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 3mgs_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.611 176.600 0.018 0.000 0.988 15 K CA 0.000 56.295 56.287 0.014 0.000 0.838 15 K CB 0.000 32.508 32.500 0.013 0.000 1.064 16 T N 0.948 115.514 114.554 0.020 0.000 2.802 16 T HA 0.222 4.573 4.350 0.001 0.000 0.305 16 T C 1.067 175.785 174.700 0.030 0.000 1.053 16 T CA -0.454 61.661 62.100 0.025 0.000 1.058 16 T CB 1.030 69.914 68.868 0.027 0.000 0.988 16 T HN 0.698 nan 8.240 nan 0.000 0.539 17 R N 0.621 121.144 120.500 0.038 0.000 2.153 17 R HA 0.002 4.343 4.340 0.001 0.000 0.218 17 R C 2.812 179.136 176.300 0.041 0.000 1.072 17 R CA 0.911 57.036 56.100 0.042 0.000 0.990 17 R CB -0.374 29.961 30.300 0.058 0.000 0.889 17 R HN 0.658 nan 8.270 nan 0.000 0.452 18 S N 0.938 116.665 115.700 0.045 0.000 2.348 18 S HA -0.158 4.313 4.470 0.001 0.000 0.221 18 S C 2.157 176.780 174.600 0.038 0.000 1.033 18 S CA 1.796 60.026 58.200 0.050 0.000 1.010 18 S CB -0.212 63.025 63.200 0.061 0.000 0.891 18 S HN 0.481 nan 8.310 nan 0.000 0.442 19 S N 2.332 118.051 115.700 0.032 0.000 2.368 19 S HA -0.157 4.314 4.470 0.001 0.000 0.225 19 S C 1.842 176.452 174.600 0.017 0.000 1.030 19 S CA 1.282 59.496 58.200 0.023 0.000 0.999 19 S CB -0.485 62.727 63.200 0.020 0.000 0.844 19 S HN 0.491 nan 8.310 nan 0.000 0.459 20 R N 1.742 122.254 120.500 0.019 0.000 2.120 20 R HA 0.059 4.400 4.340 0.001 0.000 0.234 20 R C 1.943 178.249 176.300 0.011 0.000 1.123 20 R CA 1.312 57.422 56.100 0.015 0.000 0.975 20 R CB -0.591 29.720 30.300 0.019 0.000 0.866 20 R HN 0.531 nan 8.270 nan 0.000 0.446 21 A N -0.546 122.282 122.820 0.013 0.000 2.308 21 A HA 0.309 4.630 4.320 0.001 0.000 0.217 21 A C 1.011 178.592 177.584 -0.006 0.000 1.216 21 A CA 0.344 52.383 52.037 0.002 0.000 0.864 21 A CB 0.085 19.088 19.000 0.005 0.000 0.902 21 A HN 0.510 nan 8.150 nan 0.000 0.499 22 G N -0.417 108.384 108.800 0.002 0.000 2.256 22 G HA2 -0.186 3.775 3.960 0.001 0.000 0.272 22 G HA3 -0.186 3.775 3.960 0.001 0.000 0.272 22 G C -0.214 174.688 174.900 0.003 0.000 1.076 22 G CA 0.513 45.612 45.100 -0.001 0.000 0.882 22 G HN 0.486 nan 8.290 nan 0.000 0.497 23 L N -1.156 120.080 121.223 0.023 0.000 2.354 23 L HA 0.494 4.835 4.340 0.001 0.000 0.264 23 L C 1.116 178.036 176.870 0.082 0.000 1.008 23 L CA -1.299 53.567 54.840 0.043 0.000 0.819 23 L CB 1.654 43.743 42.059 0.051 0.000 1.339 23 L HN -0.012 nan 8.230 nan 0.000 0.420 24 Q N 0.652 120.529 119.800 0.128 0.000 2.204 24 Q HA 0.178 4.519 4.340 0.001 0.000 0.198 24 Q C -0.023 176.144 176.000 0.278 0.000 0.946 24 Q CA 0.824 56.737 55.803 0.184 0.000 0.859 24 Q CB 0.176 29.044 28.738 0.216 0.000 0.946 24 Q HN 0.326 nan 8.270 nan 0.000 0.474 25 F N 2.996 122.952 119.950 0.011 0.000 2.459 25 F HA 0.184 4.711 4.527 0.001 0.000 0.346 25 F C -1.683 174.128 175.800 0.017 0.000 1.128 25 F CA -2.790 55.218 58.000 0.014 0.000 1.268 25 F CB 0.215 39.224 39.000 0.015 0.000 1.161 25 F HN -0.093 nan 8.300 nan 0.000 0.583 26 P HA 0.095 nan 4.420 nan 0.000 0.279 26 P C 0.623 177.975 177.300 0.086 0.000 1.318 26 P CA 0.106 63.239 63.100 0.054 0.000 0.819 26 P CB 0.839 32.534 31.700 -0.008 0.000 0.927 27 V N 4.014 123.983 119.914 0.092 0.000 2.407 27 V HA -0.177 3.944 4.120 0.001 0.000 0.248 27 V C 2.670 178.833 176.094 0.115 0.000 1.055 27 V CA 2.677 65.033 62.300 0.094 0.000 1.049 27 V CB -1.510 30.359 31.823 0.077 0.000 0.662 27 V HN 0.611 nan 8.190 nan 0.000 0.455 28 G N -0.330 108.530 108.800 0.099 0.000 2.421 28 G HA2 -0.298 3.663 3.960 0.001 