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 1vsa_1_S DATA FIRST_RESID 1 DATA SEQUENCE MRVKMHVKKG DTVLVASGKY KGRVGKVKEV LPKKYAVIVE GVNIVKKAVR DATA SEQUENCE VSPKYPQGGF IEKEAPLHAS KVRPICPACG KPTRVRKKFL ENGKKIRVCA DATA SEQUENCE KCG 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 0.071 120.563 120.500 -0.013 0.000 2.728 2 R HA 0.474 4.814 4.340 0.000 0.000 0.274 2 R C -1.479 174.813 176.300 -0.013 0.000 1.032 2 R CA -0.374 55.719 56.100 -0.012 0.000 0.866 2 R CB 2.062 32.354 30.300 -0.013 0.000 1.263 2 R HN 0.502 nan 8.270 nan 0.000 0.475 3 V N 0.964 120.873 119.914 -0.010 0.000 2.223 3 V HA 0.493 4.613 4.120 0.000 0.000 0.249 3 V C -0.391 175.696 176.094 -0.013 0.000 1.233 3 V CA -0.115 62.181 62.300 -0.007 0.000 1.131 3 V CB 0.058 31.880 31.823 -0.002 0.000 1.298 3 V HN 0.510 nan 8.190 nan 0.000 0.498 4 K N 4.065 124.452 120.400 -0.022 0.000 2.731 4 K HA 0.659 4.979 4.320 0.000 0.000 0.257 4 K C -0.702 175.858 176.600 -0.067 0.000 1.032 4 K CA -0.185 56.079 56.287 -0.038 0.000 0.983 4 K CB 1.820 34.297 32.500 -0.038 0.000 1.248 4 K HN 0.693 nan 8.250 nan 0.000 0.484 5 M N 1.590 121.141 119.600 -0.082 0.000 2.410 5 M HA 0.383 4.863 4.480 0.000 0.000 0.170 5 M C -0.234 175.885 176.300 -0.301 0.000 2.127 5 M CA -0.183 55.016 55.300 -0.169 0.000 1.208 5 M CB 0.681 33.251 32.600 -0.051 0.000 1.436 5 M HN 0.623 nan 8.290 nan 0.000 0.631 6 H N -0.917 118.151 119.070 -0.002 0.000 4.162 6 H HA 0.652 5.208 4.556 0.000 0.000 0.374 6 H C -0.250 175.061 175.328 -0.028 0.000 1.389 6 H CA 0.538 56.572 56.048 -0.024 0.000 1.108 6 H CB 0.600 30.331 29.762 -0.052 0.000 0.909 6 H HN 0.343 nan 8.280 nan 0.000 0.731 7 V N -1.323 118.672 119.914 0.135 0.000 6.095 7 V HA 0.432 4.552 4.120 0.000 0.000 0.305 7 V C -0.334 175.757 176.094 -0.005 0.000 1.648 7 V CA -0.545 61.779 62.300 0.040 0.000 0.696 7 V CB 1.496 33.333 31.823 0.023 0.000 1.427 7 V HN 0.692 nan 8.190 nan 0.000 0.409 8 K N 0.714 121.099 120.400 -0.024 0.000 2.288 8 K HA 0.542 4.862 4.320 0.000 0.000 0.234 8 K C 0.807 177.372 176.600 -0.059 0.000 1.037 8 K CA -0.222 56.044 56.287 -0.036 0.000 0.914 8 K CB 1.948 34.434 32.500 -0.023 0.000 1.197 8 K HN 0.795 nan 8.250 nan 0.000 0.471 9 K N -0.035 120.334 120.400 -0.052 0.000 2.101 9 K HA -0.093 4.227 4.320 0.000 0.000 0.226 9 K C 1.336 177.903 176.600 -0.055 0.000 0.919 9 K CA 1.203 57.457 56.287 -0.055 0.000 1.062 9 K CB -1.477 31.002 32.500 -0.035 0.000 0.698 9 K HN 0.916 nan 8.250 nan 0.000 0.597 10 G N 0.754 109.530 108.800 -0.040 0.000 5.206 10 G HA2 -0.452 3.508 3.960 0.000 0.000 0.328 10 G HA3 -0.452 3.508 3.960 0.000 0.000 0.328 10 G C 0.950 175.827 174.900 -0.038 0.000 1.382 10 G CA 1.263 46.341 45.100 -0.037 0.000 0.994 10 G HN 0.718 nan 8.290 nan 0.000 0.800 11 D N -2.680 117.691 120.400 -0.049 0.000 2.042 11 D HA 0.276 4.916 4.640 0.000 0.000 0.351 11 D C 1.552 177.813 176.300 -0.066 0.000 1.053 11 D CA 1.859 55.831 54.000 -0.047 0.000 0.903 11 D CB 0.226 41.002 40.800 -0.039 0.000 1.749 11 D HN 0.773 nan 8.370 nan 0.000 0.537 12 T N -0.273 114.226 114.554 -0.092 0.000 13.815 12 T HA -0.292 4.058 4.350 0.000 0.000 0.419 12 T C -0.084 174.548 174.700 -0.113 0.000 1.441 12 T CA 1.421 63.438 62.100 -0.137 0.000 2.340 12 T CB -1.099 67.670 68.868 -0.164 0.000 2.774 12 T HN 0.531 nan 8.240 nan 0.000 0.428 13 V N 0.384 120.237 119.914 -0.102 0.000 2.850 13 V HA 0.299 4.419 4.120 0.000 0.000 0.233 13 V C -0.818 175.243 176.094 -0.054 0.000 1.924 13 V CA -0.327 