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 1b27_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD ALTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGADITIILS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 K N 2.182 122.578 120.400 -0.008 0.000 2.159 2 K HA 0.685 5.004 4.320 -0.001 0.000 0.266 2 K C -1.443 175.152 176.600 -0.008 0.000 0.975 2 K CA -0.542 55.730 56.287 -0.024 0.000 0.865 2 K CB 1.755 34.218 32.500 -0.061 0.000 1.087 2 K HN 0.558 nan 8.250 nan 0.000 0.446 3 K N 1.540 121.933 120.400 -0.013 0.000 2.292 3 K HA 0.526 4.846 4.320 -0.001 0.000 0.257 3 K C -1.611 174.977 176.600 -0.020 0.000 0.940 3 K CA -0.466 55.816 56.287 -0.009 0.000 0.811 3 K CB 1.761 34.257 32.500 -0.007 0.000 1.120 3 K HN 0.571 nan 8.250 nan 0.000 0.428 4 A N 3.175 125.981 122.820 -0.024 0.000 2.365 4 A HA 0.751 5.070 4.320 -0.001 0.000 0.318 4 A C -1.339 176.210 177.584 -0.058 0.000 1.091 4 A CA -0.735 51.275 52.037 -0.045 0.000 0.763 4 A CB 1.540 20.513 19.000 -0.046 0.000 1.248 4 A HN 0.459 nan 8.150 nan 0.000 0.442 5 V N 2.970 122.842 119.914 -0.070 0.000 2.588 5 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 5 V C -0.641 175.382 176.094 -0.118 0.000 1.042 5 V CA -0.217 62.042 62.300 -0.068 0.000 0.877 5 V CB 1.699 33.501 31.823 -0.036 0.000 0.996 5 V HN 0.765 nan 8.190 nan 0.000 0.425 6 I N 3.775 124.252 120.570 -0.155 0.000 2.382 6 I HA 0.396 4.565 4.170 -0.001 0.000 0.286 6 I C -0.238 175.824 176.117 -0.093 0.000 1.002 6 I CA -0.376 60.778 61.300 -0.245 0.000 1.135 6 I CB 1.574 39.187 38.000 -0.644 0.000 1.288 6 I HN 0.629 nan 8.210 nan 0.000 0.448 7 N N 4.797 123.461 118.700 -0.059 0.000 2.719 7 N HA 0.157 4.897 4.740 -0.001 0.000 0.243 7 N C 1.385 176.904 175.510 0.015 0.000 1.104 7 N CA -0.144 52.907 53.050 0.002 0.000 0.981 7 N CB 1.264 39.747 38.487 -0.006 0.000 1.290 7 N HN 0.825 nan 8.380 nan 0.000 0.513 8 G N 1.610 110.461 108.800 0.085 0.000 2.485 8 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.221 8 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.221 8 G C 1.429 176.364 174.900 0.059 0.000 1.115 8 G CA 0.623 45.795 45.100 0.120 0.000 0.751 8 G HN 0.612 nan 8.290 nan 0.000 0.567 9 E N 0.660 120.887 120.200 0.045 0.000 2.338 9 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 9 E C 1.746 178.352 176.600 0.011 0.000 1.007 9 E CA 0.885 57.300 56.400 0.025 0.000 0.849 9 E CB -0.321 29.394 29.700 0.025 0.000 0.774 9 E HN 0.589 nan 8.360 nan 0.000 0.506 10 Q N 0.125 119.927 119.800 0.004 0.000 2.282 10 Q HA 0.222 4.561 4.340 -0.001 0.000 0.206 10 Q C 0.016 176.007 176.000 -0.013 0.000 0.878 10 Q CA -0.242 55.557 55.803 -0.006 0.000 0.944 10 Q CB 0.783 29.513 28.738 -0.013 0.000 1.100 10 Q HN 0.185 nan 8.270 nan 0.000 0.509 11 I N 1.750 122.312 120.570 -0.013 0.000 2.379 11 I HA 0.067 4.237 4.170 -0.001 0.000 0.290 11 I C 0.845 176.956 176.117 -0.011 0.000 1.063 11 I CA 0.454 61.741 61.300 -0.021 0.000 1.351 11 I CB 0.764 38.750 38.000 -0.024 0.000 1.410 11 I HN 0.180 nan 8.210 nan 0.000 0.505 12 R N 3.619 124.113 120.500 -0.010 0.000 2.476 12 R HA 0.218 4.557 4.340 -0.001 0.000 0.276 12 R C 0.141 176.441 176.300 -0.001 0.000 0.941 12 R CA 0.049 56.147 56.100 -0.004 0.000 1.088 12 R CB 0.531 30.830 30.300 -0.002 0.000 1.216 12 R HN 0.746 nan 8.270 nan 0.000 0.533 13 S N -1.365 114.335 115.700 -0.000 0.000 2.636 13 S HA 0.212 4.682 4.470 -0.001 0.000 0.266 13 S C 0.310 174.915 174.600 0.008 0.000 1.147 13 S CA -0.831 57.374 58.200 0.008 0.000 0.815 13 S CB 0.627 63.836 63.200 0.015 0.000 1.119 13 S HN -0.045 nan 8.310 nan 0.000 0.470 14 I N 1.580 122.165 120.570 0.025 0.000 2.617 14 I HA 0.164 4.334 4.170 -0.001 0.000 0.256 14 I C 2.514 178.678 176.117 0.078 0.000 1.167 14 I CA 2.102 63.422 61.300 0.032 0.000 1.469 14 I CB -0.790 37.255 38.000 0.074 0.000 1.098 14 I HN 0.921 nan 8.210 nan 0.000 0.436 15 S N 0.279 116.030 115.700 0.085 0.000 2.359 15 S HA -0.269 4.201 4.470 -0.001 0.000 0.224 15 S C 1.889 176.530 174.600 0.068 0.000 1.035 15 S CA 2.051 60.308 58.200 0.094 0.000 1.018 15 S CB -0.691 62.542 63.200 0.056 0.000 0.876 15 S HN 0.455 nan 8.310 nan 0.000 0.448 16 D N 0.572 120.987 120.400 0.025 0.000 2.123 16 D HA -0.075 4.565 4.640 -0.001 0.000 0.196 16 D C 1.867 178.150 176.300 -0.028 0.000 0.992 16 D CA 0.977 54.977 54.000 -0.000 0.000 0.833 16 D CB -0.373 40.417 40.800 -0.017 0.000 0.954 16 D HN 0.418 nan 8.370 nan 0.000 0.455 17 L N 0.570 121.755 121.223 -0.064 0.000 2.017 17 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 17 L C 2.169 178.951 176.870 -0.147 0.000 1.073 17 L CA 1.834 56.579 54.840 -0.159 0.000 0.745 17 L CB -0.655 41.282 42.059 -0.202 0.000 0.894 17 L HN 0.117 nan 8.230 nan 0.000 0.432 18 H N -0.442 118.664 119.070 0.060 0.000 2.321 18 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 18 H C 2.228 177.641 175.328 0.142 0.000 1.087 18 H CA 1.957 58.099 56.048 0.157 0.000 1.319 18 H CB -0.104 29.757 29.762 0.164 0.000 1.379 18 H HN 0.545 nan 8.280 nan 0.000 0.501 19 Q N -0.336 119.575 119.800 0.185 0.000 2.124 19 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 19 Q C 2.226 178.242 176.000 0.027 0.000 0.977 19 Q CA 1.672 57.536 55.803 0.102 0.000 0.850 19 Q CB 0.064 28.840 28.738 0.063 0.000 0.901 19 Q HN 0.362 nan 8.270 nan 0.000 0.429 20 T N 1.367 115.912 114.554 -0.015 0.000 2.708 20 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 20 T C 1.845 176.499 174.700 -0.076 0.000 1.037 20 T CA 0.908 62.969 62.100 -0.064 0.000 1.146 20 T CB -0.227 68.570 68.868 -0.118 0.000 0.865 20 T HN 0.185 nan 8.240 nan 0.000 0.435 21 L N 0.843 122.025 121.223 -0.068 0.000 2.042 21 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 21 L C 2.722 179.506 176.870 -0.143 0.000 1.076 21 L CA 1.511 56.309 54.840 -0.070 0.000 0.749 21 L CB -0.563 41.502 42.059 0.011 0.000 0.893 21 L HN 0.242 nan 8.230 nan 0.000 0.432 22 K N 0.730 121.039 120.400 -0.152 0.000 2.063 22 K HA -0.285 4.034 4.320 -0.001 0.000 0.208 22 K C 2.247 178.759 176.600 -0.148 0.000 1.048 22 K CA 1.965 58.109 56.287 -0.239 0.000 0.928 22 K CB 0.031 32.483 32.500 -0.080 0.000 0.713 22 K HN -0.001 nan 8.250 nan 0.000 0.442 23 K N 1.089 121.438 120.400 -0.085 0.000 2.001 23 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 23 K C 1.854 178.416 176.600 -0.064 0.000 1.048 23 