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 2qp1_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 51.872 52.037 -0.276 0.000 0.836 1 A CB 0.000 18.692 19.000 -0.513 0.000 0.831 2 A N 1.605 124.467 122.820 0.070 0.000 2.517 2 A HA 0.269 4.589 4.320 -0.000 0.000 0.284 2 A C 1.218 178.883 177.584 0.136 0.000 1.195 2 A CA 0.842 52.931 52.037 0.086 0.000 0.873 2 A CB -0.490 18.536 19.000 0.043 0.000 1.055 2 A HN 0.445 nan 8.150 nan 0.000 0.538 3 K N 1.228 121.728 120.400 0.167 0.000 2.228 3 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 3 K C 0.142 176.720 176.600 -0.036 0.000 1.045 3 K CA 0.970 57.289 56.287 0.054 0.000 0.931 3 K CB -0.121 32.377 32.500 -0.003 0.000 0.727 3 K HN 0.674 nan 8.250 nan 0.000 0.458 4 I N 2.216 122.784 120.570 -0.003 0.000 2.555 4 I HA 0.153 4.323 4.170 -0.000 0.000 0.275 4 I C 0.393 176.515 176.117 0.007 0.000 1.082 4 I CA -0.420 60.872 61.300 -0.013 0.000 1.167 4 I CB 0.707 38.701 38.000 -0.011 0.000 1.312 4 I HN -0.011 nan 8.210 nan 0.000 0.493 5 R N 2.472 122.978 120.500 0.009 0.000 3.271 5 R HA 0.112 4.452 4.340 -0.000 0.000 0.245 5 R C 1.335 177.643 176.300 0.015 0.000 1.112 5 R CA -0.230 55.880 56.100 0.017 0.000 1.102 5 R CB 0.366 30.676 30.300 0.018 0.000 0.928 5 R HN 0.423 nan 8.270 nan 0.000 0.497 6 R N 1.059 121.567 120.500 0.015 0.000 2.247 6 R HA -0.132 4.208 4.340 -0.000 0.000 0.179 6 R C -0.207 176.104 176.300 0.018 0.000 0.910 6 R CA 1.859 57.968 56.100 0.014 0.000 1.095 6 R CB -0.948 29.360 30.300 0.013 0.000 0.663 6 R HN 0.628 nan 8.270 nan 0.000 0.538 7 D N 1.129 121.541 120.400 0.019 0.000 2.429 7 D HA 0.119 4.759 4.640 -0.000 0.000 0.253 7 D C -1.079 175.241 176.300 0.033 0.000 1.294 7 D CA 0.439 54.454 54.000 0.024 0.000 1.063 7 D CB 0.123 40.936 40.800 0.022 0.000 1.096 7 D HN 0.190 nan 8.370 nan 0.000 0.516 8 D N 1.337 121.759 120.400 0.038 0.000 2.469 8 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 8 D C -0.238 176.108 176.300 0.077 0.000 1.173 8 D CA -0.737 53.295 54.000 0.054 0.000 0.882 8 D CB 1.102 41.924 40.800 0.037 0.000 1.129 8 D HN 0.185 nan 8.370 nan 0.000 0.549 9 E N 2.197 122.462 120.200 0.109 0.000 2.406 9 E HA 0.133 4.483 4.350 -0.000 0.000 0.247 9 E C -0.377 176.336 176.600 0.188 0.000 1.160 9 E CA -0.206 56.285 56.400 0.151 0.000 0.950 9 E CB -0.023 29.808 29.700 0.219 0.000 0.993 9 E HN 0.241 nan 8.360 nan 0.000 0.472 10 V N 2.786 122.767 119.914 0.112 0.000 2.966 10 V HA 0.347 4.467 4.120 -0.000 0.000 0.317 10 V C 0.985 177.100 176.094 0.036 0.000 1.070 10 V CA -0.777 61.580 62.300 0.096 0.000 1.008 10 V CB 1.588 33.440 31.823 0.047 0.000 1.070 10 V HN 0.698 nan 8.190 nan 0.000 0.457 11 I N 0.552 121.137 120.570 0.024 0.000 3.172 11 I HA 0.294 4.464 4.170 -0.000 0.000 0.278 11 I C 0.401 176.489 176.117 -0.048 0.000 1.174 11 I CA 0.808 62.066 61.300 -0.069 0.000 1.445 11 I CB 1.129 39.102 38.000 -0.046 0.000 1.175 11 I HN 0.726 nan 8.210 nan 0.000 0.447 12 V N 1.417 121.323 119.914 -0.013 0.000 3.471 12 V HA -0.264 3.856 4.120 -0.000 0.000 0.497 12 V C -0.802 175.284 176.094 -0.013 0.000 0.682 12 V CA -0.025 62.267 62.300 -0.013 0.000 2.046 12 V CB -0.923 30.887 31.823 -0.022 0.000 2.481 12 V HN 0.302 nan 8.190 nan 0.000 0.506 13 L N 3.654 124.872 121.223 -0.008 0.000 2.613 13 L HA 0.683 5.023 4.340 -0.000 0.000 0.275 13 L C -0.078 176.788 176.870 -0.006 0.000 1.453 13 L CA 0.956 55.792 54.840 -0.006 0.000 0.725 13 L CB 1.369 43.428 42.059 -0.001 0.000 1.013 13 L HN 0.932 nan 8.230 nan 0.000 0.520 14 T N -1.480 113.069 114.554 -0.009 0.000 2.565 14 T HA 0.759 5.109 4.350 -0.000 0.000 0.266 14 T C 0.294 174.989 174.700 -0.009 0.000 0.905 14 T CA 0.105 62.201 62.100 -0.007 0.000 1.122 14 T CB 1.046 69.910 68.868 -0.007 0.000 1.437 14 T HN 0.304 nan 8.240 nan 0.000 0.506 15 G N 0.383 109.179 108.800 -0.008 0.000 2.621 15 G HA2 0.473 4.433 3.960 -0.000 0.000 0.271 15 G HA3 0.473 4.433 3.960 -0.000 0.000 0.271 15 G C 0.119 175.014 174.900 -0.009 0.000 1.236 15 G CA 0.041 45.136 45.100 -0.008 0.000 0.958 15 G HN 0.851 nan 8.290 nan 0.000 0.512 16 K N -0.773 119.622 120.400 -0.009 0.000 5.335 16 K HA -0.234 4.086 4.320 -0.000 0.000 0.272 16 K C 0.477 177.069 176.600 -0.013 0.000 0.665 16 K CA 2.188 58.469 56.287 -0.009 0.000 0.885 16 K CB -1.562 30.933 32.500 -0.008 0.000 0.784 16 K HN 0.562 nan 8.250 nan 0.000 0.859 17 D N 3.158 123.550 120.400 -0.014 0.000 2.600 17 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 17 D C 1.195 177.482 176.300 -0.022 0.000 1.119 17 D CA 0.120 54.109 54.000 -0.019 0.000 1.051 17 D CB 0.535 41.323 40.800 -0.019 0.000 1.106 17 D HN 0.174 nan 8.370 nan 0.000 0.491 18 K N 1.075 121.463 120.400 -0.021 0.000 2.008 18 K HA -0.058 4.262 4.320 -0.000 0.000 0.226 18 K C 1.156 177.739 176.600 -0.029 0.000 0.994 18 K CA 0.753 57.027 56.287 -0.021 0.000 1.069 18 K CB -0.613 31.876 32.500 -0.018 0.000 0.760 18 K HN 0.354 nan 8.250 nan 0.000 0.465 19 G N 2.649 111.428 108.800 -0.035 0.000 3.458 19 G HA2 0.095 4.055 3.960 -0.000 0.000 0.256 19 G HA3 0.095 4.055 3.960 -0.000 0.000 0.256 19 G C 0.201 175.054 174.900 -0.078 0.000 0.938 19 G CA -0.187 44.883 45.100 -0.051 0.000 1.890 19 G HN 0.185 nan 8.290 nan 0.000 0.639 20 K N 0.419 120.774 120.400 -0.076 0.000 2.918 20 K HA 0.650 4.970 4.320 -0.000 0.000 0.318 20 K C 0.568 177.083 176.600 -0.141 0.000 0.995 20 K CA -0.599 55.633 56.287 -0.091 0.000 1.187 20 K CB 0.399 32.863 32.500 -0.060 0.000 1.413 20 K HN 0.265 nan 8.250 nan 0.000 0.556 21 R N -1.252 119.173 120.500 -0.125 0.000 2.633 21 R HA 0.506 4.846 4.340 -0.000 0.000 0.255 21 R C -1.390 174.866 176.300 -0.073 0.000 1.106 21 R CA -0.272 55.736 56.100 -0.154 0.000 0.959 21 R CB 1.509 31.642 30.300 -0.278 0.000 1.259 21 R HN 0.790 nan 8.270 nan 0.000 0.453 22 G N 2.193 110.974 108.800 -0.032 0.000 2.489 22 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 22 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 22 G C -1.912 173.003 174.900 0.026 0.000 1.487 22 G CA -0.898 44.201 45.100 -0.002 0.000 0.795 22 G HN 0.245 nan 8.290 nan 0.000 0.513 23 K N 0.543 120.960 120.400 0.029 0.000 2.248 23 K HA 0.504 4.824 4.320 -0.000 0.000 0.281 23 K C 0.263 176.878 176.600 0.026 0.000 1.054 23 K CA -0.496 55.813 56.287 0.036 0.000 0.903 23 K CB 1.710 34.231 32.500 0.035 0.000 1.077 23 K HN 0.319 nan 8.250 nan 0.000 0.474 24 V N 5.428 125.358 119.914 0.028 0.000 2.434 24 V HA -0.091 4.029 4.120 -0.000 0.000 0.281 24 V C 1.375 177.479 176.094 0.017 0.000 1.005 24 V CA 0.333 62.645 62.300 0.020 0.000 1.089 24 V CB -0.056 31.779 31.823 0.019 0.000 0.978 24 V HN 0.709 nan 8.190 nan 0.000 0.474 25 K N 4.037 124.445 120.400 0.013 0.000 1.984 25 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 25 K C 0.541 177.147 176.600 0.010 0.000 1.046 25 K CA 1.592 57.886 56.287 0.011 0.000 0.934 25 K CB 0.017 32.522 32.500 0.009 0.000 0.717 25 K HN 0.962 nan 8.250 nan 0.000 0.438 26 N N -0.723 117.982 118.700 0.009 0.000 2.648 26 N HA 0.108 4.848 4.740 -0.000 0.000 0.272 26 N C -1.275 174.239 175.510 0.007 0.000 1.118 26 N CA -0.497 52.558 53.050 