61.933 62.300 -0.067 0.000 0.752 13 V CB 0.673 32.459 31.823 -0.062 0.000 1.229 13 V HN 0.910 nan 8.190 nan 0.000 0.564 14 L N 6.934 128.141 121.223 -0.027 0.000 2.452 14 L HA 0.855 5.195 4.340 0.000 0.000 0.267 14 L C -0.141 176.720 176.870 -0.015 0.000 1.188 14 L CA 0.834 55.670 54.840 -0.006 0.000 0.821 14 L CB 1.612 43.682 42.059 0.017 0.000 1.102 14 L HN 0.602 nan 8.230 nan 0.000 0.470 15 V N 2.714 122.618 119.914 -0.016 0.000 3.103 15 V HA 0.838 4.958 4.120 0.000 0.000 0.311 15 V C -0.917 175.113 176.094 -0.105 0.000 1.322 15 V CA -0.315 61.946 62.300 -0.064 0.000 1.063 15 V CB 2.246 34.032 31.823 -0.061 0.000 1.090 15 V HN 1.061 nan 8.190 nan 0.000 0.462 16 A N 0.854 123.520 122.820 -0.256 0.000 2.690 16 A HA 0.611 4.931 4.320 0.000 0.000 0.342 16 A C 0.349 177.746 177.584 -0.313 0.000 1.410 16 A CA 0.106 51.874 52.037 -0.449 0.000 0.958 16 A CB 0.417 18.603 19.000 -1.356 0.000 1.153 16 A HN 0.779 nan 8.150 nan 0.000 0.497 17 S N 0.602 116.218 115.700 -0.141 0.000 2.540 17 S HA 0.412 4.882 4.470 0.000 0.000 0.218 17 S C 1.184 175.764 174.600 -0.033 0.000 0.977 17 S CA 0.519 58.629 58.200 -0.151 0.000 0.918 17 S CB 0.482 63.582 63.200 -0.167 0.000 0.806 17 S HN 1.661 nan 8.310 nan 0.000 0.496 18 G N 0.974 109.816 108.800 0.071 0.000 2.789 18 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 18 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 18 G C 0.491 175.525 174.900 0.223 0.000 0.980 18 G CA 0.136 45.337 45.100 0.170 0.000 0.848 18 G HN 0.229 nan 8.290 nan 0.000 0.591 19 K N -0.808 119.758 120.400 0.277 0.000 2.363 19 K HA 0.644 4.964 4.320 0.000 0.000 0.215 19 K C 0.238 177.103 176.600 0.442 0.000 1.179 19 K CA 0.400 56.835 56.287 0.247 0.000 0.856 19 K CB 0.528 33.100 32.500 0.120 0.000 1.371 19 K HN 0.500 nan 8.250 nan 0.000 0.455 20 Y N -0.401 119.899 120.300 -0.000 0.000 2.585 20 Y HA -0.156 4.394 4.550 0.000 0.000 0.333 20 Y C -0.497 175.407 175.900 0.006 0.000 1.553 20 Y CA 0.112 58.212 58.100 0.000 0.000 1.534 20 Y CB -0.728 37.731 38.460 -0.001 0.000 2.010 20 Y HN 0.298 nan 8.280 nan 0.000 0.410 21 K N -1.020 119.458 120.400 0.130 0.000 2.217 21 K HA 0.085 4.405 4.320 0.000 0.000 0.777 21 K C -0.129 176.490 176.600 0.032 0.000 2.546 21 K CA 0.773 57.106 56.287 0.076 0.000 1.648 21 K CB -0.908 31.645 32.500 0.088 0.000 2.776 21 K HN 1.413 nan 8.250 nan 0.000 0.158 22 G N 0.704 109.517 108.800 0.022 0.000 2.617 22 G HA2 0.687 4.647 3.960 0.000 0.000 0.306 22 G HA3 0.687 4.647 3.960 0.000 0.000 0.306 22 G C -1.379 173.527 174.900 0.010 0.000 1.360 22 G CA -0.394 44.710 45.100 0.006 0.000 0.983 22 G HN 0.553 nan 8.290 nan 0.000 0.496 23 R N 1.067 121.570 120.500 0.006 0.000 2.831 23 R HA 0.673 5.013 4.340 0.000 0.000 0.266 23 R C -0.797 175.497 176.300 -0.010 0.000 1.051 23 R CA -0.643 55.461 56.100 0.007 0.000 0.943 23 R CB 2.051 32.368 30.300 0.029 0.000 1.228 23 R HN 0.563 nan 8.270 nan 0.000 0.467 24 V N 0.950 120.859 119.914 -0.008 0.000 3.237 24 V HA 0.413 4.533 4.120 0.000 0.000 0.305 24 V C 0.633 176.709 176.094 -0.030 0.000 1.096 24 V CA 0.775 63.062 62.300 -0.022 0.000 1.130 24 V CB 1.114 32.928 31.823 -0.015 0.000 1.048 24 V HN 0.879 nan 8.190 nan 0.000 0.484 25 G N 2.516 111.286 108.800 -0.049 0.000 2.621 25 G HA2 0.394 4.354 3.960 0.000 0.000 0.271 25 G HA3 0.394 4.354 3.960 0.000 0.000 0.271 25 G C -0.032 174.848 174.900 -0.034 0.000 1.236 25 G CA 0.445 45.505 45.100 -0.066 0.000 0.958 25 G HN 1.008 nan 8.290 nan 0.000 0.512 