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 1y8r_1_F DATA FIRST_RESID 14 DATA SEQUENCE GDKKEGEYIK LKVIGQDSSE IHFKVKMTTH LKKLKESYCQ RQGVPMNSLR DATA SEQUENCE FLFEGQRIAD NHTPKELGME EEDVIEVYQE QTGG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.910 174.900 0.016 0.000 0.946 14 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 15 D N -0.589 119.850 120.400 0.065 0.000 2.683 15 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 15 D C -0.904 175.523 176.300 0.213 0.000 1.238 15 D CA -0.353 53.720 54.000 0.122 0.000 0.759 15 D CB 2.435 43.301 40.800 0.110 0.000 1.349 15 D HN 0.741 nan 8.370 nan 0.000 0.426 16 K N 0.405 120.922 120.400 0.195 0.000 2.469 16 K HA 0.826 5.146 4.320 -0.000 0.000 0.268 16 K C -0.846 175.822 176.600 0.114 0.000 1.027 16 K CA -0.821 55.561 56.287 0.159 0.000 0.893 16 K CB 2.801 35.359 32.500 0.097 0.000 1.460 16 K HN 0.205 nan 8.250 nan 0.000 0.449 17 K N -0.333 120.100 120.400 0.054 0.000 2.056 17 K HA 0.265 4.585 4.320 -0.000 0.000 0.252 17 K C -1.256 175.337 176.600 -0.012 0.000 0.900 17 K CA -0.730 55.559 56.287 0.003 0.000 0.763 17 K CB 1.077 33.542 32.500 -0.058 0.000 1.558 17 K HN 0.609 nan 8.250 nan 0.000 0.448 18 E N 1.141 121.321 120.200 -0.033 0.000 2.383 18 E HA 0.314 4.664 4.350 -0.000 0.000 0.257 18 E C -0.434 176.141 176.600 -0.043 0.000 1.079 18 E CA 1.554 57.930 56.400 -0.039 0.000 0.934 18 E CB -0.590 29.081 29.700 -0.049 0.000 0.978 18 E HN 0.682 nan 8.360 nan 0.000 0.462 19 G N 4.275 113.048 108.800 -0.045 0.000 2.785 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 19 G C -0.873 174.007 174.900 -0.033 0.000 1.155 19 G CA -0.548 44.514 45.100 -0.064 0.000 0.760 19 G HN 0.495 nan 8.290 nan 0.000 0.624 20 E N 0.390 120.562 120.200 -0.048 0.000 2.308 20 E HA 0.654 5.003 4.350 -0.000 0.000 0.275 20 E C -0.351 176.343 176.600 0.157 0.000 0.890 20 E CA -0.921 55.507 56.400 0.047 0.000 0.754 20 E CB 2.425 32.162 29.700 0.062 0.000 1.207 20 E HN 0.668 nan 8.360 nan 0.000 0.426 21 Y N 0.692 121.003 120.300 0.018 0.000 2.838 21 Y HA 0.086 4.636 4.550 -0.000 0.000 0.264 21 Y C -0.351 175.559 175.900 0.018 0.000 1.003 21 Y CA -0.337 57.772 58.100 0.014 0.000 1.246 21 Y CB 0.674 39.138 38.460 0.007 0.000 1.390 21 Y HN 0.373 nan 8.280 nan 0.000 0.502 22 I N 1.443 122.120 120.570 0.177 0.000 2.797 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.307 22 I C -0.372 175.803 176.117 0.096 0.000 1.033 22 I CA -0.584 60.772 61.300 0.092 0.000 1.071 22 I CB 1.789 39.827 38.000 0.064 0.000 1.255 22 I HN -0.107 nan 8.210 nan 0.000 0.445 23 K N 4.408 124.860 120.400 0.086 0.000 2.156 23 K HA 0.850 5.170 4.320 -0.000 0.000 0.250 23 K C -1.638 175.032 176.600 0.116 0.000 0.955 23 K CA -0.490 55.865 56.287 0.114 0.000 0.855 23 K CB 1.297 33.861 32.500 0.106 0.000 1.101 23 K HN 0.578 nan 8.250 nan 0.000 0.434 24 L N 2.185 123.501 121.223 0.155 0.000 2.469 24 L HA 0.424 4.764 4.340 -0.000 0.000 0.256 24 L C -1.241 