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 1n8v_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYTDKYDNIN LDEILANKRL LVAYVNcVME RGKcSPEGKE LKEHLQDAIE DATA SEQUENCE NGCKKCTENQ EKGAYRVIEH LIKNEIEIWR ELTAKYDPTG NWRKKYEDRA DATA SEQUENCE K 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 3 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 4 Y N 0.868 121.131 120.300 -0.063 0.000 2.480 4 Y HA 0.421 4.970 4.550 -0.001 0.000 0.338 4 Y C 1.830 177.658 175.900 -0.119 0.000 1.220 4 Y CA 0.010 58.023 58.100 -0.145 0.000 1.430 4 Y CB 1.144 39.496 38.460 -0.180 0.000 1.311 4 Y HN 0.735 nan 8.280 nan 0.000 0.575 5 T N 1.830 116.396 114.554 0.021 0.000 2.946 5 T HA 0.006 4.356 4.350 -0.001 0.000 0.311 5 T C 0.596 175.280 174.700 -0.027 0.000 1.063 5 T CA -0.307 61.773 62.100 -0.033 0.000 1.139 5 T CB 0.105 68.919 68.868 -0.091 0.000 0.994 5 T HN 0.731 nan 8.240 nan 0.000 0.547 6 D N 2.536 122.906 120.400 -0.050 0.000 2.368 6 D HA 0.029 4.668 4.640 -0.001 0.000 0.218 6 D C 1.424 177.671 176.300 -0.088 0.000 1.112 6 D CA -0.140 53.836 54.000 -0.040 0.000 0.834 6 D CB -0.081 40.702 40.800 -0.028 0.000 0.953 6 D HN 0.787 nan 8.370 nan 0.000 0.505 7 K N -0.016 120.264 120.400 -0.199 0.000 2.283 7 K HA -0.163 4.157 4.320 -0.001 0.000 0.202 7 K C 0.381 176.794 176.600 -0.313 0.000 1.048 7 K CA 0.759 56.864 56.287 -0.304 0.000 0.948 7 K CB -0.413 31.826 32.500 -0.434 0.000 0.742 7 K HN 0.116 nan 8.250 nan 0.000 0.458 8 Y N 1.223 121.514 120.300 -0.015 0.000 2.485 8 Y HA 0.173 4.723 4.550 -0.001 0.000 0.260 8 Y C 0.555 176.440 175.900 -0.024 0.000 1.173 8 Y CA -0.604 57.486 58.100 -0.016 0.000 1.252 8 Y CB 0.296 38.745 38.460 -0.019 0.000 1.123 8 Y HN 0.061 nan 8.280 nan 0.000 0.524 9 D N -0.148 120.299 120.400 0.078 0.000 2.378 9 D HA -0.100 4.540 4.640 -0.001 0.000 0.222 9 D C 0.837 177.154 176.300 0.028 0.000 0.980 9 D CA 0.946 54.972 54.000 0.043 0.000 0.907 9 D CB -0.260 40.551 40.800 0.018 0.000 0.899 9 D HN 0.451 nan 8.370 nan 0.000 0.527 10 N N -0.190 118.531 118.700 0.034 0.000 2.280 10 N HA 0.119 4.858 4.740 -0.001 0.000 0.192 10 N C 0.441 175.966 175.510 0.026 0.000 1.109 10 N CA -0.242 52.821 53.050 0.022 0.000 0.855 10 N CB 0.938 39.436 38.487 0.018 0.000 0.974 10 N HN 0.173 nan 8.380 nan 0.000 0.482 11 I N 1.239 121.832 120.570 0.037 0.000 2.683 11 I HA -0.074 4.096 4.170 -0.001 0.000 0.286 11 I C -0.006 176.105 176.117 -0.009 0.000 1.175 11 I CA 0.014 61.327 61.300 0.022 0.000 1.429 11 I CB 0.406 38.415 38.000 0.015 0.000 1.371 11 I HN 0.116 nan 8.210 nan 0.000 0.569 12 N N 7.674 126.368 118.700 -0.010 0.000 2.402 12 N HA 0.094 4.833 4.740 -0.001 0.000 0.252 12 N C 0.673 176.155 175.510 -0.047 0.000 1.118 12 N CA -0.006 53.030 53.050 -0.024 0.000 0.945 12 N CB 0.899 39.377 38.487 -0.015 0.000 1.147 12 N HN 0.698 nan 8.380 nan 0.000 0.495 13 L N 2.131 123.312 121.223 -0.069 0.000 2.156 13 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 13 L C 1.398 178.202 176.870 -0.110 0.000 1.095 13 L CA 0.698 55.474 54.840 -0.106 0.000 0.770 13 L CB -0.093 41.897 42.059 -0.116 0.000 0.914 13 L HN 0.421 nan 8.230 nan 0.000 0.439 14 D N 0.318 120.667 120.400 -0.085 0.000 2.144 14 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 14 D C 2.043 178.294 176.300 -0.082 0.000 0.984 14 D CA 1.158 55.104 54.000 -0.089 0.000 0.834 14 D CB 0.015 40.780 40.800 -0.058 0.000 0.955 14 D HN 0.417 nan 8.370 nan 0.000 0.465 15 E N 0.183 120.350 120.200 -0.055 0.000 2.106 15 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 15 E C 2.358 178.936 176.600 -0.036 0.000 0.984 15 