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 2a6r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 K N 1.118 121.497 120.400 -0.035 0.000 2.270 2 K HA 0.548 4.868 4.320 -0.000 0.000 0.276 2 K C -1.066 175.504 176.600 -0.051 0.000 1.023 2 K CA -0.579 55.691 56.287 -0.028 0.000 0.955 2 K CB 1.007 33.497 32.500 -0.017 0.000 0.975 2 K HN 0.520 nan 8.250 nan 0.000 0.471 3 L N 5.009 126.210 121.223 -0.037 0.000 2.276 3 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 3 L C -1.097 175.740 176.870 -0.055 0.000 1.024 3 L CA -0.188 54.600 54.840 -0.087 0.000 0.826 3 L CB 0.483 42.524 42.059 -0.030 0.000 1.211 3 L HN 0.514 nan 8.230 nan 0.000 0.422 4 I N 4.673 125.165 120.570 -0.130 0.000 2.354 4 I HA 0.294 4.463 4.170 -0.000 0.000 0.292 4 I C -1.025 175.030 176.117 -0.104 0.000 0.989 4 I CA -0.416 60.860 61.300 -0.040 0.000 1.188 4 I CB 0.945 38.939 38.000 -0.010 0.000 1.342 4 I HN 0.567 nan 8.210 nan 0.000 0.457 5 W N 4.524 125.827 121.300 0.004 0.000 2.606 5 W HA 0.482 5.142 4.660 -0.000 0.000 0.332 5 W C 0.468 177.036 176.519 0.082 0.000 1.052 5 W CA -0.494 56.897 57.345 0.077 0.000 1.223 5 W CB 1.720 31.287 29.460 0.179 0.000 1.383 5 W HN 0.451 nan 8.180 nan 0.000 0.524 6 S N 0.414 116.315 115.700 0.335 0.000 2.652 6 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 6 S C 0.814 175.592 174.600 0.296 0.000 1.243 6 S CA -0.528 57.816 58.200 0.240 0.000 0.999 6 S CB 1.448 64.759 63.200 0.185 0.000 0.973 6 S HN 0.656 nan 8.310 nan 0.000 0.544 7 E N 0.889 121.217 120.200 0.213 0.000 2.085 7 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 7 E C 1.742 178.487 176.600 0.241 0.000 0.994 7 E CA 1.812 58.343 56.400 0.218 0.000 0.801 7 E CB -0.158 29.626 29.700 0.139 0.000 0.743 7 E HN 0.762 nan 8.360 nan 0.000 0.453 8 E N 0.253 120.567 120.200 0.189 0.000 2.051 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 8 E C 2.196 178.934 176.600 0.231 0.000 0.991 8 E CA 1.541 58.036 56.400 0.158 0.000 0.799 8 E CB -0.234 29.524 29.700 0.097 0.000 0.748 8 E HN 0.207 nan 8.360 nan 0.000 0.449 9 S N 0.208 116.094 115.700 0.310 0.000 2.402 9 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 9 S C 1.831 176.777 174.600 0.577 0.000 1.021 9 S CA 0.679 59.139 58.200 0.433 0.000 0.974 9 S CB -0.713 62.745 63.200 0.430 0.000 0.800 9 S HN 0.559 nan 8.310 nan 0.000 0.484 10 W N 2.345 123.846 121.300 0.336 0.000 2.418 10 W HA -0.105 4.555 4.660 -0.000 0.000 0.292 10 W C 1.585 178.153 176.519 0.082 0.000 1.213 10 W CA 1.575 58.979 57.345 0.098 0.000 1.283 10 W CB -0.410 29.052 29.460 0.003 0.000 1.119 10 W HN 0.436 nan 8.180 nan 0.000 0.542 11 D N 0.403 120.867 120.400 0.108 0.000 2.178 11 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 11 D C 1.658 177.920 176.300 -0.064 0.000 0.974 11 D CA 1.566 55.553 54.000 -0.022 0.000 0.841 11 D CB -0.205 40.631 40.800 0.060 0.000 0.953 11 D HN -0.036 nan 8.370 nan 0.000 0.478 12 D N -0.854 119.569 120.400 0.038 0.000 2.149 12 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 12 D C 1.581 177.884 176.300 0.004 0.000 0.972 12 D CA 0.608 54.610 54.000 0.004 0.000 0.835 12 D CB -0.287 40.613 40.800 0.165 0.000 0.966 12 D HN 0.333 nan 8.370 nan 0.000 0.476 13 Y N 1.650 121.905 120.300 -0.075 0.000 2.242 13 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 13 Y C 2.177 177.869 175.900 -0.347 0.000 1.137 13 Y CA 0.963 58.983 58.100 -0.133 0.000 1.181 13 Y CB -0.372 37.770 38.460 -0.531 0.000 0.989 13 Y HN -0.106 nan 8.280 nan 0.000 0.527 14 L N -1.407 119.495 121.223 -0.535 0.000 2.093 14 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 14 L C 2.278 178.959 176.870 -0.316 0.000 1.085 14 L CA 1.491 56.015 54.840 -0.526 0.000 0.755 14 L CB -0.844 40.939 42.059 -0.460 0.000 0.904 14 L HN 0.277 nan 8.230 nan 0.000 0.435 15 Y N -0.119 119.951 120.300 -0.384 0.000 2.097 15 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 15 Y C 2.185 177.870 175.900 -0.358 0.000 1.152 15 Y CA 1.364 59.220 58.100 -0.407 0.000 1.136 15 Y CB -0.735 37.379 38.460 -0.577 0.000 0.975 15 Y HN 0.072 nan 8.280 nan 0.000 0.498 16 W N 0.741 121.840 121.300 -0.337 0.000 2.342 16 W HA -0.236 4.424 4.660 -0.000 0.000 0.297 16 W C 2.517 178.774 176.519 -0.438 0.000 1.213 16 W CA 1.193 58.289 57.345 -0.415 0.000 1.251 16 W CB -0.382 28.929 29.460 -0.247 0.000 1.136 16 W HN 0.135 nan 8.180 nan 0.000 0.526 17 Q N 0.050 119.689 119.800 -0.268 0.000 2.291 17 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 17 Q C 1.484 177.344 176.000 -0.233 0.000 0.976 17 Q CA 1.319 56.941 55.803 -0.302 0.000 0.875 17 Q CB -0.124 28.369 28.738 -0.409 0.000 0.927 17 Q HN 0.486 nan 8.270 nan 0.000 0.450 18 E N -1.358 118.679 120.200 -0.272 0.000 2.452 18 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 18 E C 1.178 177.610 176.600 -0.280 0.000 1.022 18 E CA 0.557 56.815 56.400 -0.236 0.000 0.890 18 E CB 0.636 30.212 29.700 -0.206 0.000 0.918 18 E HN 0.159 nan 8.360 nan 0.000 0.496 19 T N 0.189 114.513 114.554 -0.384 0.000 3.146 19 T HA 0.001 4.351 4.350 -0.000 0.000 0.235 19 T C 0.030 174.660 174.700 -0.117 0.000 0.985 19 T CA 0.483 62.372 62.100 -0.351 0.000 1.265 19 T CB 0.163 68.612 68.868 -0.697 0.000 0.946 19 T HN -0.041 nan 8.240 nan 0.000 0.418 20 D N 0.305 120.692 120.400 -0.022 0.000 2.479 20 D HA 0.301 4.941 4.640 -0.000 0.000 0.246 20 D C 0.661 176.925 176.300 -0.060 0.000 1.336 20 D CA -0.389 53.597 54.000 -0.023 0.000 0.967 20 D CB 0.901 41.703 40.800 0.004 0.000 1.275 20 D HN -0.269 nan 8.370 nan 0.000 0.577 21 K N 2.219 122.576 120.400 -0.072 0.000 2.218 21 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 21 K C 1.562 178.115 176.600 -0.079 0.000 1.046 21 K CA 0.861 57.100 56.287 -0.080 0.000 0.933 21 K CB 0.001 32.462 32.500 -0.065 0.000 0.728 21 K HN 0.516 nan 8.250 nan 0.000 0.454 22 R N 0.275 120.727 120.500 -0.081 0.000 