0.008 0.000 0.973 26 N CB 1.895 40.386 38.487 0.007 0.000 1.565 26 N HN -0.184 nan 8.380 nan 0.000 0.542 27 V N 3.471 123.389 119.914 0.007 0.000 2.637 27 V HA 0.315 4.435 4.120 -0.000 0.000 0.296 27 V C -0.096 176.001 176.094 0.005 0.000 1.046 27 V CA -0.063 62.240 62.300 0.006 0.000 1.066 27 V CB 0.536 32.363 31.823 0.008 0.000 0.968 27 V HN 0.587 nan 8.190 nan 0.000 0.483 28 L N 6.392 127.617 121.223 0.004 0.000 2.325 28 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 28 L C 1.736 178.607 176.870 0.002 0.000 1.054 28 L CA 0.060 54.902 54.840 0.003 0.000 0.804 28 L CB 1.770 43.831 42.059 0.002 0.000 1.200 28 L HN 0.931 nan 8.230 nan 0.000 0.436 29 S N 0.008 115.709 115.700 0.001 0.000 2.407 29 S HA -0.253 4.217 4.470 -0.000 0.000 0.235 29 S C 1.960 176.560 174.600 -0.000 0.000 1.036 29 S CA 1.468 59.669 58.200 0.000 0.000 1.013 29 S CB -0.586 62.613 63.200 -0.000 0.000 0.820 29 S HN 0.859 nan 8.310 nan 0.000 0.476 30 S N 1.429 117.129 115.700 0.000 0.000 2.387 30 S HA 0.159 4.629 4.470 -0.000 0.000 0.230 30 S C 1.856 176.456 174.600 0.000 0.000 1.035 30 S CA 1.557 59.757 58.200 -0.000 0.000 1.014 30 S CB -1.086 62.114 63.200 -0.000 0.000 0.836 30 S HN 1.558 nan 8.310 nan 0.000 0.466 31 G N 0.409 109.209 108.800 0.001 0.000 2.705 31 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.193 31 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.193 31 G C -0.177 174.724 174.900 0.002 0.000 1.015 31 G CA -0.282 44.818 45.100 0.001 0.000 0.743 31 G HN 0.564 nan 8.290 nan 0.000 0.476 32 K N 1.273 121.673 120.400 0.001 0.000 2.298 32 K HA 0.560 4.880 4.320 -0.000 0.000 0.280 32 K C 0.344 176.945 176.600 0.002 0.000 1.032 32 K CA -0.018 56.270 56.287 0.001 0.000 0.958 32 K CB 2.359 34.859 32.500 0.000 0.000 0.978 32 K HN 0.601 nan 8.250 nan 0.000 0.472 33 V N 0.622 120.538 119.914 0.003 0.000 2.581 33 V HA 0.520 4.640 4.120 -0.000 0.000 0.303 33 V C -0.227 175.869 176.094 0.004 0.000 1.041 33 V CA -0.973 61.329 62.300 0.004 0.000 0.907 33 V CB 1.143 32.969 31.823 0.006 0.000 0.994 33 V HN 0.592 nan 8.190 nan 0.000 0.442 34 I N 4.581 125.154 120.570 0.005 0.000 2.291 34 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 34 I C -0.185 175.936 176.117 0.006 0.000 1.050 34 I CA -0.580 60.723 61.300 0.005 0.000 1.245 34 I CB 1.274 39.277 38.000 0.005 0.000 1.405 34 I HN 0.437 nan 8.210 nan 0.000 0.478 35 V N 4.777 124.694 119.914 0.005 0.000 2.567 35 V HA 0.130 4.250 4.120 -0.000 0.000 0.289 35 V C 0.493 176.590 176.094 0.004 0.000 1.049 35 V CA -0.725 61.578 62.300 0.006 0.000 0.969 35 V CB 1.494 33.319 31.823 0.004 0.000 0.995 35 V HN 0.672 nan 8.190 nan 0.000 0.471 36 E N 3.389 123.593 120.200 0.006 0.000 2.498 36 E HA 0.280 4.630 4.350 -0.000 0.000 0.252 36 E C 0.918 177.518 176.600 0.001 0.000 1.025 36 E CA 1.055 57.458 56.400 0.005 0.000 0.938 36 E CB -0.230 29.475 29.700 0.008 0.000 0.947 36 E HN 1.109 nan 8.360 nan 0.000 0.478 37 G N 4.701 113.501 108.800 0.000 0.000 2.325 37 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.274 37 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.274 37 G C 0.302 175.198 174.900 -0.006 0.000 0.921 37 G CA 0.549 45.648 45.100 -0.002 0.000 1.340 37 G HN 0.617 nan 8.290 nan 0.000 0.447 38 I N -0.774 119.793 120.570 -0.005 0.000 4.916 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.335 38 I C 0.936 177.050 176.117 -0.006 0.000 1.274 38 I CA 0.087 61.382 61.300 -0.008 0.000 1.365 38 I CB 0.686 38.681 38.000 -0.008 0.000 1.395 38 I HN 0.203 nan 8.210 nan 0.000 0.485 39 