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 3hx1_1_B DATA FIRST_RESID 11 DATA SEQUENCE EHILIILDDA GRREVLLTET FYTIGRSPRA DIRIKSQFVS RIHAVLVRKS DATA SEQUENCE SDDVQAAYRI IDGDEDGQSS VNGLXINGKK VQEHIIQTGD EIVXGPQVSV DATA SEQUENCE RYEYRR 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.388 176.600 -0.354 0.000 1.382 11 E CA 0.000 56.173 56.400 -0.378 0.000 0.976 11 E CB 0.000 29.423 29.700 -0.462 0.000 0.812 12 H N 2.361 121.469 119.070 0.064 0.000 2.641 12 H HA 0.311 4.867 4.556 -0.000 0.000 0.295 12 H C -0.103 175.270 175.328 0.075 0.000 1.070 12 H CA 0.059 56.251 56.048 0.239 0.000 1.257 12 H CB 0.687 30.725 29.762 0.460 0.000 1.393 12 H HN 0.118 nan 8.280 nan 0.000 0.464 13 I N 1.807 122.402 120.570 0.042 0.000 2.498 13 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 13 I C -0.620 175.502 176.117 0.008 0.000 1.032 13 I CA -1.174 60.118 61.300 -0.014 0.000 1.073 13 I CB 1.720 39.675 38.000 -0.075 0.000 1.251 13 I HN 0.219 nan 8.210 nan 0.000 0.426 14 L N 6.873 128.097 121.223 0.001 0.000 2.272 14 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 14 L C -0.521 176.331 176.870 -0.029 0.000 1.032 14 L CA -0.199 54.650 54.840 0.015 0.000 0.810 14 L CB 0.965 42.974 42.059 -0.082 0.000 1.205 14 L HN 0.506 nan 8.230 nan 0.000 0.422 15 I N 6.520 127.083 120.570 -0.012 0.000 2.315 15 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 15 I C -0.373 175.728 176.117 -0.026 0.000 1.006 15 I CA -0.318 60.966 61.300 -0.026 0.000 1.265 15 I CB 0.981 38.967 38.000 -0.023 0.000 1.387 15 I HN 0.507 nan 8.210 nan 0.000 0.475 16 I N 7.335 127.883 120.570 -0.037 0.000 2.377 16 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 16 I C -0.555 175.541 176.117 -0.034 0.000 0.987 16 I CA -0.577 60.700 61.300 -0.039 0.000 1.185 16 I CB 1.527 39.496 38.000 -0.051 0.000 1.341 16 I HN 0.354 nan 8.210 nan 0.000 0.455 17 L N 6.503 127.707 121.223 -0.032 0.000 2.388 17 L HA 0.402 4.742 4.340 -0.000 0.000 0.267 17 L C -1.020 175.831 176.870 -0.031 0.000 0.995 17 L CA -0.441 54.383 54.840 -0.027 0.000 0.864 17 L CB 0.809 42.857 42.059 -0.019 0.000 1.216 17 L HN 0.673 nan 8.230 nan 0.000 0.430 18 D N -0.827 119.552 120.400 -0.035 0.000 2.898 18 D HA 0.256 4.896 4.640 -0.000 0.000 0.266 18 D C 0.199 176.476 176.300 -0.038 0.000 1.173 18 D CA -0.574 53.401 54.000 -0.041 0.000 1.078 18 D CB 0.550 41.316 40.800 -0.056 0.000 1.326 18 D HN 0.036 nan 8.370 nan 0.000 0.622 19 D N -0.635 119.734 120.400 -0.051 0.000 2.317 19 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 19 D C 1.569 177.845 176.300 -0.041 0.000 0.966 19 D CA 1.082 55.053 54.000 -0.048 0.000 0.876 19 D CB -0.321 40.435 40.800 -0.073 0.000 0.927 19 D HN 0.460 nan 8.370 nan 0.000 0.519 20 A N -0.074 122.721 122.820 -0.042 0.000 2.235 20 A HA 0.463 4.783 4.320 -0.000 0.000 0.208 20 A C 1.435 179.002 177.584 -0.028 0.000 1.172 20 A CA 1.169 53.185 52.037 -0.035 0.000 0.786 20 A CB -0.133 18.846 19.000 -0.036 0.000 0.804 20 A HN 0.319 nan 8.150 nan 0.000 0.479 21 G N -0.931 107.852 108.800 -0.027 0.000 2.545 21 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 21 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 21 G C -0.180 174.706 174.900 -0.024 0.000 1.167 21 G CA -0.161 44.926 45.100 -0.023 0.000 1.151 21 G HN 0.830 nan 8.290 nan 0.000 0.581 22 R N 0.848 121.335 120.500 -0.023 0.000 2.574 22 R HA 0.706 5.046 4.340 -0.000 0.000 0.288 22 R C 0.042 176.327 176.300 -0.025 0.000 1.004 22 R CA -0.455 55.631 56.100 -0.024 0.000 0.895 22 R CB 1.285 31.572 30.300 -0.020 0.000 1.191 22 R