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 3c4r_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIKHEHIRXA XNAWAHPDGE KVPAAEITRA YFELGXTFPE LYDDSHPEAL DATA SEQUENCE ARNTQKIFRW VEKDTPDAVE KIQALLPAIE KSXPPLLVAR XRSHSSAYFR DATA SEQUENCE ELVETRERLV RDADDFVAVA IAGF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.635 176.600 0.059 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.520 32.500 0.034 0.000 1.064 3 I N 3.971 124.572 120.570 0.052 0.000 2.330 3 I HA 0.281 4.451 4.170 0.001 0.000 0.289 3 I C -0.649 175.514 176.117 0.078 0.000 1.001 3 I CA -0.798 60.548 61.300 0.076 0.000 1.193 3 I CB 1.638 39.664 38.000 0.044 0.000 1.345 3 I HN 0.104 nan 8.210 nan 0.000 0.461 4 K N 4.002 124.464 120.400 0.103 0.000 2.401 4 K HA -0.015 4.305 4.320 0.001 0.000 0.278 4 K C 0.982 177.560 176.600 -0.038 0.000 1.018 4 K CA -0.091 56.191 56.287 -0.009 0.000 0.981 4 K CB 0.746 33.140 32.500 -0.177 0.000 0.933 4 K HN 0.473 nan 8.250 nan 0.000 0.477 5 H N 3.381 122.387 119.070 -0.108 0.000 2.357 5 H HA -0.194 4.362 4.556 0.001 0.000 0.296 5 H C 1.650 176.908 175.328 -0.117 0.000 1.108 5 H CA 2.471 58.466 56.048 -0.089 0.000 1.273 5 H CB 0.372 30.090 29.762 -0.073 0.000 1.367 5 H HN 0.715 nan 8.280 nan 0.000 0.498 6 E N -0.677 119.396 120.200 -0.211 0.000 2.204 6 E HA -0.223 4.127 4.350 0.001 0.000 0.195 6 E C 1.509 177.941 176.600 -0.279 0.000 0.990 6 E CA 1.666 57.895 56.400 -0.286 0.000 0.821 6 E CB -0.589 28.923 29.700 -0.313 0.000 0.750 6 E HN 0.762 nan 8.360 nan 0.000 0.477 7 H N 0.283 119.242 119.070 -0.185 0.000 2.482 7 H HA 0.212 4.769 4.556 0.001 0.000 0.286 7 H C 2.162 177.417 175.328 -0.122 0.000 1.017 7 H CA 0.563 56.472 56.048 -0.231 0.000 1.322 7 H CB 0.234 29.809 29.762 -0.311 0.000 1.426 7 H HN 0.074 nan 8.280 nan 0.000 0.546 8 I N 0.534 121.089 120.570 -0.027 0.000 2.353 8 I HA -0.128 4.043 4.170 0.001 0.000 0.248 8 I C 1.740 177.809 176.117 -0.081 0.000 1.119 8 I CA 0.433 61.706 61.300 -0.044 0.000 1.417 8 I CB -0.001 37.954 38.000 -0.076 0.000 1.078 8 I HN 0.135 nan 8.210 nan 0.000 0.421 14 A N 0.503 123.459 122.820 0.226 0.000 1.933 14 A HA -0.141 4.179 4.320 0.001 0.000 0.218 14 A C 1.758 179.526 177.584 0.306 0.000 1.175 14 A CA 1.629 53.789 52.037 0.205 0.000 0.628 14 A CB -0.816 18.267 19.000 0.137 0.000 0.814 14 A HN 0.486 nan 8.150 nan 0.000 0.444 15 W N 0.601 121.973 121.300 0.120 0.000 2.519 15 W HA 0.115 4.775 4.660 0.001 0.000 0.266 15 W C 2.161 178.752 176.519 0.121 0.000 1.253 15 W CA 0.665 58.080 57.345 0.116 0.000 1.274 15 W CB -0.332 29.200 29.460 0.120 0.000 1.114 15 W HN 0.369 nan 8.180 nan 0.000 0.596 16 A N -1.207 121.772 122.820 0.265 0.000 1.943 16 A HA -0.145 4.175 4.320 0.001 0.000 0.213 16 A C 2.080 179.673 177.584 0.016 0.000 1.181 16 A CA 1.335 53.382 52.037 0.018 0.000 0.653 16 A CB -1.308 17.621 19.000 -0.118 0.000 0.833 16 A HN 0.432 nan 8.150 nan 0.000 0.451 17 H N 1.269 120.357 119.070 0.031 0.000 2.289 17 H HA -0.132 4.424 4.556 0.001 0.000 0.294 17 H C -0.380 174.957 175.328 0.015 0.000 1.095 17 H CA 2.612 58.669 56.048 0.015 0.000 1.256 17 H CB -1.251 28.535 29.762 0.040 0.000 1.359 17 H HN 0.285 nan 8.280 nan 0.000 0.487 18 P HA -0.116 nan 4.420 nan 0.000 0.208 18 P C 0.577 177.847 177.300 -0.050 0.000 1.180 18 P CA 1.882 65.028 63.100 0.076 0.000 0.935 18 P CB -0.003 31.788 31.700 0.153 0.000 0.785 19 D N -1.397 118.985 120.400 -0.031 0.000 2.593 19 D HA 0.350 4.991 4.640 0.001 0.000 0.241 19 D C 0.779 177.012 176.300 -0.111 0.000 1.257 19 D CA 0.376 54.338 54.000 -0.064 0.000 0.828 19 D CB 0.371 41.156 40.800 -0.025 0.000 1.049 19 D HN 0.233 nan 8.370 nan 0.000 0.490 20 G N 1.426 110.134 108.800 -0.153 0.000 2.756 20 G HA2 -0.260 3.700 3.960 0.001 0.000 0.678 20 G HA3 -0.260 3.700 3.960 0.001 0.000 0.678 