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 2nzd_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.042 52.037 0.009 0.000 0.836 14 A CB 0.000 19.005 19.000 0.008 0.000 0.831 15 K N 1.706 122.114 120.400 0.012 0.000 2.159 15 K HA 0.602 4.922 4.320 0.001 0.000 0.266 15 K C 0.727 177.338 176.600 0.018 0.000 0.975 15 K CA -0.290 56.006 56.287 0.014 0.000 0.865 15 K CB 1.700 34.209 32.500 0.014 0.000 1.087 15 K HN 0.821 nan 8.250 nan 0.000 0.446 16 T N -0.397 114.168 114.554 0.019 0.000 2.906 16 T HA 0.033 4.383 4.350 0.001 0.000 0.320 16 T C 1.132 175.850 174.700 0.029 0.000 1.088 16 T CA -0.206 61.908 62.100 0.024 0.000 1.120 16 T CB 0.692 69.574 68.868 0.024 0.000 1.000 16 T HN 0.540 nan 8.240 nan 0.000 0.550 17 R N 1.345 121.867 120.500 0.038 0.000 2.148 17 R HA -0.052 4.288 4.340 0.001 0.000 0.227 17 R C 2.801 179.126 176.300 0.041 0.000 1.103 17 R CA 1.168 57.293 56.100 0.043 0.000 0.983 17 R CB -0.529 29.807 30.300 0.060 0.000 0.874 17 R HN 0.708 nan 8.270 nan 0.000 0.451 18 S N 1.065 116.791 115.700 0.044 0.000 2.351 18 S HA -0.168 4.303 4.470 0.001 0.000 0.220 18 S C 2.180 176.802 174.600 0.037 0.000 1.035 18 S CA 1.925 60.154 58.200 0.048 0.000 1.031 18 S CB -0.282 62.949 63.200 0.052 0.000 0.928 18 S HN 0.493 nan 8.310 nan 0.000 0.433 19 S N 2.241 117.960 115.700 0.030 0.000 2.399 19 S HA -0.067 4.403 4.470 0.001 0.000 0.231 19 S C 1.760 176.371 174.600 0.018 0.000 1.022 19 S CA 0.683 58.897 58.200 0.023 0.000 0.983 19 S CB -0.453 62.759 63.200 0.019 0.000 0.803 19 S HN 0.382 nan 8.310 nan 0.000 0.480 20 R N 1.528 122.040 120.500 0.020 0.000 2.117 20 R HA 0.003 4.344 4.340 0.001 0.000 0.243 20 R C 2.328 178.635 176.300 0.012 0.000 1.143 20 R CA 1.454 57.563 56.100 0.016 0.000 0.968 20 R CB -0.555 29.757 30.300 0.020 0.000 0.863 20 R HN 0.606 nan 8.270 nan 0.000 0.444 21 A N -0.174 122.655 122.820 0.014 0.000 2.267 21 A HA 0.271 4.592 4.320 0.001 0.000 0.213 21 A C 1.037 178.623 177.584 0.003 0.000 1.192 21 A CA 0.515 52.555 52.037 0.005 0.000 0.851 21 A CB 0.357 19.361 19.000 0.006 0.000 0.881 21 A HN 0.381 nan 8.150 nan 0.000 0.494 22 G N -0.180 108.628 108.800 0.013 0.000 2.353 22 G HA2 -0.162 3.798 3.960 0.001 0.000 0.294 22 G HA3 -0.162 3.798 3.960 0.001 0.000 0.294 22 G C -0.353 174.559 174.900 0.021 0.000 1.077 22 G CA 0.520 45.628 45.100 0.013 0.000 1.098 22 G HN 0.538 nan 8.290 nan 0.000 0.511 23 L N -0.795 120.452 121.223 0.039 0.000 2.371 23 L HA 0.495 4.835 4.340 0.001 0.000 0.262 23 L C 1.033 177.960 176.870 0.095 0.000 1.006 23 L CA -1.322 53.557 54.840 0.066 0.000 0.818 23 L CB 1.735 43.839 42.059 0.075 0.000 1.354 23 L HN 0.089 nan 8.230 nan 0.000 0.415 24 Q N 0.641 120.529 119.800 0.146 0.000 2.259 24 Q HA 0.177 4.517 4.340 0.001 0.000 0.201 24 Q C 0.005 176.123 176.000 0.196 0.000 0.938 24 Q CA 0.712 56.609 55.803 0.157 0.000 0.872 24 Q CB 0.210 29.060 28.738 0.187 0.000 0.971 24 Q HN 0.349 nan 8.270 nan 0.000 0.494 25 F N 4.024 123.983 119.950 0.014 0.000 2.538 25 F HA 0.095 4.622 4.527 0.001 0.000 0.371 25 F C -1.622 174.191 175.800 0.021 0.000 1.087 25 F CA -2.328 55.683 58.000 0.018 0.000 1.250 25 F CB 0.314 39.327 39.000 0.021 0.000 1.110 25 F HN -0.066 nan 8.300 nan 0.000 0.570 26 P HA 0.046 nan 4.420 nan 0.000 0.271 26 P C 0.835 178.179 177.300 0.074 0.000 1.380 26 P CA 0.212 63.327 63.100 0.026 0.000 0.992 26 P CB 0.623 32.300 31.700 -0.038 0.000 1.230 27 V N 4.372 124.338 119.914 0.087 0.000 2.252 27 V HA -0.264 3.856 4.120 0.001 0.000 0.249 27 V C 2.777 178.937 176.094 0.110 0.000 1.056 27 V CA 2.833 65.188 62.300 0.092 0.000 1.022 27 V CB -1.668 30.201 31.823 