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 3g6e_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.183 114.515 115.700 -0.005 0.000 2.458 2 S HA 0.277 4.747 4.470 -0.000 0.000 0.223 2 S C 0.711 175.308 174.600 -0.004 0.000 1.019 2 S CA 0.836 59.033 58.200 -0.004 0.000 0.937 2 S CB -0.180 63.017 63.200 -0.005 0.000 0.788 2 S HN 0.747 nan 8.310 nan 0.000 0.511 3 S N 0.599 116.296 115.700 -0.005 0.000 2.595 3 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 3 S C -0.831 173.768 174.600 -0.003 0.000 1.117 3 S CA -0.858 57.339 58.200 -0.004 0.000 0.873 3 S CB 1.437 64.633 63.200 -0.007 0.000 1.108 3 S HN 0.083 nan 8.310 nan 0.000 0.477 4 N N 0.640 119.340 118.700 0.000 0.000 2.538 4 N HA 0.329 5.069 4.740 -0.000 0.000 0.291 4 N C 0.249 175.767 175.510 0.013 0.000 1.323 4 N CA -0.106 52.948 53.050 0.006 0.000 0.934 4 N CB 0.230 38.721 38.487 0.006 0.000 1.255 4 N HN 0.886 nan 8.380 nan 0.000 0.509 5 G N 0.260 109.061 108.800 0.002 0.000 2.562 5 G HA2 0.247 4.207 3.960 -0.000 0.000 0.275 5 G HA3 0.247 4.207 3.960 -0.000 0.000 0.275 5 G C -1.374 173.519 174.900 -0.011 0.000 1.196 5 G CA -0.945 44.153 45.100 -0.004 0.000 0.908 5 G HN 0.128 nan 8.290 nan 0.000 0.524 6 P HA -0.014 nan 4.420 nan 0.000 0.217 6 P C 1.305 178.462 177.300 -0.237 0.000 1.150 6 P CA 0.780 63.764 63.100 -0.193 0.000 0.832 6 P CB 0.154 31.693 31.700 -0.270 0.000 0.787 7 L N -0.678 120.453 121.223 -0.152 0.000 2.737 7 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 7 L C 0.963 177.787 176.870 -0.078 0.000 1.219 7 L CA -0.192 54.572 54.840 -0.126 0.000 1.021 7 L CB -0.636 41.358 42.059 -0.108 0.000 1.291 7 L HN 0.053 nan 8.230 nan 0.000 0.470 8 E N 1.474 121.638 120.200 -0.060 0.000 2.289 8 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 8 E C 0.898 177.480 176.600 -0.030 0.000 1.032 8 E CA 0.546 56.926 56.400 -0.034 0.000 0.854 8 E CB 1.297 30.986 29.700 -0.018 0.000 1.046 8 E HN 0.389 nan 8.360 nan 0.000 0.409 9 G N 3.884 112.669 108.800 -0.025 0.000 2.198 9 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 9 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 9 G C 0.554 175.440 174.900 -0.025 0.000 1.025 9 G CA 0.919 46.007 45.100 -0.020 0.000 0.769 9 G HN 0.657 nan 8.290 nan 0.000 0.507 10 T N -2.997 111.535 114.554 -0.036 0.000 3.248 10 T HA 0.411 4.761 4.350 -0.000 0.000 0.271 10 T C 1.550 176.228 174.700 -0.037 0.000 1.005 10 T CA 0.527 62.601 62.100 -0.043 0.000 0.902 10 T CB 0.519 69.345 68.868 -0.071 0.000 1.102 10 T HN 0.414 nan 8.240 nan 0.000 0.548 11 R N 0.956 121.440 120.500 -0.027 0.000 2.081 11 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 11 R C 2.374 178.663 176.300 -0.019 0.000 1.131 11 R CA 1.832 57.918 56.100 -0.023 0.000 0.960 11 R CB -0.897 29.393 30.300 -0.017 0.000 0.856 11 R HN 0.530 nan 8.270 nan 0.000 0.436 12 G N 1.603 110.395 108.800 -0.015 0.000 2.424 12 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.214 12 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.214 12 G C 1.303 176.198 174.900 -0.009 0.000 1.202 12 G CA 0.987 46.081 45.100 -0.010 0.000 0.793 12 G HN 0.474 nan 8.290 nan 0.000 0.534 13 K N 0.169 120.562 120.400 -0.011 0.000 2.209 13 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 13 K C 1.698 178.286 