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 3k7b_1_A DATA FIRST_RESID 98 DATA SEQUENCE EScNGLYYQG ScYILHSDYQ XFSDAAANcT AESSTLPNKS DVXITWLIDY DATA SEQUENCE VEDTWGSDGN PITKTTSDXX XSDVSQEVRK YFcVKTXN 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 98 E HA 0.000 nan 4.350 nan 0.000 0.291 98 E C 0.000 176.549 176.600 -0.085 0.000 1.382 98 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 98 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 99 S N -0.511 115.146 115.700 -0.071 0.000 2.763 99 S HA 0.149 4.611 4.470 -0.014 0.000 0.237 99 S C 0.549 175.145 174.600 -0.007 0.000 0.966 99 S CA -0.487 57.695 58.200 -0.030 0.000 1.017 99 S CB -0.372 62.818 63.200 -0.017 0.000 0.780 99 S HN 0.349 nan 8.310 nan 0.000 0.476 100 c N 3.235 121.827 118.600 -0.013 0.000 2.225 100 c HA 0.472 5.034 4.570 -0.014 0.000 0.323 100 c C -0.126 174.007 174.090 0.072 0.000 1.164 100 c CA -1.036 55.327 56.329 0.057 0.000 1.565 100 c CB -1.352 41.224 42.510 0.110 0.000 2.124 100 c HN 0.461 nan 8.230 nan 0.000 0.461 101 N N 4.372 123.113 118.700 0.068 0.000 3.124 101 N HA 0.487 5.219 4.740 -0.014 0.000 0.284 101 N C 0.509 176.075 175.510 0.093 0.000 1.209 101 N CA 0.682 53.768 53.050 0.061 0.000 1.149 101 N CB 0.801 39.308 38.487 0.033 0.000 1.434 101 N HN 1.061 nan 8.380 nan 0.000 0.529 102 G N -0.731 108.148 108.800 0.131 0.000 2.399 102 G HA2 0.154 4.105 3.960 -0.014 0.000 0.256 102 G HA3 0.154 4.105 3.960 -0.014 0.000 0.256 102 G C -1.502 173.518 174.900 0.200 0.000 1.236 102 G CA -0.870 44.336 45.100 0.177 0.000 0.914 102 G HN 0.193 nan 8.290 nan 0.000 0.482 103 L N 0.859 122.207 121.223 0.209 0.000 2.319 103 L HA 0.518 4.850 4.340 -0.014 0.000 0.280 103 L C -0.696 176.366 176.870 0.321 0.000 1.099 103 L CA -0.638 54.297 54.840 0.160 0.000 0.828 103 L CB 1.036 42.939 42.059 -0.260 0.000 1.150 103 L HN 0.524 nan 8.230 nan 0.000 0.442 104 Y N 4.676 125.142 120.300 0.277 0.000 2.328 104 Y HA 0.480 5.033 4.550 0.005 0.000 0.337 104 Y C -1.231 174.901 175.900 0.388 0.000 0.966 104 Y CA -0.902 57.370 58.100 0.286 0.000 1.136 104 Y CB 1.127 39.712 38.460 0.210 0.000 1.170 104 Y HN 0.447 nan 8.280 nan 0.000 0.470 105 Y N 5.692 125.756 120.300 -0.394 0.000 2.348 105 Y HA 0.281 4.821 4.550 -0.017 0.000 0.321 105 Y C -0.987 174.724 175.900 -0.316 0.000 1.163 105 Y CA -1.229 56.695 58.100 -0.293 0.000 1.070 105 Y CB 1.113 39.374 38.460 -0.331 0.000 1.250 105 Y HN 0.693 nan 8.280 nan 0.000 0.425 106 Q N 4.352 123.683 119.800 -0.782 0.000 2.460 106 Q HA -0.189 4.143 4.340 -0.014 0.000 0.311 106 Q C 1.041 176.802 176.000 -0.398 0.000 1.396 106 Q CA 1.573 56.999 55.803 -0.628 0.000 0.838 106 Q CB -1.806 