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 1ktr_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPSS LPVSLGDQAS IScRSSQXXS IVHSNXGNTY LEWYLQKPGQ DATA SEQUENCE SPKLLIYKXX XXXXXXVSNR FSGVPDRFSG SGSGXXTDFT LKISRVEAED DATA SEQUENCE LGVYYcFQGS HXXXXXXXXX XXXXXXXXXX XXXXVPFTFG SGTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 2.383 122.964 120.570 0.018 0.000 2.371 2 I HA 0.243 4.413 4.170 0.001 0.000 0.290 2 I C -0.199 175.934 176.117 0.026 0.000 1.028 2 I CA -0.629 60.689 61.300 0.030 0.000 1.345 2 I CB 0.838 38.871 38.000 0.054 0.000 1.407 2 I HN 0.219 nan 8.210 nan 0.000 0.501 3 L N 7.961 129.206 121.223 0.036 0.000 2.282 3 L HA 0.449 4.790 4.340 0.001 0.000 0.288 3 L C -0.652 176.251 176.870 0.054 0.000 1.033 3 L CA -0.484 54.383 54.840 0.045 0.000 0.807 3 L CB 1.449 43.535 42.059 0.046 0.000 1.209 3 L HN 0.567 nan 8.230 nan 0.000 0.423 4 M N 4.692 124.328 119.600 0.060 0.000 2.080 4 M HA 0.285 4.765 4.480 0.001 0.000 0.350 4 M C -0.120 176.238 176.300 0.096 0.000 1.173 4 M CA -0.242 55.098 55.300 0.067 0.000 1.052 4 M CB 0.747 33.373 32.600 0.043 0.000 1.577 4 M HN 0.432 nan 8.290 nan 0.000 0.455 5 T N 3.636 118.250 114.554 0.101 0.000 2.753 5 T HA 0.360 4.710 4.350 0.001 0.000 0.297 5 T C 0.065 174.842 174.700 0.130 0.000 0.981 5 T CA -0.396 61.767 62.100 0.106 0.000 0.956 5 T CB 0.978 69.900 68.868 0.089 0.000 0.936 5 T HN 0.519 nan 8.240 nan 0.000 0.463 6 Q N 1.992 121.877 119.800 0.141 0.000 2.230 6 Q HA 0.556 4.897 4.340 0.001 0.000 0.253 6 Q C -0.768 175.316 176.000 0.140 0.000 0.919 6 Q CA -0.383 55.523 55.803 0.172 0.000 0.908 6 Q CB 1.015 29.868 28.738 0.191 0.000 1.245 6 Q HN 0.548 nan 8.270 nan 0.000 0.437 7 T N 5.101 119.744 114.554 0.148 0.000 3.071 7 T HA 0.454 4.805 4.350 0.001 0.000 0.311 7 T C -2.645 172.109 174.700 0.090 0.000 1.042 7 T CA -0.962 61.199 62.100 0.102 0.000 1.028 7 T CB 1.748 70.668 68.868 0.086 0.000 1.068 7 T HN 0.483 nan 8.240 nan 0.000 0.451 8 P HA 0.345 nan 4.420 nan 0.000 0.284 8 P C 0.676 178.010 177.300 0.056 0.000 1.287 8 P CA -0.643 62.488 63.100 0.051 0.000 0.824 8 P CB 1.183 32.901 31.700 0.031 0.000 1.180 9 S N -1.230 114.499 115.700 0.048 0.000 2.414 9 S HA 0.028 4.499 4.470 0.001 0.000 0.227 9 S C 1.042 175.662 174.600 0.034 0.000 1.022 9 S CA 0.403 58.630 58.200 0.044 0.000 0.958 9 S CB -0.465 62.761 63.200 0.043 0.000 0.797 9 S HN 0.524 nan 8.310 nan 0.000 0.493 10 S N 0.177 115.895 115.700 0.031 0.000 2.532 10 S HA 0.685 5.155 4.470 0.001 0.000 0.299 10 S C -1.216 173.396 174.600 0.020 0.000 1.105 10 S CA -0.835 57.381 58.200 0.027 0.000 1.018 10 S CB 1.294 64.508 63.200 0.024 0.000 1.021 10 S HN 0.459 nan 8.310 nan 0.000 0.483 11 L N 6.198 127.432 121.223 0.018 0.000 2.492 11 L HA 0.490 4.830 4.340 0.001 0.000 0.258 11 L C -2.738 174.135 176.870 0.004 0.000 1.028 11 L CA -1.964 52.878 54.840 0.003 0.000 0.900 11 L CB 2.103 44.152 42.059 -0.018 0.000 1.191 11 L HN 0.480 nan 8.230 nan 0.000 0.459 12 P HA 0.261 nan 4.420 nan 0.000 0.276 12 P C -1.210 176.088 177.300 -0.004 0.000 1.230 12 P CA -0.056 63.047 63.100 0.006 0.000 0.776 12 P CB 1.817 33.521 31.700 0.006 0.000 0.888 13 V N 2.483 122.396 119.914 -0.002 0.000 3.087 13 V HA 0.478 4.599 4.120 0.001 0.000 0.306 13 V C -0.942 175.148 176.094 -0.007 0.000 1.187 13 V CA -0.460 61.833 62.300 -0.012 0.000 0.999 13 V CB 2.576 34.385 31.823 -0.023 0.000 1.049 13 V HN 0.429 nan 8.190 nan 0.000 0.431 14 S N 4.667 120.359 115.700 -0.013 0.000 2.565 14 S HA 0.659 5.130 4.470 0.001 0.000 0.290 14 