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 2ia9_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXEVTDVRL RRVNTDGRXR AIASITLDHE FVVHDIRVID GNNGLFVAXP DATA SEQUENCE SKRTPDGEFR DITHPINSST RGKIQDAVLN EYHRLGDTEA LEFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.508 175.510 -0.003 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 3 V N 3.269 123.147 119.914 -0.061 0.000 2.479 3 V HA 0.095 4.196 4.120 -0.031 0.000 0.281 3 V C 0.785 176.823 176.094 -0.094 0.000 1.031 3 V CA 0.768 63.030 62.300 -0.063 0.000 1.038 3 V CB 1.160 32.961 31.823 -0.037 0.000 0.981 3 V HN 0.842 nan 8.190 nan 0.000 0.478 4 T N 2.578 117.052 114.554 -0.133 0.000 3.003 4 T HA 0.184 4.515 4.350 -0.031 0.000 0.261 4 T C -0.146 174.492 174.700 -0.104 0.000 1.003 4 T CA 0.185 62.164 62.100 -0.201 0.000 0.917 4 T CB -0.063 68.515 68.868 -0.483 0.000 1.084 4 T HN 0.811 nan 8.240 nan 0.000 0.522 5 D N -0.181 120.180 120.400 -0.066 0.000 2.751 5 D HA 0.294 4.915 4.640 -0.031 0.000 0.236 5 D C -1.821 174.460 176.300 -0.031 0.000 1.196 5 D CA -0.196 53.784 54.000 -0.034 0.000 0.741 5 D CB 1.738 42.523 40.800 -0.025 0.000 1.474 5 D HN -0.099 nan 8.370 nan 0.000 0.452 6 V N 2.514 122.418 119.914 -0.017 0.000 2.760 6 V HA 0.593 4.694 4.120 -0.031 0.000 0.309 6 V C -0.178 175.914 176.094 -0.003 0.000 1.077 6 V CA -0.768 61.524 62.300 -0.014 0.000 0.910 6 V CB 2.213 34.034 31.823 -0.004 0.000 1.008 6 V HN 0.502 nan 8.190 nan 0.000 0.424 7 R N 3.520 124.018 120.500 -0.003 0.000 2.494 7 R HA 0.854 5.176 4.340 -0.031 0.000 0.305 7 R C -1.726 174.585 176.300 0.018 0.000 0.959 7 R CA -0.551 55.556 56.100 0.011 0.000 0.864 7 R CB 1.703 32.012 30.300 0.015 0.000 1.159 7 R HN 0.720 nan 8.270 nan 0.000 0.446 8 L N 3.071 124.310 121.223 0.027 0.000 2.445 8 L HA 0.582 4.904 4.340 -0.031 0.000 0.262 8 L C -1.463 175.432 176.870 0.042 0.000 0.974 8 L CA -0.710 54.152 54.840 0.037 0.000 0.822 8 L CB 2.012 44.106 42.059 0.059 0.000 1.339 8 L HN 0.632 nan 8.230 nan 0.000 0.409 9 R N 3.637 124.161 120.500 0.039 0.000 2.409 9 R HA 0.458 4.779 4.340 -0.031 0.000 0.313 9 R C -0.832 175.498 176.300 0.049 0.000 0.953 9 R CA -0.826 55.296 56.100 0.037 0.000 0.849 9 R CB 1.606 31.919 30.300 0.021 0.000 1.171 9 R HN 0.688 nan 8.270 nan 0.000 0.458 10 R N 2.391 122.932 120.500 0.069 0.000 2.491 10 R HA 0.181 4.502 4.340 -0.031 0.000 0.283 10 R C -0.760 175.570 176.300 0.051 0.000 1.072 10 R CA -0.038 56.120 56.100 0.095 0.000 1.048 10 R CB 0.904 31.264 30.300 0.101 0.000 0.983 10 R HN 0.278 nan 8.270 nan 0.000 0.450 11 V N 5.313 125.250 119.914 0.039 0.000 2.394 11 V HA 0.175 4.276 4.120 -0.031 0.000 0.282 11 V C 0.322 176.429 176.094 0.020 0.000 1.031 11 V CA -0.479 61.830 62.300 0.014 0.000 0.881 11 V CB 1.628 33.444 31.823 -0.013 0.000 0.982 11 V HN 0.922 nan 8.190 nan 0.000 0.451 12 N N 1.781 120.491 118.700 0.016 0.000 2.294 12 N HA 0.015 4.736 4.740 -0.031 0.000 0.186 12 N C 0.568 176.084 175.510 