0.077 0.000 0.641 27 V HN 0.574 nan 8.190 nan 0.000 0.445 28 G N -0.221 108.637 108.800 0.097 0.000 2.529 28 G HA2 -0.414 3.546 3.960 0.001 0.000 0.219 28 G HA3 -0.414 3.546 3.960 0.001 0.000 0.219 28 G C 1.644 176.606 174.900 0.104 0.000 1.177 28 G CA 1.475 46.636 45.100 0.102 0.000 0.773 28 G HN 0.482 nan 8.290 nan 0.000 0.573 29 R N -0.173 120.369 120.500 0.071 0.000 2.083 29 R HA -0.041 4.299 4.340 0.001 0.000 0.237 29 R C 2.610 178.964 176.300 0.091 0.000 1.137 29 R CA 1.776 57.911 56.100 0.059 0.000 0.951 29 R CB -0.668 29.646 30.300 0.024 0.000 0.851 29 R HN 0.237 nan 8.270 nan 0.000 0.434 30 V N 0.343 120.321 119.914 0.106 0.000 2.515 30 V HA -0.209 3.912 4.120 0.001 0.000 0.250 30 V C 2.274 178.458 176.094 0.149 0.000 1.058 30 V CA 1.950 64.318 62.300 0.113 0.000 1.064 30 V CB -0.752 31.134 31.823 0.105 0.000 0.675 30 V HN 0.484 nan 8.190 nan 0.000 0.461 31 H N 0.631 119.734 119.070 0.054 0.000 2.387 31 H HA -0.106 4.451 4.556 0.002 0.000 0.299 31 H C 2.482 177.842 175.328 0.054 0.000 1.090 31 H CA 2.078 58.157 56.048 0.051 0.000 1.332 31 H CB -0.020 29.767 29.762 0.042 0.000 1.386 31 H HN 0.285 nan 8.280 nan 0.000 0.516 32 R N -0.094 120.515 120.500 0.181 0.000 2.066 32 R HA -0.053 4.287 4.340 0.001 0.000 0.232 32 R C 2.542 178.906 176.300 0.108 0.000 1.131 32 R CA 1.231 57.382 56.100 0.085 0.000 0.955 32 R CB -0.154 30.177 30.300 0.050 0.000 0.851 32 R HN 0.276 nan 8.270 nan 0.000 0.432 33 L N 0.755 122.052 121.223 0.123 0.000 2.353 33 L HA -0.140 4.200 4.340 0.001 0.000 0.220 33 L C 2.152 179.154 176.870 0.219 0.000 1.133 33 L CA 0.663 55.587 54.840 0.140 0.000 0.798 33 L CB -0.213 41.921 42.059 0.126 0.000 0.922 33 L HN 0.270 nan 8.230 nan 0.000 0.445 34 L N -0.839 120.520 121.223 0.227 0.000 2.240 34 L HA -0.077 4.263 4.340 0.001 0.000 0.211 34 L C 2.763 179.810 176.870 0.296 0.000 1.106 34 L CA 0.817 55.836 54.840 0.299 0.000 0.793 34 L CB -0.221 41.950 42.059 0.186 0.000 0.927 34 L HN 0.231 nan 8.230 nan 0.000 0.446 35 R N 0.462 121.078 120.500 0.192 0.000 2.055 35 R HA -0.134 4.206 4.340 0.001 0.000 0.226 35 R C 2.211 178.548 176.300 0.061 0.000 1.135 35 R CA 1.225 57.394 56.100 0.114 0.000 0.959 35 R CB -0.317 30.023 30.300 0.066 0.000 0.854 35 R HN 0.254 nan 8.270 nan 0.000 0.431 36 K N 0.858 121.291 120.400 0.055 0.000 2.362 36 K HA -0.043 4.277 4.320 0.001 0.000 0.200 36 K C 1.652 178.229 176.600 -0.039 0.000 1.046 36 K CA 1.573 57.867 56.287 0.011 0.000 0.952 36 K CB 0.024 32.537 32.500 0.021 0.000 0.753 36 K HN 0.205 nan 8.250 nan 0.000 0.466 37 G N 0.796 109.566 108.800 -0.050 0.000 2.880 37 G HA2 -0.107 3.853 3.960 0.001 0.000 0.209 37 G HA3 -0.107 3.853 3.960 0.001 0.000 0.209 37 G C -0.349 174.163 174.900 -0.647 0.000 1.157 37 G CA 0.009 44.925 45.100 -0.308 0.000 0.779 37 G HN 0.575 nan 8.290 nan 0.000 0.539 38 N N -1.582 116.912 118.700 -0.342 0.000 2.726 38 N HA -0.196 4.545 4.740 0.001 0.000 0.253 38 N C 0.182 175.512 175.510 -0.299 0.000 1.059 38 N CA 0.343 53.242 53.050 -0.252 0.000 0.701 38 N CB -1.353 37.008 38.487 -0.210 0.000 0.899 38 N HN 0.527 nan 8.380 nan 0.000 0.548 39 Y N -0.888 119.422 120.300 0.017 0.000 2.479 39 Y HA 0.520 5.070 4.550 -0.000 0.000 0.283 39 Y C 1.356 177.262 175.900 0.010 0.000 1.109 39 Y CA 0.643 58.751 58.100 0.013 0.000 1.239 39 Y CB 0.618 39.087 38.460 0.015 0.000 1.108 39 Y HN 0.403 nan 8.280 nan 0.000 0.548 40 A N -0.825 122.084 122.820 0.148 0.000 2.564 40 A HA 0.424 4.744 4.320 0.001 0.000 0.291 40 A C 0.114 177.735 177.584 0.062 0.000 1.102 40 A CA -0.615 51.473 52.037 0.085 0.000 0.660 40 A CB 0.663 19.710 19.000 0.078 0.000 1.283 