176.600 -0.021 0.000 1.048 13 K CA 0.903 57.185 56.287 -0.008 0.000 0.940 13 K CB -0.252 32.246 32.500 -0.002 0.000 0.729 13 K HN 0.332 nan 8.250 nan 0.000 0.451 14 L N 0.831 122.033 121.223 -0.035 0.000 2.741 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.237 14 L C 0.178 177.030 176.870 -0.030 0.000 1.178 14 L CA -0.284 54.528 54.840 -0.047 0.000 0.973 14 L CB 0.097 42.111 42.059 -0.076 0.000 1.255 14 L HN 0.176 nan 8.230 nan 0.000 0.498 15 K N 0.736 121.125 120.400 -0.018 0.000 2.318 15 K HA 0.351 4.671 4.320 -0.000 0.000 0.249 15 K C -0.708 175.891 176.600 -0.003 0.000 0.942 15 K CA -0.586 55.695 56.287 -0.011 0.000 0.808 15 K CB 2.172 34.665 32.500 -0.011 0.000 1.189 15 K HN -0.019 nan 8.250 nan 0.000 0.428 16 N N 1.522 120.222 118.700 -0.000 0.000 2.489 16 N HA 0.177 4.917 4.740 -0.000 0.000 0.284 16 N C -1.207 174.305 175.510 0.003 0.000 1.158 16 N CA -0.657 52.396 53.050 0.004 0.000 0.965 16 N CB 1.008 39.499 38.487 0.006 0.000 1.195 16 N HN 0.255 nan 8.380 nan 0.000 0.506 17 K N 1.713 122.116 120.400 0.005 0.000 2.298 17 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 17 K C -1.757 174.845 176.600 0.003 0.000 1.032 17 K CA -1.586 54.703 56.287 0.004 0.000 0.958 17 K CB 0.878 33.381 32.500 0.005 0.000 0.978 17 K HN 0.296 nan 8.250 nan 0.000 0.472 18 P HA -0.242 nan 4.420 nan 0.000 0.219 18 P C 0.349 177.650 177.300 0.003 0.000 1.149 18 P CA 1.435 64.536 63.100 0.002 0.000 0.835 18 P CB 0.247 31.948 31.700 0.001 0.000 0.778 19 R N -1.319 119.183 120.500 0.003 0.000 2.246 19 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 19 R C 0.520 176.823 176.300 0.005 0.000 0.984 19 R CA 0.842 56.944 56.100 0.004 0.000 1.015 19 R CB -0.163 30.139 30.300 0.004 0.000 0.930 19 R HN 0.207 nan 8.270 nan 0.000 0.475 20 D N -0.045 120.359 120.400 0.006 0.000 2.342 20 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 20 D C 0.320 176.625 176.300 0.007 0.000 1.101 20 D CA 0.029 54.034 54.000 0.008 0.000 0.837 20 D CB 0.282 41.088 40.800 0.010 0.000 0.938 20 D HN -0.058 nan 8.370 nan 0.000 0.508 21 R N 0.675 121.178 120.500 0.006 0.000 2.726 21 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 21 R C 0.750 177.053 176.300 0.005 0.000 1.097 21 R CA 0.723 56.825 56.100 0.005 0.000 1.198 21 R CB 0.182 30.484 30.300 0.003 0.000 1.114 21 R HN 0.244 nan 8.270 nan 0.000 0.550 22 G N 0.517 109.320 108.800 0.004 0.000 2.828 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.463 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.463 22 G C -0.738 174.165 174.900 0.005 0.000 1.394 22 G CA -0.288 44.815 45.100 0.004 0.000 0.862 22 G HN 0.638 nan 8.290 nan 0.000 0.540 23 T N 1.494 116.050 114.554 0.004 0.000 2.908 23 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 23 T C 1.048 175.750 174.700 0.003 0.000 1.019 23 T CA 0.781 62.884 62.100 0.004 0.000 1.152 23 T CB 0.644 69.514 68.868 0.004 0.000 0.966 23 T HN 0.893 nan 8.240 nan 0.000 0.540 24 S N 4.010 119.711 115.700 0.001 0.000 2.592 24 S HA 0.305 4.775 4.470 -0.000 0.000 0.271 24 S C -1.963 172.635 174.600 -0.002 0.000 1.326 24 S CA -1.085 57.114 58.200 -0.001 0.000 1.024 24 S CB 0.304 63.499 63.200 -0.008 0.000 0.921 24 S HN 0.502 nan 8.310 nan 0.000 0.527 25 P HA 0.208 nan 4.420 nan 0.000 0.267 25 P C -1.974 