0.000 0.216 28 G HA3 -0.298 3.663 3.960 0.001 0.000 0.216 28 G C 1.718 176.678 174.900 0.100 0.000 1.171 28 G CA 0.999 46.161 45.100 0.103 0.000 0.775 28 G HN 0.432 nan 8.290 nan 0.000 0.543 29 R N -0.129 120.412 120.500 0.068 0.000 2.070 29 R HA -0.051 4.290 4.340 0.001 0.000 0.233 29 R C 2.715 179.064 176.300 0.082 0.000 1.137 29 R CA 1.627 57.759 56.100 0.054 0.000 0.945 29 R CB -0.566 29.745 30.300 0.019 0.000 0.845 29 R HN 0.214 nan 8.270 nan 0.000 0.430 30 V N 0.942 120.910 119.914 0.090 0.000 2.278 30 V HA -0.323 3.797 4.120 0.001 0.000 0.251 30 V C 2.449 178.622 176.094 0.133 0.000 1.062 30 V CA 2.287 64.644 62.300 0.096 0.000 1.038 30 V CB -0.929 30.950 31.823 0.094 0.000 0.646 30 V HN 0.506 nan 8.190 nan 0.000 0.447 31 H N 0.481 119.575 119.070 0.040 0.000 2.290 31 H HA -0.176 4.382 4.556 0.003 0.000 0.298 31 H C 2.502 177.855 175.328 0.041 0.000 1.087 31 H CA 2.498 58.568 56.048 0.038 0.000 1.291 31 H CB -0.240 29.543 29.762 0.034 0.000 1.369 31 H HN 0.310 nan 8.280 nan 0.000 0.492 32 R N 0.033 120.628 120.500 0.158 0.000 2.080 32 R HA -0.116 4.225 4.340 0.001 0.000 0.236 32 R C 2.696 179.054 176.300 0.096 0.000 1.137 32 R CA 1.733 57.872 56.100 0.065 0.000 0.943 32 R CB -0.329 29.991 30.300 0.034 0.000 0.846 32 R HN 0.308 nan 8.270 nan 0.000 0.431 33 L N 0.649 121.935 121.223 0.106 0.000 2.131 33 L HA -0.184 4.157 4.340 0.001 0.000 0.210 33 L C 2.412 179.388 176.870 0.176 0.000 1.092 33 L CA 0.897 55.807 54.840 0.117 0.000 0.759 33 L CB -0.318 41.799 42.059 0.098 0.000 0.903 33 L HN 0.309 nan 8.230 nan 0.000 0.435 34 L N -0.664 120.662 121.223 0.171 0.000 2.141 34 L HA -0.157 4.184 4.340 0.001 0.000 0.209 34 L C 2.851 179.876 176.870 0.259 0.000 1.094 34 L CA 1.122 56.083 54.840 0.201 0.000 0.763 34 L CB -0.324 41.803 42.059 0.114 0.000 0.908 34 L HN 0.259 nan 8.230 nan 0.000 0.437 35 R N 0.040 120.655 120.500 0.191 0.000 2.057 35 R HA -0.169 4.172 4.340 0.001 0.000 0.229 35 R C 2.239 178.601 176.300 0.102 0.000 1.136 35 R CA 1.070 57.249 56.100 0.132 0.000 0.952 35 R CB -0.348 29.994 30.300 0.070 0.000 0.848 35 R HN 0.175 nan 8.270 nan 0.000 0.430 36 K N 0.502 120.955 120.400 0.089 0.000 2.218 36 K HA -0.136 4.185 4.320 0.001 0.000 0.205 36 K C 1.842 178.464 176.600 0.037 0.000 1.046 36 K CA 1.522 57.843 56.287 0.056 0.000 0.933 36 K CB -0.158 32.375 32.500 0.056 0.000 0.728 36 K HN 0.321 nan 8.250 nan 0.000 0.454 37 G N -0.072 108.783 108.800 0.090 0.000 2.683 37 G HA2 -0.116 3.845 3.960 0.001 0.000 0.213 37 G HA3 -0.116 3.845 3.960 0.001 0.000 0.213 37 G C -0.307 174.337 174.900 -0.427 0.000 1.142 37 G CA 0.237 45.288 45.100 -0.082 0.000 0.793 37 G HN 0.561 nan 8.290 nan 0.000 0.534 38 N N -1.477 117.116 118.700 -0.179 0.000 2.726 38 N HA -0.195 4.546 4.740 0.001 0.000 0.253 38 N C 0.049 175.408 175.510 -0.252 0.000 1.059 38 N CA 0.237 53.186 53.050 -0.168 0.000 0.701 38 N CB -1.160 37.233 38.487 -0.157 0.000 0.899 38 N HN 0.481 nan 8.380 nan 0.000 0.548 39 Y N -0.649 119.661 120.300 0.017 0.000 2.479 39 Y HA 0.511 5.061 4.550 0.001 0.000 0.283 39 Y C 1.309 177.215 175.900 0.011 0.000 1.109 39 Y CA 0.737 58.845 58.100 0.014 0.000 1.239 39 Y CB 0.684 39.153 38.460 0.015 0.000 1.108 39 Y HN 0.423 nan 8.280 nan 0.000 0.548 40 A N -0.884 122.029 122.820 0.155 0.000 2.599 40 A HA 0.487 4.808 4.320 0.001 0.000 0.290 40 A C 0.131 177.755 177.584 0.066 0.000 1.101 40 A CA -0.543 51.547 52.037 0.089 0.000 0.674 40 A CB 0.777 19.826 19.000 0.082 0.000 1.277 40 A HN -0.049 nan 8.150 nan 0.000 0.419 41 E N 0.030 120.257 120.200 