HN 1.089 nan 8.270 nan 0.000 0.444 23 R N 1.654 122.136 120.500 -0.029 0.000 2.766 23 R HA 0.437 4.777 4.340 -0.000 0.000 0.270 23 R C -1.445 174.834 176.300 -0.036 0.000 1.035 23 R CA -1.080 55.001 56.100 -0.031 0.000 0.911 23 R CB 1.661 31.943 30.300 -0.030 0.000 1.243 23 R HN 0.532 nan 8.270 nan 0.000 0.460 24 E N 0.861 121.038 120.200 -0.037 0.000 2.238 24 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 24 E C -1.137 175.434 176.600 -0.048 0.000 0.887 24 E CA -1.263 55.110 56.400 -0.044 0.000 0.769 24 E CB 2.995 32.669 29.700 -0.043 0.000 1.187 24 E HN 0.248 nan 8.360 nan 0.000 0.416 25 V N 2.914 122.789 119.914 -0.065 0.000 2.588 25 V HA 0.225 4.345 4.120 -0.000 0.000 0.304 25 V C -0.783 175.258 176.094 -0.087 0.000 1.042 25 V CA -0.904 61.348 62.300 -0.081 0.000 0.877 25 V CB 1.586 33.336 31.823 -0.122 0.000 0.996 25 V HN 0.523 nan 8.190 nan 0.000 0.425 26 L N 5.582 126.774 121.223 -0.051 0.000 2.325 26 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 26 L C 0.000 176.855 176.870 -0.025 0.000 1.089 26 L CA 0.433 55.267 54.840 -0.010 0.000 0.836 26 L CB 0.538 42.616 42.059 0.032 0.000 1.184 26 L HN 0.429 nan 8.230 nan 0.000 0.444 27 L N 3.572 124.767 121.223 -0.046 0.000 2.369 27 L HA 0.215 4.555 4.340 -0.000 0.000 0.279 27 L C 1.077 178.090 176.870 0.238 0.000 1.108 27 L CA 0.079 54.845 54.840 -0.123 0.000 0.852 27 L CB 0.695 42.487 42.059 -0.445 0.000 1.169 27 L HN 0.694 nan 8.230 nan 0.000 0.452 28 T N 0.086 114.872 114.554 0.388 0.000 2.992 28 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 28 T C 0.698 175.583 174.700 0.308 0.000 0.938 28 T CA -0.072 62.222 62.100 0.324 0.000 0.895 28 T CB 0.376 69.380 68.868 0.227 0.000 1.221 28 T HN 0.422 nan 8.240 nan 0.000 0.512 29 E N 0.831 121.246 120.200 0.359 0.000 2.330 29 E HA 0.268 4.618 4.350 -0.000 0.000 0.256 29 E C 0.920 177.624 176.600 0.174 0.000 1.146 29 E CA -0.128 56.323 56.400 0.084 0.000 0.945 29 E CB 0.738 30.245 29.700 -0.321 0.000 1.182 29 E HN 0.019 nan 8.360 nan 0.000 0.480 30 T N -0.669 113.923 114.554 0.064 0.000 3.054 30 T HA 0.074 4.424 4.350 -0.000 0.000 0.259 30 T C -0.286 174.556 174.700 0.237 0.000 1.092 30 T CA 0.312 62.477 62.100 0.108 0.000 1.121 30 T CB -0.037 68.858 68.868 0.045 0.000 0.912 30 T HN 0.272 nan 8.240 nan 0.000 0.489 31 F N 0.906 120.800 119.950 -0.092 0.000 2.608 31 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 31 F C -2.182 173.463 175.800 -0.259 0.000 1.103 31 F CA -1.629 56.338 58.000 -0.054 0.000 0.954 31 F CB 1.447 40.413 39.000 -0.057 0.000 1.267 31 F HN -0.060 nan 8.300 nan 0.000 0.444 32 Y N 1.557 121.429 120.300 -0.713 0.000 2.513 32 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 32 Y C -0.259 175.204 175.900 -0.727 0.000 1.055 32 Y CA -0.901 56.866 58.100 -0.554 0.000 1.020 32 Y CB 2.519 40.811 38.460 -0.280 0.000 1.301 32 Y HN 0.674 nan 8.280 nan 0.000 0.453 33 T N 0.759 115.152 114.554 -0.268 0.000 2.859 33 T HA 0.853 5.203 4.350 -0.000 0.000 0.281 33 T C -0.727 173.938 174.700 -0.057 0.000 1.005 33 T CA -0.630 61.359 62.100 -0.184 0.000 1.025 33 T CB 1.172 69.991 68.868 -0.081 0.000 0.977 33 T HN 0.446 nan 8.240 nan 0.000 0.458 34 I N 1.512 122.064 120.570 -0.030 0.000 2.466 34 I HA 0.754 4.924 4.170 -0.000 0.000 0.289 34 I C 0.531 176.672 176.117 0.039 0.000 1.026 34 I CA -0.604 60.692 61.300 -0.006 0.000 1.078 34 I CB 1.919 39.911 38.000 -0.013 0.000 1.249 34 I HN 1.110 nan 8.210 nan 0.000 0.429 35 G N 4.290 113.105 108.800 0.025 0.000 2.356 35 G HA2 0.216 4.176 3.960 -0.000 0.000 0.294 35 G HA3 