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 3lz1_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.583 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 14 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 K N 0.425 120.824 120.400 -0.001 0.000 1.991 15 K HA 0.064 4.386 4.320 0.004 0.000 0.208 15 K C 0.907 177.506 176.600 -0.001 0.000 1.038 15 K CA 1.757 58.043 56.287 -0.001 0.000 0.943 15 K CB -1.023 31.477 32.500 0.000 0.000 0.736 15 K HN 1.154 nan 8.250 nan 0.000 0.440 16 T N 1.829 116.384 114.554 0.001 0.000 2.718 16 T HA -0.056 4.297 4.350 0.004 0.000 0.265 16 T C 1.048 175.750 174.700 0.003 0.000 1.014 16 T CA 0.199 62.301 62.100 0.003 0.000 1.172 16 T CB 0.302 69.173 68.868 0.006 0.000 1.007 16 T HN 0.150 nan 8.240 nan 0.000 0.500 17 R N 2.186 122.686 120.500 0.000 0.000 2.193 17 R HA -0.090 4.252 4.340 0.004 0.000 0.229 17 R C 2.669 178.974 176.300 0.008 0.000 1.110 17 R CA 1.325 57.422 56.100 -0.004 0.000 0.988 17 R CB -0.287 30.003 30.300 -0.017 0.000 0.871 17 R HN 0.723 nan 8.270 nan 0.000 0.458 18 S N -0.035 115.677 115.700 0.020 0.000 2.368 18 S HA -0.146 4.326 4.470 0.004 0.000 0.225 18 S C 1.930 176.544 174.600 0.024 0.000 1.030 18 S CA 1.411 59.631 58.200 0.033 0.000 0.999 18 S CB -0.155 63.069 63.200 0.040 0.000 0.844 18 S HN 0.268 nan 8.310 nan 0.000 0.459 19 S N 0.910 116.618 115.700 0.014 0.000 2.368 19 S HA -0.013 4.459 4.470 0.004 0.000 0.224 19 S C 1.978 176.581 174.600 0.005 0.000 1.029 19 S CA 0.771 58.977 58.200 0.009 0.000 0.988 19 S CB -0.134 63.069 63.200 0.006 0.000 0.838 19 S HN 0.384 nan 8.310 nan 0.000 0.462 20 R N 0.779 121.280 120.500 0.002 0.000 2.103 20 R HA -0.100 4.242 4.340 0.004 0.000 0.242 20 R C 2.327 178.625 176.300 -0.003 0.000 1.142 20 R CA 1.587 57.685 56.100 -0.003 0.000 0.960 20 R CB -0.451 29.845 30.300 -0.007 0.000 0.858 20 R HN 0.428 nan 8.270 nan 0.000 0.439 21 A N 0.130 122.951 122.820 0.001 0.000 2.167 21 A HA 0.176 4.498 4.320 0.004 0.000 0.214 21 A C 1.199 178.784 177.584 0.001 0.000 1.151 21 A CA 0.646 52.682 52.037 -0.001 0.000 0.735 21 A CB -0.220 18.784 19.000 0.007 0.000 0.802 21 A HN 0.447 nan 8.150 nan 0.000 0.467 22 G N -0.553 108.251 108.800 0.007 0.000 2.367 22 G HA2 -0.171 3.791 3.960 0.004 0.000 0.295 22 G HA3 -0.171 3.791 3.960 0.004 0.000 0.295 22 G C -0.315 174.599 174.900 0.024 0.000 1.019 22 G CA 0.664 45.770 45.100 0.011 0.000 1.224 22 G HN 0.551 nan 8.290 nan 0.000 0.510 23 L N -0.899 120.349 121.223 0.041 0.000 2.415 23 L HA 0.455 4.797 4.340 0.004 0.000 0.256 23 L C 0.988 177.912 176.870 0.090 0.000 1.010 23 L CA -1.294 53.592 54.840 0.077 0.000 0.826 23 L CB 1.683 43.798 42.059 0.093 0.000 1.405 23 L HN 0.082 nan 8.230 nan 0.000 0.410 24 Q N 0.510 120.393 119.800 0.139 0.000 2.204 24 Q HA 0.172 4.514 4.340 0.004 0.000 0.198 24 Q C -0.038 175.999 176.000 0.062 0.000 0.946 24 Q CA 0.897 56.753 55.803 0.089 0.000 0.859 24 Q CB 0.177 28.968 28.738 0.088 0.000 0.946 24 Q HN 0.339 nan 8.270 nan 0.000 0.474 25 F N 3.315 123.276 119.950 0.018 0.000 2.471 25 F HA 0.135 4.664 4.527 0.002 0.000 0.353 25 F C -1.634 174.179 175.800 0.022 0.000 1.113 25 F CA -2.231 55.782 58.000 0.022 0.000 1.262 25 F CB 0.391 39.408 39.000 0.028 0.000 1.146 25 F HN -0.079 nan 8.300 nan 0.000 0.578 26 P HA 0.066 nan 4.420 nan 0.000 0.268 26 P C 0.631 178.000 177.300 0.115 0.000 1.541 26 P CA 0.111 63.260 63.100 0.080 0.000 1.093 26 P CB 0.597 32.316 31.700 0.033 0.000 1.551 27 V N 3.463 123.439 119.914 0.103 0.000 2.568 27 V HA -0.204 3.918 4.120 0.004 0.000 0.253 27 V C 2.664 178.813 