175.692 176.870 0.105 0.000 1.006 24 L CA -1.011 53.909 54.840 0.133 0.000 0.832 24 L CB 2.498 44.635 42.059 0.129 0.000 1.421 24 L HN 0.655 nan 8.230 nan 0.000 0.410 25 K N 1.345 121.750 120.400 0.008 0.000 2.521 25 K HA 0.583 4.903 4.320 -0.000 0.000 0.248 25 K C -1.325 175.207 176.600 -0.114 0.000 0.978 25 K CA -0.633 55.492 56.287 -0.270 0.000 0.947 25 K CB 1.971 34.241 32.500 -0.383 0.000 1.165 25 K HN 0.204 nan 8.250 nan 0.000 0.445 26 V N 5.107 124.996 119.914 -0.041 0.000 2.465 26 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 26 V C 0.226 176.334 176.094 0.023 0.000 1.045 26 V CA -0.586 61.766 62.300 0.086 0.000 0.938 26 V CB 0.919 32.948 31.823 0.344 0.000 0.986 26 V HN 0.695 nan 8.190 nan 0.000 0.467 27 I N 3.501 124.057 120.570 -0.023 0.000 2.460 27 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 27 I C 0.943 177.002 176.117 -0.097 0.000 0.989 27 I CA -0.279 60.994 61.300 -0.045 0.000 1.173 27 I CB 1.829 39.790 38.000 -0.065 0.000 1.338 27 I HN 0.715 nan 8.210 nan 0.000 0.456 28 G N 2.623 111.404 108.800 -0.032 0.000 2.528 28 G HA2 0.156 4.116 3.960 -0.000 0.000 0.289 28 G HA3 0.156 4.116 3.960 -0.000 0.000 0.289 28 G C 0.245 175.043 174.900 -0.169 0.000 1.192 28 G CA -0.282 44.784 45.100 -0.057 0.000 0.921 28 G HN 0.726 nan 8.290 nan 0.000 0.512 29 Q N -0.964 118.713 119.800 -0.205 0.000 2.230 29 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 29 Q C 1.725 177.662 176.000 -0.104 0.000 0.963 29 Q CA 1.723 57.393 55.803 -0.222 0.000 0.866 29 Q CB 0.021 28.641 28.738 -0.197 0.000 0.931 29 Q HN 0.772 nan 8.270 nan 0.000 0.452 30 D N -1.812 118.550 120.400 -0.063 0.000 2.363 30 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 30 D C 0.335 176.617 176.300 -0.030 0.000 1.020 30 D CA 0.692 54.672 54.000 -0.033 0.000 0.892 30 D CB 0.273 41.062 40.800 -0.018 0.000 0.900 30 D HN 0.061 nan 8.370 nan 0.000 0.531 31 S N -1.936 113.736 115.700 -0.046 0.000 3.391 31 S HA -0.232 4.238 4.470 -0.000 0.000 0.283 31 S C 0.388 174.975 174.600 -0.021 0.000 1.272 31 S CA 0.571 58.749 58.200 -0.037 0.000 0.912 31 S CB -2.137 61.049 63.200 -0.023 0.000 1.109 31 S HN 0.613 nan 8.310 nan 0.000 0.648 32 S N 0.358 116.050 115.700 -0.013 0.000 2.626 32 S HA 0.649 5.119 4.470 -0.000 0.000 0.257 32 S C -0.190 174.415 174.600 0.008 0.000 1.288 32 S CA 0.376 58.578 58.200 0.003 0.000 0.980 32 S CB 1.150 64.361 63.200 0.018 0.000 0.975 32 S HN 0.572 nan 8.310 nan 0.000 0.577 33 E N -0.131 120.073 120.200 0.006 0.000 2.375 33 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 33 E C -1.792 174.774 176.600 -0.057 0.000 0.972 33 E CA -0.439 55.947 56.400 -0.024 0.000 0.782 33 E CB 1.423 31.095 29.700 -0.047 0.000 1.229 33 E HN 0.631 nan 8.360 nan 0.000 0.439 34 I N 3.195 123.676 120.570 -0.148 0.000 2.599 34 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 34 I C -1.248 174.535 176.117 -0.556 0.000 1.168 34 I CA -0.626 60.491 61.300 -0.304 0.000 