059 0.000 2.826 31 I HA 0.120 4.291 4.170 0.001 0.000 0.295 31 I C -0.152 175.952 176.117 -0.023 0.000 1.213 31 I CA -0.036 61.287 61.300 0.039 0.000 1.436 31 I CB 0.507 38.538 38.000 0.052 0.000 1.348 31 I HN 0.160 nan 8.210 nan 0.000 0.570 32 A N 6.156 128.932 122.820 -0.074 0.000 2.292 32 A HA 0.568 4.888 4.320 0.001 0.000 0.319 32 A C -0.387 176.965 177.584 -0.388 0.000 1.206 32 A CA -0.387 51.435 52.037 -0.358 0.000 0.835 32 A CB 1.177 20.049 19.000 -0.214 0.000 1.164 32 A HN 0.675 nan 8.150 nan 0.000 0.505 33 S N 1.519 116.878 115.700 -0.568 0.000 2.519 33 S HA 0.684 5.155 4.470 0.001 0.000 0.309 33 S C -1.684 172.620 174.600 -0.493 0.000 1.100 33 S CA -0.314 57.691 58.200 -0.325 0.000 1.059 33 S CB 0.308 63.443 63.200 -0.109 0.000 1.008 33 S HN 0.471 nan 8.310 nan 0.000 0.478 34 Y N 2.823 123.065 120.300 -0.096 0.000 2.376 34 Y HA 0.394 4.945 4.550 0.001 0.000 0.326 34 Y C 0.457 176.360 175.900 0.006 0.000 0.970 34 Y CA -0.907 57.138 58.100 -0.091 0.000 1.248 34 Y CB 1.019 39.379 38.460 -0.167 0.000 1.117 34 Y HN 0.524 nan 8.280 nan 0.000 0.476 35 E N 1.726 122.018 120.200 0.155 0.000 2.373 35 E HA 0.473 4.824 4.350 0.001 0.000 0.263 35 E C 0.088 176.734 176.600 0.076 0.000 1.073 35 E CA -0.276 56.214 56.400 0.150 0.000 0.894 35 E CB 1.402 31.138 29.700 0.060 0.000 1.008 35 E HN 0.711 nan 8.360 nan 0.000 0.420 39 G N 0.520 109.326 108.800 0.010 0.000 2.353 39 G HA2 0.543 4.504 3.960 0.001 0.000 0.308 39 G HA3 0.543 4.504 3.960 0.001 0.000 0.308 39 G C -3.013 171.886 174.900 -0.002 0.000 1.418 39 G CA 0.148 45.249 45.100 0.002 0.000 0.966 39 G HN 0.941 nan 8.290 nan 0.000 0.638 43 V N 1.471 121.331 119.914 -0.091 0.000 2.384 43 V HA 0.727 4.848 4.120 0.001 0.000 0.287 43 V C -0.008 175.930 176.094 -0.260 0.000 1.020 43 V CA -0.044 62.127 62.300 -0.216 0.000 0.850 43 V CB 1.397 33.160 31.823 -0.101 0.000 0.987 43 V HN 0.461 nan 8.190 nan 0.000 0.436 44 S N 4.096 119.537 115.700 -0.433 0.000 2.526 44 S HA 0.659 5.129 4.470 0.001 0.000 0.293 44 S C -1.182 173.108 174.600 -0.516 0.000 1.092 44 S CA -0.603 57.406 58.200 -0.318 0.000 0.980 44 S CB 1.079 64.166 63.200 -0.187 0.000 1.048 44 S HN 0.806 nan 8.310 nan 0.000 0.483 45 H N 1.449 120.453 119.070 -0.111 0.000 2.589 45 H HA 0.607 5.164 4.556 0.001 0.000 0.351 45 H C 0.298 175.602 175.328 -0.041 0.000 1.074 45 H CA 0.110 56.108 56.048 -0.082 0.000 1.203 45 H CB 1.410 31.132 29.762 -0.066 0.000 1.558 45 H HN 1.173 nan 8.280 nan 0.000 0.522 46 G N 2.023 110.868 108.800 0.075 0.000 2.742 46 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 46 G HA3 -0.185 3.776 3.960 0.001 0.000 0.686 46 G C 0.442 175.366 174.900 0.039 0.000 1.220 46 G CA -0.170 