40 A HN -0.081 nan 8.150 nan 0.000 0.430 41 E N 0.353 120.579 120.200 0.043 0.000 2.072 41 E HA -0.063 4.287 4.350 0.001 0.000 0.191 41 E C 0.235 176.861 176.600 0.043 0.000 0.985 41 E CA 1.182 57.603 56.400 0.034 0.000 0.801 41 E CB -0.012 29.703 29.700 0.024 0.000 0.750 41 E HN 0.509 nan 8.360 nan 0.000 0.452 42 R N 0.159 120.688 120.500 0.049 0.000 2.637 42 R HA 0.521 4.861 4.340 0.001 0.000 0.291 42 R C -0.824 175.521 176.300 0.075 0.000 0.963 42 R CA -0.593 55.542 56.100 0.058 0.000 0.901 42 R CB 2.458 32.785 30.300 0.044 0.000 1.160 42 R HN -0.189 nan 8.270 nan 0.000 0.457 43 V N 1.904 121.884 119.914 0.110 0.000 2.384 43 V HA 0.367 4.488 4.120 0.001 0.000 0.287 43 V C 0.721 176.881 176.094 0.110 0.000 1.020 43 V CA -0.803 61.568 62.300 0.119 0.000 0.850 43 V CB 1.555 33.501 31.823 0.205 0.000 0.987 43 V HN 0.958 nan 8.190 nan 0.000 0.436 44 G N 2.942 111.760 108.800 0.031 0.000 2.491 44 G HA2 0.401 4.361 3.960 0.001 0.000 0.242 44 G HA3 0.401 4.361 3.960 0.001 0.000 0.242 44 G C 1.010 175.882 174.900 -0.047 0.000 1.266 44 G CA 0.187 45.294 45.100 0.013 0.000 0.844 44 G HN 1.057 nan 8.290 nan 0.000 0.571 45 A N 1.248 124.070 122.820 0.003 0.000 2.121 45 A HA 0.145 4.465 4.320 0.001 0.000 0.218 45 A C 2.315 179.855 177.584 -0.073 0.000 1.154 45 A CA 1.798 53.825 52.037 -0.016 0.000 0.679 45 A CB -0.151 18.895 19.000 0.076 0.000 0.795 45 A HN 0.959 nan 8.150 nan 0.000 0.458 46 G N -1.467 107.306 108.800 -0.045 0.000 2.838 46 G HA2 0.281 4.241 3.960 0.001 0.000 0.210 46 G HA3 0.281 4.241 3.960 0.001 0.000 0.210 46 G C 1.434 176.326 174.900 -0.013 0.000 1.153 46 G CA 0.902 45.994 45.100 -0.012 0.000 0.778 46 G HN 0.606 nan 8.290 nan 0.000 0.539 47 A N 2.082 124.854 122.820 -0.079 0.000 1.873 47 A HA 0.094 4.414 4.320 0.001 0.000 0.215 47 A C 0.765 178.308 177.584 -0.069 0.000 1.186 47 A CA 1.595 53.584 52.037 -0.080 0.000 0.616 47 A CB -0.880 18.055 19.000 -0.109 0.000 0.823 47 A HN 0.333 nan 8.150 nan 0.000 0.442 48 P HA -0.028 nan 4.420 nan 0.000 0.226 48 P C 1.461 178.760 177.300 -0.001 0.000 1.153 48 P CA 0.913 63.960 63.100 -0.088 0.000 0.777 48 P CB -0.082 31.511 31.700 -0.178 0.000 0.794 49 V N -0.879 119.036 119.914 0.002 0.000 2.283 49 V HA -0.224 3.896 4.120 0.001 0.000 0.243 49 V C 2.523 178.655 176.094 0.064 0.000 1.039 49 V CA 1.524 63.843 62.300 0.032 0.000 1.016 49 V CB -1.459 30.376 31.823 0.020 0.000 0.650 49 V HN -0.014 nan 8.190 nan 0.000 0.449 50 Y N -0.133 120.142 120.300 -0.041 0.000 2.165 50 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 50 Y C 2.370 178.248 175.900 -0.037 0.000 1.155 50 Y CA 1.725 59.801 58.100 -0.041 0.000 1.164 50 Y CB 0.016 38.447 38.460 -0.048 0.000 0.978 50 Y HN 0.199 nan 8.280 nan 0.000 0.513 51 L N 0.287 121.638 121.223 0.213 0.000 2.017 51 L HA -0.136 4.204 4.340 0.001 0.000 0.208 51 L C 2.470 179.395 176.870 0.091 0.000 1.073 51 L CA 2.095 57.009 54.840 0.124 0.000 0.745 51 L CB -1.266 40.822 42.059 0.048 0.000 0.894 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 A N -0.819 122.057 122.820 0.092 0.000 1.972 52 A HA -0.100 4.221 4.320 0.001 0.000 0.219 52 A C 2.400 179.999 177.584 0.025 0.000 1.169 52 A CA 1.744 53.855 52.037 0.123 0.000 0.635 52 A CB -0.975 18.117 19.000 0.154 0.000 0.810 52 A HN 0.563 nan 8.150 nan 0.000 0.446 53 A N -0.509 122.305 122.820 -0.010 0.000 1.841 53 A HA 0.032 4.353 4.320 0.001 0.000 0.214 53 A C 2.192 179.730 177.584 -0.077 0.000 1.195 53 A CA 1.629 53.620 52.037 -0.077 0.000 0.611 53 A CB -1.098 17.813 19.000 -0.149 0.000 0.835 53 A HN 0.397 nan 8.150 nan 0.000 0.443 54 V N 0.534 120.437 119.914 -0.019 