0.216 4.176 3.960 -0.000 0.000 0.294 35 G C -0.206 174.702 174.900 0.013 0.000 1.423 35 G CA -0.845 44.284 45.100 0.048 0.000 0.806 35 G HN 0.735 nan 8.290 nan 0.000 0.527 36 R N -0.635 119.874 120.500 0.015 0.000 2.299 36 R HA 0.284 4.624 4.340 -0.000 0.000 0.197 36 R C 1.129 177.427 176.300 -0.003 0.000 0.971 36 R CA 0.819 56.914 56.100 -0.009 0.000 1.030 36 R CB 0.032 30.320 30.300 -0.021 0.000 0.932 36 R HN 0.469 nan 8.270 nan 0.000 0.477 37 S N 1.980 117.687 115.700 0.011 0.000 2.565 37 S HA 0.177 4.647 4.470 -0.000 0.000 0.276 37 S C -1.419 173.186 174.600 0.008 0.000 1.326 37 S CA -1.624 56.583 58.200 0.011 0.000 1.045 37 S CB 1.132 64.344 63.200 0.021 0.000 0.918 37 S HN 0.165 nan 8.310 nan 0.000 0.505 38 P HA -0.015 nan 4.420 nan 0.000 0.239 38 P C 0.444 177.751 177.300 0.013 0.000 1.184 38 P CA 0.556 63.660 63.100 0.006 0.000 0.760 38 P CB 0.067 31.770 31.700 0.004 0.000 0.884 39 R N -0.695 119.816 120.500 0.018 0.000 2.334 39 R HA 0.321 4.661 4.340 -0.000 0.000 0.212 39 R C 1.029 177.346 176.300 0.029 0.000 0.897 39 R CA -0.095 56.020 56.100 0.024 0.000 1.056 39 R CB 0.092 30.408 30.300 0.027 0.000 1.046 39 R HN 0.080 nan 8.270 nan 0.000 0.513 40 A N 1.807 124.642 122.820 0.024 0.000 2.462 40 A HA 0.034 4.354 4.320 -0.000 0.000 0.243 40 A C 0.573 178.175 177.584 0.030 0.000 1.076 40 A CA -0.266 51.785 52.037 0.023 0.000 0.773 40 A CB 0.402 19.412 19.000 0.016 0.000 1.010 40 A HN 0.039 nan 8.150 nan 0.000 0.493 41 D N 0.990 121.414 120.400 0.039 0.000 2.117 41 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 41 D C 0.337 176.689 176.300 0.086 0.000 0.987 41 D CA 1.663 55.716 54.000 0.089 0.000 0.829 41 D CB 0.014 40.907 40.800 0.154 0.000 0.961 41 D HN 0.567 nan 8.370 nan 0.000 0.460 42 I N 1.343 121.935 120.570 0.037 0.000 2.428 42 I HA 0.150 4.320 4.170 -0.000 0.000 0.279 42 I C 0.333 176.436 176.117 -0.024 0.000 1.040 42 I CA -0.621 60.667 61.300 -0.021 0.000 1.171 42 I CB 1.427 39.369 38.000 -0.097 0.000 1.312 42 I HN -0.265 nan 8.210 nan 0.000 0.470 43 R N 6.473 126.963 120.500 -0.017 0.000 2.421 43 R HA 0.274 4.614 4.340 -0.000 0.000 0.305 43 R C -0.800 175.479 176.300 -0.035 0.000 1.039 43 R CA -0.078 56.010 56.100 -0.020 0.000 1.003 43 R CB 0.515 30.806 30.300 -0.014 0.000 0.959 43 R HN 0.430 nan 8.270 nan 0.000 0.427 44 I N 4.723 125.270 120.570 -0.039 0.000 2.404 44 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 44 I C 0.060 176.141 176.117 -0.060 0.000 0.992 44 I CA -0.558 60.709 61.300 -0.055 0.000 1.149 44 I CB 1.570 39.527 38.000 -0.070 0.000 1.315 44 I HN 0.598 nan 8.210 nan 0.000 0.446 45 K N 4.555 124.915 120.400 -0.067 0.000 2.257 45 K HA 0.448 4.768 4.320 -0.000 0.000 0.270 45 K C -0.676 175.857 176.600 -0.111 0.000 1.098 45 K CA 0.054 56.294 56.287 -0.079 0.000 0.943 45 K CB 0.529 32.989 32.500 -0.066 0.000 1.316 45 K HN 0.667 nan 8.250 nan 0.000 0.447 46 S N 2.648 118.260 115.700 -0.148 0.000 2.583 46 S HA -0.004 4.466 4.470 -0.000 0.000 0.294 46 S C 0.062 174.471 174.600 -0.317 0.000 1.121 46 S CA -0.689 57.365 58.200 -0.244 0.000 0.910 46 S CB 1.636 64.732 63.200 -0.174 0.000 1.102 46 S HN 0.770 nan 8.310 nan 0.000 0.451 47 Q N 2.312 121.761 119.800 -0.584 0.000 2.436 47 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 47 Q C -0.024 175.778 176.000 -0.332 0.000 0.965 47 Q CA 1.284 56.788 55.803 -0.498 0.000 0.910 47 Q CB -0.105 28.291 28.738 -0.570 0.000 0.980 47 Q HN 0.800 nan 8.270 nan 0.000 0.491 48 F N -0.844 119.107 119.950 0.001 0.000 2.727 48 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 