175.325 177.300 -0.001 0.000 1.205 25 P CA -1.000 62.100 63.100 0.000 0.000 0.765 25 P CB 0.121 31.823 31.700 0.003 0.000 0.828 26 P HA -0.189 nan 4.420 nan 0.000 0.220 26 P C 1.531 178.831 177.300 -0.000 0.000 1.148 26 P CA 0.860 63.960 63.100 -0.000 0.000 0.803 26 P CB 0.162 31.862 31.700 0.000 0.000 0.782 27 Q N 1.122 120.920 119.800 -0.003 0.000 2.077 27 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 27 Q C 2.148 178.143 176.000 -0.009 0.000 0.989 27 Q CA 2.001 57.799 55.803 -0.008 0.000 0.853 27 Q CB -0.567 28.166 28.738 -0.009 0.000 0.907 27 Q HN 0.295 nan 8.270 nan 0.000 0.418 28 R N -1.063 119.439 120.500 0.004 0.000 2.276 28 R HA 0.207 4.547 4.340 -0.000 0.000 0.203 28 R C 1.671 177.995 176.300 0.041 0.000 1.017 28 R CA 0.873 56.986 56.100 0.023 0.000 1.010 28 R CB -0.178 30.145 30.300 0.038 0.000 0.900 28 R HN 0.190 nan 8.270 nan 0.000 0.469 29 A N 1.092 123.926 122.820 0.023 0.000 2.132 29 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 29 A C 1.618 179.238 177.584 0.060 0.000 1.154 29 A CA 0.379 52.435 52.037 0.032 0.000 0.753 29 A CB 0.420 19.424 19.000 0.005 0.000 0.826 29 A HN 0.170 nan 8.150 nan 0.000 0.469 30 V N -0.283 119.653 119.914 0.036 0.000 3.380 30 V HA 0.119 4.239 4.120 -0.000 0.000 0.307 30 V C 0.363 176.459 176.094 0.004 0.000 1.434 30 V CA -0.122 62.197 62.300 0.032 0.000 1.075 30 V CB -0.366 31.463 31.823 0.010 0.000 0.954 30 V HN 0.441 nan 8.190 nan 0.000 0.444 31 E N 2.446 122.624 120.200 -0.036 0.000 2.465 31 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 31 E C 0.052 176.478 176.600 -0.289 0.000 0.980 31 E CA 0.448 56.714 56.400 -0.224 0.000 0.927 31 E CB 0.343 29.839 29.700 -0.341 0.000 0.934 31 E HN 0.362 nan 8.360 nan 0.000 0.459 32 E N 3.918 123.917 120.200 -0.335 0.000 2.134 32 E HA 0.231 4.581 4.350 -0.000 0.000 0.278 32 E C -0.727 175.652 176.600 -0.369 0.000 0.959 32 E CA -0.356 55.953 56.400 -0.152 0.000 0.783 32 E CB 0.650 30.330 29.700 -0.033 0.000 1.095 32 E HN 0.361 nan 8.360 nan 0.000 0.399 33 F N 1.293 121.297 119.950 0.090 0.000 2.492 33 F HA 0.296 4.823 4.527 -0.000 0.000 0.327 33 F C 0.911 176.758 175.800 0.079 0.000 1.079 33 F CA -0.826 57.133 58.000 -0.068 0.000 0.967 33 F CB 1.481 40.230 39.000 -0.419 0.000 1.169 33 F HN 0.150 nan 8.300 nan 0.000 0.472 34 D N 0.616 121.145 120.400 0.215 0.000 2.326 34 D HA 0.175 4.815 4.640 -0.000 0.000 0.251 34 D C -0.975 175.399 176.300 0.124 0.000 1.023 34 D CA -0.444 53.647 54.000 0.151 0.000 0.966 34 D CB 1.180 42.031 40.800 0.085 0.000 1.156 34 D HN 0.379 nan 8.370 nan 0.000 0.494 35 D N -0.439 120.019 120.400 0.097 0.000 2.455 35 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 35 D C 1.486 177.805 176.300 0.032 0.000 1.138 35 D CA 0.678 54.716 54.000 0.063 0.000 0.877 35 D CB 0.824 41.654 40.800 0.051 0.000 1.187 35 D HN 0.667 nan 8.370 nan 0.000 0.451 36 G N 1.954 110.759 108.800 0.009 0.000 2.241 36 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 36 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 36 G C 0.289 175.175 174.900 -0.023 0.000 0.998 36 G CA -0.218 44.877 45.100 -0.009 0.000 0.621 36 G HN 0.539 nan 8.290 nan 0.000 0.519 37 E N 1.451 121.642 120.200 -0.016 0.000 2.376 37 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 37 