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 3aih_1_B DATA FIRST_RESID 109 DATA SEQUENCE PcLLKTKDWW TYEFcYGRHI QQYHMEDSEI KGEVLYLGYY QSAFDWDDXX DATA SEQUENCE XXXXXQHRLK RYHSQTYGNG SKcDLNGRPR EAEVRFLcDX XAGISGDYID DATA SEQUENCE RVDEPLScSY VLTIRTPRLc 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.345 177.300 0.074 0.000 1.155 109 P CA 0.000 63.117 63.100 0.027 0.000 0.800 109 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 110 c N 1.323 119.968 118.600 0.074 0.000 2.498 110 c HA 0.627 5.197 4.570 -0.001 0.000 0.316 110 c C -0.001 174.153 174.090 0.107 0.000 1.209 110 c CA -0.757 55.610 56.329 0.063 0.000 1.518 110 c CB 1.510 44.049 42.510 0.049 0.000 2.147 110 c HN 0.443 nan 8.230 nan 0.000 0.483 111 L N 3.108 124.405 121.223 0.124 0.000 2.350 111 L HA 0.635 4.974 4.340 -0.001 0.000 0.275 111 L C -0.083 176.864 176.870 0.127 0.000 1.099 111 L CA 0.221 55.155 54.840 0.156 0.000 0.808 111 L CB 0.644 42.826 42.059 0.205 0.000 1.149 111 L HN 0.520 nan 8.230 nan 0.000 0.442 112 L N 3.222 124.511 121.223 0.110 0.000 2.362 112 L HA 0.710 5.049 4.340 -0.001 0.000 0.271 112 L C -0.557 176.362 176.870 0.081 0.000 1.002 112 L CA -0.781 54.111 54.840 0.086 0.000 0.818 112 L CB 2.042 44.149 42.059 0.081 0.000 1.298 112 L HN 0.483 nan 8.230 nan 0.000 0.420 113 K N 0.783 121.232 120.400 0.080 0.000 2.550 113 K HA 0.516 4.836 4.320 -0.001 0.000 0.252 113 K C -1.488 175.195 176.600 0.137 0.000 0.943 113 K CA -0.263 56.080 56.287 0.094 0.000 0.806 113 K CB 2.120 34.664 32.500 0.075 0.000 1.289 113 K HN 0.466 nan 8.250 nan 0.000 0.435 114 T N 4.029 118.643 114.554 0.101 0.000 2.758 114 T HA 0.390 4.740 4.350 -0.001 0.000 0.285 114 T C -1.107 173.683 174.700 0.151 0.000 0.981 114 T CA -0.556 61.604 62.100 0.099 0.000 0.965 114 T CB 0.687 69.565 68.868 0.016 0.000 0.927 114 T HN 0.441 nan 8.240 nan 0.000 0.448 115 K N 4.145 124.701 120.400 0.261 0.000 2.559 115 K HA 0.325 4.644 4.320 -0.001 0.000 0.249 115 K C -0.484 176.281 176.600 0.275 0.000 0.958 115 K CA -0.482 55.959 56.287 0.257 0.000 0.901 115 K CB 0.515 33.196 32.500 0.302 0.000 1.124 115 K HN 0.655 nan 8.250 nan 0.000 0.437 116 D N 2.100 122.608 120.400 0.179 0.000 3.685 116 D HA -0.356 4.284 4.640 -0.001 0.000 0.152 116 D C 0.799 177.193 176.300 0.156 0.000 0.966 116 D CA 1.532 55.637 54.000 0.175 0.000 1.085 116 D CB -0.884 40.049 40.800 0.222 0.000 0.521 116 D HN 0.730 nan 8.370 nan 0.000 0.543 117 W N 1.440 122.687 121.300 -0.089 0.000 2.392 117 W HA -0.046 4.613 4.660 -0.001 0.000 0.279 117 W C 0.248 176.570 176.519 -0.329 0.000 1.225 117 W CA 0.718 57.866 57.345 -0.328 0.000 1.233 117 W CB -0.060 28.925 29.460 -0.791 0.000 1.122 117 W HN 0.217 nan 8.180 nan 0.000 0.561 118 W N 0.751 122.115 121.300 0.107 0.000 2.529 118 W HA 0.264 4.923 4.660 -0.001 0.000 0.321 118 W C -0.183 176.125 176.519 -0.352 0.000 1.047 118 W CA -0.612 56.623 57.345 -0.184 0.000 1.216 118 W CB 1.143 30.417 29.460 -0.310 0.000 1.357 118 W HN -0.543 nan 8.180 nan 0.000 0.489 119 T N 2.778 117.174 114.554 -0.264 0.000 2.799 119 T HA 0.343 4.692 4.350 -0.001 0.000 0.286 119 T C -1.097 173.133 174.700 -0.782 0.000 0.973 119 T CA -0.344 61.520 62.100 -0.393 0.000 1.035 119 T CB 0.365 69.010 68.868 -0.371 0.000 0.932 119 T HN 0.090 nan 8.240 nan 0.000 0.469 120 Y N 1.497 121.615 120.300 -0.303 0.000 2.341 120 Y HA 0.437 4.986 4.550 -0.001 0.000 0.337 120 Y C 0.635 176.386 175.900 -0.249 0.000 1.014 120 Y CA -0.902 57.010 58.100 -0.314 0.000 1.111 120 Y CB 1.305 39.639 38.460 -0.210 0.000 1.194 120 Y HN 0.577 nan 8.280 nan 0.000 0.462 121 E N 3.932 124.068 120.200 -0.105 0.000 2.145 121 E HA 0.246 4.595 4.350 -0.001 0.000 0.262 121 E C -1.804 174.870 176.600 0.124 0.000 0.883 121 E CA -0.762 55.665 56.400 0.046 0.000 0.748 121 E CB 0.731 30.514 29.700 0.138 