0.000 2.282 54 V HA -0.319 3.802 4.120 0.001 0.000 0.249 54 V C 2.602 178.690 176.094 -0.010 0.000 1.057 54 V CA 2.166 64.495 62.300 0.048 0.000 1.032 54 V CB -0.903 30.992 31.823 0.119 0.000 0.645 54 V HN 0.561 nan 8.190 nan 0.000 0.447 55 L N -0.464 120.704 121.223 -0.092 0.000 2.079 55 L HA -0.232 4.109 4.340 0.001 0.000 0.210 55 L C 2.584 179.094 176.870 -0.600 0.000 1.081 55 L CA 2.059 56.765 54.840 -0.223 0.000 0.752 55 L CB -0.545 41.464 42.059 -0.083 0.000 0.896 55 L HN 0.443 nan 8.230 nan 0.000 0.433 56 E N -0.648 119.104 120.200 -0.746 0.000 2.107 56 E HA -0.244 4.106 4.350 0.001 0.000 0.191 56 E C 2.150 178.556 176.600 -0.325 0.000 0.982 56 E CA 0.818 56.727 56.400 -0.820 0.000 0.809 56 E CB -0.077 29.312 29.700 -0.517 0.000 0.756 56 E HN 0.412 nan 8.360 nan 0.000 0.459 57 Y N 1.417 121.558 120.300 -0.266 0.000 2.097 57 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 57 Y C 1.889 177.705 175.900 -0.140 0.000 1.152 57 Y CA 1.727 59.729 58.100 -0.163 0.000 1.136 57 Y CB -0.563 37.822 38.460 -0.126 0.000 0.975 57 Y HN 0.010 nan 8.280 nan 0.000 0.498 58 L N -0.159 120.855 121.223 -0.348 0.000 2.043 58 L HA -0.269 4.071 4.340 0.001 0.000 0.212 58 L C 2.753 179.443 176.870 -0.301 0.000 1.075 58 L CA 2.304 56.918 54.840 -0.377 0.000 0.752 58 L CB -1.025 40.943 42.059 -0.152 0.000 0.891 58 L HN 0.479 nan 8.230 nan 0.000 0.432 59 T N -1.909 112.496 114.554 -0.249 0.000 2.951 59 T HA -0.038 4.312 4.350 0.001 0.000 0.268 59 T C 1.818 176.439 174.700 -0.130 0.000 1.073 59 T CA 0.926 62.941 62.100 -0.142 0.000 1.134 59 T CB 0.016 68.861 68.868 -0.037 0.000 0.884 59 T HN 0.326 nan 8.240 nan 0.000 0.479 60 A N 1.246 123.958 122.820 -0.180 0.000 1.898 60 A HA 0.017 4.337 4.320 0.001 0.000 0.216 60 A C 2.235 179.720 177.584 -0.165 0.000 1.181 60 A CA 1.949 53.907 52.037 -0.131 0.000 0.620 60 A CB -0.945 17.993 19.000 -0.103 0.000 0.819 60 A HN 0.597 nan 8.150 nan 0.000 0.442 61 E N 0.154 120.174 120.200 -0.300 0.000 2.049 61 E HA -0.208 4.142 4.350 0.001 0.000 0.198 61 E C 1.726 178.230 176.600 -0.161 0.000 1.007 61 E CA 1.756 57.986 56.400 -0.283 0.000 0.809 61 E CB -0.380 29.036 29.700 -0.474 0.000 0.749 61 E HN 0.604 nan 8.360 nan 0.000 0.450 62 I N -0.495 119.989 120.570 -0.142 0.000 2.286 62 I HA -0.179 3.992 4.170 0.001 0.000 0.245 62 I C 1.985 178.074 176.117 -0.046 0.000 1.104 62 I CA 0.834 62.087 61.300 -0.077 0.000 1.397 62 I CB 0.039 38.004 38.000 -0.059 0.000 1.072 62 I HN 0.160 nan 8.210 nan 0.000 0.417 63 L N 0.548 121.745 121.223 -0.043 0.000 2.131 63 L HA -0.205 4.135 4.340 0.001 0.000 0.210 63 L C 2.455 179.311 176.870 -0.024 0.000 1.092 63 L CA 1.456 56.285 54.840 -0.019 0.000 0.759 63 L CB -0.652 41.404 42.059 -0.005 0.000 0.903 63 L HN 0.353 nan 8.230 nan 0.000 0.435 64 E N 1.033 121.209 120.200 -0.040 0.000 2.031 64 E HA -0.218 4.132 4.350 0.001 0.000 0.193 64 E C 2.195 178.776 176.600 -0.031 0.000 0.994 64 E CA 1.436 57.816 56.400 -0.034 0.000 0.800 64 E CB -0.291 29.385 29.700 -0.040 0.000 0.752 64 E HN 0.361 nan 8.360 nan 0.000 0.447 65 L N 0.161 121.364 121.223 -0.034 0.000 2.046 65 L HA -0.144 4.196 4.340 0.001 0.000 0.208 65 L C 2.630 179.490 176.870 -0.017 0.000 1.077 65 L CA 1.215 56.040 54.840 -0.025 0.000 0.747 65 L CB -0.600 41.444 42.059 -0.026 0.000 0.896 65 L HN 0.296 nan 8.230 nan 0.000 0.432 66 A N 0.226 123.042 122.820 -0.007 0.000 1.898 66 A HA -0.085 4.235 4.320 0.001 0.000 0.216 66 A C 2.425 179.995 177.584 -0.023 0.000 1.181 66 A CA 1.493 53.540 52.037 0.018 0.000 0.620 66 A CB -1.250 17.775 19.000 0.043 0.000 0.819 66 A HN 0.432 nan 8.150 nan 0.000 0.442 67 G N 