0.045 0.000 2.077 41 E HA -0.052 4.299 4.350 0.001 0.000 0.193 41 E C 0.493 177.120 176.600 0.045 0.000 0.989 41 E CA 1.586 58.008 56.400 0.036 0.000 0.800 41 E CB -0.006 29.709 29.700 0.025 0.000 0.746 41 E HN 0.519 nan 8.360 nan 0.000 0.452 42 R N -1.401 119.129 120.500 0.050 0.000 2.807 42 R HA 0.606 4.947 4.340 0.001 0.000 0.276 42 R C -1.387 174.957 176.300 0.073 0.000 0.979 42 R CA -0.798 55.337 56.100 0.058 0.000 0.928 42 R CB 2.612 32.939 30.300 0.044 0.000 1.191 42 R HN -0.212 nan 8.270 nan 0.000 0.471 43 V N 1.737 121.713 119.914 0.103 0.000 2.380 43 V HA 0.392 4.513 4.120 0.001 0.000 0.286 43 V C 0.451 176.601 176.094 0.093 0.000 1.015 43 V CA -0.913 61.450 62.300 0.105 0.000 0.834 43 V CB 1.567 33.497 31.823 0.179 0.000 1.009 43 V HN 0.963 nan 8.190 nan 0.000 0.428 44 G N 3.042 111.856 108.800 0.023 0.000 2.559 44 G HA2 0.342 4.303 3.960 0.001 0.000 0.235 44 G HA3 0.342 4.303 3.960 0.001 0.000 0.235 44 G C 1.080 175.951 174.900 -0.049 0.000 1.266 44 G CA 0.275 45.377 45.100 0.005 0.000 0.847 44 G HN 1.055 nan 8.290 nan 0.000 0.583 45 A N 1.145 123.960 122.820 -0.009 0.000 2.066 45 A HA 0.153 4.474 4.320 0.001 0.000 0.218 45 A C 2.423 179.961 177.584 -0.076 0.000 1.157 45 A CA 1.815 53.836 52.037 -0.026 0.000 0.670 45 A CB -0.258 18.773 19.000 0.052 0.000 0.804 45 A HN 1.007 nan 8.150 nan 0.000 0.453 46 G N -1.119 107.655 108.800 -0.044 0.000 2.712 46 G HA2 0.225 4.186 3.960 0.001 0.000 0.212 46 G HA3 0.225 4.186 3.960 0.001 0.000 0.212 46 G C 1.464 176.354 174.900 -0.017 0.000 1.142 46 G CA 0.960 46.053 45.100 -0.012 0.000 0.789 46 G HN 0.631 nan 8.290 nan 0.000 0.535 47 A N 2.018 124.783 122.820 -0.092 0.000 1.873 47 A HA 0.087 4.408 4.320 0.001 0.000 0.215 47 A C 0.831 178.367 177.584 -0.081 0.000 1.186 47 A CA 1.606 53.587 52.037 -0.093 0.000 0.616 47 A CB -0.891 18.036 19.000 -0.122 0.000 0.823 47 A HN 0.348 nan 8.150 nan 0.000 0.442 48 P HA -0.029 nan 4.420 nan 0.000 0.223 48 P C 1.482 178.775 177.300 -0.010 0.000 1.151 48 P CA 0.915 63.949 63.100 -0.111 0.000 0.787 48 P CB -0.043 31.530 31.700 -0.212 0.000 0.788 49 V N -0.810 119.102 119.914 -0.004 0.000 2.283 49 V HA -0.218 3.903 4.120 0.001 0.000 0.243 49 V C 2.526 178.653 176.094 0.055 0.000 1.039 49 V CA 1.485 63.801 62.300 0.028 0.000 1.016 49 V CB -1.425 30.410 31.823 0.020 0.000 0.650 49 V HN -0.033 nan 8.190 nan 0.000 0.449 50 Y N -0.176 120.099 120.300 -0.043 0.000 2.207 50 Y HA -0.284 4.266 4.550 0.001 0.000 0.287 50 Y C 2.262 178.143 175.900 -0.031 0.000 1.156 50 Y CA 1.908 59.985 58.100 -0.039 0.000 1.182 50 Y CB 0.084 38.517 38.460 -0.044 0.000 0.979 50 Y HN 0.227 nan 8.280 nan 0.000 0.521 51 L N -0.164 121.176 121.223 0.196 0.000 2.068 51 L HA 0.023 4.364 4.340 0.001 0.000 0.204 51 L C 2.501 179.424 176.870 0.088 0.000 1.076 51 L CA 1.865 56.782 54.840 0.129 0.000 0.753 51 L CB -1.238 40.859 42.059 0.063 0.000 0.910 51 L HN 0.169 nan 8.230 nan 0.000 0.439 52 A N -0.183 122.692 122.820 0.092 0.000 1.927 52 A HA -0.249 4.071 4.320 0.001 0.000 0.220 52 A C 2.445 180.027 177.584 -0.003 0.000 1.185 52 A CA 2.226 54.340 52.037 0.129 0.000 0.639 52 A CB -1.254 17.834 19.000 0.146 0.000 0.820 52 A HN 0.592 nan 8.150 nan 0.000 0.451 53 A N -0.743 122.051 122.820 -0.043 0.000 1.858 53 A HA -0.027 4.294 4.320 0.001 0.000 0.216 53 A C 2.260 179.772 177.584 -0.120 0.000 1.190 53 A CA 1.903 53.865 52.037 -0.125 0.000 0.617 53 A CB -1.098 17.783 19.000 -0.199 0.000 0.827 53 A HN 0.455 nan 8.150 nan 0.000 0.443 54 V N 0.138 120.019 119.914 -0.056 0.000 2.287 54 V