0.010 0.000 1.107 12 N CA 0.027 53.087 53.050 0.017 0.000 0.884 12 N CB 0.421 38.919 38.487 0.018 0.000 1.030 12 N HN 0.572 nan 8.380 nan 0.000 0.482 13 T N 2.391 116.948 114.554 0.004 0.000 2.831 13 T HA -0.061 4.271 4.350 -0.031 0.000 0.291 13 T C 0.321 175.020 174.700 -0.002 0.000 0.981 13 T CA 0.488 62.588 62.100 0.001 0.000 1.174 13 T CB 0.862 69.728 68.868 -0.003 0.000 0.929 13 T HN 0.090 nan 8.240 nan 0.000 0.532 14 D N 1.339 121.739 120.400 -0.000 0.000 2.371 14 D HA 0.461 5.083 4.640 -0.031 0.000 0.242 14 D C 0.642 176.939 176.300 -0.006 0.000 1.218 14 D CA 0.852 54.851 54.000 -0.002 0.000 0.945 14 D CB 1.015 41.816 40.800 0.002 0.000 1.137 14 D HN 0.788 nan 8.370 nan 0.000 0.464 15 G N 0.912 109.708 108.800 -0.008 0.000 2.334 15 G HA2 -0.038 3.904 3.960 -0.031 0.000 0.315 15 G HA3 -0.038 3.904 3.960 -0.031 0.000 0.315 15 G C -0.562 174.325 174.900 -0.022 0.000 1.284 15 G CA -0.743 44.349 45.100 -0.014 0.000 0.985 15 G HN 0.480 nan 8.290 nan 0.000 0.504 19 A N 0.938 123.652 122.820 -0.176 0.000 2.597 19 A HA 0.693 4.994 4.320 -0.031 0.000 0.292 19 A C -1.740 175.773 177.584 -0.119 0.000 1.057 19 A CA -0.615 51.355 52.037 -0.112 0.000 0.674 19 A CB 1.408 20.342 19.000 -0.111 0.000 1.278 19 A HN 0.111 nan 8.150 nan 0.000 0.416 20 I N 0.552 121.086 120.570 -0.060 0.000 2.545 20 I HA 0.847 4.998 4.170 -0.031 0.000 0.292 20 I C -0.227 175.878 176.117 -0.021 0.000 1.040 20 I CA -0.483 60.788 61.300 -0.048 0.000 1.068 20 I CB 1.749 39.731 38.000 -0.030 0.000 1.251 20 I HN 1.326 nan 8.210 nan 0.000 0.424 21 A N 4.435 127.244 122.820 -0.018 0.000 2.593 21 A HA 0.863 5.164 4.320 -0.031 0.000 0.290 21 A C -1.221 176.369 177.584 0.010 0.000 1.126 21 A CA -0.392 51.644 52.037 -0.003 0.000 0.695 21 A CB 1.802 20.788 19.000 -0.023 0.000 1.290 21 A HN 0.745 nan 8.150 nan 0.000 0.414 22 S N -0.293 115.406 115.700 -0.002 0.000 2.542 22 S HA 0.793 5.244 4.470 -0.031 0.000 0.293 22 S C -0.421 174.133 174.600 -0.075 0.000 1.089 22 S CA -0.503 57.659 58.200 -0.063 0.000 0.961 22 S CB 1.056 64.177 63.200 -0.131 0.000 1.062 22 S HN 1.503 nan 8.310 nan 0.000 0.483 23 I N -0.711 119.802 120.570 -0.094 0.000 2.562 23 I HA 0.683 4.834 4.170 -0.031 0.000 0.301 23 I C -0.752 175.316 176.117 -0.081 0.000 1.003 23 I CA -0.653 60.607 61.300 -0.067 0.000 1.127 23 I CB 2.007 39.985 38.000 -0.037 0.000 1.304 23 I HN 0.476 nan 8.210 nan 0.000 0.446 24 T N 6.843 121.361 114.554 -0.060 0.000 2.756 24 T HA 0.502 4.833 4.350 -0.031 0.000 0.290 24 T C -0.124 174.554 174.700 -0.037 0.000 0.985 24 T CA -0.371 61.700 62.100 -0.048 0.000 0.955 24 T CB 0.656 69.494 68.868 -0.049 0.000 0.930 24 T HN 0.362 nan 8.240 nan 0.000 0.451 25 L N 3.703 124.944 121.223 0.031 0.000 2.275 25 L HA 0.326 4.647 4.340 -0.031 0.000 0.288 25 L C 0.229 177.108 176.870 0.015 0.000 1.046 25 L CA -0.615 54.241 54.840 0.026 0.000 0.805 25 L CB 0.671 42.790 42.059 0.101 0.000 1.193 25 L HN 0.713 nan 8.230 nan 