E CA 0.380 56.758 56.400 -0.036 0.000 0.806 15 E CB 0.035 29.725 29.700 -0.016 0.000 0.750 15 E HN 0.300 nan 8.360 nan 0.000 0.458 16 I N 0.953 121.500 120.570 -0.040 0.000 2.179 16 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 16 I C 2.248 178.321 176.117 -0.073 0.000 1.088 16 I CA 1.036 62.327 61.300 -0.014 0.000 1.357 16 I CB -0.159 37.831 38.000 -0.016 0.000 1.051 16 I HN 0.104 nan 8.210 nan 0.000 0.409 17 L N 0.413 121.532 121.223 -0.174 0.000 2.275 17 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 17 L C 2.446 179.157 176.870 -0.264 0.000 1.119 17 L CA 0.889 55.518 54.840 -0.352 0.000 0.790 17 L CB -0.571 41.126 42.059 -0.604 0.000 0.919 17 L HN 0.227 nan 8.230 nan 0.000 0.443 18 A N -1.114 121.626 122.820 -0.135 0.000 2.251 18 A HA 0.005 4.325 4.320 -0.001 0.000 0.209 18 A C 0.777 178.348 177.584 -0.021 0.000 1.187 18 A CA 0.207 52.208 52.037 -0.059 0.000 0.823 18 A CB -0.228 18.746 19.000 -0.043 0.000 0.846 18 A HN 0.333 nan 8.150 nan 0.000 0.486 19 N N -0.025 118.664 118.700 -0.018 0.000 2.531 19 N HA 0.189 4.929 4.740 -0.001 0.000 0.268 19 N C 0.357 175.875 175.510 0.014 0.000 1.023 19 N CA -0.190 52.861 53.050 0.002 0.000 0.896 19 N CB 1.582 40.070 38.487 0.002 0.000 1.233 19 N HN 0.088 nan 8.380 nan 0.000 0.512 20 K N 2.825 123.239 120.400 0.023 0.000 2.063 20 K HA -0.019 4.300 4.320 -0.001 0.000 0.208 20 K C 1.556 178.171 176.600 0.024 0.000 1.048 20 K CA 1.531 57.837 56.287 0.033 0.000 0.928 20 K CB 0.204 32.724 32.500 0.033 0.000 0.713 20 K HN 0.418 nan 8.250 nan 0.000 0.442 21 R N 0.330 120.836 120.500 0.010 0.000 2.081 21 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 21 R C 2.341 178.633 176.300 -0.013 0.000 1.131 21 R CA 1.484 57.581 56.100 -0.004 0.000 0.960 21 R CB -0.752 29.541 30.300 -0.012 0.000 0.856 21 R HN 0.322 nan 8.270 nan 0.000 0.436 22 L N 0.367 121.591 121.223 0.001 0.000 2.072 22 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 22 L C 2.481 179.399 176.870 0.079 0.000 1.079 22 L CA 0.576 55.420 54.840 0.008 0.000 0.752 22 L CB -0.545 41.544 42.059 0.050 0.000 0.906 22 L HN 0.105 nan 8.230 nan 0.000 0.436 23 L N -0.214 121.068 121.223 0.100 0.000 2.017 23 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 23 L C 2.365 179.307 176.870 0.121 0.000 1.073 23 L CA 1.668 56.593 54.840 0.142 0.000 0.745 23 L CB -0.449 41.657 42.059 0.078 0.000 0.894 23 L HN -0.091 nan 8.230 nan 0.000 0.432 24 V N 0.196 120.146 119.914 0.060 0.000 2.490 24 V HA -0.270 3.849 4.120 -0.001 0.000 0.250 24 V C 2.811 178.910 176.094 0.008 0.000 1.061 24 V CA 1.448 63.771 62.300 0.039 0.000 1.064 24 V CB -1.311 30.525 31.823 0.022 0.000 0.670 24 V HN 0.627 nan 8.190 nan 0.000 0.461 25 A N -0.876 121.913 122.820 -0.051 0.000 1.902 25 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 25 A C 2.047 179.543 177.584 -0.147 0.000 1.181 25 A CA 1.945 53.897 52.037 -0.141 0.000 0.623 25 A CB -0.711 18.133 19.000 -0.261 0.000 0.818 25 A HN 0.562 nan 8.150 nan 0.000 0.443 26 Y N -0.364 119.919 120.300 -0.028 0.000 2.200 26 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 26 Y C 2.614 178.502 175.900 -0.020 0.000 1.137 26 Y CA 1.225 59.303 58.100 -0.036 0.000 1.163 26 Y CB -0.632 37.798 38.460 -0.050 0.000 0.988 26 Y HN 0.086 nan 8.280 nan 0.000 0.518 27 V N 0.467 120.471 119.914 0.151 0.000 2.295 27 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 27 V C 1.675 177.812 176.094 0.073 0.000 1.049 27 V CA 2.326 64.686 62.300 0.099 0.000 1.024 27 V CB -0.784 31.090 31.823 0.086 0.000 0.648 27 V HN 0.493 nan 8.190 nan 0.000 0.447 28 N N -0.739 117.988 118.700 0.046 0.000 2.223 28 N HA -0.212 4.527 4.740 -0.001 0.000 0.185 28 N C 1.953 177.481 175.510 0.030 0.000 1.016 28 N CA 1.429 54.496 53.050 0.029 0.000 0.863 28 N CB -0.313 38.178 38.487 0.006 0.000 0.983 28 N HN 0.610 nan 8.380 nan 0.000 0.429 29 c N 0.354 118.970 118.600 0.027 0.000 2.436 29 c HA -0.025 4.544 4.570 -0.001 0.000 0.277 29 c C 2.542 176.671 174.090 0.065 0.000 1.241 29 c CA 0.506 56.853 56.329 0.030 0.000 1.721 29 c CB -0.947 41.574 42.510 0.017 0.000 2.043 29 c HN 0.206 nan 8.230 nan 0.000 0.472 30 V N 1.554 121.520 119.914 0.088 0.000 2.626 30 V HA -0.138 3.982 4.120 -0.001 0.000 0.252 30 V C 2.387 178.611 176.094 0.216 0.000 1.067 30 V CA 1.621 63.995 62.300 0.125 0.000 1.081 30 V CB -0.623 31.226 31.823 0.044 0.000 0.686 30 V HN 0.558 nan 8.190 nan 0.000 0.468 31 M N -0.731 118.955 119.600 0.144 0.000 2.618 31 M HA 0.110 4.589 4.480 -0.001 0.000 0.240 31 M C 0.759 177.093 176.300 0.057 0.000 1.123 31 M CA 0.387 55.755 55.300 0.114 0.000 1.060 31 M CB -1.161 31.484 32.600 0.074 0.000 1.535 31 M HN 0.474 nan 8.290 nan 0.000 0.507 32 E N 0.679 120.914 120.200 0.059 0.000 2.416 32 E HA -0.250 4.099 4.350 -0.001 0.000 0.249 32 E C 0.550 177.157 176.600 0.012 0.000 1.124 32 E CA 0.699 57.116 56.400 0.028 0.000 0.732 32 E CB -1.564 28.144 29.700 0.013 0.000 1.286 32 E HN 0.723 nan 8.360 nan 0.000 0.394 33 R N -0.945 119.564 120.500 0.014 0.000 2.549 33 R HA 0.397 4.737 4.340 -0.001 0.000 0.361 33 R C 0.565 176.866 176.300 0.000 0.000 0.969 33 R CA 0.134 56.237 56.100 0.005 0.000 1.158 33 R CB 1.143 31.447 30.300 0.005 0.000 1.456 33 R HN 0.081 nan 8.270 nan 0.000 0.540 34 G N 0.623 109.422 108.800 -0.001 0.000 2.690 34 G HA2 0.344 4.304 3.960 -0.001 0.000 0.291 34 G HA3 0.344 4.304 3.960 -0.001 0.000 0.291 34 G C -1.312 173.577 174.900 -0.018 0.000 1.403 34 G CA -0.877 44.216 45.100 -0.012 0.000 0.864 34 G HN -0.092 nan 8.290 nan 0.000 0.480 35 K N -0.580 119.803 120.400 -0.029 0.000 2.355 35 K HA 0.297 4.616 4.320 -0.001 0.000 0.270 35 K C -0.320 176.250 176.600 -0.050 0.000 1.003 35 K CA -0.051 56.215 56.287 -0.034 0.000 0.957 35 K CB 1.152 33.629 32.500 -0.039 0.000 0.939 35 K HN 0.410 nan 8.250 nan 0.000 0.482 36 c N 1.605 120.180 118.600 -0.043 0.000 2.376 36 c HA 0.330 4.899 4.570 -0.001 0.000 0.335 36 c C 0.977 175.025 174.090 -0.069 0.000 1.229 36 c CA -0.735 55.563 56.329 -0.053 0.000 1.867 36 c CB 1.095 43.594 42.510 -0.019 0.000 2.319 36 c HN 0.889 nan 8.230 nan 0.000 0.515 37 S N 2.675 118.310 115.700 -0.108 0.000 2.645 37 S HA 0.323 4.793 4.470 -0.001 0.000 0.266 37 S C -2.010 172.547 174.600 -0.071 0.000 1.258 37 S CA -0.688 57.450 58.200 -0.103 0.000 0.990 37 S CB 0.376 63.478 63.200 -0.163 0.000 0.967 37 S HN 0.559 nan 8.310 nan 0.000 0.556 38 P HA -0.081 nan 4.420 nan 0.000 0.215 38 P C 0.987 178.155 177.300 -0.221 0.000 1.153 38 P CA 1.308 64.373 63.100 -0.057 0.000 0.853 38 P CB -0.033 31.684 31.700 0.028 0.000 0.788 39 E N -0.728 119.209 120.200 -0.438 0.000 2.072 39 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 39 E C 2.309 178.796 176.600 -0.190 0.000 0.985 39 E CA 1.471 57.469 56.400 -0.669 0.000 0.801 39 E CB -1.360 28.015 29.700 -0.543 0.000 0.750 39 E HN 0.218 nan 8.360 nan 0.000 0.452 40 G N 1.093 109.908 108.800 0.024 0.000 2.418 40 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 40 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 40 G C 1.508 176.426 174.900 0.031 0.000 1.158 40 G CA 0.925 46.098 45.100 0.121 0.000 0.771 40 G HN 0.186 nan 8.290 nan 0.000 0.545 41 K N 0.222 120.624 120.400 