0.302 109.082 108.800 -0.034 0.000 2.469 67 G HA2 -0.339 3.621 3.960 0.001 0.000 0.219 67 G HA3 -0.339 3.621 3.960 0.001 0.000 0.219 67 G C 1.409 176.257 174.900 -0.087 0.000 1.150 67 G CA 1.335 46.398 45.100 -0.061 0.000 0.763 67 G HN 0.538 nan 8.290 nan 0.000 0.561 68 N N 1.153 119.816 118.700 -0.062 0.000 2.142 68 N HA -0.020 4.720 4.740 0.001 0.000 0.186 68 N C 2.504 177.965 175.510 -0.082 0.000 1.023 68 N CA 1.295 54.309 53.050 -0.060 0.000 0.852 68 N CB -0.684 37.781 38.487 -0.037 0.000 0.998 68 N HN 0.310 nan 8.380 nan 0.000 0.424 69 A N 0.860 123.633 122.820 -0.079 0.000 1.908 69 A HA -0.043 4.278 4.320 0.001 0.000 0.218 69 A C 2.298 179.739 177.584 -0.238 0.000 1.181 69 A CA 2.058 54.047 52.037 -0.079 0.000 0.627 69 A CB -0.878 18.129 19.000 0.012 0.000 0.818 69 A HN 0.326 nan 8.150 nan 0.000 0.445 70 A N -0.497 122.045 122.820 -0.464 0.000 1.969 70 A HA -0.107 4.213 4.320 0.001 0.000 0.218 70 A C 2.223 179.614 177.584 -0.321 0.000 1.169 70 A CA 1.626 53.198 52.037 -0.776 0.000 0.635 70 A CB -0.425 18.158 19.000 -0.695 0.000 0.810 70 A HN 0.598 nan 8.150 nan 0.000 0.445 71 R N -0.171 120.216 120.500 -0.187 0.000 2.073 71 R HA -0.114 4.226 4.340 0.001 0.000 0.229 71 R C 0.895 177.149 176.300 -0.076 0.000 1.120 71 R CA 1.524 57.562 56.100 -0.103 0.000 0.967 71 R CB -0.326 29.931 30.300 -0.072 0.000 0.862 71 R HN 0.322 nan 8.270 nan 0.000 0.436 72 D N 0.393 120.750 120.400 -0.072 0.000 2.389 72 D HA -0.115 4.525 4.640 0.001 0.000 0.221 72 D C 0.410 176.693 176.300 -0.027 0.000 0.974 72 D CA 0.834 54.810 54.000 -0.040 0.000 0.923 72 D CB -0.061 40.722 40.800 -0.029 0.000 0.892 72 D HN 0.312 nan 8.370 nan 0.000 0.518 73 N N 0.107 118.781 118.700 -0.043 0.000 2.235 73 N HA 0.038 4.779 4.740 0.001 0.000 0.231 73 N C -0.211 175.296 175.510 -0.005 0.000 1.177 73 N CA -0.063 52.985 53.050 -0.003 0.000 0.874 73 N CB 0.840 39.357 38.487 0.050 0.000 1.097 73 N HN 0.011 nan 8.380 nan 0.000 0.518 74 K N 0.413 120.798 120.400 -0.026 0.000 3.069 74 K HA -0.171 4.149 4.320 0.001 0.000 0.267 74 K C -0.551 176.043 176.600 -0.011 0.000 1.082 74 K CA 0.945 57.222 56.287 -0.017 0.000 0.782 74 K CB -0.576 31.922 32.500 -0.004 0.000 1.230 74 K HN 0.094 nan 8.250 nan 0.000 0.488 75 K N -0.644 119.739 120.400 -0.028 0.000 2.156 75 K HA 0.269 4.590 4.320 0.001 0.000 0.250 75 K C 0.919 177.499 176.600 -0.033 0.000 0.955 75 K CA -0.538 55.746 56.287 -0.005 0.000 0.855 75 K CB 1.731 34.263 32.500 0.053 0.000 1.101 75 K HN -0.124 nan 8.250 nan 0.000 0.434 76 T N 0.612 115.165 114.554 -0.002 0.000 3.015 76 T HA 0.065 4.415 4.350 0.001 0.000 0.250 76 T C 0.460 175.164 174.700 0.008 0.000 1.057 76 T CA 0.472 62.568 62.100 -0.007 0.000 1.066 76 T CB 0.225 69.094 68.868 0.001 0.000 0.959 76 T HN 0.294 nan 8.240 nan 0.000 0.488 77 R N 1.325 121.850 120.500 0.043 0.000 2.393 77 R HA 0.482 4.822 4.340 0.001 0.000 0.310 77 R C -0.831 175.563 176.300 0.156 0.000 0.968 77 R CA -0.556 55.587 56.100 0.072 0.000 0.867 77 R CB 0.646 30.986 30.300 0.066 0.000 1.124 77 R HN 0.225 nan 8.270 nan 0.000 0.450 78 I N 7.060 127.718 120.570 0.145 0.000 2.517 78 I HA 0.068 4.239 4.170 0.001 0.000 0.285 78 I C 0.644 176.884 176.117 0.206 0.000 1.106 78 I CA 0.263 61.731 61.300 0.281 0.000 1.402 78 I CB 0.305 38.389 38.000 0.139 0.000 1.399 78 I HN 0.542 nan 8.210 nan 0.000 0.535 79 I N 4.695 125.354 120.570 0.148 0.000 3.023 79 I HA 0.485 4.655 4.170 0.001 0.000 0.312 79 I C -2.198 173.831 176.117 -0.148 0.000 1.056 79 I CA -2.449 58.788 61.300 -0.105 0.000 1.033 79 I CB 1.227 39.099 38.000 -0.213 0.000 1.233 79 I HN 0.198 nan 8.210 nan 0.000 0.462 80 P