176.094 0.092 0.000 1.072 27 V CA 2.572 64.927 62.300 0.093 0.000 1.084 27 V CB -1.557 30.298 31.823 0.054 0.000 0.676 27 V HN 0.534 nan 8.190 nan 0.000 0.469 28 G N -0.447 108.399 108.800 0.077 0.000 2.402 28 G HA2 -0.252 3.710 3.960 0.004 0.000 0.216 28 G HA3 -0.252 3.710 3.960 0.004 0.000 0.216 28 G C 1.735 176.711 174.900 0.127 0.000 1.162 28 G CA 0.769 45.924 45.100 0.092 0.000 0.777 28 G HN 0.429 nan 8.290 nan 0.000 0.539 29 R N -0.214 120.347 120.500 0.101 0.000 2.073 29 R HA -0.029 4.313 4.340 0.004 0.000 0.234 29 R C 2.617 178.984 176.300 0.112 0.000 1.134 29 R CA 1.290 57.448 56.100 0.095 0.000 0.952 29 R CB -0.338 30.010 30.300 0.079 0.000 0.850 29 R HN 0.253 nan 8.270 nan 0.000 0.433 30 V N -0.011 119.980 119.914 0.129 0.000 2.720 30 V HA -0.202 3.921 4.120 0.004 0.000 0.256 30 V C 1.919 178.093 176.094 0.133 0.000 1.082 30 V CA 1.978 64.349 62.300 0.119 0.000 1.101 30 V CB -0.645 31.249 31.823 0.118 0.000 0.693 30 V HN 0.432 nan 8.190 nan 0.000 0.479 31 H N 0.451 119.550 119.070 0.047 0.000 2.384 31 H HA -0.011 4.547 4.556 0.004 0.000 0.300 31 H C 2.450 177.807 175.328 0.050 0.000 1.057 31 H CA 1.846 57.920 56.048 0.042 0.000 1.370 31 H CB 0.000 29.785 29.762 0.038 0.000 1.417 31 H HN 0.253 nan 8.280 nan 0.000 0.527 32 R N 0.286 120.835 120.500 0.081 0.000 2.080 32 R HA -0.119 4.223 4.340 0.004 0.000 0.236 32 R C 2.079 178.387 176.300 0.013 0.000 1.137 32 R CA 1.934 58.047 56.100 0.022 0.000 0.943 32 R CB -0.413 29.921 30.300 0.057 0.000 0.846 32 R HN 0.373 nan 8.270 nan 0.000 0.431 33 L N 0.808 122.063 121.223 0.053 0.000 2.012 33 L HA -0.207 4.135 4.340 0.004 0.000 0.210 33 L C 2.646 179.598 176.870 0.136 0.000 1.073 33 L CA 1.251 56.142 54.840 0.086 0.000 0.748 33 L CB -0.606 41.510 42.059 0.095 0.000 0.891 33 L HN 0.226 nan 8.230 nan 0.000 0.431 34 L N -0.605 120.667 121.223 0.082 0.000 2.189 34 L HA -0.238 4.104 4.340 0.004 0.000 0.214 34 L C 2.889 179.860 176.870 0.170 0.000 1.097 34 L CA 1.379 56.282 54.840 0.105 0.000 0.764 34 L CB -0.324 41.712 42.059 -0.038 0.000 0.900 34 L HN 0.219 nan 8.230 nan 0.000 0.436 35 R N -0.353 120.154 120.500 0.013 0.000 2.064 35 R HA 0.008 4.350 4.340 0.004 0.000 0.221 35 R C 0.916 177.218 176.300 0.002 0.000 1.136 35 R CA 0.455 56.543 56.100 -0.021 0.000 0.980 35 R CB 0.012 30.241 30.300 -0.118 0.000 0.876 35 R HN 0.132 nan 8.270 nan 0.000 0.437 36 K N 1.057 121.460 120.400 0.005 0.000 3.358 36 K HA 0.083 4.405 4.320 0.004 0.000 0.297 36 K C 0.541 177.129 176.600 -0.020 0.000 1.064 36 K CA 0.389 56.672 56.287 -0.007 0.000 1.144 36 K CB 0.486 32.988 32.500 0.003 0.000 1.289 36 K HN 0.361 nan 8.250 nan 0.000 0.372 37 G N 0.811 109.568 108.800 -0.071 0.000 3.584 37 G HA2 -0.080 3.882 3.960 0.004 0.000 0.201 37 G HA3 -0.080 3.882 3.960 0.004 0.000 0.201 37 G C -0.075 174.410 174.900 -0.691 0.000 1.176 37 G CA -0.581 44.337 45.100 -0.304 0.000 0.902 37 G HN 0.355 nan 8.290 nan 0.000 0.678 38 N N -0.194 118.305 118.700 -0.335 0.000 2.708 38 N HA -0.183 4.559 4.740 0.004 0.000 0.255 38 N C 0.052 175.353 175.510 -0.348 0.000 1.046 38 N CA 1.097 53.987 53.050 -0.266 0.000 0.715 38 N CB -1.416 36.938 38.487 -0.221 0.000 0.895 38 N HN 0.588 nan 8.380 nan 0.000 0.545 39 Y N -0.878 119.409 120.300 -0.021 0.000 2.522 39 Y HA 0.487 5.038 4.550 0.003 0.000 0.277 39 Y C 1.403 177.291 175.900 -0.019 0.000 1.104 39 Y CA 0.737 58.825 58.100 -0.020 0.000 1.260 39 Y CB 0.720 39.167 38.460 -0.021 0.000 1.151 39 Y HN 0.395 nan 8.280 nan 0.000 0.539 40 A N -0.503 122.390 122.820 0.122 0.000 2.608 40 A HA 0.352 4.674 4.320 0.004 0.000 