26 K N -2.508 117.872 120.400 -0.034 0.000 2.873 26 K HA 0.371 4.691 4.320 0.000 0.000 0.241 26 K C -0.301 176.300 176.600 0.002 0.000 1.985 26 K CA 0.537 56.824 56.287 0.001 0.000 1.171 26 K CB 0.819 33.341 32.500 0.036 0.000 2.288 26 K HN 0.701 nan 8.250 nan 0.000 0.422 27 V N 0.402 120.324 119.914 0.014 0.000 3.178 27 V HA 0.680 4.800 4.120 0.000 0.000 0.302 27 V C -2.318 173.814 176.094 0.063 0.000 1.262 27 V CA -1.043 61.276 62.300 0.032 0.000 1.030 27 V CB 1.923 33.778 31.823 0.054 0.000 1.074 27 V HN 0.407 nan 8.190 nan 0.000 0.438 28 K N 1.044 121.494 120.400 0.084 0.000 2.580 28 K HA 0.503 4.823 4.320 0.000 0.000 0.258 28 K C -1.268 175.426 176.600 0.156 0.000 0.936 28 K CA -0.409 55.985 56.287 0.179 0.000 0.852 28 K CB 2.557 35.072 32.500 0.024 0.000 1.329 28 K HN 1.144 nan 8.250 nan 0.000 0.430 29 E N 0.706 121.017 120.200 0.186 0.000 2.249 29 E HA 0.500 4.850 4.350 0.000 0.000 0.263 29 E C -0.522 176.145 176.600 0.112 0.000 0.950 29 E CA -1.069 55.396 56.400 0.108 0.000 0.827 29 E CB 1.946 31.686 29.700 0.067 0.000 1.220 29 E HN 0.158 nan 8.360 nan 0.000 0.411 30 V N 1.406 121.360 119.914 0.067 0.000 3.379 30 V HA -0.035 4.085 4.120 0.000 0.000 0.249 30 V C 1.963 178.068 176.094 0.018 0.000 1.184 30 V CA -0.054 62.276 62.300 0.050 0.000 1.106 30 V CB -0.374 31.471 31.823 0.036 0.000 0.826 30 V HN 0.698 nan 8.190 nan 0.000 0.465 31 L N 1.379 122.609 121.223 0.011 0.000 2.017 31 L HA -0.188 4.152 4.340 0.000 0.000 0.234 31 L C 0.474 177.337 176.870 -0.012 0.000 1.097 31 L CA 2.953 57.793 54.840 -0.001 0.000 0.816 31 L CB -2.650 39.408 42.059 -0.001 0.000 0.914 31 L HN 0.426 nan 8.230 nan 0.000 0.444 32 P HA 0.056 nan 4.420 nan 0.000 0.272 32 P C 0.280 177.544 177.300 -0.060 0.000 1.276 32 P CA 0.328 63.404 63.100 -0.040 0.000 0.871 32 P CB 0.638 32.310 31.700 -0.047 0.000 1.313 33 K N -1.320 119.052 120.400 -0.046 0.000 3.510 33 K HA -0.081 4.239 4.320 0.000 0.000 0.280 33 K C -0.032 176.444 176.600 -0.206 0.000 1.307 33 K CA 0.503 56.762 56.287 -0.047 0.000 0.955 33 K CB -1.656 30.812 32.500 -0.053 0.000 1.363 33 K HN 0.263 nan 8.250 nan 0.000 0.492 34 K N 0.485 120.748 120.400 -0.228 0.000 2.219 34 K HA 0.375 4.695 4.320 0.000 0.000 0.258 34 K C 0.157 176.581 176.600 -0.293 0.000 1.008 34 K CA 0.265 56.315 56.287 -0.396 0.000 0.928 34 K CB 0.226 32.608 32.500 -0.197 0.000 0.983 34 K HN 0.175 nan 8.250 nan 0.000 0.484 35 Y N -2.673 117.633 120.300 0.011 0.000 2.566 35 Y HA 0.631 5.181 4.550 0.000 0.000 0.303 35 Y C -1.622 174.290 175.900 0.019 0.000 1.609 35 Y CA -1.346 56.763 58.100 0.016 0.000 1.079 35 Y CB 0.250 38.721 38.460 0.019 0.000 3.725 35 Y HN 0.617 nan 8.280 nan 0.000 0.279 36 A N -0.313 122.781 122.820 0.456 0.000 2.544 36 A HA 0.790 5.110 4.320 0.000 0.000 0.291 36 A C -1.448 176.225 177.584 0.147 0.000 1.055 36 A CA -0.198 51.994 52.037 0.258 0.000 0.651 36 A CB 1.179 20.278 19.000 0.165 0.000 1.296 36 A HN 2.271 nan 8.150 nan 0.000 0.431 37 V N -0.175 119.818 119.914 0.131 0.000 5.349 37 V HA 0.394 4.514 4.120 0.000 0.000 0.311 37 V C 0.387 176.569 176.094 0.146 0.000 1.082 37 V CA 0.170 62.526 62.300 0.093 0.000 1.755 37 V CB -1.230 30.607 31.823 0.024 0.000 0.289 37 V HN 2.659 nan 8.190 nan 0.000 0.452 38 I N 0.847 121.563 120.570 0.243 0.000 4.898 38 I HA -0.478 3.692 4.170 0.000 0.000 0.039 38 I C 2.036 178.387 176.117 0.391 0.000 0.635 38 I CA 3.474 65.065 61.300 0.484 0.000 0.252 38 I CB -1.096 37.090 38.000 0.312 0.000 0.343 38 