0.002 0.000 2.057 41 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 41 K C 2.361 178.985 176.600 0.040 0.000 1.049 41 K CA 1.599 57.897 56.287 0.018 0.000 0.931 41 K CB -0.119 32.392 32.500 0.018 0.000 0.714 41 K HN 0.278 nan 8.250 nan 0.000 0.440 42 E N 0.707 120.934 120.200 0.046 0.000 2.077 42 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 42 E C 1.859 178.535 176.600 0.126 0.000 0.989 42 E CA 1.075 57.555 56.400 0.134 0.000 0.800 42 E CB -0.236 29.562 29.700 0.164 0.000 0.746 42 E HN 0.276 nan 8.360 nan 0.000 0.452 43 L N 1.295 122.522 121.223 0.006 0.000 2.017 43 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 43 L C 2.236 179.079 176.870 -0.046 0.000 1.073 43 L CA 2.192 57.005 54.840 -0.045 0.000 0.745 43 L CB -0.696 41.307 42.059 -0.093 0.000 0.894 43 L HN 0.092 nan 8.230 nan 0.000 0.432 44 K N -0.357 120.031 120.400 -0.020 0.000 2.113 44 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 44 K C 1.826 178.423 176.600 -0.004 0.000 1.047 44 K CA 2.065 58.350 56.287 -0.003 0.000 0.928 44 K CB -0.169 32.360 32.500 0.048 0.000 0.716 44 K HN 0.552 nan 8.250 nan 0.000 0.446 45 E N -1.186 118.991 120.200 -0.039 0.000 2.427 45 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 45 E C 0.824 177.135 176.600 -0.482 0.000 1.028 45 E CA 0.717 57.001 56.400 -0.193 0.000 0.864 45 E CB 0.143 29.723 29.700 -0.199 0.000 0.813 45 E HN 0.513 nan 8.360 nan 0.000 0.514 46 H N -1.393 117.585 119.070 -0.154 0.000 2.986 46 H HA 0.095 4.651 4.556 -0.001 0.000 0.267 46 H C 1.331 176.549 175.328 -0.183 0.000 1.072 46 H CA -0.232 55.651 56.048 -0.275 0.000 1.202 46 H CB 0.525 29.848 29.762 -0.733 0.000 1.535 46 H HN -0.013 nan 8.280 nan 0.000 0.522 47 L N 0.958 122.133 121.223 -0.080 0.000 2.017 47 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 47 L C 2.262 179.150 176.870 0.029 0.000 1.073 47 L CA 1.807 56.574 54.840 -0.122 0.000 0.745 47 L CB -0.384 41.407 42.059 -0.446 0.000 0.894 47 L HN 0.159 nan 8.230 nan 0.000 0.432 48 Q N -0.193 119.700 119.800 0.155 0.000 2.061 48 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 48 Q C 1.987 178.097 176.000 0.183 0.000 0.984 48 Q CA 2.268 58.216 55.803 0.242 0.000 0.846 48 Q CB -0.508 28.363 28.738 0.220 0.000 0.902 48 Q HN 0.676 nan 8.270 nan 0.000 0.421 49 D N -1.005 119.488 120.400 0.155 0.000 2.123 49 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 49 D C 1.605 178.048 176.300 0.237 0.000 0.992 49 D CA 1.700 55.816 54.000 0.194 0.000 0.833 49 D CB -0.289 40.650 40.800 0.231 0.000 0.954 49 D HN 0.371 nan 8.370 nan 0.000 0.455 50 A N 0.174 123.146 122.820 0.253 0.000 1.972 50 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 50 A C 2.200 179.877 177.584 0.156 0.000 1.169 50 A CA 0.902 53.077 52.037 0.230 0.000 0.635 50 A CB -0.555 18.576 19.000 0.219 0.000 0.810 50 A HN 0.340 nan 8.150 nan 0.000 0.446 51 I N 0.241 120.928 120.570 0.194 0.000 2.315 51 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 51 I C 2.062 178.460 176.117 0.467 0.000 1.117 51 I CA 1.168 62.664 61.300 0.326 0.000 1.404 51 I CB -1.257 36.947 38.000 0.339 0.000 1.071 51 I HN 0.347 nan 8.210 nan 0.000 0.419 52 E N 1.197 121.581 120.200 0.306 0.000 2.274 52 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 52 E C 0.965 177.719 176.600 0.257 0.000 0.996 52 E CA 0.786 57.339 56.400 0.256 0.000 0.840 52 E CB -0.347 29.458 29.700 0.174 0.000 0.772 52 E HN 0.694 nan 8.360 nan 0.000 0.491 53 N N -1.422 117.428 118.700 0.250 0.000 2.241 53 N HA 0.137 4.876 4.740 -0.001 0.000 0.238 53 N C 0.713 176.339 175.510 0.194 0.000 1.244 53 N