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_C DATA FIRST_RESID 66 DATA SEQUENCE EMSPQELQLH YFKMHDYDGN NLLDGLELST AITXXXXXXX XXXXPLMSED DATA SEQUENCE ELINIIDGVL RDDDKNNDGY IDYAEFAKS 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 0.291 66 E C 0.000 176.595 176.600 -0.009 0.000 1.382 66 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 66 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 67 M N 1.146 120.741 119.600 -0.009 0.000 2.342 67 M HA 0.268 4.749 4.480 0.002 0.000 0.332 67 M C 0.471 176.785 176.300 0.023 0.000 1.166 67 M CA -0.264 55.037 55.300 0.002 0.000 1.086 67 M CB 1.341 33.937 32.600 -0.006 0.000 1.541 67 M HN 0.519 nan 8.290 nan 0.000 0.462 68 S N 1.289 117.007 115.700 0.030 0.000 2.624 68 S HA 0.322 4.793 4.470 0.002 0.000 0.263 68 S C -2.158 172.476 174.600 0.057 0.000 1.287 68 S CA -1.107 57.115 58.200 0.037 0.000 0.990 68 S CB 0.268 63.489 63.200 0.035 0.000 0.950 68 S HN 0.446 nan 8.310 nan 0.000 0.561 69 P HA -0.082 nan 4.420 nan 0.000 0.216 69 P C 1.512 178.872 177.300 0.099 0.000 1.150 69 P CA 1.292 64.431 63.100 0.063 0.000 0.837 69 P CB -0.010 31.713 31.700 0.040 0.000 0.786 70 Q N -0.308 119.551 119.800 0.098 0.000 2.050 70 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 70 Q C 2.110 178.209 176.000 0.165 0.000 0.980 70 Q CA 1.354 57.240 55.803 0.139 0.000 0.840 70 Q CB -0.434 28.369 28.738 0.110 0.000 0.898 70 Q HN 0.405 nan 8.270 nan 0.000 0.424 71 E N 0.324 120.594 120.200 0.117 0.000 2.204 71 E HA -0.159 4.192 4.350 0.002 0.000 0.195 71 E C 1.873 178.576 176.600 0.172 0.000 0.990 71 E CA 0.632 57.098 56.400 0.110 0.000 0.821 71 E CB 0.036 29.772 29.700 0.060 0.000 0.750 71 E HN 0.308 nan 8.360 nan 0.000 0.477 72 L N 0.629 121.969 121.223 0.194 0.000 2.131 72 L HA -0.154 4.187 4.340 0.002 0.000 0.206 72 L C 2.528 179.664 176.870 0.444 0.000 1.087 72 L CA 0.850 55.869 54.840 0.297 0.000 0.767 72 L CB -0.146 42.044 42.059 0.218 0.000 0.917 72 L HN 0.119 nan 8.230 nan 0.000 0.441 73 Q N -0.383 119.639 119.800 0.369 0.000 2.020 73 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 73 Q C 2.285 178.665 176.000 0.634 0.000 0.982 73 Q CA 1.569 57.670 55.803 0.496 0.000 0.838 73 Q CB -0.337 28.640 28.738 0.398 0.000 0.899 73 Q HN 0.340 nan 8.270 nan 0.000 0.423 74 L N 0.183 121.676 121.223 0.450 0.000 2.083 74 L HA -0.219 4.122 4.340 0.002 0.000 0.209 74 L C 2.367 179.381 176.870 0.241 0.000 1.083 74 L CA 2.056 57.028 54.840 0.219 0.000 0.752 74 L CB -0.548 41.474 42.059 -0.062 0.000 0.899 74 L HN 0.260 nan 8.230 nan 0.000 0.433 75 H N -1.848 117.319 119.070 0.162 0.000 2.319 75 H HA -0.236 4.322 4.556 0.002 0.000 0.299 75 