S C -0.374 174.218 174.600 -0.015 0.000 1.150 14 S CA -0.559 57.635 58.200 -0.010 0.000 1.058 14 S CB 1.389 64.582 63.200 -0.012 0.000 1.032 14 S HN 0.684 nan 8.310 nan 0.000 0.510 15 L N 1.983 123.201 121.223 -0.009 0.000 2.514 15 L HA 0.230 4.571 4.340 0.001 0.000 0.280 15 L C 1.607 178.464 176.870 -0.023 0.000 1.223 15 L CA 0.709 55.542 54.840 -0.013 0.000 0.864 15 L CB -0.316 41.740 42.059 -0.005 0.000 1.118 15 L HN 1.095 nan 8.230 nan 0.000 0.494 16 G N 1.706 110.486 108.800 -0.033 0.000 2.225 16 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 16 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 16 G C 0.061 174.931 174.900 -0.050 0.000 0.988 16 G CA 0.214 45.290 45.100 -0.041 0.000 0.625 16 G HN 0.667 nan 8.290 nan 0.000 0.527 17 D N 0.002 120.372 120.400 -0.050 0.000 2.433 17 D HA 0.538 5.178 4.640 0.001 0.000 0.255 17 D C 0.543 176.796 176.300 -0.079 0.000 1.226 17 D CA 0.030 53.996 54.000 -0.056 0.000 1.015 17 D CB 0.410 41.183 40.800 -0.046 0.000 1.091 17 D HN 0.283 nan 8.370 nan 0.000 0.527 18 Q N 0.059 119.811 119.800 -0.080 0.000 2.322 18 Q HA 0.621 4.962 4.340 0.001 0.000 0.265 18 Q C -1.600 174.335 176.000 -0.108 0.000 0.985 18 Q CA -0.858 54.883 55.803 -0.104 0.000 0.849 18 Q CB 1.452 30.134 28.738 -0.093 0.000 1.274 18 Q HN 0.515 nan 8.270 nan 0.000 0.449 19 A N 2.616 125.349 122.820 -0.144 0.000 2.325 19 A HA 0.689 5.010 4.320 0.001 0.000 0.333 19 A C -0.893 176.584 177.584 -0.178 0.000 1.155 19 A CA -0.491 51.453 52.037 -0.155 0.000 0.814 19 A CB 1.890 20.775 19.000 -0.191 0.000 1.206 19 A HN 0.551 nan 8.150 nan 0.000 0.482 20 S N 1.469 117.077 115.700 -0.153 0.000 2.733 20 S HA 0.616 5.087 4.470 0.001 0.000 0.294 20 S C -1.000 173.521 174.600 -0.131 0.000 1.149 20 S CA -0.460 57.650 58.200 -0.149 0.000 1.034 20 S CB 0.054 63.197 63.200 -0.096 0.000 1.015 20 S HN 0.524 nan 8.310 nan 0.000 0.486 21 I N 3.264 123.724 120.570 -0.185 0.000 2.441 21 I HA 0.470 4.641 4.170 0.001 0.000 0.295 21 I C 0.203 176.350 176.117 0.050 0.000 0.994 21 I CA -0.554 60.693 61.300 -0.088 0.000 1.144 21 I CB 2.217 40.123 38.000 -0.158 0.000 1.314 21 I HN 0.430 nan 8.210 nan 0.000 0.445 22 S N 3.749 119.558 115.700 0.181 0.000 2.578 22 S HA 0.592 5.062 4.470 0.001 0.000 0.301 22 S C -1.095 173.736 174.600 0.384 0.000 1.091 22 S CA -0.537 57.825 58.200 0.269 0.000 1.032 22 S CB 1.962 65.253 63.200 0.151 0.000 1.064 22 S HN 0.736 nan 8.310 nan 0.000 0.508 23 c N 2.899 121.744 118.600 0.408 0.000 2.686 23 c HA 0.780 5.350 4.570 0.001 0.000 0.318 23 c C -0.888 173.372 174.090 0.283 0.000 1.160 23 c CA -0.570 55.948 56.329 0.315 0.000 1.396 23 c CB 0.987 43.626 42.510 0.216 0.000 1.924 23 c HN 1.050 nan 8.230 nan 0.000 0.471 24 R N 3.245 123.865 120.500 0.200 0.000 2.575 24 R HA 0.679 5.019 4.340 0.001 0.000 0.293 24 R C -0.542 175.849 176.300 0.151 0.000 0.983 24 R CA -0.015 56.185 56.100 0.166 0.000 0.887 24 R CB 1.922 32.281 30.300 0.098 0.000 1.184 24 R HN 0.923 nan 8.270 nan 0.000 0.445 25 S N 1.621 117.425 115.700 0.174 0.000 2.541 25 S HA 0.113 4.584 4.470 0.001 0.000 0.283 25 S C 1.095 175.751 174.600 0.093 0.000 1.196 25 S CA -0.264 58.016 58.200 0.133 0.000 1.062 25 S CB 1.804 65.108 63.200 0.174 0.000 1.009 25 S HN 0.760 nan 8.310 nan 0.000 0.502 26 S N 1.293 117.035 115.700 0.070 0.000 2.440 26 S HA -0.098 4.372 4.470 0.001 0.000 0.238 26 S C 0.615 175.243 174.600 0.047 0.000 1.010 26 S CA 0.800 59.030 58.200 0.050 0.000 0.972 26 S CB -0.857 62.367 63.200 0.039 0.000 0.774 26 S HN 0.979 nan 8.310 