HA -0.178 nan 4.420 nan 0.000 0.217 80 P C 1.482 178.720 177.300 -0.104 0.000 1.148 80 P CA 1.550 64.604 63.100 -0.076 0.000 0.828 80 P CB -0.052 31.613 31.700 -0.057 0.000 0.783 81 R N -0.436 119.946 120.500 -0.196 0.000 2.096 81 R HA -0.180 4.161 4.340 0.001 0.000 0.235 81 R C 1.962 178.195 176.300 -0.112 0.000 1.127 81 R CA 1.753 57.747 56.100 -0.175 0.000 0.968 81 R CB -1.102 29.072 30.300 -0.211 0.000 0.861 81 R HN 0.322 nan 8.270 nan 0.000 0.440 82 H N -0.440 118.629 119.070 -0.002 0.000 2.462 82 H HA 0.026 4.582 4.556 0.000 0.000 0.292 82 H C 1.809 177.134 175.328 -0.006 0.000 1.049 82 H CA 1.195 57.241 56.048 -0.004 0.000 1.334 82 H CB 0.095 29.855 29.762 -0.004 0.000 1.404 82 H HN 0.163 nan 8.280 nan 0.000 0.544 83 L N 0.259 121.529 121.223 0.078 0.000 2.109 83 L HA -0.142 4.199 4.340 0.001 0.000 0.207 83 L C 2.602 179.487 176.870 0.025 0.000 1.086 83 L CA 0.906 55.772 54.840 0.043 0.000 0.760 83 L CB -0.245 41.827 42.059 0.023 0.000 0.910 83 L HN 0.229 nan 8.230 nan 0.000 0.437 84 Q N 0.992 120.799 119.800 0.013 0.000 2.050 84 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 84 Q C 2.161 178.171 176.000 0.016 0.000 0.980 84 Q CA 1.783 57.590 55.803 0.006 0.000 0.840 84 Q CB -0.375 28.359 28.738 -0.006 0.000 0.898 84 Q HN 0.435 nan 8.270 nan 0.000 0.424 85 L N -0.011 121.230 121.223 0.030 0.000 2.046 85 L HA -0.160 4.181 4.340 0.001 0.000 0.208 85 L C 2.480 179.366 176.870 0.027 0.000 1.077 85 L CA 1.080 55.940 54.840 0.034 0.000 0.747 85 L CB -0.831 41.263 42.059 0.059 0.000 0.896 85 L HN 0.358 nan 8.230 nan 0.000 0.432 86 A N -0.301 122.538 122.820 0.032 0.000 1.877 86 A HA -0.153 4.168 4.320 0.001 0.000 0.216 86 A C 2.312 179.898 177.584 0.004 0.000 1.186 86 A CA 1.970 54.017 52.037 0.016 0.000 0.620 86 A CB -0.810 18.200 19.000 0.016 0.000 0.822 86 A HN 0.203 nan 8.150 nan 0.000 0.443 87 V N -0.110 119.807 119.914 0.005 0.000 2.453 87 V HA -0.138 3.982 4.120 0.001 0.000 0.247 87 V C 2.552 178.647 176.094 0.001 0.000 1.048 87 V CA 1.749 64.048 62.300 -0.001 0.000 1.049 87 V CB -0.726 31.096 31.823 -0.001 0.000 0.672 87 V HN 0.427 nan 8.190 nan 0.000 0.457 88 R N 0.303 120.806 120.500 0.004 0.000 2.210 88 R HA 0.102 4.443 4.340 0.001 0.000 0.203 88 R C 1.626 177.928 176.300 0.004 0.000 1.010 88 R CA 0.399 56.501 56.100 0.004 0.000 1.008 88 R CB -0.693 29.610 30.300 0.005 0.000 0.923 88 R HN 0.485 nan 8.270 nan 0.000 0.469 89 N N 0.936 119.639 118.700 0.005 0.000 2.467 89 N HA -0.067 4.673 4.740 0.001 0.000 0.184 89 N C -0.224 175.287 175.510 0.002 0.000 1.106 89 N CA 0.432 53.485 53.050 0.004 0.000 0.892 89 N CB 0.315 38.806 38.487 0.006 0.000 0.969 89 N HN 0.221 nan 8.380 nan 0.000 0.454 90 D N 0.894 121.294 120.400 0.000 0.000 2.392 90 D HA 0.072 4.713 4.640 0.001 0.000 0.228 90 D C 0.492 176.793 176.300 0.000 0.000 1.074 90 D CA -0.178 53.821 54.000 -0.001 0.000 0.838 90 D CB 1.437 42.233 40.800 -0.007 0.000 1.067 90 D HN 0.016 nan 8.370 nan 0.000 0.511 91 E N 2.153 122.354 120.200 0.003 0.000 2.169 91 E HA -0.237 4.114 4.350 0.001 0.000 0.202 91 E C 0.973 177.576 176.600 0.006 0.000 1.016 91 E CA 1.538 57.940 56.400 0.005 0.000 0.817 91 E CB 0.452 30.156 29.700 0.006 0.000 0.736 91 E HN 0.621 nan 8.360 nan 0.000 0.462 92 E N -0.316 119.887 120.200 0.006 0.000 2.127 92 E HA -0.024 4.327 4.350 0.001 0.000 0.191 92 E C 2.272 178.875 176.600 0.005 0.000 0.964 92 E CA 0.085 56.491 56.400 0.009 0.000 0.832 92 E CB 0.127 29.838 29.700 0.018 0.000 0.790 92 E HN 0.203 nan 8.360 nan 0.000 0.465 93 L N 1.458 122.679 121.223 -0.004 0.000 2.017 93 L HA -0.215 4.125 4.340 0.001 0.000 0.208 93 L C 