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 2wc8_1_C DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LXANQDEQVD FQEFISLVAI ALKAAHYHTH KE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.591 174.600 -0.016 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1 T N 0.817 115.363 114.554 -0.012 0.000 2.847 1 T HA 0.504 5.289 4.350 0.726 0.000 0.279 1 T C 0.871 175.549 174.700 -0.036 0.000 0.984 1 T CA -0.285 61.807 62.100 -0.013 0.000 0.988 1 T CB 1.023 69.892 68.868 0.003 0.000 1.040 1 T HN 0.293 nan 8.240 nan 0.000 0.528 2 K N -0.337 120.041 120.400 -0.036 0.000 2.057 2 K HA -0.050 4.706 4.320 0.726 0.000 0.207 2 K C 2.025 178.576 176.600 -0.081 0.000 1.049 2 K CA 0.968 57.199 56.287 -0.093 0.000 0.931 2 K CB -0.438 32.048 32.500 -0.022 0.000 0.714 2 K HN 0.438 nan 8.250 nan 0.000 0.440 3 L N 2.126 123.376 121.223 0.046 0.000 2.012 3 L HA -0.208 4.567 4.340 0.726 0.000 0.210 3 L C 1.756 178.666 176.870 0.066 0.000 1.073 3 L CA 1.863 56.768 54.840 0.109 0.000 0.748 3 L CB -0.372 41.736 42.059 0.081 0.000 0.891 3 L HN 0.147 nan 8.230 nan 0.000 0.431 4 E N -0.644 119.569 120.200 0.022 0.000 2.110 4 E HA -0.247 4.539 4.350 0.726 0.000 0.193 4 E C 2.032 178.632 176.600 0.000 0.000 0.988 4 E CA 1.499 57.910 56.400 0.018 0.000 0.804 4 E CB -0.112 29.593 29.700 0.008 0.000 0.745 4 E HN 0.629 nan 8.360 nan 0.000 0.458 5 E N -0.209 119.951 120.200 -0.066 0.000 2.106 5 E HA -0.165 4.620 4.350 0.726 0.000 0.192 5 E C 2.012 178.564 176.600 -0.080 0.000 0.984 5 E CA 0.783 57.119 56.400 -0.107 0.000 0.806 5 E CB -0.001 29.581 29.700 -0.196 0.000 0.750 5 E HN 0.359 nan 8.360 nan 0.000 0.458 6 H N 0.419 119.515 119.070 0.044 0.000 2.389 6 H HA -0.048 4.943 4.556 0.725 0.000 0.299 6 H C 2.288 177.654 175.328 0.064 0.000 1.081 6 H CA 0.900 56.980 56.048 0.052 0.000 1.345 6 H CB -0.166 29.622 29.762 0.044 0.000 1.393 6 H HN 0.164 nan 8.280 nan 0.000 0.520 7 L N 0.377 121.701 121.223 0.167 0.000 2.046 7 L HA -0.162 4.614 4.340 0.726 0.000 0.208 7 L C 2.605 179.547 176.870 0.120 0.000 1.077 7 L CA 1.457 56.376 54.840 0.131 0.000 0.747 7 L CB -0.393 41.724 42.059 0.096 0.000 0.896 7 L HN 0.263 nan 8.230 nan 0.000 0.432 8 E N 0.376 120.627 120.200 0.085 0.000 2.106 8 E HA -0.170 4.615 4.350 0.726 0.000 0.192 8 E C 2.201 178.859 176.600 0.098 0.000 0.984 8 E CA 1.070 57.512 56.400 0.070 0.000 0.806 8 E CB -0.147 29.580 29.700 0.045 0.000 0.750 8 E HN 0.429 nan 8.360 nan 0.000 0.458 9 G N 1.223 110.091 108.800 0.114 0.000 2.442 9 G HA2 -0.260 4.136 3.960 0.726 0.000 0.219 9 G HA3 -0.260 4.136 3.960 0.726 0.000 0.219 9 G C 1.564 176.573 174.900 0.183 0.000 1.141 9 G CA 0.983 46.168 45.100 0.142 0.000 0.763 9 G HN 0.267 nan 8.290 nan 0.000 0.554 10 I N 0.227 120.922 120.570 0.209 0.000 2.252 10 I HA -0.139 4.467 4.170 0.726 0.000 0.245 10 I C 2.780 179.115 176.117 0.364 0.000 1.102 10 I CA 0.405 61.878 61.300 0.289 0.000 1.385 10 I CB -0.248 37.906 38.000 0.257 0.000 1.064 10 I HN 0.028 nan 8.210 nan 0.000 0.414 11 V N 1.301 121.358 119.914 0.239 0.000 2.287 11 V HA -0.312 4.244 4.120 