H C 1.835 177.158 175.328 -0.008 0.000 1.092 75 H CA 2.465 58.536 56.048 0.039 0.000 1.302 75 H CB -0.340 29.436 29.762 0.023 0.000 1.373 75 H HN 0.473 nan 8.280 nan 0.000 0.497 76 Y N -1.401 118.986 120.300 0.145 0.000 2.457 76 Y HA -0.076 4.475 4.550 0.002 0.000 0.292 76 Y C 2.071 177.988 175.900 0.029 0.000 1.125 76 Y CA 0.692 58.849 58.100 0.095 0.000 1.254 76 Y CB -0.196 38.440 38.460 0.293 0.000 1.012 76 Y HN 0.277 nan 8.280 nan 0.000 0.555 77 F N 1.177 121.088 119.950 -0.066 0.000 2.146 77 F HA -0.138 4.390 4.527 0.002 0.000 0.298 77 F C 1.795 177.369 175.800 -0.376 0.000 1.096 77 F CA 1.660 59.321 58.000 -0.565 0.000 1.275 77 F CB -0.175 38.553 39.000 -0.452 0.000 1.008 77 F HN -0.204 nan 8.300 nan 0.000 0.480 78 K N -0.227 119.948 120.400 -0.374 0.000 2.459 78 K HA -0.034 4.287 4.320 0.002 0.000 0.193 78 K C 1.993 178.263 176.600 -0.549 0.000 1.030 78 K CA 0.448 56.449 56.287 -0.478 0.000 1.026 78 K CB -0.084 32.262 32.500 -0.255 0.000 0.809 78 K HN 0.377 nan 8.250 nan 0.000 0.504 79 M N 0.474 119.712 119.600 -0.602 0.000 2.159 79 M HA -0.158 4.323 4.480 0.002 0.000 0.263 79 M C 0.685 176.383 176.300 -1.003 0.000 1.063 79 M CA 1.693 56.524 55.300 -0.782 0.000 1.110 79 M CB 0.236 32.335 32.600 -0.835 0.000 1.374 79 M HN 0.190 nan 8.290 nan 0.000 0.411 80 H N -1.208 117.493 119.070 -0.614 0.000 2.469 80 H HA 0.184 4.740 4.556 0.001 0.000 0.286 80 H C -0.643 174.100 175.328 -0.975 0.000 1.106 80 H CA -0.097 55.397 56.048 -0.925 0.000 1.055 80 H CB -0.208 29.349 29.762 -0.341 0.000 1.618 80 H HN 0.318 nan 8.280 nan 0.000 0.559 81 D N 0.407 120.358 120.400 -0.749 0.000 2.767 81 D HA -0.005 4.637 4.640 0.002 0.000 0.241 81 D C 0.704 176.773 176.300 -0.384 0.000 1.187 81 D CA -0.475 53.224 54.000 -0.503 0.000 0.999 81 D CB -0.373 40.111 40.800 -0.527 0.000 1.042 81 D HN 0.105 nan 8.370 nan 0.000 0.510 82 Y N 0.266 120.515 120.300 -0.084 0.000 2.274 82 Y HA -0.128 4.423 4.550 0.001 0.000 0.290 82 Y C 1.979 177.848 175.900 -0.051 0.000 1.145 82 Y CA 1.295 59.359 58.100 -0.060 0.000 1.203 82 Y CB -0.281 38.162 38.460 -0.028 0.000 0.984 82 Y HN 0.331 nan 8.280 nan 0.000 0.533 83 D N -1.572 118.879 120.400 0.084 0.000 2.340 83 D HA 0.100 4.741 4.640 0.002 0.000 0.220 83 D C 1.787 178.078 176.300 -0.015 0.000 1.039 83 D CA 0.684 54.707 54.000 0.038 0.000 0.866 83 D CB -0.444 40.385 40.800 0.048 0.000 0.913 83 D HN 0.272 nan 8.370 nan 0.000 0.523 84 G N 1.838 110.602 108.800 -0.060 0.000 2.179 84 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 84 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 84 G C 0.605 175.463 174.900 -0.070 0.000 1.010 84 G CA 0.510 45.562 45.100 -0.080 0.000 0.736 84 G HN 0.608 nan 8.290 nan 0.000 0.513 85 N N 0.472 119.129 118.700 -0.073 0.000 2.313 85 N HA 0.047 4.788 4.740 0.002 0.000 0.207 85 N C 0.834 176.306 175.510 -0.063 0.000 1.141 85 N CA 0.086 53.093 53.050 -0.072 0.000 0.830 85 N CB -0.462 37.972 38.487 -0.088 0.000 1.008 85 N HN 0.329 nan 8.380 nan 0.000 0.481 86 N N -0.168 118.502 118.700 -0.050 0.000 2.678 86 N HA -0.191 4.550 4.740 0.002 0.000 0.249 86 N C -1.177 174.442 175.510 0.182 0.000 1.119 86 N CA 0.800 53.898 53.050 0.081 0.000 0.718 86 N CB -1.300 37.260 38.487 0.123 0.000 1.060 86 N HN 0.522 nan 8.380 nan 0.000 0.552 87 L N 0.008 121.233 121.223 0.004 0.000 2.431 87 L HA 0.513 4.854 4.340 0.002 0.000 0.266 87 L C -0.003 176.889 176.870 0.036 0.000 0.978 87 L CA -0.592 54.290 54.840 0.071 0.000 0.822 87 L CB 2.033 44.010 42.059 -0.135 0.000 1.310 87 L HN -0.119 nan 8.230 nan 0.000 0.409 88 L N 2.677 123.969 121.223 0.114 0.000 2.257 88 L HA 0.362 4.703 4.340 0.002 0.000 0.290 88 L C -0.421 176.568 176.870 0.199 0.000 1.044 88 L CA -0.600 54.279 54.840 0.066 0.000 0.810 88 L CB 1.119 43.174 42.059 -0.006 0.000 1.193 88 L HN 0.629 nan 8.230 nan 0.000 0.425 89 D N 1.616 122.118 120.400 0.170 0.000 2.437 89 D HA 0.268 4.909 4.640 0.002 0.000 0.259 89 D C 1.277 177.593 176.300 0.026 0.000 1.118 89 D CA -0.477 53.564 54.000 0.068 0.000 1.017 89 D CB 1.199 42.023 40.800 0.039 0.000 1.120 89 D HN 0.399 nan 8.370 nan 0.000 0.541 90 G N -0.572 108.214 108.800 -0.024 0.000 2.462 90 G HA2 -0.201 3.761 3.960 0.002 0.000 0.220 90 G HA3 -0.201 3.761 3.960 0.002 0.000 0.220 90 G C 1.351 176.253 174.900 0.004 0.000 1.121 90 G CA 0.563 45.657 45.100 -0.010 0.000 0.758 90 G HN 0.453 nan 8.290 nan 0.000 0.559 91 L N -0.308 120.921 121.223 0.011 0.000 2.072 91 L HA 0.024 4.366 4.340 0.002 0.000 0.205 91 L C 2.848 179.747 176.870 0.048 0.000 1.079 91 L CA 0.984 55.836 54.840 0.019 0.000 0.752 91 L CB -0.387 41.684 42.059 0.019 0.000 0.906 91 L HN 0.262 nan 8.230 nan 0.000 0.436 92 E N 0.351 120.608 120.200 0.094 0.000 2.077 92 E HA -0.209 4.142 4.350 0.002 0.000 0.193 92 E C 2.342 178.989 176.600 0.078 0.000 0.989 92 E CA 1.028 57.532 56.400 0.173 0.000 0.800 92 E CB -0.126 29.666 29.700 0.153 0.000 0.746 92 E HN 0.422 nan 8.360 nan 0.000 0.452 93 L N 0.852 122.093 121.223 0.030 0.000 2.042 93 L HA -0.223 4.118 4.340 0.002 0.000 0.210 93 L C 2.527 179.375 176.870 -0.036 0.000 1.076 93 L CA 0.959 55.792 54.840 -0.011 0.000 0.749 93 L CB -0.449 41.622 42.059 0.020 0.000 0.893 93 L HN 0.071 nan 8.230 nan 0.000 0.432 94 S N -0.704 114.988 115.700 -0.013 0.000 2.374 94 S HA -0.211 4.260 4.470 0.002 0.000 0.227 94 S