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 2j00_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 3.623 122.327 118.700 0.007 0.000 2.508 9 N HA 0.165 4.905 4.740 -0.000 0.000 0.264 9 N C -0.772 174.743 175.510 0.008 0.000 1.216 9 N CA 0.149 53.204 53.050 0.009 0.000 0.943 9 N CB 1.489 39.983 38.487 0.012 0.000 1.113 9 N HN 0.124 nan 8.380 nan 0.000 0.447 10 L N 1.032 122.260 121.223 0.009 0.000 2.377 10 L HA 0.245 4.585 4.340 -0.000 0.000 0.270 10 L C -0.490 176.387 176.870 0.011 0.000 0.991 10 L CA -0.401 54.444 54.840 0.008 0.000 0.851 10 L CB 1.072 43.135 42.059 0.005 0.000 1.218 10 L HN 0.563 nan 8.230 nan 0.000 0.420 11 S N 4.391 120.098 115.700 0.012 0.000 3.052 11 S HA 0.143 4.613 4.470 -0.000 0.000 0.346 11 S C 1.033 175.642 174.600 0.016 0.000 0.885 11 S CA 0.710 58.919 58.200 0.015 0.000 2.087 11 S CB -0.347 62.860 63.200 0.012 0.000 1.245 11 S HN 0.789 nan 8.310 nan 0.000 0.677 12 A N 1.869 124.703 122.820 0.022 0.000 2.664 12 A HA 0.337 4.657 4.320 -0.000 0.000 0.222 12 A C 1.274 178.883 177.584 0.041 0.000 1.320 12 A CA -0.281 51.770 52.037 0.024 0.000 1.029 12 A CB -0.019 18.990 19.000 0.015 0.000 1.318 12 A HN 0.533 nan 8.150 nan 0.000 0.589 13 L N 0.924 122.176 121.223 0.049 0.000 2.079 13 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 13 L C 2.246 179.169 176.870 0.088 0.000 1.081 13 L CA 2.290 57.181 54.840 0.086 0.000 0.752 13 L CB -0.816 41.286 42.059 0.071 0.000 0.896 13 L HN 0.533 nan 8.230 nan 0.000 0.433 14 K N -0.350 120.080 120.400 0.049 0.000 2.144 14 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 14 K C 2.379 179.008 176.600 0.048 0.000 1.047 14 K CA 1.338 57.645 56.287 0.034 0.000 0.927 14 K CB -0.039 32.474 32.500 0.022 0.000 0.716 14 K HN 0.086 nan 8.250 nan 0.000 0.454 15 R N -0.023 120.512 120.500 0.060 0.000 2.083 15 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 15 R C 2.336 178.704 176.300 0.113 0.000 1.137 15 R CA 2.042 58.181 56.100 0.065 0.000 0.951 15 R CB -1.092 29.238 30.300 0.051 0.000 0.851 15 R HN 0.623 nan 8.270 nan 0.000 0.434 16 H N 0.422 119.494 119.070 0.002 0.000 2.256 16 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 16 H C 2.219 177.549 175.328 0.003 0.000 1.071 16 H CA 1.594 57.643 56.048 0.002 0.000 1.280 16 H CB 0.214 29.978 29.762 0.002 0.000 1.370 16 H HN 0.062 nan 8.280 nan 0.000 0.490 17 R N 0.195 120.683 120.500 -0.019 0.000 2.168 17 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 17 R C 2.705 178.973 176.300 -0.052 0.000 1.123 17 R CA 2.462 58.501 56.100 -0.102 0.000 0.928 17 R CB -0.358 29.915 30.300 -0.045 0.000 0.873 17 R HN 0.604 nan 8.270 nan 0.000 0.434 18 Q N -0.316 119.483 119.800 -0.002 0.000 2.077 18 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 18 Q C 2.274 178.284 176.000 0.016 0.000 0.989 18 Q CA 1.763 57.570 55.803 0.007 0.000 0.853 18 Q CB -0.284 28.466 28.738 0.019 0.000 0.907 18 Q HN 0.276 nan 8.270 nan 0.000 0.418 19 S N 0.673 116.402 115.700 0.047 0.000 2.404 19 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 19 S C 1.916 176.541 174.600 0.041 0.000 1.046 19 S CA 1.486 59.728 58.200 0.070 0.000 1.135 19 S CB -0.503 62.790 63.200 0.155 0.000 1.056 19 S HN 0.306 nan 8.310 nan 0.000 0.426 20 L N 1.281 122.512 121.223 0.013 0.000 1.957 20 L HA -0.297 4.043 4.340 -0.000 0.000 0.228 20 L C 2.695 179.556 176.870 -0.015 0.000 1.086 20 L CA 2.413 57.239 54.840 -0.023 0.000 0.796 20 L CB -0.768 41.225 42.059 -0.109 0.000 0.900 20 L HN 