CA 0.329 53.499 53.050 0.202 0.000 0.880 53 N CB 0.537 39.099 38.487 0.126 0.000 1.179 53 N HN -0.004 nan 8.380 nan 0.000 0.513 54 G N 0.194 109.138 108.800 0.239 0.000 2.323 54 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.292 54 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.292 54 G C 0.595 175.432 174.900 -0.104 0.000 1.040 54 G CA -0.059 45.022 45.100 -0.032 0.000 0.942 54 G HN 0.897 nan 8.290 nan 0.000 0.506 55 C N -1.897 117.373 119.300 -0.051 0.000 4.456 55 C HA -0.205 4.254 4.460 -0.001 0.000 0.288 55 C C 2.452 177.403 174.990 -0.065 0.000 1.374 55 C CA 1.794 60.792 59.018 -0.033 0.000 1.956 55 C CB -1.880 25.829 27.740 -0.052 0.000 1.255 55 C HN 1.002 nan 8.230 nan 0.000 0.788 56 K N 0.510 120.880 120.400 -0.050 0.000 2.152 56 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 56 K C 1.633 178.134 176.600 -0.165 0.000 1.048 56 K CA 1.766 58.010 56.287 -0.072 0.000 0.933 56 K CB -0.047 32.437 32.500 -0.027 0.000 0.721 56 K HN 0.720 nan 8.250 nan 0.000 0.447 57 K N -0.318 119.884 120.400 -0.329 0.000 2.358 57 K HA 0.142 4.462 4.320 -0.001 0.000 0.197 57 K C -0.145 176.039 176.600 -0.693 0.000 1.025 57 K CA -0.412 55.526 56.287 -0.583 0.000 1.104 57 K CB 0.554 32.516 32.500 -0.897 0.000 0.855 57 K HN 0.065 nan 8.250 nan 0.000 0.531 58 C N 2.647 121.723 119.300 -0.374 0.000 2.605 58 C HA 0.137 4.597 4.460 -0.001 0.000 0.404 58 C C 1.386 176.333 174.990 -0.071 0.000 1.284 58 C CA -0.871 58.082 59.018 -0.109 0.000 2.199 58 C CB 0.259 28.010 27.740 0.020 0.000 2.647 58 C HN 0.486 nan 8.230 nan 0.000 0.604 59 T N -0.133 114.414 114.554 -0.011 0.000 2.766 59 T HA 0.142 4.492 4.350 -0.001 0.000 0.295 59 T C 0.907 175.604 174.700 -0.007 0.000 1.024 59 T CA -0.225 61.867 62.100 -0.013 0.000 1.018 59 T CB 0.628 69.498 68.868 0.003 0.000 1.002 59 T HN 0.752 nan 8.240 nan 0.000 0.532 60 E N 0.648 120.842 120.200 -0.010 0.000 2.077 60 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 60 E C 2.132 178.735 176.600 0.004 0.000 0.989 60 E CA 1.043 57.440 56.400 -0.006 0.000 0.800 60 E CB -0.117 29.579 29.700 -0.008 0.000 0.746 60 E HN 0.546 nan 8.360 nan 0.000 0.452 61 N N 0.902 119.605 118.700 0.005 0.000 2.166 61 N HA -0.168 4.572 4.740 -0.001 0.000 0.186 61 N C 1.763 177.280 175.510 0.012 0.000 1.019 61 N CA 1.069 54.123 53.050 0.007 0.000 0.856 61 N CB -0.140 38.349 38.487 0.005 0.000 0.993 61 N HN 0.278 nan 8.380 nan 0.000 0.426 62 Q N 0.710 120.522 119.800 0.019 0.000 2.119 62 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 62 Q C 1.788 177.804 176.000 0.027 0.000 0.972 62 Q CA 0.986 56.805 55.803 0.027 0.000 0.847 62 Q CB 0.018 28.794 28.738 0.063 0.000 0.903 62 Q HN 0.477 nan 8.270 nan 0.000 0.433 63 E N 0.782 120.998 120.200 0.027 0.000 2.051 63 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 63 E C 1.923 178.561 176.600 0.062 0.000 0.991 63 E CA 0.923 57.344 56.400 0.035 0.000 0.799 63 E CB -0.062 29.645 29.700 0.012 0.000 0.748 63 E HN 0.195 nan 8.360 nan 0.000 0.449 64 K N 0.487 120.917 120.400 0.049 0.000 2.057 64 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 64 K C 2.215 178.854 176.600 0.065 0.000 1.049 64 K CA 1.462 57.791 56.287 0.069 0.000 0.931 64 K CB -0.260 32.264 32.500 0.041 0.000 0.714 64 K HN 0.143 nan 8.250 nan 0.000 0.440 65 G N 0.249 109.062 108.800 0.021 0.000 2.408 65 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 65 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 65 G C 1.545 176.424 174.900 -0.035 0.000 1.150 65 G CA 0.840 45.928 45.100 -0.019 0.000 0.776 65 G HN 0.435 nan 8.290 nan 0.000 0.542 