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 1l5e_1_B DATA FIRST_RESID 102 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.841 176.870 -0.048 0.000 1.165 102 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 102 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 103 G N -0.072 108.709 108.800 -0.033 0.000 2.561 103 G HA2 -0.263 nan 3.960 nan 0.000 0.289 103 G HA3 -0.263 nan 3.960 nan 0.000 0.289 103 G C -0.513 174.432 174.900 0.075 0.000 1.169 103 G CA -0.102 45.018 45.100 0.033 0.000 0.980 103 G HN 0.350 8.613 8.290 -0.045 0.000 0.550 104 K N -1.207 119.241 120.400 0.079 0.000 3.281 104 K HA -0.301 nan 4.320 nan 0.000 0.295 104 K C 0.985 177.574 176.600 -0.018 0.000 1.233 104 K CA 0.333 56.623 56.287 0.005 0.000 0.866 104 K CB -0.999 31.497 32.500 -0.006 0.000 1.265 104 K HN 0.453 8.762 8.250 0.098 0.000 0.482 105 F N -0.622 119.341 119.950 0.021 0.000 2.154 105 F HA -0.316 nan 4.527 nan 0.000 0.301 105 F C 0.989 176.813 175.800 0.040 0.000 1.087 105 F CA 1.825 59.842 58.000 0.028 0.000 1.274 105 F CB -1.510 37.507 39.000 0.028 0.000 1.009 105 F HN -0.307 8.201 8.300 0.417 0.043 0.485 106 S N -0.006 114.901 115.700 -1.323 0.000 2.419 106 S HA -0.327 nan 4.470 nan 0.000 0.235 106 S C 2.820 177.242 174.600 -0.297 0.000 1.019 106 S CA 2.505 60.170 58.200 -0.892 0.000 0.982 106 S CB -1.216 61.505 63.200 -0.798 0.000 0.789 106 S HN 0.015 7.136 8.310 -1.982 0.000 0.490 107 Q N 1.550 121.232 119.800 -0.197 0.000 2.224 107 Q HA -0.069 nan 4.340 nan 0.000 0.203 107 Q C 1.706 177.702 176.000 -0.006 0.000 0.970 107 Q CA 2.026 57.784 55.803 -0.075 0.000 0.865 107 Q CB 0.209 28.915 28.738 -0.053 0.000 0.922 107 Q HN -0.131 7.967 8.270 -0.212 0.045 0.445 108 T N -7.599 106.969 114.554 0.025 0.000 3.339 108 T HA 0.325 nan 4.350 nan 0.000 0.292 108 T C -1.682 173.122 174.700 0.173 0.000 1.012 108 T CA -0.866 61.289 62.100 0.092 0.000 0.937 108 T CB -0.142 68.769 68.868 0.070 0.000 1.164 108 T HN -0.148 8.052 8.240 0.003 0.041 0.509 109 c N 0.601 119.306 118.600 0.174 0.000 3.044 109 c HA 0.931 nan 4.570 nan 0.000 0.315 109 c C -1.946 172.300 174.090 0.261 0.000 1.320 109 c CA -1.390 55.077 56.329 0.230 0.000 1.582 109 c CB 3.803 46.470 42.510 0.260 0.000 2.039 109 c HN -0.593 7.698 8.230 0.101 0.000 0.466 110 Y N -1.664 118.697 120.300 0.102 0.000 2.670 110 Y HA 0.258 nan 4.550 nan 0.000 0.334 110 Y C -2.138 173.790 175.900 0.047 0.000 1.185 110 Y CA -1.811 56.319 58.100 0.051 0.000 1.053 110 Y CB 1.085 39.550 38.460 0.007 0.000 1.298 110 Y HN 0.882 9.096 8.280 -0.110 0.000 0.459 111 N N -2.998 115.788 118.700 0.143 0.000 2.735 111 N HA -0.355 