0.381 nan 8.230 nan 0.000 0.439 21 K N -0.342 120.043 120.400 -0.025 0.000 2.030 21 K HA -0.293 4.027 4.320 -0.000 0.000 0.222 21 K C 2.051 178.649 176.600 -0.004 0.000 1.056 21 K CA 2.217 58.495 56.287 -0.015 0.000 0.957 21 K CB -0.480 32.011 32.500 -0.015 0.000 0.727 21 K HN 0.296 nan 8.250 nan 0.000 0.452 22 R N 0.567 121.070 120.500 0.004 0.000 2.119 22 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 22 R C 2.556 178.863 176.300 0.011 0.000 1.146 22 R CA 1.839 57.945 56.100 0.010 0.000 0.962 22 R CB -0.459 29.851 30.300 0.017 0.000 0.863 22 R HN 0.314 nan 8.270 nan 0.000 0.442 23 R N 1.223 121.731 120.500 0.013 0.000 2.092 23 R HA -0.122 4.218 4.340 -0.000 0.000 0.226 23 R C 2.364 178.669 176.300 0.007 0.000 1.140 23 R CA 1.476 57.585 56.100 0.014 0.000 0.910 23 R CB -0.632 29.680 30.300 0.021 0.000 0.822 23 R HN 0.215 nan 8.270 nan 0.000 0.433 24 L N 1.624 122.849 121.223 0.003 0.000 2.085 24 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 24 L C 2.368 179.237 176.870 -0.001 0.000 1.080 24 L CA 2.279 57.119 54.840 -0.001 0.000 0.776 24 L CB -0.963 41.092 42.059 -0.006 0.000 0.891 24 L HN 0.450 nan 8.230 nan 0.000 0.437 25 R N 0.659 121.159 120.500 -0.001 0.000 2.127 25 R HA -0.227 4.113 4.340 -0.000 0.000 0.228 25 R C 2.131 178.430 176.300 -0.002 0.000 1.125 25 R CA 2.579 58.678 56.100 -0.002 0.000 0.904 25 R CB -0.467 29.832 30.300 -0.000 0.000 0.831 25 R HN 0.811 nan 8.270 nan 0.000 0.431 26 N N -0.028 118.672 118.700 0.000 0.000 2.331 26 N HA -0.162 4.578 4.740 -0.000 0.000 0.180 26 N C 1.678 177.188 175.510 -0.001 0.000 1.019 26 N CA 0.274 53.323 53.050 -0.002 0.000 0.881 26 N CB -0.169 38.318 38.487 -0.000 0.000 0.972 26 N HN 0.063 nan 8.380 nan 0.000 0.435 27 K N 1.908 122.309 120.400 0.001 0.000 2.059 27 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 27 K C 1.962 178.562 176.600 -0.001 0.000 1.050 27 K CA 1.733 58.021 56.287 0.002 0.000 0.927 27 K CB -0.804 31.697 32.500 0.003 0.000 0.714 27 K HN 0.287 nan 8.250 nan 0.000 0.447 28 A N 2.212 125.031 122.820 -0.002 0.000 1.873 28 A HA -0.273 4.047 4.320 -0.000 0.000 0.211 28 A C 1.995 179.577 177.584 -0.005 0.000 1.218 28 A CA 3.199 55.233 52.037 -0.003 0.000 0.659 28 A CB -1.012 17.986 19.000 -0.004 0.000 0.853 28 A HN 0.534 nan 8.150 nan 0.000 0.466 29 K N -0.770 119.625 120.400 -0.007 0.000 2.148 29 K HA -0.364 3.956 4.320 -0.000 0.000 0.213 29 K C 1.837 178.431 176.600 -0.009 0.000 1.050 29 K CA 2.210 58.491 56.287 -0.010 0.000 0.932 29 K CB -0.410 32.082 32.500 -0.013 0.000 0.717 29 K HN 0.292 nan 8.250 nan 0.000 0.462 30 K N 1.804 122.199 120.400 -0.008 0.000 2.009 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 30 K C 2.348 178.945 176.600 -0.005 0.000 1.049 30 K CA 2.266 58.549 56.287 -0.007 0.000 0.929 30 K CB -0.634 31.864 32.500 -0.004 0.000 0.714 30 K HN 0.465 nan 8.250 nan 0.000 0.440 31 S N 0.056 115.754 115.700 -0.003 0.000 2.370 31 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 31 S C 2.214 176.811 174.600 -0.004 0.000 1.033 31 S CA 1.328 59.526 58.200 -0.003 0.000 1.011 31 S CB -0.887 62.312 63.200 -0.002 0.000 0.852 31 S HN 0.364 nan 8.310 nan 0.000 0.457 32 A N 2.838 125.655 122.820 -0.005 0.000 1.903 32 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 32 A C 2.272 179.853 177.584 -0.006 0.000 1.191 32 A CA 1.837 53.870 52.037 -0.005 0.000 0.638 32 A CB -0.976 18.020 19.000 -0.006 0.000 0.823 32 A HN 0.535 nan 8.150 nan 0.000 0.451 33 I N -0.010 120.556 