0.726 0.000 0.248 11 V C 2.177 178.257 176.094 -0.023 0.000 1.053 11 V CA 2.070 64.370 62.300 -0.000 0.000 1.027 11 V CB -0.919 30.788 31.823 -0.193 0.000 0.646 11 V HN 0.456 nan 8.190 nan 0.000 0.447 12 N N 0.065 118.825 118.700 0.101 0.000 2.104 12 N HA -0.104 5.072 4.740 0.726 0.000 0.190 12 N C 1.724 177.351 175.510 0.195 0.000 1.024 12 N CA 1.588 54.736 53.050 0.164 0.000 0.853 12 N CB -0.368 38.205 38.487 0.142 0.000 1.008 12 N HN 0.462 nan 8.380 nan 0.000 0.424 13 I N -0.251 120.451 120.570 0.220 0.000 2.252 13 I HA -0.235 4.370 4.170 0.726 0.000 0.245 13 I C 2.040 178.315 176.117 0.263 0.000 1.102 13 I CA 0.676 62.131 61.300 0.257 0.000 1.385 13 I CB -0.243 37.926 38.000 0.282 0.000 1.064 13 I HN -0.001 nan 8.210 nan 0.000 0.414 14 F N 1.561 121.515 119.950 0.008 0.000 2.095 14 F HA -0.306 4.628 4.527 0.679 0.000 0.298 14 F C 2.530 178.334 175.800 0.006 0.000 1.104 14 F CA 2.046 59.912 58.000 -0.224 0.000 1.232 14 F CB -0.563 38.256 39.000 -0.300 0.000 0.987 14 F HN 0.087 nan 8.300 nan 0.000 0.475 15 H N -0.458 118.738 119.070 0.210 0.000 2.387 15 H HA -0.201 4.828 4.556 0.788 0.000 0.299 15 H C 2.372 177.699 175.328 -0.001 0.000 1.090 15 H CA 1.190 57.287 56.048 0.083 0.000 1.332 15 H CB -0.264 29.583 29.762 0.142 0.000 1.386 15 H HN 0.501 nan 8.280 nan 0.000 0.516 16 Q N 0.452 120.350 119.800 0.164 0.000 2.181 16 Q HA -0.228 4.548 4.340 0.726 0.000 0.205 16 Q C 1.119 177.048 176.000 -0.118 0.000 0.980 16 Q CA 1.746 57.566 55.803 0.029 0.000 0.862 16 Q CB -0.321 28.420 28.738 0.006 0.000 0.905 16 Q HN 0.603 nan 8.270 nan 0.000 0.429 17 Y N 1.538 121.768 120.300 -0.118 0.000 2.301 17 Y HA -0.053 4.928 4.550 0.718 0.000 0.295 17 Y C 3.095 178.859 175.900 -0.226 0.000 1.119 17 Y CA 1.217 59.213 58.100 -0.172 0.000 1.162 17 Y CB 0.050 38.374 38.460 -0.226 0.000 1.046 17 Y HN 0.363 nan 8.280 nan 0.000 0.538 18 S N -0.738 114.835 115.700 -0.212 0.000 2.399 18 S HA -0.170 4.735 4.470 0.726 0.000 0.231 18 S C 2.028 176.595 174.600 -0.055 0.000 1.022 18 S CA 1.193 59.237 58.200 -0.260 0.000 0.983 18 S CB -1.025 61.877 63.200 -0.496 0.000 0.803 18 S HN 0.246 nan 8.310 nan 0.000 0.480 19 V N 1.798 121.709 119.914 -0.004 0.000 2.913 19 V HA -0.011 4.545 4.120 0.726 0.000 0.260 19 V C 2.575 178.669 176.094 0.000 0.000 1.098 19 V CA 1.392 63.709 62.300 0.028 0.000 1.121 19 V CB -0.673 31.151 31.823 0.003 0.000 0.714 19 V HN 0.492 nan 8.190 nan 0.000 0.487 20 R N 0.708 121.194 120.500 -0.023 0.000 2.062 20 R HA 0.022 4.797 4.340 0.726 0.000 0.229 20 R C 0.832 177.125 176.300 -0.010 0.000 1.128 20 R CA 1.299 57.381 56.100 -0.030 0.000 0.960 20 R CB -0.018 30.251 30.300 -0.051 0.000 0.855 20 R HN 0.601 nan 8.270 nan 0.000 0.432 21 K N -1.510 118.892 120.400 0.003 0.000 2.439 21 K HA 0.534 5.290 4.320 0.726 0.000 0.260 21 K C 0.343 176.961 176.600 0.031 0.000 1.032 21 K CA -0.494 55.802 56.287 0.015 0.000 0.882 21 K CB 1.561 34.069 32.500 0.015 0.000 1.420 21 K HN 0.051 nan 8.250 nan 0.000 0.455 22 G N 0.773 109.597 108.800 0.041 0.000 2.672 22 G HA2 -0.387 4.009 3.960 0.726 0.000 0.324 22 