20 G C 0.544 175.279 174.900 -0.275 0.000 1.349 20 G CA -0.641 44.334 45.100 -0.209 0.000 0.847 20 G HN 0.157 nan 8.290 nan 0.000 0.548 21 E N 0.119 120.075 120.200 -0.407 0.000 2.338 21 E HA -0.089 4.262 4.350 0.001 0.000 0.197 21 E C 2.266 178.681 176.600 -0.309 0.000 1.007 21 E CA 1.338 57.383 56.400 -0.591 0.000 0.849 21 E CB -0.069 29.031 29.700 -1.000 0.000 0.774 21 E HN 0.442 nan 8.360 nan 0.000 0.506 22 K N 0.168 120.434 120.400 -0.224 0.000 2.209 22 K HA -0.105 4.215 4.320 0.001 0.000 0.204 22 K C 1.900 178.411 176.600 -0.148 0.000 1.048 22 K CA 0.652 56.853 56.287 -0.144 0.000 0.940 22 K CB -0.194 32.241 32.500 -0.108 0.000 0.729 22 K HN -0.013 nan 8.250 nan 0.000 0.451 23 V N 0.924 120.718 119.914 -0.200 0.000 2.244 23 V HA -0.137 3.983 4.120 0.001 0.000 0.244 23 V C -0.979 174.864 176.094 -0.419 0.000 1.042 23 V CA 1.455 63.625 62.300 -0.215 0.000 1.006 23 V CB -1.220 30.500 31.823 -0.171 0.000 0.641 23 V HN 0.146 nan 8.190 nan 0.000 0.446 24 P HA -0.182 nan 4.420 nan 0.000 0.214 24 P C 1.789 178.772 177.300 -0.529 0.000 1.163 24 P CA 2.296 64.623 63.100 -1.288 0.000 0.889 24 P CB -0.204 30.941 31.700 -0.925 0.000 0.790 25 A N -0.141 122.552 122.820 -0.211 0.000 1.908 25 A HA -0.160 4.160 4.320 0.001 0.000 0.218 25 A C 2.335 179.886 177.584 -0.055 0.000 1.181 25 A CA 2.286 54.274 52.037 -0.082 0.000 0.627 25 A CB -1.682 17.311 19.000 -0.012 0.000 0.818 25 A HN 0.194 nan 8.150 nan 0.000 0.445 26 A N -0.605 122.179 122.820 -0.060 0.000 1.933 26 A HA -0.149 4.171 4.320 0.001 0.000 0.218 26 A C 1.994 179.606 177.584 0.047 0.000 1.175 26 A CA 1.728 53.767 52.037 0.004 0.000 0.628 26 A CB -0.365 18.633 19.000 -0.004 0.000 0.814 26 A HN 0.489 nan 8.150 nan 0.000 0.444 27 E N -0.142 120.071 120.200 0.022 0.000 2.046 27 E HA -0.072 4.279 4.350 0.001 0.000 0.190 27 E C 2.027 178.733 176.600 0.177 0.000 0.982 27 E CA 0.963 57.449 56.400 0.143 0.000 0.800 27 E CB -0.396 29.477 29.700 0.288 0.000 0.756 27 E HN 0.712 nan 8.360 nan 0.000 0.449 28 I N 1.269 121.906 120.570 0.112 0.000 2.286 28 I HA -0.237 3.933 4.170 0.001 0.000 0.248 28 I C 2.313 178.500 176.117 0.116 0.000 1.115 28 I CA 1.200 62.581 61.300 0.134 0.000 1.392 28 I CB -0.398 37.637 38.000 0.058 0.000 1.065 28 I HN 0.056 nan 8.210 nan 0.000 0.418 29 T N 0.297 114.903 114.554 0.087 0.000 2.708 29 T HA -0.231 4.119 4.350 0.001 0.000 0.266 29 T C 2.035 176.932 174.700 0.329 0.000 1.037 29 T CA 1.314 63.497 62.100 0.139 0.000 1.146 29 T CB -0.314 68.652 68.868 0.162 0.000 0.865 29 T HN 0.319 nan 8.240 nan 0.000 0.435 30 R N 0.939 121.604 120.500 0.274 0.000 2.081 30 R HA -0.061 4.279 4.340 0.001 0.000 0.235 30 R C 2.571 179.032 176.300 0.269 0.000 1.131 30 R CA 1.517 57.790 56.100 0.288 0.000 0.960 30 R CB -0.450 29.966 30.300 0.193 0.000 0.856 30 R HN 0.395 nan 8.270 nan 0.000 0.436 31 A N -0.029 122.919 122.820 0.214 0.000 1.930 31 A HA -0.198 4.122 4.320 0.001 0.000 0.217 31 A C 1.955 179.626 177.584 0.146 0.000 1.175 31 A CA 1.131 53.268 52.037 0.166 0.000 0.627 31 A CB -0.798 18.293 19.000 0.151 0.000 0.815 31 A HN 0.613 nan 8.150 nan 0.000 0.443 32 Y N -0.238 120.052 120.300 -0.016 0.000 2.081 32 Y HA -0.285 4.266 4.550 0.000 0.000 0.280 32 Y C 1.827 177.591 175.900 -0.227 0.000 1.163 32 Y CA 2.289 60.281 58.100 -0.180 0.000 1.135 32 Y CB -0.501 37.752 38.460 -0.344 0.000 0.970 32 Y HN 0.287 nan 8.280 nan 0.000 0.498 33 F N 0.337 120.369 119.950 0.136 0.000 2.456 33 F HA -0.043 4.484 4.527 0.000 0.000 0.298 33 F C 2.201 178.002 175.800 0.000 0.000 1.104 33 F CA 1.167 59.182 58.000 0.025 0.000 1.435 33 F CB -0.220 38.858 39.000 0.130 0.000 1.078 33 F HN 0.102 nan 8.300 nan 0.000 0.546 34 E N 0.507 120.814 120.200 0.177 0.000 2.072 34 E HA -0.144 4.207 4.350 0.001 0.000 0.190 34 E C 2.013 178.641 