C 1.974 176.553 174.600 -0.035 0.000 1.037 94 S CA 2.024 60.212 58.200 -0.020 0.000 1.024 94 S CB -0.462 62.730 63.200 -0.013 0.000 0.861 94 S HN 0.487 nan 8.310 nan 0.000 0.456 95 T N 1.990 116.527 114.554 -0.029 0.000 2.904 95 T HA 0.101 4.452 4.350 0.002 0.000 0.267 95 T C 2.142 176.786 174.700 -0.095 0.000 1.059 95 T CA 1.002 63.088 62.100 -0.024 0.000 1.137 95 T CB -0.386 68.507 68.868 0.042 0.000 0.879 95 T HN 0.467 nan 8.240 nan 0.000 0.467 96 A N 1.656 124.307 122.820 -0.282 0.000 1.873 96 A HA 0.047 4.368 4.320 0.002 0.000 0.215 96 A C 2.196 179.685 177.584 -0.158 0.000 1.186 96 A CA 1.018 52.749 52.037 -0.511 0.000 0.616 96 A CB -0.740 17.869 19.000 -0.651 0.000 0.823 96 A HN 0.527 nan 8.150 nan 0.000 0.442 97 I N 0.398 120.914 120.570 -0.090 0.000 2.700 97 I HA -0.103 4.068 4.170 0.002 0.000 0.261 97 I C 1.199 177.308 176.117 -0.015 0.000 1.219 97 I CA 1.086 62.368 61.300 -0.031 0.000 1.463 97 I CB -0.784 37.204 38.000 -0.020 0.000 1.092 97 I HN 0.505 nan 8.210 nan 0.000 0.452 111 L N 2.152 123.376 121.223 0.002 0.000 2.334 111 L HA 0.624 4.965 4.340 0.002 0.000 0.277 111 L C 0.399 177.270 176.870 0.000 0.000 1.075 111 L CA -0.631 54.209 54.840 0.001 0.000 0.804 111 L CB 0.829 42.887 42.059 -0.001 0.000 1.174 111 L HN 0.440 nan 8.230 nan 0.000 0.438 112 M N 2.381 121.981 119.600 0.000 0.000 2.241 112 M HA 0.445 4.926 4.480 0.002 0.000 0.335 112 M C 0.365 176.664 176.300 -0.001 0.000 1.122 112 M CA -0.210 55.090 55.300 0.000 0.000 1.164 112 M CB 0.735 33.335 32.600 0.001 0.000 1.459 112 M HN 0.710 nan 8.290 nan 0.000 0.461 113 S N 0.434 116.133 115.700 -0.001 0.000 2.568 113 S HA 0.055 4.526 4.470 0.002 0.000 0.282 113 S C 0.609 175.207 174.600 -0.003 0.000 1.338 113 S CA -0.233 57.966 58.200 -0.002 0.000 1.045 113 S CB 0.835 64.034 63.200 -0.002 0.000 0.873 113 S HN 0.930 nan 8.310 nan 0.000 0.516 114 E N 1.324 121.522 120.200 -0.004 0.000 2.204 114 E HA -0.163 4.188 4.350 0.002 0.000 0.194 114 E C 0.955 177.552 176.600 -0.005 0.000 0.989 114 E CA 1.455 57.852 56.400 -0.005 0.000 0.824 114 E CB -0.183 29.514 29.700 -0.006 0.000 0.756 114 E HN 0.852 nan 8.360 nan 0.000 0.477 115 D N 0.323 120.721 120.400 -0.004 0.000 2.117 115 D HA -0.183 4.458 4.640 0.002 0.000 0.197 115 D C 1.771 178.069 176.300 -0.003 0.000 0.987 115 D CA 0.966 54.964 54.000 -0.003 0.000 0.829 115 D CB -0.051 40.748 40.800 -0.003 0.000 0.961 115 D HN 0.152 nan 8.370 nan 0.000 0.460 116 E N -0.043 120.156 120.200 -0.002 0.000 2.152 116 E HA -0.133 4.218 4.350 0.002 0.000 0.192 116 E C 1.902 178.501 176.600 -0.001 0.000 0.983 116 E CA 0.211 56.610 56.400 -0.001 0.000 0.818 116 E CB 0.059 29.759 