nan 0.000 0.501 31 I N 1.807 122.514 120.570 0.229 0.000 3.816 31 I HA 0.540 4.710 4.170 0.001 0.000 0.334 31 I C -0.440 175.749 176.117 0.120 0.000 1.551 31 I CA -0.564 60.839 61.300 0.172 0.000 1.153 31 I CB 0.709 38.745 38.000 0.059 0.000 1.197 31 I HN 0.256 nan 8.210 nan 0.000 0.439 32 V N 3.272 123.291 119.914 0.175 0.000 2.439 32 V HA 0.106 4.227 4.120 0.001 0.000 0.271 32 V C 0.612 176.806 176.094 0.166 0.000 1.040 32 V CA -0.096 62.288 62.300 0.141 0.000 1.002 32 V CB 0.077 31.976 31.823 0.125 0.000 1.000 32 V HN 0.414 nan 8.190 nan 0.000 0.477 33 H N 3.989 123.087 119.070 0.047 0.000 2.607 33 H HA 0.105 4.661 4.556 0.001 0.000 0.367 33 H C 1.453 176.847 175.328 0.110 0.000 1.181 33 H CA 0.436 56.531 56.048 0.079 0.000 1.402 33 H CB 1.693 31.565 29.762 0.184 0.000 1.474 33 H HN 0.729 nan 8.280 nan 0.000 0.596 34 S N 2.663 118.288 115.700 -0.125 0.000 2.469 34 S HA -0.169 4.302 4.470 0.001 0.000 0.238 34 S C 0.804 175.535 174.600 0.218 0.000 0.998 34 S CA 0.605 58.828 58.200 0.039 0.000 0.957 34 S CB -0.436 62.724 63.200 -0.067 0.000 0.764 34 S HN 0.758 nan 8.310 nan 0.000 0.514 38 N N 0.942 119.608 118.700 -0.056 0.000 2.445 38 N HA 0.562 5.303 4.740 0.001 0.000 0.264 38 N C -0.811 174.531 175.510 -0.280 0.000 1.227 38 N CA 0.448 53.325 53.050 -0.289 0.000 0.963 38 N CB 1.286 39.354 38.487 -0.698 0.000 1.188 38 N HN -0.056 nan 8.380 nan 0.000 0.491 39 T N 1.864 116.199 114.554 -0.366 0.000 2.934 39 T HA 0.217 4.567 4.350 0.001 0.000 0.328 39 T C -0.347 174.125 174.700 -0.380 0.000 1.068 39 T CA -0.320 61.645 62.100 -0.225 0.000 1.018 39 T CB -0.282 68.555 68.868 -0.052 0.000 1.009 39 T HN 0.254 nan 8.240 nan 0.000 0.471 40 Y N 2.943 123.139 120.300 -0.173 0.000 3.028 40 Y HA 0.295 4.846 4.550 0.001 0.000 0.381 40 Y C 0.388 176.123 175.900 -0.274 0.000 1.139 40 Y CA -0.711 57.264 58.100 -0.207 0.000 2.013 40 Y CB -0.472 37.831 38.460 -0.262 0.000 2.146 40 Y HN 0.464 nan 8.280 nan 0.000 0.412 41 L N 1.635 122.698 121.223 -0.267 0.000 2.275 41 L HA 0.423 4.763 4.340 0.001 0.000 0.288 41 L C -0.483 176.235 176.870 -0.253 0.000 1.046 41 L CA -0.152 54.435 54.840 -0.422 0.000 0.805 41 L CB 0.818 42.367 42.059 -0.850 0.000 1.193 41 L HN 0.276 nan 8.230 nan 0.000 0.426 42 E N 3.534 123.610 120.200 -0.207 0.000 2.277 42 E HA 0.390 4.740 4.350 0.001 0.000 0.266 42 E C -1.846 174.563 176.600 -0.318 0.000 0.901 42 E CA -0.479 55.826 56.400 -0.159 0.000 0.782 42 E CB 1.577 31.241 29.700 -0.061 0.000 1.228 42 E HN 0.491 nan 8.360 nan 0.000 0.424 43 W N 1.468 122.681 121.300 -0.145 0.000 2.532 43 W HA 0.422 5.082 4.660 0.001 0.000 0.321 43 W C -0.984 175.406 176.519 -0.215 0.000 1.037 43 W CA -0.432 56.903 57.345 -0.017 0.000 1.220 43 W CB 1.011 30.517 29.460 0.077 0.000 1.361 43 W HN 0.448 nan 8.180 nan 0.000 0.468 44 Y N 3.071 123.602 120.300 0.384 0.000 2.485 44 Y HA 0.629 5.179 4.550 0.001 0.000 0.345 44 Y C -0.522 175.458 175.900 0.134 0.000 0.998 44 Y CA -1.341 56.879 58.100 0.200 0.000 1.059 44 Y CB 1.797 40.355 38.460 0.164 0.000 1.234 44 Y HN 0.163 nan 8.280 nan 0.000 0.461 45 L N 3.289 124.566 121.223 0.089 0.000 2.356 45 L HA 0.528 4.869 4.340 0.001 0.000 0.277 45 L C -1.117 175.706 176.870 -0.078 0.000 0.996 45 L CA -0.589 54.097 54.840 -0.257 0.000 0.822 45 L CB 1.776 43.545 42.059 -0.484 0.000 1.256 45 L HN 0.727 nan 8.230 nan 0.000 0.413 46 Q N 4.238 124.012 119.800 -0.043 0.000 2.327 46 Q HA 0.447 4.788 4.340 0.001 0.000 0.270 46 Q C -1.199 174.797 176.000 -0.007 0.000 1.022 46 Q CA -0.685 55.129 