26.456 28.738 -0.793 0.000 1.140 106 Q HN 1.738 nan 8.270 nan 0.000 0.415 107 G N -1.007 107.526 108.800 -0.445 0.000 2.180 107 G HA2 -0.343 3.608 3.960 -0.014 0.000 0.263 107 G HA3 -0.343 3.608 3.960 -0.014 0.000 0.263 107 G C 0.145 174.973 174.900 -0.120 0.000 0.989 107 G CA 0.731 45.725 45.100 -0.176 0.000 0.692 107 G HN 0.517 nan 8.290 nan 0.000 0.526 108 S N -1.384 114.160 115.700 -0.260 0.000 2.536 108 S HA 0.627 5.089 4.470 -0.014 0.000 0.298 108 S C -0.302 174.340 174.600 0.069 0.000 1.083 108 S CA -0.159 58.005 58.200 -0.060 0.000 0.995 108 S CB 2.430 65.582 63.200 -0.080 0.000 1.058 108 S HN 0.881 nan 8.310 nan 0.000 0.488 109 c N 3.788 122.472 118.600 0.141 0.000 2.298 109 c HA 0.616 5.178 4.570 -0.014 0.000 0.323 109 c C -1.212 172.973 174.090 0.159 0.000 1.284 109 c CA -0.708 55.785 56.329 0.273 0.000 1.577 109 c CB -1.253 41.418 42.510 0.269 0.000 2.249 109 c HN 0.874 nan 8.230 nan 0.000 0.497 110 Y N 6.735 127.110 120.300 0.125 0.000 2.404 110 Y HA 0.518 5.058 4.550 -0.017 0.000 0.344 110 Y C 0.608 176.709 175.900 0.334 0.000 0.970 110 Y CA -0.772 57.429 58.100 0.169 0.000 1.180 110 Y CB 0.474 38.899 38.460 -0.058 0.000 1.138 110 Y HN 0.427 nan 8.280 nan 0.000 0.510 111 I N 5.415 126.244 120.570 0.432 0.000 2.321 111 I HA 0.118 4.280 4.170 -0.014 0.000 0.291 111 I C -0.252 175.989 176.117 0.206 0.000 0.998 111 I CA -0.936 60.545 61.300 0.302 0.000 1.227 111 I CB 1.156 39.277 38.000 0.202 0.000 1.368 111 I HN 0.454 nan 8.210 nan 0.000 0.466 112 L N 8.153 129.309 121.223 -0.112 0.000 2.360 112 L HA 0.232 4.563 4.340 -0.014 0.000 0.276 112 L C -0.648 175.924 176.870 -0.496 0.000 1.121 112 L CA 0.401 54.828 54.840 -0.687 0.000 0.845 112 L CB 0.027 41.671 42.059 -0.692 0.000 1.143 112 L HN 0.378 nan 8.230 nan 0.000 0.452 113 H N 2.692 121.324 119.070 -0.730 0.000 2.718 113 H HA 0.281 4.829 4.556 -0.013 0.000 0.295 113 H C 0.997 175.926 175.328 -0.666 0.000 1.051 113 H CA 0.278 55.911 56.048 -0.691 0.000 1.260 113 H CB 1.238 30.331 29.762 -1.114 0.000 1.403 113 H HN 0.748 nan 8.280 nan 0.000 0.488 114 S N 1.136 116.617 115.700 -0.366 0.000 2.555 114 S HA -0.099 4.363 4.470 -0.014 0.000 0.230 114 S C 0.528 174.978 174.600 -0.250 0.000 0.978 114 S CA -0.125 57.890 58.200 -0.308 0.000 0.934 114 S CB -0.241 62.836 63.200 -0.204 0.000 0.766 114 S HN 0.692 nan 8.310 nan 0.000 0.533 115 D N 0.905 121.227 120.400 -0.130 0.000 2.351 115 D HA 0.052 4.683 4.640 -0.014 0.000 0.251 115 D C -0.838 175.514 176.300 0.087 0.000 1.137 115 D CA -0.485 53.538 54.000 0.037 0.000 0.879 115 D CB 0.306 41.183 40.800 0.128 0.000 1.181 115 D HN 0.294 nan 8.370 nan 0.000 0.448 116 Y N 1.148 121.528 