0.000 0.426 26 D N 2.672 123.022 120.400 -0.083 0.000 2.751 26 D HA -0.254 4.367 4.640 -0.031 0.000 0.233 26 D C 0.396 176.746 176.300 0.083 0.000 1.149 26 D CA 1.210 55.186 54.000 -0.041 0.000 0.682 26 D CB -1.135 39.705 40.800 0.067 0.000 1.068 26 D HN 0.925 nan 8.370 nan 0.000 0.429 27 H N -3.071 116.021 119.070 0.037 0.000 3.080 27 H HA -0.206 4.332 4.556 -0.031 0.000 0.254 27 H C 1.202 176.555 175.328 0.041 0.000 1.179 27 H CA 1.717 57.783 56.048 0.031 0.000 1.144 27 H CB -1.576 28.200 29.762 0.023 0.000 1.261 27 H HN 0.549 nan 8.280 nan 0.000 0.333 28 E N -1.534 118.751 120.200 0.141 0.000 3.001 28 E HA 0.290 4.621 4.350 -0.031 0.000 0.211 28 E C -0.547 176.155 176.600 0.170 0.000 1.026 28 E CA -0.179 56.312 56.400 0.151 0.000 1.614 28 E CB 0.856 30.656 29.700 0.166 0.000 1.672 28 E HN 0.161 nan 8.360 nan 0.000 0.869 29 F N 1.928 121.872 119.950 -0.010 0.000 2.449 29 F HA 0.499 5.007 4.527 -0.031 0.000 0.342 29 F C -1.086 174.679 175.800 -0.058 0.000 1.127 29 F CA -0.883 57.103 58.000 -0.024 0.000 0.975 29 F CB 1.367 40.356 39.000 -0.018 0.000 1.146 29 F HN -0.272 nan 8.300 nan 0.000 0.444 30 V N 6.634 126.306 119.914 -0.403 0.000 2.427 30 V HA 0.473 4.574 4.120 -0.031 0.000 0.286 30 V C -0.619 175.181 176.094 -0.489 0.000 1.034 30 V CA -0.709 61.367 62.300 -0.373 0.000 0.893 30 V CB 1.620 33.214 31.823 -0.381 0.000 0.982 30 V HN 0.512 nan 8.190 nan 0.000 0.452 31 V N 4.864 124.582 119.914 -0.327 0.000 2.448 31 V HA 0.494 4.595 4.120 -0.031 0.000 0.295 31 V C -0.265 175.672 176.094 -0.262 0.000 1.025 31 V CA -0.751 61.417 62.300 -0.222 0.000 0.859 31 V CB 1.411 33.219 31.823 -0.024 0.000 0.988 31 V HN 0.810 nan 8.190 nan 0.000 0.431 32 H N 2.886 121.930 119.070 -0.045 0.000 2.544 32 H HA 0.370 4.907 4.556 -0.032 0.000 0.342 32 H C -0.050 175.266 175.328 -0.019 0.000 1.185 32 H CA -0.166 55.861 56.048 -0.034 0.000 1.264 32 H CB 1.431 31.169 29.762 -0.041 0.000 1.607 32 H HN 0.796 nan 8.280 nan 0.000 0.550 33 D N 0.669 121.149 120.400 0.133 0.000 2.835 33 D HA -0.179 4.443 4.640 -0.031 0.000 0.230 33 D C -0.268 176.046 176.300 0.025 0.000 1.130 33 D CA 0.499 54.534 54.000 0.058 0.000 0.738 33 D CB -1.474 39.358 40.800 0.053 0.000 1.090 33 D HN 0.383 nan 8.370 nan 0.000 0.433 34 I N 0.564 121.139 120.570 0.008 0.000 2.342 34 I HA 0.220 4.371 4.170 -0.031 0.000 0.291 34 I C 0.873 176.953 176.117 -0.061 0.000 1.010 34 I CA -0.343 60.944 61.300 -0.021 0.000 1.308 34 I CB 0.896 38.881 38.000 -0.024 0.000 1.400 34 I HN -0.278 nan 8.210 nan 0.000 0.488 35 R N 4.759 125.202 120.500 -0.094 0.000 2.393 35 R HA 0.537 4.859 4.340 -0.031 0.000 0.310 35 R C -1.033 175.114 176.300 -0.254 0.000 0.968 35 R CA -0.621 55.386 56.100 -0.155 0.000 0.867 35 R CB 1.723 31.932 30.300 -0.152 0.000 1.124 35 R HN 0.336 nan 8.270 nan 0.000 0.450 36 V N 5.190 124.923 119.914 -0.301 0.000 2.498 36 V HA 0.399 4.500 4.120 -0.031 0.000 0.279 36 V C 0.315 176.134 176.094 -0.458 0.000 