0.292 40 A C 0.349 177.953 177.584 0.033 0.000 1.066 40 A CA -0.663 51.410 52.037 0.060 0.000 0.676 40 A CB 0.745 19.781 19.000 0.060 0.000 1.277 40 A HN -0.000 nan 8.150 nan 0.000 0.413 41 E N 0.392 120.603 120.200 0.018 0.000 2.055 41 E HA -0.210 4.142 4.350 0.004 0.000 0.209 41 E C 0.388 176.996 176.600 0.013 0.000 1.036 41 E CA 1.570 57.976 56.400 0.010 0.000 0.849 41 E CB -0.043 29.662 29.700 0.009 0.000 0.767 41 E HN 0.560 nan 8.360 nan 0.000 0.461 42 R N -0.667 119.845 120.500 0.019 0.000 2.892 42 R HA 0.551 4.893 4.340 0.004 0.000 0.265 42 R C -0.905 175.411 176.300 0.026 0.000 1.025 42 R CA -0.626 55.486 56.100 0.021 0.000 0.982 42 R CB 2.334 32.648 30.300 0.024 0.000 1.185 42 R HN -0.142 nan 8.270 nan 0.000 0.484 43 V N 1.018 120.952 119.914 0.033 0.000 2.588 43 V HA 0.443 4.565 4.120 0.004 0.000 0.304 43 V C 0.620 176.771 176.094 0.096 0.000 1.042 43 V CA -0.888 61.440 62.300 0.047 0.000 0.877 43 V CB 1.805 33.631 31.823 0.005 0.000 0.996 43 V HN 0.976 nan 8.190 nan 0.000 0.425 44 G N 2.540 111.386 108.800 0.076 0.000 2.661 44 G HA2 0.380 4.343 3.960 0.004 0.000 0.272 44 G HA3 0.380 4.343 3.960 0.004 0.000 0.272 44 G C 0.863 175.832 174.900 0.115 0.000 1.296 44 G CA 0.354 45.499 45.100 0.076 0.000 0.998 44 G HN 1.133 nan 8.290 nan 0.000 0.553 45 A N -1.416 121.444 122.820 0.066 0.000 2.229 45 A HA 0.440 4.762 4.320 0.004 0.000 0.211 45 A C 2.152 179.748 177.584 0.021 0.000 1.193 45 A CA 1.253 53.303 52.037 0.022 0.000 0.879 45 A CB 0.215 19.204 19.000 -0.019 0.000 0.911 45 A HN 0.968 nan 8.150 nan 0.000 0.492 46 G N -0.721 108.107 108.800 0.047 0.000 2.662 46 G HA2 0.270 4.232 3.960 0.004 0.000 0.212 46 G HA3 0.270 4.232 3.960 0.004 0.000 0.212 46 G C 1.508 176.473 174.900 0.109 0.000 1.141 46 G CA 1.018 46.160 45.100 0.069 0.000 0.797 46 G HN 0.570 nan 8.290 nan 0.000 0.531 47 A N 1.934 124.803 122.820 0.081 0.000 1.877 47 A HA 0.059 4.382 4.320 0.004 0.000 0.216 47 A C 0.690 178.323 177.584 0.083 0.000 1.186 47 A CA 1.854 53.923 52.037 0.054 0.000 0.620 47 A CB -1.116 17.887 19.000 0.006 0.000 0.822 47 A HN 0.340 nan 8.150 nan 0.000 0.443 48 P HA -0.115 nan 4.420 nan 0.000 0.215 48 P C 1.693 179.054 177.300 0.101 0.000 1.157 48 P CA 1.585 64.755 63.100 0.116 0.000 0.868 48 P CB -0.262 31.539 31.700 0.169 0.000 0.788 49 V N -1.120 118.849 119.914 0.091 0.000 2.231 49 V HA -0.310 3.812 4.120 0.004 0.000 0.248 49 V C 2.332 178.482 176.094 0.092 0.000 1.054 49 V CA 1.966 64.309 62.300 0.071 0.000 1.015 49 V CB -1.571 30.280 31.823 0.045 0.000 0.638 49 V HN 0.046 nan 8.190 nan 0.000 0.444 50 Y N 0.151 120.441 120.300 -0.016 0.000 2.030 50 Y HA -0.353 4.198 4.550 0.002 0.000 0.274 50 Y C 2.519 178.393 175.900 -0.043 0.000 1.153 50 Y CA 2.171 60.253 58.100 -0.031 0.000 1.115 50 Y CB -0.302 38.140 38.460 -0.030 0.000 0.969 50 Y HN 0.217 nan 8.280 nan 0.000 0.488 51 L N 0.843 122.220 121.223 0.257 0.000 2.051 51 L HA -0.250 4.092 4.340 0.004 0.000 0.214 51 L C 2.336 179.219 176.870 0.022 0.000 1.076 51 L CA 2.281 57.184 54.840 0.104 0.000 0.758 51 L CB -1.376 40.694 42.059 0.018 0.000 0.890 51 L HN 0.318 nan 8.230 nan 0.000 0.433 52 A N -0.880 121.959 122.820 0.031 0.000 1.972 52 A HA -0.005 4.318 4.320 0.004 0.000 0.219 52 A C 2.410 179.916 177.584 -0.130 0.000 1.169 52 A CA 1.674 53.708 52.037 -0.006 0.000 0.635 52 A CB -0.975 18.089 19.000 0.107 0.000 0.810 52 A HN 0.612 nan 8.150 nan 0.000 0.446 53 A N -0.614 122.168 122.820 -0.063 0.000 1.898 53 A HA 0.119 4.441 4.320 0.004 0.000 0.214 53 A C 2.178 179.702 177.584 -0.101 0.000 1.183 53 A CA 1.466 