G HA3 -0.387 4.009 3.960 0.726 0.000 0.324 22 G C -0.414 174.543 174.900 0.094 0.000 1.286 22 G CA 0.952 46.091 45.100 0.065 0.000 1.004 22 G HN 1.105 nan 8.290 nan 0.000 0.548 23 H N 1.083 120.158 119.070 0.007 0.000 2.582 23 H HA 0.472 5.458 4.556 0.717 0.000 0.345 23 H C 1.572 176.872 175.328 -0.045 0.000 1.104 23 H CA 0.415 56.450 56.048 -0.021 0.000 1.390 23 H CB 0.353 30.058 29.762 -0.095 0.000 1.461 23 H HN 0.575 nan 8.280 nan 0.000 0.551 24 F N 1.400 121.034 119.950 -0.527 0.000 2.407 24 F HA 0.069 4.567 4.527 -0.048 0.000 0.299 24 F C 0.969 176.705 175.800 -0.106 0.000 1.097 24 F CA 0.422 58.255 58.000 -0.279 0.000 1.422 24 F CB 0.087 38.907 39.000 -0.299 0.000 1.067 24 F HN 0.443 nan 8.300 nan 0.000 0.539 25 D N 0.462 120.450 120.400 -0.688 0.000 2.402 25 D HA 0.148 5.224 4.640 0.726 0.000 0.216 25 D C 0.115 176.571 176.300 0.260 0.000 1.128 25 D CA 0.399 54.345 54.000 -0.089 0.000 0.833 25 D CB 0.300 40.937 40.800 -0.272 0.000 0.971 25 D HN 0.420 nan 8.370 nan 0.000 0.503 26 T N -2.062 112.597 114.554 0.175 0.000 2.865 26 T HA 0.682 5.468 4.350 0.726 0.000 0.294 26 T C -0.389 174.308 174.700 -0.005 0.000 1.119 26 T CA -1.024 61.175 62.100 0.165 0.000 1.007 26 T CB 1.662 70.606 68.868 0.126 0.000 1.225 26 T HN 0.044 nan 8.240 nan 0.000 0.515 27 L N -0.841 120.368 121.223 -0.023 0.000 2.350 27 L HA 0.881 5.657 4.340 0.726 0.000 0.260 27 L C 0.029 176.901 176.870 0.004 0.000 1.015 27 L CA -1.192 53.617 54.840 -0.051 0.000 0.821 27 L CB 2.087 44.060 42.059 -0.143 0.000 1.370 27 L HN 0.942 nan 8.230 nan 0.000 0.416 28 S N 0.343 116.049 115.700 0.010 0.000 2.584 28 S HA 0.221 5.127 4.470 0.726 0.000 0.270 28 S C 0.734 175.347 174.600 0.022 0.000 1.346 28 S CA -0.352 57.861 58.200 0.021 0.000 1.018 28 S CB 1.178 64.393 63.200 0.025 0.000 0.899 28 S HN 0.848 nan 8.310 nan 0.000 0.542 29 K N 1.687 122.104 120.400 0.029 0.000 2.063 29 K HA -0.078 4.677 4.320 0.726 0.000 0.208 29 K C 2.356 178.981 176.600 0.042 0.000 1.048 29 K CA 1.364 57.671 56.287 0.034 0.000 0.928 29 K CB -1.054 31.467 32.500 0.036 0.000 0.713 29 K HN 0.838 nan 8.250 nan 0.000 0.442 30 G N 1.694 110.519 108.800 0.042 0.000 2.491 30 G HA2 -0.310 4.086 3.960 0.726 0.000 0.218 30 G HA3 -0.310 4.086 3.960 0.726 0.000 0.218 30 G C 1.229 176.161 174.900 0.052 0.000 1.180 30 G CA 1.111 46.240 45.100 0.049 0.000 0.774 30 G HN 0.364 nan 8.290 nan 0.000 0.562 31 E N -0.372 119.854 120.200 0.043 0.000 2.072 31 E HA -0.073 4.713 4.350 0.726 0.000 0.191 31 E C 2.395 178.986 176.600 -0.016 0.000 0.985 31 E CA 0.659 57.090 56.400 0.051 0.000 0.801 31 E CB -0.193 29.542 29.700 0.058 0.000 0.750 31 E HN 0.315 nan 8.360 nan 0.000 0.452 32 L N 1.865 123.067 121.223 -0.035 0.000 2.046 32 L HA -0.199 4.577 4.340 0.726 0.000 0.208 32 L C 2.171 179.024 176.870 -0.029 0.000 1.077 32 L CA 1.866 56.666 54.840 -0.066 0.000 0.747 32 L CB -0.355 41.699 42.059 -0.009 0.000 0.896 32 L HN -0.071 nan 8.230 nan 0.000 0.432 33 K N -0.921 119.510 120.400 0.052 0.000 2.057 33 K HA -0.270 4.485 4.320 0.726 0.000 0.207 33 K C 2.205 178.904 176.600 