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 3lcp_1_D DATA FIRST_RESID 66 DATA SEQUENCE EMSPQELQLH YFKMHDYDGN NLLDGLELST AITHXXXXXX XXXAPLMSED DATA SEQUENCE ELINIIDGVL RDDDKNNDGY IDYAEFAK 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 66 E HA 0.000 nan 4.350 nan 0.000 0.000 66 E C 0.000 176.595 176.600 -0.008 0.000 0.000 66 E CA 0.000 56.393 56.400 -0.011 0.000 0.000 66 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 67 M N 1.169 120.763 119.600 -0.010 0.000 2.288 67 M HA 0.248 4.727 4.480 -0.002 0.000 0.334 67 M C 0.533 176.848 176.300 0.024 0.000 1.150 67 M CA -0.188 55.113 55.300 0.002 0.000 1.118 67 M CB 1.211 33.807 32.600 -0.007 0.000 1.501 67 M HN 0.518 nan 8.290 nan 0.000 0.462 68 S N 1.310 117.029 115.700 0.032 0.000 2.624 68 S HA 0.303 4.772 4.470 -0.002 0.000 0.263 68 S C -2.137 172.499 174.600 0.060 0.000 1.287 68 S CA -1.107 57.117 58.200 0.039 0.000 0.990 68 S CB 0.220 63.442 63.200 0.036 0.000 0.950 68 S HN 0.452 nan 8.310 nan 0.000 0.561 69 P HA -0.100 nan 4.420 nan 0.000 0.215 69 P C 1.537 178.899 177.300 0.103 0.000 1.153 69 P CA 1.341 64.481 63.100 0.067 0.000 0.853 69 P CB -0.017 31.709 31.700 0.043 0.000 0.788 70 Q N -0.266 119.594 119.800 0.101 0.000 2.020 70 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 70 Q C 2.173 178.274 176.000 0.168 0.000 0.982 70 Q CA 1.436 57.324 55.803 0.141 0.000 0.838 70 Q CB -0.491 28.314 28.738 0.111 0.000 0.899 70 Q HN 0.401 nan 8.270 nan 0.000 0.423 71 E N 0.451 120.722 120.200 0.118 0.000 2.160 71 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 71 E C 1.977 178.683 176.600 0.176 0.000 0.991 71 E CA 0.791 57.258 56.400 0.112 0.000 0.810 71 E CB -0.065 29.672 29.700 0.061 0.000 0.742 71 E HN 0.309 nan 8.360 nan 0.000 0.466 72 L N 0.734 122.076 121.223 0.197 0.000 2.072 72 L HA -0.192 4.147 4.340 -0.002 0.000 0.205 72 L C 2.605 179.752 176.870 0.461 0.000 1.079 72 L CA 1.023 56.043 54.840 0.301 0.000 0.752 72 L CB -0.226 41.974 42.059 0.235 0.000 0.906 72 L HN 0.138 nan 8.230 nan 0.000 0.436 73 Q N -0.431 119.601 119.800 0.386 0.000 2.061 73 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 73 Q C 2.281 178.667 176.000 0.645 0.000 0.984 73 Q CA 1.651 57.762 55.803 0.514 0.000 0.846 73 Q CB -0.275 28.710 28.738 0.412 0.000 0.902 73 Q HN 0.381 nan 8.270 nan 0.000 0.421 74 L N -0.187 121.313 121.223 0.461 0.000 2.109 74 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 74 L C 2.341 179.358 176.870 0.245 0.000 1.086 74 L CA 1.832 56.830 54.840 0.263 0.000 0.760 74 L CB -0.437 41.584 42.059 -0.064 0.000 0.910 74 L HN 0.216 nan 8.230 nan 0.000 0.437 75 H N -1.591 117.571 119.070 0.154 0.000 2.319 75 H HA -0.246 4.309 4.556 -0.002 0.000 0.299 75 H C 1.774 177.086 