53.452 52.037 -0.086 0.000 0.622 53 A CB -0.740 18.201 19.000 -0.098 0.000 0.824 53 A HN 0.341 nan 8.150 nan 0.000 0.444 54 V N 0.324 120.210 119.914 -0.047 0.000 2.295 54 V HA -0.257 3.865 4.120 0.004 0.000 0.246 54 V C 2.546 178.603 176.094 -0.061 0.000 1.049 54 V CA 1.867 64.181 62.300 0.025 0.000 1.024 54 V CB -0.949 30.940 31.823 0.110 0.000 0.648 54 V HN 0.553 nan 8.190 nan 0.000 0.447 55 L N -0.058 121.032 121.223 -0.223 0.000 2.021 55 L HA -0.295 4.047 4.340 0.004 0.000 0.215 55 L C 2.647 179.111 176.870 -0.677 0.000 1.074 55 L CA 2.302 56.881 54.840 -0.435 0.000 0.760 55 L CB -0.559 41.165 42.059 -0.557 0.000 0.889 55 L HN 0.445 nan 8.230 nan 0.000 0.433 56 E N -0.767 118.920 120.200 -0.854 0.000 2.051 56 E HA -0.296 4.056 4.350 0.004 0.000 0.192 56 E C 2.157 178.719 176.600 -0.062 0.000 0.991 56 E CA 1.441 57.570 56.400 -0.451 0.000 0.799 56 E CB -0.223 29.412 29.700 -0.108 0.000 0.748 56 E HN 0.433 nan 8.360 nan 0.000 0.449 57 Y N 1.363 121.576 120.300 -0.145 0.000 2.053 57 Y HA -0.283 4.269 4.550 0.003 0.000 0.277 57 Y C 1.865 177.735 175.900 -0.050 0.000 1.159 57 Y CA 2.058 60.115 58.100 -0.073 0.000 1.125 57 Y CB -0.657 37.760 38.460 -0.072 0.000 0.969 57 Y HN 0.039 nan 8.280 nan 0.000 0.492 58 L N -0.252 120.807 121.223 -0.274 0.000 2.017 58 L HA -0.231 4.111 4.340 0.004 0.000 0.208 58 L C 2.790 179.543 176.870 -0.196 0.000 1.073 58 L CA 2.146 56.781 54.840 -0.342 0.000 0.745 58 L CB -1.367 40.594 42.059 -0.163 0.000 0.894 58 L HN 0.443 nan 8.230 nan 0.000 0.432 59 T N -1.131 113.373 114.554 -0.084 0.000 2.759 59 T HA -0.194 4.158 4.350 0.004 0.000 0.269 59 T C 1.893 176.594 174.700 0.002 0.000 1.042 59 T CA 1.327 63.440 62.100 0.020 0.000 1.140 59 T CB -0.183 68.801 68.868 0.193 0.000 0.864 59 T HN 0.339 nan 8.240 nan 0.000 0.455 60 A N 1.518 124.329 122.820 -0.014 0.000 1.845 60 A HA -0.047 4.275 4.320 0.004 0.000 0.215 60 A C 2.262 179.794 177.584 -0.087 0.000 1.195 60 A CA 2.117 54.142 52.037 -0.021 0.000 0.616 60 A CB -1.275 17.732 19.000 0.012 0.000 0.832 60 A HN 0.619 nan 8.150 nan 0.000 0.443 61 E N -0.136 119.935 120.200 -0.215 0.000 2.187 61 E HA -0.198 4.154 4.350 0.004 0.000 0.199 61 E C 1.608 178.124 176.600 -0.139 0.000 1.004 61 E CA 1.715 57.969 56.400 -0.244 0.000 0.813 61 E CB -0.269 29.127 29.700 -0.506 0.000 0.736 61 E HN 0.696 nan 8.360 nan 0.000 0.468 62 I N -0.931 119.574 120.570 -0.109 0.000 2.556 62 I HA -0.119 4.053 4.170 0.004 0.000 0.251 62 I C 1.939 178.039 176.117 -0.028 0.000 1.105 62 I CA 0.263 61.528 61.300 -0.059 0.000 1.436 62 I CB -0.086 37.887 38.000 -0.044 0.000 1.139 62 I HN 0.082 nan 8.210 nan 0.000 0.438 63 L N 0.850 122.062 121.223 -0.018 0.000 2.187 63 L HA -0.222 4.120 4.340 0.004 0.000 0.213 63 L C 2.475 179.338 176.870 -0.012 0.000 1.100 63 L CA 1.102 55.940 54.840 -0.003 0.000 0.765 63 L CB -0.473 41.592 42.059 0.010 0.000 0.904 63 L HN 0.264 nan 8.230 nan 0.000 0.437 64 E N 0.867 121.055 120.200 -0.021 0.000 2.028 64 E HA -0.178 4.174 4.350 0.004 0.000 0.191 64 E C 2.094 178.681 176.600 -0.022 0.000 0.988 64 E CA 1.467 57.855 56.400 -0.020 0.000 0.799 64 E CB -0.243 29.443 29.700 -0.022 0.000 0.755 64 E HN 0.401 nan 8.360 nan 0.000 0.447 65 L N -0.076 121.132 121.223 -0.024 0.000 2.156 65 L HA 0.028 4.370 4.340 0.004 0.000 0.208 65 L C 2.477 179.338 176.870 -0.015 0.000 1.095 65 L CA 0.910 55.739 54.840 -0.019 0.000 0.770 65 L CB -0.506 41.542 42.059 -0.018 0.000 0.914 65 L HN 0.190 nan 8.230 nan 0.000 0.439 66 A N 0.576 123.392 122.820 -0.008 0.000 1.855 66 A HA -0.088 4.234 4.320 0.004 0.000 