176.600 0.046 0.000 0.982 34 E CA 1.002 57.468 56.400 0.110 0.000 0.803 34 E CB -0.269 29.494 29.700 0.104 0.000 0.755 34 E HN 0.407 nan 8.360 nan 0.000 0.453 35 L N 0.362 121.588 121.223 0.004 0.000 2.552 35 L HA 0.064 4.405 4.340 0.001 0.000 0.227 35 L C 1.159 177.983 176.870 -0.077 0.000 1.146 35 L CA 0.243 55.063 54.840 -0.033 0.000 0.858 35 L CB -0.756 41.278 42.059 -0.042 0.000 0.969 35 L HN 0.176 nan 8.230 nan 0.000 0.451 39 F N 3.649 123.631 119.950 0.054 0.000 2.574 39 F HA 0.745 5.272 4.527 0.000 0.000 0.313 39 F C -2.639 173.185 175.800 0.040 0.000 1.130 39 F CA -1.732 56.289 58.000 0.035 0.000 0.936 39 F CB 2.120 41.103 39.000 -0.028 0.000 1.219 39 F HN -0.140 nan 8.300 nan 0.000 0.445 40 P HA 0.117 nan 4.420 nan 0.000 0.302 40 P C -0.915 176.245 177.300 -0.233 0.000 1.301 40 P CA -0.179 62.355 63.100 -0.942 0.000 0.745 40 P CB 0.636 31.726 31.700 -1.017 0.000 1.331 41 E N -0.339 119.772 120.200 -0.148 0.000 2.289 41 E HA 0.385 4.735 4.350 0.001 0.000 0.278 41 E C -0.736 175.686 176.600 -0.296 0.000 1.032 41 E CA -0.452 55.893 56.400 -0.092 0.000 0.854 41 E CB 0.290 29.954 29.700 -0.059 0.000 1.046 41 E HN 0.210 nan 8.360 nan 0.000 0.409 42 L N 4.090 125.103 121.223 -0.349 0.000 2.408 42 L HA 0.323 4.663 4.340 0.001 0.000 0.268 42 L C -1.102 175.674 176.870 -0.157 0.000 0.986 42 L CA -0.711 53.818 54.840 -0.517 0.000 0.820 42 L CB 1.219 42.647 42.059 -1.052 0.000 1.303 42 L HN 0.437 nan 8.230 nan 0.000 0.411 43 Y N 2.550 122.858 120.300 0.014 0.000 2.402 43 Y HA 0.224 4.774 4.550 0.001 0.000 0.333 43 Y C 0.709 176.774 175.900 0.274 0.000 1.076 43 Y CA -0.807 57.289 58.100 -0.007 0.000 1.299 43 Y CB 0.494 38.775 38.460 -0.299 0.000 1.197 43 Y HN 0.591 nan 8.280 nan 0.000 0.517 44 D N 1.344 122.063 120.400 0.532 0.000 2.354 44 D HA -0.013 4.627 4.640 0.001 0.000 0.247 44 D C 0.096 176.467 176.300 0.117 0.000 1.138 44 D CA -0.383 53.658 54.000 0.069 0.000 0.958 44 D CB 0.885 41.582 40.800 -0.172 0.000 1.144 44 D HN 0.591 nan 8.370 nan 0.000 0.458 45 D N -0.477 119.877 120.400 -0.076 0.000 2.239 45 D HA -0.194 4.447 4.640 0.001 0.000 0.202 45 D C 1.360 177.657 176.300 -0.006 0.000 0.993 45 D CA 1.946 55.935 54.000 -0.018 0.000 0.874 45 D CB -0.195 40.565 40.800 -0.066 0.000 0.922 45 D HN 0.474 nan 8.370 nan 0.000 0.464 46 S N 0.018 115.691 115.700 -0.045 0.000 3.009 46 S HA -0.070 4.400 4.470 0.001 0.000 0.243 46 S C 0.025 174.472 174.600 -0.255 0.000 1.012 46 S CA -0.221 57.904 58.200 -0.124 0.000 1.113 46 S CB -0.390 62.722 63.200 -0.147 0.000 0.827 46 S HN 0.209 nan 8.310 nan 0.000 0.495 47 H N 1.231 120.288 119.070 -0.020 0.000 2.667 47 H HA 0.323 4.879 4.556 0.001 0.000 0.353 47 H C -1.796 173.501 175.328 -0.051 0.000 1.072 47 H CA -1.473 54.547 56.048 -0.046 0.000 1.214 47 H CB 2.253 31.990 29.762 -0.043 0.000 1.600 47 H HN 0.183 nan 8.280 nan 0.000 0.527 48 P HA -0.191 nan 4.420 nan 0.000 0.208 48 P C 0.920 178.225 177.300 0.008 0.000 1.189 48 P CA 1.277 64.380 63.100 0.005 0.000 0.931 48 P CB 0.593 32.283 31.700 -0.016 0.000 0.783 49 E N -0.586 119.606 120.200 -0.014 0.000 2.403 49 E HA 0.213 4.563 4.350 0.001 0.000 0.187 49 E C 1.587 178.192 176.600 0.009 0.000 1.073 49 E CA 0.240 56.631 56.400 -0.016 0.000 0.888 49 E CB -0.923 28.753 29.700 -0.039 0.000 1.035 49 E HN 0.190 nan 8.360 nan 0.000 0.471 50 A N 0.778 123.625 122.820 0.046 0.000 1.970 50 A HA -0.339 3.982 4.320 0.001 0.000 0.227 50 A C 1.992 179.643 177.584 0.113 0.000 1.568 50 A CA 2.091 54.202 52.037 0.124 0.000 0.813 50 A CB -1.339 17.755 19.000 0.157 0.000 0.833 50 A HN 0.489 nan 8.150 nan 0.000 0.492 51 L N -0.567 120.700 121.223 0.074 0.000 2.010 51 L HA -0.238 4.103 4.340 0.001 0.000 0.219 51 L C 2.728 179.609 176.870 0.018 0.000 1.077 51 L CA 3.139 58.004 54.840 0.043 0.000 