0.000 1.140 121 E HN 0.499 nan 8.360 nan 0.000 0.417 122 F N 5.584 125.489 119.950 -0.075 0.000 2.371 122 F HA 0.340 4.867 4.527 -0.001 0.000 0.363 122 F C -1.001 174.716 175.800 -0.139 0.000 1.122 122 F CA -1.259 56.636 58.000 -0.175 0.000 1.129 122 F CB 0.380 39.205 39.000 -0.291 0.000 1.173 122 F HN 0.404 nan 8.300 nan 0.000 0.489 123 c N 6.896 125.184 118.600 -0.520 0.000 2.271 123 c HA 0.317 4.886 4.570 -0.001 0.000 0.323 123 c C -0.531 173.115 174.090 -0.740 0.000 1.245 123 c CA -1.059 54.938 56.329 -0.552 0.000 1.548 123 c CB -1.007 41.232 42.510 -0.452 0.000 2.214 123 c HN 0.689 nan 8.230 nan 0.000 0.477 124 Y N 1.870 121.694 120.300 -0.794 0.000 2.916 124 Y HA 0.218 4.767 4.550 -0.001 0.000 0.344 124 Y C 1.700 177.462 175.900 -0.230 0.000 1.282 124 Y CA 2.321 60.105 58.100 -0.527 0.000 1.604 124 Y CB 0.057 38.348 38.460 -0.282 0.000 1.207 124 Y HN 1.106 nan 8.280 nan 0.000 0.561 125 G N 2.729 111.587 108.800 0.097 0.000 2.168 125 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.263 125 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.263 125 G C 1.042 175.926 174.900 -0.027 0.000 0.977 125 G CA 0.909 45.898 45.100 -0.185 0.000 0.659 125 G HN 0.676 nan 8.290 nan 0.000 0.533 126 R N -1.111 119.493 120.500 0.173 0.000 2.789 126 R HA 0.347 4.686 4.340 -0.001 0.000 0.166 126 R C 0.926 177.483 176.300 0.427 0.000 0.957 126 R CA 0.650 56.854 56.100 0.174 0.000 1.084 126 R CB 0.494 30.717 30.300 -0.128 0.000 1.312 126 R HN 0.787 nan 8.270 nan 0.000 0.546 127 H N -1.133 118.173 119.070 0.393 0.000 2.987 127 H HA 0.388 4.943 4.556 -0.001 0.000 0.316 127 H C -1.357 174.018 175.328 0.078 0.000 1.380 127 H CA -0.911 55.310 56.048 0.289 0.000 1.160 127 H CB 1.295 31.211 29.762 0.255 0.000 1.865 127 H HN -0.035 nan 8.280 nan 0.000 0.521 128 I N 1.940 122.633 120.570 0.205 0.000 2.466 128 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 128 I C -0.607 175.443 176.117 -0.111 0.000 1.026 128 I CA -0.546 60.785 61.300 0.051 0.000 1.078 128 I CB 2.270 40.188 38.000 -0.137 0.000 1.249 128 I HN 0.430 nan 8.210 nan 0.000 0.429 129 Q N 4.727 124.430 119.800 -0.161 0.000 2.297 129 Q HA 0.544 4.883 4.340 -0.001 0.000 0.268 129 Q C -0.973 174.782 176.000 -0.408 0.000 1.045 129 Q CA -0.816 54.747 55.803 -0.401 0.000 0.861 129 Q CB 2.789 31.325 28.738 -0.338 0.000 1.344 129 Q HN 0.490 nan 8.270 nan 0.000 0.452 130 Q N 2.042 121.555 119.800 -0.479 0.000 2.292 130 Q HA 0.426 4.765 4.340 -0.001 0.000 0.270 130 Q C -1.986 173.836 176.000 -0.297 0.000 1.024 130 Q CA -0.547 54.869 55.803 -0.645 0.000 0.768 130 Q CB 1.160 29.423 28.738 -0.792 0.000 1.250 130 Q HN 0.668 nan 8.270 nan 0.000 0.447 131 Y N -0.367 119.926 120.300 -0.012 0.000 2.625 131 Y HA 0.549 5.099 4.550 -0.001 0.000 0.338 131 Y C -1.498 174.531 175.900 0.215 0.000 1.123 131 Y CA -1.385 56.830 58.100 0.192 0.000 1.046 131 Y CB 0.867 39.331 38.460 0.006 0.000 1.299 131 Y HN 0.675 nan 8.280 nan 0.000 0.464 132 H N 2.150 121.368 119.070 0.246 0.000 2.458 132 H HA 0.719 5.274 4.556 -0.001 0.000 0.330 132 H C -1.084 174.159 175.328 -0.142 0.000 1.111 132 H CA -0.686 55.206 56.048 -0.261 0.000 1.245 132 H CB 1.019 30.321 29.762 -0.766 0.000 1.456 132 H HN 0.807 nan 8.280 nan 0.000 0.488 133 M N 3.299 122.357 119.600 -0.902 0.000 2.528 133 M HA 0.270 4.749 4.480 -0.001 0.000 0.321 133 M C -0.982 174.847 176.300 -0.786 0.000 1.153 133 M CA -0.834 54.118 55.300 -0.580 0.000 0.951 133 M CB 2.205 34.634 32.600 -0.285 0.000 1.705 133 M HN 0.632 nan 8.290 nan 0.000 0.451 134 E N 1.419 121.385 120.200 -0.390 0.000 2.218 134 E HA 0.351 4.701 4.350 -0.001 0.000 0.263 134 E C -0.781 175.722 176.600 -0.160 0.000 0.879 134 E CA 0.101 56.343 56.400 -0.263 0.000 0.762 134 E CB 1.150 30.769 29.700 -0.136 0.000 1.166 134 E HN 0.676 nan 8.360 nan 0.000 