48 F C 0.353 176.170 175.800 0.029 0.000 1.097 48 F CA -0.406 57.603 58.000 0.014 0.000 1.330 48 F CB 0.272 39.274 39.000 0.003 0.000 1.084 48 F HN -0.259 nan 8.300 nan 0.000 0.578 49 V N 0.466 120.431 119.914 0.085 0.000 2.394 49 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 49 V C 0.553 176.751 176.094 0.173 0.000 1.031 49 V CA -0.872 61.465 62.300 0.061 0.000 0.881 49 V CB 1.304 33.064 31.823 -0.106 0.000 0.982 49 V HN 0.107 nan 8.190 nan 0.000 0.451 50 S N 5.012 120.938 115.700 0.377 0.000 2.569 50 S HA 0.104 4.574 4.470 -0.000 0.000 0.274 50 S C 1.512 176.187 174.600 0.126 0.000 1.353 50 S CA -0.427 57.891 58.200 0.197 0.000 1.023 50 S CB 0.395 63.666 63.200 0.118 0.000 0.876 50 S HN 0.701 nan 8.310 nan 0.000 0.540 51 R N 0.388 120.932 120.500 0.072 0.000 2.096 51 R HA -0.076 4.264 4.340 -0.000 0.000 0.240 51 R C 0.117 176.450 176.300 0.056 0.000 1.139 51 R CA 1.156 57.286 56.100 0.050 0.000 0.952 51 R CB -0.166 30.155 30.300 0.036 0.000 0.854 51 R HN 0.462 nan 8.270 nan 0.000 0.436 52 I N 0.180 120.787 120.570 0.062 0.000 2.623 52 I HA 0.068 4.238 4.170 -0.000 0.000 0.275 52 I C 0.458 176.619 176.117 0.073 0.000 1.108 52 I CA -0.332 61.006 61.300 0.062 0.000 1.120 52 I CB 1.063 39.092 38.000 0.049 0.000 1.249 52 I HN 0.092 nan 8.210 nan 0.000 0.500 53 H N 4.588 123.665 119.070 0.011 0.000 2.363 53 H HA 0.323 4.879 4.556 -0.000 0.000 0.301 53 H C 0.756 176.092 175.328 0.014 0.000 1.074 53 H CA 1.640 57.697 56.048 0.014 0.000 1.354 53 H CB 0.766 30.535 29.762 0.011 0.000 1.397 53 H HN 0.683 nan 8.280 nan 0.000 0.516 54 A N -0.678 122.224 122.820 0.136 0.000 2.586 54 A HA 0.537 4.857 4.320 -0.000 0.000 0.290 54 A C -1.388 176.213 177.584 0.028 0.000 1.086 54 A CA -0.164 51.920 52.037 0.078 0.000 0.665 54 A CB 0.734 19.809 19.000 0.125 0.000 1.279 54 A HN 0.378 nan 8.150 nan 0.000 0.423 55 V N -1.617 118.307 119.914 0.017 0.000 3.001 55 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 55 V C -0.956 175.127 176.094 -0.019 0.000 1.099 55 V CA -0.881 61.376 62.300 -0.071 0.000 0.989 55 V CB 1.612 33.426 31.823 -0.016 0.000 1.040 55 V HN 0.857 nan 8.190 nan 0.000 0.434 56 L N 2.903 124.085 121.223 -0.069 0.000 2.341 56 L HA 0.768 5.108 4.340 -0.000 0.000 0.278 56 L C -0.934 176.079 176.870 0.239 0.000 1.005 56 L CA -0.841 54.056 54.840 0.094 0.000 0.818 56 L CB 2.080 44.169 42.059 0.049 0.000 1.259 56 L HN 0.551 nan 8.230 nan 0.000 0.418 57 V N 3.276 123.369 119.914 0.297 0.000 2.444 57 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 57 V C 0.057 176.222 176.094 0.118 0.000 1.022 57 V CA -0.671 61.800 62.300 0.285 0.000 0.850 57 V CB 1.856 33.806 31.823 0.211 0.000 0.992 57 V HN 0.724 nan 8.190 nan 0.000 0.426 58 R N 3.416 123.911 120.500 -0.008 0.000 2.490 58 R HA 0.711 5.051 4.340 -0.000 0.000 0.278 58 R C -0.357 175.789 176.300 -0.256 0.000 1.069 58 R CA -0.182 55.651 56.100 -0.444 0.000 1.080 58 R CB 0.882 30.868 30.300 -0.524 0.000 1.030 58 R HN 0.742 nan 8.270 nan 0.000 0.491 59 K N 1.229 121.446 120.400 -0.304 0.000 2.507 59 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 59 K C -1.355 175.147 176.600 -0.164 0.000 0.943 59 K CA -0.660 55.524 56.287 -0.172 0.000 0.794 59 K CB 1.870 34.292 32.500 -0.130 0.000 1.188 59 K HN 0.752 nan 8.250 nan 0.000 0.428 60 S N 0.709 116.345 115.700 -0.107 0.000 2.774 60 S HA 0.567 5.037 4.470 -0.000 0.000 0.297 60 S C 0.022 174.595 174.600 -0.045 0.000 1.143 60 S CA -0.588 57.567 58.200 -0.074 0.000 1.090 60 S CB 0.685 63.850 63.200 -0.059 0.000 1.019 60 S HN 0.766 nan 