55.803 0.019 0.000 0.773 46 Q CB 1.359 30.168 28.738 0.118 0.000 1.251 46 Q HN 0.673 nan 8.270 nan 0.000 0.457 47 K N 4.329 124.722 120.400 -0.013 0.000 2.144 47 K HA 0.394 4.714 4.320 0.001 0.000 0.270 47 K C -2.304 174.302 176.600 0.009 0.000 1.005 47 K CA -1.820 54.466 56.287 -0.001 0.000 0.932 47 K CB 0.770 33.271 32.500 0.002 0.000 1.021 47 K HN 0.491 nan 8.250 nan 0.000 0.462 48 P HA -0.130 nan 4.420 nan 0.000 0.262 48 P C 0.530 177.834 177.300 0.006 0.000 1.182 48 P CA 0.856 63.965 63.100 0.015 0.000 0.761 48 P CB 0.511 32.222 31.700 0.018 0.000 0.795 49 G N 1.898 110.698 108.800 0.000 0.000 2.184 49 G HA2 -0.250 3.710 3.960 0.001 0.000 0.264 49 G HA3 -0.250 3.710 3.960 0.001 0.000 0.264 49 G C 0.137 175.029 174.900 -0.014 0.000 0.975 49 G CA 0.168 45.264 45.100 -0.007 0.000 0.642 49 G HN 0.631 nan 8.290 nan 0.000 0.536 50 Q N -0.248 119.544 119.800 -0.015 0.000 2.385 50 Q HA 0.701 5.042 4.340 0.001 0.000 0.262 50 Q C -0.029 175.947 176.000 -0.040 0.000 1.050 50 Q CA -0.498 55.292 55.803 -0.022 0.000 0.903 50 Q CB 1.485 30.215 28.738 -0.014 0.000 1.325 50 Q HN 0.247 nan 8.270 nan 0.000 0.485 51 S N 1.184 116.855 115.700 -0.048 0.000 2.652 51 S HA 0.421 4.892 4.470 0.001 0.000 0.270 51 S C -2.345 172.210 174.600 -0.075 0.000 1.243 51 S CA -1.048 57.104 58.200 -0.079 0.000 0.999 51 S CB 0.587 63.739 63.200 -0.080 0.000 0.973 51 S HN 0.332 nan 8.310 nan 0.000 0.544 52 P HA 0.299 nan 4.420 nan 0.000 0.271 52 P C -0.946 176.356 177.300 0.003 0.000 1.218 52 P CA -0.259 62.792 63.100 -0.082 0.000 0.780 52 P CB 0.417 31.954 31.700 -0.272 0.000 0.901 53 K N 1.658 122.123 120.400 0.108 0.000 2.324 53 K HA 0.439 4.759 4.320 0.001 0.000 0.253 53 K C -0.827 175.859 176.600 0.143 0.000 0.932 53 K CA -1.074 55.267 56.287 0.090 0.000 0.799 53 K CB 1.560 34.070 32.500 0.017 0.000 1.154 53 K HN 0.253 nan 8.250 nan 0.000 0.425 54 L N 4.070 125.268 121.223 -0.041 0.000 2.410 54 L HA 0.108 4.449 4.340 0.001 0.000 0.273 54 L C 0.012 176.745 176.870 -0.228 0.000 1.152 54 L CA 0.678 55.283 54.840 -0.391 0.000 0.855 54 L CB 0.181 41.854 42.059 -0.643 0.000 1.129 54 L HN 0.769 nan 8.230 nan 0.000 0.463 55 L N 4.838 125.945 121.223 -0.193 0.000 2.588 55 L HA 0.337 4.678 4.340 0.001 0.000 0.194 55 L C -0.182 176.740 176.870 0.086 0.000 1.070 55 L CA -0.097 54.708 54.840 -0.058 0.000 0.852 55 L CB 0.247 42.222 42.059 -0.140 0.000 1.199 55 L HN 0.410 nan 8.230 nan 0.000 0.486 56 I N -0.065 120.571 120.570 0.110 0.000 2.647 56 I HA 0.328 4.498 4.170 0.001 0.000 0.295 56 I C -1.168 175.052 176.117 0.171 0.000 1.078 56 I CA -0.636 60.772 61.300 0.179 0.000 1.048 56 I CB 1.816 39.986 38.000 0.283 0.000 1.239 56 I HN 0.020 nan 8.210 nan 0.000 0.421 57 Y N 3.020 123.321 120.300 0.003 0.000 2.581 57 Y HA 0.743 5.293 4.550 0.001 0.000 0.345 57 Y C -0.031 175.846 175.900 -0.038 0.000 1.036 57 Y CA -1.569 56.503 58.100 -0.047 0.000 1.042 57 Y CB 0.980 39.409 38.460 -0.053 0.000 1.289 57 Y HN 0.653 nan 8.280 nan 0.000 0.471 68 S N -1.013 114.668 115.700 -0.031 0.000 2.787 68 S HA 0.296 4.766 4.470 0.001 0.000 0.255 68 S C 0.149 174.669 174.600 -0.134 0.000 1.051 68 S CA -0.291 57.889 58.200 -0.032 0.000 1.124 68 S CB 0.082 63.276 63.200 -0.009 0.000 1.104 68 S HN 0.392 nan 8.310 nan 0.000 0.623 69 N N 3.195 121.693 118.700 -0.338 0.000 2.497 69 N HA 0.249 4.989 4.740 0.001 0.000 0.271 69 N C -0.450 174.853 175.510 -0.346 0.000 1.142 69 N CA 0.089 52.825 53.050 -0.524 0.000 0.965 69 N CB 0.629 38.368 38.487 -1.246 0.000 1.077 69 N HN 0.411 nan 