N N 0.247 118.946 118.700 -0.003 0.000 2.451 39 N HA 0.325 5.065 4.740 -0.000 0.000 0.271 39 N C -0.899 174.611 175.510 0.001 0.000 1.410 39 N CA -0.224 52.825 53.050 -0.002 0.000 0.884 39 N CB 0.390 38.876 38.487 -0.001 0.000 1.332 39 N HN -0.002 nan 8.380 nan 0.000 0.498 40 L N 0.659 121.884 121.223 0.002 0.000 2.514 40 L HA 0.141 4.481 4.340 -0.000 0.000 0.280 40 L C 0.455 177.330 176.870 0.008 0.000 1.223 40 L CA 0.135 54.978 54.840 0.005 0.000 0.864 40 L CB 0.015 42.076 42.059 0.004 0.000 1.118 40 L HN -0.016 nan 8.230 nan 0.000 0.494 41 V N -0.608 119.314 119.914 0.014 0.000 2.817 41 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 41 V C -0.479 175.637 176.094 0.037 0.000 1.151 41 V CA -1.420 60.893 62.300 0.021 0.000 0.929 41 V CB 1.626 33.458 31.823 0.016 0.000 1.030 41 V HN 0.545 nan 8.190 nan 0.000 0.427 42 K N 3.404 123.835 120.400 0.051 0.000 2.395 42 K HA 0.296 4.616 4.320 -0.000 0.000 0.283 42 K C 0.028 176.717 176.600 0.148 0.000 1.068 42 K CA 0.364 56.701 56.287 0.083 0.000 1.039 42 K CB 0.148 32.706 32.500 0.096 0.000 0.924 42 K HN 0.594 nan 8.250 nan 0.000 0.468 43 K N 2.157 122.638 120.400 0.134 0.000 2.123 43 K HA 0.206 4.526 4.320 -0.000 0.000 0.259 43 K C -0.791 175.970 176.600 0.269 0.000 0.960 43 K CA -0.806 55.587 56.287 0.176 0.000 0.872 43 K CB 1.002 33.551 32.500 0.082 0.000 1.079 43 K HN 0.484 nan 8.250 nan 0.000 0.440 44 H N 2.016 121.085 119.070 -0.001 0.000 2.638 44 H HA 0.109 4.665 4.556 -0.000 0.000 0.242 44 H C -0.082 175.246 175.328 -0.001 0.000 1.610 44 H CA -0.322 55.726 56.048 -0.001 0.000 1.275 44 H CB 0.291 30.052 29.762 -0.001 0.000 1.583 44 H HN 0.160 nan 8.280 nan 0.000 0.556 45 Q N 2.878 122.724 119.800 0.078 0.000 2.300 45 Q HA -0.015 4.325 4.340 -0.000 0.000 0.262 45 Q C -0.008 176.011 176.000 0.031 0.000 1.109 45 Q CA -0.056 55.773 55.803 0.045 0.000 0.905 45 Q CB 0.250 29.002 28.738 0.024 0.000 1.280 45 Q HN 0.532 nan 8.270 nan 0.000 0.426 46 K N 6.932 127.353 120.400 0.036 0.000 2.368 46 K HA 0.219 4.539 4.320 -0.000 0.000 0.282 46 K C -2.180 174.428 176.600 0.014 0.000 1.035 46 K CA -1.275 55.027 56.287 0.025 0.000 0.973 46 K CB 0.578 33.094 32.500 0.026 0.000 0.957 46 K HN 0.352 nan 8.250 nan 0.000 0.474 47 P HA -0.076 nan 4.420 nan 0.000 0.268 47 P C -0.521 176.782 177.300 0.006 0.000 1.205 47 P CA -0.230 62.873 63.100 0.005 0.000 0.771 47 P CB 1.065 32.766 31.700 0.002 0.000 0.858 48 V N 4.875 124.792 119.914 0.005 0.000 2.217 48 V HA 0.239 4.359 4.120 -0.000 0.000 0.264 48 V C -2.295 173.801 176.094 0.003 0.000 1.107 48 V CA -2.745 59.558 62.300 0.005 0.000 0.913 48 V CB 0.036 31.862 31.823 0.005 0.000 1.153 48 V HN 0.379 nan 8.190 nan 0.000 0.469 49 P HA 0.050 nan 4.420 nan 0.000 0.245 49 P C 0.105 177.406 177.300 0.002 0.000 1.123 49 P CA 1.162 64.263 63.100 0.002 0.000 0.853 49 P CB 0.119 31.820 31.700 0.002 0.000 0.786 50 A N 3.527 126.348 122.820 0.001 0.000 2.331 50 A HA 0.257 4.577 4.320 -0.000 0.000 0.222 50 A C -0.008 177.576 177.584 0.001 0.000 2.613 50 A CA -0.380 51.657 52.037 0.001 0.000 1.791 50 A CB -0.965 18.036 19.000 0.002 0.000 0.519 50 A HN 0.460 nan 8.150 nan 0.000 0.763 51 L N -1.241 119.983 121.223 0.001 0.000 0.588 51 L HA -0.319 4.021 4.340 -0.000 0.000 0.356 51 L C 0.546 177.416 176.870 0.000 0.000 0.994 51 L CA 1.044 55.885 54.840 0.000 0.000 1.223 51 L CB -0.160 41.899 42.059 0.000 0.000 0.021 51 L HN 0.818 nan 8.230 nan 0.000 0.092 52 N N -0.487 118.213 118.700 0.000 0.000 2.650 52 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 