120.570 -0.007 0.000 2.113 33 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 33 I C 2.295 178.409 176.117 -0.005 0.000 1.064 33 I CA 2.138 63.434 61.300 -0.007 0.000 1.320 33 I CB -1.423 36.572 38.000 -0.008 0.000 1.028 33 I HN 0.429 nan 8.210 nan 0.000 0.406 34 K N 0.656 121.053 120.400 -0.004 0.000 1.965 34 K HA -0.185 4.135 4.320 -0.000 0.000 0.220 34 K C 2.048 178.647 176.600 -0.002 0.000 1.046 34 K CA 2.534 58.819 56.287 -0.002 0.000 0.974 34 K CB -0.932 31.567 32.500 -0.002 0.000 0.738 34 K HN 0.461 nan 8.250 nan 0.000 0.444 35 T N 1.607 116.159 114.554 -0.002 0.000 2.653 35 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 35 T C 1.868 176.567 174.700 -0.002 0.000 1.037 35 T CA 1.435 63.534 62.100 -0.002 0.000 1.159 35 T CB -0.539 68.328 68.868 -0.002 0.000 0.859 35 T HN 0.036 nan 8.240 nan 0.000 0.449 36 L N 1.183 122.404 121.223 -0.003 0.000 2.046 36 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 36 L C 2.801 179.669 176.870 -0.003 0.000 1.077 36 L CA 1.866 56.704 54.840 -0.003 0.000 0.747 36 L CB -1.443 40.613 42.059 -0.004 0.000 0.896 36 L HN 0.409 nan 8.230 nan 0.000 0.432 37 S N -0.144 115.554 115.700 -0.003 0.000 2.343 37 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 37 S C 1.800 176.399 174.600 -0.002 0.000 1.033 37 S CA 1.231 59.429 58.200 -0.003 0.000 1.014 37 S CB -0.085 63.113 63.200 -0.002 0.000 0.915 37 S HN 0.389 nan 8.310 nan 0.000 0.435 38 K N 1.417 121.816 120.400 -0.002 0.000 2.034 38 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 38 K C 2.208 178.808 176.600 -0.001 0.000 1.051 38 K CA 1.625 57.911 56.287 -0.001 0.000 0.931 38 K CB -0.288 32.211 32.500 -0.001 0.000 0.715 38 K HN 0.228 nan 8.250 nan 0.000 0.446 39 K N 0.685 121.084 120.400 -0.001 0.000 2.077 39 K HA -0.290 4.030 4.320 -0.000 0.000 0.213 39 K C 2.125 178.724 176.600 -0.001 0.000 1.051 39 K CA 1.766 58.052 56.287 -0.001 0.000 0.929 39 K CB -0.238 32.261 32.500 -0.002 0.000 0.715 39 K HN 0.242 nan 8.250 nan 0.000 0.451 40 A N 1.666 124.485 122.820 -0.002 0.000 1.834 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 40 A C 2.143 179.727 177.584 -0.001 0.000 1.203 40 A CA 2.187 54.223 52.037 -0.002 0.000 0.621 40 A CB -1.028 17.971 19.000 -0.002 0.000 0.841 40 A HN 0.495 nan 8.150 nan 0.000 0.446 41 I N -1.696 118.874 120.570 -0.001 0.000 2.236 41 I HA -0.343 3.827 4.170 -0.000 0.000 0.249 41 I C 2.467 178.584 176.117 -0.001 0.000 1.102 41 I CA 2.280 63.579 61.300 -0.001 0.000 1.365 41 I CB -0.878 37.121 38.000 -0.000 0.000 1.051 41 I HN 0.363 nan 8.210 nan 0.000 0.420 42 Q N 1.614 121.413 119.800 -0.001 0.000 2.297 42 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 42 Q C 1.950 177.950 176.000 -0.001 0.000 0.981 42 Q CA 1.661 57.463 55.803 -0.001 0.000 0.876 42 Q CB -0.314 28.424 28.738 -0.001 0.000 0.921 42 Q HN 0.690 nan 8.270 nan 0.000 0.446 43 L N -1.462 119.761 121.223 -0.001 0.000 2.416 43 L HA 0.205 4.545 4.340 -0.000 0.000 0.216 43 L C 2.057 178.926 176.870 -0.001 0.000 1.098 43 L CA 0.564 55.403 54.840 -0.001 0.000 0.840 43 L CB -0.409 41.649 42.059 -0.001 0.000 0.981 43 L HN 0.184 nan 8.230 nan 0.000 0.462 44 A N -0.467 122.352 122.820 -0.001 0.000 1.903 44 A HA -0.153 4.167 4.320 -0.000 0.000 0.213 44 A C 2.258 179.842 177.584 -0.000 0.000 1.185 44 A CA 0.804 52.840 52.037 -0.000 0.000 0.628 44 A CB -0.330 18.669 19.000 -0.000 0.000 0.830 44 A HN 0.292 nan 8.150 nan 0.000 0.446 45 Q N 0.155 119.955 119.800 -0.000 0.000 2.124 