0.165 0.000 1.049 33 K CA 1.870 58.261 56.287 0.173 0.000 0.931 33 K CB -0.241 32.377 32.500 0.198 0.000 0.714 33 K HN 0.592 nan 8.250 nan 0.000 0.440 34 Q N 0.879 120.734 119.800 0.092 0.000 2.084 34 Q HA -0.185 4.590 4.340 0.726 0.000 0.202 34 Q C 2.245 178.278 176.000 0.056 0.000 0.978 34 Q CA 1.397 57.261 55.803 0.101 0.000 0.844 34 Q CB -0.151 28.665 28.738 0.130 0.000 0.898 34 Q HN 0.491 nan 8.270 nan 0.000 0.426 35 L N 0.410 121.546 121.223 -0.144 0.000 1.989 35 L HA -0.223 4.553 4.340 0.726 0.000 0.211 35 L C 2.316 179.120 176.870 -0.110 0.000 1.071 35 L CA 1.314 55.901 54.840 -0.422 0.000 0.749 35 L CB -0.225 41.327 42.059 -0.845 0.000 0.890 35 L HN 0.330 nan 8.230 nan 0.000 0.431 36 L N -0.558 120.639 121.223 -0.043 0.000 2.056 36 L HA -0.195 4.581 4.340 0.726 0.000 0.207 36 L C 2.725 179.694 176.870 0.165 0.000 1.078 36 L CA 1.781 56.620 54.840 -0.002 0.000 0.749 36 L CB -1.110 40.810 42.059 -0.232 0.000 0.901 36 L HN 0.482 nan 8.230 nan 0.000 0.433 37 T N -2.475 112.236 114.554 0.261 0.000 2.788 37 T HA -0.248 4.537 4.350 0.726 0.000 0.268 37 T C 1.851 176.634 174.700 0.138 0.000 1.044 37 T CA 1.394 63.639 62.100 0.241 0.000 1.139 37 T CB -0.123 68.849 68.868 0.173 0.000 0.867 37 T HN 0.257 nan 8.240 nan 0.000 0.454 38 K N 0.458 120.931 120.400 0.122 0.000 2.078 38 K HA 0.010 4.766 4.320 0.726 0.000 0.203 38 K C 2.283 178.947 176.600 0.107 0.000 1.043 38 K CA 0.711 57.066 56.287 0.114 0.000 0.960 38 K CB 0.177 32.766 32.500 0.149 0.000 0.761 38 K HN 0.141 nan 8.250 nan 0.000 0.448 39 E N 0.585 120.849 120.200 0.107 0.000 2.358 39 E HA -0.051 4.735 4.350 0.726 0.000 0.195 39 E C 1.126 177.772 176.600 0.078 0.000 1.010 39 E CA 0.661 57.123 56.400 0.104 0.000 0.856 39 E CB 0.328 30.099 29.700 0.118 0.000 0.795 39 E HN 0.353 nan 8.360 nan 0.000 0.504 40 L N 0.005 121.270 121.223 0.071 0.000 3.066 40 L HA 0.353 5.129 4.340 0.726 0.000 0.265 40 L C 1.722 178.630 176.870 0.064 0.000 1.232 40 L CA -0.179 54.694 54.840 0.055 0.000 1.031 40 L CB 0.245 42.325 42.059 0.037 0.000 1.379 40 L HN -0.074 nan 8.230 nan 0.000 0.563 41 A N 0.854 123.713 122.820 0.065 0.000 1.927 41 A HA -0.239 4.517 4.320 0.726 0.000 0.220 41 A C 2.023 179.623 177.584 0.027 0.000 1.185 41 A CA 2.065 54.134 52.037 0.053 0.000 0.639 41 A CB -0.302 18.727 19.000 0.048 0.000 0.820 41 A HN 0.526 nan 8.150 nan 0.000 0.451 42 N N -0.952 117.757 118.700 0.015 0.000 2.251 42 N HA -0.076 5.099 4.740 0.726 0.000 0.181 42 N C 1.770 177.251 175.510 -0.047 0.000 1.019 42 N CA 1.690 54.731 53.050 -0.014 0.000 0.862 42 N CB -0.751 37.731 38.487 -0.008 0.000 0.992 42 N HN 0.461 nan 8.380 nan 0.000 0.429 43 T N 2.512 117.048 114.554 -0.030 0.000 2.665 43 T HA -0.093 4.692 4.350 0.726 0.000 0.268 43 T C 2.158 176.837 174.700 -0.035 0.000 1.035 43 T CA 0.990 63.063 62.100 -0.045 0.000 1.151 43 T CB -0.273 68.590 68.868 -0.009 0.000 0.862 43 T HN 0.160 nan 8.240 nan 0.000 0.438 44 I N 0.768 121.346 120.570 0.012 0.000 2.179 44 I HA -0.175 4.431 4.170 0.726 0.000 0.242 44 I C 2.705 178.822 176.117 -0.000 0.000 1.088 44 I