52 N C -0.277 175.233 175.510 0.000 0.000 1.155 52 N CA 1.576 54.626 53.050 0.000 0.000 0.747 52 N CB -0.886 37.601 38.487 0.000 0.000 1.132 52 N HN 0.586 nan 8.380 nan 0.000 0.564 53 Q N 0.017 119.817 119.800 0.000 0.000 2.425 53 Q HA 0.359 4.699 4.340 -0.000 0.000 0.254 53 Q C -1.730 174.269 176.000 -0.001 0.000 1.032 53 Q CA -1.413 54.390 55.803 0.001 0.000 0.798 53 Q CB 1.707 30.446 28.738 0.001 0.000 1.210 53 Q HN 0.053 nan 8.270 nan 0.000 0.491 54 P HA -0.009 nan 4.420 nan 0.000 0.202 54 P C 0.180 177.478 177.300 -0.005 0.000 1.189 54 P CA 1.327 64.425 63.100 -0.004 0.000 0.921 54 P CB -0.132 31.565 31.700 -0.004 0.000 0.756 55 G N -0.304 108.494 108.800 -0.004 0.000 2.963 55 G HA2 0.234 4.194 3.960 -0.000 0.000 0.262 55 G HA3 0.234 4.194 3.960 -0.000 0.000 0.262 55 G C 0.032 174.923 174.900 -0.015 0.000 1.043 55 G CA -0.230 44.868 45.100 -0.005 0.000 1.223 55 G HN 0.757 nan 8.290 nan 0.000 0.574 56 G N -0.711 108.077 108.800 -0.020 0.000 3.107 56 G HA2 0.724 4.684 3.960 -0.000 0.000 0.233 56 G HA3 0.724 4.684 3.960 -0.000 0.000 0.233 56 G C -0.517 174.346 174.900 -0.062 0.000 1.168 56 G CA -0.713 44.362 45.100 -0.042 0.000 0.801 56 G HN 0.815 nan 8.290 nan 0.000 0.605 57 I N 2.075 122.595 120.570 -0.083 0.000 2.412 57 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 57 I C 0.261 176.354 176.117 -0.039 0.000 1.063 57 I CA -0.458 60.780 61.300 -0.104 0.000 1.193 57 I CB 0.992 38.879 38.000 -0.188 0.000 1.370 57 I HN 0.036 nan 8.210 nan 0.000 0.479 58 V N 4.488 124.398 119.914 -0.007 0.000 3.751 58 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 58 V C 0.442 176.545 176.094 0.015 0.000 1.010 58 V CA -0.282 62.021 62.300 0.005 0.000 1.015 58 V CB 0.826 32.657 31.823 0.012 0.000 1.240 58 V HN 0.767 nan 8.190 nan 0.000 0.438 59 E N 0.147 120.356 120.200 0.015 0.000 2.683 59 E HA 0.341 4.691 4.350 -0.000 0.000 0.389 59 E C -1.180 175.427 176.600 0.013 0.000 1.040 59 E CA -0.356 56.055 56.400 0.018 0.000 0.739 59 E CB 0.745 30.452 29.700 0.012 0.000 1.597 59 E HN 0.596 nan 8.360 nan 0.000 0.381 60 K N 0.979 121.388 120.400 0.015 0.000 2.354 60 K HA 0.392 4.712 4.320 -0.000 0.000 0.238 60 K C 0.137 176.743 176.600 0.009 0.000 1.068 60 K CA -0.651 55.642 56.287 0.010 0.000 0.925 60 K CB 0.712 33.218 32.500 0.010 0.000 1.286 60 K HN 0.259 nan 8.250 nan 0.000 0.500 61 E N -0.304 119.900 120.200 0.007 0.000 2.816 61 E HA 0.270 4.620 4.350 -0.000 0.000 0.260 61 E C -0.088 176.514 176.600 0.005 0.000 1.414 61 E CA -0.007 56.396 56.400 0.005 0.000 1.074 61 E CB 0.287 29.989 29.700 0.004 0.000 1.123 61 E HN 0.562 nan 8.360 nan 0.000 0.664 62 A N -1.301 121.521 122.820 0.003 0.000 2.533 62 A HA 0.519 4.839 4.320 -0.000 0.000 0.180 62 A C 0.269 177.854 177.584 0.001 0.000 1.566 62 A CA 0.772 52.810 52.037 0.002 0.000 1.153 62 A CB 0.010 19.010 19.000 0.001 0.000 1.462 62 A HN 1.157 nan 8.150 nan 0.000 0.523 63 A N -1.178 121.643 122.820 0.001 0.000 2.443 63 A HA 0.130 4.450 4.320 -0.000 0.000 0.686 63 A C -0.528 177.056 177.584 -0.000 0.000 0.144 63 A CA 0.806 52.843 52.037 0.001 0.000 0.033 63 A CB -1.415 17.586 19.000 0.002 0.000 3.972 63 A HN 1.965 nan 8.150 nan 0.000 0.548 64 I N 0.679 121.249 120.570 -0.001 0.000 2.969 64 I HA 0.527 4.697 4.170 -0.000 0.000 0.307 64 I C 0.038 176.155 176.117 -0.001 0.000 1.149 64 I CA -0.631 60.668 61.300 -0.001 0.000 1.008 64 I CB 1.864 39.862 38.000 -0.003 0.000 1.232 64 I HN 0.833 nan 8.210 nan 0.000 0.435 65 Q N 4.665 124.465 119.800 -0.001 0.000 2.264 65 Q HA -0.008 4.332 4.340 -0.000 0.000 0.296 65 Q C 1.359 177.358 176.000 -0.001 0.000 1.103 65 Q CA 0.344 56.146 55.803 -0.001 0.000 0.967 65 Q CB 0.260 28.997 28.738 -0.001 0.000 1.090 65 Q HN 0.742 nan 8.270 nan 0.000 0.379 66 V N 3.714 123.628 119.914 0.000 0.000 2.428 66 V HA -0.324 3.796 4.120 -0.000 0.000 0.255 66 V C 2.107 178.199 176.094 -0.003 0.000 1.080 66 V CA 2.732 65.032 62.300 -0.000 0.000 1.083 66 V CB -0.508 31.316 31.823 0.001 0.000 0.665 66 V HN 0.962 nan 8.190 nan 0.000 0.461 67 S N -0.602 115.096 115.700 -0.003 0.000 2.584 67 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 67 S C 1.497 176.094 174.600 -0.005 0.000 0.975 67 S CA 1.358 59.555 58.200 -0.004 0.000 0.949 67 S CB -0.670 62.529 63.200 -0.003 0.000 0.761 67 S HN 0.784 nan 8.310 nan 0.000 0.536 68 N N 0.980 119.678 118.700 -0.004 0.000 2.482 68 N HA 0.136 4.876 4.740 -0.000 0.000 0.179 68 N C 1.139 176.648 175.510 -0.003 0.000 1.039 68 N CA 0.998 54.046 53.050 -0.003 0.000 0.884 68 N CB 0.381 38.866 38.487 -0.004 0.000 1.113 68 N HN 0.535 nan 8.380 nan 0.000 0.440 69 V N -0.606 119.308 119.914 -0.001 0.000 3.751 69 V HA 0.808 4.928 4.120 -0.000 0.000 0.274 69 V C 0.063 176.161 176.094 0.007 0.000 0.960 69 V CA -0.713 61.589 62.300 0.003 0.000 0.960 69 V CB 0.546 32.372 31.823 0.006 0.000 1.244 69 V HN 0.175 nan 8.190 nan 0.000 0.417 70 A N 0.630 123.463 122.820 0.022 0.000 2.560 70 A HA 0.564 4.884 4.320 -0.000 0.000 0.300 70 A C -0.630 177.007 177.584 0.088 0.000 1.062 70 A CA -0.499 51.558 52.037 0.033 0.000 0.767 70 A CB 0.549 19.576 19.000 0.046 0.000 1.288 70 A HN 1.676 nan 8.150 nan 0.000 0.396 71 I N 0.395 121.003 120.570 0.062 0.000 2.664 71 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 71 I C -0.176 176.206 176.117 0.440 0.000 1.154 71 I CA 0.038 61.434 61.300 0.161 0.000 1.402 71 I CB -0.044 37.931 38.000 -0.042 0.000 1.395 71 I HN 0.524 nan 8.210 nan 0.000 0.545 72 F N 7.969 128.044 119.950 0.209 0.000 2.445 72 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 72 F C 1.294 177.148 175.800 0.090 0.000 1.101 72 F CA -1.246 56.840 58.000 0.143 0.000 1.177 72 F CB 0.527 39.561 39.000 0.056 0.000 1.110 72 F HN 0.676 nan 8.300 nan 0.000 0.522 73 N N 4.803 123.149 118.700 -0.591 0.000 2.392 73 N HA 0.210 4.950 4.740 -0.000 0.000 0.177 73 N C 1.319 176.232 175.510 -0.995 0.000 1.066 73 N CA 0.516 52.962 53.050 -1.006 0.000 0.895 73 N CB 0.190 37.635 38.487 -1.736 0.000 0.988 73 N HN 0.734 nan 8.380 nan 0.000 0.457 74 A N 0.721 122.593 122.820 -1.579 0.000 3.292 74 A HA -0.380 3.940 4.320 -0.000 0.000 0.241 74 A C 1.958 179.241 177.584 -0.503 0.000 0.569 74 A CA 1.658 52.985 52.037 -1.183 0.000 1.149 74 A CB -2.398 16.149 19.000 -0.754 0.000 1.321 74 A HN 0.743 nan 8.150 nan 0.000 0.679 75 A N -2.111 120.428 122.820 -0.468 0.000 2.172 75 A HA 0.303 4.623 4.320 -0.000 0.000 0.216 75 A C 1.626 179.077 177.584 -0.222 0.000 1.154 75 A CA 2.396 54.257 52.037 -0.293 0.000 0.701 75 A CB -0.512 18.311 19.000 -0.296 0.000 0.789 75 A HN 1.228 nan 8.150 nan 0.000 0.465 76 T N -2.384 112.025 114.554 -0.243 0.000 3.130 76 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 76 T C 1.012 175.698 174.700 -0.024 0.000 0.936 76 T CA 0.393 62.422 62.100 -0.118 0.000 0.897 76 T CB 0.545 69.345 68.868 -0.113 0.000 1.178 76 T HN 1.346 nan 8.240 nan 0.000 0.543 77 G N 2.440 111.240 108.800 0.000 0.000 2.323 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.292 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.292 77 G C 0.083 175.200 174.900 0.362 0.000 1.040 77 G