66 A N 0.054 122.869 122.820 -0.007 0.000 1.902 66 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 66 A C 2.234 179.798 177.584 -0.034 0.000 1.181 66 A CA 1.726 53.742 52.037 -0.035 0.000 0.623 66 A CB -0.696 18.301 19.000 -0.005 0.000 0.818 66 A HN 0.433 nan 8.150 nan 0.000 0.443 67 Y N 0.587 120.870 120.300 -0.027 0.000 2.242 67 Y HA -0.178 4.371 4.550 -0.000 0.000 0.291 67 Y C 2.454 178.331 175.900 -0.038 0.000 1.137 67 Y CA 2.056 60.160 58.100 0.005 0.000 1.181 67 Y CB -0.394 38.114 38.460 0.079 0.000 0.989 67 Y HN 0.331 nan 8.280 nan 0.000 0.527 68 R N 0.052 120.444 120.500 -0.181 0.000 2.083 68 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 68 R C 2.046 178.198 176.300 -0.248 0.000 1.137 68 R CA 2.199 58.160 56.100 -0.231 0.000 0.951 68 R CB -1.122 29.119 30.300 -0.098 0.000 0.851 68 R HN 0.275 nan 8.270 nan 0.000 0.434 69 V N 0.556 120.352 119.914 -0.197 0.000 2.307 69 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 69 V C 2.334 178.320 176.094 -0.180 0.000 1.045 69 V CA 2.040 64.246 62.300 -0.156 0.000 1.024 69 V CB -0.404 31.335 31.823 -0.140 0.000 0.651 69 V HN 0.323 nan 8.190 nan 0.000 0.449 70 I N -0.101 120.291 120.570 -0.297 0.000 2.226 70 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 70 I C 2.621 178.429 176.117 -0.515 0.000 1.100 70 I CA 1.880 62.931 61.300 -0.415 0.000 1.374 70 I CB -0.337 37.302 38.000 -0.602 0.000 1.057 70 I HN 0.416 nan 8.210 nan 0.000 0.413 71 E N 0.414 120.253 120.200 -0.601 0.000 2.077 71 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 71 E C 2.292 178.704 176.600 -0.313 0.000 0.989 71 E CA 1.261 57.346 56.400 -0.525 0.000 0.800 71 E CB -0.175 29.102 29.700 -0.704 0.000 0.746 71 E HN 0.538 nan 8.360 nan 0.000 0.452 72 H N 0.847 119.736 119.070 -0.300 0.000 2.319 72 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 72 H C 2.247 177.481 175.328 -0.156 0.000 1.092 72 H CA 1.667 57.602 56.048 -0.188 0.000 1.302 72 H CB -0.088 29.586 29.762 -0.147 0.000 1.373 72 H HN 0.215 nan 8.280 nan 0.000 0.497 73 L N 0.263 121.404 121.223 -0.138 0.000 2.017 73 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 73 L C 2.922 179.678 176.870 -0.189 0.000 1.073 73 L CA 1.013 55.793 54.840 -0.101 0.000 0.745 73 L CB -0.392 41.708 42.059 0.068 0.000 0.894 73 L HN 0.239 nan 8.230 nan 0.000 0.432 74 I N -0.188 120.142 120.570 -0.400 0.000 2.286 74 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 74 I C 2.505 178.472 176.117 -0.249 0.000 1.115 74 I CA 1.484 62.498 61.300 -0.476 0.000 1.392 74 I CB -0.221 37.357 38.000 -0.705 0.000 1.065 74 I HN 0.247 nan 8.210 nan 0.000 0.418 75 K N 0.209 120.458 120.400 -0.252 0.000 2.098 75 K HA 0.010 4.330 4.320 -0.001 0.000 0.203 75 K C 1.379 177.864 176.600 -0.191 0.000 1.051 75 K CA 0.971 57.144 56.287 -0.190 0.000 0.957 75 K CB 0.045 32.436 32.500 -0.182 0.000 0.738 75 K HN 0.311 nan 8.250 nan 0.000 0.447 76 N N 0.065 118.583 118.700 -0.302 0.000 2.227 76 N HA 0.013 4.753 4.740 -0.001 0.000 0.196 76 N C -0.322 175.076 175.510 -0.187 0.000 1.142 76 N CA 0.418 53.295 53.050 -0.288 0.000 0.887 76 N CB 1.127 39.312 38.487 -0.503 0.000 1.022 76 N HN 0.043 nan 8.380 nan 0.000 0.500 77 E N 0.853 120.968 120.200 -0.143 0.000 3.909 77 E HA 0.263 4.612 4.350 -0.001 0.000 0.236 77 E C 0.965 177.598 176.600 0.054 0.000 1.222 77 E CA -0.141 56.247 56.400 -0.021 0.000 1.205 77 E CB 0.426 30.140 29.700 0.023 0.000 1.249 77 E HN 0.169 nan 8.360 nan 0.000 0.411 78 I N 0.251 120.853 120.570 0.052 0.000 2.194 78 I HA -0.345 3.824 4.170 -0.001 0.000 0.246 78 I C 1.755 177.965 176.117 0.156 