HA -0.273 3.848 4.120 0.001 0.000 0.248 54 V C 2.611 178.696 176.094 -0.015 0.000 1.053 54 V CA 2.062 64.379 62.300 0.029 0.000 1.027 54 V CB -0.809 31.073 31.823 0.098 0.000 0.646 54 V HN 0.557 nan 8.190 nan 0.000 0.447 55 L N -0.263 120.921 121.223 -0.065 0.000 2.017 55 L HA -0.222 4.119 4.340 0.001 0.000 0.208 55 L C 2.616 179.201 176.870 -0.475 0.000 1.073 55 L CA 2.147 56.923 54.840 -0.106 0.000 0.745 55 L CB -0.635 41.497 42.059 0.121 0.000 0.894 55 L HN 0.409 nan 8.230 nan 0.000 0.432 56 E N -0.464 119.188 120.200 -0.914 0.000 2.110 56 E HA -0.293 4.058 4.350 0.001 0.000 0.193 56 E C 2.214 178.538 176.600 -0.461 0.000 0.988 56 E CA 1.406 57.048 56.400 -1.262 0.000 0.804 56 E CB -0.160 28.950 29.700 -0.983 0.000 0.745 56 E HN 0.462 nan 8.360 nan 0.000 0.458 57 Y N 1.214 121.306 120.300 -0.347 0.000 2.145 57 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 57 Y C 1.852 177.664 175.900 -0.146 0.000 1.145 57 Y CA 1.654 59.632 58.100 -0.203 0.000 1.148 57 Y CB -0.474 37.892 38.460 -0.157 0.000 0.981 57 Y HN 0.019 nan 8.280 nan 0.000 0.507 58 L N -0.707 120.220 121.223 -0.493 0.000 2.056 58 L HA -0.207 4.134 4.340 0.001 0.000 0.207 58 L C 2.368 179.060 176.870 -0.296 0.000 1.078 58 L CA 1.778 56.322 54.840 -0.493 0.000 0.749 58 L CB -1.032 40.877 42.059 -0.249 0.000 0.901 58 L HN 0.169 nan 8.230 nan 0.000 0.433 59 T N 0.062 114.496 114.554 -0.200 0.000 2.720 59 T HA -0.240 4.111 4.350 0.001 0.000 0.268 59 T C 2.028 176.673 174.700 -0.092 0.000 1.037 59 T CA 1.489 63.543 62.100 -0.077 0.000 1.144 59 T CB -0.303 68.586 68.868 0.035 0.000 0.864 59 T HN 0.467 nan 8.240 nan 0.000 0.444 60 A N 1.290 124.024 122.820 -0.143 0.000 1.902 60 A HA -0.112 4.208 4.320 0.001 0.000 0.217 60 A C 2.222 179.742 177.584 -0.107 0.000 1.181 60 A CA 1.958 53.943 52.037 -0.088 0.000 0.623 60 A CB -0.606 18.364 19.000 -0.049 0.000 0.818 60 A HN 0.460 nan 8.150 nan 0.000 0.443 61 E N 0.100 120.165 120.200 -0.224 0.000 2.051 61 E HA -0.164 4.187 4.350 0.001 0.000 0.192 61 E C 1.721 178.248 176.600 -0.122 0.000 0.991 61 E CA 1.571 57.843 56.400 -0.212 0.000 0.799 61 E CB -0.344 29.111 29.700 -0.409 0.000 0.748 61 E HN 0.610 nan 8.360 nan 0.000 0.449 62 I N -0.485 120.015 120.570 -0.116 0.000 2.500 62 I HA -0.111 4.060 4.170 0.001 0.000 0.252 62 I C 1.799 177.898 176.117 -0.031 0.000 1.142 62 I CA 0.555 61.818 61.300 -0.062 0.000 1.451 62 I CB 0.113 38.081 38.000 -0.053 0.000 1.093 62 I HN 0.157 nan 8.210 nan 0.000 0.430 63 L N 0.494 121.700 121.223 -0.028 0.000 2.156 63 L HA -0.168 4.173 4.340 0.001 0.000 0.208 63 L C 2.430 179.293 176.870 -0.012 0.000 1.095 63 L CA 1.058 55.894 54.840 -0.007 0.000 0.770 63 L CB -0.513 41.550 42.059 0.006 0.000 0.914 63 L HN 0.279 nan 8.230 nan 0.000 0.439 64 E N 1.001 121.188 120.200 -0.021 0.000 2.031 64 E HA -0.213 4.137 4.350 0.001 0.000 0.193 64 E C 2.160 178.749 176.600 -0.018 0.000 0.994 64 E CA 1.551 57.941 56.400 -0.017 0.000 0.800 64 E CB -0.221 29.470 29.700 -0.016 0.000 0.752 64 E HN 0.366 nan 8.360 nan 0.000 0.447 65 L N -0.280 120.931 121.223 -0.020 0.000 2.156 65 L HA 0.009 4.350 4.340 0.001 0.000 0.208 65 L C 2.479 179.344 176.870 -0.009 0.000 1.095 65 L CA 0.821 55.652 54.840 -0.015 0.000 0.770 65 L CB -0.477 41.573 42.059 -0.015 0.000 0.914 65 L HN 0.233 nan 8.230 nan 0.000 0.439 66 A N 0.480 123.299 122.820 -0.001 0.000 1.855 66 A HA -0.081 4.240 4.320 0.001 0.000 0.215 66 A C 2.421 179.990 177.584 -0.026 0.000 1.191 66 A CA 1.511 53.560 52.037 0.020 0.000 0.613 66 A CB -1.358 17.669 19.000 0.045 