CA 0.990 46.273 45.100 0.304 0.000 0.942 77 G HN 0.467 nan 8.290 nan 0.000 0.506 78 K N -1.819 118.793 120.400 0.353 0.000 2.398 78 K HA 0.779 5.099 4.320 -0.000 0.000 0.264 78 K C -1.155 175.632 176.600 0.312 0.000 0.766 78 K CA 0.187 56.649 56.287 0.292 0.000 0.607 78 K CB 0.353 32.941 32.500 0.146 0.000 1.312 78 K HN 1.199 nan 8.250 nan 0.000 0.334 79 A N 0.871 123.841 122.820 0.249 0.000 2.435 79 A HA 0.638 4.958 4.320 -0.000 0.000 0.304 79 A C -1.719 176.023 177.584 0.262 0.000 1.064 79 A CA -0.395 51.845 52.037 0.338 0.000 0.727 79 A CB 1.194 20.330 19.000 0.227 0.000 1.284 79 A HN 0.457 nan 8.150 nan 0.000 0.415 80 D N 2.306 122.923 120.400 0.362 0.000 2.607 80 D HA 0.299 4.939 4.640 -0.000 0.000 0.318 80 D C 0.657 176.881 176.300 -0.127 0.000 1.212 80 D CA -0.195 53.901 54.000 0.160 0.000 0.861 80 D CB 0.342 41.342 40.800 0.332 0.000 1.064 80 D HN 0.607 nan 8.370 nan 0.000 0.500 81 R N -0.820 119.586 120.500 -0.156 0.000 3.657 81 R HA -0.259 4.081 4.340 -0.000 0.000 0.533 81 R C 0.420 176.436 176.300 -0.474 0.000 0.241 81 R CA 0.978 56.925 56.100 -0.255 0.000 1.659 81 R CB -1.642 28.529 30.300 -0.215 0.000 0.920 81 R HN 0.222 nan 8.270 nan 0.000 0.599 82 V N -1.161 118.419 119.914 -0.556 0.000 5.317 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.120 82 V C 0.765 176.214 176.094 -1.074 0.000 1.105 82 V CA 0.644 62.474 62.300 -0.783 0.000 1.161 82 V CB -0.413 30.988 31.823 -0.702 0.000 1.653 82 V HN 1.371 nan 8.190 nan 0.000 0.610 83 G N 0.826 108.997 108.800 -1.048 0.000 2.731 83 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 83 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 83 G C -1.135 173.197 174.900 -0.948 0.000 1.395 83 G CA -0.177 44.329 45.100 -0.990 0.000 0.870 83 G HN 0.520 nan 8.290 nan 0.000 0.591 84 F N 1.440 121.564 119.950 0.290 0.000 2.565 84 F HA 0.978 5.505 4.527 0.000 0.000 0.313 84 F C 0.507 176.535 175.800 0.380 0.000 1.091 84 F CA -0.924 57.269 58.000 0.321 0.000 0.915 84 F CB 2.578 41.661 39.000 0.139 0.000 1.208 84 F HN 0.711 nan 8.300 nan 0.000 0.453 85 R N 2.232 123.010 120.500 0.465 0.000 5.088 85 R HA 0.227 4.567 4.340 -0.000 0.000 0.249 85 R C -1.924 174.547 176.300 0.286 0.000 0.938 85 R CA -1.217 55.035 56.100 0.253 0.000 1.284 85 R CB 0.029 30.353 30.300 0.039 0.000 1.230 85 R HN 0.785 nan 8.270 nan 0.000 0.675 86 F N 1.670 121.648 119.950 0.046 0.000 2.110 86 F HA 0.383 4.910 4.527 -0.000 0.000 0.213 86 F C 0.328 176.132 175.800 0.007 0.000 1.314 86 F CA 0.486 58.504 58.000 0.030 0.000 1.173 86 F CB 0.576 39.610 39.000 0.056 0.000 2.044 86 F HN 0.543 nan 8.300 nan 0.000 0.118 87 E N -0.625 119.135 120.200 -0.733 0.000 2.626 87 E HA 0.262 4.612 4.350 -0.000 0.000 0.198 87 E C -1.066 175.315 176.600 -0.364 0.000 0.943 87 E CA -0.254 55.770 56.400 -0.626 0.000 1.515 87 E CB 0.508 29.700 29.700 -0.847 0.000 1.677 87 E HN 0.202 nan 8.360 nan 0.000 0.897 88 D N -0.279 120.002 120.400 -0.199 0.000 2.689 88 D HA 0.418 5.058 4.640 -0.000 0.000 0.255 88 D C 1.264 177.662 176.300 0.162 0.000 1.113 88 D CA -0.242 53.788 54.000 0.050 0.000 1.115 88 D CB 1.024 41.914 40.800 0.150 0.000 1.334 88 D HN 0.047 nan 8.370 nan 0.000 0.621 89 G N -0.130 108.744 108.800 0.122 0.000 2.517 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.222 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.222 89 G C 0.333 175.313 174.900 0.134 0.000 1.109 89 G CA 0.900 46.061 45.100 0.102 0.000 0.746 89 G HN 0.266 nan 8.290 nan 0.000 0.576 90 K N 0.771 121.293 120.400 0.204 0.000 2.336 90 K HA 