CA 1.277 62.600 61.300 0.038 0.000 1.357 44 I CB -0.344 37.706 38.000 0.084 0.000 1.051 44 I HN 0.152 nan 8.210 nan 0.000 0.409 45 K N 0.986 121.375 120.400 -0.018 0.000 2.074 45 K HA -0.231 4.525 4.320 0.726 0.000 0.209 45 K C 1.685 178.253 176.600 -0.053 0.000 1.048 45 K CA 1.788 58.057 56.287 -0.030 0.000 0.926 45 K CB -0.148 32.334 32.500 -0.029 0.000 0.713 45 K HN 0.317 nan 8.250 nan 0.000 0.444 46 N N 0.745 119.372 118.700 -0.122 0.000 2.409 46 N HA -0.001 5.175 4.740 0.726 0.000 0.179 46 N C 0.413 175.867 175.510 -0.093 0.000 1.032 46 N CA 0.421 53.335 53.050 -0.227 0.000 0.898 46 N CB -0.005 38.073 38.487 -0.683 0.000 0.971 46 N HN 0.213 nan 8.380 nan 0.000 0.441 47 I N 1.446 121.997 120.570 -0.032 0.000 2.587 47 I HA -0.060 4.545 4.170 0.726 0.000 0.284 47 I C 0.934 177.077 176.117 0.044 0.000 1.134 47 I CA 0.017 61.339 61.300 0.037 0.000 1.410 47 I CB 0.663 38.683 38.000 0.033 0.000 1.392 47 I HN -0.159 nan 8.210 nan 0.000 0.545 48 K N 2.719 123.165 120.400 0.077 0.000 2.358 48 K HA 0.151 4.906 4.320 0.726 0.000 0.197 48 K C -0.087 176.538 176.600 0.042 0.000 1.025 48 K CA 0.016 56.340 56.287 0.062 0.000 1.104 48 K CB -0.196 32.356 32.500 0.087 0.000 0.855 48 K HN 0.576 nan 8.250 nan 0.000 0.531 49 D N 1.215 121.632 120.400 0.028 0.000 2.392 49 D HA 0.197 5.273 4.640 0.726 0.000 0.228 49 D C 0.595 176.895 176.300 0.001 0.000 1.074 49 D CA -0.206 53.795 54.000 0.002 0.000 0.838 49 D CB 1.602 42.381 40.800 -0.036 0.000 1.067 49 D HN -0.060 nan 8.370 nan 0.000 0.511 50 K N 2.072 122.474 120.400 0.003 0.000 2.089 50 K HA -0.241 4.514 4.320 0.726 0.000 0.210 50 K C 1.694 178.298 176.600 0.007 0.000 1.048 50 K CA 1.196 57.485 56.287 0.004 0.000 0.926 50 K CB 0.082 32.582 32.500 -0.000 0.000 0.714 50 K HN 0.444 nan 8.250 nan 0.000 0.448 51 A N 0.502 123.320 122.820 -0.004 0.000 1.978 51 A HA -0.131 4.625 4.320 0.726 0.000 0.220 51 A C 2.246 179.827 177.584 -0.005 0.000 1.170 51 A CA 1.660 53.692 52.037 -0.007 0.000 0.636 51 A CB -0.434 18.554 19.000 -0.021 0.000 0.810 51 A HN 0.164 nan 8.150 nan 0.000 0.448 52 V N -0.151 119.757 119.914 -0.011 0.000 2.323 52 V HA -0.225 4.330 4.120 0.726 0.000 0.244 52 V C 2.387 178.500 176.094 0.033 0.000 1.041 52 V CA 1.888 64.182 62.300 -0.010 0.000 1.025 52 V CB -0.670 31.136 31.823 -0.029 0.000 0.656 52 V HN 0.565 nan 8.190 nan 0.000 0.451 53 I N 0.373 120.983 120.570 0.065 0.000 2.163 53 I HA -0.256 4.350 4.170 0.726 0.000 0.243 53 I C 2.305 178.542 176.117 0.199 0.000 1.085 53 I CA 1.675 63.069 61.300 0.156 0.000 1.347 53 I CB -0.498 37.567 38.000 0.109 0.000 1.044 53 I HN 0.315 nan 8.210 nan 0.000 0.408 54 D N 0.424 120.886 120.400 0.103 0.000 2.123 54 D HA -0.246 4.830 4.640 0.726 0.000 0.196 54 D C 2.020 178.372 176.300 0.085 0.000 0.992 54 D CA 1.261 55.317 54.000 0.093 0.000 0.833 54 D CB -0.260 40.565 40.800 0.042 0.000 0.954 54 D HN 0.427 nan 8.370 nan 0.000 0.455 55 E N 0.116 120.342 120.200 0.042 0.000 2.077 55 E HA -0.125 4.660 4.350 0.726 0.000 0.193 55 E C 2.251 178.836 176.600 -0.026 0.000 0.989 55 E CA 0.524 56.926 56.400 