1.060 34 I CB 1.403 39.167 38.000 -0.393 0.000 1.249 34 I HN 0.531 nan 8.210 nan 0.000 0.442 35 H N 5.590 124.440 119.070 -0.367 0.000 2.722 35 H HA 0.427 4.983 4.556 -0.000 0.000 0.328 35 H C -0.768 174.333 175.328 -0.378 0.000 1.067 35 H CA 0.756 56.644 56.048 -0.266 0.000 1.447 35 H CB 0.550 30.247 29.762 -0.109 0.000 1.469 35 H HN 0.237 nan 8.280 nan 0.000 0.544 36 F N 1.117 121.153 119.950 0.144 0.000 2.631 36 F HA 0.557 5.084 4.527 -0.000 0.000 0.350 36 F C -0.149 175.705 175.800 0.090 0.000 1.080 36 F CA -1.006 57.056 58.000 0.104 0.000 1.026 36 F CB 1.339 40.390 39.000 0.087 0.000 1.347 36 F HN 0.269 nan 8.300 nan 0.000 0.501 37 K N 1.358 121.945 120.400 0.313 0.000 2.651 37 K HA 0.579 4.899 4.320 -0.000 0.000 0.259 37 K C -1.737 174.942 176.600 0.132 0.000 1.017 37 K CA -0.472 55.924 56.287 0.182 0.000 0.897 37 K CB 2.261 34.848 32.500 0.145 0.000 1.262 37 K HN 0.443 nan 8.250 nan 0.000 0.460 38 V N -1.020 118.953 119.914 0.099 0.000 3.156 38 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 38 V C -0.785 175.352 176.094 0.072 0.000 1.234 38 V CA -1.234 61.099 62.300 0.054 0.000 1.065 38 V CB 1.841 33.666 31.823 0.003 0.000 1.088 38 V HN 0.579 nan 8.190 nan 0.000 0.451 39 K N 0.180 120.596 120.400 0.027 0.000 2.249 39 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 39 K C 0.654 177.284 176.600 0.050 0.000 1.033 39 K CA -0.335 55.967 56.287 0.026 0.000 0.946 39 K CB 1.336 33.773 32.500 -0.104 0.000 1.005 39 K HN 0.779 nan 8.250 nan 0.000 0.469 40 M N 2.584 122.254 119.600 0.117 0.000 2.229 40 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 40 M C 1.062 177.385 176.300 0.039 0.000 1.063 40 M CA 1.924 57.267 55.300 0.073 0.000 1.114 40 M CB -0.098 32.565 32.600 0.104 0.000 1.387 40 M HN 0.861 nan 8.290 nan 0.000 0.420 41 T N -0.326 114.253 114.554 0.041 0.000 2.809 41 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 41 T C 0.961 175.681 174.700 0.033 0.000 1.039 41 T CA 1.149 63.264 62.100 0.025 0.000 1.141 41 T CB -0.903 67.971 68.868 0.010 0.000 0.869 41 T HN 0.605 nan 8.240 nan 0.000 0.437 42 T N 1.185 115.749 114.554 0.017 0.000 2.855 42 T HA 0.037 4.387 4.350 -0.000 0.000 0.322 42 T C 0.323 175.089 174.700 0.110 0.000 1.088 42 T CA -0.439 61.690 62.100 0.048 0.000 1.104 42 T CB 0.214 69.077 68.868 -0.008 0.000 0.996 42 T HN 0.229 nan 8.240 nan 0.000 0.549 43 H N 0.215 119.256 119.070 -0.049 0.000 2.540 43 H HA 0.208 4.764 4.556 -0.000 0.000 0.383 43 H C 1.145 176.433 175.328 -0.066 0.000 1.859 43 H CA -0.506 55.516 56.048 -0.045 0.000 1.451 43 H CB 0.071 29.808 29.762 -0.042 0.000 1.584 43 H HN 0.546 nan 8.280 nan 0.000 0.575 44 L N -0.131 121.103 121.223 0.018 0.000 2.672 44 L HA 0.103 4.443 4.340 -0.000 0.000 0.236 44 L C 2.219 179.002 176.870 -0.146 0.000 1.092 44 L CA 0.133 54.922 54.840 -0.086 0.000 0.887 44 L CB -0.051 41.944 42.059 -0.107 0.000 1.168 44 L HN 0.528 nan 8.230 nan 0.000 0.502 45 K N 0.845 121.204 