0.773 51 L CB -1.014 41.059 42.059 0.023 0.000 0.892 51 L HN 0.544 nan 8.230 nan 0.000 0.436 52 A N -0.916 121.909 122.820 0.009 0.000 1.933 52 A HA -0.230 4.090 4.320 0.001 0.000 0.218 52 A C 2.406 179.987 177.584 -0.005 0.000 1.175 52 A CA 1.956 53.986 52.037 -0.012 0.000 0.628 52 A CB -0.528 18.461 19.000 -0.019 0.000 0.814 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 R N -0.511 120.010 120.500 0.036 0.000 2.073 53 R HA -0.034 4.306 4.340 0.001 0.000 0.229 53 R C 1.825 178.144 176.300 0.032 0.000 1.120 53 R CA 1.280 57.428 56.100 0.080 0.000 0.967 53 R CB -0.239 30.184 30.300 0.205 0.000 0.862 53 R HN 0.469 nan 8.270 nan 0.000 0.436 54 N N -0.322 118.394 118.700 0.028 0.000 2.244 54 N HA -0.096 4.645 4.740 0.001 0.000 0.183 54 N C 1.519 176.967 175.510 -0.104 0.000 1.016 54 N CA 1.457 54.456 53.050 -0.085 0.000 0.866 54 N CB -0.304 38.154 38.487 -0.048 0.000 0.980 54 N HN 0.138 nan 8.380 nan 0.000 0.430 55 T N 0.929 115.456 114.554 -0.046 0.000 2.737 55 T HA -0.156 4.194 4.350 0.001 0.000 0.265 55 T C 1.868 176.556 174.700 -0.020 0.000 1.038 55 T CA 1.099 63.196 62.100 -0.006 0.000 1.144 55 T CB -0.103 68.746 68.868 -0.031 0.000 0.866 55 T HN 0.359 nan 8.240 nan 0.000 0.434 56 Q N 0.814 120.565 119.800 -0.081 0.000 2.050 56 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 56 Q C 2.242 178.091 176.000 -0.253 0.000 0.980 56 Q CA 1.421 57.154 55.803 -0.117 0.000 0.840 56 Q CB -0.040 28.635 28.738 -0.105 0.000 0.898 56 Q HN 0.401 nan 8.270 nan 0.000 0.424 57 K N 0.279 120.457 120.400 -0.370 0.000 1.987 57 K HA -0.189 4.131 4.320 0.001 0.000 0.216 57 K C 2.161 178.096 176.600 -1.108 0.000 1.051 57 K CA 2.005 57.818 56.287 -0.789 0.000 0.942 57 K CB -0.302 31.761 32.500 -0.729 0.000 0.722 57 K HN 0.261 nan 8.250 nan 0.000 0.444 58 I N -0.028 120.160 120.570 -0.636 0.000 2.091 58 I HA -0.305 3.865 4.170 0.001 0.000 0.239 58 I C 2.046 177.991 176.117 -0.287 0.000 1.061 58 I CA 1.568 62.666 61.300 -0.335 0.000 1.317 58 I CB -0.309 37.579 38.000 -0.186 0.000 1.031 58 I HN 0.111 nan 8.210 nan 0.000 0.401 59 F N 0.348 120.189 119.950 -0.181 0.000 2.699 59 F HA -0.049 4.478 4.527 0.000 0.000 0.298 59 F C 2.492 178.228 175.800 -0.106 0.000 1.154 59 F CA 0.726 58.664 58.000 -0.102 0.000 1.457 59 F CB -0.402 38.540 39.000 -0.098 0.000 1.106 59 F HN -0.063 nan 8.300 nan 0.000 0.585 60 R N -0.499 119.927 120.500 -0.124 0.000 2.090 60 R HA -0.125 4.216 4.340 0.001 0.000 0.228 60 R C 1.946 178.225 176.300 -0.035 0.000 1.110 60 R CA 1.332 57.344 56.100 -0.147 0.000 0.973 60 R CB -0.229 29.873 30.300 -0.330 0.000 0.869 60 R HN 0.234 nan 8.270 nan 0.000 0.440 61 W N -0.067 121.222 121.300 -0.019 0.000 2.418 61 W HA -0.026 4.634 4.660 0.000 0.000 0.292 61 W C 1.888 178.457 176.519 0.083 0.000 1.213 61 W CA 0.253 57.596 57.345 -0.003 0.000 1.283 61 W CB -0.776 28.653 29.460 -0.053 0.000 1.119 61 W HN -0.025 nan 8.180 nan 0.000 0.542 62 V N 0.842 120.871 119.914 0.193 0.000 2.343 62 V HA -0.279 3.841 4.120 0.001 0.000 0.247 62 V C 2.010 178.154 176.094 0.084 0.000 1.051 62 V CA 2.023 64.345 62.300 0.038 0.000 1.036 62 V CB -0.843 30.878 31.823 -0.170 0.000 0.654 62 V HN 0.141 nan 8.190 nan 0.000 0.451 63 E N -0.399 119.874 120.200 0.121 0.000 2.150 63 E HA -0.101 4.249 4.350 0.001 0.000 0.193 63 E C 0.825 177.498 176.600 0.121 0.000 0.985 63 E CA 0.563 57.027 56.400 0.106 0.000 0.814 63 E CB 0.083 29.837 29.700 0.089 0.000 0.752 63 E HN 0.413 nan 8.360 nan 0.000 0.466 64 K N 0.581 121.083 120.400 0.170 0.000 2.098 64 K HA 0.144 4.464 4.320 0.001 0.000 0.244 64 K C 0.079 176.784 176.600 0.176 0.000 1.014 64 K CA 0.010 56.385 56.287 0.146 0.000 0.917 64 K CB 0.589 33.164 32.500 0.124 0.000 1.072 64 K HN -0.101 nan 8.250 nan 0.000 0.477 65 D N 0.597 121.047 120.400 0.083 