1.048 36 V CA -0.241 61.801 62.300 -0.430 0.000 0.967 36 V CB 0.833 32.320 31.823 -0.561 0.000 0.988 36 V HN 0.625 nan 8.190 nan 0.000 0.473 37 I N 2.888 123.097 120.570 -0.602 0.000 2.686 37 I HA 0.351 4.502 4.170 -0.031 0.000 0.295 37 I C -1.003 174.870 176.117 -0.408 0.000 1.114 37 I CA -0.606 60.355 61.300 -0.565 0.000 1.038 37 I CB 2.519 40.023 38.000 -0.827 0.000 1.238 37 I HN 0.503 nan 8.210 nan 0.000 0.420 38 D N 4.166 124.450 120.400 -0.192 0.000 2.468 38 D HA 0.409 5.031 4.640 -0.031 0.000 0.218 38 D C 0.135 176.455 176.300 0.034 0.000 1.155 38 D CA 0.167 54.138 54.000 -0.047 0.000 0.924 38 D CB 0.842 41.630 40.800 -0.019 0.000 1.029 38 D HN 0.661 nan 8.370 nan 0.000 0.515 39 G N 2.107 111.011 108.800 0.173 0.000 2.412 39 G HA2 0.177 4.119 3.960 -0.031 0.000 0.318 39 G HA3 0.177 4.119 3.960 -0.031 0.000 0.318 39 G C 0.324 175.308 174.900 0.139 0.000 1.146 39 G CA -0.986 44.262 45.100 0.246 0.000 0.882 39 G HN 0.514 nan 8.290 nan 0.000 0.501 40 N N 1.378 120.127 118.700 0.082 0.000 3.117 40 N HA 0.030 4.752 4.740 -0.031 0.000 0.323 40 N C 0.205 175.738 175.510 0.038 0.000 1.245 40 N CA -0.256 52.823 53.050 0.048 0.000 1.191 40 N CB 0.131 38.636 38.487 0.029 0.000 1.451 40 N HN 0.467 nan 8.380 nan 0.000 0.555 41 N N -1.100 117.633 118.700 0.054 0.000 1.850 41 N HA 0.098 4.819 4.740 -0.031 0.000 0.225 41 N C -0.211 175.335 175.510 0.060 0.000 1.455 41 N CA 0.684 53.757 53.050 0.038 0.000 0.689 41 N CB 0.801 39.292 38.487 0.008 0.000 1.034 41 N HN 0.501 nan 8.380 nan 0.000 0.581 42 G N 0.784 109.641 108.800 0.094 0.000 2.347 42 G HA2 0.072 4.013 3.960 -0.031 0.000 0.477 42 G HA3 0.072 4.013 3.960 -0.031 0.000 0.477 42 G C -1.688 173.304 174.900 0.154 0.000 1.349 42 G CA -0.940 44.224 45.100 0.107 0.000 1.000 42 G HN 0.006 nan 8.290 nan 0.000 0.605 43 L N 0.607 121.902 121.223 0.120 0.000 2.456 43 L HA 0.742 5.063 4.340 -0.031 0.000 0.272 43 L C 0.480 177.432 176.870 0.137 0.000 1.189 43 L CA 0.124 54.998 54.840 0.056 0.000 0.846 43 L CB 0.181 42.249 42.059 0.015 0.000 1.111 43 L HN 0.809 nan 8.230 nan 0.000 0.475 44 F N 1.550 121.459 119.950 -0.069 0.000 2.645 44 F HA 0.751 5.259 4.527 -0.032 0.000 0.310 44 F C -1.258 174.489 175.800 -0.089 0.000 1.102 44 F CA -1.254 56.708 58.000 -0.064 0.000 0.952 44 F CB 1.207 40.180 39.000 -0.045 0.000 1.326 44 F HN -0.009 nan 8.300 nan 0.000 0.456 45 V N 2.874 122.838 119.914 0.083 0.000 2.370 45 V HA 0.795 4.896 4.120 -0.031 0.000 0.283 45 V C 0.305 176.456 176.094 0.095 0.000 1.023 45 V CA -0.128 62.146 62.300 -0.043 0.000 0.857 45 V CB 0.588 32.397 31.823 -0.024 0.000 0.985 45 V HN 1.180 nan 8.190 nan 0.000 0.443 49 S N 1.149 116.910 115.700 0.102 0.000 2.600 49 S HA 0.794 5.245 4.470 -0.031 0.000 0.300 49 S C -0.887 173.824 174.600 0.187 0.000 1.087 49 S CA -0.640 57.652 58.200 0.153 0.000 0.965 49 S CB 2.044 65.344 63.200 0.167 0.000 1.089 49 S HN 0.674 nan 8.310 nan 0.000 0.496 50 K N 2.383 122.902 