44.964 45.100 0.056 0.000 0.783 46 G HN 0.627 nan 8.290 nan 0.000 0.646 47 K N 0.168 120.595 120.400 0.045 0.000 2.025 47 K HA -0.019 4.301 4.320 0.001 0.000 0.207 47 K C 2.090 178.718 176.600 0.047 0.000 1.049 47 K CA 1.780 58.097 56.287 0.051 0.000 0.933 47 K CB -0.079 32.454 32.500 0.055 0.000 0.714 47 K HN 0.588 nan 8.250 nan 0.000 0.438 48 E N -0.244 119.980 120.200 0.041 0.000 2.150 48 E HA -0.148 4.202 4.350 0.001 0.000 0.193 48 E C 1.710 178.333 176.600 0.039 0.000 0.985 48 E CA 0.819 57.242 56.400 0.039 0.000 0.814 48 E CB -0.042 29.678 29.700 0.033 0.000 0.752 48 E HN 0.434 nan 8.360 nan 0.000 0.466 49 A N 0.884 123.723 122.820 0.033 0.000 1.902 49 A HA -0.175 4.145 4.320 0.001 0.000 0.217 49 A C 2.086 179.686 177.584 0.027 0.000 1.181 49 A CA 1.128 53.180 52.037 0.025 0.000 0.623 49 A CB -0.561 18.447 19.000 0.014 0.000 0.818 49 A HN 0.359 nan 8.150 nan 0.000 0.443 50 L N -0.299 120.942 121.223 0.029 0.000 2.141 50 L HA -0.046 4.294 4.340 0.001 0.000 0.209 50 L C 2.432 179.337 176.870 0.059 0.000 1.094 50 L CA 2.034 56.897 54.840 0.037 0.000 0.763 50 L CB -0.564 41.522 42.059 0.045 0.000 0.908 50 L HN 0.479 nan 8.230 nan 0.000 0.437 51 R N -1.016 119.520 120.500 0.061 0.000 2.096 51 R HA -0.197 4.143 4.340 0.001 0.000 0.235 51 R C 2.195 178.546 176.300 0.084 0.000 1.127 51 R CA 1.825 57.965 56.100 0.067 0.000 0.968 51 R CB -0.109 30.225 30.300 0.057 0.000 0.861 51 R HN 0.514 nan 8.270 nan 0.000 0.440 52 Q N 0.085 119.934 119.800 0.082 0.000 2.046 52 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 52 Q C 2.075 178.173 176.000 0.163 0.000 0.975 52 Q CA 1.759 57.626 55.803 0.107 0.000 0.836 52 Q CB -0.073 28.712 28.738 0.078 0.000 0.896 52 Q HN 0.241 nan 8.270 nan 0.000 0.428 53 K N 0.328 120.806 120.400 0.129 0.000 2.063 53 K HA -0.152 4.169 4.320 0.001 0.000 0.208 53 K C 2.091 178.862 176.600 0.285 0.000 1.048 53 K CA 1.641 58.032 56.287 0.173 0.000 0.928 53 K CB 0.010 32.551 32.500 0.068 0.000 0.713 53 K HN 0.028 nan 8.250 nan 0.000 0.442 54 S N 0.664 116.472 115.700 0.180 0.000 2.368 54 S HA -0.171 4.300 4.470 0.001 0.000 0.224 54 S C 1.857 176.595 174.600 0.229 0.000 1.029 54 S CA 1.330 59.630 58.200 0.166 0.000 0.988 54 S CB -0.276 62.966 63.200 0.071 0.000 0.838 54 S HN 0.354 nan 8.310 nan 0.000 0.462 55 Q N 0.459 120.374 119.800 0.191 0.000 2.119 55 Q HA -0.110 4.230 4.340 0.001 0.000 0.201 55 Q C 1.662 177.774 176.000 0.187 0.000 0.972 55 Q CA 1.612 57.510 55.803 0.157 0.000 0.847 55 Q CB -0.564 28.244 28.738 0.117 0.000 0.903 55 Q HN 0.696 nan 8.270 nan 0.000 0.433 56 W N -0.642 120.721 121.300 0.105 0.000 2.333 56 W HA -0.239 4.421 4.660 0.000 0.000 0.316 56 W C 1.746 178.354 176.519 