0.000 2.563 65 D HA 0.022 4.662 4.640 0.001 0.000 0.237 65 D C -0.151 176.126 176.300 -0.038 0.000 1.282 65 D CA 0.083 54.107 54.000 0.039 0.000 0.816 65 D CB 0.821 41.655 40.800 0.056 0.000 1.066 65 D HN 0.587 nan 8.370 nan 0.000 0.501 66 T N -1.948 112.583 114.554 -0.038 0.000 2.882 66 T HA 0.247 4.597 4.350 0.001 0.000 0.287 66 T C -1.728 172.914 174.700 -0.096 0.000 1.014 66 T CA -1.303 60.770 62.100 -0.044 0.000 1.049 66 T CB 2.088 70.950 68.868 -0.009 0.000 1.001 66 T HN -0.310 nan 8.240 nan 0.000 0.525 67 P HA -0.107 nan 4.420 nan 0.000 0.216 67 P C 1.082 178.314 177.300 -0.113 0.000 1.150 67 P CA 1.258 64.303 63.100 -0.091 0.000 0.843 67 P CB -0.006 31.661 31.700 -0.055 0.000 0.787 68 D N -0.797 119.551 120.400 -0.086 0.000 2.084 68 D HA -0.148 4.493 4.640 0.001 0.000 0.194 68 D C 1.924 178.096 176.300 -0.214 0.000 0.990 68 D CA 1.516 55.456 54.000 -0.100 0.000 0.826 68 D CB -0.666 40.120 40.800 -0.024 0.000 0.971 68 D HN -0.027 nan 8.370 nan 0.000 0.453 69 A N -0.054 122.676 122.820 -0.149 0.000 1.877 69 A HA -0.125 4.196 4.320 0.001 0.000 0.216 69 A C 2.539 179.891 177.584 -0.386 0.000 1.186 69 A CA 1.767 53.700 52.037 -0.173 0.000 0.620 69 A CB -0.987 18.040 19.000 0.045 0.000 0.822 69 A HN 0.231 nan 8.150 nan 0.000 0.443 70 V N 1.203 120.831 119.914 -0.478 0.000 2.332 70 V HA -0.312 3.808 4.120 0.001 0.000 0.248 70 V C 2.602 178.509 176.094 -0.312 0.000 1.055 70 V CA 2.448 64.398 62.300 -0.583 0.000 1.038 70 V CB -1.027 30.531 31.823 -0.442 0.000 0.651 70 V HN 0.934 nan 8.190 nan 0.000 0.450 71 E N 0.272 120.328 120.200 -0.240 0.000 2.208 71 E HA -0.242 4.109 4.350 0.001 0.000 0.193 71 E C 2.069 178.544 176.600 -0.207 0.000 0.988 71 E CA 1.234 57.544 56.400 -0.149 0.000 0.828 71 E CB -0.259 29.401 29.700 -0.067 0.000 0.763 71 E HN 0.515 nan 8.360 nan 0.000 0.478 72 K N 0.200 120.332 120.400 -0.447 0.000 2.103 72 K HA 0.007 4.327 4.320 0.001 0.000 0.204 72 K C 2.007 178.264 176.600 -0.571 0.000 1.052 72 K CA 0.837 56.655 56.287 -0.782 0.000 0.945 72 K CB 0.093 31.653 32.500 -1.567 0.000 0.722 72 K HN 0.149 nan 8.250 nan 0.000 0.443 73 I N 1.381 121.745 120.570 -0.343 0.000 2.252 73 I HA -0.217 3.954 4.170 0.001 0.000 0.245 73 I C 2.171 178.246 176.117 -0.070 0.000 1.102 73 I CA 1.328 62.565 61.300 -0.105 0.000 1.385 73 I CB -0.883 37.203 38.000 0.143 0.000 1.064 73 I HN 0.255 nan 8.210 nan 0.000 0.414 74 Q N 0.816 120.574 119.800 -0.069 0.000 2.061 74 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 74 Q C 2.412 178.398 176.000 -0.025 0.000 0.984 74 Q CA 2.001 57.787 55.803 -0.028 0.000 0.846 74 Q CB -0.564 28.157 28.738 -0.028 0.000 0.902 74 Q HN 0.527 nan 8.270 nan 0.000 0.421 75 A N 0.350 123.145 122.820 -0.042 0.000 1.978 75 A HA -0.149 4.171 4.320 0.001 0.000 0.220 75 A C 2.027 179.602 177.584 -0.015 0.000 1.170 75 A CA 1.098 53.145 52.037 0.015 0.000 0.636 75 A CB -0.398 18.650 19.000 0.080 0.000 0.810 75 A HN 0.282 nan 8.150 nan 0.000 0.448 76 L N -0.528 120.653 121.223 -0.070 0.000 2.313 76 L HA 0.100 4.441 4.340 0.001 0.000 0.214 76 L C 2.140 179.022 176.870 0.019 0.000 1.119 76 L CA 0.796 55.623 54.840 -0.022 0.000 0.809 76 L CB -0.646 41.379 42.059 -0.056 0.000 0.933 76 L HN 0.387 nan 8.230 nan 0.000 0.449 77 L N 0.031 121.260 121.223 0.010 0.000 2.054 77 L HA -0.307 4.033 4.340 0.001 0.000 0.220 77 L C -0.195 176.691 176.870 0.027 0.000 1.081 77 L CA 1.971 56.822 54.840 0.019 0.000 0.780 77 L CB -1.719 40.346 42.059 0.010 0.000 0.893 77 L HN 0.261 nan 8.230 nan 0.000 0.438 78 P HA -0.190 nan 4.420 nan 0.000 0.215 78 P C 1.288 178.616 177.300 0.046 0.000 1.153 78 P CA 1.907 65.024 63.100 0.028 0.000 0.853 78 P CB -0.025 31.688 31.700 0.021 0.000 0.788 79 A N -1.340 121.521 122.820 0.069 0.000 2.016 79 A HA -0.074 4.247 4.320 0.001 