nan 4.740 nan 0.000 0.248 111 N C -1.378 174.123 175.510 -0.015 0.000 1.083 111 N CA 0.825 53.892 53.050 0.028 0.000 0.703 111 N CB -1.565 36.861 38.487 -0.102 0.000 1.005 111 N HN 0.336 8.899 8.380 0.304 0.000 0.550 112 S N -2.450 113.283 115.700 0.055 0.000 2.580 112 S HA 0.274 nan 4.470 nan 0.000 0.274 112 S C -1.127 173.508 174.600 0.059 0.000 1.329 112 S CA 0.310 58.560 58.200 0.085 0.000 1.036 112 S CB 1.507 64.835 63.200 0.213 0.000 0.919 112 S HN -0.236 8.111 8.310 0.095 0.020 0.515 113 A N 3.573 126.415 122.820 0.037 0.000 2.604 113 A HA 0.391 nan 4.320 nan 0.000 0.295 113 A C -2.864 174.725 177.584 0.007 0.000 1.067 113 A CA 0.071 52.121 52.037 0.022 0.000 0.683 113 A CB 2.339 21.343 19.000 0.007 0.000 1.281 113 A HN 0.778 8.939 8.150 0.019 0.000 0.407 114 I N -0.094 120.480 120.570 0.006 0.000 2.436 114 I HA 0.700 nan 4.170 nan 0.000 0.289 114 I C -1.289 174.822 176.117 -0.010 0.000 1.010 114 I CA -1.254 60.042 61.300 -0.006 0.000 1.098 114 I CB 2.165 40.163 38.000 -0.002 0.000 1.266 114 I HN 0.103 8.320 8.210 0.012 0.000 0.434 115 Q N 8.681 128.470 119.800 -0.017 0.000 2.294 115 Q HA 0.354 nan 4.340 nan 0.000 0.264 115 Q C -0.185 175.803 176.000 -0.020 0.000 0.992 115 Q CA -1.278 54.515 55.803 -0.016 0.000 0.747 115 Q CB 1.894 30.623 28.738 -0.015 0.000 1.262 115 Q HN 0.301 8.557 8.270 -0.023 0.000 0.452 116 G N 6.250 115.039 108.800 -0.018 0.000 2.574 116 G HA2 -0.352 nan 3.960 nan 0.000 0.301 116 G HA3 -0.352 nan 3.960 nan 0.000 0.301 116 G C -0.266 174.616 174.900 -0.029 0.000 1.166 116 G CA 1.107 46.194 45.100 -0.021 0.000 0.971 116 G HN 0.226 8.506 8.290 -0.015 0.000 0.542 117 S N 3.055 118.736 115.700 -0.032 0.000 2.539 117 S HA 0.189 nan 4.470 nan 0.000 0.221 117 S C -0.318 174.256 174.600 -0.043 0.000 0.987 117 S CA -0.082 58.094 58.200 -0.041 0.000 0.929 117 S CB 0.844 64.019 63.200 -0.042 0.000 0.832 117 S HN 0.321 8.613 8.310 -0.029 0.000 0.492 118 V N 3.520 123.410 119.914 -0.039 0.000 2.407 118 V HA 0.688 nan 4.120 nan 0.000 0.278 118 V C -1.744 174.320 176.094 -0.050 0.000 1.037 118 V CA -0.553 61.720 62.300 -0.045 0.000 0.900 118 V CB 0.539 32.339 31.823 -0.040 0.000 0.983 118 V HN -0.170 7.960 8.190 -0.034 0.040 0.459 119 L N 9.287 130.468 121.223 -0.070 0.000 2.295 119 L HA 0.738 nan 4.340 nan 0.000 0.285 119 L C -1.769 175.043 176.870 -0.096 0.000 1.035 119 L CA -1.061 53.726 54.840 -0.088 0.000 0.806 119 L CB 2.829 44.800 42.059 -0.148 0.000 1.214 119 L HN 0.531 8.715 8.230 -0.076 0.000 0.426 120 T N 9.185 123.696 114.554 -0.071 0.000 2.876 120 T HA 0.606 nan 4.350 nan 0.000 0.289 120 T C -2.382 172.284 174.700 -0.057 