2.092 22 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 22 R C 2.240 178.462 176.300 -0.131 0.000 1.119 22 R CA 0.892 56.941 56.100 -0.086 0.000 0.970 22 R CB -0.210 30.045 30.300 -0.075 0.000 0.864 22 R HN 0.087 nan 8.270 nan 0.000 0.440 23 I N 0.416 120.858 120.570 -0.214 0.000 2.353 23 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 23 I C 2.320 178.281 176.117 -0.260 0.000 1.119 23 I CA 1.094 62.165 61.300 -0.381 0.000 1.417 23 I CB -0.860 36.625 38.000 -0.858 0.000 1.078 23 I HN -0.041 nan 8.210 nan 0.000 0.421 24 V N 1.262 121.086 119.914 -0.150 0.000 2.287 24 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 24 V C 2.632 178.760 176.094 0.056 0.000 1.053 24 V CA 1.579 63.861 62.300 -0.029 0.000 1.027 24 V CB -0.686 31.063 31.823 -0.124 0.000 0.646 24 V HN 0.326 nan 8.190 nan 0.000 0.447 25 K N 0.269 120.666 120.400 -0.005 0.000 2.063 25 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 25 K C 2.108 178.714 176.600 0.009 0.000 1.048 25 K CA 1.194 57.488 56.287 0.012 0.000 0.928 25 K CB -0.483 32.009 32.500 -0.014 0.000 0.713 25 K HN 0.396 nan 8.250 nan 0.000 0.442 26 K N 0.896 121.277 120.400 -0.031 0.000 2.057 26 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 26 K C 2.348 178.943 176.600 -0.008 0.000 1.049 26 K CA 0.975 57.240 56.287 -0.037 0.000 0.931 26 K CB -0.509 31.940 32.500 -0.084 0.000 0.714 26 K HN 0.218 nan 8.250 nan 0.000 0.440 27 I N 1.893 122.477 120.570 0.024 0.000 2.226 27 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 27 I C 1.735 177.902 176.117 0.083 0.000 1.100 27 I CA 1.036 62.386 61.300 0.083 0.000 1.374 27 I CB -0.411 37.728 38.000 0.231 0.000 1.057 27 I HN 0.147 nan 8.210 nan 0.000 0.413 28 N N 0.763 119.540 118.700 0.128 0.000 2.166 28 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 28 N C 1.732 177.261 175.510 0.030 0.000 1.019 28 N CA 1.262 54.373 53.050 0.101 0.000 0.856 28 N CB -0.365 38.202 38.487 0.134 0.000 0.993 28 N HN 0.475 nan 8.380 nan 0.000 0.426 29 E N 0.802 121.013 120.200 0.018 0.000 2.077 29 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 29 E C 1.870 178.451 176.600 -0.031 0.000 0.989 29 E CA 0.653 57.048 56.400 -0.007 0.000 0.800 29 E CB -0.010 29.686 29.700 -0.007 0.000 0.746 29 E HN 0.277 nan 8.360 nan 0.000 0.452 30 L N 0.475 121.676 121.223 -0.036 0.000 2.109 30 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 30 L C 2.487 179.272 176.870 -0.141 0.000 1.086 30 L CA 0.656 55.455 54.840 -0.069 0.000 0.760 30 L CB -0.250 41.781 42.059 -0.045 0.000 0.910 30 L HN 0.238 nan 8.230 nan 0.000 0.437 31 I N -0.059 120.430 120.570 -0.136 0.000 2.202 31 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 31 I C 2.691 178.707 176.117 -0.167 0.000 1.091 31 I CA 1.274 62.454 61.300 -0.200 0.000 1.368 31 I CB -0.245 37.662 38.000 -0.154 0.000 1.058 31 I HN 0.225 nan 8.210 nan 0.000 0.410 32 K N 0.944 121.285 120.400 -0.098 0.000 2.032 32 