175.328 -0.027 0.000 1.092 75 H CA 2.570 58.632 56.048 0.023 0.000 1.302 75 H CB -0.329 29.427 29.762 -0.011 0.000 1.373 75 H HN 0.470 nan 8.280 nan 0.000 0.497 76 Y N -1.371 119.011 120.300 0.137 0.000 2.395 76 Y HA -0.075 4.474 4.550 -0.001 0.000 0.293 76 Y C 2.138 178.040 175.900 0.003 0.000 1.123 76 Y CA 0.788 58.939 58.100 0.085 0.000 1.227 76 Y CB -0.274 38.361 38.460 0.293 0.000 1.012 76 Y HN 0.275 nan 8.280 nan 0.000 0.552 77 F N 1.363 121.252 119.950 -0.101 0.000 2.134 77 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 77 F C 1.843 177.420 175.800 -0.372 0.000 1.097 77 F CA 1.660 59.297 58.000 -0.604 0.000 1.264 77 F CB -0.102 38.596 39.000 -0.504 0.000 1.001 77 F HN -0.187 nan 8.300 nan 0.000 0.479 78 K N -0.109 120.075 120.400 -0.360 0.000 2.426 78 K HA -0.029 4.290 4.320 -0.002 0.000 0.193 78 K C 2.008 178.292 176.600 -0.527 0.000 1.028 78 K CA 0.540 56.549 56.287 -0.463 0.000 1.047 78 K CB -0.288 32.064 32.500 -0.247 0.000 0.821 78 K HN 0.419 nan 8.250 nan 0.000 0.513 79 M N 0.790 120.044 119.600 -0.578 0.000 2.149 79 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 79 M C 0.809 176.536 176.300 -0.954 0.000 1.064 79 M CA 1.753 56.607 55.300 -0.743 0.000 1.102 79 M CB 0.096 32.228 32.600 -0.780 0.000 1.369 79 M HN 0.172 nan 8.290 nan 0.000 0.408 80 H N -1.451 117.271 119.070 -0.580 0.000 2.486 80 H HA 0.183 4.738 4.556 -0.002 0.000 0.284 80 H C -0.584 174.154 175.328 -0.983 0.000 1.103 80 H CA -0.121 55.378 56.048 -0.915 0.000 1.089 80 H CB -0.197 29.358 29.762 -0.343 0.000 1.603 80 H HN 0.317 nan 8.280 nan 0.000 0.557 81 D N 0.576 120.544 120.400 -0.720 0.000 2.713 81 D HA -0.001 4.638 4.640 -0.002 0.000 0.229 81 D C 0.689 176.766 176.300 -0.371 0.000 1.136 81 D CA -0.314 53.392 54.000 -0.489 0.000 1.010 81 D CB -0.358 40.145 40.800 -0.496 0.000 1.084 81 D HN 0.146 nan 8.370 nan 0.000 0.495 82 Y N 0.216 120.472 120.300 -0.073 0.000 2.352 82 Y HA -0.096 4.454 4.550 -0.001 0.000 0.292 82 Y C 1.976 177.847 175.900 -0.049 0.000 1.136 82 Y CA 1.049 59.117 58.100 -0.054 0.000 1.227 82 Y CB -0.185 38.260 38.460 -0.025 0.000 0.991 82 Y HN 0.328 nan 8.280 nan 0.000 0.545 83 D N -1.518 118.934 120.400 0.087 0.000 2.339 83 D HA 0.117 4.756 4.640 -0.002 0.000 0.217 83 D C 1.782 178.074 176.300 -0.013 0.000 1.050 83 D CA 0.616 54.641 54.000 0.041 0.000 0.856 83 D CB -0.357 40.473 40.800 0.051 0.000 0.922 83 D HN 0.276 nan 8.370 nan 0.000 0.518 84 G N 1.953 110.719 108.800 -0.055 0.000 2.168 84 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.257 84 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.257 84 G C 0.666 175.525 174.900 -0.068 0.000 0.997 84 G CA 0.559 45.614 45.100 -0.074 0.000 0.708 84 G HN 0.602 nan 8.290 nan 0.000 0.520 