0.215 66 A C 2.451 180.007 177.584 -0.046 0.000 1.191 66 A CA 1.617 53.659 52.037 0.008 0.000 0.613 66 A CB -1.373 17.648 19.000 0.035 0.000 0.829 66 A HN 0.392 nan 8.150 nan 0.000 0.442 67 G N 0.138 108.909 108.800 -0.048 0.000 2.469 67 G HA2 -0.316 3.646 3.960 0.004 0.000 0.220 67 G HA3 -0.316 3.646 3.960 0.004 0.000 0.220 67 G C 1.377 176.218 174.900 -0.098 0.000 1.136 67 G CA 1.258 46.312 45.100 -0.077 0.000 0.759 67 G HN 0.531 nan 8.290 nan 0.000 0.562 68 N N 1.256 119.915 118.700 -0.067 0.000 2.120 68 N HA -0.053 4.689 4.740 0.004 0.000 0.188 68 N C 2.461 177.920 175.510 -0.084 0.000 1.024 68 N CA 1.279 54.292 53.050 -0.062 0.000 0.852 68 N CB -0.587 37.878 38.487 -0.036 0.000 1.003 68 N HN 0.325 nan 8.380 nan 0.000 0.424 69 A N 0.811 123.578 122.820 -0.089 0.000 1.933 69 A HA 0.058 4.380 4.320 0.004 0.000 0.218 69 A C 2.331 179.764 177.584 -0.252 0.000 1.175 69 A CA 1.802 53.787 52.037 -0.086 0.000 0.628 69 A CB -0.694 18.302 19.000 -0.006 0.000 0.814 69 A HN 0.316 nan 8.150 nan 0.000 0.444 70 A N -0.310 122.230 122.820 -0.466 0.000 1.898 70 A HA -0.127 4.195 4.320 0.004 0.000 0.216 70 A C 2.269 179.647 177.584 -0.343 0.000 1.181 70 A CA 1.524 53.069 52.037 -0.822 0.000 0.620 70 A CB -0.528 18.102 19.000 -0.616 0.000 0.819 70 A HN 0.513 nan 8.150 nan 0.000 0.442 71 R N 0.092 120.476 120.500 -0.194 0.000 2.083 71 R HA -0.200 4.142 4.340 0.004 0.000 0.237 71 R C 1.380 177.637 176.300 -0.071 0.000 1.137 71 R CA 2.172 58.211 56.100 -0.102 0.000 0.951 71 R CB -0.561 29.696 30.300 -0.072 0.000 0.851 71 R HN 0.520 nan 8.270 nan 0.000 0.434 72 D N 0.406 120.766 120.400 -0.065 0.000 2.117 72 D HA -0.147 4.495 4.640 0.004 0.000 0.197 72 D C 0.865 177.155 176.300 -0.017 0.000 0.987 72 D CA 1.149 55.130 54.000 -0.032 0.000 0.829 72 D CB -0.681 40.106 40.800 -0.021 0.000 0.961 72 D HN 0.455 nan 8.370 nan 0.000 0.460 73 N N 0.973 119.661 118.700 -0.020 0.000 2.471 73 N HA 0.010 4.752 4.740 0.004 0.000 0.205 73 N C -0.401 175.125 175.510 0.026 0.000 1.251 73 N CA -0.031 53.041 53.050 0.036 0.000 0.843 73 N CB 0.149 38.723 38.487 0.145 0.000 1.044 73 N HN -0.002 nan 8.380 nan 0.000 0.461 74 K N 0.377 120.773 120.400 -0.008 0.000 3.035 74 K HA -0.192 4.130 4.320 0.004 0.000 0.262 74 K C -0.913 175.686 176.600 -0.003 0.000 1.024 74 K CA 0.913 57.197 56.287 -0.006 0.000 0.748 74 K CB -1.229 31.275 32.500 0.007 0.000 1.247 74 K HN 0.350 nan 8.250 nan 0.000 0.482 75 K N -0.925 119.458 120.400 -0.027 0.000 2.378 75 K HA 0.288 4.611 4.320 0.004 0.000 0.252 75 K C 0.658 177.243 176.600 -0.024 0.000 0.931 75 K CA -0.742 55.545 56.287 -0.001 0.000 0.794 75 K CB 1.612 34.164 32.500 0.086 0.000 1.181 75 K HN -0.079 nan 8.250 nan 0.000 0.425 76 T N 1.373 115.929 114.554 0.003 0.000 3.035 76 T HA -0.021 4.331 4.350 0.004 0.000 0.268 76 T C 0.270 174.977 174.700 0.011 0.000 1.109 76 T CA 1.069 63.170 62.100 0.001 0.000 1.119 76 T CB -0.025 68.848 68.868 0.008 0.000 0.900 76 T HN 0.294 nan 8.240 nan 0.000 0.503 77 R N 0.420 120.943 120.500 0.039 0.000 2.515 77 R HA 0.417 4.759 4.340 0.004 0.000 0.291 77 R C -1.164 175.222 176.300 0.143 0.000 1.046 77 R CA -0.558 55.581 56.100 0.064 0.000 0.914 77 R CB 1.682 32.017 30.300 0.057 0.000 1.191 77 R HN 0.214 nan 8.270 nan 0.000 0.435 78 I N 6.037 126.687 120.570 0.133 0.000 2.483 78 I HA 0.084 4.256 4.170 0.004 0.000 0.291 78 I C 0.826 177.065 176.117 0.203 0.000 1.112 78 I CA 0.317 61.768 61.300 0.251 0.000 1.350 78 I CB -0.052 38.017 38.000 0.115 0.000 1.419 78 I HN 0.457 nan 8.210 nan 0.000 0.523 79 I N 4.989 125.675 120.570 0.195 0.000 