I HN 0.747 nan 8.210 nan 0.000 0.151 39 V N -0.275 119.825 119.914 0.310 0.000 2.471 39 V HA -0.432 3.688 4.120 0.000 0.000 0.214 39 V C 1.211 177.301 176.094 -0.006 0.000 0.965 39 V CA 2.420 64.818 62.300 0.163 0.000 1.099 39 V CB -1.505 30.379 31.823 0.101 0.000 0.953 39 V HN 0.822 nan 8.190 nan 0.000 0.498 40 E N 2.542 122.720 120.200 -0.037 0.000 3.306 40 E HA -0.060 4.290 4.350 0.000 0.000 0.230 40 E C 0.383 176.797 176.600 -0.310 0.000 0.992 40 E CA 0.944 57.280 56.400 -0.107 0.000 0.938 40 E CB -0.345 29.319 29.700 -0.060 0.000 0.904 40 E HN 0.687 nan 8.360 nan 0.000 0.568 41 G N 3.362 112.010 108.800 -0.252 0.000 2.356 41 G HA2 0.431 4.391 3.960 0.000 0.000 0.300 41 G HA3 0.431 4.391 3.960 0.000 0.000 0.300 41 G C -0.676 174.090 174.900 -0.223 0.000 1.107 41 G CA -0.400 44.503 45.100 -0.328 0.000 0.960 41 G HN 0.325 nan 8.290 nan 0.000 0.418 42 V N 2.869 122.622 119.914 -0.269 0.000 2.851 42 V HA 0.409 4.529 4.120 0.000 0.000 0.307 42 V C -1.011 175.020 176.094 -0.104 0.000 1.129 42 V CA -1.153 61.062 62.300 -0.142 0.000 0.932 42 V CB 2.423 34.176 31.823 -0.117 0.000 1.024 42 V HN 1.003 nan 8.190 nan 0.000 0.426 43 N N 3.471 122.145 118.700 -0.044 0.000 2.399 43 N HA 0.613 5.353 4.740 0.000 0.000 0.284 43 N C -0.737 174.776 175.510 0.004 0.000 1.025 43 N CA -0.798 52.250 53.050 -0.004 0.000 0.885 43 N CB 1.785 40.284 38.487 0.019 0.000 1.339 43 N HN 0.713 nan 8.380 nan 0.000 0.487 44 I N 0.191 120.770 120.570 0.014 0.000 2.287 44 I HA 0.368 4.538 4.170 0.000 0.000 0.290 44 I C 0.082 176.215 176.117 0.027 0.000 1.069 44 I CA -1.437 59.872 61.300 0.015 0.000 1.237 44 I CB 0.699 38.708 38.000 0.014 0.000 1.418 44 I HN 0.405 nan 8.210 nan 0.000 0.481 45 V N 3.628 123.556 119.914 0.024 0.000 2.452 45 V HA 0.135 4.255 4.120 0.000 0.000 0.286 45 V C 0.746 176.860 176.094 0.033 0.000 0.995 45 V CA -0.260 62.059 62.300 0.032 0.000 1.116 45 V CB -0.796 31.040 31.823 0.020 0.000 0.954 45 V HN 0.799 nan 8.190 nan 0.000 0.473 46 K N 3.653 124.083 120.400 0.051 0.000 2.181 46 K HA 0.235 4.555 4.320 0.000 0.000 0.239 46 K C 0.339 176.965 176.600 0.043 0.000 1.073 46 K CA -0.333 55.986 56.287 0.052 0.000 0.839 46 K CB 0.488 33.032 32.500 0.073 0.000 1.116 46 K HN 0.846 nan 8.250 nan 0.000 0.518 47 K N -0.427 119.998 120.400 0.042 0.000 2.642 47 K HA 0.316 4.636 4.320 0.000 0.000 0.273 47 K C -0.074 176.549 176.600 0.038 0.000 1.029 47 K CA -0.276 56.027 56.287 0.026 0.000 1.071 47 K CB 0.841 33.353 32.500 0.019 0.000 1.451 47 K HN 0.567 nan 8.250 nan 0.000 0.559 48 A N 1.518 124.350 122.820 0.020 0.000 2.305 48 A HA 0.191 4.511 4.320 0.000 0.000 0.236 48 A C 0.182 177.806 177.584 0.066 0.000 1.392 48 A CA -0.182 51.871 52.037 0.027 0.000 1.205 48 A CB -1.130 17.872 19.000 0.002 0.000 0.881 48 A HN 0.308 nan 8.150 nan 0.000 0.558 49 V N -0.764 119.203 119.914 0.089 0.000 3.743 49 V HA 0.464 4.584 4.120 0.000 0.000 0.274 49 V C 1.530 177.692 176.094 0.113 0.000 1.001 49 V CA -0.174 62.175 62.300 0.081 0.000 0.890 49 V CB 0.690 32.549 31.823 0.061 0.000 1.225 49 V HN 0.684 nan 8.190 nan 0.000 0.411 50 R N -2.453 118.088 120.500 0.068 0.000 2.073 50 R HA 0.071 4.411 4.340 0.000 0.000 0.091 50 R C 1.273 177.575 176.300 0.004 0.000 0.842 50 R CA 0.395 56.517 56.100 0.037 0.000 2.683 50 R CB -0.327 29.999 30.300 0.043 0.000 1.313 50 R HN 0.413 nan 8.270 nan 0.000 0.513 51 V N 1.456 121.378 119.914 0.013 0.000 2.250 51 V HA -0.323 3.797 4.120 0.000 0.000 0.253 51 V C 1.418 177.509 