K CA 1.771 58.020 56.287 -0.063 0.000 0.932 23 K CB -0.101 32.371 32.500 -0.045 0.000 0.715 23 K HN 0.128 nan 8.250 nan 0.000 0.437 24 E N -0.085 120.073 120.200 -0.070 0.000 2.150 24 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 24 E C 1.277 177.845 176.600 -0.054 0.000 0.985 24 E CA 0.854 57.218 56.400 -0.061 0.000 0.814 24 E CB 0.031 29.687 29.700 -0.073 0.000 0.752 24 E HN 0.214 nan 8.360 nan 0.000 0.466 25 L N -0.332 120.851 121.223 -0.067 0.000 2.667 25 L HA 0.300 4.640 4.340 -0.001 0.000 0.232 25 L C 0.429 177.276 176.870 -0.038 0.000 1.138 25 L CA 0.007 54.813 54.840 -0.057 0.000 0.921 25 L CB -0.234 41.787 42.059 -0.063 0.000 1.180 25 L HN 0.010 nan 8.230 nan 0.000 0.487 26 A N -0.075 122.721 122.820 -0.039 0.000 2.610 26 A HA -0.217 4.103 4.320 -0.001 0.000 0.299 26 A C 0.458 178.085 177.584 0.071 0.000 1.487 26 A CA 0.489 52.535 52.037 0.014 0.000 0.743 26 A CB -2.321 16.702 19.000 0.038 0.000 1.070 26 A HN 0.269 nan 8.150 nan 0.000 0.439 27 L N 0.534 121.662 121.223 -0.158 0.000 2.466 27 L HA 0.405 4.745 4.340 -0.001 0.000 0.257 27 L C -1.200 175.335 176.870 -0.559 0.000 1.189 27 L CA -1.995 52.564 54.840 -0.469 0.000 0.813 27 L CB 0.102 41.716 42.059 -0.742 0.000 1.118 27 L HN 0.343 nan 8.230 nan 0.000 0.471 28 P HA -0.054 nan 4.420 nan 0.000 0.268 28 P C -0.002 176.906 177.300 -0.653 0.000 1.208 28 P CA -0.083 62.321 63.100 -1.161 0.000 0.777 28 P CB 0.817 31.134 31.700 -2.306 0.000 0.875 29 E N 1.736 121.692 120.200 -0.407 0.000 2.265 29 E HA -0.192 4.158 4.350 -0.001 0.000 0.196 29 E C 1.458 177.984 176.600 -0.125 0.000 0.996 29 E CA 1.382 57.672 56.400 -0.182 0.000 0.832 29 E CB -0.928 28.728 29.700 -0.073 0.000 0.756 29 E HN 0.578 nan 8.360 nan 0.000 0.491 30 Y N -1.595 118.656 120.300 -0.081 0.000 2.529 30 Y HA 0.118 4.667 4.550 -0.001 0.000 0.290 30 Y C 0.120 175.977 175.900 -0.071 0.000 1.177 30 Y CA -0.967 57.088 58.100 -0.074 0.000 1.305 30 Y CB -1.528 36.886 38.460 -0.077 0.000 1.047 30 Y HN -0.144 nan 8.280 nan 0.000 0.522 31 Y N 3.032 123.165 120.300 -0.278 0.000 2.981 31 Y HA 0.063 4.613 4.550 -0.000 0.000 0.359 31 Y C 1.569 177.426 175.900 -0.071 0.000 1.271 31 Y CA 0.391 58.378 58.100 -0.189 0.000 1.617 31 Y CB 0.680 38.993 38.460 -0.246 0.000 1.154 31 Y HN 0.345 nan 8.280 nan 0.000 0.570 32 G N 3.713 112.205 108.800 -0.512 0.000 2.813 32 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.209 32 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.209 32 G C 0.179 174.650 174.900 -0.715 0.000 1.150 32 G CA 0.370 45.199 45.100 -0.451 0.000 0.785 32 G HN 0.900 nan 8.290 nan 0.000 0.535 33 E N -0.549 118.798 120.200 -1.421 0.000 2.320 33 E HA -0.232 4.117 4.350 -0.001 0.000 0.234 33 E C -0.170 175.747 176.600 -1.138 0.000 1.183 33 E CA 0.696 56.367 56.400 -1.215 0.000 0.713 33 E CB -1.782 27.609 29.700 -0.515 0.000 1.226 33 E HN 0.849 nan 8.360 nan 0.000 0.382 34 N N -1.884 116.267 118.700 -0.915 0.000 2.934 34 N HA 0.413 5.153 4.740 -0.001 0.000 0.253 34 N C 0.361 175.785 175.510 -0.143 0.000 1.466 34 N CA -0.945 51.846 53.050 -0.432 0.000 0.858 34 N CB 0.450 38.786 38.487 -0.250 0.000 1.459 34 N HN -0.076 nan 8.380 nan 