85 N N 0.532 119.188 118.700 -0.073 0.000 2.313 85 N HA 0.051 4.790 4.740 -0.002 0.000 0.207 85 N C 0.794 176.266 175.510 -0.064 0.000 1.141 85 N CA 0.098 53.104 53.050 -0.073 0.000 0.830 85 N CB -0.467 37.962 38.487 -0.096 0.000 1.008 85 N HN 0.349 nan 8.380 nan 0.000 0.481 86 N N -0.144 118.526 118.700 -0.050 0.000 2.708 86 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 86 N C -1.204 174.413 175.510 0.178 0.000 1.097 86 N CA 0.758 53.859 53.050 0.086 0.000 0.710 86 N CB -1.263 37.296 38.487 0.119 0.000 1.032 86 N HN 0.513 nan 8.380 nan 0.000 0.551 87 L N -0.067 121.162 121.223 0.009 0.000 2.445 87 L HA 0.510 4.849 4.340 -0.002 0.000 0.262 87 L C -0.202 176.688 176.870 0.033 0.000 0.974 87 L CA -0.606 54.280 54.840 0.078 0.000 0.822 87 L CB 2.134 44.106 42.059 -0.146 0.000 1.339 87 L HN -0.111 nan 8.230 nan 0.000 0.409 88 L N 2.419 123.725 121.223 0.138 0.000 2.276 88 L HA 0.343 4.682 4.340 -0.002 0.000 0.286 88 L C -0.523 176.475 176.870 0.213 0.000 1.024 88 L CA -0.667 54.220 54.840 0.079 0.000 0.826 88 L CB 1.274 43.337 42.059 0.008 0.000 1.211 88 L HN 0.619 nan 8.230 nan 0.000 0.422 89 D N 1.589 122.110 120.400 0.202 0.000 2.423 89 D HA 0.226 4.865 4.640 -0.002 0.000 0.255 89 D C 1.352 177.674 176.300 0.038 0.000 1.174 89 D CA -0.430 53.621 54.000 0.085 0.000 1.008 89 D CB 1.079 41.910 40.800 0.052 0.000 1.101 89 D HN 0.406 nan 8.370 nan 0.000 0.516 90 G N -0.626 108.165 108.800 -0.016 0.000 2.462 90 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.220 90 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.220 90 G C 1.308 176.215 174.900 0.013 0.000 1.121 90 G CA 0.546 45.644 45.100 -0.003 0.000 0.758 90 G HN 0.460 nan 8.290 nan 0.000 0.559 91 L N -0.448 120.788 121.223 0.022 0.000 2.162 91 L HA 0.089 4.428 4.340 -0.002 0.000 0.205 91 L C 2.746 179.656 176.870 0.067 0.000 1.086 91 L CA 0.705 55.564 54.840 0.032 0.000 0.778 91 L CB -0.317 41.759 42.059 0.029 0.000 0.928 91 L HN 0.232 nan 8.230 nan 0.000 0.446 92 E N 0.448 120.712 120.200 0.107 0.000 2.106 92 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 92 E C 2.326 178.988 176.600 0.103 0.000 0.984 92 E CA 0.947 57.458 56.400 0.186 0.000 0.806 92 E CB -0.053 29.738 29.700 0.152 0.000 0.750 92 E HN 0.431 nan 8.360 nan 0.000 0.458 93 L N 0.670 121.922 121.223 0.048 0.000 2.017 93 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 93 L C 2.526 179.389 176.870 -0.012 0.000 1.073 93 L CA 0.922 55.767 54.840 0.008 0.000 0.745 93 L CB -0.443 41.635 42.059 0.032 0.000 0.894 93 L HN 0.048 nan 8.230 nan 0.000 0.432 94 S N -0.454 115.251 115.700 0.009 0.000 2.381 94 S HA -0.258 4.211 4.470 -0.002 0.000 0.230 94 S C 1.977 176.576 174.600 -0.002 0.000 1.052 94 S CA 2.178 60.380 58.200 