120.300 0.135 0.000 2.442 116 Y HA 0.114 4.657 4.550 -0.013 0.000 0.330 116 Y C 1.094 177.135 175.900 0.234 0.000 1.129 116 Y CA 0.361 58.564 58.100 0.171 0.000 1.365 116 Y CB 0.736 39.257 38.460 0.102 0.000 1.233 116 Y HN 0.225 nan 8.280 nan 0.000 0.529 120 S N 1.184 116.520 115.700 -0.608 0.000 2.374 120 S HA -0.203 4.259 4.470 -0.014 0.000 0.227 120 S C 1.268 175.564 174.600 -0.506 0.000 1.037 120 S CA 1.906 59.783 58.200 -0.539 0.000 1.024 120 S CB -0.506 62.563 63.200 -0.219 0.000 0.861 120 S HN 0.532 nan 8.310 nan 0.000 0.456 121 D N 1.554 121.727 120.400 -0.379 0.000 2.144 121 D HA 0.030 4.661 4.640 -0.014 0.000 0.200 121 D C 2.189 178.223 176.300 -0.444 0.000 0.978 121 D CA 1.144 54.966 54.000 -0.297 0.000 0.833 121 D CB -0.397 40.312 40.800 -0.151 0.000 0.961 121 D HN 0.421 nan 8.370 nan 0.000 0.470 122 A N 1.445 123.872 122.820 -0.655 0.000 1.873 122 A HA -0.033 4.279 4.320 -0.014 0.000 0.215 122 A C 2.374 179.452 177.584 -0.844 0.000 1.186 122 A CA 2.117 53.509 52.037 -1.075 0.000 0.616 122 A CB -0.718 17.642 19.000 -1.067 0.000 0.823 122 A HN 0.227 nan 8.150 nan 0.000 0.442 123 A N -0.028 122.282 122.820 -0.850 0.000 1.883 123 A HA 0.086 4.398 4.320 -0.014 0.000 0.217 123 A C 2.531 179.871 177.584 -0.407 0.000 1.186 123 A CA 2.426 54.063 52.037 -0.665 0.000 0.624 123 A CB -1.122 17.330 19.000 -0.913 0.000 0.822 123 A HN 1.113 nan 8.150 nan 0.000 0.444 124 A N 0.009 122.605 122.820 -0.373 0.000 1.902 124 A HA -0.187 4.124 4.320 -0.014 0.000 0.217 124 A C 1.894 179.365 177.584 -0.188 0.000 1.181 124 A CA 1.880 53.777 52.037 -0.232 0.000 0.623 124 A CB -0.678 18.205 19.000 -0.195 0.000 0.818 124 A HN 0.552 nan 8.150 nan 0.000 0.443 125 N N 0.014 118.578 118.700 -0.226 0.000 2.104 125 N HA -0.152 4.579 4.740 -0.014 0.000 0.190 125 N C 1.635 177.073 175.510 -0.120 0.000 1.024 125 N CA 1.722 54.688 53.050 -0.140 0.000 0.853 125 N CB -0.957 37.455 38.487 -0.127 0.000 1.008 125 N HN 0.535 nan 8.380 nan 0.000 0.424 126 c N 0.051 118.546 118.600 -0.175 0.000 2.446 126 c HA -0.027 4.535 4.570 -0.014 0.000 0.277 126 c C 2.695 176.738 174.090 -0.078 0.000 1.275 126 c CA 0.831 57.093 56.329 -0.111 0.000 1.727 126 c CB -1.192 41.258 42.510 -0.100 0.000 2.010 126 c HN 0.503 nan 8.230 nan 0.000 0.486 127 T N 1.256 115.749 114.554 -0.101 0.000 2.759 127 T HA -0.142 4.199 4.350 -0.014 0.000 0.269 127 T C 2.057 176.727 174.700 -0.050 0.000 1.042 127 T CA 1.634 63.690 62.100 -0.074 0.000 1.140 127 T CB -0.366 68.449 68.868 -0.089 0.000 0.864 127 T HN 0.650 nan 8.240 nan 0.000 0.455 128 A N 1.462 124.252 122.820 -0.050 0.000 2.019 128 A HA -0.070 4.242 4.320 -0.014 0.000 0.219 128 A C 1.813 