8.310 nan 0.000 0.482 61 S N 1.172 116.849 115.700 -0.040 0.000 2.686 61 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 61 S C 0.209 174.801 174.600 -0.015 0.000 1.194 61 S CA -0.588 57.596 58.200 -0.027 0.000 0.990 61 S CB 0.094 63.276 63.200 -0.029 0.000 1.029 61 S HN 0.901 nan 8.310 nan 0.000 0.560 62 D N -1.504 118.890 120.400 -0.010 0.000 2.249 62 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 62 D C 0.680 176.980 176.300 0.001 0.000 1.114 62 D CA -0.068 53.931 54.000 -0.002 0.000 0.854 62 D CB -0.610 40.189 40.800 -0.002 0.000 1.132 62 D HN 1.053 nan 8.370 nan 0.000 0.461 63 D N -1.626 118.778 120.400 0.008 0.000 3.006 63 D HA 0.318 4.958 4.640 -0.000 0.000 0.205 63 D C 0.729 177.034 176.300 0.009 0.000 1.075 63 D CA 1.370 55.377 54.000 0.011 0.000 1.000 63 D CB -2.221 38.583 40.800 0.007 0.000 1.097 63 D HN 2.063 nan 8.370 nan 0.000 0.426 64 V N -1.408 118.507 119.914 0.003 0.000 3.130 64 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 64 V C 0.370 176.453 176.094 -0.018 0.000 1.158 64 V CA 0.055 62.349 62.300 -0.009 0.000 1.029 64 V CB 1.743 33.555 31.823 -0.019 0.000 1.057 64 V HN 0.672 nan 8.190 nan 0.000 0.436 65 Q N 1.223 120.989 119.800 -0.057 0.000 2.369 65 Q HA 0.456 4.796 4.340 -0.000 0.000 0.295 65 Q C 0.303 176.264 176.000 -0.065 0.000 1.075 65 Q CA 0.636 56.368 55.803 -0.119 0.000 0.941 65 Q CB 0.872 29.427 28.738 -0.305 0.000 1.260 65 Q HN 1.478 nan 8.270 nan 0.000 0.417 66 A N 2.037 124.865 122.820 0.014 0.000 2.286 66 A HA 0.773 5.092 4.320 -0.000 0.000 0.286 66 A C -0.912 176.661 177.584 -0.017 0.000 1.097 66 A CA 0.198 52.225 52.037 -0.017 0.000 0.821 66 A CB 1.095 20.095 19.000 -0.001 0.000 1.076 66 A HN 0.848 nan 8.150 nan 0.000 0.490 67 A N -0.038 122.663 122.820 -0.197 0.000 2.594 67 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 67 A C -1.616 175.745 177.584 -0.372 0.000 1.071 67 A CA -0.479 51.462 52.037 -0.159 0.000 0.685 67 A CB 0.669 19.619 19.000 -0.085 0.000 1.285 67 A HN 0.742 nan 8.150 nan 0.000 0.405 68 Y N 0.452 120.640 120.300 -0.187 0.000 2.361 68 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 68 Y C 0.720 176.526 175.900 -0.158 0.000 1.101 68 Y CA -0.088 57.912 58.100 -0.167 0.000 1.137 68 Y CB 1.637 39.971 38.460 -0.209 0.000 1.207 68 Y HN 0.782 nan 8.280 nan 0.000 0.463 69 R N 3.419 123.952 120.500 0.055 0.000 2.589 69 R HA 0.630 4.970 4.340 -0.000 0.000 0.293 69 R C -1.563 174.783 176.300 0.078 0.000 0.963 69 R CA -0.723 55.386 56.100 0.017 0.000 0.905 69 R CB 1.094 31.395 30.300 0.002 0.000 1.144 69 R HN 0.872 nan 8.270 nan 0.000 0.459 70 I N 5.223 125.842 120.570 0.081 0.000 2.378 70 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 70 I C -1.349 174.825 176.117 0.095 0.000 0.992 70 I CA -1.077 60.278 61.300 0.091 0.000 1.154 70 I CB 1.140 39.194 38.000 0.090 0.000 1.315 70 I HN 0.585 nan 8.210 nan 0.000 0.448 71 I N 6.732 127.354 120.570 0.087 0.000 2.441 71 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 71 I C -0.145 176.011 176.117 0.065 0.000 0.994 71 I CA -0.411 60.936 61.300 0.079 0.000 1.144 71 I CB 1.444 39.497 38.000 0.088 0.000 1.314 71 I HN 0.489 nan 8.210 nan 0.000 0.445 72 D N 3.751 124.179 120.400 0.047 0.000 2.372 72 D HA 0.542 5.182 4.640 -0.000 0.000 0.243 72 D C 0.466 176.764 176.300 -0.003 0.000 1.121 72 D CA 1.274 55.283 54.000 0.015 0.000 0.898 72 D CB 0.794 41.593 40.800 -0.001 0.000 1.202 72 D HN 0.929 nan 8.370 nan 0.000 0.428 73 G N 2.737 111.509 108.800 -0.048 0.000 2.685 73 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.387 