8.380 nan 0.000 0.462 70 R N 1.576 122.022 120.500 -0.090 0.000 2.297 70 R HA 0.226 4.566 4.340 0.001 0.000 0.308 70 R C 0.092 176.555 176.300 0.271 0.000 1.029 70 R CA -0.668 55.489 56.100 0.094 0.000 0.929 70 R CB 0.673 31.022 30.300 0.083 0.000 1.046 70 R HN 0.391 nan 8.270 nan 0.000 0.461 71 F N 1.691 121.770 119.950 0.215 0.000 2.553 71 F HA -0.035 4.492 4.527 0.001 0.000 0.356 71 F C 0.866 176.733 175.800 0.112 0.000 1.142 71 F CA 0.037 58.172 58.000 0.224 0.000 1.322 71 F CB 0.906 39.960 39.000 0.089 0.000 1.126 71 F HN 0.371 nan 8.300 nan 0.000 0.599 72 S N 3.338 118.581 115.700 -0.761 0.000 2.555 72 S HA 0.373 4.843 4.470 0.001 0.000 0.293 72 S C 0.873 175.179 174.600 -0.492 0.000 1.248 72 S CA 0.989 58.846 58.200 -0.572 0.000 1.096 72 S CB -0.740 62.098 63.200 -0.604 0.000 0.881 72 S HN 1.403 nan 8.310 nan 0.000 0.498 73 G N 3.166 111.852 108.800 -0.191 0.000 2.253 73 G HA2 -0.212 3.748 3.960 0.001 0.000 0.209 73 G HA3 -0.212 3.748 3.960 0.001 0.000 0.209 73 G C -0.018 174.888 174.900 0.011 0.000 0.997 73 G CA -0.127 44.922 45.100 -0.085 0.000 0.640 73 G HN 0.878 nan 8.290 nan 0.000 0.496 74 V N 4.273 124.211 119.914 0.040 0.000 2.461 74 V HA 0.462 4.583 4.120 0.001 0.000 0.275 74 V C -0.995 175.192 176.094 0.155 0.000 1.047 74 V CA -1.146 61.215 62.300 0.101 0.000 0.955 74 V CB 1.161 33.035 31.823 0.086 0.000 0.988 74 V HN 0.334 nan 8.190 nan 0.000 0.471 75 P HA 0.118 nan 4.420 nan 0.000 0.271 75 P C -0.152 177.272 177.300 0.207 0.000 1.218 75 P CA -0.271 62.946 63.100 0.194 0.000 0.780 75 P CB 0.727 32.542 31.700 0.191 0.000 0.901 76 D N 1.707 122.168 120.400 0.101 0.000 2.368 76 D HA -0.095 4.545 4.640 0.001 0.000 0.250 76 D C 1.243 177.555 176.300 0.020 0.000 1.142 76 D CA 0.434 54.477 54.000 0.071 0.000 0.925 76 D CB -0.399 40.420 40.800 0.032 0.000 0.896 76 D HN 0.332 nan 8.370 nan 0.000 0.525 77 R N -0.491 119.997 120.500 -0.021 0.000 2.115 77 R HA 0.050 4.391 4.340 0.001 0.000 0.226 77 R C 0.098 176.229 176.300 -0.281 0.000 1.100 77 R CA 0.405 56.388 56.100 -0.196 0.000 0.980 77 R CB -0.182 29.921 30.300 -0.327 0.000 0.875 77 R HN 0.201 nan 8.270 nan 0.000 0.445 78 F N 0.624 120.564 119.950 -0.018 0.000 2.420 78 F HA 0.182 4.709 4.527 0.001 0.000 0.352 78 F C 0.505 176.274 175.800 -0.052 0.000 1.108 78 F CA -0.149 57.828 58.000 -0.038 0.000 1.162 78 F CB 1.497 40.506 39.000 0.015 0.000 1.118 78 F HN -0.217 nan 8.300 nan 0.000 0.510 79 S N 2.552 118.284 115.700 0.053 0.000 2.614 79 S HA 0.763 5.234 4.470 0.001 0.000 0.288 79 S C -0.452 174.125 174.600 -0.039 0.000 1.137 79 S CA -0.557 57.648 58.200 0.007 0.000 0.992 79 S CB 0.997 64.183 63.200 -0.023 0.000 1.026 79 S HN 0.896 nan 8.310 nan 0.000 0.486 80 G N 2.168 110.974 108.800 0.009 0.000 2.388 80 G HA2 0.680 4.641 3.960 0.001 0.000 0.330 80 G HA3 0.680 4.641 3.960 0.001 0.000 0.330 80 G C -0.404 174.561 174.900 0.109 0.000 1.142 80 G CA -0.290 44.846 45.100 0.060 0.000 0.908 80 G HN 1.276 nan 8.290 nan 0.000 0.473 81 S N -0.050 115.756 115.700 0.177 0.000 2.688 81 S HA 0.968 5.439 4.470 0.001 0.000 0.275 81 S C -0.070 174.696 174.600 0.277 0.000 1.175 81 S CA 0.085 58.384 58.200 0.164 0.000 0.818 81 S CB 1.677 64.924 63.200 0.078 0.000 1.157 81 S HN 2.523 nan 8.310 nan 0.000 0.482 82 G N -0.303 108.602 108.800 0.175 0.000 2.353 82 G HA2 0.457 4.418 3.960 0.001 0.000 0.424 82 G HA3 0.457 4.418 3.960 0.001 0.000 0.424 82 G C -0.718 174.164 174.900 -0.030 0.000 1.320 82 G CA 0.025 45.153 45.100 0.047 0.000 0.995 82 G HN 1.979 nan 8.290 nan 