0.148 0.000 1.215 56 W CA 1.913 59.317 57.345 0.099 0.000 1.278 56 W CB -0.829 28.687 29.460 0.093 0.000 1.154 56 W HN 0.348 nan 8.180 nan 0.000 0.486 57 W N 1.257 122.737 121.300 0.300 0.000 2.335 57 W HA -0.287 4.373 4.660 0.000 0.000 0.311 57 W C 2.505 179.021 176.519 -0.005 0.000 1.213 57 W CA 2.450 59.891 57.345 0.159 0.000 1.274 57 W CB -0.620 28.943 29.460 0.172 0.000 1.148 57 W HN -0.097 nan 8.180 nan 0.000 0.498 58 Q N 0.168 120.113 119.800 0.242 0.000 2.084 58 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 58 Q C 1.889 177.789 176.000 -0.167 0.000 0.978 58 Q CA 1.740 57.588 55.803 0.074 0.000 0.844 58 Q CB -0.737 28.067 28.738 0.112 0.000 0.898 58 Q HN 0.493 nan 8.270 nan 0.000 0.426 59 E N 0.198 120.258 120.200 -0.233 0.000 2.338 59 E HA -0.056 4.295 4.350 0.001 0.000 0.197 59 E C 0.930 177.243 176.600 -0.477 0.000 1.007 59 E CA 0.390 56.604 56.400 -0.310 0.000 0.849 59 E CB 0.062 29.587 29.700 -0.293 0.000 0.774 59 E HN 0.388 nan 8.360 nan 0.000 0.506 60 N N 0.115 118.383 118.700 -0.720 0.000 2.187 60 N HA 0.043 4.784 4.740 0.001 0.000 0.212 60 N C -0.553 174.268 175.510 -1.148 0.000 1.152 60 N CA 0.169 52.653 53.050 -0.944 0.000 0.872 60 N CB 0.648 38.291 38.487 -1.407 0.000 1.025 60 N HN 0.161 nan 8.380 nan 0.000 0.514 61 H N -0.272 118.359 119.070 -0.730 0.000 2.930 61 H HA 0.237 4.793 4.556 0.000 0.000 0.371 61 H C -1.035 174.009 175.328 -0.473 0.000 1.169 61 H CA -0.624 55.013 56.048 -0.684 0.000 1.157 61 H CB 1.915 30.942 29.762 -1.225 0.000 1.789 61 H HN -0.073 nan 8.280 nan 0.000 0.547 62 E N 2.323 122.371 120.200 -0.253 0.000 2.134 62 E HA 0.398 4.748 4.350 0.001 0.000 0.278 62 E C -0.995 175.353 176.600 -0.419 0.000 0.959 62 E CA -0.705 55.517 56.400 -0.296 0.000 0.783 62 E CB 1.031 30.562 29.700 -0.281 0.000 1.095 62 E HN 0.300 nan 8.360 nan 0.000 0.399 63 V N 5.695 125.446 119.914 -0.273 0.000 2.432 63 V HA 0.116 4.237 4.120 0.001 0.000 0.275 63 V C -0.008 175.956 176.094 -0.215 0.000 1.043 63 V CA -0.493 61.721 62.300 -0.144 0.000 0.925 63 V CB 1.105 32.931 31.823 0.004 0.000 0.985 63 V HN 0.696 nan 8.190 nan 0.000 0.466 64 H N 4.592 123.747 119.070 0.142 0.000 2.423 64 H HA 0.450 5.007 4.556 0.001 0.000 0.227 64 H C 0.967 176.370 175.328 0.125 0.000 1.596 64 H CA 0.625 56.737 56.048 0.107 0.000 1.207 64 H CB 0.414 30.233 29.762 0.095 0.000 1.595 64 H HN 0.971 nan 8.280 nan 0.000 0.534 65 G N 0.706 109.614 108.800 0.179 0.000 2.509 65 G HA2 -0.029 3.931 3.960 0.001 0.000 0.256 65 G HA3 -0.029 3.931 3.960 0.001 0.000 0.256 65 G C 0.328 175.348 174.900 0.202 0.000 1.152 65 G CA -0.053 45.142 45.100 0.158 0.000 0.951 65 G HN 1.222 nan 8.290 nan 0.000 0.559 66 G N -2.092 