0.000 0.217 79 A C 2.138 179.798 177.584 0.126 0.000 1.162 79 A CA 0.917 53.016 52.037 0.103 0.000 0.662 79 A CB -1.338 17.748 19.000 0.144 0.000 0.812 79 A HN 0.103 nan 8.150 nan 0.000 0.450 80 I N -0.552 120.085 120.570 0.112 0.000 2.233 80 I HA -0.202 3.968 4.170 0.001 0.000 0.243 80 I C 2.384 178.553 176.117 0.087 0.000 1.093 80 I CA 1.311 62.703 61.300 0.154 0.000 1.380 80 I CB -0.424 37.645 38.000 0.116 0.000 1.067 80 I HN 0.392 nan 8.210 nan 0.000 0.413 81 E N 0.720 120.940 120.200 0.034 0.000 2.153 81 E HA -0.221 4.129 4.350 0.001 0.000 0.194 81 E C 2.096 178.694 176.600 -0.003 0.000 0.988 81 E CA 0.744 57.137 56.400 -0.012 0.000 0.811 81 E CB 0.003 29.692 29.700 -0.018 0.000 0.746 81 E HN 0.280 nan 8.360 nan 0.000 0.466 82 K N 1.093 121.514 120.400 0.035 0.000 2.217 82 K HA -0.047 4.273 4.320 0.001 0.000 0.202 82 K C 1.084 177.718 176.600 0.056 0.000 1.051 82 K CA 0.688 57.002 56.287 0.045 0.000 0.952 82 K CB 0.207 32.745 32.500 0.063 0.000 0.736 82 K HN 0.075 nan 8.250 nan 0.000 0.453 86 P HA -0.204 nan 4.420 nan 0.000 0.216 86 P C 1.418 178.666 177.300 -0.086 0.000 1.157 86 P CA 0.818 63.859 63.100 -0.098 0.000 0.880 86 P CB 0.252 31.922 31.700 -0.050 0.000 0.791 87 L N -1.105 120.067 121.223 -0.084 0.000 2.131 87 L HA -0.150 4.190 4.340 0.001 0.000 0.210 87 L C 1.993 178.815 176.870 -0.080 0.000 1.092 87 L CA 1.516 56.317 54.840 -0.065 0.000 0.759 87 L CB -0.636 41.390 42.059 -0.055 0.000 0.903 87 L HN 0.005 nan 8.230 nan 0.000 0.435 88 L N -1.026 120.120 121.223 -0.127 0.000 2.056 88 L HA -0.164 4.176 4.340 0.001 0.000 0.207 88 L C 2.610 179.409 176.870 -0.119 0.000 1.078 88 L CA 1.157 55.921 54.840 -0.128 0.000 0.749 88 L CB -1.119 40.807 42.059 -0.221 0.000 0.901 88 L HN 0.152 nan 8.230 nan 0.000 0.433 89 V N 0.353 120.175 119.914 -0.153 0.000 2.407 89 V HA -0.241 3.880 4.120 0.001 0.000 0.248 89 V C 2.812 178.818 176.094 -0.147 0.000 1.055 89 V CA 1.563 63.776 62.300 -0.146 0.000 1.049 89 V CB -0.796 30.940 31.823 -0.146 0.000 0.662 89 V HN 0.451 nan 8.190 nan 0.000 0.455 90 A N -0.478 122.294 122.820 -0.081 0.000 1.898 90 A HA -0.091 4.229 4.320 0.001 0.000 0.216 90 A C 1.746 179.306 177.584 -0.041 0.000 1.181 90 A CA 0.766 52.795 52.037 -0.013 0.000 0.620 90 A CB -0.287 18.756 19.000 0.072 0.000 0.819 90 A HN 0.495 nan 8.150 nan 0.000 0.442 94 S N -0.508 115.156 115.700 -0.061 0.000 2.478 94 S HA 0.001 4.471 4.470 0.001 0.000 0.222 94 S C 1.211 175.719 174.600 -0.153 0.000 1.008 94 S CA 0.710 58.876 58.200 -0.057 0.000 0.928 94 S CB -0.422 62.692 63.200 -0.144 0.000 0.781 94 S HN 0.471 nan 8.310 nan 0.000 0.518 95 H N 2.387 121.367 119.070 -0.150 0.000 2.456 95 H HA 0.068 4.624 4.556 0.001 0.000 0.296 95 H C 2.213 177.497 175.328 -0.073 0.000 1.079 95 H CA 1.528 57.445 56.048 -0.219 0.000 1.322 95 H CB -0.000 29.354 29.762 -0.680 0.000 1.388 95 H HN 0.677 nan 8.280 nan 0.000 0.538 96 S N -1.742 114.013 115.700 0.091 0.000 2.559 96 S HA 0.230 4.700 4.470 0.001 0.000 0.226 96 S C 0.569 175.240 174.600 0.118 0.000 1.000 96 S CA -0.206 58.058 58.200 0.106 0.000 0.948 96 S CB 0.814 64.081 63.200 0.112 0.000 0.870 96 S HN 0.128 nan 8.310 nan 0.000 0.497 97 S N -0.078 115.710 115.700 0.146 0.000 2.575 97 S HA 0.726 5.197 4.470 0.001 0.000 0.278 97 S C 0.668 175.369 174.600 0.169 0.000 1.139 97 S CA -0.067 58.260 58.200 0.212 0.000 0.954 97 S CB 1.435 64.898 63.200 0.439 0.000 1.054 97 S HN 0.386 nan 8.310 nan 0.000 0.483 98 A N 3.886 126.777 122.820 0.117 0.000 1.929 98 A HA 0.043 4.363 4.320 0.001 0.000 0.216 98 A C 1.673 179.290 177.584 0.055 0.000 1.176 98 A CA 1.427 53.504 52.037 0.066 0.000 0.628 98 A CB -1.101 17.929 19.000 0.049 0.000 0.816 98 A HN 1.033 nan 8.150 nan 0.000 0.444 99 Y N -0.115 120.127 120.300 -0.096 0.000 2.114 99 