0.415 135 D N 2.121 122.438 120.400 -0.137 0.000 4.635 135 D HA -0.214 4.425 4.640 -0.001 0.000 0.145 135 D C -0.516 175.721 176.300 -0.105 0.000 0.678 135 D CA 2.030 55.972 54.000 -0.096 0.000 1.200 135 D CB -1.068 39.689 40.800 -0.072 0.000 0.687 135 D HN 0.341 nan 8.370 nan 0.000 0.557 136 S N 0.149 115.793 115.700 -0.092 0.000 2.828 136 S HA 0.336 4.806 4.470 -0.001 0.000 0.240 136 S C -0.838 173.708 174.600 -0.090 0.000 0.912 136 S CA -0.413 57.736 58.200 -0.085 0.000 1.100 136 S CB 1.102 64.268 63.200 -0.057 0.000 1.271 136 S HN 0.346 nan 8.310 nan 0.000 0.476 137 E N 1.390 121.522 120.200 -0.114 0.000 2.248 137 E HA 0.457 4.806 4.350 -0.001 0.000 0.267 137 E C -0.938 175.577 176.600 -0.141 0.000 0.877 137 E CA -0.687 55.646 56.400 -0.112 0.000 0.759 137 E CB 1.298 30.948 29.700 -0.083 0.000 1.182 137 E HN 0.296 nan 8.360 nan 0.000 0.418 138 I N 4.220 124.691 120.570 -0.165 0.000 2.517 138 I HA 0.063 4.232 4.170 -0.001 0.000 0.285 138 I C 0.030 176.096 176.117 -0.085 0.000 1.106 138 I CA 0.173 61.365 61.300 -0.179 0.000 1.402 138 I CB 0.284 38.094 38.000 -0.316 0.000 1.399 138 I HN 0.124 nan 8.210 nan 0.000 0.535 139 K N 5.901 126.284 120.400 -0.029 0.000 2.367 139 K HA 0.605 4.924 4.320 -0.001 0.000 0.263 139 K C 0.207 176.872 176.600 0.108 0.000 1.000 139 K CA -0.169 56.144 56.287 0.043 0.000 0.891 139 K CB 1.378 33.925 32.500 0.078 0.000 1.117 139 K HN 0.929 nan 8.250 nan 0.000 0.443 140 G N 2.051 110.903 108.800 0.086 0.000 2.587 140 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.212 140 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.212 140 G C -0.715 174.255 174.900 0.117 0.000 1.327 140 G CA -0.604 44.565 45.100 0.116 0.000 0.898 140 G HN 0.593 nan 8.290 nan 0.000 0.551 141 E N -0.843 119.446 120.200 0.148 0.000 2.373 141 E HA 0.455 4.804 4.350 -0.001 0.000 0.263 141 E C -0.152 176.543 176.600 0.159 0.000 1.073 141 E CA -0.574 55.907 56.400 0.135 0.000 0.894 141 E CB 1.177 30.957 29.700 0.133 0.000 1.008 141 E HN 0.525 nan 8.360 nan 0.000 0.420 142 V N 5.559 125.535 119.914 0.102 0.000 2.406 142 V HA 0.206 4.325 4.120 -0.001 0.000 0.272 142 V C 0.285 176.377 176.094 -0.004 0.000 1.043 142 V CA -0.359 61.974 62.300 0.056 0.000 0.915 142 V CB 0.825 32.625 31.823 -0.038 0.000 0.988 142 V HN 0.582 nan 8.190 nan 0.000 0.466 143 L N 5.259 126.434 121.223 -0.080 0.000 2.379 143 L HA 0.497 4.837 4.340 -0.001 0.000 0.269 143 L C -0.913 175.748 176.870 -0.348 0.000 1.084 143 L CA -0.583 54.183 54.840 -0.123 0.000 0.802 143 L CB 1.049 42.990 42.059 -0.197 0.000 1.175 143 L HN 0.497 nan 8.230 nan 0.000 0.448 144 Y N 1.945 122.164 120.300 -0.135 0.000 2.335 144 Y HA 0.168 4.717 4.550 -0.001 0.000 0.339 144 Y C 0.597 176.367 175.900 -0.216 0.000 0.987 144 Y CA -0.684 57.279 58.100 -0.228 0.000 1.140 144 Y CB 1.410 39.683 38.460 -0.311 0.000 1.173 144 Y HN 0.389 nan 8.280 nan 0.000 0.486 145 L N 2.506 123.613 121.223 -0.192 0.000 2.217 145 L HA 0.174 4.514 4.340 -0.001 0.000 0.211 145 L C 1.123 177.995 176.870 0.002 0.000 1.107 145 L CA 0.969 55.685 54.840 -0.206 0.000 0.783 145 L CB -1.045 40.761 42.059 -0.421 0.000 0.919 145 L HN 0.862 nan 8.230 nan 0.000 0.442 146 G N -3.287 105.516 108.800 0.004 0.000 2.336 146 G HA2 0.238 4.197 3.960 -0.001 0.000 0.300 146 G HA3 0.238 4.197 3.960 -0.001 0.000 0.300 146 G C -1.954 172.980 174.900 0.056 0.000 1.375 146 G CA -0.838 44.322 45.100 0.100 0.000 0.885 146 G HN -0.197 nan 8.290 nan 0.000 0.599 147 Y N -0.693 119.840 120.300 0.389 0.000 2.468 147 Y HA 0.582 5.131 4.550 -0.001 0.000 0.342 147 Y C 0.301 176.358 175.900 0.263 0.000 1.021 147 Y CA -0.740 57.596 58.100 0.395 0.000 1.079 147 Y CB 1.866 40.449 38.460 0.204 0.000 1.226 147 Y HN 0.723 nan 8.280 nan 0.000 0.460 148 Y N 2.717 123.161 120.300 0.240 0.000 2.712 148 Y HA -0.043 4.506 4.550 -0.001 0.000 0.333 148 Y C 0.972 176.775 175.900 -0.163 0.000 1.225 148 Y CA 0.773 58.678 58.100 -0.324 0.000 1.499 148 Y CB 0.629 39.011 38.460 -0.129 0.000 1.288 148 Y HN 0.811 nan 8.280 nan 0.000 0.575 149 Q N 3.084 122.188 119.800 -1.160 0.000 2.519 149 Q HA 0.199 4.538 4.340 -0.001 0.000 0.248 149 Q C -0.649 174.841 176.000 -0.850 0.000 0.804 149 Q CA 0.568 55.944 55.803 -0.712 0.000 0.979 149 Q CB 0.518 29.058 28.738 -0.330 0.000 1.282 149 Q HN 0.727 nan 8.270 nan 0.000 0.558 150 S N -0.842 114.278 115.700 -0.967 0.000 2.625 150 S HA 0.876 5.345 4.470 -0.001 0.000 0.271 150 S C -1.495 172.995 174.600 -0.182 0.000 1.161 150 S CA -0.293 57.635 58.200 -0.454 0.000 0.820 150 S CB 1.922 65.015 63.200 -0.177 0.000 1.137 150 S HN 0.361 nan 8.310 nan 0.000 0.470 151 A N 0.944 123.826 122.820 0.103 0.000 2.517 151 A HA 0.768 5.087 4.320 -0.001 0.000 0.297 151 A C -1.735 175.939 177.584 0.150 0.000 1.050 151 A CA -0.552 51.585 52.037 0.167 0.000 0.694 151 A CB 1.185 20.365 19.000 0.299 0.000 1.277 151 A HN 1.417 nan 8.150 nan 0.000 0.400 152 F N 1.617 121.500 119.950 -0.112 0.000 2.493 152 F HA 0.668 5.194 4.527 -0.001 0.000 0.329 152 F C -0.714 175.017 175.800 -0.115 0.000 1.126 152 F CA -0.694 57.289 58.000 -0.027 0.000 0.937 152 F CB 1.743 40.809 39.000 0.111 0.000 1.146 152 F HN 0.622 nan 8.300 nan 0.000 0.442 153 D N 5.746 125.714 120.400 -0.720 0.000 2.505 153 D HA 0.279 4.918 4.640 -0.001 0.000 0.249 153 D C -1.950 174.054 176.300 -0.494 0.000 1.082 153 D CA -0.231 53.506 54.000 -0.439 0.000 0.839 153 D CB 1.205 41.948 40.800 -0.095 0.000 1.317 153 D HN 0.573 nan 8.370 nan 0.000 0.497 154 W N 4.551 125.641 121.300 -0.348 0.000 2.781 154 W HA 0.447 5.106 4.660 -0.001 0.000 0.333 154 W C -1.882 174.613 176.519 -0.040 0.000 1.047 154 W CA -0.663 56.557 57.345 -0.209 0.000 1.236 154 W CB 1.925 31.309 29.460 -0.127 0.000 1.394 154 W HN 0.373 nan 8.180 nan 0.000 0.466 155 D N 4.130 124.184 120.400 -0.577 0.000 2.375 155 D HA 0.188 4.828 4.640 -0.001 0.000 0.241 155 D C -0.786 175.273 176.300 -0.402 0.000 1.361 155 D CA -0.077 53.734 54.000 -0.315 0.000 0.995 155 D CB 1.117 41.812 40.800 -0.175 0.000 1.312 155 D HN 0.192 nan 8.370 nan 0.000 0.576 165 H N 2.335 121.429 119.070 0.040 0.000 2.321 165 H HA -0.092 4.463 4.556 -0.001 0.000 0.295 165 H C 0.165 175.518 175.328 0.041 0.000 1.102 165 H CA 1.869 57.938 56.048 0.035 0.000 1.266 165 H CB 0.419 30.199 29.762 0.029 0.000 1.363 165 H HN 0.103 nan 8.280 nan 0.000 0.492 166 R N 0.465 120.934 120.500 -0.050 0.000 2.494 166 R HA 0.390 4.729 4.340 -0.001 0.000 0.305 166 R C -1.350 174.969 176.300 0.032 0.000 0.959 166 R CA -0.679 55.373 56.100 -0.079 0.000 0.864 166 R CB 1.205 31.469 30.300 -0.059 0.000 1.159 166 R HN 0.073 nan 8.270 nan 0.000 0.446 167 L N 3.617 124.861 121.223 0.035 0.000 2.360 167 L HA 0.338 4.678 4.340 -0.001 0.000 0.265 167 L C -0.162 176.784 176.870 0.126 0.000 1.066 167 L CA -1.011 53.878 54.840 0.081 0.000 0.929 167 L CB 0.855 42.941 42.059 0.044 0.000 1.306 167 L HN 0.558 nan 8.230 nan 0.000 0.434 168 K N 2.605 123.139 120.400 0.222 0.000 2.319 168 K HA 0.260 4.580 4.320 -0.001 0.000 0.265 168 K C -0.327 176.482 176.600 0.348 0.000 1.000 168 K CA 0.203 56.657 56.287 0.278 0.000 0.943 168 K CB 0.619 33.291 32.500 0.287 0.000 0.950 168 K HN 0.355 nan 8.250 nan 0.000 0.485 169 R N 2.446 123.129 120.500 0.304 0.000 2.538 169 R HA 0.403 4.742 4.340 -0.001 0.000 0.292 169 R C -1.948 174.575 176.300 0.372 0.000 1.008 169 R CA -0.705 55.582 56.100 0.311 0.000 0.896 169 R CB 0.758 31.157 30.300 0.166 0.000 1.187 169 R HN 0.711 nan 8.270 nan 0.000 0.440 170 Y N 2.483 122.933 120.300 0.250 0.000 2.552 170 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 170 Y C -1.847 174.190 175.900 0.228 0.000 1.094 170 Y