73 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.387 73 G C -0.711 174.196 174.900 0.012 0.000 1.324 73 G CA -0.181 44.897 45.100 -0.036 0.000 0.878 73 G HN 0.847 nan 8.290 nan 0.000 0.527 74 D N -1.006 119.408 120.400 0.024 0.000 2.478 74 D HA 0.525 5.165 4.640 -0.000 0.000 0.263 74 D C 1.140 177.494 176.300 0.089 0.000 1.153 74 D CA -0.239 53.796 54.000 0.059 0.000 1.038 74 D CB 0.496 41.324 40.800 0.047 0.000 1.120 74 D HN 0.588 nan 8.370 nan 0.000 0.564 75 E N -1.171 119.104 120.200 0.126 0.000 2.396 75 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 75 E C 0.060 176.696 176.600 0.061 0.000 1.023 75 E CA 0.863 57.339 56.400 0.127 0.000 0.857 75 E CB -0.020 29.763 29.700 0.139 0.000 0.775 75 E HN 0.345 nan 8.360 nan 0.000 0.525 76 D N -0.422 120.007 120.400 0.048 0.000 2.491 76 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 76 D C 0.627 176.940 176.300 0.022 0.000 1.183 76 D CA 0.256 54.272 54.000 0.027 0.000 0.827 76 D CB 0.385 41.198 40.800 0.023 0.000 0.989 76 D HN 0.193 nan 8.370 nan 0.000 0.494 77 G N 1.683 110.501 108.800 0.029 0.000 2.361 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.294 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.294 77 G C 0.151 175.058 174.900 0.011 0.000 1.004 77 G CA 0.207 45.320 45.100 0.021 0.000 0.870 77 G HN 0.194 nan 8.290 nan 0.000 0.510 78 Q N 0.560 120.365 119.800 0.008 0.000 2.347 78 Q HA 0.468 4.807 4.340 -0.000 0.000 0.262 78 Q C 0.465 176.452 176.000 -0.022 0.000 0.980 78 Q CA -0.236 55.565 55.803 -0.004 0.000 0.867 78 Q CB 1.623 30.361 28.738 -0.000 0.000 1.242 78 Q HN 0.411 nan 8.270 nan 0.000 0.453 79 S N 1.229 116.910 115.700 -0.032 0.000 2.576 79 S HA 0.241 4.711 4.470 -0.000 0.000 0.272 79 S C 0.739 175.281 174.600 -0.097 0.000 1.352 79 S CA -0.434 57.729 58.200 -0.063 0.000 1.021 79 S CB 0.465 63.637 63.200 -0.047 0.000 0.887 79 S HN 0.688 nan 8.310 nan 0.000 0.542 80 S N -0.051 115.537 115.700 -0.187 0.000 2.745 80 S HA 0.696 5.166 4.470 -0.000 0.000 0.292 80 S C -0.410 174.106 174.600 -0.139 0.000 1.127 80 S CA -0.979 57.071 58.200 -0.251 0.000 1.007 80 S CB 0.432 63.185 63.200 -0.744 0.000 1.165 80 S HN 0.535 nan 8.310 nan 0.000 0.544 81 V N 1.814 121.697 119.914 -0.053 0.000 2.435 81 V HA 0.521 4.641 4.120 -0.000 0.000 0.290 81 V C 0.122 176.287 176.094 0.119 0.000 1.030 81 V CA -0.805 61.514 62.300 0.031 0.000 0.881 81 V CB 0.268 32.127 31.823 0.060 0.000 0.983 81 V HN 1.013 nan 8.190 nan 0.000 0.445 82 N N 2.248 121.005 118.700 0.093 0.000 2.980 82 N HA -0.178 4.562 4.740 -0.000 0.000 0.213 82 N C 1.101 176.717 175.510 0.176 0.000 0.892 82 N CA 1.370 54.501 53.050 0.135 0.000 1.025 82 N CB -1.258 37.346 38.487 0.194 0.000 1.030 82 N HN 1.395 nan 8.380 nan 0.000 0.585 83 G N 1.007 109.871 108.800 0.107 0.000 2.651 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.387 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.387 83 G C 0.140 175.178 174.900 0.230 0.000 1.291 83 G CA 1.321 46.461 45.100 0.066 0.000 0.958 83 G HN 0.373 nan 8.290 nan 0.000 0.549 87 N N 4.989 123.661 118.700 -0.047 0.000 2.714 87 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 87 N C 0.938 176.437 175.510 -0.018 0.000 1.117 87 N CA 1.015 54.051 53.050 -0.025 0.000 0.719 87 N CB -0.941 37.534 38.487 -0.019 0.000 1.081 87 N HN 1.604 nan 8.380 nan 0.000 0.557 88 G N -1.300 107.488 108.800 -0.019 0.000 2.176 88 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 88 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 88 G C -0.125 174.768 174.900 -0.011 0.000 