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 99 Y C 1.849 177.563 175.900 -0.310 0.000 1.165 99 Y CA 2.086 60.034 58.100 -0.254 0.000 1.148 99 Y CB -0.608 37.597 38.460 -0.426 0.000 0.972 99 Y HN 0.295 nan 8.280 nan 0.000 0.504 100 F N -0.313 119.608 119.950 -0.048 0.000 2.325 100 F HA -0.035 4.493 4.527 0.001 0.000 0.299 100 F C 2.685 178.384 175.800 -0.169 0.000 1.090 100 F CA 1.361 59.263 58.000 -0.164 0.000 1.392 100 F CB -0.397 38.580 39.000 -0.039 0.000 1.053 100 F HN -0.060 nan 8.300 nan 0.000 0.521 101 R N 0.928 121.437 120.500 0.015 0.000 2.073 101 R HA -0.116 4.225 4.340 0.001 0.000 0.229 101 R C 1.848 178.096 176.300 -0.086 0.000 1.120 101 R CA 1.452 57.523 56.100 -0.049 0.000 0.967 101 R CB -0.207 30.065 30.300 -0.047 0.000 0.862 101 R HN 0.281 nan 8.270 nan 0.000 0.436 102 E N 0.287 120.420 120.200 -0.112 0.000 2.204 102 E HA -0.179 4.171 4.350 0.001 0.000 0.194 102 E C 1.792 178.295 176.600 -0.162 0.000 0.989 102 E CA 0.625 56.952 56.400 -0.122 0.000 0.824 102 E CB 0.083 29.713 29.700 -0.116 0.000 0.756 102 E HN 0.168 nan 8.360 nan 0.000 0.477 103 L N 0.170 121.250 121.223 -0.238 0.000 2.023 103 L HA -0.137 4.203 4.340 0.001 0.000 0.205 103 L C 2.254 179.048 176.870 -0.127 0.000 1.073 103 L CA 1.218 55.918 54.840 -0.233 0.000 0.745 103 L CB -0.601 41.263 42.059 -0.324 0.000 0.900 103 L HN -0.024 nan 8.230 nan 0.000 0.435 104 V N -0.430 119.428 119.914 -0.095 0.000 2.252 104 V HA -0.354 3.767 4.120 0.001 0.000 0.249 104 V C 2.475 178.531 176.094 -0.064 0.000 1.056 104 V CA 2.047 64.306 62.300 -0.068 0.000 1.022 104 V CB -0.589 31.194 31.823 -0.066 0.000 0.641 104 V HN 0.458 nan 8.190 nan 0.000 0.445 105 E N -0.234 119.925 120.200 -0.068 0.000 2.097 105 E HA -0.215 4.136 4.350 0.001 0.000 0.196 105 E C 2.281 178.851 176.600 -0.050 0.000 1.000 105 E CA 1.998 58.365 56.400 -0.055 0.000 0.804 105 E CB -0.303 29.364 29.700 -0.054 0.000 0.740 105 E HN 0.634 nan 8.360 nan 0.000 0.454 106 T N 0.502 115.019 114.554 -0.062 0.000 2.788 106 T HA -0.193 4.157 4.350 0.001 0.000 0.268 106 T C 1.804 176.478 174.700 -0.044 0.000 1.044 106 T CA 1.585 63.653 62.100 -0.053 0.000 1.139 106 T CB -0.217 68.611 68.868 -0.066 0.000 0.867 106 T HN 0.171 nan 8.240 nan 0.000 0.454 107 R N 1.708 122.179 120.500 -0.049 0.000 2.096 107 R HA -0.066 4.275 4.340 0.001 0.000 0.235 107 R C 2.080 178.363 176.300 -0.028 0.000 1.127 107 R CA 1.477 57.554 56.100 -0.038 0.000 0.968 107 R CB -0.397 29.878 30.300 -0.041 0.000 0.861 107 R HN 0.210 nan 8.270 nan 0.000 0.440 108 E N 0.940 121.123 120.200 -0.029 0.000 2.077 108 E HA -0.164 4.187 4.350 0.001 0.000 0.193 108 E C 2.128 178.719 176.600 -0.014 0.000 0.989 108 E CA 1.375 57.762 56.400 -0.021 0.000 0.800 108 E CB -0.219 29.467 29.700 -0.024 0.000 0.746 108 E HN 0.471 nan 8.360 nan 0.000 0.452 109 R N 0.499 120.989 120.500 -0.016 0.000 2.073 109 R HA -0.055 4.286 4.340 0.001 0.000 0.234 109 R C 2.643 178.942 176.300 -0.002 0.000 1.134 109 R CA 0.801 56.896 56.100 -0.008 0.000 0.952 109 R CB -0.523 29.771 30.300 -0.011 0.000 0.850 109 R HN 0.090 nan 8.270 nan 0.000 0.433 110 L N 0.405 121.623 121.223 -0.007 0.000 2.081 110 L HA -0.226 4.115 4.340 0.001 0.000 0.212 110 L C 2.032 178.903 176.870 0.003 0.000 1.080 110 L CA 1.209 56.047 54.840 -0.003 0.000 0.754 110 L CB -0.064 41.987 42.059 -0.013 0.000 0.893 110 L HN 0.062 nan 8.230 nan 0.000 0.433 111 V N -1.114 118.801 119.914 0.000 0.000 2.649 111 V HA -0.146 3.974 4.120 0.001 0.000 0.248 111 V C 2.471 178.575 176.094 0.016 0.000 1.054 111 V CA 1.223 63.526 62.300 0.006 0.000 1.073 111 V CB -0.583 31.240 31.823 -0.000 0.000 0.699 111 V HN 0.384 nan 8.190 nan 0.000 0.463 112 R N 0.283 120.791 120.500 0.013 0.000 2.066 112 R HA -0.127 4.213 4.340 0.001 0.000 0.232 112 R C 1.991 178.310 