0.000 0.829 66 A HN 0.393 nan 8.150 nan 0.000 0.442 67 G N 0.306 109.086 108.800 -0.033 0.000 2.505 67 G HA2 -0.369 3.592 3.960 0.001 0.000 0.220 67 G HA3 -0.369 3.592 3.960 0.001 0.000 0.220 67 G C 1.395 176.242 174.900 -0.089 0.000 1.145 67 G CA 1.429 46.490 45.100 -0.064 0.000 0.761 67 G HN 0.530 nan 8.290 nan 0.000 0.571 68 N N 1.152 119.816 118.700 -0.060 0.000 2.120 68 N HA -0.050 4.691 4.740 0.001 0.000 0.188 68 N C 2.479 177.941 175.510 -0.080 0.000 1.024 68 N CA 1.396 54.411 53.050 -0.057 0.000 0.852 68 N CB -0.628 37.840 38.487 -0.032 0.000 1.003 68 N HN 0.340 nan 8.380 nan 0.000 0.424 69 A N 0.808 123.580 122.820 -0.080 0.000 1.930 69 A HA 0.100 4.421 4.320 0.001 0.000 0.217 69 A C 2.336 179.771 177.584 -0.249 0.000 1.175 69 A CA 1.691 53.682 52.037 -0.077 0.000 0.627 69 A CB -0.772 18.238 19.000 0.016 0.000 0.815 69 A HN 0.300 nan 8.150 nan 0.000 0.443 70 A N -0.150 122.363 122.820 -0.512 0.000 1.908 70 A HA -0.215 4.106 4.320 0.001 0.000 0.218 70 A C 2.290 179.661 177.584 -0.355 0.000 1.181 70 A CA 1.816 53.333 52.037 -0.866 0.000 0.627 70 A CB -0.521 18.113 19.000 -0.610 0.000 0.818 70 A HN 0.536 nan 8.150 nan 0.000 0.445 71 R N -0.428 119.951 120.500 -0.201 0.000 2.066 71 R HA -0.139 4.201 4.340 0.001 0.000 0.232 71 R C 1.265 177.520 176.300 -0.076 0.000 1.131 71 R CA 1.633 57.668 56.100 -0.108 0.000 0.955 71 R CB -0.432 29.824 30.300 -0.074 0.000 0.851 71 R HN 0.454 nan 8.270 nan 0.000 0.432 72 D N 0.474 120.832 120.400 -0.069 0.000 2.271 72 D HA -0.141 4.500 4.640 0.001 0.000 0.207 72 D C 0.597 176.885 176.300 -0.020 0.000 0.983 72 D CA 0.977 54.956 54.000 -0.035 0.000 0.878 72 D CB -0.162 40.625 40.800 -0.023 0.000 0.920 72 D HN 0.326 nan 8.370 nan 0.000 0.479 73 N N 0.412 119.095 118.700 -0.029 0.000 2.238 73 N HA 0.031 4.772 4.740 0.001 0.000 0.222 73 N C -0.222 175.294 175.510 0.011 0.000 1.133 73 N CA -0.046 53.013 53.050 0.015 0.000 0.854 73 N CB 0.805 39.343 38.487 0.084 0.000 1.041 73 N HN 0.137 nan 8.380 nan 0.000 0.510 74 K N 0.410 120.801 120.400 -0.015 0.000 3.129 74 K HA -0.147 4.174 4.320 0.001 0.000 0.273 74 K C -0.579 176.018 176.600 -0.005 0.000 1.123 74 K CA 0.887 57.169 56.287 -0.010 0.000 0.800 74 K CB -0.802 31.699 32.500 0.002 0.000 1.238 74 K HN 0.153 nan 8.250 nan 0.000 0.492 75 K N -0.103 120.282 120.400 -0.025 0.000 2.267 75 K HA 0.309 4.630 4.320 0.001 0.000 0.246 75 K C 1.232 177.809 176.600 -0.039 0.000 0.954 75 K CA -0.213 56.070 56.287 -0.006 0.000 0.824 75 K CB 1.768 34.301 32.500 0.054 0.000 1.167 75 K HN 0.169 nan 8.250 nan 0.000 0.431 76 T N -2.312 112.237 114.554 -0.008 0.000 3.003 76 T HA 0.136 4.487 4.350 0.001 0.000 0.261 76 T C 0.480 175.180 174.700 0.000 0.000 1.003 76 T CA -0.091 62.000 62.100 -0.015 0.000 0.917 76 T CB 0.375 69.240 68.868 -0.005 0.000 1.084 76 T HN 0.445 nan 8.240 nan 0.000 0.522 77 R N 1.266 121.785 120.500 0.032 0.000 2.310 77 R HA 0.569 4.910 4.340 0.001 0.000 0.324 77 R C -0.889 175.487 176.300 0.127 0.000 0.955 77 R CA -0.883 55.252 56.100 0.058 0.000 0.830 77 R CB 0.643 30.977 30.300 0.056 0.000 1.154 77 R HN 0.330 nan 8.270 nan 0.000 0.458 78 I N 7.171 127.813 120.570 0.121 0.000 2.662 78 I HA 0.016 4.187 4.170 0.001 0.000 0.285 78 I C 0.862 177.108 176.117 0.216 0.000 1.161 78 I CA 0.349 61.804 61.300 0.259 0.000 1.415 78 I CB 0.282 38.362 38.000 0.134 0.000 1.385 78 I HN 0.535 nan 8.210 nan 0.000 0.552 79 I N 4.684 125.381 120.570 0.212 0.000 3.076 79 I HA 0.480 4.651 4.170 0.001 0.000 0.313 79 I C -2.145 173.907 176.117 -0.110 0.000 1.053 79 I