106.828 108.800 0.200 0.000 2.627 66 G HA2 0.468 4.429 3.960 0.001 0.000 0.214 66 G HA3 0.468 4.429 3.960 0.001 0.000 0.214 66 G C 0.141 175.154 174.900 0.188 0.000 1.331 66 G CA 1.044 46.288 45.100 0.240 0.000 0.891 66 G HN 2.973 nan 8.290 nan 0.000 0.539 67 S N -2.245 113.585 115.700 0.216 0.000 2.618 67 S HA 0.810 5.280 4.470 0.001 0.000 0.277 67 S C -0.985 173.723 174.600 0.179 0.000 1.138 67 S CA -0.146 58.149 58.200 0.158 0.000 0.844 67 S CB 2.280 65.548 63.200 0.113 0.000 1.127 67 S HN 1.837 nan 8.310 nan 0.000 0.474 68 V N 1.431 121.405 119.914 0.099 0.000 2.487 68 V HA 0.550 4.670 4.120 0.001 0.000 0.298 68 V C -0.504 175.572 176.094 -0.029 0.000 1.028 68 V CA -0.480 61.825 62.300 0.009 0.000 0.860 68 V CB 1.305 33.137 31.823 0.015 0.000 0.991 68 V HN 0.966 nan 8.190 nan 0.000 0.427 69 E N 2.507 122.678 120.200 -0.049 0.000 2.183 69 E HA 0.773 5.124 4.350 0.001 0.000 0.271 69 E C 0.308 176.890 176.600 -0.030 0.000 0.919 69 E CA 0.028 56.430 56.400 0.004 0.000 0.781 69 E CB 2.274 32.046 29.700 0.120 0.000 1.140 69 E HN 1.036 nan 8.360 nan 0.000 0.402 70 G N 2.893 111.553 108.800 -0.234 0.000 2.293 70 G HA2 -0.058 3.902 3.960 0.001 0.000 0.282 70 G HA3 -0.058 3.902 3.960 0.001 0.000 0.282 70 G C -2.877 171.814 174.900 -0.348 0.000 1.299 70 G CA -1.083 43.694 45.100 -0.539 0.000 1.018 70 G HN 0.433 nan 8.290 nan 0.000 0.478 71 P HA 0.550 nan 4.420 nan 0.000 0.277 71 P C -1.535 175.545 177.300 -0.366 0.000 1.240 71 P CA -0.128 62.847 63.100 -0.208 0.000 0.798 71 P CB 0.597 32.167 31.700 -0.217 0.000 0.979 72 Y N 0.047 120.402 120.300 0.091 0.000 2.334 72 Y HA 0.374 4.925 4.550 0.000 0.000 0.336 72 Y C 0.381 176.339 175.900 0.096 0.000 0.960 72 Y CA -0.730 57.405 58.100 0.058 0.000 1.164 72 Y CB 1.650 40.130 38.460 0.034 0.000 1.155 72 Y HN 0.016 nan 8.280 nan 0.000 0.478 73 V N 3.823 123.836 119.914 0.166 0.000 2.581 73 V HA 0.493 4.613 4.120 0.001 0.000 0.303 73 V C -0.541 175.613 176.094 0.100 0.000 1.041 73 V CA -0.898 61.485 62.300 0.138 0.000 0.907 73 V CB 1.892 33.753 31.823 0.064 0.000 0.994 73 V HN 0.799 nan 8.190 nan 0.000 0.442 74 N N 2.315 121.066 118.700 0.086 0.000 2.542 74 N HA 0.436 5.177 4.740 0.001 0.000 0.288 74 N C 0.111 175.646 175.510 0.041 0.000 1.115 74 N CA 0.712 53.791 53.050 0.049 0.000 0.924 74 N CB 2.079 40.584 38.487 0.031 0.000 1.526 74 N HN 0.995 nan 8.380 nan 0.000 0.515 75 G N 3.982 112.800 108.800 0.031 0.000 2.591 75 G HA2 -0.353 3.608 3.960 0.001 0.000 0.298 75 G HA3 -0.353 3.608 3.960 0.001 0.000 0.298 75 G C 0.248 175.170 174.900 0.036 0.000 1.195 75 G CA 0.863 45.978 45.100 0.025 0.000 0.989 75 G HN 0.762 nan 8.290 nan 0.000 0.551 76 D N 1.630 122.049 120.400 0.031 