0.003 0.000 1.068 94 S CB -0.636 62.567 63.200 0.005 0.000 0.918 94 S HN 0.494 nan 8.310 nan 0.000 0.448 95 T N 2.102 116.664 114.554 0.013 0.000 2.821 95 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 95 T C 2.140 176.831 174.700 -0.015 0.000 1.046 95 T CA 1.130 63.247 62.100 0.028 0.000 1.139 95 T CB -0.494 68.436 68.868 0.102 0.000 0.871 95 T HN 0.496 nan 8.240 nan 0.000 0.454 96 A N 1.429 124.119 122.820 -0.217 0.000 1.898 96 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 96 A C 2.212 179.736 177.584 -0.100 0.000 1.181 96 A CA 1.094 52.874 52.037 -0.429 0.000 0.620 96 A CB -0.731 17.927 19.000 -0.570 0.000 0.819 96 A HN 0.547 nan 8.150 nan 0.000 0.442 97 I N 0.177 120.719 120.570 -0.047 0.000 2.830 97 I HA -0.137 4.032 4.170 -0.002 0.000 0.263 97 I C 1.960 178.094 176.117 0.027 0.000 1.230 97 I CA 1.611 62.910 61.300 -0.002 0.000 1.480 97 I CB -0.180 37.820 38.000 0.000 0.000 1.095 97 I HN 0.548 nan 8.210 nan 0.000 0.455 98 T N -4.699 109.882 114.554 0.046 0.000 2.969 98 T HA 0.182 4.531 4.350 -0.002 0.000 0.258 98 T C 0.372 175.156 174.700 0.140 0.000 0.962 98 T CA -0.213 61.928 62.100 0.068 0.000 0.903 98 T CB 0.188 69.075 68.868 0.033 0.000 1.177 98 T HN 0.312 nan 8.240 nan 0.000 0.511 110 P HA 0.585 nan 4.420 nan 0.000 0.290 110 P C -0.349 176.959 177.300 0.013 0.000 1.352 110 P CA -0.190 62.918 63.100 0.012 0.000 0.784 110 P CB -0.030 31.675 31.700 0.009 0.000 1.871 111 L N 0.502 121.732 121.223 0.011 0.000 2.312 111 L HA 0.342 4.681 4.340 -0.002 0.000 0.281 111 L C 0.292 177.167 176.870 0.008 0.000 1.070 111 L CA -0.662 54.184 54.840 0.010 0.000 0.805 111 L CB 0.512 42.575 42.059 0.007 0.000 1.174 111 L HN 0.301 nan 8.230 nan 0.000 0.434 112 M N 2.630 122.235 119.600 0.009 0.000 2.240 112 M HA 0.388 4.867 4.480 -0.002 0.000 0.333 112 M C 0.399 176.701 176.300 0.004 0.000 1.110 112 M CA -0.069 55.235 55.300 0.007 0.000 1.173 112 M CB 0.573 33.177 32.600 0.007 0.000 1.458 112 M HN 0.721 nan 8.290 nan 0.000 0.458 113 S N 0.590 116.292 115.700 0.003 0.000 2.572 113 S HA 0.069 4.538 4.470 -0.002 0.000 0.279 113 S C 0.611 175.212 174.600 0.001 0.000 1.341 113 S CA -0.218 57.983 58.200 0.002 0.000 1.043 113 S CB 0.935 64.136 63.200 0.001 0.000 0.887 113 S HN 0.937 nan 8.310 nan 0.000 0.516 114 E N 1.210 121.410 120.200 -0.000 0.000 2.204 114 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 114 E C 0.890 177.490 176.600 -0.001 0.000 0.989 114 E CA 1.439 57.839 56.400 -0.001 0.000 0.824 114 E CB -0.170 29.528 29.700 -0.002 0.000 0.756 114 E HN 0.853 nan 8.360 nan 0.000 0.477 115 D N 0.254 120.654 120.400 -0.001 0.000 2.144 115 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 115 D C 1.721 178.021 176.300 -0.000 0.000 0.978 