0.000 1.014 120 T CA -0.836 61.223 62.100 -0.067 0.000 0.986 120 T CB 2.818 71.656 68.868 -0.049 0.000 1.021 120 T HN 0.648 8.858 8.240 -0.049 0.000 0.458 121 S N 3.561 119.222 115.700 -0.065 0.000 2.565 121 S HA 0.641 nan 4.470 nan 0.000 0.269 121 S C -2.084 172.457 174.600 -0.098 0.000 1.153 121 S CA -0.110 58.060 58.200 -0.050 0.000 0.835 121 S CB 3.243 66.478 63.200 0.057 0.000 1.122 121 S HN 0.287 8.554 8.310 -0.072 0.000 0.462 122 T N 5.960 120.380 114.554 -0.223 0.000 2.756 122 T HA 0.646 nan 4.350 nan 0.000 0.290 122 T C -1.100 173.532 174.700 -0.113 0.000 0.985 122 T CA -0.357 61.571 62.100 -0.287 0.000 0.955 122 T CB 0.453 68.891 68.868 -0.717 0.000 0.930 122 T HN -0.067 8.000 8.240 -0.288 0.000 0.451 123 c N 6.868 125.519 118.600 0.086 0.000 2.529 123 c HA 0.716 nan 4.570 nan 0.000 0.329 123 c C -0.812 173.411 174.090 0.222 0.000 1.194 123 c CA -1.796 54.646 56.329 0.189 0.000 1.779 123 c CB 3.029 45.617 42.510 0.130 0.000 2.322 123 c HN 1.193 9.364 8.230 0.077 0.105 0.500 124 E N 2.013 122.306 120.200 0.155 0.000 2.360 124 E HA 0.029 nan 4.350 nan 0.000 0.269 124 E C -0.631 175.914 176.600 -0.091 0.000 1.022 124 E CA 0.747 57.078 56.400 -0.114 0.000 0.887 124 E CB 0.868 30.508 29.700 -0.100 0.000 0.990 124 E HN 0.321 8.798 8.360 0.195 0.000 0.426 125 R N 3.716 124.121 120.500 -0.158 0.000 2.549 125 R HA 0.244 nan 4.340 nan 0.000 0.267 125 R C 1.872 178.121 176.300 -0.086 0.000 1.045 125 R CA -0.575 55.474 56.100 -0.085 0.000 1.115 125 R CB 0.530 30.787 30.300 -0.072 0.000 1.121 125 R HN 0.223 8.333 8.270 -0.268 0.000 0.543 126 T N 2.518 117.041 114.554 -0.051 0.000 2.652 126 T HA -0.187 nan 4.350 nan 0.000 0.267 126 T C 0.934 175.604 174.700 -0.050 0.000 1.039 126 T CA 2.648 64.723 62.100 -0.042 0.000 1.153 126 T CB -0.207 68.645 68.868 -0.026 0.000 0.863 126 T HN 0.240 8.457 8.240 -0.037 0.000 0.428 127 N N 1.211 119.883 118.700 -0.046 0.000 2.567 127 N HA -0.066 nan 4.740 nan 0.000 0.195 127 N C -0.901 174.573 175.510 -0.059 0.000 1.242 127 N CA -0.092 52.933 53.050 -0.042 0.000 0.884 127 N CB 0.158 38.627 38.487 -0.029 0.000 1.007 127 N HN 0.086 8.441 8.380 -0.041 0.000 0.450 128 G N -2.728 106.015 108.800 -0.096 0.000 2.707 128 G HA2 -0.276 nan 3.960 nan 0.000 0.686 128 G HA3 -0.276 nan 3.960 nan 0.000 0.686 128 G C -1.355 173.437 174.900 -0.181 0.000 1.315 128 G CA -0.913 44.102 45.100 -0.142 0.000 0.832 128 G HN -0.446 7.587 8.290 -0.099 0.197 0.573 129 G N -1.872 106.761 108.800 -0.277 0.000 2.757 129 G HA2 -0.312 nan 3.960 nan 0.000 0.638 129 G HA3 -0.312 nan 3.960 nan 0.000 0.638 129 G C -2.709 171.923 174.900 -0.447 0.000 1.344 