0.176 4.496 4.320 -0.000 0.000 0.290 90 K C 1.069 177.801 176.600 0.220 0.000 1.067 90 K CA -0.227 56.158 56.287 0.163 0.000 0.962 90 K CB 1.401 33.949 32.500 0.080 0.000 1.008 90 K HN 0.107 nan 8.250 nan 0.000 0.467 91 K N 2.048 122.544 120.400 0.161 0.000 2.020 91 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 91 K C -0.291 176.467 176.600 0.263 0.000 1.050 91 K CA 1.158 57.571 56.287 0.210 0.000 0.929 91 K CB 0.024 32.623 32.500 0.165 0.000 0.714 91 K HN 0.439 nan 8.250 nan 0.000 0.443 92 V N 0.934 120.951 119.914 0.172 0.000 3.480 92 V HA -0.240 3.880 4.120 -0.000 0.000 0.494 92 V C -0.651 175.552 176.094 0.182 0.000 0.682 92 V CA 0.671 63.024 62.300 0.088 0.000 2.039 92 V CB -0.885 30.887 31.823 -0.086 0.000 2.474 92 V HN 0.429 nan 8.190 nan 0.000 0.505 93 R N 4.610 125.143 120.500 0.056 0.000 2.298 93 R HA 0.580 4.920 4.340 -0.000 0.000 0.310 93 R C -0.119 176.148 176.300 -0.056 0.000 1.068 93 R CA -0.252 55.753 56.100 -0.157 0.000 0.957 93 R CB 0.634 30.730 30.300 -0.341 0.000 1.003 93 R HN 0.710 nan 8.270 nan 0.000 0.454 94 F N 0.890 120.742 119.950 -0.163 0.000 2.332 94 F HA 0.376 4.903 4.527 -0.000 0.000 0.368 94 F C -0.460 175.304 175.800 -0.061 0.000 1.110 94 F CA -1.548 56.419 58.000 -0.054 0.000 1.087 94 F CB 0.325 39.325 39.000 0.000 0.000 1.235 94 F HN 0.317 nan 8.300 nan 0.000 0.470 95 F N 5.241 125.121 119.950 -0.117 0.000 2.433 95 F HA -0.033 4.494 4.527 0.000 0.000 0.398 95 F C 1.332 177.060 175.800 -0.120 0.000 1.002 95 F CA 0.455 58.359 58.000 -0.159 0.000 1.053 95 F CB 0.223 39.171 39.000 -0.086 0.000 0.928 95 F HN 0.584 nan 8.300 nan 0.000 0.529 96 K N 2.021 122.341 120.400 -0.132 0.000 2.218 96 K HA -0.090 4.230 4.320 -0.000 0.000 0.250 96 K C 1.434 178.100 176.600 0.110 0.000 1.024 96 K CA 0.797 57.063 56.287 -0.035 0.000 0.842 96 K CB 0.266 32.685 32.500 -0.135 0.000 1.041 96 K HN 0.739 nan 8.250 nan 0.000 0.522 97 S N -0.072 115.689 115.700 0.101 0.000 1.906 97 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 97 S C 0.429 175.083 174.600 0.089 0.000 1.003 97 S CA 2.123 60.375 58.200 0.086 0.000 1.559 97 S CB -1.323 61.921 63.200 0.073 0.000 2.023 97 S HN 0.869 nan 8.310 nan 0.000 0.555 98 N N -0.320 118.449 118.700 0.115 0.000 2.116 98 N HA 0.466 5.206 4.740 -0.000 0.000 0.230 98 N C 0.234 175.824 175.510 0.132 0.000 1.326 98 N CA 0.633 53.739 53.050 0.094 0.000 0.867 98 N CB 0.529 39.044 38.487 0.047 0.000 1.174 98 N HN 0.382 nan 8.380 nan 0.000 0.506 99 S N -0.009 115.829 115.700 0.229 0.000 3.581 99 S HA -0.238 4.232 4.470 -0.000 0.000 0.354 99 S C 1.090 175.826 174.600 0.228 0.000 1.059 99 S CA 1.089 59.470 58.200 0.302 0.000 1.060 99 S CB -1.323 61.959 63.200 0.137 0.000 0.908 99 S HN 0.608 nan 8.310 nan 0.000 0.475 100 E N 1.464 121.793 120.200 0.216 0.000 2.219 100 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 100 E C 0.624 177.326 176.600 0.170 0.000 0.998 100 E CA 1.483 57.973 56.400 0.149 0.000 0.818 100 E CB -0.450 29.320 29.700 0.117 0.000 0.741 100 E HN 0.645 nan 8.360 nan 0.000 0.477 101 T N 0.341 115.048 114.554 0.255 0.000 3.110 101 T HA -0.255 4.095 4.350 -0.000 0.000 0.445 101 T C 0.004 174.782 174.700 0.131 0.000 0.772 101 T CA 0.673 62.910 62.100 0.228 0.000 2.271 101 T CB -1.432 67.556 68.868 0.199 0.000 1.657 101 T HN 0.289 nan 8.240 nan 0.000 0.594 102 I N 0.000 120.653 120.570 0.138 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.355 61.300 0.091 0.000 1.566 102 I CB 0.000 38.112 38.000 0.186 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494