115 D CA 0.893 54.893 54.000 -0.001 0.000 0.833 115 D CB -0.049 40.750 40.800 -0.001 0.000 0.961 115 D HN 0.174 nan 8.370 nan 0.000 0.470 116 E N -0.098 120.103 120.200 0.001 0.000 2.107 116 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 116 E C 1.889 178.490 176.600 0.002 0.000 0.982 116 E CA 0.212 56.613 56.400 0.002 0.000 0.809 116 E CB 0.038 29.740 29.700 0.002 0.000 0.756 116 E HN 0.121 nan 8.360 nan 0.000 0.459 117 L N 1.099 122.323 121.223 0.002 0.000 2.042 117 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 117 L C 2.044 178.915 176.870 0.002 0.000 1.076 117 L CA 1.590 56.431 54.840 0.002 0.000 0.749 117 L CB -0.342 41.718 42.059 0.002 0.000 0.893 117 L HN 0.210 nan 8.230 nan 0.000 0.432 118 I N -0.288 120.282 120.570 -0.000 0.000 2.202 118 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 118 I C 2.430 178.546 176.117 -0.000 0.000 1.091 118 I CA 1.507 62.806 61.300 -0.001 0.000 1.368 118 I CB -0.618 37.380 38.000 -0.003 0.000 1.058 118 I HN 0.483 nan 8.210 nan 0.000 0.410 119 N N 1.675 120.375 118.700 0.000 0.000 2.094 119 N HA -0.218 4.521 4.740 -0.002 0.000 0.191 119 N C 1.904 177.415 175.510 0.002 0.000 1.023 119 N CA 1.799 54.850 53.050 0.001 0.000 0.857 119 N CB -0.047 38.440 38.487 0.000 0.000 1.013 119 N HN 0.346 nan 8.380 nan 0.000 0.426 120 I N 0.641 121.213 120.570 0.004 0.000 2.235 120 I HA -0.183 3.986 4.170 -0.002 0.000 0.241 120 I C 2.263 178.386 176.117 0.010 0.000 1.085 120 I CA 0.633 61.937 61.300 0.006 0.000 1.378 120 I CB -0.215 37.789 38.000 0.007 0.000 1.076 120 I HN 0.032 nan 8.210 nan 0.000 0.415 121 I N 0.860 121.436 120.570 0.009 0.000 2.264 121 I HA -0.326 3.843 4.170 -0.002 0.000 0.248 121 I C 2.008 178.131 176.117 0.010 0.000 1.111 121 I CA 1.389 62.696 61.300 0.012 0.000 1.382 121 I CB -0.543 37.461 38.000 0.007 0.000 1.060 121 I HN 0.244 nan 8.210 nan 0.000 0.418 122 D N 0.997 121.399 120.400 0.004 0.000 2.097 122 D HA -0.131 4.508 4.640 -0.002 0.000 0.195 122 D C 2.283 178.587 176.300 0.006 0.000 0.989 122 D CA 1.642 55.643 54.000 0.002 0.000 0.827 122 D CB -0.691 40.108 40.800 -0.001 0.000 0.966 122 D HN 0.379 nan 8.370 nan 0.000 0.456 123 G N 0.663 109.467 108.800 0.007 0.000 2.469 123 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.219 123 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.219 123 G C 1.841 176.748 174.900 0.011 0.000 1.150 123 G CA 1.111 46.215 45.100 0.006 0.000 0.763 123 G HN 0.261 nan 8.290 nan 0.000 0.561 124 V N 0.835 120.761 119.914 0.019 0.000 2.343 124 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 124 V C 2.904 179.021 176.094 0.038 0.000 1.051 124 V CA 1.442 63.762 62.300 0.033 0.000 1.036 124 V CB -0.443 31.410 31.823 0.050 0.000 0.654 124 V HN 0.341 