179.395 177.584 -0.004 0.000 1.164 128 A CA 1.074 53.096 52.037 -0.025 0.000 0.644 128 A CB -0.281 18.706 19.000 -0.021 0.000 0.805 128 A HN 0.566 nan 8.150 nan 0.000 0.449 129 E N 0.202 120.404 120.200 0.002 0.000 2.370 129 E HA 0.233 4.574 4.350 -0.014 0.000 0.194 129 E C -0.303 176.306 176.600 0.014 0.000 1.057 129 E CA 0.113 56.528 56.400 0.025 0.000 1.011 129 E CB -0.029 29.708 29.700 0.062 0.000 1.132 129 E HN 0.391 nan 8.360 nan 0.000 0.450 130 S N 0.244 115.942 115.700 -0.002 0.000 3.682 130 S HA -0.156 4.305 4.470 -0.014 0.000 0.354 130 S C -0.099 174.496 174.600 -0.010 0.000 1.034 130 S CA 0.778 58.974 58.200 -0.006 0.000 1.084 130 S CB -1.290 61.910 63.200 0.001 0.000 0.903 130 S HN 0.285 nan 8.310 nan 0.000 0.470 131 S N -0.212 115.477 115.700 -0.018 0.000 2.811 131 S HA 0.912 5.373 4.470 -0.014 0.000 0.311 131 S C 0.131 174.708 174.600 -0.038 0.000 1.152 131 S CA -0.333 57.852 58.200 -0.025 0.000 0.864 131 S CB 2.260 65.454 63.200 -0.010 0.000 1.226 131 S HN 0.684 nan 8.310 nan 0.000 0.541 132 T N -1.185 113.345 114.554 -0.039 0.000 2.865 132 T HA 0.731 5.073 4.350 -0.014 0.000 0.294 132 T C -0.704 173.995 174.700 -0.002 0.000 1.119 132 T CA -0.827 61.255 62.100 -0.030 0.000 1.007 132 T CB 0.333 69.186 68.868 -0.023 0.000 1.225 132 T HN 0.379 nan 8.240 nan 0.000 0.515 133 L N 1.203 122.449 121.223 0.038 0.000 2.456 133 L HA 0.464 4.796 4.340 -0.014 0.000 0.257 133 L C -2.145 174.797 176.870 0.120 0.000 1.162 133 L CA -2.338 52.578 54.840 0.127 0.000 0.808 133 L CB 0.513 42.686 42.059 0.190 0.000 1.136 133 L HN 0.492 nan 8.230 nan 0.000 0.466 134 P HA 0.065 nan 4.420 nan 0.000 0.272 134 P C -1.358 176.032 177.300 0.150 0.000 1.230 134 P CA -0.276 62.932 63.100 0.180 0.000 0.788 134 P CB 0.429 32.305 31.700 0.293 0.000 0.949 135 N N 1.592 120.366 118.700 0.123 0.000 2.419 135 N HA 0.079 4.811 4.740 -0.014 0.000 0.277 135 N C 0.929 176.485 175.510 0.076 0.000 1.006 135 N CA -0.441 52.663 53.050 0.091 0.000 0.923 135 N CB 1.323 39.851 38.487 0.067 0.000 1.140 135 N HN 0.428 nan 8.380 nan 0.000 0.488 136 K N 1.342 121.779 120.400 0.063 0.000 2.127 136 K HA -0.138 4.173 4.320 -0.014 0.000 0.208 136 K C 1.105 177.718 176.600 0.020 0.000 1.047 136 K CA 1.473 57.783 56.287 0.037 0.000 0.927 136 K CB 0.169 32.689 32.500 0.034 0.000 0.716 136 K HN 0.351 nan 8.250 nan 0.000 0.450 137 S N 1.005 116.722 115.700 0.028 0.000 2.428 137 S HA -0.078 4.384 4.470 -0.014 0.000 0.230 137 S C 1.078 175.697 174.600 0.032 0.000 1.014 137 S CA 1.101 59.315 58.200 0.023 0.000 0.957 137 S CB -0.082 63.132 63.200 0.024 0.000 0.784 137 S HN 0.390 nan 8.310 nan 0.000 0.499 138 D N 1.201 121.632 120.400 