176.300 0.032 0.000 1.131 112 R CA 1.652 57.763 56.100 0.018 0.000 0.955 112 R CB -0.425 29.880 30.300 0.010 0.000 0.851 112 R HN 0.486 nan 8.270 nan 0.000 0.432 113 D N 0.483 120.906 120.400 0.037 0.000 2.219 113 D HA -0.069 4.571 4.640 0.001 0.000 0.205 113 D C 1.661 178.022 176.300 0.103 0.000 0.970 113 D CA 1.058 55.096 54.000 0.062 0.000 0.851 113 D CB -0.017 40.817 40.800 0.056 0.000 0.943 113 D HN 0.227 nan 8.370 nan 0.000 0.488 114 A N 1.088 123.953 122.820 0.075 0.000 1.897 114 A HA -0.136 4.184 4.320 0.001 0.000 0.215 114 A C 1.815 179.467 177.584 0.112 0.000 1.181 114 A CA 1.192 53.279 52.037 0.084 0.000 0.620 114 A CB -0.200 18.817 19.000 0.029 0.000 0.821 114 A HN -0.008 nan 8.150 nan 0.000 0.443 115 D N 0.059 120.503 120.400 0.074 0.000 2.178 115 D HA -0.127 4.513 4.640 0.001 0.000 0.201 115 D C 1.210 177.556 176.300 0.077 0.000 0.980 115 D CA 1.434 55.474 54.000 0.066 0.000 0.842 115 D CB -0.365 40.458 40.800 0.039 0.000 0.948 115 D HN 0.422 nan 8.370 nan 0.000 0.472 116 D N -0.398 120.049 120.400 0.078 0.000 2.117 116 D HA -0.117 4.523 4.640 0.001 0.000 0.197 116 D C 1.718 178.056 176.300 0.064 0.000 0.987 116 D CA 0.487 54.519 54.000 0.053 0.000 0.829 116 D CB -0.242 40.584 40.800 0.043 0.000 0.961 116 D HN 0.117 nan 8.370 nan 0.000 0.460 117 F N 0.310 120.263 119.950 0.005 0.000 2.102 117 F HA -0.215 4.312 4.527 0.000 0.000 0.298 117 F C 2.172 177.981 175.800 0.014 0.000 1.105 117 F CA 0.900 58.906 58.000 0.011 0.000 1.239 117 F CB -0.121 38.887 39.000 0.013 0.000 0.991 117 F HN -0.166 nan 8.300 nan 0.000 0.474 118 V N 0.356 120.433 119.914 0.272 0.000 2.231 118 V HA -0.392 3.728 4.120 0.001 0.000 0.248 118 V C 2.663 178.809 176.094 0.086 0.000 1.054 118 V CA 1.956 64.361 62.300 0.175 0.000 1.015 118 V CB -1.601 30.290 31.823 0.113 0.000 0.638 118 V HN 0.468 nan 8.190 nan 0.000 0.444 119 A N -0.212 122.635 122.820 0.046 0.000 1.873 119 A HA -0.222 4.098 4.320 0.001 0.000 0.218 119 A C 2.400 179.965 177.584 -0.032 0.000 1.193 119 A CA 2.577 54.617 52.037 0.005 0.000 0.629 119 A CB -0.927 18.070 19.000 -0.005 0.000 0.826 119 A HN 0.348 nan 8.150 nan 0.000 0.447 120 V N -0.258 119.610 119.914 -0.076 0.000 2.255 120 V HA -0.263 3.858 4.120 0.001 0.000 0.247 120 V C 3.064 179.079 176.094 -0.131 0.000 1.051 120 V CA 2.124 64.336 62.300 -0.147 0.000 1.018 120 V CB -1.361 30.303 31.823 -0.266 0.000 0.641 120 V HN 0.649 nan 8.190 nan 0.000 0.445 121 A N -0.545 122.227 122.820 -0.080 0.000 1.972 121 A HA -0.163 4.158 4.320 0.001 0.000 0.219 121 A C 2.195 179.816 177.584 0.062 0.000 1.169 121 A CA 1.830 53.895 52.037 0.046 0.000 0.635 121 A CB -0.523 18.606 19.000 0.215 0.000 0.810 121 A HN 0.527 nan 8.150 nan 0.000 0.446 122 I N -0.553 120.037 120.570 0.035 0.000 2.193 122 I HA -0.230 3.941 4.170 0.001 0.000 0.240 122 I C 2.979 179.078 176.117 -0.031 0.000 1.084 122 I CA 0.949 62.266 61.300 0.028 0.000 1.365 122 I CB -0.407 37.608 38.000 0.025 0.000 1.064 122 I HN 0.346 nan 8.210 nan 0.000 0.410 123 A N 0.875 123.656 122.820 -0.065 0.000 1.997 123 A HA -0.214 4.106 4.320 0.001 0.000 0.221 123 A C 2.308 179.779 177.584 -0.190 0.000 1.172 123 A CA 2.176 54.151 52.037 -0.104 0.000 0.645 123 A CB -1.400 17.538 19.000 -0.104 0.000 0.813 123 A HN 0.531 nan 8.150 nan 0.000 0.454 124 G N -1.642 106.998 108.800 -0.267 0.000 2.425 124 G HA2 0.304 4.265 3.960 0.001 0.000 0.213 124 G HA3 0.304 4.265 3.960 0.001 0.000 0.213 124 G C 0.490 174.867 174.900 -0.872 0.000 1.201 124 G CA 0.793 45.511 45.100 -0.636 0.000 0.799 124 G HN 0.422 nan 8.290 nan 0.000 0.534 125 F N 0.000 119.951 119.950 0.002 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.004 58.000 0.007 0.000 1.383 125 F CB 0.000 39.007 39.000 0.012 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574