45 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 45 Q C 1.589 177.589 176.000 -0.000 0.000 0.977 45 Q CA 1.879 57.682 55.803 -0.000 0.000 0.850 45 Q CB -0.175 28.563 28.738 -0.000 0.000 0.901 45 Q HN 0.796 nan 8.270 nan 0.000 0.429 46 E N -0.679 119.520 120.200 -0.000 0.000 2.512 46 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 46 E C 0.058 176.657 176.600 -0.000 0.000 1.083 46 E CA 0.389 56.789 56.400 -0.000 0.000 0.873 46 E CB -0.378 29.321 29.700 -0.000 0.000 0.897 46 E HN 0.525 nan 8.360 nan 0.000 0.514 47 G N 2.367 111.166 108.800 -0.000 0.000 2.370 47 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.293 47 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.293 47 G C 0.268 175.167 174.900 -0.000 0.000 0.992 47 G CA 0.625 45.724 45.100 -0.000 0.000 1.247 47 G HN 0.111 nan 8.290 nan 0.000 0.505 48 K N -0.164 120.235 120.400 -0.000 0.000 3.336 48 K HA 0.880 5.200 4.320 -0.000 0.000 0.260 48 K C 1.389 177.989 176.600 -0.001 0.000 1.053 48 K CA 0.461 56.747 56.287 -0.001 0.000 1.662 48 K CB 0.106 32.605 32.500 -0.001 0.000 2.392 48 K HN 1.044 nan 8.250 nan 0.000 0.748 49 A N 0.161 122.981 122.820 -0.001 0.000 1.775 49 A HA 0.008 4.328 4.320 -0.000 0.000 0.152 49 A C 1.595 179.178 177.584 -0.001 0.000 1.560 49 A CA 0.646 52.682 52.037 -0.001 0.000 2.842 49 A CB -0.523 18.477 19.000 -0.001 0.000 3.010 49 A HN 0.507 nan 8.150 nan 0.000 1.290 50 E N 1.344 121.543 120.200 -0.001 0.000 2.007 50 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 50 E C 1.589 178.188 176.600 -0.001 0.000 0.999 50 E CA 1.672 58.072 56.400 -0.001 0.000 0.811 50 E CB -0.889 28.810 29.700 -0.001 0.000 0.762 50 E HN 0.744 nan 8.360 nan 0.000 0.450 51 E N 1.644 121.844 120.200 -0.001 0.000 2.164 51 E HA -0.349 4.001 4.350 -0.000 0.000 0.206 51 E C 2.230 178.829 176.600 -0.001 0.000 1.032 51 E CA 1.528 57.928 56.400 -0.001 0.000 0.832 51 E CB -0.515 29.184 29.700 -0.001 0.000 0.742 51 E HN 0.386 nan 8.360 nan 0.000 0.460 52 A N 2.062 124.881 122.820 -0.001 0.000 1.851 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 52 A C 2.428 180.011 177.584 -0.001 0.000 1.195 52 A CA 1.782 53.818 52.037 -0.001 0.000 0.622 52 A CB -0.891 18.109 19.000 -0.001 0.000 0.831 52 A HN 0.265 nan 8.150 nan 0.000 0.444 53 L N -0.587 120.636 121.223 -0.001 0.000 1.989 53 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 53 L C 2.672 179.541 176.870 -0.002 0.000 1.071 53 L CA 2.149 56.989 54.840 -0.001 0.000 0.749 53 L CB -0.636 41.423 42.059 -0.001 0.000 0.890 53 L HN 0.518 nan 8.230 nan 0.000 0.431 54 K N 0.336 120.735 120.400 -0.002 0.000 2.077 54 K HA -0.257 4.063 4.320 -0.000 0.000 0.213 54 K C 2.086 178.685 176.600 -0.002 0.000 1.051 54 K CA 1.749 58.034 56.287 -0.002 0.000 0.929 54 K CB -0.022 32.477 32.500 -0.002 0.000 0.715 54 K HN 0.143 nan 8.250 nan 0.000 0.451 55 I N 1.360 121.928 120.570 -0.002 0.000 2.090 55 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 55 I C 2.598 178.714 176.117 -0.003 0.000 1.064 55 I CA 1.361 62.659 61.300 -0.002 0.000 1.324 55 I CB -1.228 36.770 38.000 -0.002 0.000 1.044 55 I HN 0.457 nan 8.210 nan 0.000 0.399 56 M N 0.367 119.966 119.600 -0.002 0.000 2.146 56 M HA -0.314 4.166 4.480 -0.000 0.000 0.256 56 M C 2.389 178.688 176.300 -0.003 0.000 1.075 56 M CA 1.975 57.274 55.300 -0.002 0.000 1.082 56 M CB -0.378 32.221 32.600 -0.002 0.000 1.355 56 M HN 0.154 nan 8.290 nan 0.000 0.402 57 R N 0.449 120.948 120.500 -0.003 0.000 2.064 57 R HA -0.187 