nan 8.190 nan 0.000 0.451 125 L N -0.608 120.634 121.223 0.031 0.000 2.056 125 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 125 L C 2.751 179.635 176.870 0.023 0.000 1.078 125 L CA 1.654 56.512 54.840 0.029 0.000 0.749 125 L CB -0.544 41.522 42.059 0.011 0.000 0.901 125 L HN 0.195 nan 8.230 nan 0.000 0.433 126 R N -0.151 120.358 120.500 0.014 0.000 2.120 126 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 126 R C 1.669 177.974 176.300 0.010 0.000 1.123 126 R CA 1.496 57.602 56.100 0.010 0.000 0.975 126 R CB 0.003 30.306 30.300 0.005 0.000 0.866 126 R HN 0.399 nan 8.270 nan 0.000 0.446 127 D N -0.451 119.955 120.400 0.011 0.000 2.197 127 D HA -0.065 4.574 4.640 -0.002 0.000 0.212 127 D C 1.056 177.361 176.300 0.009 0.000 0.963 127 D CA 0.979 54.982 54.000 0.004 0.000 0.864 127 D CB -0.065 40.733 40.800 -0.003 0.000 1.009 127 D HN 0.112 nan 8.370 nan 0.000 0.479 128 D N 0.090 120.505 120.400 0.026 0.000 2.277 128 D HA -0.042 4.597 4.640 -0.002 0.000 0.209 128 D C 0.096 176.430 176.300 0.057 0.000 0.970 128 D CA 0.451 54.476 54.000 0.042 0.000 0.874 128 D CB 0.059 40.907 40.800 0.079 0.000 0.982 128 D HN 0.062 nan 8.370 nan 0.000 0.504 129 D N 0.699 121.133 120.400 0.058 0.000 2.468 129 D HA 0.061 4.700 4.640 -0.002 0.000 0.218 129 D C 0.986 177.315 176.300 0.049 0.000 1.155 129 D CA -0.176 53.865 54.000 0.068 0.000 0.924 129 D CB 0.548 41.390 40.800 0.069 0.000 1.029 129 D HN -0.327 nan 8.370 nan 0.000 0.515 130 K N 2.351 122.780 120.400 0.047 0.000 2.116 130 K HA -0.051 4.268 4.320 -0.002 0.000 0.203 130 K C 1.222 177.843 176.600 0.035 0.000 1.052 130 K CA 0.559 56.866 56.287 0.033 0.000 0.952 130 K CB -0.110 32.405 32.500 0.025 0.000 0.729 130 K HN 0.518 nan 8.250 nan 0.000 0.446 131 N N 0.611 119.340 118.700 0.048 0.000 2.398 131 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 131 N C -0.098 175.441 175.510 0.049 0.000 1.122 131 N CA 0.179 53.258 53.050 0.048 0.000 0.866 131 N CB -0.345 38.176 38.487 0.057 0.000 0.970 131 N HN -0.016 nan 8.380 nan 0.000 0.462 132 N N 0.797 119.525 118.700 0.047 0.000 2.754 132 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 132 N C -0.712 174.820 175.510 0.037 0.000 1.093 132 N CA 1.048 54.118 53.050 0.034 0.000 0.699 132 N CB -1.314 37.187 38.487 0.023 0.000 1.016 132 N HN 0.669 nan 8.380 nan 0.000 0.552 133 D N -1.734 118.705 120.400 0.065 0.000 2.369 133 D HA 0.281 4.920 4.640 -0.002 0.000 0.211 133 D C 1.456 177.752 176.300 -0.006 0.000 1.077 133 D CA 0.741 54.792 54.000 0.086 0.000 0.842 133 D CB -0.443 40.467 40.800 0.183 0.000 0.947 133 D HN 0.478 nan 8.370 nan 0.000 0.509 134 G N -0.442 108.317 108.800 -0.068 0.000 2.159 134 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.256 