K HA -0.295 4.024 4.320 -0.000 0.000 0.209 32 K C 1.782 178.324 176.600 -0.097 0.000 1.048 32 K CA 2.366 58.607 56.287 -0.077 0.000 0.927 32 K CB -0.143 32.333 32.500 -0.040 0.000 0.712 32 K HN 0.191 nan 8.250 nan 0.000 0.441 33 D N -0.833 119.508 120.400 -0.099 0.000 2.178 33 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 33 D C 1.394 177.604 176.300 -0.149 0.000 0.974 33 D CA 1.366 55.307 54.000 -0.098 0.000 0.841 33 D CB 0.090 40.847 40.800 -0.072 0.000 0.953 33 D HN 0.188 nan 8.370 nan 0.000 0.478 34 T N -0.358 114.059 114.554 -0.228 0.000 2.867 34 T HA -0.079 4.270 4.350 -0.000 0.000 0.268 34 T C 1.925 176.441 174.700 -0.307 0.000 1.057 34 T CA 0.736 62.626 62.100 -0.351 0.000 1.136 34 T CB -0.129 68.377 68.868 -0.603 0.000 0.874 34 T HN 0.174 nan 8.240 nan 0.000 0.466 35 R N 0.647 121.007 120.500 -0.233 0.000 2.096 35 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 35 R C 2.636 178.852 176.300 -0.141 0.000 1.139 35 R CA 1.496 57.489 56.100 -0.178 0.000 0.952 35 R CB -0.233 29.991 30.300 -0.126 0.000 0.854 35 R HN 0.324 nan 8.270 nan 0.000 0.436 36 R N 0.713 121.143 120.500 -0.118 0.000 2.089 36 R HA -0.078 4.262 4.340 -0.000 0.000 0.222 36 R C 0.329 176.577 176.300 -0.087 0.000 1.151 36 R CA 1.904 57.955 56.100 -0.083 0.000 0.908 36 R CB -0.285 29.978 30.300 -0.062 0.000 0.813 36 R HN 0.231 nan 8.270 nan 0.000 0.440 37 T N -0.946 113.551 114.554 -0.094 0.000 3.029 37 T HA 0.349 4.699 4.350 -0.000 0.000 0.346 37 T C -2.247 172.344 174.700 -0.181 0.000 1.211 37 T CA -2.008 60.044 62.100 -0.080 0.000 1.009 37 T CB 1.593 70.445 68.868 -0.026 0.000 1.084 37 T HN 0.114 nan 8.240 nan 0.000 0.536 38 P HA -0.083 nan 4.420 nan 0.000 0.217 38 P C 0.239 176.961 177.300 -0.963 0.000 1.151 38 P CA 1.176 63.837 63.100 -0.732 0.000 0.849 38 P CB -0.089 31.026 31.700 -0.975 0.000 0.787 39 F N -1.657 118.106 119.950 -0.312 0.000 2.764 39 F HA 0.347 4.874 4.527 -0.000 0.000 0.310 39 F C 0.561 176.289 175.800 -0.120 0.000 1.124 39 F CA -0.337 57.344 58.000 -0.532 0.000 1.252 39 F CB 0.164 38.567 39.000 -0.994 0.000 1.010 39 F HN -0.196 nan 8.300 nan 0.000 0.518 40 E N -0.557 119.686 120.200 0.072 0.000 2.413 40 E HA 0.676 5.026 4.350 -0.000 0.000 0.277 40 E C 0.082 176.718 176.600 0.061 0.000 0.958 40 E CA -0.762 55.703 56.400 0.109 0.000 0.779 40 E CB 2.606 32.360 29.700 0.090 0.000 1.278 40 E HN 0.136 nan 8.360 nan 0.000 0.456 41 G N 1.295 110.138 108.800 0.071 0.000 2.378 41 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.198 41 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.198 41 G C -1.105 173.825 174.900 0.050 0.000 1.223 41 G CA -0.921 44.203 45.100 0.042 0.000 1.088 41 G HN 0.377 nan 8.290 nan 0.000 0.530 42 K N 0.817 121.233 120.400 0.027 0.000 2.485 42 K HA 0.388 4.708 4.320 -0.000 0.000 0.277 42 K C 1.409 178.039 176.600 0.049 0.000 0.990 42 K CA 1.141 57.444 56.287 0.028 0.000 0.994 42 K CB 0.439 32.943 