2.428 179.296 176.870 -0.003 0.000 1.073 93 L CA 1.102 55.937 54.840 -0.010 0.000 0.745 93 L CB -0.563 41.484 42.059 -0.021 0.000 0.894 93 L HN 0.167 nan 8.230 nan 0.000 0.432 94 N N 0.642 119.341 118.700 -0.001 0.000 2.060 94 N HA -0.292 4.448 4.740 0.001 0.000 0.195 94 N C 1.799 177.311 175.510 0.003 0.000 1.028 94 N CA 1.911 54.961 53.050 0.001 0.000 0.861 94 N CB -0.089 38.399 38.487 0.002 0.000 1.029 94 N HN 0.181 nan 8.380 nan 0.000 0.428 95 K N -0.501 119.902 120.400 0.004 0.000 2.057 95 K HA -0.089 4.232 4.320 0.001 0.000 0.206 95 K C 1.987 178.591 176.600 0.007 0.000 1.050 95 K CA 0.931 57.221 56.287 0.006 0.000 0.935 95 K CB -0.290 32.214 32.500 0.007 0.000 0.715 95 K HN 0.230 nan 8.250 nan 0.000 0.439 96 L N 1.133 122.360 121.223 0.007 0.000 2.127 96 L HA -0.074 4.266 4.340 0.001 0.000 0.211 96 L C 0.945 177.818 176.870 0.006 0.000 1.089 96 L CA 1.664 56.508 54.840 0.008 0.000 0.757 96 L CB 0.016 42.080 42.059 0.007 0.000 0.899 96 L HN 0.158 nan 8.230 nan 0.000 0.434 97 L N -0.629 120.597 121.223 0.004 0.000 3.141 97 L HA 0.347 4.687 4.340 0.001 0.000 0.263 97 L C 1.737 178.610 176.870 0.005 0.000 1.312 97 L CA 0.192 55.035 54.840 0.005 0.000 1.012 97 L CB -0.227 41.834 42.059 0.003 0.000 1.408 97 L HN 0.189 nan 8.230 nan 0.000 0.559 98 G N 0.170 108.973 108.800 0.005 0.000 2.443 98 G HA2 -0.148 3.812 3.960 0.001 0.000 0.219 98 G HA3 -0.148 3.812 3.960 0.001 0.000 0.219 98 G C 1.355 176.258 174.900 0.005 0.000 1.131 98 G CA 0.180 45.283 45.100 0.005 0.000 0.775 98 G HN 0.343 nan 8.290 nan 0.000 0.547 99 R N -0.509 119.995 120.500 0.006 0.000 2.700 99 R HA 0.393 4.733 4.340 0.001 0.000 0.377 99 R C -1.065 175.240 176.300 0.007 0.000 1.130 99 R CA -0.156 55.948 56.100 0.006 0.000 1.055 99 R CB 1.295 31.599 30.300 0.007 0.000 1.387 99 R HN 0.117 nan 8.270 nan 0.000 0.580 100 V N 0.403 120.321 119.914 0.006 0.000 2.540 100 V HA 0.334 4.454 4.120 0.001 0.000 0.302 100 V C 0.051 176.148 176.094 0.004 0.000 1.035 100 V CA -0.665 61.639 62.300 0.006 0.000 0.873 100 V CB 2.264 34.091 31.823 0.007 0.000 0.992 100 V HN 0.108 nan 8.190 nan 0.000 0.428 101 T N 5.875 120.431 114.554 0.004 0.000 2.795 101 T HA 0.603 4.953 4.350 0.001 0.000 0.282 101 T C -0.182 174.519 174.700 0.001 0.000 0.980 101 T CA -0.050 62.052 62.100 0.002 0.000 1.012 101 T CB 0.811 69.680 68.868 0.001 0.000 0.936 101 T HN 0.379 nan 8.240 nan 0.000 0.457 102 I N 3.140 123.710 120.570 -0.001 0.000 2.297 102 I HA 0.379 4.550 4.170 0.001 0.000 0.291 102 I C 0.867 176.980 176.117 -0.007 0.000 1.033 102 I CA -0.682 60.616 61.300 -0.003 0.000 1.253 102 I CB 0.858 38.856 38.000 -0.004 0.000 1.396 102 I HN 0.688 nan 8.210 nan 0.000 0.476 103 A N 6.421 129.237 122.820 -0.006 0.000 2.567 103 A HA 0.038 4.358 4.320 0.001 0.000 0.240 103 A C 0.923 178.497 177.584 -0.016 0.000 1.053 103 A CA 0.240 52.272 52.037 -0.009 0.000 0.755 103 A CB 0.028 19.024 19.000 -0.007 0.000 0.978 103 A HN 0.843 nan 8.150 nan 0.000 0.507 104 Q N 0.225 120.014 119.800 -0.019 0.000 2.494 104 Q HA -0.205 4.135 4.340 0.001 0.000 0.266 104 Q C 0.998 176.975 176.000 -0.039 0.000 1.053 104 Q CA 1.271 57.057 55.803 -0.028 0.000 1.029 104 Q CB -2.051 26.669 28.738 -0.031 0.000 1.423 104 Q HN 1.287 nan 8.270 nan 0.000 0.516 105 G N -0.631 108.151 108.800 -0.030 0.000 2.744 105 G HA2 0.350 4.310 3.960 0.001 0.000 0.211 105 G HA3 0.350 4.310 3.960 0.001 0.000 0.211 105 G C 0.929 175.813 174.900 -0.026 0.000 1.146 105 G CA 1.047 46.127 45.100 -0.033 0.000 0.787 105 G HN 0.844 nan 8.290 nan 0.000 0.534 106 G N -0.714 108.074 108.800 -0.020 0.000 2.598 106 G HA2 0.036 3.996 3.960 0.001 