29.700 -0.001 0.000 0.758 116 E HN 0.133 nan 8.360 nan 0.000 0.467 117 L N 1.053 122.274 121.223 -0.003 0.000 2.017 117 L HA -0.164 4.178 4.340 0.002 0.000 0.208 117 L C 2.046 178.914 176.870 -0.004 0.000 1.073 117 L CA 1.557 56.395 54.840 -0.004 0.000 0.745 117 L CB -0.339 41.717 42.059 -0.006 0.000 0.894 117 L HN 0.193 nan 8.230 nan 0.000 0.432 118 I N -0.168 120.399 120.570 -0.004 0.000 2.179 118 I HA -0.322 3.849 4.170 0.002 0.000 0.242 118 I C 2.426 178.541 176.117 -0.003 0.000 1.088 118 I CA 1.635 62.932 61.300 -0.005 0.000 1.357 118 I CB -0.635 37.362 38.000 -0.006 0.000 1.051 118 I HN 0.484 nan 8.210 nan 0.000 0.409 119 N N 1.519 120.218 118.700 -0.002 0.000 2.205 119 N HA -0.194 4.547 4.740 0.002 0.000 0.186 119 N C 1.894 177.405 175.510 0.001 0.000 1.015 119 N CA 1.580 54.630 53.050 -0.001 0.000 0.862 119 N CB 0.023 38.510 38.487 -0.001 0.000 0.986 119 N HN 0.358 nan 8.380 nan 0.000 0.429 120 I N 0.567 121.138 120.570 0.002 0.000 2.206 120 I HA -0.169 4.002 4.170 0.002 0.000 0.239 120 I C 2.222 178.343 176.117 0.008 0.000 1.078 120 I CA 0.571 61.874 61.300 0.005 0.000 1.367 120 I CB -0.175 37.828 38.000 0.005 0.000 1.078 120 I HN 0.016 nan 8.210 nan 0.000 0.413 121 I N 0.893 121.466 120.570 0.006 0.000 2.208 121 I HA -0.331 3.840 4.170 0.002 0.000 0.245 121 I C 1.992 178.114 176.117 0.008 0.000 1.097 121 I CA 1.422 62.727 61.300 0.008 0.000 1.363 121 I CB -0.531 37.470 38.000 0.002 0.000 1.051 121 I HN 0.241 nan 8.210 nan 0.000 0.413 122 D N 0.942 121.343 120.400 0.003 0.000 2.117 122 D HA -0.137 4.504 4.640 0.002 0.000 0.197 122 D C 2.260 178.563 176.300 0.006 0.000 0.987 122 D CA 1.599 55.599 54.000 0.001 0.000 0.829 122 D CB -0.598 40.201 40.800 -0.002 0.000 0.961 122 D HN 0.401 nan 8.370 nan 0.000 0.460 123 G N 0.427 109.231 108.800 0.006 0.000 2.418 123 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 123 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 123 G C 1.822 176.730 174.900 0.013 0.000 1.158 123 G CA 0.819 45.923 45.100 0.007 0.000 0.771 123 G HN 0.252 nan 8.290 nan 0.000 0.545 124 V N 0.899 120.825 119.914 0.020 0.000 2.358 124 V HA -0.095 4.026 4.120 0.002 0.000 0.246 124 V C 2.879 178.998 176.094 0.041 0.000 1.047 124 V CA 1.309 63.630 62.300 0.035 0.000 1.035 124 V CB -0.419 31.435 31.823 0.051 0.000 0.658 124 V HN 0.329 nan 8.190 nan 0.000 0.452 125 L N -0.569 120.673 121.223 0.032 0.000 2.093 125 L HA -0.131 4.210 4.340 0.002 0.000 0.208 125 L C 2.716 179.601 176.870 0.025 0.000 1.085 125 L CA 1.536 56.395 54.840 0.031 0.000 0.755 125 L CB -0.533 41.533 42.059 0.012 0.000 0.904 125 L HN 0.185 nan 8.230 nan 0.000 0.435 126 R N -0.227 120.282 