2.707 79 I HA 0.453 4.625 4.170 0.004 0.000 0.309 79 I C -2.086 173.957 176.117 -0.124 0.000 1.001 79 I CA -2.426 58.834 61.300 -0.066 0.000 1.129 79 I CB 1.421 39.311 38.000 -0.184 0.000 1.308 79 I HN 0.190 nan 8.210 nan 0.000 0.466 80 P HA -0.224 nan 4.420 nan 0.000 0.216 80 P C 1.524 178.783 177.300 -0.069 0.000 1.154 80 P CA 1.737 64.806 63.100 -0.052 0.000 0.865 80 P CB -0.072 31.603 31.700 -0.041 0.000 0.789 81 R N -0.456 119.958 120.500 -0.143 0.000 2.140 81 R HA -0.243 4.099 4.340 0.004 0.000 0.250 81 R C 2.112 178.392 176.300 -0.033 0.000 1.150 81 R CA 2.010 58.040 56.100 -0.117 0.000 0.966 81 R CB -1.326 28.862 30.300 -0.186 0.000 0.869 81 R HN 0.365 nan 8.270 nan 0.000 0.445 82 H N -0.679 118.390 119.070 -0.001 0.000 2.421 82 H HA -0.047 4.511 4.556 0.003 0.000 0.298 82 H C 1.962 177.288 175.328 -0.003 0.000 1.087 82 H CA 1.306 57.353 56.048 -0.002 0.000 1.330 82 H CB 0.021 29.782 29.762 -0.002 0.000 1.388 82 H HN 0.185 nan 8.280 nan 0.000 0.526 83 L N 0.243 121.528 121.223 0.104 0.000 2.072 83 L HA -0.165 4.177 4.340 0.004 0.000 0.205 83 L C 2.681 179.573 176.870 0.036 0.000 1.079 83 L CA 0.961 55.835 54.840 0.057 0.000 0.752 83 L CB -0.271 41.809 42.059 0.035 0.000 0.906 83 L HN 0.257 nan 8.230 nan 0.000 0.436 84 Q N 0.980 120.796 119.800 0.026 0.000 1.975 84 Q HA -0.214 4.128 4.340 0.004 0.000 0.205 84 Q C 2.207 178.220 176.000 0.022 0.000 0.990 84 Q CA 1.931 57.744 55.803 0.016 0.000 0.845 84 Q CB -0.516 28.224 28.738 0.004 0.000 0.913 84 Q HN 0.372 nan 8.270 nan 0.000 0.420 85 L N 0.277 121.521 121.223 0.035 0.000 2.010 85 L HA -0.334 4.008 4.340 0.004 0.000 0.219 85 L C 2.544 179.431 176.870 0.029 0.000 1.077 85 L CA 1.493 56.356 54.840 0.038 0.000 0.773 85 L CB -1.193 40.904 42.059 0.063 0.000 0.892 85 L HN 0.462 nan 8.230 nan 0.000 0.436 86 A N -0.039 122.802 122.820 0.034 0.000 1.859 86 A HA -0.208 4.114 4.320 0.004 0.000 0.217 86 A C 2.293 179.882 177.584 0.008 0.000 1.198 86 A CA 2.524 54.572 52.037 0.018 0.000 0.629 86 A CB -1.071 17.941 19.000 0.019 0.000 0.830 86 A HN 0.238 nan 8.150 nan 0.000 0.446 87 V N 0.479 120.398 119.914 0.008 0.000 2.295 87 V HA -0.234 3.888 4.120 0.004 0.000 0.246 87 V C 2.462 178.558 176.094 0.003 0.000 1.049 87 V CA 2.086 64.387 62.300 0.002 0.000 1.024 87 V CB -0.952 30.872 31.823 0.003 0.000 0.648 87 V HN 0.536 nan 8.190 nan 0.000 0.447 88 R N 0.413 120.916 120.500 0.006 0.000 2.275 88 R HA 0.093 4.436 4.340 0.004 0.000 0.199 88 R C 1.526 177.830 176.300 0.006 0.000 0.989 88 R CA 0.364 56.468 56.100 0.006 0.000 1.016 88 R CB -0.511 29.793 30.300 0.006 0.000 0.918 88 R HN 0.535 nan 8.270 nan 0.000 0.473 89 N N 1.337 120.041 118.700 0.006 0.000 2.416 89 N HA -0.080 4.662 4.740 0.004 0.000 0.177 89 N C -0.207 175.305 175.510 0.004 0.000 1.036 89 N CA 0.592 53.645 53.050 0.006 0.000 0.901 89 N CB 0.116 38.607 38.487 0.007 0.000 0.976 89 N HN 0.221 nan 8.380 nan 0.000 0.444 90 D N 1.069 121.470 120.400 0.002 0.000 2.380 90 D HA 0.017 4.659 4.640 0.004 0.000 0.230 90 D C 1.223 177.525 176.300 0.003 0.000 1.154 90 D CA -0.211 53.790 54.000 0.000 0.000 0.859 90 D CB 1.031 41.827 40.800 -0.005 0.000 1.045 90 D HN 0.090 nan 8.370 nan 0.000 0.495 91 E N 3.109 123.312 120.200 0.005 0.000 2.113 91 E HA -0.363 3.989 4.350 0.004 0.000 0.210 91 E C 0.994 177.598 176.600 0.007 0.000 1.040 91 E CA 1.677 58.081 56.400 0.006 0.000 0.847 91 E CB 0.189 29.894 29.700 0.008 0.000 0.755 91 E HN 0.676 nan 8.360 nan 0.000 0.459 92 E N 0.151 120.356 120.200 0.009 0.000 2.028 92 E HA -0.137 4.215 4.350 0.004 0.000 0.190 92 E C 2.422 