120.400 0.198 0.000 2.426 50 K HA 0.434 4.735 4.320 -0.031 0.000 0.254 50 K C -0.377 176.260 176.600 0.061 0.000 0.936 50 K CA -0.852 55.511 56.287 0.126 0.000 0.801 50 K CB 0.865 33.400 32.500 0.058 0.000 1.139 50 K HN 0.760 nan 8.250 nan 0.000 0.424 51 R N 2.438 122.866 120.500 -0.120 0.000 2.347 51 R HA 0.113 4.434 4.340 -0.031 0.000 0.304 51 R C -0.526 175.593 176.300 -0.302 0.000 1.072 51 R CA -0.338 55.413 56.100 -0.583 0.000 0.980 51 R CB 0.048 29.903 30.300 -0.743 0.000 0.986 51 R HN 0.706 nan 8.270 nan 0.000 0.448 52 T N -0.107 114.273 114.554 -0.290 0.000 2.910 52 T HA 0.263 4.594 4.350 -0.031 0.000 0.293 52 T C -2.239 172.367 174.700 -0.157 0.000 1.015 52 T CA -1.923 60.079 62.100 -0.164 0.000 1.094 52 T CB 0.893 69.693 68.868 -0.113 0.000 0.968 52 T HN 0.382 nan 8.240 nan 0.000 0.521 53 P HA 0.262 nan 4.420 nan 0.000 0.252 53 P C -0.098 177.159 177.300 -0.071 0.000 1.694 53 P CA 0.478 63.530 63.100 -0.080 0.000 1.163 53 P CB -0.136 31.532 31.700 -0.054 0.000 1.934 54 D N 0.589 120.938 120.400 -0.086 0.000 3.060 54 D HA -0.041 4.580 4.640 -0.031 0.000 0.590 54 D C 1.336 177.585 176.300 -0.085 0.000 0.629 54 D CA 1.021 54.977 54.000 -0.073 0.000 1.082 54 D CB -0.224 40.532 40.800 -0.073 0.000 1.508 54 D HN 0.307 nan 8.370 nan 0.000 0.290 55 G N 1.417 110.141 108.800 -0.127 0.000 2.347 55 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.247 55 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.247 55 G C 0.383 175.143 174.900 -0.233 0.000 1.037 55 G CA 0.909 45.925 45.100 -0.140 0.000 0.622 55 G HN 0.411 nan 8.290 nan 0.000 0.521 56 E N -0.628 119.456 120.200 -0.195 0.000 2.376 56 E HA 0.596 4.928 4.350 -0.031 0.000 0.254 56 E C -0.761 175.647 176.600 -0.321 0.000 1.213 56 E CA -0.123 56.199 56.400 -0.131 0.000 0.945 56 E CB 0.566 30.242 29.700 -0.040 0.000 1.057 56 E HN 0.222 nan 8.360 nan 0.000 0.479 57 F N 0.072 120.025 119.950 0.005 0.000 2.547 57 F HA 0.390 4.899 4.527 -0.029 0.000 0.316 57 F C 0.243 176.047 175.800 0.008 0.000 1.121 57 F CA -0.884 57.122 58.000 0.011 0.000 0.911 57 F CB 1.595 40.606 39.000 0.019 0.000 1.179 57 F HN -0.001 nan 8.300 nan 0.000 0.443 58 R N 1.607 122.220 120.500 0.187 0.000 2.744 58 R HA 0.325 4.646 4.340 -0.031 0.000 0.279 58 R C -1.432 174.950 176.300 0.137 0.000 0.977 58 R CA -1.149 55.026 56.100 0.124 0.000 0.906 58 R CB 1.733 32.057 30.300 0.040 0.000 1.197 58 R HN 0.637 nan 8.270 nan 0.000 0.463 59 D N 1.873 122.350 120.400 0.127 0.000 2.372 59 D HA 0.081 4.702 4.640 -0.031 0.000 0.243 59 D C 1.291 177.658 176.300 0.113 0.000 1.121 59 D CA -0.289 53.791 54.000 0.133 0.000 0.898 59 D CB 1.040 41.933 40.800 0.154 0.000 1.202 59 D HN 0.437 nan 8.370 nan 0.000 0.428 60 I N -0.419 120.215 120.570 0.107 0.000 2.876 60 I HA -0.087 4.064 4.170 -0.031 0.000 0.264 60 I C 0.803 176.987 176.117 0.111 0.000 1.204 60 I CA 0.883 62.239 61.300 0.094 0.000 1.485 60 I CB 0.286 38.337 38.000 0.086 0.000 1.103 60 