120.500 0.016 0.000 2.148 126 R HA -0.143 4.198 4.340 0.002 0.000 0.227 126 R C 1.497 177.804 176.300 0.011 0.000 1.103 126 R CA 1.282 57.389 56.100 0.011 0.000 0.983 126 R CB 0.062 30.366 30.300 0.006 0.000 0.874 126 R HN 0.374 nan 8.270 nan 0.000 0.451 127 D N -0.545 119.863 120.400 0.013 0.000 2.369 127 D HA -0.049 4.592 4.640 0.002 0.000 0.231 127 D C 1.073 177.379 176.300 0.011 0.000 0.967 127 D CA 0.892 54.897 54.000 0.007 0.000 0.905 127 D CB -0.042 40.758 40.800 0.000 0.000 1.044 127 D HN 0.059 nan 8.370 nan 0.000 0.487 128 D N 0.248 120.665 120.400 0.028 0.000 2.240 128 D HA -0.053 4.588 4.640 0.002 0.000 0.206 128 D C 0.133 176.470 176.300 0.060 0.000 0.963 128 D CA 0.565 54.591 54.000 0.045 0.000 0.863 128 D CB 0.000 40.851 40.800 0.084 0.000 0.973 128 D HN 0.073 nan 8.370 nan 0.000 0.501 129 D N 0.658 121.095 120.400 0.061 0.000 2.468 129 D HA 0.056 4.697 4.640 0.002 0.000 0.218 129 D C 0.942 177.273 176.300 0.051 0.000 1.155 129 D CA -0.188 53.855 54.000 0.071 0.000 0.924 129 D CB 0.520 41.363 40.800 0.071 0.000 1.029 129 D HN -0.325 nan 8.370 nan 0.000 0.515 130 K N 2.258 122.686 120.400 0.048 0.000 2.167 130 K HA -0.042 4.279 4.320 0.002 0.000 0.203 130 K C 1.205 177.826 176.600 0.035 0.000 1.052 130 K CA 0.496 56.803 56.287 0.033 0.000 0.956 130 K CB -0.115 32.400 32.500 0.025 0.000 0.735 130 K HN 0.504 nan 8.250 nan 0.000 0.451 131 N N 0.726 119.454 118.700 0.048 0.000 2.398 131 N HA -0.083 4.658 4.740 0.002 0.000 0.188 131 N C -0.135 175.405 175.510 0.050 0.000 1.122 131 N CA 0.116 53.195 53.050 0.048 0.000 0.866 131 N CB -0.409 38.112 38.487 0.057 0.000 0.970 131 N HN -0.038 nan 8.380 nan 0.000 0.462 132 N N 1.020 119.749 118.700 0.047 0.000 2.727 132 N HA -0.184 4.557 4.740 0.002 0.000 0.249 132 N C -0.710 174.824 175.510 0.040 0.000 1.048 132 N CA 1.059 54.130 53.050 0.035 0.000 0.714 132 N CB -1.210 37.292 38.487 0.024 0.000 0.959 132 N HN 0.682 nan 8.380 nan 0.000 0.544 133 D N -1.791 118.649 120.400 0.068 0.000 2.398 133 D HA 0.280 4.921 4.640 0.002 0.000 0.210 133 D C 1.401 177.705 176.300 0.006 0.000 1.094 133 D CA 0.673 54.727 54.000 0.090 0.000 0.839 133 D CB -0.402 40.508 40.800 0.183 0.000 0.963 133 D HN 0.459 nan 8.370 nan 0.000 0.506 134 G N -0.391 108.374 108.800 -0.059 0.000 2.179 134 G HA2 -0.279 3.683 3.960 0.002 0.000 0.260 134 G HA3 -0.279 3.683 3.960 0.002 0.000 0.260 134 G C -0.376 174.324 174.900 -0.333 0.000 0.977 134 G CA 0.356 45.325 45.100 -0.219 0.000 0.641 134 G HN 0.386 nan 8.290 nan 0.000 0.533 135 Y N -0.786 119.547 120.300 0.056 0.000 2.524 135 Y HA 0.739 5.288 4.550 -0.001 0.000 0.344 135 Y C 0.588 176.548 175.900 0.100 