32.500 0.006 0.000 0.906 42 K HN 2.295 nan 8.250 nan 0.000 0.488 43 G N 1.764 110.595 108.800 0.051 0.000 2.199 43 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 43 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 43 G C -0.337 174.617 174.900 0.091 0.000 0.982 43 G CA 0.236 45.377 45.100 0.068 0.000 0.632 43 G HN 0.625 nan 8.290 nan 0.000 0.529 44 K N -0.797 119.663 120.400 0.099 0.000 4.326 44 K HA -0.134 4.185 4.320 -0.000 0.000 0.299 44 K C -2.390 174.311 176.600 0.170 0.000 1.005 44 K CA 0.537 56.893 56.287 0.115 0.000 0.935 44 K CB -1.147 31.398 32.500 0.075 0.000 1.551 44 K HN 0.484 nan 8.250 nan 0.000 0.438 45 P HA -0.092 nan 4.420 nan 0.000 0.266 45 P C -0.610 176.922 177.300 0.387 0.000 1.193 45 P CA 0.577 63.955 63.100 0.464 0.000 0.770 45 P CB 0.527 32.583 31.700 0.593 0.000 0.836 46 E N 1.405 121.702 120.200 0.162 0.000 2.400 46 E HA 0.393 4.743 4.350 -0.000 0.000 0.285 46 E C -3.271 172.825 176.600 -0.840 0.000 1.005 46 E CA -2.257 53.898 56.400 -0.409 0.000 0.816 46 E CB 0.829 30.429 29.700 -0.168 0.000 1.220 46 E HN 0.042 nan 8.360 nan 0.000 0.426 47 P HA 0.113 nan 4.420 nan 0.000 0.270 47 P C -0.685 176.361 177.300 -0.423 0.000 1.223 47 P CA -0.095 62.406 63.100 -0.999 0.000 0.785 47 P CB 0.502 31.758 31.700 -0.740 0.000 0.923 48 L N 1.726 122.809 121.223 -0.234 0.000 2.330 48 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 48 L C 1.597 178.460 176.870 -0.011 0.000 1.013 48 L CA -0.774 54.027 54.840 -0.065 0.000 0.816 48 L CB 1.377 43.461 42.059 0.041 0.000 1.287 48 L HN 0.374 nan 8.230 nan 0.000 0.435 49 K N -0.060 120.373 120.400 0.055 0.000 1.991 49 K HA -0.118 4.201 4.320 -0.000 0.000 0.212 49 K C 0.073 176.698 176.600 0.042 0.000 1.049 49 K CA 1.359 57.678 56.287 0.053 0.000 0.932 49 K CB -0.178 32.391 32.500 0.114 0.000 0.717 49 K HN 0.462 nan 8.250 nan 0.000 0.441 50 H N 1.742 120.804 119.070 -0.012 0.000 3.232 50 H HA 0.078 4.634 4.556 -0.000 0.000 0.254 50 H C -0.460 174.848 175.328 -0.033 0.000 1.213 50 H CA -0.097 55.944 56.048 -0.012 0.000 1.503 50 H CB -0.519 29.253 29.762 0.016 0.000 1.563 50 H HN 0.107 nan 8.280 nan 0.000 0.490 51 N N 5.068 123.764 118.700 -0.007 0.000 2.807 51 N HA 0.013 4.753 4.740 -0.000 0.000 0.259 51 N C 0.923 176.351 175.510 -0.137 0.000 1.149 51 N CA -0.049 52.958 53.050 -0.071 0.000 1.042 51 N CB 0.675 39.123 38.487 -0.065 0.000 1.367 51 N HN 0.595 nan 8.380 nan 0.000 0.516 52 L N -0.285 120.791 121.223 -0.245 0.000 2.265 52 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 52 L C 1.547 178.233 176.870 -0.307 0.000 1.117 52 L CA 1.073 55.740 54.840 -0.287 0.000 0.782 52 L CB 0.003 41.809 42.059 -0.422 0.000 0.914 52 L HN 0.427 nan 8.230 nan 0.000 0.441 53 S N -2.144 113.346 115.700 -0.350 0.000 1.984 53 S HA 0.154 4.624 4.470 -0.000 0.000 0.220 53 S C 0.359 174.881 174.600 -0.130 0.000 0.849 53 S CA 0.301 58.373 58.200 -0.214 0.000 1.653 53 S CB 0.229 