0.000 0.532 35 L N -0.538 120.698 121.223 0.022 0.000 2.056 35 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 35 L C 1.079 178.023 176.870 0.124 0.000 1.078 35 L CA 1.293 56.209 54.840 0.127 0.000 0.749 35 L CB -0.451 41.682 42.059 0.123 0.000 0.901 35 L HN 0.639 nan 8.230 nan 0.000 0.433 36 D N 0.381 120.821 120.400 0.067 0.000 2.117 36 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 36 D C 2.229 178.611 176.300 0.136 0.000 0.987 36 D CA 1.576 55.634 54.000 0.096 0.000 0.829 36 D CB 0.050 40.869 40.800 0.032 0.000 0.961 36 D HN 0.331 nan 8.370 nan 0.000 0.460 37 A N 0.899 123.745 122.820 0.042 0.000 1.902 37 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 37 A C 2.185 179.923 177.584 0.257 0.000 1.181 37 A CA 0.921 52.994 52.037 0.060 0.000 0.623 37 A CB -0.639 18.223 19.000 -0.230 0.000 0.818 37 A HN 0.225 nan 8.150 nan 0.000 0.443 38 L N -0.849 120.545 121.223 0.284 0.000 2.056 38 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 38 L C 2.284 179.247 176.870 0.155 0.000 1.078 38 L CA 2.000 57.008 54.840 0.280 0.000 0.749 38 L CB -0.687 41.538 42.059 0.277 0.000 0.901 38 L HN 0.694 nan 8.230 nan 0.000 0.433 39 W N 0.649 121.967 121.300 0.029 0.000 2.335 39 W HA -0.318 4.341 4.660 -0.001 0.000 0.311 39 W C 2.089 178.638 176.519 0.050 0.000 1.213 39 W CA 2.079 59.434 57.345 0.017 0.000 1.274 39 W CB -0.374 29.103 29.460 0.028 0.000 1.148 39 W HN 0.445 nan 8.180 nan 0.000 0.498 40 D N 0.327 120.827 120.400 0.168 0.000 2.117 40 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 40 D C 2.338 178.657 176.300 0.032 0.000 0.987 40 D CA 2.494 56.539 54.000 0.075 0.000 0.829 40 D CB -0.443 40.461 40.800 0.174 0.000 0.961 40 D HN 0.070 nan 8.370 nan 0.000 0.460 41 A N 0.108 122.963 122.820 0.057 0.000 1.873 41 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 41 A C 2.411 180.002 177.584 0.011 0.000 1.186 41 A CA 1.070 53.133 52.037 0.042 0.000 0.616 41 A CB -0.873 18.075 19.000 -0.087 0.000 0.823 41 A HN 0.366 nan 8.150 nan 0.000 0.442 42 L N -0.115 121.045 121.223 -0.104 0.000 2.127 42 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 42 L C 2.564 179.387 176.870 -0.079 0.000 1.089 42 L CA 1.800 56.574 54.840 -0.110 0.000 0.757 42 L CB -0.626 41.295 42.059 -0.230 0.000 0.899 42 L HN 0.677 nan 8.230 nan 0.000 0.434 43 T N -5.327 109.061 114.554 -0.278 0.000 3.023 43 T HA 0.209 4.559 4.350 -0.001 0.000 0.253 43 T C 1.123 175.779 174.700 -0.074 0.000 1.038 43 T CA 0.439 62.374 62.100 -0.274 0.000 0.962 43 T CB 0.740 69.206 68.868 -0.669 0.000 1.018 43 T HN 0.270 nan 8.240 nan 0.000 0.521 44 G N -0.624 108.187 108.800 0.019 0.000 4.658 44 G HA2 0.380 4.339 3.960 -0.001 0.000 0.279 44 G HA3 0.380 4.339 3.960 -0.001 0.000 0.279 44 G C 0.059 175.093 174.900 0.223 0.000 0.997 44 G CA -0.331 44.829 45.100 0.100 0.000 0.765 44 G HN 0.353 nan 8.290 nan 0.000 0.442 45 W N -0.062 121.217 121.300 -0.035 0.000 5.450 45 W HA 0.176 4.836 4.660 0.000 0.000 0.164 45 W C -0.614 175.836 176.519 -0.115 0.000 1.291 45 W CA 0.239 57.551 57.345 -0.056 0.000 1.920 45 W CB 0.124 29.547 29.460 -0.063 0.000 0.571 45 W HN -0.119 nan 8.180 nan 0.000 1.104 46 V