E C 0.084 176.622 176.600 -0.104 0.000 1.009 37 E CA -0.054 56.328 56.400 -0.031 0.000 0.902 37 E CB 0.477 30.197 29.700 0.033 0.000 0.972 37 E HN 0.094 nan 8.360 nan 0.000 0.439 38 K N 2.580 122.909 120.400 -0.119 0.000 2.312 38 K HA 0.205 4.525 4.320 -0.000 0.000 0.287 38 K C -0.279 176.152 176.600 -0.280 0.000 1.062 38 K CA -0.291 55.887 56.287 -0.183 0.000 0.934 38 K CB 0.941 33.346 32.500 -0.158 0.000 1.027 38 K HN 0.324 nan 8.250 nan 0.000 0.478 39 V N 0.118 119.824 119.914 -0.347 0.000 2.735 39 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 39 V C -0.391 175.506 176.094 -0.328 0.000 1.061 39 V CA -1.099 60.940 62.300 -0.435 0.000 0.913 39 V CB 1.406 32.838 31.823 -0.652 0.000 1.005 39 V HN 0.721 nan 8.190 nan 0.000 0.428 40 H N 3.274 122.253 119.070 -0.152 0.000 2.548 40 H HA 0.624 5.180 4.556 -0.000 0.000 0.331 40 H C -0.867 174.412 175.328 -0.082 0.000 1.093 40 H CA -0.450 55.545 56.048 -0.089 0.000 1.367 40 H CB 1.659 31.404 29.762 -0.029 0.000 1.455 40 H HN 0.517 nan 8.280 nan 0.000 0.519 41 L N 3.818 125.078 121.223 0.061 0.000 2.265 41 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 41 L C -0.368 176.670 176.870 0.280 0.000 1.033 41 L CA -0.207 54.650 54.840 0.029 0.000 0.814 41 L CB 0.831 42.657 42.059 -0.388 0.000 1.203 41 L HN 0.515 nan 8.230 nan 0.000 0.423 42 K N 4.006 124.671 120.400 0.441 0.000 2.589 42 K HA 0.490 4.810 4.320 -0.000 0.000 0.253 42 K C -1.208 175.600 176.600 0.346 0.000 0.974 42 K CA -0.297 56.211 56.287 0.368 0.000 0.835 42 K CB 0.937 33.553 32.500 0.193 0.000 1.272 42 K HN 0.407 nan 8.250 nan 0.000 0.444 43 I N 2.882 123.547 120.570 0.158 0.000 2.648 43 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 43 I C 0.244 176.474 176.117 0.188 0.000 1.153 43 I CA 0.089 61.403 61.300 0.023 0.000 1.426 43 I CB 0.615 38.382 38.000 -0.389 0.000 1.381 43 I HN 0.596 nan 8.210 nan 0.000 0.571 44 D N 8.793 129.432 120.400 0.399 0.000 2.313 44 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 44 D C -1.787 174.595 176.300 0.137 0.000 1.142 44 D CA -2.084 52.017 54.000 0.169 0.000 0.847 44 D CB 1.865 42.692 40.800 0.045 0.000 1.082 44 D HN 0.181 nan 8.370 nan 0.000 0.480 45 P HA -0.084 nan 4.420 nan 0.000 0.219 45 P C 1.008 178.326 177.300 0.030 0.000 1.146 45 P CA 0.864 63.979 63.100 0.025 0.000 0.808 45 P CB 0.383 32.089 31.700 0.010 0.000 0.779 46 S N -1.435 114.287 115.700 0.036 0.000 2.489 46 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 46 S C 0.849 175.470 174.600 0.036 0.000 0.995 46 S CA 0.432 58.648 58.200 0.026 0.000 0.934 46 S CB -0.255 62.955 63.200 0.016 0.000 0.771 46 S HN -0.058 nan 8.310 nan 0.000 0.522 47 V N 3.447 123.402 119.914 0.069 0.000 2.333 47 V HA 0.231 4.351 4.120 -0.000 0.000 0.274 47 V C -1.836 174.346 176.094 0.146 0.000 1.028 47 V CA -1.599 60.754 62.300 0.088 0.000 0.851 47 V CB 1.248 33.077 31.823 0.010 0.000 1.000 47 V HN 0.103 nan 8.190 nan 0.000 0.456 48 P HA 0.002 nan 4.420 nan 0.000 0.215 48 P C 0.353 177.686 177.300 0.056 0.000 1.157 48 P CA 0.725 63.853 63.100 0.046 0.000 0.856 48 P CB 0.256 31.970 31.700 0.024 0.000 0.786 49 N N -0.929 117.828 118.700 0.094 0.000 2.445 49 N HA 0.362 5.102 4.740 -0.000 0.000 0.264 49 N C 1.198 176.817 175.510 0.182 0.000 1.227 49 N CA 0.858 53.967 