179.026 176.600 0.006 0.000 0.984 92 E CA 0.975 57.382 56.400 0.012 0.000 0.800 92 E CB -0.114 29.598 29.700 0.020 0.000 0.758 92 E HN 0.338 nan 8.360 nan 0.000 0.448 93 L N 1.251 122.472 121.223 -0.002 0.000 2.013 93 L HA -0.270 4.072 4.340 0.004 0.000 0.212 93 L C 2.443 179.311 176.870 -0.004 0.000 1.073 93 L CA 1.535 56.369 54.840 -0.010 0.000 0.753 93 L CB -0.495 41.551 42.059 -0.021 0.000 0.890 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 N N 0.165 118.865 118.700 -0.001 0.000 2.192 94 N HA -0.277 4.465 4.740 0.004 0.000 0.188 94 N C 1.791 177.304 175.510 0.004 0.000 1.013 94 N CA 1.603 54.654 53.050 0.002 0.000 0.863 94 N CB -0.022 38.467 38.487 0.003 0.000 0.990 94 N HN 0.217 nan 8.380 nan 0.000 0.430 95 K N -0.400 120.003 120.400 0.005 0.000 2.067 95 K HA -0.043 4.279 4.320 0.004 0.000 0.203 95 K C 1.911 178.515 176.600 0.007 0.000 1.048 95 K CA 0.564 56.855 56.287 0.007 0.000 0.954 95 K CB -0.287 32.218 32.500 0.008 0.000 0.737 95 K HN 0.185 nan 8.250 nan 0.000 0.444 96 L N 1.693 122.921 121.223 0.007 0.000 2.051 96 L HA -0.148 4.194 4.340 0.004 0.000 0.214 96 L C 1.263 178.136 176.870 0.005 0.000 1.076 96 L CA 1.725 56.569 54.840 0.007 0.000 0.758 96 L CB -0.161 41.902 42.059 0.006 0.000 0.890 96 L HN 0.211 nan 8.230 nan 0.000 0.433 97 L N -1.011 120.214 121.223 0.003 0.000 3.034 97 L HA 0.288 4.630 4.340 0.004 0.000 0.245 97 L C 1.805 178.677 176.870 0.004 0.000 1.295 97 L CA 0.298 55.140 54.840 0.004 0.000 1.068 97 L CB -0.682 41.378 42.059 0.002 0.000 1.426 97 L HN 0.243 nan 8.230 nan 0.000 0.531 98 G N 0.493 109.296 108.800 0.005 0.000 2.471 98 G HA2 -0.132 3.830 3.960 0.004 0.000 0.219 98 G HA3 -0.132 3.830 3.960 0.004 0.000 0.219 98 G C 1.289 176.192 174.900 0.005 0.000 1.125 98 G CA 0.063 45.166 45.100 0.005 0.000 0.775 98 G HN 0.366 nan 8.290 nan 0.000 0.548 99 R N 0.103 120.606 120.500 0.005 0.000 2.935 99 R HA 0.347 4.689 4.340 0.004 0.000 0.354 99 R C -1.165 175.138 176.300 0.006 0.000 1.206 99 R CA -0.080 56.023 56.100 0.005 0.000 1.082 99 R CB 1.026 31.330 30.300 0.006 0.000 1.431 99 R HN 0.122 nan 8.270 nan 0.000 0.582 100 V N 1.011 120.928 119.914 0.005 0.000 2.482 100 V HA 0.165 4.287 4.120 0.004 0.000 0.295 100 V C 0.102 176.199 176.094 0.004 0.000 1.026 100 V CA -0.643 61.660 62.300 0.005 0.000 0.856 100 V CB 2.185 34.011 31.823 0.006 0.000 1.001 100 V HN 0.186 nan 8.190 nan 0.000 0.424 101 T N 6.543 121.099 114.554 0.004 0.000 2.779 101 T HA 0.432 4.784 4.350 0.004 0.000 0.296 101 T C 0.218 174.920 174.700 0.002 0.000 0.938 101 T CA 0.216 62.317 62.100 0.002 0.000 1.119 101 T CB 0.086 68.954 68.868 0.001 0.000 0.891 101 T HN 0.387 nan 8.240 nan 0.000 0.526 102 I N 3.597 124.167 120.570 0.001 0.000 2.347 102 I HA 0.257 4.429 4.170 0.004 0.000 0.294 102 I C 1.125 177.239 176.117 -0.004 0.000 1.090 102 I CA -0.693 60.607 61.300 -0.000 0.000 1.314 102 I CB 0.394 38.394 38.000 -0.001 0.000 1.423 102 I HN 0.672 nan 8.210 nan 0.000 0.503 103 A N 6.782 129.600 122.820 -0.004 0.000 2.608 103 A HA -0.106 4.216 4.320 0.004 0.000 0.239 103 A C 1.195 178.770 177.584 -0.014 0.000 1.018 103 A CA 0.297 52.329 52.037 -0.007 0.000 0.766 103 A CB 0.005 19.001 19.000 -0.006 0.000 0.928 103 A HN 0.885 nan 8.150 nan 0.000 0.512 104 Q N 0.208 119.998 119.800 -0.017 0.000 2.284 104 Q HA -0.280 4.062 4.340 0.004 0.000 0.205 104 Q C 1.386 177.367 176.000 -0.032 0.000 0.682 104 Q CA 1.813 57.601 55.803 -0.027 0.000 1.401 104 Q CB -2.302 26.416 28.738 -0.034 0.000 1.643 104 Q HN 1.491 nan 8.270 nan 0.000 0.717 105 G N 0.385 109.172 108.800 -0.022 