0.979 88 G CA 0.665 45.758 45.100 -0.013 0.000 0.641 88 G HN 0.292 nan 8.290 nan 0.000 0.530 89 K N -0.134 120.257 120.400 -0.016 0.000 2.318 89 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 89 K C -0.318 176.275 176.600 -0.012 0.000 0.942 89 K CA -1.108 55.173 56.287 -0.011 0.000 0.808 89 K CB 1.837 34.332 32.500 -0.008 0.000 1.189 89 K HN 0.036 nan 8.250 nan 0.000 0.428 90 K N 1.466 121.864 120.400 -0.002 0.000 2.312 90 K HA 0.185 4.505 4.320 -0.000 0.000 0.287 90 K C -0.315 176.289 176.600 0.006 0.000 1.062 90 K CA -0.279 56.011 56.287 0.004 0.000 0.934 90 K CB 0.523 33.028 32.500 0.008 0.000 1.027 90 K HN 0.451 nan 8.250 nan 0.000 0.478 91 V N 0.738 120.657 119.914 0.007 0.000 2.919 91 V HA 0.425 4.545 4.120 -0.000 0.000 0.316 91 V C 0.319 176.432 176.094 0.032 0.000 1.077 91 V CA -0.644 61.668 62.300 0.019 0.000 0.977 91 V CB 2.146 33.978 31.823 0.014 0.000 1.039 91 V HN 0.610 nan 8.190 nan 0.000 0.441 92 Q N 0.736 120.560 119.800 0.040 0.000 2.304 92 Q HA 0.362 4.702 4.340 -0.000 0.000 0.204 92 Q C 0.031 176.065 176.000 0.057 0.000 0.936 92 Q CA 1.002 56.828 55.803 0.039 0.000 0.878 92 Q CB 0.650 29.406 28.738 0.030 0.000 0.983 92 Q HN 0.941 nan 8.270 nan 0.000 0.516 93 E N -0.160 120.084 120.200 0.074 0.000 2.383 93 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 93 E C -1.295 175.395 176.600 0.151 0.000 0.918 93 E CA -0.579 55.876 56.400 0.091 0.000 0.764 93 E CB 2.257 31.992 29.700 0.059 0.000 1.252 93 E HN 0.028 nan 8.360 nan 0.000 0.449 94 H N 0.616 119.697 119.070 0.018 0.000 3.137 94 H HA 0.327 4.883 4.556 -0.000 0.000 0.336 94 H C -1.581 173.751 175.328 0.006 0.000 1.055 94 H CA -0.383 55.673 56.048 0.013 0.000 1.349 94 H CB 0.774 30.545 29.762 0.015 0.000 1.939 94 H HN 0.469 nan 8.280 nan 0.000 0.487 95 I N 6.488 126.741 120.570 -0.528 0.000 2.436 95 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 95 I C 0.352 176.111 176.117 -0.595 0.000 1.083 95 I CA -0.048 61.016 61.300 -0.393 0.000 1.372 95 I CB 0.289 38.134 38.000 -0.259 0.000 1.408 95 I HN 0.488 nan 8.210 nan 0.000 0.516 96 I N 6.790 127.192 120.570 -0.280 0.000 2.556 96 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 96 I C 0.337 176.391 176.117 -0.105 0.000 1.114 96 I CA 0.285 61.498 61.300 -0.146 0.000 1.418 96 I CB 0.565 38.433 38.000 -0.220 0.000 1.394 96 I HN 0.638 nan 8.210 nan 0.000 0.552 97 Q N 5.324 125.182 119.800 0.097 0.000 2.337 97 Q HA 0.233 4.573 4.340 -0.000 0.000 0.270 97 Q C -0.366 175.860 176.000 0.376 0.000 1.043 97 Q CA -0.716 55.204 55.803 0.195 0.000 0.794 97 Q CB 1.927 30.733 28.738 0.113 0.000 1.281 97 Q HN 0.647 nan 8.270 nan 0.000 0.446 98 T N 2.449 117.281 114.554 0.463 0.000 2.765 98 T HA 0.215 4.565 4.350 -0.000 0.000 0.275 98 T C 1.077 175.879 174.700 0.169 0.000 1.007 98 T CA 2.089 64.353 62.100 0.274 0.000 1.175 98 T CB -0.527 68.390 68.868 0.083 0.000 0.993 98 T HN 1.084 nan 8.240 nan 0.000 0.510 99 G N 4.389 113.272 108.800 0.138 0.000 2.307 99 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.210 99 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.210 99 G C -0.119 174.847 174.900 0.111 0.000 1.005 99 G CA -0.008 45.148 45.100 0.094 0.000 0.634 99 G HN 0.766 nan 8.290 nan 0.000 0.496 100 D N 1.236 121.737 120.400 0.168 0.000 2.419 100 D HA 0.480 5.120 4.640 -0.000 0.000 0.236 100 D C 0.424 176.787 176.300 0.105 0.000 1.165 100 D CA 0.671 54.757 54.000 0.144 0.000 0.882 100 D CB 0.876 41.813 40.800 0.228 0.000 1.201 100 D HN 0.556 nan 8.370 nan 0.000 0.443 101 E N 0.927 121.154 120.200 0.046 0.000 2.256 