0.000 2.319 76 D HA 0.202 4.842 4.640 0.001 0.000 0.230 76 D C 0.882 177.212 176.300 0.051 0.000 1.094 76 D CA 0.800 54.822 54.000 0.038 0.000 0.856 76 D CB 0.096 40.909 40.800 0.022 0.000 0.915 76 D HN 0.733 nan 8.370 nan 0.000 0.517 77 Q N -0.354 119.485 119.800 0.064 0.000 2.456 77 Q HA 0.576 4.916 4.340 0.001 0.000 0.283 77 Q C -1.109 174.995 176.000 0.172 0.000 1.084 77 Q CA -1.142 54.695 55.803 0.056 0.000 0.801 77 Q CB 2.470 31.198 28.738 -0.018 0.000 1.434 77 Q HN 0.228 nan 8.270 nan 0.000 0.419 78 F N -1.274 118.702 119.950 0.043 0.000 2.599 78 F HA 0.945 5.472 4.527 0.000 0.000 0.311 78 F C -1.473 174.430 175.800 0.173 0.000 1.076 78 F CA -1.157 56.889 58.000 0.075 0.000 0.937 78 F CB 1.289 40.302 39.000 0.022 0.000 1.282 78 F HN 0.549 nan 8.300 nan 0.000 0.460 79 A N 3.334 126.354 122.820 0.334 0.000 2.374 79 A HA 0.907 5.227 4.320 0.001 0.000 0.317 79 A C -1.608 176.232 177.584 0.427 0.000 1.094 79 A CA -0.888 51.310 52.037 0.268 0.000 0.765 79 A CB 1.442 20.514 19.000 0.120 0.000 1.268 79 A HN 0.888 nan 8.150 nan 0.000 0.438 80 L N 1.341 122.761 121.223 0.328 0.000 2.371 80 L HA 0.657 4.997 4.340 0.001 0.000 0.262 80 L C -0.033 176.793 176.870 -0.074 0.000 1.006 80 L CA -0.920 53.988 54.840 0.114 0.000 0.818 80 L CB 2.013 44.023 42.059 -0.082 0.000 1.354 80 L HN 0.729 nan 8.230 nan 0.000 0.415 81 R N 1.826 122.246 120.500 -0.133 0.000 2.437 81 R HA 0.522 4.863 4.340 0.001 0.000 0.310 81 R C -1.957 174.242 176.300 -0.168 0.000 0.955 81 R CA -0.455 55.612 56.100 -0.056 0.000 0.851 81 R CB 1.193 31.532 30.300 0.064 0.000 1.161 81 R HN 0.364 nan 8.270 nan 0.000 0.446 82 F N 3.134 123.236 119.950 0.253 0.000 2.444 82 F HA 0.451 4.979 4.527 0.001 0.000 0.342 82 F C 0.537 176.498 175.800 0.268 0.000 1.121 82 F CA -0.576 57.609 58.000 0.309 0.000 0.997 82 F CB 1.707 40.949 39.000 0.403 0.000 1.130 82 F HN 0.157 nan 8.300 nan 0.000 0.454 83 K N 5.548 126.206 120.400 0.430 0.000 2.579 83 K HA 0.545 4.866 4.320 0.001 0.000 0.250 83 K C -1.865 174.922 176.600 0.312 0.000 0.952 83 K CA -0.500 55.918 56.287 0.218 0.000 0.857 83 K CB 1.152 33.732 32.500 0.133 0.000 1.123 83 K HN 0.581 nan 8.250 nan 0.000 0.433 84 F N -0.139 119.900 119.950 0.148 0.000 2.619 84 F HA 0.486 5.013 4.527 0.001 0.000 0.308 84 F C -0.969 174.919 175.800 0.147 0.000 1.097 84 F CA -1.257 56.828 58.000 0.142 0.000 0.953 84 F CB 0.978 40.064 39.000 0.143 0.000 1.287 84 F HN 0.165 nan 8.300 nan 0.000 0.446 85 D N 1.646 122.231 120.400 0.309 0.000 2.255 85 D HA 0.573 5.214 4.640 0.001 0.000 0.249 85 D C -0.943 175.633 176.300 0.461 0.000 1.078 85 D CA -0.076 54.090 54.000 0.276 0.000 0.896 85 D CB 2.126 43.066 40.800 0.234 0.000 1.194 