0.000 1.093 78 I CA 1.436 62.813 61.300 0.128 0.000 1.355 78 I CB 0.055 38.107 38.000 0.088 0.000 1.046 78 I HN 0.137 nan 8.210 nan 0.000 0.413 79 E N 0.976 121.232 120.200 0.093 0.000 2.110 79 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 79 E C 2.145 178.792 176.600 0.077 0.000 0.988 79 E CA 1.211 57.653 56.400 0.071 0.000 0.804 79 E CB -0.240 29.488 29.700 0.046 0.000 0.745 79 E HN 0.486 nan 8.360 nan 0.000 0.458 80 I N 0.106 120.736 120.570 0.100 0.000 2.202 80 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 80 I C 2.326 178.533 176.117 0.150 0.000 1.091 80 I CA 0.992 62.357 61.300 0.107 0.000 1.368 80 I CB -0.375 37.692 38.000 0.111 0.000 1.058 80 I HN 0.350 nan 8.210 nan 0.000 0.410 81 W N 2.749 124.053 121.300 0.007 0.000 2.318 81 W HA -0.270 4.390 4.660 0.000 0.000 0.313 81 W C 2.534 179.071 176.519 0.029 0.000 1.221 81 W CA 1.482 58.831 57.345 0.007 0.000 1.266 81 W CB -0.274 29.183 29.460 -0.005 0.000 1.150 81 W HN 0.074 nan 8.180 nan 0.000 0.496 82 R N 0.393 120.835 120.500 -0.097 0.000 2.081 82 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 82 R C 2.313 178.491 176.300 -0.202 0.000 1.131 82 R CA 2.180 58.136 56.100 -0.240 0.000 0.960 82 R CB -0.667 29.599 30.300 -0.055 0.000 0.856 82 R HN 0.480 nan 8.270 nan 0.000 0.436 83 E N 0.803 120.947 120.200 -0.093 0.000 2.152 83 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 83 E C 1.941 178.505 176.600 -0.060 0.000 0.983 83 E CA 0.846 57.210 56.400 -0.060 0.000 0.818 83 E CB -0.279 29.415 29.700 -0.011 0.000 0.758 83 E HN 0.289 nan 8.360 nan 0.000 0.467 84 L N 0.945 122.129 121.223 -0.064 0.000 2.044 84 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 84 L C 2.911 179.737 176.870 -0.074 0.000 1.075 84 L CA 1.671 56.514 54.840 0.006 0.000 0.747 84 L CB -0.531 41.543 42.059 0.024 0.000 0.903 84 L HN 0.268 nan 8.230 nan 0.000 0.435 85 T N -0.670 113.647 114.554 -0.395 0.000 2.821 85 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 85 T C 1.830 176.413 174.700 -0.195 0.000 1.046 85 T CA 1.280 63.124 62.100 -0.427 0.000 1.139 85 T CB 0.011 68.292 68.868 -0.979 0.000 0.871 85 T HN 0.405 nan 8.240 nan 0.000 0.454 86 A N 1.022 123.729 122.820 -0.189 0.000 1.933 86 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 86 A C 2.263 179.797 177.584 -0.083 0.000 1.175 86 A CA 2.026 53.996 52.037 -0.112 0.000 0.628 86 A CB -0.542 18.397 19.000 -0.101 0.000 0.814 86 A HN 0.606 nan 8.150 nan 0.000 0.444 87 K N -1.972 118.379 120.400 -0.082 0.000 2.044 87 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 87 K C 1.628 178.093 176.600 -0.225 0.000 1.049 87 K CA 1.447 57.636 56.287 -0.164 0.000 0.945 87 K CB -0.267 32.112 32.500 -0.201 0.000 0.724 87 K HN 0.482 nan 8.250 nan 0.000 0.440 88 Y N -0.317 119.963 120.300 -0.033 0.000 2.510 88 Y HA 0.070 4.620 4.550 -0.001 0.000 0.273 88 Y C 0.430 176.352 175.900 0.037 0.000 1.119 88 Y CA 0.375 58.478 58.100 0.005 0.000 1.286 88 Y CB 0.648 39.115 38.460 0.011 0.000 1.061 88 Y HN 0.082 nan 8.280 nan 0.000 0.542 89 D N -0.414 120.068 120.400 0.136 0.000 2.861 89 D HA 0.170 4.809 4.640 -0.001 0.000 0.357 89 D C -2.097 174.227 176.300 0.040 0.000 1.250 89 D CA -2.073 52.004 54.000 0.127 0.000 0.802 89 D CB 0.551 41.469 40.800 0.196 0.000 1.141 89 D HN 0.004 nan 8.370 nan 0.000 0.489 90 P HA -0.108 nan 4.420 nan 0.000 0.222 90 P C 1.096 178.388 177.300 -0.013 0.000 1.147 90 P CA 1.048 64.137 63.100 -0.017 0.000 0.790 90 P CB -0.006 31.677 31.700 -0.028 0.000 0.780 91 T N -5.243 109.307 114.554 -0.006 0.000 3.107 91 T HA 0.343 4.692 4.350 -0.001 0.000 