176.094 -0.005 0.000 1.065 51 V CA 2.221 64.524 62.300 0.004 0.000 1.039 51 V CB -0.547 31.282 31.823 0.009 0.000 0.647 51 V HN 0.235 nan 8.190 nan 0.000 0.446 52 S N 0.845 116.545 115.700 -0.000 0.000 2.592 52 S HA 0.042 4.512 4.470 0.000 0.000 0.247 52 S C -0.589 173.995 174.600 -0.027 0.000 1.322 52 S CA 0.281 58.477 58.200 -0.006 0.000 0.973 52 S CB -0.695 62.509 63.200 0.007 0.000 0.971 52 S HN 0.425 nan 8.310 nan 0.000 0.545 53 P HA -0.081 nan 4.420 nan 0.000 0.221 53 P C 0.254 177.489 177.300 -0.108 0.000 1.141 53 P CA 1.652 64.720 63.100 -0.055 0.000 0.794 53 P CB 0.107 31.783 31.700 -0.039 0.000 0.764 54 K N -3.491 116.841 120.400 -0.113 0.000 4.871 54 K HA 0.057 4.377 4.320 0.000 0.000 0.634 54 K C -0.027 176.513 176.600 -0.099 0.000 0.978 54 K CA -0.677 55.481 56.287 -0.214 0.000 0.948 54 K CB -0.871 31.326 32.500 -0.504 0.000 1.812 54 K HN -0.175 nan 8.250 nan 0.000 0.841 55 Y N 0.234 120.538 120.300 0.007 0.000 2.861 55 Y HA 0.179 4.729 4.550 0.000 0.000 0.513 55 Y C -1.694 174.211 175.900 0.008 0.000 1.122 55 Y CA 0.230 58.334 58.100 0.007 0.000 2.157 55 Y CB -2.333 36.130 38.460 0.006 0.000 1.706 55 Y HN 0.486 nan 8.280 nan 0.000 0.727 56 P HA 0.054 nan 4.420 nan 0.000 0.274 56 P C -1.228 176.218 177.300 0.243 0.000 1.260 56 P CA 0.015 63.241 63.100 0.210 0.000 0.793 56 P CB 0.619 32.324 31.700 0.008 0.000 1.048 57 Q N -1.797 118.075 119.800 0.119 0.000 3.158 57 Q HA -0.022 4.318 4.340 0.000 0.000 0.060 57 Q C -0.240 175.813 176.000 0.088 0.000 1.664 57 Q CA 0.343 56.205 55.803 0.099 0.000 0.269 57 Q CB -1.294 27.520 28.738 0.127 0.000 0.580 57 Q HN 0.791 nan 8.270 nan 0.000 0.322 58 G N 1.467 110.305 108.800 0.064 0.000 3.022 58 G HA2 0.901 4.861 3.960 0.000 0.000 0.157 58 G HA3 0.901 4.861 3.960 0.000 0.000 0.157 58 G C 0.229 175.168 174.900 0.066 0.000 1.468 58 G CA 0.290 45.425 45.100 0.060 0.000 1.058 58 G HN 1.088 nan 8.290 nan 0.000 0.581 59 G N -2.032 106.812 108.800 0.073 0.000 2.634 59 G HA2 0.455 4.415 3.960 0.000 0.000 0.309 59 G HA3 0.455 4.415 3.960 0.000 0.000 0.309 59 G C -0.978 174.006 174.900 0.139 0.000 1.299 59 G CA -0.658 44.505 45.100 0.105 0.000 0.798 59 G HN 0.607 nan 8.290 nan 0.000 0.490 60 F N 0.034 119.994 119.950 0.017 0.000 2.670 60 F HA 0.388 4.915 4.527 0.000 0.000 0.325 60 F C 0.839 176.651 175.800 0.020 0.000 1.125 60 F CA 1.487 59.498 58.000 0.018 0.000 1.345 60 F CB 0.208 39.218 39.000 0.017 0.000 1.019 60 F HN 0.529 nan 8.300 nan 0.000 0.640 61 I N -0.411 119.857 120.570 -0.502 0.000 3.670 61 I HA 0.246 4.416 4.170 0.000 0.000 0.305 61 I C -1.193 174.734 176.117 -0.316 0.000 1.232 61 I CA -0.466 60.721 61.300 -0.189 0.000 1.251 61 I CB 1.321 39.254 38.000 -0.111 0.000 1.113 61 I HN 0.561 nan 8.210 nan 0.000 0.389 62 E N 1.060 121.163 120.200 -0.161 0.000 2.373 62 E HA 0.384 4.734 4.350 0.000 0.000 0.272 62 E C -1.869 174.711 176.600 -0.033 0.000 1.231 62 E CA -0.701 55.654 56.400 -0.074 0.000 0.906 62 E CB 2.107 31.840 29.700 0.056 0.000 1.397 62 E HN 0.388 nan 8.360 nan 0.000 0.410 63 K N 1.254 121.658 120.400 0.007 0.000 2.726 63 K HA 0.221 4.541 4.320 0.000 0.000 0.301 63 K C -1.750 174.825 176.600 -0.043 0.000 1.202 63 K CA -0.126 56.140 56.287 -0.035 0.000 1.074 63 K CB 0.693 33.162 32.500 -0.051 0.000 1.395 63 K HN 0.418 nan 8.250 nan 0.000 0.428 64 E N 1.460 121.548 120.200 -0.187 0.000 2.373 64 E HA 0.553 4.903 4.350 0.000 0.000 0.272 64 E C -1.465 174.709 176.600 -0.710 0.000 1.231 64 E CA 0.343 56.604 