4.153 4.340 -0.000 0.000 0.228 57 R C 2.178 178.476 176.300 -0.004 0.000 1.144 57 R CA 2.188 58.286 56.100 -0.003 0.000 0.932 57 R CB -0.448 29.850 30.300 -0.003 0.000 0.833 57 R HN 0.191 nan 8.270 nan 0.000 0.429 58 K N 0.614 121.012 120.400 -0.004 0.000 2.089 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 58 K C 1.693 178.290 176.600 -0.006 0.000 1.048 58 K CA 1.932 58.216 56.287 -0.005 0.000 0.926 58 K CB -0.740 31.757 32.500 -0.004 0.000 0.714 58 K HN 0.319 nan 8.250 nan 0.000 0.448 59 A N 0.908 123.725 122.820 -0.005 0.000 1.852 59 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 59 A C 2.144 179.723 177.584 -0.007 0.000 1.215 59 A CA 2.380 54.413 52.037 -0.006 0.000 0.641 59 A CB -1.200 17.797 19.000 -0.005 0.000 0.838 59 A HN 0.652 nan 8.150 nan 0.000 0.450 60 E N -0.653 119.543 120.200 -0.006 0.000 2.103 60 E HA -0.324 4.026 4.350 -0.000 0.000 0.229 60 E C 2.215 178.810 176.600 -0.010 0.000 1.061 60 E CA 2.242 58.637 56.400 -0.007 0.000 0.916 60 E CB -0.430 29.267 29.700 -0.006 0.000 0.806 60 E HN 0.561 nan 8.360 nan 0.000 0.489 61 S N -0.101 115.593 115.700 -0.009 0.000 2.393 61 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 61 S C 2.102 176.693 174.600 -0.014 0.000 1.061 61 S CA 1.940 60.133 58.200 -0.011 0.000 1.129 61 S CB -0.622 62.573 63.200 -0.009 0.000 1.011 61 S HN 0.431 nan 8.310 nan 0.000 0.436 62 L N 0.397 121.612 121.223 -0.013 0.000 2.129 62 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 62 L C 2.280 179.138 176.870 -0.020 0.000 1.087 62 L CA 1.447 56.278 54.840 -0.015 0.000 0.757 62 L CB -0.323 41.729 42.059 -0.012 0.000 0.896 62 L HN 0.475 nan 8.230 nan 0.000 0.434 63 I N -0.499 120.060 120.570 -0.019 0.000 2.130 63 I HA -0.303 3.867 4.170 -0.000 0.000 0.234 63 I C 1.883 177.979 176.117 -0.034 0.000 1.067 63 I CA 1.576 62.862 61.300 -0.024 0.000 1.339 63 I CB -0.388 37.601 38.000 -0.018 0.000 1.073 63 I HN 0.174 nan 8.210 nan 0.000 0.405 64 D N 0.942 121.324 120.400 -0.029 0.000 2.239 64 D HA -0.214 4.426 4.640 -0.000 0.000 0.202 64 D C 2.074 178.346 176.300 -0.046 0.000 0.993 64 D CA 1.190 55.169 54.000 -0.035 0.000 0.874 64 D CB -0.073 40.714 40.800 -0.022 0.000 0.922 64 D HN 0.255 nan 8.370 nan 0.000 0.464 65 K N -0.088 120.288 120.400 -0.039 0.000 2.062 65 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 65 K C 2.100 178.665 176.600 -0.058 0.000 1.051 65 K CA 0.956 57.219 56.287 -0.041 0.000 0.941 65 K CB -0.038 32.445 32.500 -0.028 0.000 0.719 65 K HN 0.093 nan 8.250 nan 0.000 0.440 66 A N 1.280 124.064 122.820 -0.060 0.000 2.070 66 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 66 A C 2.199 179.704 177.584 -0.133 0.000 1.159 66 A CA 1.569 53.563 52.037 -0.073 0.000 0.656 66 A CB -0.415 18.552 19.000 -0.054 0.000 0.800 66 A HN 0.324 nan 8.150 nan 0.000 0.453 67 A N -0.116 122.609 122.820 -0.159 0.000 2.066 67 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 67 A C 2.021 179.366 177.584 -0.398 0.000 1.157 67 A CA 1.403 53.262 52.037 -0.296 0.000 0.670 67 A CB -0.281 18.611 19.000 -0.181 0.000 0.804 67 A HN 0.549 nan 8.150 nan 0.000 0.453 68 K N -0.131 120.151 120.400 -0.197 0.000 2.057 68 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 68 K C 1.461 178.001 176.600 -0.099 0.000 1.050 68 K CA 0.836 57.052 56.287 -0.118 0.000 0.935 68 K CB -0.291 32.177 32.500 -0.054 0.000 0.715 68 K HN 0.442 nan 8.250 nan 0.000 0.439 69 G N 0.203 108.942 108.800 -0.101 0.000 2.508 69 G HA2 0.035 3.995 3.960 -0.000 0.000 0.278 69 G HA3 0.035 3.995 3.960 -0.000 0.000 0.278 69 G C -0.070 174.824 174.900 -0.011 0.000 1.389 69 G CA -0.561 44.518 45.100 -0.035 0.000 1.050 69 G HN 0.058 nan 8.290 nan 0.000 0.522 70 S N -0.164 115.562 115.700 0.043 0.000 2.767 70 S HA 0.203 4.673 4.470 -0.000 0.000 0.253 70 S C 0.991 175.628 174.600 0.061 0.000 1.082 70 S CA -0.157 58.100 58.200 0.094 0.000 1.148 70 S CB -0.138 63.105 63.200 0.071 0.000 0.808 70 S HN 0.520 nan 8.310 nan 0.000 0.466 71 T N 1.607 116.166 114.554 0.009 0.000 2.507 71 T HA 0.368 4.718 4.350 -0.000 0.000 0.180 71 T C 0.604 175.304 174.700 -0.001 0.000 0.681 71 T CA -0.344 61.754 62.100 -0.004 0.000 1.959 71 T CB -0.066 68.783 68.868 -0.032 0.000 2.896 71 T HN 0.170 nan 8.240 nan 0.000 0.391 72 L N 1.041 122.236 121.223 -0.046 0.000 2.439 72 L HA 0.389 4.729 4.340 -0.000 0.000 0.261 72 L C 0.642 177.465 176.870 -0.078 0.000 1.153 72 L CA -0.327 54.497 54.840 -0.027 0.000 0.808 72 L CB 0.414 42.451 42.059 -0.035 0.000 1.126 72 L HN 0.541 nan 8.230 nan 0.000 0.460 73 H N 0.321 119.392 119.070 0.002 0.000 4.405 73 H HA 0.245 4.801 4.556 0.000 0.000 0.433 73 H C 0.046 175.375 175.328 0.001 0.000 1.169 73 H CA -0.503 55.546 56.048 0.002 0.000 0.658 73 H CB 0.531 30.294 29.762 0.002 0.000 1.027 73 H HN 0.367 nan 8.280 nan 0.000 0.772 74 K N 0.784 121.333 120.400 0.248 0.000 2.591 74 K HA -0.276 4.044 4.320 -0.000 0.000 0.098 74 K C 1.092 177.738 176.600 0.076 0.000 0.701 74 K CA 1.866 58.218 56.287 0.109 0.000 0.831 74 K CB -1.282 31.251 32.500 0.055 0.000 0.272 74 K HN 0.538 nan 8.250 nan 0.000 1.065 75 N N 1.123 119.851 118.700 0.048 0.000 2.376 75 N HA 0.023 4.763 4.740 -0.000 0.000 0.177 75 N C 1.850 177.377 175.510 0.029 0.000 1.024 75 N CA 1.036 54.105 53.050 0.032 0.000 0.893 75 N CB -0.355 38.145 38.487 0.022 0.000 0.980 75 N HN 0.539 nan 8.380 nan 0.000 0.439 76 A N 1.795 124.637 122.820 0.035 0.000 1.940 76 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 76 A C 2.401 179.995 177.584 0.017 0.000 1.190 76 A CA 2.184 54.237 52.037 0.027 0.000 0.647 76 A CB -0.906 18.115 19.000 0.036 0.000 0.821 76 A HN 0.345 nan 8.150 nan 0.000 0.457 77 A N -0.254 122.578 122.820 0.020 0.000 1.837 77 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 77 A C 2.622 180.208 177.584 0.004 0.000 1.210 77 A CA 3.093 55.132 52.037 0.003 0.000 0.632 77 A CB -1.509 17.494 19.000 0.005 0.000 0.843 77 A HN 1.400 nan 8.150 nan 0.000 0.448 78 A N -0.965 121.861 122.820 0.010 0.000 1.873 78 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 78 A C 2.248 179.836 177.584 0.006 0.000 1.193 78 A CA 2.263 54.305 52.037 0.008 0.000 0.629 78 A CB -0.710 18.296 19.000 0.010 0.000 0.826 78 A HN 0.581 nan 8.150 nan 0.000 0.447 79 R N -0.987 119.518 120.500 0.009 0.000 2.159 79 R HA -0.244 4.096 4.340 -0.000 0.000 0.249 79 R C 2.430 178.732 176.300 0.005 0.000 1.136 79 R CA 2.046 58.150 56.100 0.007 0.000 0.951 79 R CB -0.256 30.050 30.300 0.009 0.000 0.876 79 R HN 0.432 nan 8.270 nan 0.000 0.440 80 R N 0.540 121.042 120.500 0.003 0.000 2.105 80 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 80 R C 2.097 178.397 176.300 -0.000 0.000 1.135 80 R CA 1.659 57.759 56.100 0.001 0.000 0.967 80 R CB -0.288 30.011 30.300 -0.002 0.000 0.861 80 R HN 0.368 nan 8.270 nan 0.000 0.442 81 K N 0.427 120.827 120.400 -0.000 0.000 2.029 81 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 81 K C 2.057 178.657 176.600 0.001 0.000 1.042 81 K CA 1.264 57.551 