0.002 0.000 0.800 55 E CB -0.040 29.646 29.700 -0.022 0.000 0.746 55 E HN 0.247 nan 8.360 nan 0.000 0.452 56 I N -0.268 120.282 120.570 -0.033 0.000 2.286 56 I HA -0.226 4.380 4.170 0.726 0.000 0.248 56 I C 1.357 177.295 176.117 -0.298 0.000 1.115 56 I CA 1.018 62.200 61.300 -0.197 0.000 1.392 56 I CB -0.049 37.791 38.000 -0.266 0.000 1.065 56 I HN 0.118 nan 8.210 nan 0.000 0.418 57 F N 0.154 120.091 119.950 -0.022 0.000 2.695 57 F HA 0.168 5.132 4.527 0.729 0.000 0.303 57 F C 1.337 177.131 175.800 -0.010 0.000 1.091 57 F CA -0.312 57.681 58.000 -0.013 0.000 1.300 57 F CB -0.105 38.888 39.000 -0.011 0.000 1.071 57 F HN 0.001 nan 8.300 nan 0.000 0.578 58 Q N 1.285 121.150 119.800 0.109 0.000 2.269 58 Q HA 0.339 5.115 4.340 0.726 0.000 0.300 58 Q C 0.851 176.883 176.000 0.052 0.000 1.070 58 Q CA 0.824 56.668 55.803 0.068 0.000 0.957 58 Q CB 0.282 29.038 28.738 0.030 0.000 1.131 58 Q HN 0.478 nan 8.270 nan 0.000 0.377 59 G N 2.252 111.083 108.800 0.052 0.000 2.894 59 G HA2 -0.200 4.196 3.960 0.726 0.000 0.247 59 G HA3 -0.200 4.196 3.960 0.726 0.000 0.247 59 G C -0.721 174.218 174.900 0.065 0.000 1.442 59 G CA -0.355 44.772 45.100 0.045 0.000 0.897 59 G HN 1.126 nan 8.290 nan 0.000 0.550 63 N N 1.178 119.888 118.700 0.017 0.000 2.429 63 N HA 0.054 5.229 4.740 0.726 0.000 0.271 63 N C 0.644 176.167 175.510 0.022 0.000 1.272 63 N CA 0.559 53.619 53.050 0.017 0.000 0.921 63 N CB 0.597 39.093 38.487 0.015 0.000 1.128 63 N HN 0.518 nan 8.380 nan 0.000 0.481 64 Q N 1.638 121.452 119.800 0.024 0.000 2.488 64 Q HA -0.076 4.700 4.340 0.726 0.000 0.211 64 Q C -0.118 175.898 176.000 0.027 0.000 0.967 64 Q CA 0.762 56.582 55.803 0.029 0.000 0.926 64 Q CB 0.362 29.118 28.738 0.031 0.000 0.992 64 Q HN 0.617 nan 8.270 nan 0.000 0.506 65 D N 0.181 120.595 120.400 0.023 0.000 2.354 65 D HA -0.049 5.027 4.640 0.726 0.000 0.209 65 D C 0.248 176.560 176.300 0.020 0.000 1.015 65 D CA 0.251 54.264 54.000 0.022 0.000 0.867 65 D CB 0.202 41.014 40.800 0.019 0.000 0.933 65 D HN 0.013 nan 8.370 nan 0.000 0.520 66 E N 1.212 121.423 120.200 0.019 0.000 2.413 66 E HA -0.015 4.771 4.350 0.726 0.000 0.263 66 E C 0.052 176.664 176.600 0.021 0.000 1.015 66 E CA -0.343 56.067 56.400 0.017 0.000 0.916 66 E CB 0.461 30.170 29.700 0.016 0.000 0.947 66 E HN 0.032 nan 8.360 nan 0.000 0.440 67 Q N 1.434 121.244 119.800 0.018 0.000 2.293 67 Q HA 0.409 5.185 4.340 0.726 0.000 0.251 67 Q C -0.408 175.614 176.000 0.037 0.000 0.930 67 Q CA -0.315 55.503 55.803 0.025 0.000 0.893 67 Q CB 1.705 30.451 28.738 0.014 0.000 1.215 67 Q HN 0.499 nan 8.270 nan 0.000 0.425 68 V N 2.525 122.477 119.914 0.063 0.000 2.604 68 V HA 0.284 4.840 4.120 0.726 0.000 0.305 68 V C -0.174 176.019 176.094 0.165 0.000 1.043 68 V CA -0.977 61.378 62.300 0.091 0.000 0.888 68 V CB 1.925 33.806 31.823 0.097 0.000 0.995 68 V HN 0.801 nan 8.190 nan 0.000 0.429 69 D N 2.112 122.600 120.400 0.146 0.000 2.487 69 D HA 0.244 5.319 4.640 0.726 0.000 0.262 69 D C 0.830 177.216 176.300 0.144 0.000 1.130 69 D CA -0.888 53.229 54.000 0.196 0.000 1.038 69 D CB 0.827 