53.050 0.098 0.000 0.963 49 N CB -0.405 38.128 38.487 0.076 0.000 1.188 49 N HN 0.136 nan 8.380 nan 0.000 0.491 50 G N 0.087 108.964 108.800 0.129 0.000 2.179 50 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 50 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 50 G C 0.104 175.085 174.900 0.136 0.000 1.010 50 G CA 0.205 45.412 45.100 0.179 0.000 0.736 50 G HN 0.539 nan 8.290 nan 0.000 0.513 51 R N -0.847 119.586 120.500 -0.110 0.000 2.577 51 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 51 R C 0.801 177.018 176.300 -0.137 0.000 1.084 51 R CA 0.084 55.921 56.100 -0.438 0.000 1.163 51 R CB 0.345 30.321 30.300 -0.540 0.000 1.100 51 R HN 0.398 nan 8.270 nan 0.000 0.547 52 F N -2.197 117.717 119.950 -0.059 0.000 2.611 52 F HA 0.354 4.881 4.527 -0.000 0.000 0.374 52 F C 0.403 176.257 175.800 0.090 0.000 1.110 52 F CA -1.336 56.722 58.000 0.096 0.000 1.090 52 F CB 0.199 39.314 39.000 0.191 0.000 1.388 52 F HN 0.279 nan 8.300 nan 0.000 0.501 53 H N 1.958 121.262 119.070 0.391 0.000 2.899 53 H HA 0.193 4.749 4.556 -0.000 0.000 0.303 53 H C -1.966 173.376 175.328 0.023 0.000 1.042 53 H CA -1.816 54.267 56.048 0.058 0.000 1.479 53 H CB 1.441 31.129 29.762 -0.123 0.000 1.493 53 H HN 0.273 nan 8.280 nan 0.000 0.534 54 P HA -0.174 nan 4.420 nan 0.000 0.221 54 P C 1.468 178.811 177.300 0.072 0.000 1.141 54 P CA 1.206 64.267 63.100 -0.065 0.000 0.794 54 P CB -0.030 31.555 31.700 -0.191 0.000 0.764 55 R N -1.189 119.358 120.500 0.077 0.000 2.189 55 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 55 R C 0.992 177.266 176.300 -0.043 0.000 1.092 55 R CA 0.997 57.036 56.100 -0.101 0.000 0.989 55 R CB -0.339 29.732 30.300 -0.382 0.000 0.876 55 R HN 0.139 nan 8.270 nan 0.000 0.457 56 F N 0.483 120.594 119.950 0.268 0.000 2.732 56 F HA 0.191 4.718 4.527 0.000 0.000 0.303 56 F C 0.096 176.006 175.800 0.184 0.000 1.110 56 F CA -0.862 57.229 58.000 0.151 0.000 1.355 56 F CB -0.326 38.690 39.000 0.027 0.000 1.081 56 F HN -0.204 nan 8.300 nan 0.000 0.565 57 D N 0.177 120.864 120.400 0.478 0.000 2.401 57 D HA 0.389 5.029 4.640 -0.000 0.000 0.254 57 D C 1.299 177.723 176.300 0.206 0.000 1.192 57 D CA 1.384 55.621 54.000 0.395 0.000 0.885 57 D CB 0.742 41.693 40.800 0.250 0.000 1.147 57 D HN 0.407 nan 8.370 nan 0.000 0.478 58 G N 2.650 111.543 108.800 0.156 0.000 2.218 58 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 58 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 58 G C 0.414 175.347 174.900 0.055 0.000 0.994 58 G CA -0.437 44.709 45.100 0.077 0.000 0.637 58 G HN 0.487 nan 8.290 nan 0.000 0.505 59 Q N 0.800 120.628 119.800 0.047 0.000 2.394 59 Q HA 0.481 4.821 4.340 -0.000 0.000 0.248 59 Q C -0.343 175.658 176.000 0.001 0.000 0.992 59 Q CA 0.755 56.558 55.803 -0.001 0.000 0.888 59 Q CB 0.958 29.653 28.738 -0.072 0.000 1.257 59 Q HN 0.250 nan 8.270 nan 0.000 0.462 60 T N 1.611 116.165 114.554 0.000 0.000 2.977 60 T HA 0.471 4.821 4.350 -0.000 0.000 0.346 60 T C 0.114 174.757 174.700 -0.094 0.000 1.140 60 T CA -0.585 61.516 62.100 0.001 0.000 1.040 60 T CB 0.973 69.887 68.868 0.077 0.000 1.046 60 T HN 0.638 nan 8.240 nan 0.000 0.494 61 G N 1.497 110.202 108.800 -0.157 0.000 2.568 61 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 61 