56.287 -0.001 0.000 0.949 81 K CB -0.279 32.220 32.500 -0.001 0.000 0.740 81 K HN 0.152 nan 8.250 nan 0.000 0.442 82 S N 1.290 116.992 115.700 0.002 0.000 2.461 82 S HA -0.234 4.236 4.470 -0.000 0.000 0.249 82 S C 1.780 176.381 174.600 0.002 0.000 1.012 82 S CA 1.293 59.494 58.200 0.002 0.000 0.982 82 S CB -0.340 62.862 63.200 0.004 0.000 0.764 82 S HN 0.243 nan 8.310 nan 0.000 0.506 83 R N -0.581 119.920 120.500 0.002 0.000 2.098 83 R HA 0.356 4.696 4.340 -0.000 0.000 0.203 83 R C 2.322 178.623 176.300 0.001 0.000 1.166 83 R CA 0.278 56.379 56.100 0.001 0.000 1.090 83 R CB -0.761 29.540 30.300 0.002 0.000 0.992 83 R HN 0.241 nan 8.270 nan 0.000 0.477 84 L N 2.477 123.700 121.223 0.000 0.000 1.980 84 L HA -0.266 4.074 4.340 -0.000 0.000 0.232 84 L C 2.253 179.123 176.870 -0.000 0.000 1.092 84 L CA 2.468 57.308 54.840 -0.000 0.000 0.808 84 L CB -0.759 41.299 42.059 -0.001 0.000 0.908 84 L HN 0.345 nan 8.230 nan 0.000 0.442 85 M N -1.587 118.012 119.600 -0.000 0.000 2.549 85 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 85 M C 2.143 178.443 176.300 0.000 0.000 1.076 85 M CA 1.477 56.777 55.300 -0.000 0.000 1.090 85 M CB -0.672 31.928 32.600 -0.001 0.000 1.418 85 M HN 0.207 nan 8.290 nan 0.000 0.486 86 R N 1.239 121.740 120.500 0.000 0.000 2.092 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 86 R C 2.063 178.363 176.300 0.001 0.000 1.119 86 R CA 1.635 57.736 56.100 0.001 0.000 0.970 86 R CB 0.012 30.313 30.300 0.001 0.000 0.864 86 R HN 0.298 nan 8.270 nan 0.000 0.440 87 K N -0.014 120.387 120.400 0.000 0.000 2.044 87 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 87 K C 1.839 178.439 176.600 0.000 0.000 1.049 87 K CA 1.321 57.608 56.287 0.000 0.000 0.945 87 K CB -0.250 32.250 32.500 0.000 0.000 0.724 87 K HN 0.013 nan 8.250 nan 0.000 0.440 88 V N 1.578 121.492 119.914 -0.000 0.000 2.226 88 V HA -0.389 3.731 4.120 -0.000 0.000 0.254 88 V C 2.517 178.611 176.094 -0.000 0.000 1.065 88 V CA 2.574 64.874 62.300 -0.000 0.000 1.039 88 V CB -0.742 31.081 31.823 -0.000 0.000 0.653 88 V HN 0.441 nan 8.190 nan 0.000 0.450 89 R N 0.069 120.569 120.500 -0.000 0.000 2.113 89 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 89 R C 2.109 178.410 176.300 0.000 0.000 1.142 89 R CA 2.099 58.199 56.100 0.000 0.000 0.953 89 R CB -0.318 29.982 30.300 0.000 0.000 0.860 89 R HN 0.646 nan 8.270 nan 0.000 0.438 90 Q N -0.069 119.731 119.800 0.000 0.000 2.408 90 Q HA -0.005 4.335 4.340 -0.000 0.000 0.214 90 Q C 0.894 176.894 176.000 0.000 0.000 0.957 90 Q CA 0.259 56.062 55.803 0.000 0.000 0.965 90 Q CB 0.323 29.061 28.738 0.000 0.000 0.991 90 Q HN 0.466 nan 8.270 nan 0.000 0.505 91 L N -1.903 119.320 121.223 0.000 0.000 3.154 91 L HA 0.099 4.439 4.340 -0.000 0.000 0.280 91 L C 1.268 178.138 176.870 -0.000 0.000 1.134 91 L CA 0.153 54.993 54.840 0.000 0.000 1.037 91 L CB 0.471 42.530 42.059 -0.000 0.000 1.571 91 L HN 0.183 nan 8.230 nan 0.000 0.576 92 L N 0.739 121.962 121.223 -0.000 0.000 2.567 92 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 92 L C 2.060 178.930 176.870 -0.000 0.000 1.119 92 L CA 0.189 55.029 54.840 -0.000 0.000 0.871 92 L CB -0.087 41.972 42.059 -0.000 0.000 1.036 92 L HN 0.278 nan 8.230 nan 0.000 0.459 93 E N 1.588 121.788 120.200 0.000 0.000 2.526 93 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 93 E C 0.888 177.488 176.600 0.000 0.000 1.091 93 E CA 0.499 56.899 56.400 0.000 0.000 0.880 93 E CB 0.172 29.872 29.700 0.000 0.000 0.873 