CA -0.739 57.497 58.100 0.226 0.000 1.028 170 Y CB 1.927 40.509 38.460 0.203 0.000 1.321 170 Y HN 0.845 nan 8.280 nan 0.000 0.456 171 H N 2.369 121.269 119.070 -0.283 0.000 3.086 171 H HA 0.601 5.156 4.556 -0.001 0.000 0.353 171 H C -1.825 173.384 175.328 -0.198 0.000 1.134 171 H CA -0.217 55.730 56.048 -0.169 0.000 1.248 171 H CB 1.883 31.555 29.762 -0.150 0.000 1.878 171 H HN 0.685 nan 8.280 nan 0.000 0.527 172 S N 3.812 119.411 115.700 -0.168 0.000 2.536 172 S HA 0.498 4.968 4.470 -0.001 0.000 0.271 172 S C -1.757 172.957 174.600 0.189 0.000 1.134 172 S CA -0.658 57.601 58.200 0.099 0.000 0.897 172 S CB 1.753 65.003 63.200 0.084 0.000 1.094 172 S HN 0.719 nan 8.310 nan 0.000 0.473 173 Q N 1.297 121.311 119.800 0.357 0.000 2.389 173 Q HA 0.602 4.941 4.340 -0.001 0.000 0.277 173 Q C -1.233 174.943 176.000 0.294 0.000 1.082 173 Q CA -0.965 55.070 55.803 0.387 0.000 0.810 173 Q CB 2.433 31.624 28.738 0.754 0.000 1.374 173 Q HN 0.822 nan 8.270 nan 0.000 0.422 174 T N -1.577 113.021 114.554 0.073 0.000 2.893 174 T HA 0.702 5.051 4.350 -0.001 0.000 0.291 174 T C -1.256 173.333 174.700 -0.185 0.000 1.028 174 T CA -0.483 61.656 62.100 0.064 0.000 0.995 174 T CB 0.875 69.744 68.868 0.002 0.000 1.051 174 T HN 0.456 nan 8.240 nan 0.000 0.470 175 Y N 0.315 120.648 120.300 0.055 0.000 2.373 175 Y HA 0.672 5.222 4.550 -0.001 0.000 0.336 175 Y C 0.629 176.583 175.900 0.090 0.000 0.979 175 Y CA -0.699 57.458 58.100 0.095 0.000 1.080 175 Y CB 2.670 41.216 38.460 0.144 0.000 1.190 175 Y HN 1.222 nan 8.280 nan 0.000 0.446 176 G N 0.520 109.438 108.800 0.197 0.000 2.818 176 G HA2 0.385 4.345 3.960 -0.001 0.000 0.286 176 G HA3 0.385 4.345 3.960 -0.001 0.000 0.286 176 G C -0.828 174.213 174.900 0.235 0.000 1.364 176 G CA -1.375 43.825 45.100 0.167 0.000 0.938 176 G HN 0.807 nan 8.290 nan 0.000 0.490 177 N N -1.181 117.631 118.700 0.186 0.000 2.727 177 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 177 N C 0.822 176.510 175.510 0.297 0.000 1.048 177 N CA 0.269 53.442 53.050 0.205 0.000 0.714 177 N CB -0.614 37.977 38.487 0.173 0.000 0.959 177 N HN 0.881 nan 8.380 nan 0.000 0.544 178 G N -0.566 108.371 108.800 0.227 0.000 2.516 178 G HA2 0.401 4.361 3.960 -0.001 0.000 0.276 178 G HA3 0.401 4.361 3.960 -0.001 0.000 0.276 178 G C 0.119 175.134 174.900 0.192 0.000 1.390 178 G CA -0.410 44.810 45.100 0.200 0.000 1.050 178 G HN 0.222 nan 8.290 nan 0.000 0.519 179 S N 0.309 116.116 115.700 0.177 0.000 2.568 179 S HA 0.155 4.625 4.470 -0.001 0.000 0.282 179 S C 0.315 174.979 174.600 0.108 0.000 1.338 179 S CA -0.368 57.921 58.200 0.147 0.000 1.045 179 S CB 0.694 63.973 63.200 0.132 0.000 0.873 179 S HN 0.362 nan 8.310 nan 0.000 0.516 180 K N 1.395 121.850 120.400 0.091 0.000 2.472 180 K HA 0.024 4.343 4.320 -0.001 0.000 0.280 180 K C 0.126 176.764 176.600 0.062 0.000 1.028 180 K CA -0.078 56.251 56.287 0.071 0.000 1.045 180 K CB -0.030 32.505 32.500 0.059 0.000 0.902 180 K HN 0.672 nan 8.250 nan 0.000 0.478 181 c N 4.371 123.005 118.600 0.057 0.000 2.632 181 c HA 0.030 4.599 4.570 -0.001 0.000 0.415 181 c C 1.568 175.681 174.090 0.037 0.000 1.332 181 c CA -0.582 55.774 56.329 0.046 0.000 1.874 181 c CB -0.606 41.926 42.510 0.036 0.000 2.596 181 c HN 0.843 nan 8.230 nan 0.000 0.590 182 D N 3.673 124.095 120.400 0.036 0.000 2.224 182 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 182 D C 1.547 177.861 176.300 0.022 0.000 0.965 182 D CA 0.772 54.791 54.000 0.032 0.000 0.852 182 D CB -0.280 40.541 40.800 0.036 0.000 0.947 182 D HN 0.449 nan 8.370 nan 0.000 0.494 183 L N 1.004 122.238 121.223 0.018 0.000 2.131 183 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 183 L C 1.338 178.213 176.870 0.008 0.000 1.092 183 L CA 1.524 56.370 54.840 0.010 0.000 0.759 183 L CB -0.804 41.257 42.059 0.003 0.000 0.903 