129 G CA -0.373 44.609 45.100 -0.197 0.000 0.855 129 G HN -0.006 8.129 8.290 -0.259 0.000 0.537 130 Y N -1.658 118.677 120.300 0.058 0.000 2.634 130 Y HA 0.695 nan 4.550 nan 0.000 0.340 130 Y C -0.807 175.109 175.900 0.027 0.000 1.058 130 Y CA -1.549 56.586 58.100 0.059 0.000 1.081 130 Y CB 3.167 41.688 38.460 0.103 0.000 1.295 130 Y HN -0.167 8.309 8.280 0.328 0.000 0.487 131 N N -1.808 117.000 118.700 0.180 0.000 2.324 131 N HA 0.335 nan 4.740 nan 0.000 0.285 131 N C -2.275 173.262 175.510 0.044 0.000 1.076 131 N CA -0.173 52.927 53.050 0.084 0.000 0.864 131 N CB 2.992 41.506 38.487 0.045 0.000 1.632 131 N HN 0.204 8.712 8.380 0.214 0.000 0.478 132 T N 5.128 119.687 114.554 0.008 0.000 2.795 132 T HA 0.541 nan 4.350 nan 0.000 0.282 132 T C -1.186 173.498 174.700 -0.026 0.000 0.980 132 T CA -0.289 61.792 62.100 -0.031 0.000 1.012 132 T CB 0.614 69.453 68.868 -0.048 0.000 0.936 132 T HN -0.015 8.234 8.240 0.014 0.000 0.457 133 S N 5.192 120.869 115.700 -0.038 0.000 2.638 133 S HA 0.452 nan 4.470 nan 0.000 0.274 133 S C -2.135 172.431 174.600 -0.057 0.000 1.157 133 S CA -0.717 57.459 58.200 -0.040 0.000 0.826 133 S CB 2.484 65.664 63.200 -0.034 0.000 1.139 133 S HN 0.288 8.569 8.310 -0.049 0.000 0.474 134 S N -0.225 115.440 115.700 -0.058 0.000 2.599 134 S HA 0.847 nan 4.470 nan 0.000 0.287 134 S C -1.673 172.883 174.600 -0.073 0.000 1.105 134 S CA -0.686 57.473 58.200 -0.068 0.000 0.899 134 S CB 2.674 65.842 63.200 -0.053 0.000 1.100 134 S HN 0.221 8.501 8.310 -0.049 0.000 0.482 135 I N 1.754 122.274 120.570 -0.083 0.000 2.610 135 I HA 0.292 nan 4.170 nan 0.000 0.289 135 I C -2.647 173.431 176.117 -0.064 0.000 1.163 135 I CA -0.186 61.068 61.300 -0.076 0.000 1.044 135 I CB 3.367 41.310 38.000 -0.094 0.000 1.251 135 I HN 0.499 8.658 8.210 -0.086 0.000 0.424 136 D N 8.628 128.996 120.400 -0.052 0.000 2.339 136 D HA 0.187 nan 4.640 nan 0.000 0.241 136 D C 0.484 176.762 176.300 -0.036 0.000 1.183 136 D CA -0.287 53.686 54.000 -0.045 0.000 0.859 136 D CB -0.073 40.700 40.800 -0.045 0.000 1.067 136 D HN 0.151 8.489 8.370 -0.052 0.000 0.484 137 L N 5.096 126.297 121.223 -0.036 0.000 2.313 137 L HA -0.199 nan 4.340 nan 0.000 0.214 137 L C 2.106 178.957 176.870 -0.032 0.000 1.119 137 L CA 1.601 56.427 54.840 -0.023 0.000 0.809 137 L CB -0.052 41.980 42.059 -0.045 0.000 0.933 137 L HN 0.863 9.067 8.230 -0.044 0.000 0.449 138 N N 1.484 120.158 118.700 -0.043 0.000 2.111 138 N HA -0.382 nan 4.740 nan 0.000 0.197 138 N C 1.155 176.638 175.510 -0.046 0.000 1.011 138 N CA 2.984 56.004 53.050 -0.051 0.000 0.880 138 N CB -0.409 38.049 38.487 -0.049 0.000 1.031 138 N HN 