0.052 0.000 2.194 138 D HA 0.025 4.657 4.640 -0.014 0.000 0.204 138 D C 1.167 177.497 176.300 0.050 0.000 0.964 138 D CA 0.552 54.608 54.000 0.092 0.000 0.846 138 D CB -0.150 40.737 40.800 0.146 0.000 0.962 138 D HN 0.404 nan 8.370 nan 0.000 0.490 142 T N 0.515 114.981 114.554 -0.146 0.000 2.843 142 T HA 0.408 4.750 4.350 -0.014 0.000 0.302 142 T C 0.460 175.018 174.700 -0.237 0.000 1.232 142 T CA -0.369 61.571 62.100 -0.268 0.000 1.009 142 T CB 1.395 69.844 68.868 -0.699 0.000 1.254 142 T HN 0.318 nan 8.240 nan 0.000 0.504 143 W N 3.190 124.355 121.300 -0.225 0.000 2.611 143 W HA 0.064 4.715 4.660 -0.015 0.000 0.251 143 W C 0.840 177.286 176.519 -0.121 0.000 1.265 143 W CA 0.248 57.517 57.345 -0.127 0.000 1.295 143 W CB -1.034 28.382 29.460 -0.073 0.000 1.129 143 W HN 0.500 nan 8.180 nan 0.000 0.630 144 L N 0.760 121.413 121.223 -0.950 0.000 2.217 144 L HA -0.185 4.147 4.340 -0.014 0.000 0.211 144 L C 2.612 179.235 176.870 -0.412 0.000 1.107 144 L CA 0.683 54.948 54.840 -0.958 0.000 0.783 144 L CB -0.855 40.338 42.059 -1.443 0.000 0.919 144 L HN -0.117 nan 8.230 nan 0.000 0.442 145 I N 0.633 121.012 120.570 -0.318 0.000 2.315 145 I HA -0.344 3.818 4.170 -0.014 0.000 0.251 145 I C 1.981 178.042 176.117 -0.094 0.000 1.125 145 I CA 1.678 62.870 61.300 -0.181 0.000 1.392 145 I CB -0.420 37.500 38.000 -0.134 0.000 1.065 145 I HN 0.275 nan 8.210 nan 0.000 0.424 146 D N -0.815 119.553 120.400 -0.055 0.000 2.178 146 D HA -0.198 4.434 4.640 -0.014 0.000 0.202 146 D C 1.943 178.153 176.300 -0.151 0.000 0.974 146 D CA 1.501 55.438 54.000 -0.105 0.000 0.841 146 D CB -0.174 40.535 40.800 -0.152 0.000 0.953 146 D HN 0.444 nan 8.370 nan 0.000 0.478 147 Y N 0.550 120.797 120.300 -0.088 0.000 2.347 147 Y HA -0.063 4.480 4.550 -0.011 0.000 0.294 147 Y C 2.496 178.399 175.900 0.005 0.000 1.117 147 Y CA 0.338 58.423 58.100 -0.024 0.000 1.184 147 Y CB -0.364 38.041 38.460 -0.090 0.000 1.047 147 Y HN -0.131 nan 8.280 nan 0.000 0.546 148 V N -0.743 119.155 119.914 -0.026 0.000 3.235 148 V HA -0.007 4.104 4.120 -0.014 0.000 0.259 148 V C 0.545 176.675 176.094 0.061 0.000 1.133 148 V CA 0.050 62.345 62.300 -0.008 0.000 1.128 148 V CB -1.209 30.484 31.823 -0.216 0.000 0.757 148 V HN 0.350 nan 8.190 nan 0.000 0.469 149 E N 1.011 121.219 120.200 0.014 0.000 2.442 149 E HA 0.009 4.351 4.350 -0.014 0.000 0.262 149 E C 0.101 176.711 176.600 0.017 0.000 1.004 149 E CA 0.525 56.928 56.400 0.006 0.000 0.928 149 E CB 0.053 29.743 29.700 -0.018 0.000 0.937 149 E HN 0.382 nan 8.360 nan 0.000 0.446 150 D N -0.013 120.383 120.400 -0.008 0.000 3.006 150 D HA -0.156 4.475 4.640 -0.014 0.000 0.205 150 D C -0.158 176.084 176.300 -0.098 0.000 1.075 150 D CA 1.816 55.785 54.000 -0.052 0.000 1.000 150 D CB -1.550 39.228 40.800 -0.037 0.000 1.097 150 D HN 0.750 nan 8.370 nan 0.000 0.426 151 T N -3.228 111.321 114.554 -0.009 0.000 2.918 151 T HA 0.508 4.849 4.350 -0.014 0.000 0.286 151 T C 0.251 175.022 174.700 0.117 0.000 1.026 151 T CA -0.755 61.357 62.100 0.020 0.000 1.031 151 T CB 1.202 70.217 68.868 0.245 0.000 1.046 151 T HN 0.158 nan 8.240 nan 0.000 0.479 152 W N 1.215 122.672 121.300 0.261 0.000 2.385 152 W HA 0.404 5.055 4.660 -0.015 0.000 0.336 152 W C 1.198 177.871 176.519 0.257 0.000 1.351 152 W CA -0.525 56.986 57.345 0.276 0.000 1.295 152 W CB 0.277 29.939 29.460 0.337 0.000 1.239 152 W HN 1.065 nan 8.180 nan 0.000 0.565 153 G N 0.844 109.960 108.800 0.527 0.000 2.462 153 G HA2 0.281 4.232 3.960 -0.014 0.000 0.319 153 G HA3 0.281 4.232 3.960 -0.014 0.000 0.319 153 G C 0.728 175.831 174.900 0.337 0.000 1.171 153 G CA -0.283 45.011 45.100 0.325 0.000 0.920 153 G HN 0.541 nan 8.290 nan 0.000 0.499 154 S N -0.535 115.308 115.700 0.237 0.000 2.500 154 S HA -0.132 4.329 4.470 -0.014 0.000 0.239 154 S C 1.276 175.970 174.600 0.157 0.000 0.989 154 S CA 1.434 59.772 58.200 0.230 0.000 0.951 154 S CB -0.048 63.233 63.200 0.134 0.000 0.759 154 S HN 0.682 nan 8.310 nan 0.000 0.523 155 D N 0.319 120.739 120.400 0.033 0.000 2.325 155 D HA 0.221 4.853 4.640 -0.014 0.000 0.225 155 D C 1.317 177.406 176.300 -0.352 0.000 1.096 155 D CA 0.485 54.430 54.000 -0.092 0.000 0.844 155 D CB -0.491 40.283 40.800 -0.044 0.000 0.925 155 D HN 0.535 nan 8.370 nan 0.000 0.513 156 G N 0.170 108.482 108.800 -0.814 0.000 2.176 156 G HA2 -0.253 3.698 3.960 -0.014 0.000 0.253 156 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.253 156 G C 0.019 174.596 174.900 -0.539 0.000 0.979 156 G CA -0.096 44.067 45.100 -1.562 0.000 0.641 156 G HN 0.447 nan 8.290 nan 0.000 0.530 157 N N 0.585 119.237 118.700 -0.080 0.000 2.328 157 N HA 0.576 5.308 4.740 -0.014 0.000 0.299 157 N C -3.009 172.691 175.510 0.316 0.000 1.179 157 N CA -1.428 51.731 53.050 0.182 0.000 0.793 157 N CB 2.154 40.678 38.487 0.062 0.000 1.366 157 N HN -0.037 nan 8.380 nan 0.000 0.493 158 P HA 0.201 nan 4.420 nan 0.000 0.272 158 P C -0.137 177.208 177.300 0.074 0.000 1.223 158 P CA -0.225 62.904 63.100 0.049 0.000 0.784 158 P CB 0.754 32.387 31.700 -0.112 0.000 0.923 159 I N 1.869 122.483 120.570 0.073 0.000 2.474 159 I HA 0.210 4.371 4.170 -0.014 0.000 0.287 159 I C 0.964 177.091 176.117 0.017 0.000 1.048 159 I CA 0.455 61.788 61.300 0.054 0.000 1.383 159 I CB 0.213 38.249 38.000 0.059 0.000 1.412 159 I HN 0.422 nan 8.210 nan 0.000 0.531 160 T N 2.241 116.800 114.554 