41.690 40.800 0.104 0.000 1.142 69 D HN 0.269 nan 8.370 nan 0.000 0.575 70 F N -0.153 119.709 119.950 -0.147 0.000 2.171 70 F HA -0.144 4.842 4.527 0.766 0.000 0.300 70 F C 2.338 178.031 175.800 -0.177 0.000 1.090 70 F CA 1.617 59.308 58.000 -0.516 0.000 1.293 70 F CB -0.143 38.466 39.000 -0.652 0.000 1.013 70 F HN 0.330 nan 8.300 nan 0.000 0.486 71 Q N 0.785 120.543 119.800 -0.070 0.000 2.135 71 Q HA -0.218 4.558 4.340 0.726 0.000 0.204 71 Q C 1.979 177.889 176.000 -0.149 0.000 0.981 71 Q CA 2.239 57.979 55.803 -0.105 0.000 0.856 71 Q CB -0.287 28.439 28.738 -0.020 0.000 0.902 71 Q HN 0.588 nan 8.270 nan 0.000 0.425 72 E N -1.035 119.114 120.200 -0.085 0.000 2.106 72 E HA -0.150 4.636 4.350 0.726 0.000 0.192 72 E C 1.732 178.283 176.600 -0.082 0.000 0.984 72 E CA 0.844 57.206 56.400 -0.062 0.000 0.806 72 E CB -0.314 29.385 29.700 -0.001 0.000 0.750 72 E HN 0.400 nan 8.360 nan 0.000 0.458 73 F N 1.796 121.576 119.950 -0.283 0.000 2.095 73 F HA -0.252 4.717 4.527 0.737 0.000 0.298 73 F C 2.095 177.630 175.800 -0.441 0.000 1.104 73 F CA 1.320 59.110 58.000 -0.351 0.000 1.232 73 F CB -0.031 38.694 39.000 -0.458 0.000 0.987 73 F HN -0.091 nan 8.300 nan 0.000 0.475 74 I N -0.290 119.924 120.570 -0.593 0.000 2.145 74 I HA -0.430 4.176 4.170 0.726 0.000 0.244 74 I C 2.443 178.330 176.117 -0.383 0.000 1.075 74 I CA 1.738 62.718 61.300 -0.533 0.000 1.332 74 I CB -0.880 36.887 38.000 -0.388 0.000 1.033 74 I HN 0.107 nan 8.210 nan 0.000 0.410 75 S N 0.785 116.316 115.700 -0.281 0.000 2.383 75 S HA -0.142 4.764 4.470 0.726 0.000 0.229 75 S C 1.940 176.397 174.600 -0.240 0.000 1.030 75 S CA 1.323 59.398 58.200 -0.209 0.000 1.002 75 S CB -0.342 62.768 63.200 -0.150 0.000 0.829 75 S HN 0.359 nan 8.310 nan 0.000 0.467 76 L N 0.682 121.716 121.223 -0.314 0.000 2.095 76 L HA -0.010 4.766 4.340 0.726 0.000 0.204 76 L C 2.330 178.966 176.870 -0.390 0.000 1.080 76 L CA 0.604 55.246 54.840 -0.331 0.000 0.759 76 L CB -0.803 41.056 42.059 -0.333 0.000 0.914 76 L HN 0.171 nan 8.230 nan 0.000 0.439 77 V N 0.756 120.329 119.914 -0.568 0.000 2.324 77 V HA -0.357 4.198 4.120 0.726 0.000 0.250 77 V C 2.846 178.775 176.094 -0.274 0.000 1.060 77 V CA 2.056 64.067 62.300 -0.482 0.000 1.042 77 V CB -0.963 30.495 31.823 -0.609 0.000 0.650 77 V HN 0.504 nan 8.190 nan 0.000 0.450 78 A N -0.349 122.324 122.820 -0.244 0.000 1.933 78 A HA -0.167 4.589 4.320 0.726 0.000 0.218 78 A C 2.165 179.675 177.584 -0.123 0.000 1.175 78 A CA 1.938 53.880 52.037 -0.158 0.000 0.628 78 A CB -0.522 18.392 19.000 -0.143 0.000 0.814 78 A HN 0.542 nan 8.150 nan 0.000 0.444 79 I N -0.384 120.102 120.570 -0.140 0.000 2.252 79 I HA -0.239 4.367 4.170 0.726 0.000 0.245 79 I C 2.945 179.011 176.117 -0.085 0.000 1.102 79 I CA 0.979 62.216 61.300 -0.105 0.000 1.385 79 I CB -0.350 37.580 38.000 -0.116 0.000 1.064 79 I HN 0.345 nan 8.210 nan 0.000 0.414 80 A N 0.720 123.470 122.820 -0.116 0.000 1.933 80 A HA -0.167 4.588 4.320 0.726 0.000 0.218 80 A C 2.378 179.940 177.584 -0.037 0.000 1.175 80 A CA 1.310 53.297 52.037 -0.082 0.000 0.628 80 A CB -0.729 18.200 19.000 -0.118 0.000 0.814 80 A HN 0.404 nan 8.150 nan 0.000 0.444 81 L N -0.659 120.535 121.223 -0.049 0.000 2.027 81 L HA -0.181 4.594 4.340 0.726 0.000 0.206 81 L C 2.652 179.553 176.870 0.051 0.000 1.074 81 L CA 2.061 56.895 54.840 -0.010 0.000 0.745 81 L CB -0.370 41.665 42.059 -0.040 0.000 0.898 81 L HN 0.533 nan 8.230 nan 0.000 0.433 82 K N -0.023 120.396 120.400 0.033 0.000 2.044 82 K HA -0.260 4.496 4.320 0.726 0.000 0.210 82 K C 1.940 178.628 176.600 0.147 0.000 1.049 82 K CA 1.762 58.100 56.287 0.085 0.000 0.927 82 K CB -0.136 32.376 32.500 0.021 0.000 0.713 82 K HN 0.371 nan 8.250 nan 0.000 0.443 83 A N 0.925 123.799 122.820 0.090 0.000 1.877 83 A HA -0.089 4.667 4.320 0.726 0.000 0.216 83 A C 2.358 180.054 177.584 0.187 0.000 1.186 83 A CA 1.921 54.033 52.037 0.126 0.000 0.620 83 A CB -0.877 18.157 19.000 0.056 0.000 0.822 83 A HN 0.521 nan 8.150 nan 0.000 0.443 84 A N -1.114 121.785 122.820 0.132 0.000 1.908 84 A HA -0.246 4.509 4.320 0.726 0.000 0.218 84 A C 2.151 179.847 177.584 0.186 0.000 1.181 84 A CA 1.842 53.960 52.037 0.135 0.000 0.627 84 A CB -1.016 18.031 19.000 0.079 0.000 0.818 84 A HN 0.794 nan 8.150 nan 0.000 0.445 85 H N -2.391 116.755 119.070 0.125 0.000 2.321 85 H HA -0.217 4.774 4.556 0.726 0.000 0.300 85 H C 2.042 177.515 175.328 0.242 0.000 1.087 85 H CA 2.250 58.390 56.048 0.152 0.000 1.319 85 H CB -0.399 29.441 29.762 0.130 0.000 1.379 85 H HN 0.538 nan 8.280 nan 0.000 0.501 86 Y N 1.342 121.634 120.300 -0.013 0.000 2.151 86 Y HA -0.286 4.699 4.550 0.726 0.000 0.284 86 Y C 2.969 178.876 175.900 0.011 0.000 1.166 86 Y CA 2.277 60.359 58.100 -0.030 0.000 1.163 86 Y CB -0.909 37.577 38.460 0.044 0.000 0.974 86 Y HN 0.383 nan 8.280 nan 0.000 0.511 87 H N -0.727 118.321 119.070 -0.037 0.000 2.457 87 H HA -0.121 4.871 4.556 0.726 0.000 0.294 87 H C 2.047 177.273 175.328 -0.170 0.000 1.064 87 H CA 1.720 57.704 56.048 -0.106 0.000 1.330 87 H CB -0.009 29.752 29.762 -0.002 0.000 1.395 87 H HN 0.565 nan 8.280 nan 0.000 0.541 88 T N -1.909 112.507 114.554 -0.230 0.000 2.881 88 T HA -0.143 4.643 4.350 0.726 0.000 0.270 88 T C 1.484 175.875 174.700 -0.515 0.000 1.068 88 T CA 1.113 62.998 62.100 -0.357 0.000 1.131 88 T CB -0.507 68.181 68.868 -0.301 0.000 0.871 88 T HN 0.504 nan 8.240 nan 0.000 0.479 89 H N 0.609 119.446 119.070 -0.389 0.000 2.539 89 H HA 0.317 5.308 4.556 0.726 0.000 0.267 89 H C 0.972 176.080 175.328 -0.367 0.000 0.982 89 H CA -0.002 55.836 56.048 -0.350 0.000 1.146 89 H CB 0.077 29.628 29.762 -0.352 0.000 1.382 89 H HN 0.478 nan 8.280 nan 0.000 0.577 90 K N 2.255 122.432 120.400 -0.373 0.000 2.550 90 K HA -0.081 4.674 4.320 0.726 0.000 0.280 90 K C 0.273 176.747 176.600 -0.210 0.000 0.987 90 K CA 0.377 56.469 56.287 -0.324 0.000 1.048 90 K CB 0.726 32.967 32.500 -0.432 0.000 0.879 90 K HN 0.316 nan 8.250 nan 0.000 0.491 91 E N 0.000 120.115 120.200 -0.142 0.000 2.725 91 E HA 0.000 4.786 4.350 0.726 0.000 0.291 91 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 91 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440