101 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 101 E C -1.278 175.315 176.600 -0.012 0.000 0.877 101 E CA -0.628 55.787 56.400 0.025 0.000 0.757 101 E CB 1.044 30.752 29.700 0.014 0.000 1.183 101 E HN 0.326 nan 8.360 nan 0.000 0.418 102 I N 4.235 124.800 120.570 -0.008 0.000 2.436 102 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 102 I C -0.207 175.898 176.117 -0.021 0.000 1.010 102 I CA -0.878 60.406 61.300 -0.028 0.000 1.098 102 I CB 1.748 39.738 38.000 -0.017 0.000 1.266 102 I HN 0.311 nan 8.210 nan 0.000 0.434 106 P HA 0.316 nan 4.420 nan 0.000 0.262 106 P C 0.144 177.525 177.300 0.135 0.000 1.199 106 P CA 0.826 63.967 63.100 0.069 0.000 0.763 106 P CB 1.096 32.780 31.700 -0.027 0.000 0.790 107 Q N 0.339 120.180 119.800 0.069 0.000 2.324 107 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 107 Q C -0.648 175.371 176.000 0.031 0.000 0.645 107 Q CA 1.109 56.944 55.803 0.054 0.000 1.377 107 Q CB -1.550 27.235 28.738 0.079 0.000 1.486 107 Q HN 0.340 nan 8.270 nan 0.000 0.796 108 V N 0.567 120.496 119.914 0.024 0.000 2.588 108 V HA 0.934 5.054 4.120 -0.000 0.000 0.304 108 V C -0.913 175.165 176.094 -0.028 0.000 1.042 108 V CA 0.572 62.865 62.300 -0.012 0.000 0.877 108 V CB 2.110 33.915 31.823 -0.030 0.000 0.996 108 V HN 0.563 nan 8.190 nan 0.000 0.425 109 S N 5.061 120.742 115.700 -0.032 0.000 2.611 109 S HA 0.835 5.305 4.470 -0.000 0.000 0.268 109 S C -1.059 173.525 174.600 -0.028 0.000 1.156 109 S CA -0.237 57.945 58.200 -0.031 0.000 0.817 109 S CB 1.520 64.710 63.200 -0.017 0.000 1.122 109 S HN 1.906 nan 8.310 nan 0.000 0.466 110 V N -2.660 117.242 119.914 -0.019 0.000 2.735 110 V HA 1.061 5.181 4.120 -0.000 0.000 0.310 110 V C -0.086 176.023 176.094 0.024 0.000 1.061 110 V CA -0.539 61.757 62.300 -0.007 0.000 0.913 110 V CB 0.712 32.526 31.823 -0.017 0.000 1.005 110 V HN 1.545 nan 8.190 nan 0.000 0.428 111 R N 2.070 122.592 120.500 0.037 0.000 2.740 111 R HA 0.840 5.180 4.340 -0.000 0.000 0.282 111 R C -1.472 174.903 176.300 0.125 0.000 0.969 111 R CA -0.660 55.482 56.100 0.069 0.000 0.918 111 R CB 1.630 31.949 30.300 0.032 0.000 1.175 111 R HN 1.372 nan 8.270 nan 0.000 0.464 112 Y N 0.485 120.800 120.300 0.025 0.000 2.468 112 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 112 Y C -0.449 175.487 175.900 0.061 0.000 1.021 112 Y CA -0.631 57.494 58.100 0.042 0.000 1.079 112 Y CB 2.086 40.589 38.460 0.072 0.000 1.226 112 Y HN 0.807 nan 8.280 nan 0.000 0.460 113 E N 3.590 123.293 120.200 -0.829 0.000 2.390 113 E HA 0.147 4.497 4.350 -0.000 0.000 0.277 113 E C -2.312 173.835 176.600 -0.754 0.000 0.939 113 E CA -1.086 54.943 56.400 -0.618 0.000 0.769 113 E CB 2.607 32.143 29.700 -0.273 0.000 1.251 113 E HN 0.598 nan 8.360 nan 0.000 0.450 114 Y N 2.545 122.522 120.300 -0.538 0.000 2.721 114 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 114 Y C -0.040 175.715 175.900 -0.240 0.000 1.003 114 Y CA -0.417 57.447 58.100 -0.392 0.000 1.275 114 Y CB 0.260 38.573 38.460 -0.245 0.000 1.097 114 Y HN 0.427 nan 8.280 nan 0.000 0.514 115 R N 2.354 122.582 120.500 -0.454 0.000 2.611 115 R HA 0.852 5.192 4.340 -0.000 0.000 0.243 115 R C 0.081 176.151 176.300 -0.384 0.000 1.260 115 R CA 0.186 56.083 56.100 -0.338 0.000 1.095 115 R CB 0.503 30.663 30.300 -0.233 0.000 1.259 115 R HN 0.665 nan 8.270 nan 0.000 0.575 116 R N 0.000 120.360 120.500 -0.233 0.000 2.786 116 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 116 R CA 0.000 55.991 56.100 -0.181 0.000 0.921 116 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535