56.400 -0.231 0.000 0.906 64 E CB 1.372 31.105 29.700 0.055 0.000 1.397 64 E HN 0.604 nan 8.360 nan 0.000 0.410 65 A N -0.113 122.431 122.820 -0.460 0.000 1.702 65 A HA 0.473 4.793 4.320 0.000 0.000 0.151 65 A C -2.258 175.301 177.584 -0.042 0.000 1.611 65 A CA 0.297 52.072 52.037 -0.436 0.000 1.414 65 A CB -0.801 18.034 19.000 -0.274 0.000 1.183 65 A HN 0.369 nan 8.150 nan 0.000 0.917 66 P HA 0.041 nan 4.420 nan 0.000 0.296 66 P C 0.490 177.725 177.300 -0.108 0.000 1.358 66 P CA -0.178 62.849 63.100 -0.122 0.000 0.876 66 P CB 0.196 31.755 31.700 -0.236 0.000 1.471 67 L N 0.258 121.352 121.223 -0.215 0.000 2.470 67 L HA 0.090 4.430 4.340 0.000 0.000 0.243 67 L C 0.061 176.831 176.870 -0.168 0.000 1.227 67 L CA 0.387 55.180 54.840 -0.078 0.000 0.824 67 L CB -0.849 41.218 42.059 0.014 0.000 1.175 67 L HN 0.637 nan 8.230 nan 0.000 0.503 68 H N -0.481 118.641 119.070 0.086 0.000 4.127 68 H HA 0.155 4.711 4.556 0.000 0.000 0.469 68 H C -0.748 174.594 175.328 0.024 0.000 1.501 68 H CA 0.158 56.234 56.048 0.046 0.000 1.381 68 H CB -1.239 28.553 29.762 0.050 0.000 2.288 68 H HN 0.842 nan 8.280 nan 0.000 0.465 69 A N -0.061 122.826 122.820 0.112 0.000 2.483 69 A HA 0.862 5.182 4.320 0.000 0.000 0.306 69 A C -0.816 176.756 177.584 -0.020 0.000 1.137 69 A CA 0.152 52.197 52.037 0.013 0.000 0.626 69 A CB 1.819 20.791 19.000 -0.047 0.000 1.352 69 A HN 0.279 nan 8.150 nan 0.000 0.508 70 S N -1.285 114.378 115.700 -0.063 0.000 3.003 70 S HA 0.748 5.218 4.470 0.000 0.000 0.313 70 S C -1.719 172.831 174.600 -0.084 0.000 1.230 70 S CA 0.322 58.487 58.200 -0.059 0.000 0.977 70 S CB 1.062 64.242 63.200 -0.033 0.000 1.340 70 S HN 1.453 nan 8.310 nan 0.000 0.608 71 K N 0.479 120.844 120.400 -0.058 0.000 2.399 71 K HA 0.682 5.002 4.320 0.000 0.000 0.260 71 K C -1.174 175.403 176.600 -0.039 0.000 1.049 71 K CA -0.640 55.612 56.287 -0.058 0.000 0.890 71 K CB 0.703 33.170 32.500 -0.055 0.000 1.430 71 K HN 0.521 nan 8.250 nan 0.000 0.459 72 V N 1.582 121.475 119.914 -0.036 0.000 2.607 72 V HA 0.608 4.728 4.120 0.000 0.000 0.289 72 V C -1.093 174.989 176.094 -0.020 0.000 1.053 72 V CA -0.164 62.121 62.300 -0.026 0.000 0.996 72 V CB 0.192 32.000 31.823 -0.025 0.000 0.995 72 V HN 0.880 nan 8.190 nan 0.000 0.476 73 R N 3.640 124.130 120.500 -0.015 0.000 2.277 73 R HA 0.254 4.594 4.340 0.000 0.000 0.170 73 R C -2.316 173.978 176.300 -0.009 0.000 1.190 73 R CA -0.671 55.422 56.100 -0.012 0.000 0.724 73 R CB -2.104 28.189 30.300 -0.011 0.000 1.385 73 R HN 0.537 nan 8.270 nan 0.000 0.357 74 P HA -0.328 nan 4.420 nan 0.000 0.245 74 P C 1.555 178.852 177.300 -0.005 0.000 1.163 74 P CA 1.065 64.162 63.100 -0.006 0.000 1.148 74 P CB 0.137 31.834 31.700 -0.004 0.000 0.639 75 I N -1.220 119.348 120.570 -0.003 0.000 4.611 75 I HA -0.403 3.767 4.170 0.000 0.000 0.085 75 I C 0.915 177.030 176.117 -0.003 0.000 0.664 75 I CA 1.923 63.222 61.300 -0.002 0.000 0.634 75 I CB -0.958 37.041 38.000 -0.001 0.000 0.542 75 I HN 0.263 nan 8.210 nan 0.000 0.218 76 C N 0.961 120.259 119.300 -0.002 0.000 2.912 76 C HA 0.155 4.615 4.460 0.000 0.000 0.285 76 C C -1.329 173.659 174.990 -0.004 0.000 1.422 76 C CA -0.824 58.193 59.018 -0.002 0.000 2.039 76 C CB -1.459 26.280 27.740 -0.002 0.000 2.177 76 C HN 0.512 nan 8.230 nan 0.000 0.703 77 P HA 0.463 nan 4.420 nan 0.000 0.312 77 P C -1.118 176.179 177.300 -0.005 0.000 1.307 77 P CA -0.034 63.063 63.100 -0.005 0.000 0.738 77 P CB 0.296 31.994 31.700 -0.004 0.000 1.422 78 A N -1.613 121.205 122.820 -0.005 0.000 2.454 78 A HA 0.660 4.980 4.320 0.000 0.000 0.302 78 A C -0.437 177.146 177.584 -0.002 0.000 1.079 78 A CA -0.324 51.711 52.037 -0.005 0.000 0.731 78 A CB 0.442 19.438 19.000 -0.008 0.000 1.299 78 A HN 0.540 nan 8.150 nan 0.000 0.413 79 C N -0.662 118.638 119.300 -0.001 0.000 3.933 79 C HA 0.921 5.381 4.460 0.000 0.000 0.208 79 C C 1.641 176.633 174.990 0.003 0.000 3.191 79 C CA 0.511 59.530 59.018 0.001 0.000 1.883 79 C CB 0.955 28.696 27.740 0.001 0.000 3.793 79 C HN 1.143 nan 8.230 nan 0.000 0.469 80 G N -0.093 108.709 108.800 0.003 0.000 3.414 80 G HA2 0.609 4.569 3.960 0.000 0.000 0.196 80 G HA3 0.609 4.569 3.960 0.000 0.000 0.196 80 G C -1.528 173.372 174.900 0.000 0.000 1.486 80 G CA -0.208 44.894 45.100 0.004 0.000 0.811 80 G HN 0.706 nan 8.290 nan 0.000 0.704 81 K N 1.508 121.908 120.400 -0.000 0.000 2.707 81 K HA 0.289 4.609 4.320 0.000 0.000 0.283 81 K C -2.746 173.853 176.600 -0.002 0.000 1.105 81 K CA -1.106 55.179 56.287 -0.004 0.000 1.018 81 K CB 2.639 35.134 32.500 -0.008 0.000 1.315 81 K HN 0.327 nan 8.250 nan 0.000 0.495 82 P HA 0.114 nan 4.420 nan 0.000 0.312 82 P C -0.049 177.254 177.300 0.004 0.000 1.307 82 P CA -0.160 62.942 63.100 0.003 0.000 0.738 82 P CB 0.403 32.106 31.700 0.006 0.000 1.422 83 T N -2.673 111.886 114.554 0.008 0.000 2.819 83 T HA 0.743 5.093 4.350 0.000 0.000 0.271 83 T C -0.378 174.334 174.700 0.020 0.000 0.986 83 T CA -0.812 61.295 62.100 0.012 0.000 0.989 83 T CB 0.764 69.639 68.868 0.011 0.000 1.396 83 T HN 0.338 nan 8.240 nan 0.000 0.597 84 R N -0.468 120.048 120.500 0.026 0.000 2.574 84 R HA 0.728 5.068 4.340 0.000 0.000 0.288 84 R C -0.070 176.247 176.300 0.029 0.000 1.004 84 R CA -0.864 55.257 56.100 0.035 0.000 0.895 84 R CB 1.309 31.642 30.300 0.056 0.000 1.191 84 R HN 0.430 nan 8.270 nan 0.000 0.444 85 V N 0.960 120.889 119.914 0.025 0.000 2.948 85 V HA 0.298 4.418 4.120 0.000 0.000 0.234 85 V C 0.742 176.846 176.094 0.018 0.000 1.205 85 V CA 0.341 62.653 62.300 0.019 0.000 1.234 85 V CB 0.004 31.835 31.823 0.014 0.000 1.020 85 V HN 0.608 nan 8.190 nan 0.000 0.491 86 R N 0.033 120.543 120.500 0.018 0.000 2.582 86 R HA 0.351 4.691 4.340 0.000 0.000 0.453 86 R C 0.275 176.583 176.300 0.013 0.000 0.969 86 R CA -0.015 56.092 56.100 0.012 0.000 1.113 86 R CB 0.046 30.351 30.300 0.007 0.000 1.507 86 R HN 0.386 nan 8.270 nan 0.000 0.587 87 K N -0.284 120.131 120.400 0.025 0.000 2.727 87 K HA 0.281 4.601 4.320 0.000 0.000 0.299 87 K C 0.629 177.250 176.600 0.035 0.000 0.996 87 K CA -0.817 55.488 56.287 0.030 0.000 1.212 87 K CB 0.260 32.785 32.500 0.041 0.000 1.529 87 K HN -0.226 nan 8.250 nan 0.000 0.646 88 K N 0.961 121.398 120.400 0.061 0.000 2.269 88 K HA -0.156 4.164 4.320 0.000 0.000 0.230 88 K C -0.174 176.447 176.600 0.035 0.000 0.812 88 K CA 1.649 57.978 56.287 0.071 0.000 0.996 88 K CB -0.745 31.888 32.500 0.222 0.000 0.541 88 K HN 0.276 nan 8.250 nan 0.000 0.801 89 F N 1.678 121.628 119.950 0.000 0.000 2.471 89 F HA 0.104 4.631 4.527 0.000 0.000 0.365 89 F C 1.225 177.026 175.800 0.000 0.000 1.095 89 F CA -0.232 57.768 58.000 0.000 0.000 1.174 89 F CB 0.017 39.018 39.000 0.000 0.000 1.105 89 F HN 0.181 nan 8.300 nan 0.000 0.535 90 L N 1.569 122.852 121.223 0.100 0.000 3.045 90 L HA -0.377 3.963 4.340 0.000 0.000 0.232 90 L C 1.361 178.271 176.870 0.067 0.000 3.384 90 L CA 2.411 57.290 54.840 0.066 0.000 0.793 90 L CB -1.126 40.974 42.059 0.068 0.000 2.550 90 L HN 0.777 nan 