120.400 -0.068 0.000 2.218 45 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 45 K C 1.756 178.270 176.600 -0.144 0.000 1.046 45 K CA 1.175 57.398 56.287 -0.106 0.000 0.933 45 K CB 0.263 32.760 32.500 -0.005 0.000 0.728 45 K HN 0.142 nan 8.250 nan 0.000 0.454 46 K N 1.031 121.362 120.400 -0.116 0.000 1.985 46 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 46 K C 2.224 178.694 176.600 -0.217 0.000 1.047 46 K CA 1.265 57.474 56.287 -0.131 0.000 0.932 46 K CB -0.894 31.547 32.500 -0.098 0.000 0.716 46 K HN 0.267 nan 8.250 nan 0.000 0.439 47 L N 1.655 122.704 121.223 -0.291 0.000 2.131 47 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 47 L C 2.278 178.841 176.870 -0.513 0.000 1.092 47 L CA 1.501 56.053 54.840 -0.481 0.000 0.759 47 L CB -0.115 41.676 42.059 -0.447 0.000 0.903 47 L HN 0.149 nan 8.230 nan 0.000 0.435 48 K N -0.283 119.791 120.400 -0.542 0.000 2.103 48 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 48 K C 1.888 178.361 176.600 -0.213 0.000 1.048 48 K CA 1.925 57.766 56.287 -0.744 0.000 0.930 48 K CB -0.129 31.886 32.500 -0.808 0.000 0.716 48 K HN 0.490 nan 8.250 nan 0.000 0.444 49 E N 0.232 120.335 120.200 -0.162 0.000 2.158 49 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 49 E C 2.009 178.591 176.600 -0.031 0.000 0.982 49 E CA 0.720 57.091 56.400 -0.048 0.000 0.823 49 E CB 0.077 29.743 29.700 -0.056 0.000 0.766 49 E HN 0.129 nan 8.360 nan 0.000 0.468 50 S N -0.167 115.453 115.700 -0.135 0.000 2.423 50 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 50 S C 1.725 176.328 174.600 0.006 0.000 1.014 50 S CA 0.810 58.929 58.200 -0.135 0.000 0.965 50 S CB -0.129 62.851 63.200 -0.366 0.000 0.785 50 S HN 0.371 nan 8.310 nan 0.000 0.495 51 Y N 2.064 122.312 120.300 -0.088 0.000 2.117 51 Y HA -0.134 4.416 4.550 -0.000 0.000 0.277 51 Y C 2.928 178.974 175.900 0.244 0.000 1.104 51 Y CA 1.898 60.177 58.100 0.298 0.000 1.089 51 Y CB -1.087 37.611 38.460 0.398 0.000 0.999 51 Y HN 0.530 nan 8.280 nan 0.000 0.480 52 C N 0.508 120.032 119.300 0.373 0.000 2.403 52 C HA -0.196 4.264 4.460 -0.000 0.000 0.282 52 C C 2.471 177.500 174.990 0.066 0.000 1.297 52 C CA 1.081 60.221 59.018 0.204 0.000 1.785 52 C CB -1.755 26.148 27.740 0.272 0.000 1.963 52 C HN 0.717 nan 8.230 nan 0.000 0.507 53 Q N 1.601 121.440 119.800 0.067 0.000 2.135 53 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 53 Q C 2.092 178.099 176.000 0.013 0.000 0.981 53 Q CA 1.882 57.708 55.803 0.037 0.000 0.856 53 Q CB -0.577 28.184 28.738 0.039 0.000 0.902 53 Q HN 0.638 nan 8.270 nan 0.000 0.425 54 R N -0.334 120.161 120.500 -0.007 0.000 2.555 54 R HA 0.185 4.525 4.340 -0.000 0.000 0.272 54 R C 0.076 176.318 176.300 -0.097 0.000 1.089 54 R CA 0.332 56.408 56.100 -0.040 0.000 1.126 54 R CB -0.102 30.181 30.300 -0.028 0.000 1.250 54 R HN 0.280 nan 8.270 nan 0.000 0.551 55 Q N -3.069 116.685 119.800 -0.075 0.000 1.892 55 Q HA 0.257 4.597 4.340 -0.000 0.000 0.200 