85 D HN 0.661 nan 8.370 nan 0.000 0.429 86 V N 1.049 121.213 119.914 0.417 0.000 3.048 86 V HA 0.498 4.619 4.120 0.001 0.000 0.303 86 V C -1.232 175.043 176.094 0.302 0.000 1.214 86 V CA -0.407 62.107 62.300 0.357 0.000 0.984 86 V CB 2.554 34.654 31.823 0.461 0.000 1.054 86 V HN 0.547 nan 8.190 nan 0.000 0.430 87 T N 7.358 122.026 114.554 0.189 0.000 2.842 87 T HA 0.498 4.848 4.350 0.001 0.000 0.308 87 T C -2.886 171.809 174.700 -0.009 0.000 1.041 87 T CA -1.035 61.162 62.100 0.162 0.000 0.964 87 T CB 1.433 70.454 68.868 0.254 0.000 0.972 87 T HN 0.556 nan 8.240 nan 0.000 0.460 88 P HA 0.239 nan 4.420 nan 0.000 0.271 88 P C 0.839 177.973 177.300 -0.276 0.000 1.220 88 P CA -0.412 62.529 63.100 -0.266 0.000 0.768 88 P CB 0.806 32.449 31.700 -0.095 0.000 0.848 89 K N 2.670 122.816 120.400 -0.423 0.000 2.152 89 K HA -0.195 4.125 4.320 0.001 0.000 0.206 89 K C 1.838 178.325 176.600 -0.188 0.000 1.048 89 K CA 1.740 57.858 56.287 -0.282 0.000 0.933 89 K CB -0.412 31.887 32.500 -0.335 0.000 0.721 89 K HN 0.485 nan 8.250 nan 0.000 0.447 90 A N 0.893 123.600 122.820 -0.188 0.000 1.902 90 A HA -0.173 4.148 4.320 0.001 0.000 0.217 90 A C 2.192 179.743 177.584 -0.054 0.000 1.181 90 A CA 2.353 54.337 52.037 -0.089 0.000 0.623 90 A CB -0.635 18.337 19.000 -0.046 0.000 0.818 90 A HN 0.498 nan 8.150 nan 0.000 0.443 91 T N -5.645 108.878 114.554 -0.051 0.000 3.000 91 T HA 0.401 4.752 4.350 0.001 0.000 0.248 91 T C 1.526 176.211 174.700 -0.025 0.000 1.034 91 T CA 1.134 63.220 62.100 -0.023 0.000 1.060 91 T CB -0.007 68.860 68.868 -0.002 0.000 0.983 91 T HN 1.712 nan 8.240 nan 0.000 0.482 92 G N 0.946 109.723 108.800 -0.038 0.000 2.187 92 G HA2 -0.052 3.909 3.960 0.001 0.000 0.261 92 G HA3 -0.052 3.909 3.960 0.001 0.000 0.261 92 G C 0.021 174.921 174.900 -0.000 0.000 1.000 92 G CA 0.655 45.741 45.100 -0.024 0.000 0.718 92 G HN 1.228 nan 8.290 nan 0.000 0.519 93 E N -0.114 120.092 120.200 0.009 0.000 2.165 93 E HA 0.747 5.097 4.350 0.001 0.000 0.266 93 E C 0.116 176.742 176.600 0.043 0.000 0.889 93 E CA -0.294 56.117 56.400 0.019 0.000 0.756 93 E CB 0.843 30.552 29.700 0.014 0.000 1.131 93 E HN 0.737 nan 8.360 nan 0.000 0.411 94 R N 1.399 121.924 120.500 0.042 0.000 2.442 94 R HA 0.449 4.789 4.340 0.001 0.000 0.291 94 R C 0.019 176.353 176.300 0.058 0.000 1.069 94 R CA 0.152 56.293 56.100 0.070 0.000 1.022 94 R CB 0.322 30.617 30.300 -0.008 0.000 0.976 94 R HN 0.616 nan 8.270 nan 0.000 0.443 95 V N 0.167 120.134 119.914 0.088 0.000 3.102 95 V HA 0.618 4.738 4.120 0.001 0.000 0.312 95 V C -0.275 175.841 176.094 0.035 0.000 1.135 95 V CA -0.887 61.443 62.300 0.051 0.000 1.022 95 V CB 2.000 33.852 31.823 0.048 0.000 1.056 95 