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 61 G C -0.711 174.086 174.900 -0.171 0.000 1.347 61 G CA -0.572 44.424 45.100 -0.174 0.000 1.039 61 G HN 0.505 nan 8.290 nan 0.000 0.523 62 T N 0.173 114.637 114.554 -0.150 0.000 2.840 62 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 62 T C -0.122 174.510 174.700 -0.113 0.000 0.991 62 T CA -0.277 61.748 62.100 -0.125 0.000 0.964 62 T CB 1.617 70.433 68.868 -0.087 0.000 0.954 62 T HN 0.333 nan 8.240 nan 0.000 0.438 63 V N 4.116 123.959 119.914 -0.119 0.000 2.485 63 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 63 V C 0.802 176.896 176.094 -0.000 0.000 1.022 63 V CA 0.372 62.635 62.300 -0.063 0.000 1.067 63 V CB 0.344 32.127 31.823 -0.067 0.000 0.967 63 V HN 0.824 nan 8.190 nan 0.000 0.479 64 E N 3.666 123.879 120.200 0.022 0.000 2.995 64 E HA 0.441 4.791 4.350 -0.000 0.000 0.203 64 E C 0.495 177.121 176.600 0.044 0.000 0.980 64 E CA 0.512 56.925 56.400 0.022 0.000 1.172 64 E CB 1.052 30.749 29.700 -0.005 0.000 1.088 64 E HN 0.986 nan 8.360 nan 0.000 0.463 65 G N 1.483 110.335 108.800 0.087 0.000 2.343 65 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.465 65 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.465 65 G C -1.230 173.724 174.900 0.090 0.000 1.282 65 G CA -0.626 44.520 45.100 0.076 0.000 0.996 65 G HN 0.112 nan 8.290 nan 0.000 0.521 66 K N -1.257 119.148 120.400 0.009 0.000 2.508 66 K HA 0.793 5.113 4.320 -0.000 0.000 0.260 66 K C -0.779 175.781 176.600 -0.066 0.000 0.949 66 K CA -1.017 55.221 56.287 -0.081 0.000 0.834 66 K CB 2.514 34.838 32.500 -0.294 0.000 1.365 66 K HN 0.608 nan 8.250 nan 0.000 0.437 67 Q N 1.293 121.051 119.800 -0.070 0.000 2.454 67 Q HA 0.369 4.709 4.340 -0.000 0.000 0.255 67 Q C -0.008 175.961 176.000 -0.052 0.000 1.034 67 Q CA 0.371 56.151 55.803 -0.039 0.000 0.736 67 Q CB 1.035 29.769 28.738 -0.007 0.000 1.210 67 Q HN 0.996 nan 8.270 nan 0.000 0.500 68 G N 3.232 111.998 108.800 -0.058 0.000 2.523 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.271 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.271 68 G C 0.206 175.048 174.900 -0.096 0.000 1.146 68 G CA 0.265 45.333 45.100 -0.054 0.000 0.961 68 G HN 0.637 nan 8.290 nan 0.000 0.549 69 D N 1.618 121.970 120.400 -0.080 0.000 2.305 69 D HA 0.447 5.087 4.640 -0.000 0.000 0.206 69 D C 1.635 177.835 176.300 -0.166 0.000 0.974 69 D CA 1.134 55.069 54.000 -0.108 0.000 0.871 69 D CB -0.128 40.651 40.800 -0.035 0.000 0.947 69 D HN 0.840 nan 8.370 nan 0.000 0.516 70 A N -0.005 122.761 122.820 -0.091 0.000 2.332 70 A HA 0.390 4.710 4.320 -0.000 0.000 0.258 70 A C -0.640 176.863 177.584 -0.134 0.000 1.087 70 A CA -0.173 51.856 52.037 -0.014 0.000 0.802 70 A CB 0.203 19.244 19.000 0.068 0.000 1.042 70 A HN 0.004 nan 8.150 nan 0.000 0.489 71 Y N 0.050 120.396 120.300 0.075 0.000 2.419 71 Y HA 0.409 4.959 4.550 -0.000 0.000 0.328 71 Y C 0.571 176.481 175.900 0.016 0.000 1.162 71 Y CA -0.228 57.900 58.100 0.047 0.000 1.174 71 Y CB 1.660 40.142 38.460 0.036 0.000 1.228 71 Y HN 0.491 nan 8.280 nan 0.000 0.473 72 K N 2.365 122.866 120.400 0.169 0.000 2.334 72 K HA 0.482 4.802 4.320 -0.000 0.000 0.265 72 K C -1.487 175.137 176.600 0.041 0.000 1.039 72 K CA -0.462 55.868 56.287 0.072 0.000 0.920 72 K CB 1.232 33.756 32.500 0.040 0.000 