55 Q C 0.893 176.883 176.000 -0.017 0.000 0.726 55 Q CA 0.633 56.395 55.803 -0.069 0.000 0.853 55 Q CB 1.160 29.827 28.738 -0.117 0.000 1.211 55 Q HN 0.268 nan 8.270 nan 0.000 0.420 56 G N 0.216 109.017 108.800 0.001 0.000 2.412 56 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 56 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 56 G C 0.279 175.199 174.900 0.033 0.000 1.038 56 G CA 0.390 45.499 45.100 0.016 0.000 0.628 56 G HN 0.280 nan 8.290 nan 0.000 0.531 57 V N 3.013 122.952 119.914 0.041 0.000 2.681 57 V HA 0.220 4.340 4.120 -0.000 0.000 0.306 57 V C -1.138 175.003 176.094 0.078 0.000 1.077 57 V CA -0.058 62.279 62.300 0.061 0.000 1.224 57 V CB 0.314 32.189 31.823 0.086 0.000 0.879 57 V HN 0.278 nan 8.190 nan 0.000 0.494 58 P HA 0.004 nan 4.420 nan 0.000 0.262 58 P C 0.648 178.006 177.300 0.096 0.000 1.182 58 P CA -0.096 63.044 63.100 0.067 0.000 0.761 58 P CB 0.453 32.184 31.700 0.051 0.000 0.795 59 M N 5.183 124.843 119.600 0.100 0.000 2.226 59 M HA -0.265 4.215 4.480 -0.000 0.000 0.257 59 M C 0.076 176.462 176.300 0.143 0.000 1.070 59 M CA 1.988 57.367 55.300 0.132 0.000 1.087 59 M CB -1.546 31.105 32.600 0.086 0.000 1.278 59 M HN 0.323 nan 8.290 nan 0.000 0.426 60 N N 0.230 118.987 118.700 0.095 0.000 2.663 60 N HA 0.336 5.076 4.740 -0.000 0.000 0.250 60 N C -0.269 175.281 175.510 0.067 0.000 1.129 60 N CA 0.436 53.536 53.050 0.083 0.000 0.995 60 N CB 0.234 38.757 38.487 0.058 0.000 1.324 60 N HN 0.489 nan 8.380 nan 0.000 0.512 61 S N 0.489 116.231 115.700 0.069 0.000 2.474 61 S HA 0.119 4.589 4.470 -0.000 0.000 0.223 61 S C -0.487 174.130 174.600 0.028 0.000 0.880 61 S CA -0.540 57.687 58.200 0.045 0.000 1.579 61 S CB -0.632 62.595 63.200 0.044 0.000 1.264 61 S HN 0.267 nan 8.310 nan 0.000 0.616 62 L N 1.326 122.566 121.223 0.029 0.000 2.301 62 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 62 L C -0.094 176.742 176.870 -0.057 0.000 1.016 62 L CA -1.057 53.736 54.840 -0.078 0.000 0.821 62 L CB 1.818 43.747 42.059 -0.216 0.000 1.346 62 L HN 0.128 nan 8.230 nan 0.000 0.429 63 R N 0.983 121.392 120.500 -0.152 0.000 2.473 63 R HA 0.458 4.798 4.340 -0.000 0.000 0.303 63 R C -1.804 174.448 176.300 -0.081 0.000 1.002 63 R CA -0.497 55.593 56.100 -0.017 0.000 0.884 63 R CB 0.986 31.302 30.300 0.026 0.000 1.173 63 R HN 0.344 nan 8.270 nan 0.000 0.464 64 F N 5.378 125.321 119.950 -0.012 0.000 2.390 64 F HA 0.333 4.860 4.527 -0.000 0.000 0.361 64 F C -0.302 175.513 175.800 0.025 0.000 1.124 64 F CA -0.612 57.377 58.000 -0.017 0.000 1.149 64 F CB 0.808 39.763 39.000 -0.075 0.000 1.160 64 F HN 0.204 nan 8.300 nan 0.000 0.501 65 L N 4.565 125.923 121.223 0.224 0.000 2.329 65 L HA 0.411 4.750 4.340 -0.000 0.000 0.279 65 L C -0.744 176.278 176.870 0.253 0.000 1.014 65 L CA -0.760 54.194 54.840 0.189 0.000 0.814 65 L CB 1.276 43.410 42.059 0.125 0.000 1.257 65 L HN 0.398 nan 8.230 nan 0.000 0.424 66 F N 3.066 123.063 119.950 0.079 0.000 