183 L HN 0.435 nan 8.230 nan 0.000 0.435 184 N N -3.952 114.755 118.700 0.011 0.000 2.039 184 N HA 0.098 4.837 4.740 -0.001 0.000 0.228 184 N C 1.276 176.795 175.510 0.014 0.000 1.369 184 N CA 0.644 53.699 53.050 0.009 0.000 0.806 184 N CB 0.860 39.349 38.487 0.003 0.000 1.190 184 N HN 0.154 nan 8.380 nan 0.000 0.506 185 G N 1.936 110.748 108.800 0.020 0.000 2.302 185 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.263 185 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.263 185 G C 0.176 175.094 174.900 0.030 0.000 0.995 185 G CA 0.300 45.415 45.100 0.024 0.000 0.622 185 G HN 0.399 nan 8.290 nan 0.000 0.538 186 R N 1.461 121.978 120.500 0.028 0.000 2.537 186 R HA 0.325 4.664 4.340 -0.001 0.000 0.280 186 R C -2.273 174.057 176.300 0.051 0.000 1.058 186 R CA -1.330 54.790 56.100 0.034 0.000 1.057 186 R CB 0.339 30.654 30.300 0.025 0.000 0.973 186 R HN 0.159 nan 8.270 nan 0.000 0.438 187 P HA -0.010 nan 4.420 nan 0.000 0.265 187 P C -0.435 176.926 177.300 0.102 0.000 1.193 187 P CA 0.218 63.371 63.100 0.088 0.000 0.765 187 P CB 0.501 32.255 31.700 0.091 0.000 0.823 188 R N 2.307 122.885 120.500 0.130 0.000 2.734 188 R HA 0.177 4.516 4.340 -0.001 0.000 0.266 188 R C 0.877 177.284 176.300 0.178 0.000 1.044 188 R CA 0.409 56.617 56.100 0.180 0.000 1.128 188 R CB 0.191 30.617 30.300 0.209 0.000 1.010 188 R HN 0.619 nan 8.270 nan 0.000 0.461 189 E N 0.189 120.516 120.200 0.212 0.000 2.413 189 E HA 0.682 5.031 4.350 -0.001 0.000 0.277 189 E C -1.947 174.800 176.600 0.244 0.000 0.958 189 E CA -1.248 55.267 56.400 0.192 0.000 0.779 189 E CB 1.959 31.735 29.700 0.125 0.000 1.278 189 E HN 0.555 nan 8.360 nan 0.000 0.456 190 A N 1.698 124.645 122.820 0.212 0.000 2.486 190 A HA 0.556 4.875 4.320 -0.001 0.000 0.300 190 A C -1.189 176.494 177.584 0.166 0.000 1.048 190 A CA -0.752 51.394 52.037 0.180 0.000 0.696 190 A CB 1.715 20.774 19.000 0.098 0.000 1.278 190 A HN 0.625 nan 8.150 nan 0.000 0.405 191 E N 0.349 120.602 120.200 0.089 0.000 2.221 191 E HA 0.608 4.957 4.350 -0.001 0.000 0.268 191 E C -1.271 175.319 176.600 -0.017 0.000 0.933 191 E CA -0.933 55.518 56.400 0.085 0.000 0.809 191 E CB 2.486 32.221 29.700 0.059 0.000 1.190 191 E HN 0.366 nan 8.360 nan 0.000 0.406 192 V N 2.468 122.389 119.914 0.011 0.000 2.444 192 V HA 0.395 4.514 4.120 -0.001 0.000 0.294 192 V C -0.347 175.672 176.094 -0.125 0.000 1.022 192 V CA -0.791 61.385 62.300 -0.206 0.000 0.850 192 V CB 1.476 33.097 31.823 -0.336 0.000 0.992 192 V HN 0.550 nan 8.190 nan 0.000 0.426 193 R N 3.356 123.696 120.500 -0.267 0.000 2.346 193 R HA 0.651 4.991 4.340 -0.001 0.000 0.311 193 R C -1.323 174.785 176.300 -0.319 0.000 0.983 193 R CA -0.173 55.823 56.100 -0.174 0.000 0.880 193 R CB 1.273 31.488 30.300 -0.142 0.000 1.100 193 R HN 0.595 nan 8.270 nan 0.000 0.453 194 F N 4.171 124.066 119.950 -0.092 0.000 2.426 194 F HA 0.451 4.977 4.527 -0.001 0.000 0.348 194 F C -0.147 175.612 175.800 -0.068 0.000 1.124 194 F CA -0.653 57.310 58.000 -0.063 0.000 1.008 194 F CB 1.047 40.044 39.000 -0.005 0.000 1.139 194 F HN 0.086 nan 8.300 nan 0.000 0.452 195 L N 2.841 124.093 121.223 0.048 0.000 2.370 195 L HA 0.428 4.767 4.340 -0.001 0.000 0.266 195 L C -0.386 176.498 176.870 0.024 0.000 1.002 195 L CA -1.144 53.711 54.840 0.026 0.000 0.818 195 L CB 2.050 44.095 42.059 -0.023 0.000 1.325 195 L HN 0.664 nan 8.230 nan 0.000 0.418 196 c N 1.611 120.236 118.600 0.041 0.000 2.538 196 c HA 0.018 4.587 4.570 -0.001 0.000 0.408 196 c C 0.666 174.770 174.090 0.022 0.000 1.421 196 c CA -0.095 56.256 56.329 0.038 0.000 1.642 196 c CB -0.417 42.120 42.510 0.045 0.000 2.553 196 c HN 0.839 nan 8.230 nan 0.000 0.604 201 G N 1.906 110.739 108.800 0.056 0.000 3.284 201 G HA2 0.397 4.357 3.960 -0.001 0.000 0.251 201 G HA3 0.397 4.357 3.960 -0.001 0.000 