N 3.838 123.809 119.914 0.094 0.000 2.720 46 V HA -0.115 4.004 4.120 -0.001 0.000 0.307 46 V C 0.573 176.410 176.094 -0.429 0.000 1.071 46 V CA 1.004 63.196 62.300 -0.182 0.000 1.199 46 V CB 0.588 32.220 31.823 -0.318 0.000 0.900 46 V HN 0.087 nan 8.190 nan 0.000 0.494 47 E N 3.908 123.872 120.200 -0.393 0.000 2.331 47 E HA 0.286 4.636 4.350 -0.001 0.000 0.272 47 E C -1.584 174.743 176.600 -0.454 0.000 1.036 47 E CA -0.425 55.793 56.400 -0.304 0.000 0.864 47 E CB 0.760 30.348 29.700 -0.186 0.000 1.035 47 E HN 0.574 nan 8.360 nan 0.000 0.408 48 Y N 2.371 122.658 120.300 -0.022 0.000 2.562 48 Y HA 0.374 4.923 4.550 -0.001 0.000 0.343 48 Y C -1.838 174.056 175.900 -0.010 0.000 1.025 48 Y CA -2.335 55.760 58.100 -0.007 0.000 1.082 48 Y CB 1.174 39.628 38.460 -0.010 0.000 1.264 48 Y HN 0.553 nan 8.280 nan 0.000 0.478 49 P HA 0.256 nan 4.420 nan 0.000 0.272 49 P C -1.402 176.006 177.300 0.180 0.000 1.230 49 P CA -0.286 62.943 63.100 0.216 0.000 0.788 49 P CB 0.783 32.550 31.700 0.112 0.000 0.949 50 L N 2.241 123.617 121.223 0.255 0.000 2.381 50 L HA 0.483 4.823 4.340 -0.001 0.000 0.274 50 L C -1.311 175.643 176.870 0.139 0.000 0.988 50 L CA -0.640 54.297 54.840 0.162 0.000 0.824 50 L CB 2.098 44.270 42.059 0.188 0.000 1.263 50 L HN 0.065 nan 8.230 nan 0.000 0.410 51 V N 5.948 125.907 119.914 0.075 0.000 2.378 51 V HA 0.462 4.581 4.120 -0.001 0.000 0.288 51 V C -0.573 175.532 176.094 0.020 0.000 1.016 51 V CA -0.516 61.813 62.300 0.048 0.000 0.840 51 V CB 1.445 33.287 31.823 0.032 0.000 0.994 51 V HN 0.673 nan 8.190 nan 0.000 0.431 52 L N 4.701 125.924 121.223 -0.001 0.000 2.287 52 L HA 0.585 4.924 4.340 -0.001 0.000 0.287 52 L C -0.068 176.791 176.870 -0.019 0.000 1.022 52 L CA 0.139 54.940 54.840 -0.066 0.000 0.814 52 L CB 1.389 43.309 42.059 -0.232 0.000 1.217 52 L HN 0.801 nan 8.230 nan 0.000 0.420 53 E N 5.387 125.585 120.200 -0.004 0.000 2.092 53 E HA 0.142 4.492 4.350 -0.001 0.000 0.271 53 E C -1.799 174.874 176.600 0.122 0.000 0.919 53 E CA -0.669 55.761 56.400 0.051 0.000 0.760 53 E CB 0.679 30.398 29.700 0.032 0.000 1.106 53 E HN 0.660 nan 8.360 nan 0.000 0.408 54 W N 6.842 128.123 121.300 -0.031 0.000 2.299 54 W HA 0.369 5.029 4.660 -0.001 0.000 0.319 54 W C -0.829 175.727 176.519 0.063 0.000 1.008 54 W CA -1.179 56.180 57.345 0.024 0.000 1.384 54 W CB 0.505 30.006 29.460 0.068 0.000 1.220 54 W HN 0.591 nan 8.180 nan 0.000 0.402 55 R N 3.429 124.154 120.500 0.374 0.000 2.500 55 R HA 0.236 4.576 4.340 -0.001 0.000 0.275 55 R C 0.279 176.748 176.300 0.282 0.000 1.051 55 R CA -0.570 55.676 56.100 0.244 0.000 1.088 55 R CB 0.595 30.975 30.300 0.132 0.000 1.063 55 R HN 0.201 nan 8.270 nan 0.000 0.511 56 Q N 0.738 120.647 119.800 0.182 0.000 2.451 56 Q HA -0.245 4.095 4.340 -0.001 0.000 0.305 56 Q C 0.061 176.163 176.000 0.170 0.000 1.345 56 Q CA 0.335 56.224 55.803 0.144 0.000 0.854 56 Q CB -1.652 27.150 28.738 0.107 0.000 1.162 56 Q HN 0.711 nan 8.270 nan 0.000 0.440 57 F N 0.749 120.701 119.950 0.004 0.000 2.091 57 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 57 F C 2.063 177.813 175.800 -0.083 0.000 1.103 57 F CA 2.369 60.264 58.000 -0.175 0.000 