63.301 63.200 -0.213 0.000 1.163 53 S HN 0.370 nan 8.310 nan 0.000 0.522 54 G N 1.554 110.253 108.800 -0.168 0.000 2.423 54 G HA2 0.073 4.033 3.960 -0.000 0.000 0.234 54 G HA3 0.073 4.033 3.960 -0.000 0.000 0.234 54 G C -0.589 174.477 174.900 0.276 0.000 2.480 54 G CA -0.727 44.410 45.100 0.061 0.000 0.953 54 G HN 0.344 nan 8.290 nan 0.000 0.575 55 F N -0.211 119.805 119.950 0.109 0.000 2.379 55 F HA 0.724 5.251 4.527 -0.000 0.000 0.332 55 F C 0.673 176.492 175.800 0.032 0.000 1.096 55 F CA -1.023 57.026 58.000 0.082 0.000 1.105 55 F CB 1.206 40.217 39.000 0.018 0.000 1.189 55 F HN 0.249 nan 8.300 nan 0.000 0.515 56 W N 0.834 122.032 121.300 -0.171 0.000 2.804 56 W HA 0.592 5.252 4.660 -0.000 0.000 0.352 56 W C -0.484 175.713 176.519 -0.537 0.000 1.153 56 W CA -0.502 56.619 57.345 -0.374 0.000 1.119 56 W CB 1.628 30.750 29.460 -0.562 0.000 1.448 56 W HN 0.222 nan 8.180 nan 0.000 0.600 57 S N 0.481 116.117 115.700 -0.106 0.000 2.550 57 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 57 S C -1.341 173.350 174.600 0.151 0.000 1.145 57 S CA -0.835 57.353 58.200 -0.020 0.000 0.852 57 S CB 0.985 64.177 63.200 -0.013 0.000 1.119 57 S HN 0.454 nan 8.310 nan 0.000 0.465 58 R N 1.504 122.122 120.500 0.197 0.000 2.673 58 R HA 0.423 4.763 4.340 -0.000 0.000 0.281 58 R C -0.819 175.551 176.300 0.117 0.000 0.991 58 R CA -0.961 55.251 56.100 0.186 0.000 0.896 58 R CB 1.891 32.330 30.300 0.231 0.000 1.201 58 R HN 0.680 nan 8.270 nan 0.000 0.457 59 R N 2.933 123.482 120.500 0.082 0.000 2.370 59 R HA 0.123 4.463 4.340 -0.000 0.000 0.309 59 R C 0.414 176.742 176.300 0.046 0.000 1.059 59 R CA 0.173 56.306 56.100 0.054 0.000 0.981 59 R CB 0.384 30.704 30.300 0.032 0.000 0.972 59 R HN 0.664 nan 8.270 nan 0.000 0.437 60 I N 1.795 122.396 120.570 0.051 0.000 2.368 60 I HA -0.017 4.153 4.170 -0.000 0.000 0.238 60 I C 0.844 176.956 176.117 -0.008 0.000 1.076 60 I CA 0.730 62.041 61.300 0.018 0.000 1.397 60 I CB 0.313 38.327 38.000 0.023 0.000 1.141 60 I HN 0.571 nan 8.210 nan 0.000 0.430 61 T N 0.988 115.557 114.554 0.024 0.000 3.509 61 T HA 0.201 4.551 4.350 -0.000 0.000 0.330 61 T C 0.045 174.758 174.700 0.023 0.000 0.851 61 T CA -0.165 61.945 62.100 0.015 0.000 1.057 61 T CB 0.096 68.962 68.868 -0.003 0.000 1.023 61 T HN 0.659 nan 8.240 nan 0.000 0.470 62 E N 2.627 122.818 120.200 -0.014 0.000 3.668 62 E HA -0.382 3.968 4.350 -0.000 0.000 0.379 62 E C 0.558 177.077 176.600 -0.135 0.000 1.449 62 E CA 2.198 58.564 56.400 -0.056 0.000 1.618 62 E CB -1.431 28.241 29.700 -0.048 0.000 1.529 62 E HN 0.589 nan 8.360 nan 0.000 0.352 63 E N 1.481 121.538 120.200 -0.238 0.000 2.077 63 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 63 E C 0.837 177.145 176.600 -0.486 0.000 0.989 63 E CA 1.376 57.454 56.400 -0.536 0.000 0.800 63 E CB -0.366 28.959 29.700 -0.625 0.000 0.746 63 E HN 0.471 nan 8.360 nan 0.000 0.452 64 H N 1.189 120.268 119.070 0.014 