0.000 2.475 105 G HA2 0.050 4.012 3.960 0.004 0.000 0.220 105 G HA3 0.050 4.012 3.960 0.004 0.000 0.220 105 G C 1.003 175.892 174.900 -0.017 0.000 1.125 105 G CA 1.376 46.465 45.100 -0.019 0.000 0.755 105 G HN 1.069 nan 8.290 nan 0.000 0.565 106 G N -1.470 107.321 108.800 -0.016 0.000 2.692 106 G HA2 0.113 4.075 3.960 0.004 0.000 0.248 106 G HA3 0.113 4.075 3.960 0.004 0.000 0.248 106 G C 0.045 174.941 174.900 -0.006 0.000 1.340 106 G CA 0.831 45.924 45.100 -0.012 0.000 0.896 106 G HN 1.686 nan 8.290 nan 0.000 0.570 107 V N -2.454 117.458 119.914 -0.004 0.000 3.074 107 V HA 0.838 4.960 4.120 0.004 0.000 0.314 107 V C 0.711 176.807 176.094 0.002 0.000 1.117 107 V CA -1.310 60.990 62.300 -0.000 0.000 1.014 107 V CB 1.786 33.609 31.823 -0.000 0.000 1.057 107 V HN 1.062 nan 8.190 nan 0.000 0.438 108 L N 2.362 123.588 121.223 0.004 0.000 2.416 108 L HA 0.384 4.726 4.340 0.004 0.000 0.272 108 L C -2.039 174.834 176.870 0.005 0.000 1.161 108 L CA -1.294 53.550 54.840 0.006 0.000 0.845 108 L CB 0.753 42.816 42.059 0.007 0.000 1.119 108 L HN 0.571 nan 8.230 nan 0.000 0.464 109 P HA 0.125 nan 4.420 nan 0.000 0.269 109 P C -1.041 176.262 177.300 0.005 0.000 1.263 109 P CA 0.053 63.156 63.100 0.005 0.000 0.813 109 P CB 0.276 31.980 31.700 0.007 0.000 0.868 110 N N 3.779 122.481 118.700 0.004 0.000 2.542 110 N HA 0.320 5.062 4.740 0.004 0.000 0.288 110 N C -1.722 173.790 175.510 0.003 0.000 1.115 110 N CA -0.412 52.641 53.050 0.004 0.000 0.924 110 N CB 0.917 39.406 38.487 0.004 0.000 1.526 110 N HN 0.105 nan 8.380 nan 0.000 0.515 111 I N 2.384 122.956 120.570 0.003 0.000 2.406 111 I HA 0.279 4.451 4.170 0.004 0.000 0.290 111 I C 0.230 176.348 176.117 0.002 0.000 0.999 111 I CA -0.887 60.414 61.300 0.002 0.000 1.124 111 I CB 1.741 39.743 38.000 0.002 0.000 1.289 111 I HN 0.312 nan 8.210 nan 0.000 0.441 112 Q N 3.336 123.138 119.800 0.002 0.000 2.395 112 Q HA 0.095 4.437 4.340 0.004 0.000 0.271 112 Q C 1.083 177.084 176.000 0.002 0.000 1.026 112 Q CA 0.197 56.001 55.803 0.002 0.000 0.900 112 Q CB 1.099 29.838 28.738 0.002 0.000 1.266 112 Q HN 0.694 nan 8.270 nan 0.000 0.430 113 S N 1.465 117.166 115.700 0.002 0.000 2.365 113 S HA -0.165 4.307 4.470 0.004 0.000 0.221 113 S C 1.833 176.434 174.600 0.002 0.000 1.037 113 S CA 1.810 60.011 58.200 0.002 0.000 1.060 113 S CB -0.363 62.838 63.200 0.002 0.000 0.974 113 S HN 0.647 nan 8.310 nan 0.000 0.427 114 V N 1.138 121.052 119.914 0.001 0.000 3.099 114 V HA -0.087 4.035 4.120 0.004 0.000 0.269 114 V C 1.471 177.565 176.094 0.001 0.000 1.150 114 V CA 1.351 63.652 62.300 0.001 0.000 1.165 114 V CB -1.345 30.479 31.823 0.001 0.000 0.756 114 V HN 0.430 nan 8.190 nan 0.000 0.527 115 L N -1.014 120.210 121.223 0.001 0.000 2.585 115 L HA 0.366 4.708 4.340 0.004 0.000 0.226 115 L C 0.824 177.695 176.870 0.001 0.000 1.113 115 L CA 0.076 54.917 54.840 0.001 0.000 0.876 115 L CB -0.136 41.924 42.059 0.001 0.000 1.072 115 L HN 0.238 nan 8.230 nan 0.000 0.468 116 L N 2.306 123.529 121.223 0.001 0.000 2.326 116 L HA 0.305 4.647 4.340 0.004 0.000 0.278 116 L C -1.604 175.267 176.870 0.001 0.000 1.092 116 L CA -1.848 52.993 54.840 0.001 0.000 0.810 116 L CB 0.526 42.586 42.059 0.002 0.000 1.153 116 L HN -0.085 nan 8.230 nan 0.000 0.439 117 P HA 0.093 nan 4.420 nan 0.000 0.267 117 P C -1.129 176.172 177.300 0.001 0.000 1.200 117 P CA -0.269 62.832 63.100 0.001 0.000 0.772 117 P CB 0.507 32.208 31.700 0.001 0.000 0.855 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.322 4.320 0.004 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543