CA -2.404 58.865 61.300 -0.050 0.000 1.048 79 I CB 0.931 38.834 38.000 -0.163 0.000 1.264 79 I HN 0.225 nan 8.210 nan 0.000 0.498 80 P HA -0.130 nan 4.420 nan 0.000 0.218 80 P C 1.404 178.641 177.300 -0.105 0.000 1.148 80 P CA 1.177 64.235 63.100 -0.069 0.000 0.822 80 P CB -0.044 31.625 31.700 -0.051 0.000 0.784 81 R N 0.057 120.436 120.500 -0.202 0.000 2.134 81 R HA -0.227 4.113 4.340 0.001 0.000 0.248 81 R C 2.027 178.256 176.300 -0.119 0.000 1.143 81 R CA 2.081 58.062 56.100 -0.198 0.000 0.957 81 R CB -1.659 28.472 30.300 -0.281 0.000 0.867 81 R HN 0.362 nan 8.270 nan 0.000 0.441 82 H N -0.627 118.442 119.070 -0.001 0.000 2.353 82 H HA -0.030 4.526 4.556 0.001 0.000 0.300 82 H C 2.059 177.385 175.328 -0.004 0.000 1.090 82 H CA 1.413 57.460 56.048 -0.002 0.000 1.327 82 H CB -0.093 29.668 29.762 -0.002 0.000 1.383 82 H HN 0.112 nan 8.280 nan 0.000 0.508 83 L N 0.404 121.686 121.223 0.097 0.000 2.012 83 L HA -0.256 4.085 4.340 0.001 0.000 0.210 83 L C 2.748 179.635 176.870 0.029 0.000 1.073 83 L CA 1.516 56.386 54.840 0.050 0.000 0.748 83 L CB -0.392 41.684 42.059 0.028 0.000 0.891 83 L HN 0.293 nan 8.230 nan 0.000 0.431 84 Q N 0.599 120.407 119.800 0.014 0.000 2.030 84 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 84 Q C 2.195 178.205 176.000 0.017 0.000 0.986 84 Q CA 1.856 57.663 55.803 0.007 0.000 0.843 84 Q CB -0.441 28.294 28.738 -0.006 0.000 0.904 84 Q HN 0.418 nan 8.270 nan 0.000 0.420 85 L N 0.022 121.264 121.223 0.031 0.000 2.013 85 L HA -0.273 4.068 4.340 0.001 0.000 0.212 85 L C 2.518 179.406 176.870 0.030 0.000 1.073 85 L CA 1.351 56.214 54.840 0.038 0.000 0.753 85 L CB -0.967 41.133 42.059 0.069 0.000 0.890 85 L HN 0.445 nan 8.230 nan 0.000 0.432 86 A N -0.487 122.354 122.820 0.035 0.000 1.883 86 A HA -0.168 4.153 4.320 0.001 0.000 0.217 86 A C 2.304 179.892 177.584 0.007 0.000 1.186 86 A CA 2.047 54.095 52.037 0.019 0.000 0.624 86 A CB -0.851 18.161 19.000 0.020 0.000 0.822 86 A HN 0.219 nan 8.150 nan 0.000 0.444 87 V N -0.018 119.900 119.914 0.006 0.000 2.307 87 V HA -0.168 3.952 4.120 0.001 0.000 0.245 87 V C 2.629 178.724 176.094 0.001 0.000 1.045 87 V CA 1.907 64.207 62.300 -0.001 0.000 1.024 87 V CB -0.726 31.097 31.823 -0.001 0.000 0.651 87 V HN 0.439 nan 8.190 nan 0.000 0.449 88 R N 0.281 120.783 120.500 0.005 0.000 2.193 88 R HA 0.065 4.406 4.340 0.001 0.000 0.213 88 R C 1.687 177.989 176.300 0.005 0.000 1.055 88 R CA 0.459 56.562 56.100 0.004 0.000 0.995 88 R CB -0.804 29.499 30.300 0.005 0.000 0.893 88 R HN 0.485 nan 8.270 nan 0.000 0.459 89 N N 1.156 119.860 118.700 0.006 0.000 2.467 89 N HA -0.079 4.662 4.740 0.001 0.000 0.184 89 N C -0.483 175.029 175.510 0.003 0.000 1.106 89 N CA 0.443 53.496 53.050 0.006 0.000 0.892 89 N CB 0.159 38.651 38.487 0.008 0.000 0.969 89 N HN 0.239 nan 8.380 nan 0.000 0.454 90 D N 0.262 120.663 120.400 0.001 0.000 2.414 90 D HA 0.089 4.730 4.640 0.001 0.000 0.232 90 D C 0.949 177.249 176.300 -0.000 0.000 1.070 90 D CA -0.383 53.616 54.000 -0.001 0.000 0.839 90 D CB 1.316 42.113 40.800 -0.006 0.000 1.079 90 D HN -0.094 nan 8.370 nan 0.000 0.521 91 E N 2.575 122.776 120.200 0.002 0.000 2.114 91 E HA -0.273 4.078 4.350 0.001 0.000 0.199 91 E C 0.865 177.467 176.600 0.003 0.000 1.008 91 E CA 1.432 57.834 56.400 0.003 0.000 0.810 91 E CB 0.379 30.082 29.700 0.005 0.000 0.739 91 E HN 0.666 nan 8.360 nan 0.000 0.456 92 E N -0.075 120.127 120.200 0.003 0.000 2.051 92 E HA -0.105 4.246 4.350 0.001 0.000 0.189 92 E C 2.370 178.968 176.600 -0.003 0.000 0.979 92 E CA 0.502 56.904 