0.000 2.690 64 H HA 0.337 4.893 4.556 -0.000 0.000 0.314 64 H C 0.373 175.755 175.328 0.089 0.000 1.069 64 H CA 0.285 56.418 56.048 0.142 0.000 1.436 64 H CB 0.677 30.573 29.762 0.223 0.000 1.462 64 H HN -0.066 nan 8.280 nan 0.000 0.511 65 R N 1.699 122.347 120.500 0.246 0.000 2.807 65 R HA 0.326 4.666 4.340 -0.000 0.000 0.276 65 R C -0.755 175.651 176.300 0.176 0.000 0.979 65 R CA -1.295 54.902 56.100 0.163 0.000 0.928 65 R CB 2.190 32.557 30.300 0.112 0.000 1.191 65 R HN 0.260 nan 8.270 nan 0.000 0.471 66 L N 2.934 124.246 121.223 0.148 0.000 2.272 66 L HA 0.317 4.656 4.340 -0.000 0.000 0.284 66 L C -1.081 175.882 176.870 0.155 0.000 1.045 66 L CA -0.334 54.596 54.840 0.150 0.000 0.842 66 L CB 1.297 43.435 42.059 0.131 0.000 1.224 66 L HN 0.280 nan 8.230 nan 0.000 0.430 67 V N 6.488 126.429 119.914 0.046 0.000 2.546 67 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 67 V C -0.360 175.619 176.094 -0.192 0.000 1.050 67 V CA -0.277 61.947 62.300 -0.126 0.000 0.981 67 V CB 0.649 32.352 31.823 -0.200 0.000 0.990 67 V HN 0.755 nan 8.190 nan 0.000 0.474 68 Y N 2.309 122.444 120.300 -0.276 0.000 2.656 68 Y HA 0.891 5.441 4.550 -0.000 0.000 0.334 68 Y C -0.539 175.305 175.900 -0.093 0.000 1.179 68 Y CA -1.271 56.654 58.100 -0.291 0.000 1.050 68 Y CB 1.264 39.595 38.460 -0.216 0.000 1.308 68 Y HN 0.733 nan 8.280 nan 0.000 0.456 69 A N 1.178 124.109 122.820 0.186 0.000 2.384 69 A HA 0.932 5.252 4.320 -0.000 0.000 0.312 69 A C -1.723 176.004 177.584 0.238 0.000 1.113 69 A CA -0.909 51.329 52.037 0.334 0.000 0.779 69 A CB 1.725 21.020 19.000 0.492 0.000 1.307 69 A HN 0.940 nan 8.150 nan 0.000 0.436 70 V N 0.589 120.611 119.914 0.180 0.000 2.888 70 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 70 V C 0.223 176.381 176.094 0.107 0.000 1.114 70 V CA 0.061 62.394 62.300 0.055 0.000 0.940 70 V CB 2.051 33.767 31.823 -0.177 0.000 1.021 70 V HN 1.362 nan 8.190 nan 0.000 0.426 71 T N -1.726 112.862 114.554 0.057 0.000 2.724 71 T HA 0.387 4.737 4.350 -0.000 0.000 0.274 71 T C 0.266 174.989 174.700 0.039 0.000 0.984 71 T CA -0.510 61.630 62.100 0.066 0.000 1.024 71 T CB 1.735 70.633 68.868 0.050 0.000 1.320 71 T HN 0.481 nan 8.240 nan 0.000 0.555 72 D N 0.777 121.197 120.400 0.034 0.000 2.348 72 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 72 D C 0.928 177.228 176.300 0.001 0.000 0.970 72 D CA 1.235 55.247 54.000 0.020 0.000 0.889 72 D CB 0.128 40.940 40.800 0.020 0.000 0.912 72 D HN 0.801 nan 8.370 nan 0.000 0.524 73 D N -1.504 118.895 120.400 -0.002 0.000 2.460 73 D HA 0.002 4.642 4.640 -0.000 0.000 0.263 73 D C -0.034 176.254 176.300 -0.021 0.000 1.209 73 D CA -0.082 53.911 54.000 -0.012 0.000 0.818 73 D CB 0.268 41.065 40.800 -0.005 0.000 1.239 73 D HN -0.231 nan 8.370 nan 0.000 0.530 74 S N 0.616 116.306 115.700 -0.016 0.000 2.482 74 S HA 0.561 5.031 4.470 -0.000 0.000 0.303 74 S C -1.004 173.568 174.600 -0.046 0.000 1.091 