V HN 0.744 nan 8.190 nan 0.000 0.436 99 E N 0.446 120.766 120.200 0.200 0.000 2.429 99 E HA 0.750 5.101 4.350 0.001 0.000 0.276 99 E C -1.257 175.588 176.600 0.409 0.000 0.953 99 E CA -1.100 55.476 56.400 0.293 0.000 0.787 99 E CB 2.072 31.950 29.700 0.296 0.000 1.307 99 E HN 0.007 nan 8.360 nan 0.000 0.458 100 V N 0.843 120.991 119.914 0.389 0.000 2.495 100 V HA 0.676 4.796 4.120 0.001 0.000 0.298 100 V C 0.128 176.513 176.094 0.484 0.000 1.031 100 V CA -0.305 62.196 62.300 0.335 0.000 0.871 100 V CB 1.711 33.585 31.823 0.085 0.000 0.988 100 V HN 0.793 nan 8.190 nan 0.000 0.432 101 G N 3.589 112.689 108.800 0.500 0.000 2.372 101 G HA2 0.636 4.597 3.960 0.001 0.000 0.323 101 G HA3 0.636 4.597 3.960 0.001 0.000 0.323 101 G C -1.505 173.287 174.900 -0.180 0.000 1.152 101 G CA -0.465 44.764 45.100 0.214 0.000 0.906 101 G HN 0.545 nan 8.290 nan 0.000 0.460 102 L N 2.126 123.046 121.223 -0.506 0.000 2.333 102 L HA 0.668 5.009 4.340 0.001 0.000 0.280 102 L C -1.513 174.904 176.870 -0.755 0.000 1.004 102 L CA -1.053 53.528 54.840 -0.431 0.000 0.820 102 L CB 1.126 43.085 42.059 -0.165 0.000 1.247 102 L HN 0.503 nan 8.230 nan 0.000 0.416 103 Y N 2.681 122.646 120.300 -0.558 0.000 2.341 103 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 103 Y C 0.305 175.910 175.900 -0.492 0.000 0.965 103 Y CA -0.683 57.008 58.100 -0.682 0.000 1.108 103 Y CB 2.024 39.677 38.460 -1.345 0.000 1.180 103 Y HN 0.482 nan 8.280 nan 0.000 0.458 104 T N 3.851 118.305 114.554 -0.167 0.000 2.795 104 T HA 0.548 4.898 4.350 0.001 0.000 0.282 104 T C -0.513 174.170 174.700 -0.027 0.000 0.980 104 T CA -0.621 61.432 62.100 -0.078 0.000 1.012 104 T CB 0.924 69.760 68.868 -0.053 0.000 0.936 104 T HN 0.287 nan 8.240 nan 0.000 0.457 105 V N 3.954 123.874 119.914 0.011 0.000 2.495 105 V HA 0.598 4.718 4.120 0.001 0.000 0.298 105 V C -0.037 176.078 176.094 0.036 0.000 1.031 105 V CA -0.778 61.544 62.300 0.037 0.000 0.871 105 V CB 1.719 33.581 31.823 0.065 0.000 0.988 105 V HN 0.750 nan 8.190 nan 0.000 0.432 106 K N 3.849 124.273 120.400 0.040 0.000 2.541 106 K HA 0.371 4.691 4.320 0.001 0.000 0.250 106 K C -0.238 176.388 176.600 0.044 0.000 0.950 106 K CA -0.559 55.750 56.287 0.037 0.000 0.805 106 K CB 0.897 33.416 32.500 0.032 0.000 1.166 106 K HN 0.687 nan 8.250 nan 0.000 0.430 107 N N 2.785 121.509 118.700 0.040 0.000 2.740 107 N HA -0.205 4.536 4.740 0.001 0.000 0.248 107 N C 0.471 176.016 175.510 0.057 0.000 1.062 107 N CA 1.600 54.676 53.050 0.042 0.000 0.704 107 N CB -1.281 37.228 38.487 0.037 0.000 0.968 107 N HN 1.123 nan 8.380 nan 0.000 0.547 108 G N -1.910 106.931 108.800 0.068 0.000 2.179 108 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 