0.008 0.000 2.906 160 T HA 0.421 4.762 4.350 -0.014 0.000 0.295 160 T C 0.712 175.404 174.700 -0.012 0.000 1.075 160 T CA -0.915 61.182 62.100 -0.005 0.000 1.005 160 T CB 2.413 71.280 68.868 -0.002 0.000 1.136 160 T HN 0.501 nan 8.240 nan 0.000 0.498 161 K N 0.043 120.432 120.400 -0.017 0.000 2.147 161 K HA -0.019 4.292 4.320 -0.014 0.000 0.205 161 K C 1.455 178.046 176.600 -0.014 0.000 1.049 161 K CA 1.066 57.341 56.287 -0.021 0.000 0.936 161 K CB -0.176 32.311 32.500 -0.021 0.000 0.722 161 K HN 0.702 nan 8.250 nan 0.000 0.446 162 T N -0.473 114.075 114.554 -0.009 0.000 2.771 162 T HA 0.069 4.411 4.350 -0.014 0.000 0.290 162 T C 0.156 174.854 174.700 -0.003 0.000 1.005 162 T CA -0.181 61.916 62.100 -0.006 0.000 0.944 162 T CB 0.957 69.822 68.868 -0.004 0.000 1.147 162 T HN -0.040 nan 8.240 nan 0.000 0.534 163 T N 2.019 116.572 114.554 -0.001 0.000 3.438 163 T HA 0.353 4.695 4.350 -0.014 0.000 0.244 163 T C 0.353 175.054 174.700 0.001 0.000 1.269 163 T CA -0.430 61.670 62.100 0.000 0.000 1.371 163 T CB 0.109 68.977 68.868 0.000 0.000 1.002 163 T HN 0.575 nan 8.240 nan 0.000 0.637 164 S N 1.472 117.173 115.700 0.002 0.000 2.731 164 S HA 0.078 4.539 4.470 -0.014 0.000 0.249 164 S C 0.293 174.894 174.600 0.002 0.000 1.390 164 S CA -0.026 58.175 58.200 0.002 0.000 0.964 164 S CB 0.450 63.653 63.200 0.004 0.000 0.965 164 S HN 0.640 nan 8.310 nan 0.000 0.579 170 D N 3.412 123.829 120.400 0.029 0.000 2.349 170 D HA 0.189 4.821 4.640 -0.014 0.000 0.266 170 D C 1.185 177.522 176.300 0.062 0.000 1.293 170 D CA 0.413 54.436 54.000 0.038 0.000 0.926 170 D CB 0.836 41.655 40.800 0.032 0.000 1.090 170 D HN 0.687 nan 8.370 nan 0.000 0.502 171 V N 1.379 121.346 119.914 0.087 0.000 3.346 171 V HA 0.070 4.182 4.120 -0.014 0.000 0.309 171 V C 1.657 177.880 176.094 0.215 0.000 1.457 171 V CA 0.500 62.895 62.300 0.159 0.000 1.069 171 V CB -0.096 31.848 31.823 0.201 0.000 0.944 171 V HN 0.438 nan 8.190 nan 0.000 0.449 172 S N 0.007 115.780 115.700 0.122 0.000 2.447 172 S HA -0.068 4.393 4.470 -0.014 0.000 0.233 172 S C 1.588 176.262 174.600 0.124 0.000 1.006 172 S CA 0.946 59.204 58.200 0.097 0.000 0.957 172 S CB -0.364 62.861 63.200 0.042 0.000 0.773 172 S HN 0.580 nan 8.310 nan 0.000 0.507 173 Q N 1.196 121.072 119.800 0.126 0.000 2.246 173 Q HA 0.338 4.670 4.340 -0.014 0.000 0.202 173 Q C -0.182 175.910 176.000 0.152 0.000 0.883 173 Q CA 0.219 56.091 55.803 0.115 0.000 0.952 173 Q CB 0.237 29.020 28.738 0.075 0.000 1.078 173 Q HN 0.763 nan 8.270 nan 0.000 0.493 174 E N 0.407 120.747 120.200 0.234 0.000 2.250 174 E HA 0.469 4.810 4.350 -0.014 0.000 0.265 174 E C -0.272 176.559 176.600 0.385 0.000 1.033 