0.000 0.580 83 S N -1.204 114.230 115.700 -0.444 0.000 2.580 83 S HA 0.754 5.224 4.470 0.001 0.000 0.281 83 S C 0.397 174.794 174.600 -0.339 0.000 1.129 83 S CA 1.230 59.311 58.200 -0.198 0.000 0.862 83 S CB 0.861 64.015 63.200 -0.076 0.000 1.090 83 S HN 3.059 nan 8.310 nan 0.000 0.451 88 D N 0.701 120.685 120.400 -0.694 0.000 2.344 88 D HA 0.713 5.354 4.640 0.001 0.000 0.239 88 D C -1.294 174.431 176.300 -0.959 0.000 1.064 88 D CA -0.160 53.505 54.000 -0.558 0.000 0.829 88 D CB 0.919 41.546 40.800 -0.289 0.000 1.129 88 D HN 0.215 nan 8.370 nan 0.000 0.506 89 F N 0.640 120.672 119.950 0.136 0.000 2.588 89 F HA 0.604 5.131 4.527 0.001 0.000 0.310 89 F C 0.146 176.135 175.800 0.314 0.000 1.082 89 F CA -0.723 57.409 58.000 0.221 0.000 0.929 89 F CB 2.455 41.596 39.000 0.235 0.000 1.254 89 F HN -0.018 nan 8.300 nan 0.000 0.455 90 T N 2.880 117.712 114.554 0.463 0.000 2.916 90 T HA 0.583 4.933 4.350 0.001 0.000 0.298 90 T C -1.837 172.855 174.700 -0.012 0.000 1.031 90 T CA -0.484 61.753 62.100 0.228 0.000 0.993 90 T CB 1.942 70.859 68.868 0.081 0.000 1.045 90 T HN 0.475 nan 8.240 nan 0.000 0.454 91 L N 3.138 124.091 121.223 -0.450 0.000 2.333 91 L HA 0.675 5.016 4.340 0.001 0.000 0.280 91 L C -0.943 175.664 176.870 -0.438 0.000 1.004 91 L CA -0.253 54.108 54.840 -0.799 0.000 0.820 91 L CB 0.927 41.909 42.059 -1.795 0.000 1.247 91 L HN 0.490 nan 8.230 nan 0.000 0.416 92 K N 6.449 126.679 120.400 -0.282 0.000 2.345 92 K HA 0.606 4.927 4.320 0.001 0.000 0.255 92 K C -1.290 175.178 176.600 -0.220 0.000 0.934 92 K CA -0.487 55.671 56.287 -0.215 0.000 0.801 92 K CB 2.131 34.545 32.500 -0.144 0.000 1.137 92 K HN 0.551 nan 8.250 nan 0.000 0.424 93 I N 2.644 123.054 120.570 -0.267 0.000 2.390 93 I HA 0.123 4.294 4.170 0.001 0.000 0.283 93 I C 0.111 176.056 176.117 -0.287 0.000 1.016 93 I CA -0.624 60.452 61.300 -0.374 0.000 1.151 93 I CB 1.607 39.352 38.000 -0.426 0.000 1.293 93 I HN 0.570 nan 8.210 nan 0.000 0.458 94 S N 5.013 120.555 115.700 -0.263 0.000 2.586 94 S HA 0.552 5.022 4.470 0.001 0.000 0.274 94 S C 0.241 174.730 174.600 -0.185 0.000 1.281 94 S CA -0.748 57.343 58.200 -0.182 0.000 1.035 94 S CB 1.036 64.154 63.200 -0.137 0.000 0.962 94 S HN 0.700 nan 8.310 nan 0.000 0.512 95 R N 0.199 120.620 120.500 -0.131 0.000 2.974 95 R HA -0.100 4.241 4.340 0.001 0.000 0.258 95 R C -0.576 175.649 176.300 -0.126 0.000 0.892 95 R CA 0.292 56.327 56.100 -0.107 0.000 0.664 95 R CB -2.290 27.957 30.300 -0.089 0.000 1.478 95 R HN 0.548 nan 8.270 nan 0.000 0.498 96 V N 1.571 121.414 119.914 -0.118 0.000 2.763 96 V HA -0.028 4.093 4.120 0.001 0.000 0.306 96 V C 1.183 177.247 176.094 -0.050 0.000 1.059 96 V CA 0.655 62.894 62.300 -0.102 0.000 1.138 96 V CB 0.986 32.766 31.823 -0.071 0.000 0.940 96 V HN 0.434 nan 8.190 nan 0.000 0.489 97 E N 1.749 121.937 120.200 -0.019 0.000 2.320 97 E HA 0.615 4.966 4.350 0.001 0.000 0.264 97 E C 0.887 177.518 176.600 0.051 0.000 0.923 97 E CA -0.327 56.083 56.400 0.016 0.000 0.796 97 E CB 1.810 31.525 29.700 0.025 0.000 1.262 97 E HN 0.632 nan 8.360 nan 0.000 0.428 98 A N 1.156 124.004 122.820 0.047 0.000 1.978 98 A HA -0.230 4.090 4.320 0.001 0.000 0.220 98 A C 1.610 179.240 177.584 0.078 0.000 1.170 98 A CA 1.720 53.790 52.037 0.055 0.000 0.636 98 A CB -0.477 18.548 19.000 0.041 0.000 0.810 98 A HN 0.696 nan 8.150 nan 0.000 0.448 99 E N -0.161 120.093 120.200 0.090 0.000 2.268 99 E HA -0.143 4.207 4.350 0.001 0.000 0.195 99 E C 0.807 177.505 176.600 0.164 0.000 0.995 99 E CA 0.918 57.385 56.400 