1.160 72 K HN 0.318 nan 8.250 nan 0.000 0.451 73 V N 3.258 123.159 119.914 -0.021 0.000 2.384 73 V HA 0.128 4.248 4.120 -0.000 0.000 0.287 73 V C -0.464 175.548 176.094 -0.136 0.000 1.020 73 V CA -0.957 61.285 62.300 -0.097 0.000 0.850 73 V CB 1.554 33.278 31.823 -0.164 0.000 0.987 73 V HN 0.612 nan 8.190 nan 0.000 0.436 74 D N 5.178 125.505 120.400 -0.122 0.000 2.295 74 D HA 0.538 5.178 4.640 -0.000 0.000 0.248 74 D C 0.023 176.227 176.300 -0.160 0.000 1.154 74 D CA 0.177 54.099 54.000 -0.130 0.000 0.857 74 D CB 1.419 42.166 40.800 -0.089 0.000 1.117 74 D HN 0.579 nan 8.370 nan 0.000 0.468 75 I N -1.767 118.683 120.570 -0.200 0.000 3.264 75 I HA 0.703 4.873 4.170 -0.000 0.000 0.309 75 I C -0.889 175.130 176.117 -0.163 0.000 1.099 75 I CA -1.163 60.014 61.300 -0.205 0.000 0.989 75 I CB 1.959 39.772 38.000 -0.313 0.000 1.250 75 I HN -0.054 nan 8.210 nan 0.000 0.478 76 V N 2.017 121.856 119.914 -0.125 0.000 2.398 76 V HA 0.273 4.392 4.120 -0.000 0.000 0.282 76 V C -1.113 174.949 176.094 -0.052 0.000 1.014 76 V CA -0.211 62.041 62.300 -0.080 0.000 0.838 76 V CB 0.985 32.777 31.823 -0.052 0.000 1.018 76 V HN 0.744 nan 8.190 nan 0.000 0.432 77 D N 3.964 124.340 120.400 -0.039 0.000 2.393 77 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 77 D C 1.125 177.446 176.300 0.035 0.000 1.192 77 D CA 1.693 55.717 54.000 0.040 0.000 0.882 77 D CB 0.991 41.863 40.800 0.120 0.000 1.038 77 D HN 0.759 nan 8.370 nan 0.000 0.499 78 G N 3.818 112.636 108.800 0.031 0.000 3.879 78 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.318 78 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.318 78 G C 0.939 175.843 174.900 0.007 0.000 1.344 78 G CA 0.491 45.603 45.100 0.020 0.000 1.024 78 G HN 0.905 nan 8.290 nan 0.000 0.681 79 G N 0.165 108.968 108.800 0.005 0.000 3.146 79 G HA2 0.467 4.427 3.960 -0.000 0.000 0.238 79 G HA3 0.467 4.427 3.960 -0.000 0.000 0.238 79 G C 0.417 175.313 174.900 -0.007 0.000 1.022 79 G CA 1.072 46.170 45.100 -0.003 0.000 0.880 79 G HN 0.658 nan 8.290 nan 0.000 0.533 80 K N 1.708 122.105 120.400 -0.005 0.000 2.211 80 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 80 K C -0.477 176.105 176.600 -0.030 0.000 1.024 80 K CA -0.306 55.974 56.287 -0.011 0.000 0.887 80 K CB 0.863 33.364 32.500 0.001 0.000 1.084 80 K HN 0.146 nan 8.250 nan 0.000 0.463 81 E N 3.756 123.933 120.200 -0.038 0.000 2.290 81 E HA 0.105 4.455 4.350 -0.000 0.000 0.277 81 E C -0.788 175.767 176.600 -0.074 0.000 1.035 81 E CA 0.116 56.480 56.400 -0.060 0.000 0.873 81 E CB 1.194 30.864 29.700 -0.049 0.000 1.029 81 E HN 0.302 nan 8.360 nan 0.000 0.419 82 K N 1.456 121.781 120.400 -0.124 0.000 2.435 82 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 82 K C -0.982 175.513 176.600 -0.174 0.000 0.954 82 K CA -0.728 55.469 56.287 -0.151 0.000 0.820 82 K CB 2.296 34.660 32.500 -0.227 0.000 1.292 82 K HN 0.279 nan 8.250 nan 0.000 0.436 83 T N 2.180 116.655 114.554 -0.132 0.000 2.770 83 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 83 T C -0.194 174.440 174.700 -0.109 0.000 0.988 83 T CA -0.538 61.496 62.100 -0.109 0.000 0.957 83 T CB 0.298 69.133 68.868 -0.055 0.000 0.930 83 T HN 0.309 nan 8.240 nan 0.000 0.443 84 I N 4.129 124.615 120.570 -0.140 0.000 2.354 84 