134 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.256 134 G C -0.361 174.307 174.900 -0.386 0.000 0.977 134 G CA 0.364 45.327 45.100 -0.230 0.000 0.652 134 G HN 0.392 nan 8.290 nan 0.000 0.531 135 Y N -0.829 119.505 120.300 0.057 0.000 2.562 135 Y HA 0.745 5.294 4.550 -0.002 0.000 0.343 135 Y C 0.593 176.554 175.900 0.101 0.000 1.025 135 Y CA -1.346 56.799 58.100 0.074 0.000 1.082 135 Y CB 1.486 39.991 38.460 0.074 0.000 1.264 135 Y HN 0.055 nan 8.280 nan 0.000 0.478 136 I N 3.072 123.839 120.570 0.327 0.000 2.382 136 I HA 0.210 4.379 4.170 -0.002 0.000 0.285 136 I C -0.746 175.602 176.117 0.385 0.000 1.007 136 I CA -0.742 60.742 61.300 0.306 0.000 1.142 136 I CB 0.760 38.949 38.000 0.315 0.000 1.289 136 I HN 0.656 nan 8.210 nan 0.000 0.453 137 D N 4.487 125.065 120.400 0.298 0.000 2.447 137 D HA -0.048 4.591 4.640 -0.002 0.000 0.265 137 D C 0.987 177.350 176.300 0.106 0.000 1.250 137 D CA -0.170 53.994 54.000 0.274 0.000 1.046 137 D CB 0.557 41.447 40.800 0.151 0.000 1.095 137 D HN 0.444 nan 8.370 nan 0.000 0.555 138 Y N 0.001 120.071 120.300 -0.383 0.000 2.181 138 Y HA -0.092 4.458 4.550 -0.002 0.000 0.288 138 Y C 2.436 178.206 175.900 -0.217 0.000 1.146 138 Y CA 2.211 59.851 58.100 -0.767 0.000 1.164 138 Y CB -0.730 37.269 38.460 -0.767 0.000 0.982 138 Y HN 0.477 nan 8.280 nan 0.000 0.515 139 A N -0.055 122.684 122.820 -0.135 0.000 1.902 139 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 139 A C 2.118 179.635 177.584 -0.113 0.000 1.181 139 A CA 1.925 53.880 52.037 -0.136 0.000 0.623 139 A CB -0.658 18.324 19.000 -0.029 0.000 0.818 139 A HN 0.599 nan 8.150 nan 0.000 0.443 140 E N -1.651 118.536 120.200 -0.021 0.000 2.107 140 E HA -0.093 4.257 4.350 -0.002 0.000 0.191 140 E C 1.692 178.315 176.600 0.039 0.000 0.982 140 E CA 0.914 57.328 56.400 0.024 0.000 0.809 140 E CB -0.203 29.551 29.700 0.090 0.000 0.756 140 E HN 0.678 nan 8.360 nan 0.000 0.459 141 F N 1.316 121.205 119.950 -0.102 0.000 2.102 141 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 141 F C 2.095 177.786 175.800 -0.182 0.000 1.105 141 F CA 1.652 59.606 58.000 -0.075 0.000 1.239 141 F CB -0.240 38.743 39.000 -0.028 0.000 0.991 141 F HN -0.046 nan 8.300 nan 0.000 0.474 142 A N -0.625 122.004 122.820 -0.319 0.000 1.898 142 A HA 0.185 4.505 4.320 -0.002 0.000 0.214 142 A C 0.752 178.170 177.584 -0.277 0.000 1.183 142 A CA 0.913 52.702 52.037 -0.414 0.000 0.622 142 A CB -0.327 18.301 19.000 -0.619 0.000 0.824 142 A HN 0.396 nan 8.150 nan 0.000 0.444 143 K N 0.000 120.276 120.400 -0.206 0.000 2.780 143 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 143 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 143 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543