56.400 0.004 0.000 0.803 92 E CB -0.038 29.668 29.700 0.009 0.000 0.761 92 E HN 0.262 nan 8.360 nan 0.000 0.451 93 L N 1.441 122.658 121.223 -0.011 0.000 2.131 93 L HA -0.206 4.135 4.340 0.001 0.000 0.210 93 L C 2.366 179.231 176.870 -0.008 0.000 1.092 93 L CA 1.015 55.844 54.840 -0.017 0.000 0.759 93 L CB -0.434 41.609 42.059 -0.026 0.000 0.903 93 L HN 0.160 nan 8.230 nan 0.000 0.435 94 N N 0.442 119.139 118.700 -0.004 0.000 2.166 94 N HA -0.243 4.498 4.740 0.001 0.000 0.186 94 N C 1.820 177.331 175.510 0.001 0.000 1.019 94 N CA 1.408 54.457 53.050 -0.001 0.000 0.856 94 N CB 0.007 38.494 38.487 0.001 0.000 0.993 94 N HN 0.170 nan 8.380 nan 0.000 0.426 95 K N -0.379 120.022 120.400 0.002 0.000 2.062 95 K HA -0.074 4.247 4.320 0.001 0.000 0.205 95 K C 1.854 178.456 176.600 0.004 0.000 1.051 95 K CA 0.774 57.063 56.287 0.004 0.000 0.941 95 K CB -0.255 32.248 32.500 0.006 0.000 0.719 95 K HN 0.188 nan 8.250 nan 0.000 0.440 96 L N 1.273 122.497 121.223 0.002 0.000 2.127 96 L HA -0.102 4.239 4.340 0.001 0.000 0.211 96 L C 1.082 177.954 176.870 0.003 0.000 1.089 96 L CA 1.717 56.559 54.840 0.002 0.000 0.757 96 L CB -0.040 42.017 42.059 -0.003 0.000 0.899 96 L HN 0.177 nan 8.230 nan 0.000 0.434 97 L N -0.967 120.257 121.223 0.001 0.000 3.154 97 L HA 0.330 4.670 4.340 0.001 0.000 0.266 97 L C 1.676 178.548 176.870 0.003 0.000 1.300 97 L CA 0.213 55.054 54.840 0.002 0.000 1.028 97 L CB -0.183 41.876 42.059 0.000 0.000 1.412 97 L HN 0.181 nan 8.230 nan 0.000 0.564 98 G N -0.016 108.786 108.800 0.004 0.000 2.598 98 G HA2 -0.087 3.874 3.960 0.001 0.000 0.215 98 G HA3 -0.087 3.874 3.960 0.001 0.000 0.215 98 G C 1.304 176.206 174.900 0.005 0.000 1.131 98 G CA 0.112 45.214 45.100 0.004 0.000 0.785 98 G HN 0.208 nan 8.290 nan 0.000 0.539 99 R N -0.056 120.448 120.500 0.006 0.000 2.662 99 R HA 0.313 4.653 4.340 0.001 0.000 0.396 99 R C -0.918 175.386 176.300 0.006 0.000 1.096 99 R CA -0.047 56.057 56.100 0.006 0.000 1.081 99 R CB 0.999 31.304 30.300 0.007 0.000 1.382 99 R HN 0.163 nan 8.270 nan 0.000 0.580 100 V N 0.875 120.793 119.914 0.006 0.000 2.555 100 V HA 0.359 4.480 4.120 0.001 0.000 0.302 100 V C 0.027 176.124 176.094 0.004 0.000 1.038 100 V CA -0.419 61.884 62.300 0.006 0.000 0.887 100 V CB 2.441 34.268 31.823 0.006 0.000 0.991 100 V HN 0.052 nan 8.190 nan 0.000 0.434 101 T N 5.997 120.553 114.554 0.003 0.000 2.794 101 T HA 0.577 4.928 4.350 0.001 0.000 0.280 101 T C -0.198 174.502 174.700 0.000 0.000 0.987 101 T CA -0.089 62.011 62.100 0.001 0.000 0.993 101 T CB 0.741 69.609 68.868 0.000 0.000 0.939 101 T HN 0.383 nan 8.240 nan 0.000 0.449 102 I N 3.437 124.006 120.570 -0.002 0.000 2.291 102 I HA 0.362 4.533 4.170 0.001 0.000 0.290 102 I C 0.995 177.107 176.117 -0.008 0.000 1.050 102 I CA -0.751 60.547 61.300 -0.004 0.000 1.245 102 I CB 0.726 38.723 38.000 -0.005 0.000 1.405 102 I HN 0.690 nan 8.210 nan 0.000 0.478 103 A N 6.071 128.887 122.820 -0.007 0.000 2.609 103 A HA -0.050 4.271 4.320 0.001 0.000 0.232 103 A C 1.052 178.625 177.584 -0.017 0.000 1.041 103 A CA 0.226 52.257 52.037 -0.010 0.000 0.753 103 A CB 0.053 19.047 19.000 -0.008 0.000 0.966 103 A HN 0.826 nan 8.150 nan 0.000 0.510 104 Q N -0.190 119.598 119.800 -0.020 0.000 2.480 104 Q HA -0.218 4.122 4.340 0.001 0.000 0.265 104 Q C 1.055 177.032 176.000 -0.039 0.000 1.072 104 Q CA 1.510 57.296 55.803 -0.029 0.000 1.018 104 Q CB -2.047 26.672 28.738 -0.032 0.000 1.433 104 Q HN 1.286 nan 8.270 nan 0.000 0.513 105 G N -0.997 107.785 108.800 -0.030 0.000 2.662 105 G HA2 0.357 