0.000 1.012 135 Y CA -1.309 56.835 58.100 0.073 0.000 1.068 135 Y CB 1.503 40.006 38.460 0.071 0.000 1.249 135 Y HN 0.059 nan 8.280 nan 0.000 0.468 136 I N 3.282 124.045 120.570 0.321 0.000 2.354 136 I HA 0.207 4.378 4.170 0.002 0.000 0.286 136 I C -0.747 175.597 176.117 0.378 0.000 1.007 136 I CA -0.733 60.749 61.300 0.303 0.000 1.167 136 I CB 0.716 38.906 38.000 0.317 0.000 1.320 136 I HN 0.650 nan 8.210 nan 0.000 0.458 137 D N 4.493 125.066 120.400 0.288 0.000 2.433 137 D HA -0.043 4.598 4.640 0.002 0.000 0.255 137 D C 0.995 177.357 176.300 0.103 0.000 1.226 137 D CA -0.228 53.928 54.000 0.259 0.000 1.015 137 D CB 0.550 41.434 40.800 0.140 0.000 1.091 137 D HN 0.435 nan 8.370 nan 0.000 0.527 138 Y N 0.069 120.141 120.300 -0.381 0.000 2.165 138 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 138 Y C 2.422 178.188 175.900 -0.223 0.000 1.155 138 Y CA 2.244 59.881 58.100 -0.773 0.000 1.164 138 Y CB -0.749 37.246 38.460 -0.776 0.000 0.978 138 Y HN 0.484 nan 8.280 nan 0.000 0.513 139 A N -0.100 122.625 122.820 -0.158 0.000 1.898 139 A HA -0.181 4.140 4.320 0.002 0.000 0.216 139 A C 2.122 179.635 177.584 -0.119 0.000 1.181 139 A CA 1.823 53.766 52.037 -0.157 0.000 0.620 139 A CB -0.663 18.309 19.000 -0.046 0.000 0.819 139 A HN 0.591 nan 8.150 nan 0.000 0.442 140 E N -1.585 118.602 120.200 -0.022 0.000 2.106 140 E HA -0.125 4.226 4.350 0.002 0.000 0.192 140 E C 1.691 178.319 176.600 0.047 0.000 0.984 140 E CA 1.063 57.480 56.400 0.029 0.000 0.806 140 E CB -0.209 29.548 29.700 0.094 0.000 0.750 140 E HN 0.689 nan 8.360 nan 0.000 0.458 141 F N 0.939 120.830 119.950 -0.097 0.000 2.146 141 F HA -0.099 4.429 4.527 0.003 0.000 0.298 141 F C 2.030 177.731 175.800 -0.165 0.000 1.096 141 F CA 1.454 59.418 58.000 -0.061 0.000 1.275 141 F CB -0.062 38.947 39.000 0.014 0.000 1.008 141 F HN -0.055 nan 8.300 nan 0.000 0.480 142 A N -0.864 121.783 122.820 -0.289 0.000 1.943 142 A HA 0.196 4.517 4.320 0.002 0.000 0.213 142 A C 1.522 178.947 177.584 -0.265 0.000 1.181 142 A CA 1.185 52.991 52.037 -0.386 0.000 0.653 142 A CB -0.140 18.509 19.000 -0.585 0.000 0.833 142 A HN 0.379 nan 8.150 nan 0.000 0.451 143 K N -2.503 117.776 120.400 -0.203 0.000 10.645 143 K HA -0.136 4.185 4.320 0.002 0.000 0.521 143 K C 0.370 176.895 176.600 -0.124 0.000 0.402 143 K CA 1.849 58.055 56.287 -0.135 0.000 1.938 143 K CB -1.650 30.775 32.500 -0.125 0.000 0.754 143 K HN 0.530 nan 8.250 nan 0.000 1.186 144 S N 0.000 115.626 115.700 -0.123 0.000 2.498 144 S HA 0.000 4.471 4.470 0.002 0.000 0.327 144 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 144 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517