1.228 57 F CB 0.093 38.818 39.000 -0.459 0.000 0.984 57 F HN 0.391 nan 8.300 nan 0.000 0.477 58 E N 0.296 120.520 120.200 0.040 0.000 2.038 58 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 58 E C 2.176 178.743 176.600 -0.054 0.000 1.000 58 E CA 2.079 58.478 56.400 -0.001 0.000 0.803 58 E CB -0.469 29.256 29.700 0.042 0.000 0.750 58 E HN 0.590 nan 8.360 nan 0.000 0.448 59 Q N -0.298 119.491 119.800 -0.018 0.000 2.135 59 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 59 Q C 2.304 178.281 176.000 -0.038 0.000 0.981 59 Q CA 1.770 57.564 55.803 -0.015 0.000 0.856 59 Q CB -0.267 28.479 28.738 0.012 0.000 0.902 59 Q HN 0.433 nan 8.270 nan 0.000 0.425 60 S N 0.428 116.097 115.700 -0.053 0.000 2.474 60 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 60 S C 1.590 176.116 174.600 -0.123 0.000 0.997 60 S CA 0.756 58.932 58.200 -0.041 0.000 0.949 60 S CB -0.024 63.247 63.200 0.118 0.000 0.766 60 S HN 0.233 nan 8.310 nan 0.000 0.517 61 K N 0.446 120.715 120.400 -0.218 0.000 2.296 61 K HA 0.021 4.341 4.320 -0.001 0.000 0.200 61 K C 2.935 179.490 176.600 -0.074 0.000 1.048 61 K CA 0.963 57.144 56.287 -0.176 0.000 0.966 61 K CB -0.487 31.901 32.500 -0.185 0.000 0.754 61 K HN 0.672 nan 8.250 nan 0.000 0.466 62 Q N 1.027 120.794 119.800 -0.054 0.000 2.084 62 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 62 Q C 1.749 177.739 176.000 -0.016 0.000 0.978 62 Q CA 1.356 57.143 55.803 -0.026 0.000 0.844 62 Q CB -0.526 28.202 28.738 -0.018 0.000 0.898 62 Q HN 0.336 nan 8.270 nan 0.000 0.426 63 L N 0.736 121.950 121.223 -0.016 0.000 2.857 63 L HA 0.158 4.498 4.340 -0.001 0.000 0.249 63 L C 1.504 178.373 176.870 -0.002 0.000 1.172 63 L CA 0.827 55.663 54.840 -0.006 0.000 0.980 63 L CB 0.918 42.975 42.059 -0.004 0.000 1.299 63 L HN 0.564 nan 8.230 nan 0.000 0.535 64 T N -5.714 108.837 114.554 -0.006 0.000 3.044 64 T HA 0.184 4.534 4.350 -0.001 0.000 0.260 64 T C 0.845 175.554 174.700 0.016 0.000 1.019 64 T CA 0.508 62.612 62.100 0.006 0.000 0.921 64 T CB 0.549 69.421 68.868 0.006 0.000 1.053 64 T HN 0.127 nan 8.240 nan 0.000 0.533 65 E N 0.991 121.196 120.200 0.008 0.000 3.247 65 E HA -0.349 4.000 4.350 -0.001 0.000 0.424 65 E C 1.025 177.636 176.600 0.018 0.000 1.544 65 E CA 1.713 58.121 56.400 0.013 0.000 1.208 65 E CB -1.936 27.776 29.700 0.020 0.000 1.473 65 E HN 0.610 nan 8.360 nan 0.000 0.472 66 N N 1.105 119.825 118.700 0.033 0.000 2.236 66 N HA 0.204 4.944 4.740 -0.001 0.000 0.196 66 N C 1.551 177.103 175.510 0.069 0.000 1.114 66 N CA 1.393 54.470 53.050 0.045 0.000 0.859 66 N CB 0.308 38.822 38.487 0.046 0.000 0.982 66 N HN 0.674 nan 8.380 nan 0.000 0.493 67 G N -0.297 108.544 108.800 0.068 0.000 2.394 67 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.215 67 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.215 67 G C 1.724 176.711 174.900 0.145 0.000 1.165 67 G CA 0.867 46.027 45.100 0.100 0.000 0.784 67 G HN 0.618 nan 8.290 nan 0.000 0.535 68 A N 0.836 123.720 122.820 0.106 0.000 1.908 68 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 68 A C 2.236 179.963 177.584 0.237 0.000 1.181 68 A CA 1.915 54.043 52.037 0.152 0.000 0.627 68 