4.318 3.960 0.001 0.000 0.212 105 G HA3 0.357 4.318 3.960 0.001 0.000 0.212 105 G C 0.901 175.784 174.900 -0.028 0.000 1.141 105 G CA 0.955 46.036 45.100 -0.032 0.000 0.797 105 G HN 0.881 nan 8.290 nan 0.000 0.531 106 G N -0.742 108.044 108.800 -0.022 0.000 2.633 106 G HA2 0.060 4.021 3.960 0.001 0.000 0.263 106 G HA3 0.060 4.021 3.960 0.001 0.000 0.263 106 G C 0.145 175.039 174.900 -0.010 0.000 1.310 106 G CA 0.755 45.845 45.100 -0.016 0.000 0.914 106 G HN 1.498 nan 8.290 nan 0.000 0.569 107 V N -2.743 117.167 119.914 -0.007 0.000 3.113 107 V HA 0.826 4.947 4.120 0.001 0.000 0.316 107 V C 0.770 176.864 176.094 0.000 0.000 1.125 107 V CA -1.329 60.969 62.300 -0.003 0.000 1.026 107 V CB 1.758 33.580 31.823 -0.002 0.000 1.080 107 V HN 1.014 nan 8.190 nan 0.000 0.444 108 L N 2.140 123.365 121.223 0.003 0.000 2.410 108 L HA 0.366 4.707 4.340 0.001 0.000 0.273 108 L C -2.017 174.855 176.870 0.004 0.000 1.152 108 L CA -1.276 53.568 54.840 0.005 0.000 0.855 108 L CB 0.527 42.590 42.059 0.006 0.000 1.129 108 L HN 0.538 nan 8.230 nan 0.000 0.463 109 P HA -0.025 nan 4.420 nan 0.000 0.260 109 P C -0.885 176.417 177.300 0.004 0.000 1.172 109 P CA 0.525 63.628 63.100 0.005 0.000 0.760 109 P CB 0.252 31.956 31.700 0.007 0.000 0.773 110 N N 3.317 122.019 118.700 0.003 0.000 3.127 110 N HA 0.206 4.947 4.740 0.001 0.000 0.239 110 N C -1.816 173.695 175.510 0.002 0.000 1.200 110 N CA -0.242 52.810 53.050 0.003 0.000 0.924 110 N CB 0.342 38.831 38.487 0.003 0.000 1.583 110 N HN 0.104 nan 8.380 nan 0.000 0.645 111 I N 2.323 122.894 120.570 0.002 0.000 2.378 111 I HA 0.325 4.495 4.170 0.001 0.000 0.291 111 I C 0.368 176.486 176.117 0.002 0.000 0.992 111 I CA -0.873 60.428 61.300 0.002 0.000 1.154 111 I CB 1.600 39.601 38.000 0.002 0.000 1.315 111 I HN 0.295 nan 8.210 nan 0.000 0.448 112 Q N 3.534 123.335 119.800 0.002 0.000 2.395 112 Q HA 0.108 4.449 4.340 0.001 0.000 0.271 112 Q C 1.077 177.078 176.000 0.002 0.000 1.026 112 Q CA 0.117 55.921 55.803 0.002 0.000 0.900 112 Q CB 1.003 29.742 28.738 0.001 0.000 1.266 112 Q HN 0.694 nan 8.270 nan 0.000 0.430 113 S N 1.358 117.059 115.700 0.002 0.000 2.353 113 S HA -0.160 4.310 4.470 0.001 0.000 0.222 113 S C 1.834 176.434 174.600 0.001 0.000 1.035 113 S CA 1.593 59.794 58.200 0.001 0.000 1.025 113 S CB -0.384 62.817 63.200 0.001 0.000 0.902 113 S HN 0.678 nan 8.310 nan 0.000 0.440 114 V N 0.587 120.502 119.914 0.001 0.000 2.982 114 V HA -0.044 4.076 4.120 0.001 0.000 0.265 114 V C 1.504 177.598 176.094 0.001 0.000 1.122 114 V CA 1.512 63.813 62.300 0.001 0.000 1.143 114 V CB -0.992 30.831 31.823 0.001 0.000 0.726 114 V HN 0.465 nan 8.190 nan 0.000 0.507 115 L N -0.595 120.629 121.223 0.001 0.000 2.375 115 L HA 0.289 4.630 4.340 0.001 0.000 0.215 115 L C 1.168 178.039 176.870 0.001 0.000 1.108 115 L CA 0.112 54.953 54.840 0.001 0.000 0.830 115 L CB -0.208 41.852 42.059 0.001 0.000 0.959 115 L HN 0.270 nan 8.230 nan 0.000 0.457 116 L N 1.027 122.251 121.223 0.001 0.000 2.452 116 L HA 0.186 4.527 4.340 0.001 0.000 0.267 116 L C -1.663 175.207 176.870 0.001 0.000 1.188 116 L CA -1.561 53.279 54.840 0.001 0.000 0.821 116 L CB -0.303 41.756 42.059 0.001 0.000 1.102 116 L HN -0.063 nan 8.230 nan 0.000 0.470 117 P HA 0.471 nan 4.420 nan 0.000 0.284 117 P C -0.978 176.323 177.300 0.001 0.000 1.292 117 P CA -0.555 62.545 63.100 0.001 0.000 0.800 117 P CB 1.553 33.254 31.700 0.001 0.000 1.188 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.321 4.320 0.001 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