8.230 nan 0.000 0.401 91 E N -0.808 119.437 120.200 0.076 0.000 3.632 91 E HA 0.135 4.485 4.350 0.000 0.000 0.149 91 E C -0.894 175.736 176.600 0.049 0.000 0.970 91 E CA -0.010 56.422 56.400 0.053 0.000 1.498 91 E CB 0.026 29.747 29.700 0.035 0.000 1.095 91 E HN 0.698 nan 8.360 nan 0.000 0.399 92 N N -0.912 117.827 118.700 0.066 0.000 3.204 92 N HA 0.762 5.502 4.740 0.000 0.000 0.285 92 N C 0.337 175.852 175.510 0.009 0.000 1.536 92 N CA -0.136 52.937 53.050 0.037 0.000 0.832 92 N CB 1.451 39.962 38.487 0.039 0.000 1.645 92 N HN 0.145 nan 8.380 nan 0.000 0.586 93 G N -0.578 108.199 108.800 -0.039 0.000 2.318 93 G HA2 0.240 4.200 3.960 0.000 0.000 0.367 93 G HA3 0.240 4.200 3.960 0.000 0.000 0.367 93 G C -1.914 172.939 174.900 -0.078 0.000 1.260 93 G CA -0.345 44.692 45.100 -0.105 0.000 1.055 93 G HN 0.899 nan 8.290 nan 0.000 0.484 94 K N -0.867 119.476 120.400 -0.096 0.000 1.524 94 K HA 0.023 4.343 4.320 0.000 0.000 1.052 94 K C -0.884 175.676 176.600 -0.067 0.000 0.740 94 K CA 0.390 56.639 56.287 -0.063 0.000 0.829 94 K CB -0.439 32.038 32.500 -0.038 0.000 3.513 94 K HN 0.786 nan 8.250 nan 0.000 0.101 95 K N 5.007 125.370 120.400 -0.062 0.000 3.253 95 K HA 0.199 4.519 4.320 0.000 0.000 0.174 95 K C -0.220 176.356 176.600 -0.039 0.000 1.071 95 K CA -0.627 55.627 56.287 -0.055 0.000 0.836 95 K CB 0.452 32.909 32.500 -0.072 0.000 0.922 95 K HN 0.583 nan 8.250 nan 0.000 0.565 96 I N 2.539 123.092 120.570 -0.029 0.000 7.683 96 I HA -0.274 3.896 4.170 0.000 0.000 0.126 96 I C -1.160 174.945 176.117 -0.021 0.000 1.653 96 I CA 1.296 62.583 61.300 -0.022 0.000 2.302 96 I CB -0.246 37.738 38.000 -0.027 0.000 3.342 96 I HN 0.722 nan 8.210 nan 0.000 0.243 97 R N 5.631 126.122 120.500 -0.015 0.000 2.919 97 R HA 0.793 5.133 4.340 0.000 0.000 0.260 97 R C 0.164 176.459 176.300 -0.009 0.000 1.067 97 R CA -0.295 55.798 56.100 -0.012 0.000 1.003 97 R CB 0.517 30.811 30.300 -0.010 0.000 1.192 97 R HN 0.104 nan 8.270 nan 0.000 0.488 98 V N -1.119 118.791 119.914 -0.007 0.000 2.256 98 V HA -0.038 4.082 4.120 0.000 0.000 0.240 98 V C 1.070 177.163 176.094 -0.003 0.000 1.036 98 V CA 1.489 63.786 62.300 -0.005 0.000 1.008 98 V CB -0.362 31.459 31.823 -0.004 0.000 0.648 98 V HN 0.935 nan 8.190 nan 0.000 0.453 99 C N -1.997 117.302 119.300 -0.001 0.000 4.118 99 C HA 0.632 5.092 4.460 0.000 0.000 0.383 99 C C 1.090 176.081 174.990 0.002 0.000 3.019 99 C CA 0.172 59.190 59.018 0.001 0.000 1.604 99 C CB -0.818 26.923 27.740 0.001 0.000 2.368 99 C HN 0.582 nan 8.230 nan 0.000 0.317 100 A N 0.635 123.456 122.820 0.002 0.000 1.803 100 A HA 0.627 4.947 4.320 0.000 0.000 0.202 100 A C 0.845 178.433 177.584 0.007 0.000 1.802 100 A CA 0.921 52.961 52.037 0.005 0.000 1.096 100 A CB 0.235 19.238 19.000 0.005 0.000 1.046 100 A HN 0.373 nan 8.150 nan 0.000 0.568 101 K N -0.359 120.044 120.400 0.005 0.000 3.409 101 K HA 0.149 4.469 4.320 0.000 0.000 0.132 101 K C -0.631 175.971 176.600 0.003 0.000 1.237 101 K CA 0.409 56.700 56.287 0.007 0.000 0.781 101 K CB -0.458 32.052 32.500 0.017 0.000 0.918 101 K HN 1.005 nan 8.250 nan 0.000 0.375 102 C N -2.706 116.592 119.300 -0.002 0.000 3.256 102 C HA 0.996 5.456 4.460 0.000 0.000 0.354 102 C C 0.306 175.290 174.990 -0.010 0.000 4.167 102 C CA 0.028 59.043 59.018 -0.005 0.000 1.360 102 C CB 0.993 28.733 27.740 -0.000 0.000 4.682 102 C HN 0.459 nan 8.230 nan 0.000 0.466 103 G N 0.000 108.794 108.800 -0.010 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925