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 84 I C -0.177 175.940 176.117 -0.001 0.000 0.989 84 I CA -1.017 60.224 61.300 -0.098 0.000 1.188 84 I CB 1.291 39.147 38.000 -0.241 0.000 1.342 84 I HN 0.365 nan 8.210 nan 0.000 0.457 85 I N 7.474 128.086 120.570 0.070 0.000 2.337 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 85 I C -0.090 176.131 176.117 0.173 0.000 1.046 85 I CA -0.132 61.231 61.300 0.105 0.000 1.324 85 I CB 0.905 38.962 38.000 0.095 0.000 1.409 85 I HN 0.230 nan 8.210 nan 0.000 0.494 86 V N 6.737 126.773 119.914 0.203 0.000 2.851 86 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 86 V C 0.099 176.396 176.094 0.339 0.000 1.129 86 V CA -0.392 62.086 62.300 0.296 0.000 0.932 86 V CB 2.534 34.551 31.823 0.324 0.000 1.024 86 V HN 0.920 nan 8.190 nan 0.000 0.426 87 T N 3.634 118.406 114.554 0.363 0.000 2.849 87 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 87 T C 1.394 176.308 174.700 0.357 0.000 1.004 87 T CA 0.165 62.476 62.100 0.352 0.000 1.021 87 T CB 1.564 70.588 68.868 0.259 0.000 1.013 87 T HN 1.479 nan 8.240 nan 0.000 0.527 88 A N 1.202 124.259 122.820 0.394 0.000 2.024 88 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 88 A C 2.595 180.294 177.584 0.192 0.000 1.164 88 A CA 1.701 53.963 52.037 0.375 0.000 0.643 88 A CB -1.512 17.756 19.000 0.447 0.000 0.806 88 A HN 1.270 nan 8.150 nan 0.000 0.451 89 A N -1.222 121.620 122.820 0.036 0.000 2.024 89 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 89 A C 1.685 179.069 177.584 -0.334 0.000 1.164 89 A CA 1.532 53.449 52.037 -0.199 0.000 0.643 89 A CB -0.671 18.104 19.000 -0.375 0.000 0.806 89 A HN 0.696 nan 8.150 nan 0.000 0.451 90 H N -1.732 117.437 119.070 0.165 0.000 2.542 90 H HA 0.442 4.998 4.556 -0.000 0.000 0.283 90 H C -0.433 175.020 175.328 0.208 0.000 1.059 90 H CA -0.088 56.077 56.048 0.195 0.000 1.162 90 H CB 0.044 29.949 29.762 0.239 0.000 1.539 90 H HN 0.308 nan 8.280 nan 0.000 0.543 91 L N 1.388 122.715 121.223 0.173 0.000 2.354 91 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 91 L C -0.093 176.832 176.870 0.092 0.000 1.005 91 L CA -0.950 53.903 54.840 0.021 0.000 0.819 91 L CB 2.001 43.884 42.059 -0.294 0.000 1.311 91 L HN -0.143 nan 8.230 nan 0.000 0.423 92 R N 1.771 122.302 120.500 0.052 0.000 2.621 92 R HA 0.404 4.744 4.340 -0.000 0.000 0.284 92 R C -0.825 175.517 176.300 0.070 0.000 0.998 92 R CA -0.901 55.293 56.100 0.156 0.000 0.895 92 R CB 2.339 32.751 30.300 0.188 0.000 1.195 92 R HN 0.577 nan 8.270 nan 0.000 0.450 93 R N 1.465 122.080 120.500 0.192 0.000 2.537 93 R HA 0.033 4.373 4.340 -0.000 0.000 0.280 93 R C -0.191 176.081 176.300 -0.047 0.000 1.058 93 R CA 0.046 56.211 56.100 0.109 0.000 1.057 93 R CB 0.747 31.186 30.300 0.232 0.000 0.973 93 R HN 0.506 nan 8.270 nan 0.000 0.438 94 Q N 3.384 123.050 119.800 -0.224 0.000 2.286 94 Q HA 0.025 4.365 4.340 -0.000 0.000 0.267 94 Q C -0.880 175.089 176.000 -0.052 0.000 1.028 94 Q CA 0.316 55.954 55.803 -0.275 0.000 0.901 94 Q CB 0.482 28.987 28.738 -0.388 0.000 1.183 94 Q HN 0.754 nan 8.270 nan 0.000 0.392 95 E N 0.000 120.222 120.200 0.036 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.427 56.400 0.046 0.000 0.976 95 E CB 0.000 29.714 29.700 0.024 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440