0.110 0.000 0.836 99 E CB -0.089 29.680 29.700 0.115 0.000 0.763 99 E HN 0.579 nan 8.360 nan 0.000 0.491 100 D N 0.140 120.667 120.400 0.211 0.000 2.323 100 D HA -0.042 4.598 4.640 0.001 0.000 0.209 100 D C 0.179 176.668 176.300 0.315 0.000 0.973 100 D CA 0.283 54.493 54.000 0.350 0.000 0.874 100 D CB 0.068 41.079 40.800 0.352 0.000 0.930 100 D HN 0.046 nan 8.370 nan 0.000 0.521 101 L N 0.687 122.027 121.223 0.194 0.000 2.499 101 L HA 0.369 4.710 4.340 0.001 0.000 0.273 101 L C 1.304 178.247 176.870 0.123 0.000 1.195 101 L CA 0.789 55.728 54.840 0.165 0.000 0.882 101 L CB 0.083 42.203 42.059 0.102 0.000 1.133 101 L HN 0.163 nan 8.230 nan 0.000 0.483 102 G N 2.230 111.110 108.800 0.133 0.000 2.351 102 G HA2 0.286 4.247 3.960 0.001 0.000 0.279 102 G HA3 0.286 4.247 3.960 0.001 0.000 0.279 102 G C -1.823 173.113 174.900 0.059 0.000 1.297 102 G CA -0.652 44.476 45.100 0.047 0.000 0.886 102 G HN 0.308 nan 8.290 nan 0.000 0.493 103 V N 0.809 120.710 119.914 -0.021 0.000 2.394 103 V HA 0.574 4.695 4.120 0.001 0.000 0.282 103 V C -0.858 175.146 176.094 -0.151 0.000 1.031 103 V CA -0.586 61.685 62.300 -0.048 0.000 0.881 103 V CB 0.891 32.657 31.823 -0.094 0.000 0.982 103 V HN 0.544 nan 8.190 nan 0.000 0.451 104 Y N 4.054 124.306 120.300 -0.081 0.000 2.323 104 Y HA 0.638 5.188 4.550 0.001 0.000 0.331 104 Y C -0.386 175.517 175.900 0.004 0.000 1.092 104 Y CA -0.479 57.678 58.100 0.096 0.000 1.150 104 Y CB 1.314 39.887 38.460 0.189 0.000 1.200 104 Y HN 0.530 nan 8.280 nan 0.000 0.472 105 Y N 1.220 121.820 120.300 0.499 0.000 2.442 105 Y HA 0.513 5.064 4.550 0.001 0.000 0.344 105 Y C -0.146 175.983 175.900 0.381 0.000 0.976 105 Y CA -1.427 56.928 58.100 0.425 0.000 1.040 105 Y CB 1.392 40.069 38.460 0.362 0.000 1.228 105 Y HN 0.734 nan 8.280 nan 0.000 0.451 106 c N 1.235 119.977 118.600 0.236 0.000 2.351 106 c HA 0.870 5.440 4.570 0.001 0.000 0.359 106 c C -0.708 173.414 174.090 0.054 0.000 1.193 106 c CA -1.206 54.917 56.329 -0.343 0.000 2.270 106 c CB 0.625 42.578 42.510 -0.927 0.000 2.369 106 c HN 0.803 nan 8.230 nan 0.000 0.553 107 F N 1.885 121.643 119.950 -0.319 0.000 2.628 107 F HA 0.583 5.111 4.527 0.001 0.000 0.309 107 F C -1.176 174.401 175.800 -0.371 0.000 1.108 107 F CA -0.443 57.344 58.000 -0.355 0.000 0.971 107 F CB 1.668 40.438 39.000 -0.383 0.000 1.279 107 F HN 0.845 nan 8.300 nan 0.000 0.441 108 Q N 3.530 122.695 119.800 -1.058 0.000 2.331 108 Q HA 0.677 5.017 4.340 0.001 0.000 0.267 108 Q C -0.605 174.666 176.000 -1.215 0.000 1.006 108 Q CA -0.608 54.708 55.803 -0.813 0.000 0.818 108 Q CB 1.818 30.299 28.738 -0.428 0.000 1.276 108 Q HN 0.901 nan 8.270 nan 0.000 0.450 109 G N 1.398 109.693 108.800 -0.842 0.000 4.144 109 G HA2 0.189 4.150 3.960 0.001 0.000 0.297 109 G HA3 0.189 4.150 3.960 0.001 0.000 0.297 109 G C 0.150 174.597 174.900 -0.755 0.000 1.090 109 G CA -0.220 44.172 45.100 -1.181 0.000 0.870 109 G HN 0.575 nan 8.290 nan 0.000 0.532 110 S N -0.081 115.436 115.700 -0.305 0.000 2.421 110 S HA 0.190 4.660 4.470 0.001 0.000 0.224 110 S C 0.791 175.239 174.600 -0.254 0.000 1.035 110 S CA 0.353 58.431 58.200 -0.203 0.000 0.953 110 S CB 0.128 63.151 63.200 -0.295 0.000 0.810 110 S HN 0.489 nan 8.310 nan 0.000 0.497 136 P HA 0.530 nan 4.420 nan 0.000 0.284 136 P C -0.836 176.359 177.300 -0.175 0.000 1.253 136 P CA -0.304 62.634 63.100 -0.270 0.000 0.800 136 P CB 0.673 32.288 31.700 -0.141 0.000 0.961 137 F N 1.054 120.936 119.950 -0.114 0.000 2.506 137 F HA 0.310 4.838 4.527 0.001 0.000 0.351 137 F C 