A CB -0.293 18.554 19.000 -0.255 0.000 0.818 68 A HN 0.314 nan 8.150 nan 0.000 0.445 69 E N 0.017 120.329 120.200 0.187 0.000 2.072 69 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 69 E C 2.403 179.134 176.600 0.218 0.000 0.982 69 E CA 1.221 57.765 56.400 0.240 0.000 0.803 69 E CB -0.441 29.355 29.700 0.159 0.000 0.755 69 E HN 0.559 nan 8.360 nan 0.000 0.453 70 S N 0.880 116.695 115.700 0.191 0.000 2.353 70 S HA -0.134 4.336 4.470 -0.001 0.000 0.222 70 S C 2.300 177.060 174.600 0.266 0.000 1.035 70 S CA 1.185 59.497 58.200 0.187 0.000 1.025 70 S CB -0.323 62.972 63.200 0.157 0.000 0.902 70 S HN 0.044 nan 8.310 nan 0.000 0.440 71 V N 2.058 122.178 119.914 0.343 0.000 2.287 71 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 71 V C 2.285 178.758 176.094 0.632 0.000 1.053 71 V CA 1.696 64.273 62.300 0.463 0.000 1.027 71 V CB -0.726 31.372 31.823 0.460 0.000 0.646 71 V HN 0.368 nan 8.190 nan 0.000 0.447 72 L N 0.347 121.954 121.223 0.640 0.000 1.990 72 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 72 L C 2.604 179.705 176.870 0.385 0.000 1.072 72 L CA 2.657 57.803 54.840 0.509 0.000 0.755 72 L CB -1.281 40.856 42.059 0.131 0.000 0.889 72 L HN 0.384 nan 8.230 nan 0.000 0.432 73 Q N -1.247 118.716 119.800 0.272 0.000 2.152 73 Q HA -0.177 4.163 4.340 -0.001 0.000 0.206 73 Q C 2.297 178.449 176.000 0.252 0.000 0.985 73 Q CA 1.961 57.888 55.803 0.206 0.000 0.863 73 Q CB -0.916 27.911 28.738 0.148 0.000 0.904 73 Q HN 0.636 nan 8.270 nan 0.000 0.422 74 V N -0.324 119.768 119.914 0.297 0.000 2.343 74 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 74 V C 2.019 178.306 176.094 0.320 0.000 1.051 74 V CA 2.188 64.665 62.300 0.296 0.000 1.036 74 V CB -0.764 31.208 31.823 0.248 0.000 0.654 74 V HN 0.562 nan 8.190 nan 0.000 0.451 75 F N 0.366 120.483 119.950 0.278 0.000 2.134 75 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 75 F C 2.645 178.564 175.800 0.200 0.000 1.097 75 F CA 1.470 59.612 58.000 0.236 0.000 1.264 75 F CB -0.458 38.681 39.000 0.232 0.000 1.001 75 F HN -0.007 nan 8.300 nan 0.000 0.479 76 R N 0.471 121.193 120.500 0.369 0.000 2.105 76 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 76 R C 1.924 178.355 176.300 0.219 0.000 1.135 76 R CA 1.636 57.874 56.100 0.230 0.000 0.967 76 R CB -0.803 29.587 30.300 0.150 0.000 0.861 76 R HN 0.446 nan 8.270 nan 0.000 0.442 77 E N 0.719 121.079 120.200 0.268 0.000 2.107 77 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 77 E C 2.127 178.987 176.600 0.432 0.000 0.982 77 E CA 0.880 57.460 56.400 0.299 0.000 0.809 77 E CB -0.099 29.752 29.700 0.252 0.000 0.756 77 E HN 0.324 nan 8.360 nan 0.000 0.459 78 A N 1.943 125.046 122.820 0.471 0.000 1.892 78 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 78 A C 2.080 179.713 177.584 0.082 0.000 1.188 78 A CA 1.866 53.985 52.037 0.136 0.000 0.631 78 A CB -0.432 18.551 19.000 -0.029 0.000 0.822 78 A HN 0.068 nan 8.150 nan 0.000 0.447 79 K N -0.622 119.860 120.400 0.136 0.000 2.057 79 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 79 K C 2.157 178.798 176.600 0.068 0.000 1.050 79 K CA 1.090 57.426 56.287 0.082 0.000 0.935 79 K CB -0.304 32.263 32.500 0.113 0.000 0.715 79 K HN 0.388 nan 8.250 nan 0.000 0.439 80 A N 0.863 123.748 122.820 0.108 0.000 1.972 80 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 80 A C 1.822 179.460 177.584 0.090 0.000 1.169 80 A CA 1.722 53.813 52.037 0.090 0.000 0.635 80 A CB -0.397 18.663 19.000 0.099 0.000 0.810 80 A HN 0.420 nan 8.150 nan 0.000 0.446 81 E N -1.396 118.881 120.200 0.128 0.000 2.478 81 E HA 0.171 4.520 4.350 -0.001 0.000 0.198 81 E C 1.200 177.816 176.600 0.026 0.000 1.046 81 E CA 1.023 57.495 56.400 0.121 0.000 0.870 81 E CB -0.176 29.649 29.700 0.209 0.000 0.818 81 E HN 0.701 nan 8.360 nan 0.000 0.527 82 G N -1.103 107.688 108.800 -0.016 0.000 2.284 82 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.201 82 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.201 82 G C 0.435 175.242 174.900 -0.154 0.000 0.998 82 G CA -0.132 44.930 45.100 -0.063 0.000 0.651 82 G HN 0.561 nan 8.290 nan 0.000 0.489 83 A N 0.583 123.268 122.820 -0.224 0.000 2.561 83 A HA 0.413 4.732 4.320 -0.001 0.000 0.234 83 A C 0.401 177.757 177.584 -0.379 0.000 1.055 83 A CA 1.117 52.864 52.037 -0.483 0.000 0.756 83 A CB 0.208 18.936 19.000 -0.454 0.000 0.986 83 A HN 0.422 nan 8.150 nan 0.000 0.505 84 D N 2.136 122.201 120.400 -0.558 0.000 2.563 84 D HA 0.397 5.037 4.640 -0.001 0.000 0.222 84 D C -0.616 175.691 176.300 0.011 0.000 1.145 84 D CA 0.170 54.051 54.000 -0.198 0.000 1.001 84 D CB -0.543 40.187 40.800 -0.116 0.000 1.049 84 D HN 0.371 nan 8.370 nan 0.000 0.515 85 I N 1.695 122.299 120.570 0.057 0.000 2.436 85 I HA 0.210 4.380 4.170 -0.001 0.000 0.289 85 I C 0.125 176.314 176.117 0.119 0.000 1.010 85 I CA -0.623 60.789 61.300 0.187 0.000 1.098 85 I CB 2.245 40.409 38.000 0.273 0.000 1.266 85 I HN -0.061 nan 8.210 nan 0.000 0.434 86 T N 7.007 121.624 114.554 0.106 0.000 2.794 86 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 86 T C -0.176 174.553 174.700 0.049 0.000 0.987 86 T CA -0.287 61.851 62.100 0.063 0.000 0.993 86 T CB 1.010 69.906 68.868 0.046 0.000 0.939 86 T HN 0.263 nan 8.240 nan 0.000 0.449 87 I N 3.966 124.554 120.570 0.031 0.000 2.406 87 I HA 0.495 4.665 4.170 -0.001 0.000 0.290 87 I C -0.550 175.565 176.117 -0.003 0.000 0.999 87 I CA -0.795 60.508 61.300 0.005 0.000 1.124 87 I CB 1.594 39.594 38.000 0.000 0.000 1.289 87 I HN 0.460 nan 8.210 nan 0.000 0.441 88 I N 7.291 127.866 120.570 0.008 0.000 2.411 88 I HA 0.372 4.542 4.170 -0.001 0.000 0.284 88 I C -0.767 175.365 176.117 0.025 0.000 1.012 88 I CA -0.394 60.911 61.300 0.009 0.000 1.119 88 I CB 1.424 39.436 38.000 0.020 0.000 1.261 88 I HN 0.314 nan 8.210 nan 0.000 0.448 89 L N 6.669 127.873 121.223 -0.032 0.000 2.280 89 L HA 0.583 4.922 4.340 -0.001 0.000 0.287 89 L C 0.055 176.908 176.870 -0.029 0.000 1.023 89 L CA -0.124 54.672 54.840 -0.074 0.000 0.819 89 L CB 1.372 43.276 42.059 -0.259 0.000 1.212 89 L HN 0.667 nan 8.230 nan 0.000 0.420 90 S N 0.000 115.723 115.700 0.038 0.000 2.498 90 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 90 S CA 0.000 58.227 58.200 0.044 0.000 1.107 90 S CB 0.000 63.231 63.200 0.052 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517