0.016 8.586 8.380 -0.043 -0.216 0.444 139 S N -4.748 110.934 115.700 -0.029 0.000 2.561 139 S HA -0.017 nan 4.470 nan 0.000 0.225 139 S C 0.705 175.321 174.600 0.026 0.000 0.977 139 S CA 1.306 59.501 58.200 -0.009 0.000 0.926 139 S CB 0.176 63.362 63.200 -0.023 0.000 0.769 139 S HN 0.170 8.460 8.310 -0.031 0.001 0.533 140 V N -1.659 118.281 119.914 0.042 0.000 2.521 140 V HA 0.133 nan 4.120 nan 0.000 0.239 140 V C -0.572 175.578 176.094 0.094 0.000 1.053 140 V CA 1.637 64.011 62.300 0.125 0.000 1.073 140 V CB 0.902 32.878 31.823 0.255 0.000 0.746 140 V HN -0.059 7.923 8.190 0.015 0.217 0.476 141 I N -0.801 119.754 120.570 -0.025 0.000 2.359 141 I HA 0.154 nan 4.170 nan 0.000 0.294 141 I C -0.954 175.103 176.117 -0.100 0.000 0.987 141 I CA -0.147 61.066 61.300 -0.145 0.000 1.225 141 I CB 1.510 39.329 38.000 -0.303 0.000 1.366 141 I HN -0.235 7.953 8.210 -0.037 0.000 0.466 142 E N 6.434 126.578 120.200 -0.093 0.000 2.336 142 E HA 0.340 nan 4.350 nan 0.000 0.267 142 E C -1.996 174.560 176.600 -0.074 0.000 0.906 142 E CA -2.597 53.760 56.400 -0.072 0.000 0.781 142 E CB 2.943 32.615 29.700 -0.046 0.000 1.261 142 E HN 0.759 9.045 8.360 -0.122 0.000 0.436 143 N N 1.126 119.793 118.700 -0.056 0.000 2.420 143 N HA 0.266 nan 4.740 nan 0.000 0.249 143 N C -0.825 174.670 175.510 -0.026 0.000 1.033 143 N CA -0.456 52.568 53.050 -0.044 0.000 0.944 143 N CB 0.154 38.621 38.487 -0.034 0.000 1.113 143 N HN 0.228 8.577 8.380 -0.051 0.000 0.502 144 V N 8.718 128.618 119.914 -0.025 0.000 2.293 144 V HA 0.099 nan 4.120 nan 0.000 0.275 144 V C -0.159 175.930 176.094 -0.008 0.000 1.021 144 V CA -1.239 61.054 62.300 -0.011 0.000 0.815 144 V CB -0.146 31.673 31.823 -0.007 0.000 1.025 144 V HN 0.523 8.692 8.190 -0.035 0.000 0.448 145 D N 9.061 129.460 120.400 -0.003 0.000 2.708 145 D HA -0.367 nan 4.640 nan 0.000 0.236 145 D C 0.436 176.733 176.300 -0.006 0.000 1.146 145 D CA 0.497 54.496 54.000 -0.001 0.000 0.662 145 D CB -0.775 40.026 40.800 0.001 0.000 1.059 145 D HN 0.791 9.161 8.370 0.001 0.000 0.428 146 G N -5.053 103.741 108.800 -0.010 0.000 2.176 146 G HA2 -0.474 nan 3.960 nan 0.000 0.253 146 G HA3 -0.474 nan 3.960 nan 0.000 0.253 146 G C -1.378 173.508 174.900 -0.023 0.000 0.979 146 G CA 0.099 45.190 45.100 -0.015 0.000 0.641 146 G HN 0.167 8.732 8.290 -0.012 -0.282 0.530 147 S N 0.631 116.314 115.700 -0.027 0.000 2.473 147 S HA 0.374 nan 4.470 nan 0.000 0.307 147 S C -1.053 173.511 174.600 -0.060 0.000 1.094 147 S CA -1.208 56.969 58.200 -0.038 0.000 1.070 147 S CB 0.997 64.182 63.200 -0.026 0.000 1.019 147 S HN -0.495 7.633 8.310 -0.023 0.168 0.480 148 L N 5.735 