2.308 66 F HA 0.335 4.862 4.527 0.000 0.000 0.370 66 F C 1.154 176.989 175.800 0.058 0.000 1.100 66 F CA -0.909 57.134 58.000 0.072 0.000 1.108 66 F CB 0.228 39.270 39.000 0.071 0.000 1.293 66 F HN 0.831 nan 8.300 nan 0.000 0.478 67 E N 3.578 123.598 120.200 -0.300 0.000 3.146 67 E HA -0.289 4.061 4.350 -0.000 0.000 0.277 67 E C 1.022 177.461 176.600 -0.269 0.000 1.003 67 E CA 1.321 57.485 56.400 -0.393 0.000 0.861 67 E CB -1.098 28.136 29.700 -0.776 0.000 1.436 67 E HN 1.258 nan 8.360 nan 0.000 0.455 68 G N -0.742 107.963 108.800 -0.158 0.000 3.006 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.195 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.195 68 G C -0.100 174.766 174.900 -0.056 0.000 1.034 68 G CA 0.058 45.097 45.100 -0.101 0.000 0.807 68 G HN 0.286 nan 8.290 nan 0.000 0.469 69 Q N 2.030 121.808 119.800 -0.038 0.000 2.286 69 Q HA 0.676 5.016 4.340 -0.000 0.000 0.257 69 Q C 0.697 176.758 176.000 0.102 0.000 0.941 69 Q CA -0.411 55.424 55.803 0.054 0.000 0.912 69 Q CB 0.730 29.537 28.738 0.115 0.000 1.192 69 Q HN 0.523 nan 8.270 nan 0.000 0.410 70 R N 3.119 123.661 120.500 0.070 0.000 2.801 70 R HA 0.434 4.774 4.340 -0.000 0.000 0.273 70 R C -0.634 175.647 176.300 -0.031 0.000 1.080 70 R CA -0.061 56.058 56.100 0.032 0.000 1.197 70 R CB 0.468 30.770 30.300 0.002 0.000 1.109 70 R HN 0.787 nan 8.270 nan 0.000 0.535 71 I N 1.167 121.618 120.570 -0.199 0.000 2.607 71 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 71 I C -0.746 174.965 176.117 -0.676 0.000 1.129 71 I CA -0.850 60.068 61.300 -0.637 0.000 1.042 71 I CB 2.220 40.100 38.000 -0.200 0.000 1.242 71 I HN 0.719 nan 8.210 nan 0.000 0.421 72 A N 3.336 125.449 122.820 -1.179 0.000 2.330 72 A HA 0.514 4.834 4.320 -0.000 0.000 0.329 72 A C 0.160 177.686 177.584 -0.096 0.000 1.135 72 A CA -0.483 51.367 52.037 -0.313 0.000 0.817 72 A CB 0.764 19.767 19.000 0.005 0.000 1.269 72 A HN 0.805 nan 8.150 nan 0.000 0.469 73 D N 0.478 120.865 120.400 -0.022 0.000 2.158 73 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 73 D C 1.074 177.443 176.300 0.115 0.000 0.995 73 D CA 1.828 55.839 54.000 0.018 0.000 0.846 73 D CB 0.055 40.875 40.800 0.035 0.000 0.941 73 D HN 0.545 nan 8.370 nan 0.000 0.456 74 N N -0.066 118.707 118.700 0.121 0.000 2.494 74 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 74 N C 0.068 175.388 175.510 -0.315 0.000 1.076 74 N CA 0.358 53.414 53.050 0.010 0.000 0.908 74 N CB -0.058 38.474 38.487 0.074 0.000 0.967 74 N HN 0.343 nan 8.380 nan 0.000 0.449 75 H N 0.550 119.463 119.070 -0.262 0.000 2.836 75 H HA 0.120 4.676 4.556 -0.000 0.000 0.368 75 H C 0.435 175.562 175.328 -0.335 0.000 1.164 75 H CA 0.383 56.287 56.048 -0.240 0.000 1.425 75 H CB 0.541 30.229 29.762 -0.123 0.000 1.414 75 H HN -0.011 nan 8.280 nan 0.000 0.614 76 T N 0.898 115.346 114.554 -0.176 0.000 2.952 76 T HA 0.207 4.557 4.350 -0.000 0.000 0.305 76 T C -2.198 172.449 174.700 -0.089 0.000 1.064 