174 E CA -0.798 55.749 56.400 0.245 0.000 0.888 174 E CB 2.036 31.855 29.700 0.199 0.000 1.151 174 E HN -0.084 nan 8.360 nan 0.000 0.412 175 V N -1.037 119.047 119.914 0.283 0.000 2.735 175 V HA 0.754 4.865 4.120 -0.014 0.000 0.310 175 V C -0.552 175.717 176.094 0.292 0.000 1.061 175 V CA -0.880 61.650 62.300 0.383 0.000 0.913 175 V CB 1.653 33.660 31.823 0.307 0.000 1.005 175 V HN 0.660 nan 8.190 nan 0.000 0.428 176 R N 1.822 122.459 120.500 0.227 0.000 2.752 176 R HA 0.575 4.906 4.340 -0.014 0.000 0.271 176 R C -0.951 175.307 176.300 -0.070 0.000 1.026 176 R CA -1.059 54.993 56.100 -0.080 0.000 0.901 176 R CB 2.453 32.302 30.300 -0.752 0.000 1.243 176 R HN 0.786 nan 8.270 nan 0.000 0.463 177 K N 0.498 120.730 120.400 -0.280 0.000 2.155 177 K HA 0.365 4.676 4.320 -0.014 0.000 0.237 177 K C -0.860 175.802 176.600 0.102 0.000 1.040 177 K CA -0.236 55.919 56.287 -0.220 0.000 0.912 177 K CB 0.483 32.724 32.500 -0.432 0.000 1.137 177 K HN 0.525 nan 8.250 nan 0.000 0.498 178 Y N -2.612 117.671 120.300 -0.029 0.000 2.641 178 Y HA 0.503 5.045 4.550 -0.013 0.000 0.333 178 Y C -1.581 174.348 175.900 0.049 0.000 1.174 178 Y CA -1.455 56.724 58.100 0.133 0.000 1.057 178 Y CB 0.706 39.316 38.460 0.249 0.000 1.322 178 Y HN 0.282 nan 8.280 nan 0.000 0.457 179 F N 1.135 121.216 119.950 0.218 0.000 2.458 179 F HA 0.647 5.164 4.527 -0.017 0.000 0.336 179 F C -0.421 175.485 175.800 0.178 0.000 1.114 179 F CA -0.722 57.385 58.000 0.179 0.000 0.987 179 F CB 1.609 40.755 39.000 0.243 0.000 1.130 179 F HN 0.644 nan 8.300 nan 0.000 0.458 180 c N 3.808 122.579 118.600 0.285 0.000 2.295 180 c HA 0.690 5.252 4.570 -0.014 0.000 0.331 180 c C -0.053 174.077 174.090 0.067 0.000 1.280 180 c CA -0.944 55.464 56.329 0.131 0.000 1.746 180 c CB 0.365 42.894 42.510 0.031 0.000 2.328 180 c HN 0.485 nan 8.230 nan 0.000 0.521 181 V N 3.999 123.867 119.914 -0.077 0.000 2.532 181 V HA 0.616 4.728 4.120 -0.014 0.000 0.295 181 V C -0.078 175.923 176.094 -0.154 0.000 1.041 181 V CA -0.529 61.601 62.300 -0.283 0.000 0.926 181 V CB 1.527 33.016 31.823 -0.557 0.000 0.992 181 V HN 0.849 nan 8.190 nan 0.000 0.457 182 K N 1.702 122.025 120.400 -0.129 0.000 2.525 182 K HA 0.529 4.840 4.320 -0.014 0.000 0.254 182 K C -0.331 176.253 176.600 -0.027 0.000 0.934 182 K CA -0.499 55.758 56.287 -0.050 0.000 0.802 182 K CB 2.272 34.773 32.500 0.002 0.000 1.295 182 K HN 0.788 nan 8.250 nan 0.000 0.433 185 N N 0.000 118.747 118.700 0.079 0.000 1.763 185 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 185 N CA 0.000 53.079 53.050 0.048 0.000 0.885 185 N CB 0.000 38.516 38.487 0.048 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667