0.251 201 G C 0.733 175.666 174.900 0.055 0.000 0.913 201 G CA 0.712 45.854 45.100 0.069 0.000 1.947 201 G HN 1.281 nan 8.290 nan 0.000 0.635 202 I N -2.080 118.519 120.570 0.049 0.000 4.187 202 I HA 0.174 4.343 4.170 -0.001 0.000 0.326 202 I C 1.684 177.823 176.117 0.038 0.000 1.302 202 I CA 0.486 61.807 61.300 0.035 0.000 1.196 202 I CB 0.505 38.518 38.000 0.022 0.000 1.095 202 I HN 0.230 nan 8.210 nan 0.000 0.411 203 S N 0.667 116.397 115.700 0.050 0.000 2.557 203 S HA 0.613 5.082 4.470 -0.001 0.000 0.223 203 S C 0.827 175.473 174.600 0.078 0.000 0.969 203 S CA 0.139 58.366 58.200 0.044 0.000 0.927 203 S CB -0.030 63.177 63.200 0.012 0.000 0.806 203 S HN 0.880 nan 8.310 nan 0.000 0.489 204 G N 0.810 109.676 108.800 0.110 0.000 2.497 204 G HA2 0.040 3.999 3.960 -0.001 0.000 0.686 204 G HA3 0.040 3.999 3.960 -0.001 0.000 0.686 204 G C -1.707 173.323 174.900 0.217 0.000 1.288 204 G CA -0.887 44.291 45.100 0.131 0.000 0.899 204 G HN 0.222 nan 8.290 nan 0.000 0.608 205 D N 0.115 120.628 120.400 0.189 0.000 2.443 205 D HA 0.525 5.164 4.640 -0.001 0.000 0.239 205 D C 0.343 176.814 176.300 0.285 0.000 1.136 205 D CA 1.373 55.495 54.000 0.205 0.000 0.879 205 D CB 0.499 41.454 40.800 0.258 0.000 1.195 205 D HN 0.745 nan 8.370 nan 0.000 0.443 206 Y N -1.835 118.519 120.300 0.091 0.000 2.571 206 Y HA 0.504 5.054 4.550 -0.001 0.000 0.341 206 Y C -0.733 175.166 175.900 -0.002 0.000 1.076 206 Y CA -1.376 56.756 58.100 0.054 0.000 1.029 206 Y CB 0.521 39.000 38.460 0.032 0.000 1.308 206 Y HN 0.157 nan 8.280 nan 0.000 0.461 207 I N 3.223 123.836 120.570 0.072 0.000 2.576 207 I HA 0.010 4.179 4.170 -0.001 0.000 0.288 207 I C 0.371 176.515 176.117 0.045 0.000 1.126 207 I CA 0.543 61.804 61.300 -0.064 0.000 1.362 207 I CB 0.391 38.351 38.000 -0.068 0.000 1.419 207 I HN 0.792 nan 8.210 nan 0.000 0.533 208 D N 5.786 126.131 120.400 -0.092 0.000 2.137 208 D HA 0.035 4.674 4.640 -0.001 0.000 0.202 208 D C 0.594 176.888 176.300 -0.010 0.000 0.970 208 D CA 1.400 55.423 54.000 0.038 0.000 0.837 208 D CB 0.499 41.256 40.800 -0.072 0.000 0.981 208 D HN 0.410 nan 8.370 nan 0.000 0.475 209 R N -0.688 119.747 120.500 -0.107 0.000 2.651 209 R HA 0.529 4.868 4.340 -0.001 0.000 0.278 209 R C -1.572 174.607 176.300 -0.202 0.000 1.010 209 R CA -0.777 55.251 56.100 -0.120 0.000 0.896 209 R CB 2.879 33.118 30.300 -0.102 0.000 1.211 209 R HN -0.204 nan 8.270 nan 0.000 0.456 210 V N 3.039 122.820 119.914 -0.221 0.000 2.407 210 V HA 0.320 4.439 4.120 -0.001 0.000 0.291 210 V C -0.683 175.297 176.094 -0.191 0.000 1.018 210 V CA -0.807 61.298 62.300 -0.325 0.000 0.842 210 V CB 1.753 33.179 31.823 -0.662 0.000 0.996 210 V HN 0.664 nan 8.190 nan 0.000 0.426 211 D N 3.158 123.476 120.400 -0.136 0.000 2.299 211 D HA 0.457 5.096 4.640 -0.001 0.000 0.243 211 D C -0.309 175.945 176.300 -0.076 0.000 0.982 211 D CA -0.426 53.524 54.000 -0.083 0.000 0.924 211 D CB 2.819 43.573 40.800 -0.076 0.000 1.238 211 D HN 0.650 nan 8.370 nan 0.000 0.484 212 E N 1.215 121.353 120.200 -0.103 0.000 3.108 212 E HA 0.201 4.550 4.350 -0.001 0.000 0.228 212 E C -1.885 174.606 176.600 -0.181 0.000 1.176 212 E CA -1.486 54.775 56.400 -0.233 0.000 0.881 212 E CB 1.092 30.625 29.700 -0.277 0.000 1.354 212 E HN 0.065 nan 8.360 nan 0.000 0.400 213 P HA 0.020 nan 4.420 nan 0.000 0.225 213 P C -0.209 177.027 177.300 -0.105 0.000 1.156 213 P CA 0.408 63.448 63.100 -0.101 0.000 0.787 213 P CB 0.417 32.071 31.700 -0.077 0.000 0.802 214 L N -1.322 119.814 121.223 -0.144 0.000 2.354 214 L HA 0.319 4.658 4.340 -0.001 0.000 0.264 214 L C 0.201 176.959 176.870 -0.188 0.000 1.008 214 L CA -0.690 54.073 54.840 -0.128 0.000 0.819 214 L CB 1.657 43.658 42.059 -0.097 0.000 1.339 214 L HN -0.399 nan 8.230 nan 0.000 0.420 215 S N -0.165 115.452 115.700 -0.139 0.000 2.575 215 S