93 E HN 0.281 nan 8.360 nan 0.000 0.527 94 A N 0.492 123.313 122.820 0.000 0.000 3.163 94 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 94 A C 1.128 178.712 177.584 0.000 0.000 1.412 94 A CA 0.477 52.514 52.037 0.000 0.000 1.053 94 A CB -0.528 18.472 19.000 0.000 0.000 1.082 94 A HN 0.565 nan 8.150 nan 0.000 0.639 95 A N -1.196 121.624 122.820 0.000 0.000 1.321 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.205 95 A C 2.490 180.074 177.584 -0.000 0.000 0.631 95 A CA 1.181 53.218 52.037 -0.000 0.000 1.118 95 A CB -1.995 17.005 19.000 -0.000 0.000 1.462 95 A HN 1.993 nan 8.150 nan 0.000 0.721 96 G N 0.486 109.286 108.800 -0.000 0.000 2.830 96 G HA2 0.227 4.187 3.960 -0.000 0.000 0.230 96 G HA3 0.227 4.187 3.960 -0.000 0.000 0.230 96 G C 1.524 176.424 174.900 -0.000 0.000 1.172 96 G CA 3.271 48.371 45.100 -0.000 0.000 0.764 96 G HN 2.954 nan 8.290 nan 0.000 0.640 97 A N -1.593 121.227 122.820 -0.000 0.000 2.434 97 A HA 0.127 4.447 4.320 -0.000 0.000 0.686 97 A C -1.587 175.997 177.584 -0.000 0.000 0.138 97 A CA 0.468 52.505 52.037 -0.000 0.000 0.027 97 A CB -1.192 17.808 19.000 -0.000 0.000 3.972 97 A HN 0.410 nan 8.150 nan 0.000 0.548 98 P HA 0.125 nan 4.420 nan 0.000 0.233 98 P C 1.140 178.440 177.300 -0.000 0.000 1.576 98 P CA 0.207 63.307 63.100 -0.000 0.000 0.962 98 P CB -0.245 31.455 31.700 -0.000 0.000 1.859 99 L N -0.945 120.277 121.223 -0.000 0.000 2.127 99 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 99 L C 0.883 177.752 176.870 -0.000 0.000 1.089 99 L CA 1.095 55.935 54.840 -0.000 0.000 0.757 99 L CB -0.383 41.676 42.059 -0.000 0.000 0.899 99 L HN 0.147 nan 8.230 nan 0.000 0.434 100 I N 0.375 120.944 120.570 -0.000 0.000 2.307 100 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 100 I C 0.969 177.086 176.117 -0.001 0.000 1.021 100 I CA -0.227 61.072 61.300 -0.001 0.000 1.224 100 I CB 0.892 38.892 38.000 -0.001 0.000 1.376 100 I HN -0.133 nan 8.210 nan 0.000 0.470 101 G N 5.137 113.937 108.800 -0.001 0.000 2.239 101 G HA2 0.359 4.319 3.960 -0.000 0.000 0.278 101 G HA3 0.359 4.319 3.960 -0.000 0.000 0.278 101 G C 0.490 175.389 174.900 -0.001 0.000 1.071 101 G CA 0.205 45.305 45.100 -0.001 0.000 1.198 101 G HN 0.799 nan 8.290 nan 0.000 0.410 102 G N 1.348 110.147 108.800 -0.001 0.000 3.122 102 G HA2 0.550 4.510 3.960 -0.000 0.000 0.180 102 G HA3 0.550 4.510 3.960 -0.000 0.000 0.180 102 G C 1.289 176.188 174.900 -0.001 0.000 1.279 102 G CA 0.243 45.343 45.100 -0.001 0.000 0.987 102 G HN 0.677 nan 8.290 nan 0.000 0.589 103 G N -0.509 108.290 108.800 -0.001 0.000 2.491 103 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 103 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 103 G C 1.004 175.904 174.900 -0.001 0.000 1.180 103 G CA 0.484 45.583 45.100 -0.001 0.000 0.774 103 G HN 0.481 nan 8.290 nan 0.000 0.562 104 L N 1.736 122.958 121.223 -0.001 0.000 2.483 104 L HA 0.352 4.692 4.340 -0.000 0.000 0.276 104 L C 0.330 177.200 176.870 -0.000 0.000 1.213 104 L CA -0.287 54.553 54.840 -0.000 0.000 0.843 104 L CB 0.887 42.946 42.059 -0.000 0.000 1.107 104 L HN 0.300 nan 8.230 nan 0.000 0.487 105 S N 3.965 119.665 115.700 0.000 0.000 2.482 105 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 105 S C -0.046 174.555 174.600 0.000 0.000 1.091 105 S CA -0.558 57.642 58.200 0.000 0.000 1.057 105 S CB 1.733 64.933 63.200 0.000 0.000 1.031 105 S HN 0.928 nan 8.310 nan 0.000 0.485 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486