108 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 108 G C -0.057 174.933 174.900 0.149 0.000 0.977 108 G CA 0.910 46.070 45.100 0.101 0.000 0.641 108 G HN 0.434 nan 8.290 nan 0.000 0.533 109 K N -0.326 120.145 120.400 0.118 0.000 2.435 109 K HA 0.606 4.926 4.320 0.001 0.000 0.251 109 K C -0.092 176.566 176.600 0.097 0.000 0.954 109 K CA -0.999 55.371 56.287 0.138 0.000 0.820 109 K CB 2.069 34.632 32.500 0.105 0.000 1.292 109 K HN 0.147 nan 8.250 nan 0.000 0.436 110 I N 2.264 122.893 120.570 0.098 0.000 2.379 110 I HA -0.013 4.157 4.170 0.001 0.000 0.290 110 I C 1.579 177.731 176.117 0.058 0.000 1.063 110 I CA 0.126 61.454 61.300 0.046 0.000 1.351 110 I CB 0.837 38.845 38.000 0.014 0.000 1.410 110 I HN 0.724 nan 8.210 nan 0.000 0.505 111 T N 1.210 115.788 114.554 0.039 0.000 3.051 111 T HA 0.130 4.480 4.350 0.001 0.000 0.255 111 T C 0.485 175.207 174.700 0.038 0.000 1.085 111 T CA 0.071 62.198 62.100 0.044 0.000 1.109 111 T CB 0.275 69.169 68.868 0.043 0.000 0.921 111 T HN 0.630 nan 8.240 nan 0.000 0.488 112 E N 0.957 121.163 120.200 0.010 0.000 2.335 112 E HA 0.342 4.693 4.350 0.001 0.000 0.280 112 E C -1.797 174.743 176.600 -0.101 0.000 0.918 112 E CA -0.740 55.658 56.400 -0.002 0.000 0.765 112 E CB 1.816 31.540 29.700 0.038 0.000 1.218 112 E HN 0.585 nan 8.360 nan 0.000 0.425 113 E N 4.057 124.159 120.200 -0.163 0.000 2.248 113 E HA 0.576 4.926 4.350 0.001 0.000 0.267 113 E C -0.877 175.392 176.600 -0.552 0.000 0.877 113 E CA -1.053 55.048 56.400 -0.497 0.000 0.759 113 E CB 2.637 32.115 29.700 -0.370 0.000 1.182 113 E HN 0.306 nan 8.360 nan 0.000 0.418 114 R N 3.301 123.299 120.500 -0.837 0.000 2.538 114 R HA 0.408 4.748 4.340 0.001 0.000 0.292 114 R C -1.729 174.104 176.300 -0.778 0.000 1.008 114 R CA -0.613 55.137 56.100 -0.583 0.000 0.896 114 R CB 1.084 31.201 30.300 -0.305 0.000 1.187 114 R HN 0.489 nan 8.270 nan 0.000 0.440 115 F N 3.470 123.335 119.950 -0.141 0.000 2.450 115 F HA 0.470 4.997 4.527 0.000 0.000 0.332 115 F C -0.657 175.047 175.800 -0.159 0.000 1.093 115 F CA -0.603 57.380 58.000 -0.028 0.000 1.003 115 F CB 1.258 40.245 39.000 -0.022 0.000 1.151 115 F HN 0.347 nan 8.300 nan 0.000 0.474 116 Y N 1.038 121.437 120.300 0.165 0.000 2.350 116 Y HA 0.464 5.015 4.550 0.001 0.000 0.338 116 Y C -0.251 175.715 175.900 0.110 0.000 0.961 116 Y CA -1.137 57.017 58.100 0.090 0.000 1.100 116 Y CB 1.497 39.980 38.460 0.038 0.000 1.179 116 Y HN 0.583 nan 8.280 nan 0.000 0.454 117 Y N 0.000 120.409 120.300 0.182 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 117 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 117 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758