I HN 0.256 nan 8.210 nan 0.000 0.446 61 T N 0.915 115.545 114.554 0.126 0.000 2.963 61 T HA 0.211 4.542 4.350 -0.031 0.000 0.328 61 T C -0.948 173.841 174.700 0.148 0.000 1.048 61 T CA -0.322 61.856 62.100 0.130 0.000 1.033 61 T CB 0.242 69.179 68.868 0.114 0.000 1.010 61 T HN 0.117 nan 8.240 nan 0.000 0.469 62 H N 5.719 124.814 119.070 0.041 0.000 2.587 62 H HA 0.436 4.974 4.556 -0.031 0.000 0.325 62 H C -2.362 172.978 175.328 0.020 0.000 1.012 62 H CA -1.964 54.103 56.048 0.031 0.000 1.213 62 H CB 1.695 31.474 29.762 0.029 0.000 1.431 62 H HN 0.366 nan 8.280 nan 0.000 0.492 63 P HA 0.136 nan 4.420 nan 0.000 0.275 63 P C 0.958 177.904 177.300 -0.589 0.000 1.227 63 P CA -0.320 62.565 63.100 -0.359 0.000 0.781 63 P CB 1.730 33.300 31.700 -0.218 0.000 0.906 64 I N 1.036 121.448 120.570 -0.263 0.000 2.400 64 I HA -0.102 4.049 4.170 -0.031 0.000 0.248 64 I C 0.829 176.900 176.117 -0.076 0.000 1.109 64 I CA 0.602 61.830 61.300 -0.119 0.000 1.425 64 I CB -0.413 37.592 38.000 0.008 0.000 1.094 64 I HN 0.369 nan 8.210 nan 0.000 0.425 65 N N 0.431 119.087 118.700 -0.074 0.000 2.476 65 N HA 0.096 4.817 4.740 -0.031 0.000 0.275 65 N C 1.076 176.549 175.510 -0.061 0.000 1.190 65 N CA 0.120 53.143 53.050 -0.045 0.000 0.977 65 N CB 1.005 39.473 38.487 -0.032 0.000 1.200 65 N HN -0.002 nan 8.380 nan 0.000 0.515 66 S N -0.637 115.040 115.700 -0.037 0.000 2.428 66 S HA -0.175 4.276 4.470 -0.031 0.000 0.230 66 S C 1.828 176.410 174.600 -0.029 0.000 1.014 66 S CA 1.029 59.209 58.200 -0.033 0.000 0.957 66 S CB -0.539 62.649 63.200 -0.021 0.000 0.784 66 S HN 0.640 nan 8.310 nan 0.000 0.499 67 S N 2.661 118.346 115.700 -0.024 0.000 2.356 67 S HA -0.183 4.269 4.470 -0.031 0.000 0.223 67 S C 2.200 176.786 174.600 -0.023 0.000 1.032 67 S CA 1.695 59.884 58.200 -0.019 0.000 1.005 67 S CB -1.762 61.429 63.200 -0.015 0.000 0.867 67 S HN 0.787 nan 8.310 nan 0.000 0.449 68 T N 0.741 115.274 114.554 -0.034 0.000 2.821 68 T HA -0.065 4.266 4.350 -0.031 0.000 0.267 68 T C 1.933 176.608 174.700 -0.042 0.000 1.046 68 T CA 1.139 63.217 62.100 -0.038 0.000 1.139 68 T CB -0.570 68.270 68.868 -0.047 0.000 0.871 68 T HN 0.533 nan 8.240 nan 0.000 0.454 69 R N 1.054 121.521 120.500 -0.055 0.000 2.097 69 R HA -0.058 4.264 4.340 -0.031 0.000 0.236 69 R C 2.742 179.031 176.300 -0.019 0.000 1.135 69 R CA 2.157 58.230 56.100 -0.045 0.000 0.934 69 R CB -1.249 29.020 30.300 -0.052 0.000 0.846 69 R HN 0.509 nan 8.270 nan 0.000 0.431 70 G N 1.026 109.818 108.800 -0.014 0.000 2.448 70 G HA2 -0.314 3.627 3.960 -0.031 0.000 0.219 70 G HA3 -0.314 3.627 3.960 -0.031 0.000 0.219 70 G C 1.347 176.247 174.900 0.000 0.000 1.127 70 G CA 1.094 46.194 45.100 -0.001 0.000 0.766 70 G HN 0.589 nan 8.290 nan 0.000 0.552 71 K N -0.146 120.249 120.400 -0.008 0.000 2.228 71 K HA 0.206 4.507 4.320 -0.031 0.000 0.202 71 K C 2.191 178.786 176.600 -0.008 0.000 1.051 71 K CA 0.516 56.799 56.287 -0.007 0.000 0.960 71 K CB -0.259 