0.249 91 T C 1.328 176.013 174.700 -0.025 0.000 1.096 91 T CA 0.383 62.471 62.100 -0.019 0.000 1.012 91 T CB -1.040 67.812 68.868 -0.026 0.000 0.977 91 T HN 0.221 nan 8.240 nan 0.000 0.527 92 G N 2.253 111.049 108.800 -0.007 0.000 2.272 92 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.280 92 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.280 92 G C 0.750 175.620 174.900 -0.050 0.000 1.067 92 G CA 0.217 45.320 45.100 0.005 0.000 0.902 92 G HN 0.485 nan 8.290 nan 0.000 0.500 93 N N -0.711 117.902 118.700 -0.145 0.000 2.104 93 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 93 N C 1.549 176.740 175.510 -0.533 0.000 1.024 93 N CA 2.032 54.795 53.050 -0.478 0.000 0.853 93 N CB -0.159 37.848 38.487 -0.801 0.000 1.008 93 N HN 0.820 nan 8.380 nan 0.000 0.424 94 W N 0.284 121.678 121.300 0.157 0.000 2.871 94 W HA 0.372 5.030 4.660 -0.002 0.000 0.340 94 W C 2.181 178.905 176.519 0.342 0.000 1.058 94 W CA -0.830 56.648 57.345 0.222 0.000 1.633 94 W CB 0.099 29.775 29.460 0.360 0.000 1.067 94 W HN -0.079 nan 8.180 nan 0.000 0.554 95 R N 1.988 122.764 120.500 0.460 0.000 2.080 95 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 95 R C 2.095 178.671 176.300 0.460 0.000 1.137 95 R CA 2.077 58.489 56.100 0.521 0.000 0.943 95 R CB -0.225 30.248 30.300 0.288 0.000 0.846 95 R HN 0.079 nan 8.270 nan 0.000 0.431 96 K N 0.409 120.973 120.400 0.273 0.000 2.097 96 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 96 K C 1.929 178.639 176.600 0.183 0.000 1.050 96 K CA 1.519 57.926 56.287 0.200 0.000 0.938 96 K CB 0.105 32.675 32.500 0.117 0.000 0.718 96 K HN 0.126 nan 8.250 nan 0.000 0.442 97 K N -0.554 119.953 120.400 0.179 0.000 2.026 97 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 97 K C 2.067 178.723 176.600 0.094 0.000 1.048 97 K CA 1.724 58.072 56.287 0.101 0.000 0.929 97 K CB -0.210 32.342 32.500 0.085 0.000 0.713 97 K HN 0.169 nan 8.250 nan 0.000 0.439 98 Y N 1.489 121.932 120.300 0.238 0.000 2.263 98 Y HA -0.115 4.435 4.550 -0.001 0.000 0.292 98 Y C 2.066 178.005 175.900 0.065 0.000 1.130 98 Y CA 1.126 59.327 58.100 0.169 0.000 1.179 98 Y CB -0.045 38.518 38.460 0.171 0.000 0.998 98 Y HN 0.134 nan 8.280 nan 0.000 0.532 99 E N -0.187 120.152 120.200 0.232 0.000 2.110 99 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 99 E C 1.483 178.136 176.600 0.088 0.000 0.988 99 E CA 1.308 57.768 56.400 0.100 0.000 0.804 99 E CB -0.093 29.705 29.700 0.163 0.000 0.745 99 E HN 0.445 nan 8.360 nan 0.000 0.458 100 D N 0.243 120.704 120.400 0.102 0.000 2.144 100 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 100 D C 1.954 178.290 176.300 0.060 0.000 0.978 100 D CA 0.800 54.840 54.000 0.066 0.000 0.833 100 D CB -0.008 40.824 40.800 0.052 0.000 0.961 100 D HN -0.050 nan 8.370 nan 0.000 0.470 101 R N 0.990 121.538 120.500 0.080 0.000 2.081 101 R HA 0.073 4.412 4.340 -0.001 0.000 0.235 101 R C 2.175 178.571 176.300 0.160 0.000 1.131 101 R CA 1.143 57.292 56.100 0.083 0.000 0.960 101 R CB -1.214 29.113 30.300 0.045 0.000 0.856 101 R HN 0.145 nan 8.270 nan 0.000 0.436 102 A N 1.000 123.925 122.820 0.174 0.000 1.902 102 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 102 A C 1.658 179.267 177.584 0.041 0.000 1.181 102 A CA 1.929 54.022 52.037 0.093 0.000 0.623 102 A CB -0.795 18.179 19.000 -0.044 0.000 0.818 102 A HN 0.366 nan 8.150 nan 0.000 0.443 103 K N 0.000 120.420 120.400 0.033 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.299 56.287 0.020 0.000 0.838 103 K CB 0.000 32.513 32.500 0.022 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543