76 T CA -1.776 60.235 62.100 -0.149 0.000 1.008 76 T CB 2.062 70.830 68.868 -0.167 0.000 1.078 76 T HN 0.233 nan 8.240 nan 0.000 0.459 77 P HA -0.125 nan 4.420 nan 0.000 0.216 77 P C 1.419 178.678 177.300 -0.069 0.000 1.153 77 P CA 1.096 64.140 63.100 -0.092 0.000 0.858 77 P CB 0.297 31.958 31.700 -0.066 0.000 0.789 78 K N -0.381 119.997 120.400 -0.038 0.000 2.076 78 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 78 K C 1.424 178.007 176.600 -0.028 0.000 1.051 78 K CA 0.899 57.175 56.287 -0.019 0.000 0.949 78 K CB -0.055 32.447 32.500 0.003 0.000 0.726 78 K HN -0.071 nan 8.250 nan 0.000 0.443 79 E N 0.555 120.724 120.200 -0.052 0.000 2.438 79 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 79 E C 0.564 177.118 176.600 -0.076 0.000 1.110 79 E CA 0.469 56.827 56.400 -0.070 0.000 0.893 79 E CB 0.330 29.966 29.700 -0.107 0.000 0.990 79 E HN 0.363 nan 8.360 nan 0.000 0.490 80 L N -1.161 120.036 121.223 -0.043 0.000 3.386 80 L HA 0.230 4.570 4.340 -0.000 0.000 0.307 80 L C 0.834 177.742 176.870 0.064 0.000 1.235 80 L CA -0.068 54.776 54.840 0.006 0.000 1.056 80 L CB 0.792 42.862 42.059 0.018 0.000 1.453 80 L HN 0.098 nan 8.230 nan 0.000 0.615 81 G N 1.732 110.551 108.800 0.033 0.000 2.366 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.299 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.299 81 G C 0.070 175.024 174.900 0.090 0.000 1.020 81 G CA 0.258 45.397 45.100 0.065 0.000 1.026 81 G HN 0.268 nan 8.290 nan 0.000 0.512 82 M N 0.011 119.585 119.600 -0.044 0.000 2.144 82 M HA 0.380 4.860 4.480 -0.000 0.000 0.356 82 M C 0.957 177.218 176.300 -0.064 0.000 1.217 82 M CA -0.518 54.659 55.300 -0.205 0.000 1.087 82 M CB 0.979 33.312 32.600 -0.445 0.000 1.609 82 M HN 0.306 nan 8.290 nan 0.000 0.467 83 E N 1.755 121.971 120.200 0.026 0.000 3.798 83 E HA 0.179 4.529 4.350 -0.000 0.000 0.565 83 E C -0.478 176.135 176.600 0.021 0.000 0.242 83 E CA 0.196 56.626 56.400 0.049 0.000 3.433 83 E CB 0.299 30.059 29.700 0.101 0.000 2.362 83 E HN 0.540 nan 8.360 nan 0.000 0.333 84 E N -0.355 119.873 120.200 0.047 0.000 2.340 84 E HA 0.233 4.583 4.350 -0.000 0.000 0.273 84 E C -1.149 175.492 176.600 0.068 0.000 0.891 84 E CA -0.309 56.117 56.400 0.043 0.000 0.757 84 E CB 0.965 30.685 29.700 0.033 0.000 1.231 84 E HN 0.368 nan 8.360 nan 0.000 0.439 85 E N 0.474 120.719 120.200 0.075 0.000 3.370 85 E HA -0.218 4.132 4.350 -0.000 0.000 0.291 85 E C -0.902 175.763 176.600 0.107 0.000 0.916 85 E CA 1.365 57.823 56.400 0.096 0.000 0.981 85 E CB -1.513 28.238 29.700 0.086 0.000 1.498 85 E HN 0.607 nan 8.360 nan 0.000 0.452 86 D N -0.483 119.992 120.400 0.123 0.000 2.344 86 D HA 0.308 4.948 4.640 -0.000 0.000 0.244 86 D C 0.193 176.597 176.300 0.174 0.000 1.134 86 D CA -0.241 53.873 54.000 0.190 0.000 0.930 86 D CB 1.008 42.017 40.800 0.348 0.000 1.175 86 D HN -0.181 nan 8.370 nan 0.000 0.437 87 V N 2.119 122.145 119.914 0.187 0.000 2.481 87 