32.234 32.500 -0.011 0.000 0.743 71 K HN 0.295 nan 8.250 nan 0.000 0.458 72 I N 2.020 122.583 120.570 -0.012 0.000 2.163 72 I HA -0.261 3.890 4.170 -0.031 0.000 0.240 72 I C 3.008 179.122 176.117 -0.006 0.000 1.081 72 I CA 1.541 62.834 61.300 -0.011 0.000 1.353 72 I CB -0.285 37.706 38.000 -0.014 0.000 1.054 72 I HN 0.374 nan 8.210 nan 0.000 0.407 73 Q N 0.876 120.677 119.800 0.002 0.000 2.030 73 Q HA -0.278 4.044 4.340 -0.031 0.000 0.204 73 Q C 1.788 177.795 176.000 0.012 0.000 0.986 73 Q CA 2.240 58.049 55.803 0.009 0.000 0.843 73 Q CB -0.043 28.713 28.738 0.029 0.000 0.904 73 Q HN 0.417 nan 8.270 nan 0.000 0.420 74 D N 0.301 120.712 120.400 0.019 0.000 2.103 74 D HA -0.220 4.402 4.640 -0.031 0.000 0.190 74 D C 1.834 178.150 176.300 0.028 0.000 0.997 74 D CA 1.689 55.708 54.000 0.031 0.000 0.833 74 D CB -0.616 40.201 40.800 0.027 0.000 0.961 74 D HN 0.459 nan 8.370 nan 0.000 0.447 75 A N 0.665 123.493 122.820 0.014 0.000 1.903 75 A HA -0.225 4.077 4.320 -0.031 0.000 0.219 75 A C 2.616 180.206 177.584 0.010 0.000 1.191 75 A CA 2.104 54.147 52.037 0.010 0.000 0.638 75 A CB -0.930 18.067 19.000 -0.004 0.000 0.823 75 A HN 0.189 nan 8.150 nan 0.000 0.451 76 V N -0.196 119.717 119.914 -0.003 0.000 2.323 76 V HA -0.209 3.892 4.120 -0.031 0.000 0.244 76 V C 2.559 178.644 176.094 -0.014 0.000 1.041 76 V CA 1.848 64.138 62.300 -0.017 0.000 1.025 76 V CB -0.698 31.097 31.823 -0.047 0.000 0.656 76 V HN 0.566 nan 8.190 nan 0.000 0.451 77 L N -0.058 121.152 121.223 -0.022 0.000 2.093 77 L HA -0.181 4.140 4.340 -0.031 0.000 0.208 77 L C 2.275 179.173 176.870 0.046 0.000 1.085 77 L CA 1.850 56.670 54.840 -0.034 0.000 0.755 77 L CB -0.846 41.214 42.059 0.003 0.000 0.904 77 L HN 0.438 nan 8.230 nan 0.000 0.435 78 N N -0.263 118.488 118.700 0.086 0.000 2.069 78 N HA -0.264 4.457 4.740 -0.031 0.000 0.191 78 N C 1.826 177.388 175.510 0.087 0.000 1.031 78 N CA 1.357 54.472 53.050 0.110 0.000 0.852 78 N CB -0.002 38.529 38.487 0.073 0.000 1.018 78 N HN 0.246 nan 8.380 nan 0.000 0.423 79 E N 0.616 120.853 120.200 0.061 0.000 2.072 79 E HA -0.186 4.146 4.350 -0.031 0.000 0.191 79 E C 1.696 178.328 176.600 0.053 0.000 0.985 79 E CA 1.039 57.468 56.400 0.048 0.000 0.801 79 E CB -0.398 29.325 29.700 0.038 0.000 0.750 79 E HN 0.446 nan 8.360 nan 0.000 0.452 80 Y N 0.330 120.575 120.300 -0.093 0.000 2.030 80 Y HA -0.350 4.181 4.550 -0.032 0.000 0.274 80 Y C 2.264 178.102 175.900 -0.103 0.000 1.153 80 Y CA 2.682 60.695 58.100 -0.145 0.000 1.115 80 Y CB -0.505 37.790 38.460 -0.275 0.000 0.969 80 Y HN 0.262 nan 8.280 nan 0.000 0.488 81 H N -0.875 118.129 119.070 -0.110 0.000 2.421 81 H HA -0.135 4.403 4.556 -0.030 0.000 0.298 81 H C 2.398 177.641 175.328 -0.142 0.000 1.087 81 H CA 1.265 57.200 56.048 -0.188 0.000 1.330 81 H CB -0.123 29.625 29.762 -0.023 0.000 1.388 81 H HN 0.270 nan 8.280 nan 0.000 0.526 82 R N 0.743 121.269 120.500 0.043 0.000 2.115 82 R HA -0.092 4.229 4.340 -0.031 0.000 0.230 82 R C 1.890 178.174 176.300 -0.026 0.000 1.111 82 R CA 0.761 56.869 56.100 0.013 0.000 0.976 82 R CB -0.031 30.284 30.300 0.024 0.000 0.870 82 R HN 0.333 nan 8.270 nan 0.000 0.445 83 L N -0.445 120.741 121.223 -0.062 0.000 2.093 83 L HA -0.062 4.259 4.340 -0.031 0.000 0.208 83 L C 2.467 179.276 176.870 -0.103 0.000 1.085 83 L CA 1.398 56.194 54.840 -0.072 0.000 0.755 83 L CB -0.995 41.022 42.059 -0.071 0.000 0.904 83 L HN 0.436 nan 8.230 nan 0.000 0.435 84 G N 1.269 109.963 108.800 -0.178 0.000 2.553 84 G HA2 -0.345 3.597 3.960 -0.031 0.000 0.218 84 G HA3 -0.345 3.597 3.960 -0.031 0.000 0.218 84 G C 0.999 175.853 174.900 -0.077 0.000 1.195 84 G CA 1.320 46.328 45.100 -0.153 0.000 0.779 84 G HN 0.592 nan 8.290 nan 0.000 0.577 85 D N -0.937 119.432 120.400 -0.052 0.000 2.340 85 D HA 0.112 4.734 4.640 -0.031 0.000 0.217 85 D C 1.739 178.031 176.300 -0.013 0.000 1.081 85 D CA 0.725 54.706 54.000 -0.031 0.000 0.842 85 D CB -0.239 40.542 40.800 -0.031 0.000 0.934 85 D HN 0.249 nan 8.370 nan 0.000 0.511 86 T N -0.411 114.137 114.554 -0.010 0.000 3.031 86 T HA -0.026 4.306 4.350 -0.031 0.000 0.254 86 T C 1.541 176.250 174.700 0.016 0.000 1.060 86 T CA 0.463 62.565 62.100 0.004 0.000 1.135 86 T CB 0.308 69.177 68.868 0.003 0.000 0.896 86 T HN 0.218 nan 8.240 nan 0.000 0.472 87 E N 1.185 121.391 120.200 0.011 0.000 2.072 87 E HA -0.064 4.267 4.350 -0.031 0.000 0.191 87 E C 2.465 179.106 176.600 0.069 0.000 0.985 87 E CA 0.862 57.285 56.400 0.037 0.000 0.801 87 E CB -0.132 29.578 29.700 0.018 0.000 0.750 87 E HN 0.431 nan 8.360 nan 0.000 0.452 88 A N 1.450 124.283 122.820 0.021 0.000 1.873 88 A HA -0.232 4.069 4.320 -0.031 0.000 0.218 88 A C 2.230 179.856 177.584 0.070 0.000 1.193 88 A CA 2.058 54.099 52.037 0.006 0.000 0.629 88 A CB -0.962 18.010 19.000 -0.046 0.000 0.826 88 A HN 0.382 nan 8.150 nan 0.000 0.447 89 L N -1.410 119.843 121.223 0.049 0.000 2.131 89 L HA -0.091 4.230 4.340 -0.031 0.000 0.210 89 L C 2.076 178.992 176.870 0.078 0.000 1.092 89 L CA 2.596 57.470 54.840 0.056 0.000 0.759 89 L CB -0.942 41.134 42.059 0.029 0.000 0.903 89 L HN 0.433 nan 8.230 nan 0.000 0.435 90 E N 0.445 120.694 120.200 0.081 0.000 2.118 90 E HA -0.318 4.014 4.350 -0.031 0.000 0.195 90 E C 2.037 178.693 176.600 0.094 0.000 0.992 90 E CA 1.508 57.950 56.400 0.070 0.000 0.804 90 E CB -0.539 29.196 29.700 0.058 0.000 0.741 90 E HN 0.628 nan 8.360 nan 0.000 0.458 91 F N 0.984 120.928 119.950 -0.010 0.000 2.271 91 F HA -0.199 4.327 4.527 -0.001 0.000 0.302 91 F C 0.731 176.527 175.800 -0.007 0.000 1.063 91 F CA 1.170 59.164 58.000 -0.009 0.000 1.362 91 F CB 0.334 39.328 39.000 -0.010 0.000 1.060 91 F HN 0.023 nan 8.300 nan 0.000 0.521 92 E N 0.000 120.269 120.200 0.114 0.000 2.725 92 E HA 0.000 4.331 4.350 -0.031 0.000 0.291 92 E CA 0.000 56.422 56.400 0.036 0.000 0.976 92 E CB 0.000 29.741 29.700 0.069 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440