1.556 177.172 175.800 -0.307 0.000 1.136 137 F CA 0.043 57.843 58.000 -0.332 0.000 1.298 137 F CB -0.186 38.612 39.000 -0.338 0.000 1.145 137 F HN 0.292 nan 8.300 nan 0.000 0.593 138 T N -0.414 113.947 114.554 -0.323 0.000 2.903 138 T HA 0.754 5.104 4.350 0.001 0.000 0.299 138 T C -0.941 173.626 174.700 -0.222 0.000 1.093 138 T CA -0.860 61.162 62.100 -0.130 0.000 1.002 138 T CB 1.410 70.266 68.868 -0.019 0.000 1.127 138 T HN 0.162 nan 8.240 nan 0.000 0.488 139 F N 0.366 120.380 119.950 0.107 0.000 2.497 139 F HA 0.735 5.262 4.527 0.001 0.000 0.331 139 F C 1.301 177.187 175.800 0.142 0.000 1.060 139 F CA -0.527 57.577 58.000 0.172 0.000 0.989 139 F CB 1.190 40.282 39.000 0.153 0.000 1.245 139 F HN 0.996 nan 8.300 nan 0.000 0.486 140 G N -0.385 108.657 108.800 0.403 0.000 2.580 140 G HA2 0.350 4.311 3.960 0.001 0.000 0.278 140 G HA3 0.350 4.311 3.960 0.001 0.000 0.278 140 G C 0.606 175.726 174.900 0.366 0.000 1.212 140 G CA -0.093 45.184 45.100 0.295 0.000 0.939 140 G HN 0.727 nan 8.290 nan 0.000 0.513 141 S N -1.180 114.671 115.700 0.252 0.000 2.481 141 S HA 0.373 4.843 4.470 0.001 0.000 0.231 141 S C 1.257 175.974 174.600 0.196 0.000 0.996 141 S CA 0.694 59.029 58.200 0.225 0.000 0.942 141 S CB -0.498 62.788 63.200 0.143 0.000 0.768 141 S HN 2.384 nan 8.310 nan 0.000 0.520 142 G N -0.684 108.173 108.800 0.095 0.000 2.617 142 G HA2 0.149 4.110 3.960 0.001 0.000 0.686 142 G HA3 0.149 4.110 3.960 0.001 0.000 0.686 142 G C -0.784 174.061 174.900 -0.092 0.000 1.214 142 G CA -0.582 44.358 45.100 -0.267 0.000 0.796 142 G HN 0.437 nan 8.290 nan 0.000 0.654 143 T N 1.000 115.503 114.554 -0.085 0.000 2.890 143 T HA 0.514 4.865 4.350 0.001 0.000 0.295 143 T C 0.017 174.756 174.700 0.065 0.000 0.993 143 T CA -0.587 61.537 62.100 0.039 0.000 0.979 143 T CB 1.608 70.541 68.868 0.109 0.000 0.967 143 T HN 0.761 nan 8.240 nan 0.000 0.441 144 K N 4.074 124.501 120.400 0.046 0.000 2.273 144 K HA 0.305 4.625 4.320 0.001 0.000 0.287 144 K C -0.369 176.285 176.600 0.091 0.000 1.089 144 K CA -0.623 55.704 56.287 0.066 0.000 0.909 144 K CB 0.031 32.554 32.500 0.039 0.000 1.123 144 K HN 0.391 nan 8.250 nan 0.000 0.473 145 L N 6.505 127.825 121.223 0.160 0.000 2.282 145 L HA 0.273 4.614 4.340 0.001 0.000 0.287 145 L C -0.627 176.311 176.870 0.112 0.000 1.075 145 L CA 0.102 55.023 54.840 0.135 0.000 0.839 145 L CB -0.032 42.166 42.059 0.231 0.000 1.219 145 L HN 0.906 nan 8.230 nan 0.000 0.434 146 E N 3.730 123.969 120.200 0.066 0.000 2.299 146 E HA 0.412 4.762 4.350 0.001 0.000 0.265 146 E C -0.717 175.905 176.600 0.037 0.000 0.911 146 E CA -1.101 55.330 56.400 0.053 0.000 0.789 146 E CB 2.460 32.185 29.700 0.042 0.000 1.246 146 E HN 0.376 nan 8.360 nan 0.000 0.427 147 I N 1.330 121.921 120.570 0.034 0.000 2.575 147 I HA 0.072 4.242 4.170 0.001 0.000 0.285 147 I C -0.253 175.873 176.117 0.016 0.000 1.085 147 I CA -0.011 61.303 61.300 0.023 0.000 1.403 147 I CB 0.522 38.536 38.000 0.023 0.000 1.409 147 I HN 0.439 nan 8.210 nan 0.000 0.557 148 K N 7.419 127.825 120.400 0.010 0.000 2.322 148 K HA 0.307 4.628 4.320 0.001 0.000 0.283 148 K C -0.154 176.450 176.600 0.008 0.000 1.042 148 K CA -0.335 55.956 56.287 0.007 0.000 0.958 148 K CB 0.711 33.212 32.500 0.002 0.000 0.984 148 K HN 0.554 nan 8.250 nan 0.000 0.473 149 R N 0.000 120.505 120.500 0.008 0.000 2.786 149 R HA 0.000 4.340 4.340 0.001 0.000 0.208 149 R CA 0.000 56.105 56.100 0.008 0.000 0.921 149 R CB 0.000 30.305 30.300 0.009 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535