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 87 V C 0.226 176.450 176.094 0.217 0.000 1.042 87 V CA -0.622 61.762 62.300 0.140 0.000 0.928 87 V CB 1.239 33.108 31.823 0.077 0.000 0.986 87 V HN 0.382 nan 8.190 nan 0.000 0.462 88 I N 3.822 124.497 120.570 0.174 0.000 2.388 88 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 88 I C 0.300 176.481 176.117 0.106 0.000 1.046 88 I CA -0.370 61.057 61.300 0.212 0.000 1.187 88 I CB 0.881 39.009 38.000 0.213 0.000 1.351 88 I HN 0.658 nan 8.210 nan 0.000 0.472 89 E N 4.721 124.979 120.200 0.096 0.000 2.415 89 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 89 E C -0.728 175.783 176.600 -0.148 0.000 0.995 89 E CA -0.086 56.299 56.400 -0.026 0.000 0.915 89 E CB 1.363 31.145 29.700 0.138 0.000 0.951 89 E HN 0.281 nan 8.360 nan 0.000 0.449 90 V N 4.270 123.896 119.914 -0.480 0.000 2.459 90 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 90 V C -1.020 174.623 176.094 -0.752 0.000 1.029 90 V CA -0.753 61.163 62.300 -0.641 0.000 0.874 90 V CB 0.602 31.901 31.823 -0.875 0.000 0.985 90 V HN 0.530 nan 8.190 nan 0.000 0.438 91 Y N 2.421 122.537 120.300 -0.308 0.000 2.391 91 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 91 Y C 0.095 175.896 175.900 -0.165 0.000 0.965 91 Y CA -0.564 57.429 58.100 -0.179 0.000 1.067 91 Y CB 1.826 40.213 38.460 -0.122 0.000 1.199 91 Y HN 0.578 nan 8.280 nan 0.000 0.450 92 Q N 2.631 122.429 119.800 -0.004 0.000 2.245 92 Q HA 0.278 4.618 4.340 -0.000 0.000 0.256 92 Q C -0.933 175.084 176.000 0.028 0.000 0.942 92 Q CA -0.824 54.977 55.803 -0.004 0.000 0.896 92 Q CB 1.559 30.291 28.738 -0.011 0.000 1.272 92 Q HN 0.816 nan 8.270 nan 0.000 0.442 93 E N 3.164 123.378 120.200 0.022 0.000 2.194 93 E HA 0.071 4.421 4.350 -0.000 0.000 0.284 93 E C -0.933 175.678 176.600 0.018 0.000 1.035 93 E CA -0.522 55.891 56.400 0.022 0.000 0.836 93 E CB 0.746 30.457 29.700 0.018 0.000 1.070 93 E HN 0.433 nan 8.360 nan 0.000 0.401 94 Q N 2.842 122.652 119.800 0.018 0.000 2.256 94 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 94 Q C 0.444 176.451 176.000 0.012 0.000 0.916 94 Q CA -0.104 55.707 55.803 0.014 0.000 0.932 94 Q CB 1.598 30.345 28.738 0.014 0.000 1.207 94 Q HN 0.704 nan 8.270 nan 0.000 0.426 95 T N -2.319 112.242 114.554 0.011 0.000 3.134 95 T HA 0.275 4.625 4.350 -0.000 0.000 0.260 95 T C 0.824 175.528 174.700 0.008 0.000 1.027 95 T CA -0.105 62.001 62.100 0.009 0.000 0.913 95 T CB 0.214 69.088 68.868 0.010 0.000 1.046 95 T HN 0.520 nan 8.240 nan 0.000 0.553 96 G N 0.498 109.303 108.800 0.008 0.000 2.636 96 G HA2 0.491 4.451 3.960 -0.000 0.000 0.246 96 G HA3 0.491 4.451 3.960 -0.000 0.000 0.246 96 G C 0.548 175.451 174.900 0.006 0.000 1.216 96 G CA -0.301 44.803 45.100 0.007 0.000 0.854 96 G HN 0.507 nan 8.290 nan 0.000 0.572 97 G N 0.000 108.803 108.800 0.005 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.102 45.100 0.004 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925