0.000 0.269 106 G HA3 0.036 3.996 3.960 0.001 0.000 0.269 106 G C 0.225 175.120 174.900 -0.009 0.000 1.289 106 G CA 1.043 46.135 45.100 -0.014 0.000 0.926 106 G HN 1.533 nan 8.290 nan 0.000 0.567 107 V N -2.765 117.145 119.914 -0.005 0.000 3.155 107 V HA 0.838 4.958 4.120 0.001 0.000 0.313 107 V C 0.638 176.733 176.094 0.001 0.000 1.162 107 V CA -1.272 61.027 62.300 -0.002 0.000 1.048 107 V CB 1.751 33.574 31.823 -0.001 0.000 1.092 107 V HN 1.043 nan 8.190 nan 0.000 0.447 108 L N 1.966 123.191 121.223 0.003 0.000 2.331 108 L HA 0.422 4.762 4.340 0.001 0.000 0.278 108 L C -2.059 174.814 176.870 0.004 0.000 1.106 108 L CA -1.391 53.452 54.840 0.005 0.000 0.824 108 L CB 0.907 42.969 42.059 0.006 0.000 1.142 108 L HN 0.562 nan 8.230 nan 0.000 0.443 109 P HA 0.018 nan 4.420 nan 0.000 0.258 109 P C -0.967 176.336 177.300 0.004 0.000 1.187 109 P CA 0.409 63.512 63.100 0.005 0.000 0.767 109 P CB 0.210 31.914 31.700 0.006 0.000 0.770 110 N N 3.545 122.246 118.700 0.003 0.000 2.542 110 N HA 0.307 5.047 4.740 0.001 0.000 0.288 110 N C -1.696 173.816 175.510 0.002 0.000 1.115 110 N CA -0.399 52.653 53.050 0.003 0.000 0.924 110 N CB 0.933 39.421 38.487 0.003 0.000 1.526 110 N HN 0.107 nan 8.380 nan 0.000 0.515 111 I N 2.538 123.110 120.570 0.002 0.000 2.389 111 I HA 0.276 4.446 4.170 0.001 0.000 0.288 111 I C 0.223 176.341 176.117 0.002 0.000 0.999 111 I CA -0.919 60.382 61.300 0.002 0.000 1.129 111 I CB 1.592 39.593 38.000 0.002 0.000 1.288 111 I HN 0.253 nan 8.210 nan 0.000 0.444 112 Q N 3.452 123.253 119.800 0.002 0.000 2.349 112 Q HA 0.050 4.390 4.340 0.001 0.000 0.287 112 Q C 1.228 177.229 176.000 0.001 0.000 1.044 112 Q CA 0.265 56.068 55.803 0.002 0.000 0.918 112 Q CB 0.733 29.472 28.738 0.001 0.000 1.242 112 Q HN 0.693 nan 8.270 nan 0.000 0.405 113 S N 1.483 117.184 115.700 0.001 0.000 2.369 113 S HA -0.187 4.283 4.470 0.001 0.000 0.225 113 S C 1.765 176.365 174.600 0.001 0.000 1.043 113 S CA 1.866 60.067 58.200 0.001 0.000 1.074 113 S CB -0.358 62.843 63.200 0.001 0.000 0.962 113 S HN 0.670 nan 8.310 nan 0.000 0.433 114 V N 0.206 120.121 119.914 0.001 0.000 3.026 114 V HA 0.029 4.149 4.120 0.001 0.000 0.265 114 V C 1.558 177.653 176.094 0.001 0.000 1.121 114 V CA 1.350 63.651 62.300 0.001 0.000 1.142 114 V CB -0.989 30.835 31.823 0.001 0.000 0.730 114 V HN 0.442 nan 8.190 nan 0.000 0.503 115 L N -0.421 120.802 121.223 0.001 0.000 2.418 115 L HA 0.274 4.614 4.340 0.001 0.000 0.218 115 L C 1.072 177.943 176.870 0.001 0.000 1.125 115 L CA 0.238 55.078 54.840 0.001 0.000 0.835 115 L CB -0.152 41.908 42.059 0.001 0.000 0.953 115 L HN 0.294 nan 8.230 nan 0.000 0.454 116 L N 1.223 122.447 121.223 0.001 0.000 2.417 116 L HA 0.209 4.549 4.340 0.001 0.000 0.268 116 L C -1.488 175.383 176.870 0.001 0.000 1.158 116 L CA -1.694 53.147 54.840 0.001 0.000 0.819 116 L CB -0.062 41.997 42.059 0.001 0.000 1.112 116 L HN -0.062 nan 8.230 nan 0.000 0.458 117 P HA 0.180 nan 4.420 nan 0.000 0.275 117 P C -0.295 177.006 177.300 0.001 0.000 1.270 117 P CA -0.473 62.627 63.100 0.001 0.000 0.791 117 P CB 0.584 32.284 31.700 0.001 0.000 1.089 118 K N -1.717 118.683 120.400 0.001 0.000 1.824 118 K HA -0.224 4.096 4.320 0.001 0.000 0.120 118 K C 0.604 177.205 176.600 0.001 0.000 1.268 118 K CA 1.462 57.749 56.287 0.001 0.000 0.420 118 K CB -1.771 30.729 32.500 0.001 0.000 0.586 118 K HN 0.764 nan 8.250 nan 0.000 0.907 119 K N 0.000 120.400 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 0.001 0.000 0.191 119 K CA 0.000 56.287 56.287 0.001 0.000 0.838 119 K CB 0.000 32.500 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543