HA -0.028 4.441 4.470 -0.001 0.000 0.295 215 S C 0.709 175.191 174.600 -0.197 0.000 1.267 215 S CA -0.031 58.080 58.200 -0.150 0.000 1.074 215 S CB -0.308 62.847 63.200 -0.075 0.000 0.829 215 S HN 0.842 nan 8.310 nan 0.000 0.497 216 c N 2.938 121.345 118.600 -0.321 0.000 4.392 216 c HA -0.135 4.434 4.570 -0.001 0.000 0.280 216 c C 0.749 174.659 174.090 -0.301 0.000 1.381 216 c CA 0.501 56.678 56.329 -0.254 0.000 1.871 216 c CB -2.795 39.711 42.510 -0.007 0.000 1.323 216 c HN 0.829 nan 8.230 nan 0.000 0.772 217 S N -0.507 114.891 115.700 -0.502 0.000 2.596 217 S HA 0.698 5.168 4.470 -0.001 0.000 0.318 217 S C -0.741 173.572 174.600 -0.479 0.000 1.097 217 S CA -0.332 57.687 58.200 -0.303 0.000 1.080 217 S CB 0.818 63.930 63.200 -0.146 0.000 0.991 217 S HN 0.383 nan 8.310 nan 0.000 0.471 218 Y N 0.830 121.098 120.300 -0.052 0.000 2.487 218 Y HA 0.700 5.250 4.550 -0.001 0.000 0.337 218 Y C 0.002 175.835 175.900 -0.111 0.000 1.076 218 Y CA -1.159 56.884 58.100 -0.096 0.000 1.115 218 Y CB 1.221 39.607 38.460 -0.123 0.000 1.235 218 Y HN 0.278 nan 8.280 nan 0.000 0.468 219 V N 3.922 123.832 119.914 -0.007 0.000 2.482 219 V HA 0.345 4.464 4.120 -0.001 0.000 0.295 219 V C -0.937 175.056 176.094 -0.167 0.000 1.026 219 V CA -0.654 61.598 62.300 -0.081 0.000 0.856 219 V CB 1.477 33.255 31.823 -0.075 0.000 1.001 219 V HN 0.480 nan 8.190 nan 0.000 0.424 220 L N 3.875 124.939 121.223 -0.266 0.000 2.325 220 L HA 0.717 5.056 4.340 -0.001 0.000 0.278 220 L C 0.409 177.038 176.870 -0.402 0.000 1.023 220 L CA 0.316 54.926 54.840 -0.384 0.000 0.811 220 L CB 2.188 43.903 42.059 -0.573 0.000 1.249 220 L HN 0.638 nan 8.230 nan 0.000 0.431 221 T N 4.083 118.418 114.554 -0.365 0.000 2.786 221 T HA 0.603 4.952 4.350 -0.001 0.000 0.283 221 T C -0.397 174.053 174.700 -0.415 0.000 0.992 221 T CA -0.332 61.557 62.100 -0.351 0.000 0.954 221 T CB 0.798 69.535 68.868 -0.218 0.000 0.934 221 T HN 0.130 nan 8.240 nan 0.000 0.440 222 I N 3.330 123.575 120.570 -0.542 0.000 2.412 222 I HA 0.468 4.637 4.170 -0.001 0.000 0.296 222 I C 0.388 176.281 176.117 -0.373 0.000 0.987 222 I CA -0.930 60.068 61.300 -0.502 0.000 1.180 222 I CB 1.344 38.957 38.000 -0.645 0.000 1.340 222 I HN 0.354 nan 8.210 nan 0.000 0.455 223 R N 2.963 123.149 120.500 -0.523 0.000 2.393 223 R HA 0.654 4.993 4.340 -0.001 0.000 0.310 223 R C -0.331 175.797 176.300 -0.286 0.000 0.968 223 R CA -0.406 55.419 56.100 -0.458 0.000 0.867 223 R CB 2.029 31.859 30.300 -0.783 0.000 1.124 223 R HN 0.737 nan 8.270 nan 0.000 0.450 224 T N 2.208 116.724 114.554 -0.064 0.000 2.982 224 T HA 0.347 4.696 4.350 -0.001 0.000 0.321 224 T C -2.303 172.425 174.700 0.046 0.000 1.229 224 T CA -1.603 60.520 62.100 0.039 0.000 1.044 224 T CB 1.698 70.641 68.868 0.125 0.000 1.184 224 T HN 0.197 nan 8.240 nan 0.000 0.477 225 P HA 0.120 nan 4.420 nan 0.000 0.229 225 P C 1.313 178.627 177.300 0.024 0.000 1.160 225 P CA 0.410 63.535 63.100 0.041 0.000 0.777 225 P CB 0.115 31.840 31.700 0.041 0.000 0.814 226 R N -0.756 119.753 120.500 0.014 0.000 2.249 226 R HA -0.042 4.297 4.340 -0.001 0.000 0.230 226 R C 0.901 177.198 176.300 -0.005 0.000 1.121 226 R CA 0.819 56.912 56.100 -0.013 0.000 0.997 226 R CB -0.583 29.688 30.300 -0.049 0.000 0.867 226 R HN 0.227 nan 8.270 nan 0.000 0.465 227 L N -0.557 120.679 121.223 0.023 0.000 2.769 227 L HA 0.134 4.473 4.340 -0.001 0.000 0.240 227 L C -0.012 176.886 176.870 0.046 0.000 1.163 227 L CA 0.146 55.010 54.840 0.040 0.000 0.962 227 L CB 0.598 42.699 42.059 0.069 0.000 1.258 227 L HN 0.079 nan 8.230 nan 0.000 0.513 228 c N 0.000 118.620 118.600 0.034 0.000 2.653 228 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 228 c CA 0.000 56.349 56.329 0.034 0.000 1.963 228 c CB 0.000 42.529 42.510 0.032 0.000 2.134 228 c HN 0.000 nan 8.230 nan 0.000 0.568