74 S CA -0.671 57.514 58.200 -0.024 0.000 1.057 74 S CB 2.232 65.433 63.200 0.001 0.000 1.031 74 S HN 0.239 nan 8.310 nan 0.000 0.485 75 L N 4.350 125.521 121.223 -0.087 0.000 2.384 75 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 75 L C -0.983 175.794 176.870 -0.155 0.000 1.024 75 L CA -0.419 54.337 54.840 -0.139 0.000 0.899 75 L CB 0.574 42.499 42.059 -0.223 0.000 1.243 75 L HN 0.704 nan 8.230 nan 0.000 0.449 76 L N 4.836 126.017 121.223 -0.070 0.000 2.281 76 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 76 L C -0.647 176.136 176.870 -0.144 0.000 1.074 76 L CA -0.349 54.444 54.840 -0.078 0.000 0.817 76 L CB 0.553 42.639 42.059 0.045 0.000 1.168 76 L HN 0.425 nan 8.230 nan 0.000 0.434 77 I N 6.030 126.429 120.570 -0.285 0.000 2.291 77 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 77 I C 1.165 177.181 176.117 -0.168 0.000 1.050 77 I CA -0.050 61.054 61.300 -0.326 0.000 1.245 77 I CB 0.645 38.193 38.000 -0.753 0.000 1.405 77 I HN 0.784 nan 8.210 nan 0.000 0.478 78 A N 5.335 128.013 122.820 -0.236 0.000 2.016 78 A HA 0.512 4.832 4.320 -0.000 0.000 0.217 78 A C 1.036 178.599 177.584 -0.034 0.000 1.162 78 A CA 1.094 53.009 52.037 -0.204 0.000 0.662 78 A CB 0.177 18.784 19.000 -0.656 0.000 0.812 78 A HN 0.817 nan 8.150 nan 0.000 0.450 79 A N -2.991 119.827 122.820 -0.003 0.000 2.583 79 A HA 0.463 4.782 4.320 -0.000 0.000 0.292 79 A C -0.268 177.427 177.584 0.185 0.000 1.045 79 A CA 0.150 52.264 52.037 0.128 0.000 0.672 79 A CB -0.075 18.992 19.000 0.112 0.000 1.283 79 A HN 1.372 nan 8.150 nan 0.000 0.419 80 C N -0.235 119.251 119.300 0.310 0.000 3.543 80 C HA 0.803 5.263 4.460 -0.000 0.000 0.281 80 C C -0.162 175.163 174.990 0.557 0.000 2.362 80 C CA -0.185 59.065 59.018 0.385 0.000 1.649 80 C CB -1.164 26.853 27.740 0.462 0.000 3.429 80 C HN 1.031 nan 8.230 nan 0.000 0.407 81 R N 0.019 120.806 120.500 0.479 0.000 2.604 81 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 81 R C -2.274 174.318 176.300 0.487 0.000 1.052 81 R CA -0.280 56.127 56.100 0.511 0.000 0.902 81 R CB 1.640 32.033 30.300 0.156 0.000 1.233 81 R HN 0.401 nan 8.270 nan 0.000 0.455 82 Y N 2.946 123.599 120.300 0.589 0.000 2.341 82 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 82 Y C -0.943 174.909 175.900 -0.080 0.000 0.997 82 Y CA -0.289 57.906 58.100 0.158 0.000 1.149 82 Y CB 0.734 39.100 38.460 -0.156 0.000 1.171 82 Y HN 0.621 nan 8.280 nan 0.000 0.494 83 H N 5.271 124.048 119.070 -0.488 0.000 2.517 83 H HA 0.278 4.834 4.556 -0.000 0.000 0.317 83 H C -1.011 174.005 175.328 -0.519 0.000 1.080 83 H CA -0.068 55.772 56.048 -0.348 0.000 1.301 83 H CB 0.375 29.992 29.762 -0.243 0.000 1.425 83 H HN 0.617 nan 8.280 nan 0.000 0.471 84 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 84 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 84 Y CB 0.000 38.518 38.460 0.096 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758