126.904 121.223 -0.089 0.000 2.360 148 L HA 0.316 nan 4.340 nan 0.000 0.276 148 L C -0.449 176.315 176.870 -0.176 0.000 1.121 148 L CA 0.394 55.148 54.840 -0.144 0.000 0.845 148 L CB 0.134 42.082 42.059 -0.186 0.000 1.143 148 L HN 0.517 8.697 8.230 -0.083 0.000 0.452 149 K N 2.487 122.786 120.400 -0.169 0.000 2.426 149 K HA 0.351 nan 4.320 nan 0.000 0.251 149 K C -1.522 175.000 176.600 -0.130 0.000 0.941 149 K CA -2.806 53.406 56.287 -0.126 0.000 0.808 149 K CB 2.992 35.480 32.500 -0.020 0.000 1.265 149 K HN 0.703 8.864 8.250 -0.149 0.000 0.432 150 W N 1.000 122.299 121.300 -0.000 0.000 2.253 150 W HA 0.015 nan 4.660 nan 0.000 0.322 150 W C -0.153 176.364 176.519 -0.004 0.000 1.342 150 W CA 0.738 58.082 57.345 -0.002 0.000 1.218 150 W CB 0.597 30.058 29.460 0.003 0.000 1.205 150 W HN 0.207 8.455 8.180 0.115 0.000 0.551 151 Q N 5.818 125.789 119.800 0.285 0.000 3.304 151 Q HA 0.545 nan 4.340 nan 0.000 0.269 151 Q C -2.052 174.042 176.000 0.157 0.000 1.025 151 Q CA -1.921 53.976 55.803 0.157 0.000 0.836 151 Q CB 1.407 30.204 28.738 0.098 0.000 1.831 151 Q HN 0.271 8.741 8.270 0.334 0.000 0.455 152 P HA 0.100 nan 4.420 nan 0.000 0.278 152 P C -1.985 175.376 177.300 0.102 0.000 1.258 152 P CA -0.594 62.557 63.100 0.086 0.000 0.811 152 P CB 1.829 33.568 31.700 0.065 0.000 1.063 153 S N -1.803 113.946 115.700 0.082 0.000 2.607 153 S HA -0.165 nan 4.470 nan 0.000 0.224 153 S C -1.100 173.510 174.600 0.017 0.000 0.969 153 S CA 1.132 59.372 58.200 0.067 0.000 0.927 153 S CB 0.083 63.319 63.200 0.059 0.000 0.772 153 S HN 0.359 8.706 8.310 0.062 0.000 0.533 154 N N -2.340 116.372 118.700 0.020 0.000 3.501 154 N HA -0.081 nan 4.740 nan 0.000 0.275 154 N C -1.948 173.600 175.510 0.064 0.000 1.320 154 N CA -0.192 52.837 53.050 -0.036 0.000 0.776 154 N CB 0.148 38.553 38.487 -0.137 0.000 1.623 154 N HN -0.800 7.516 8.380 0.055 0.097 0.377 155 F N -6.236 113.714 119.950 0.000 0.000 2.817 155 F HA 0.447 nan 4.527 nan 0.000 0.333 155 F C -0.480 175.330 175.800 0.016 0.000 1.085 155 F CA -0.226 57.776 58.000 0.003 0.000 1.170 155 F CB 1.007 40.009 39.000 0.003 0.000 1.066 155 F HN -0.032 7.956 8.300 -0.520 0.000 0.564 156 I N -2.969 117.319 120.570 -0.469 0.000 3.001 156 I HA -0.102 nan 4.170 nan 0.000 0.268 156 I C 0.711 176.784 176.117 -0.073 0.000 1.267 156 I CA 2.172 63.301 61.300 -0.285 0.000 1.472 156 I CB -0.880 36.891 38.000 -0.382 0.000 1.089 156 I HN -0.483 7.412 8.210 -0.597 -0.043 0.468 157 E N 1.477 121.650 120.200 -0.046 0.000 2.230 157 E HA -0.050 nan 4.350 nan 0.000 0.192 157 E C 1.033 177.658 176.600 0.042 0.000 0.987 157 E CA 1.355 57.752 56.400 -0.004 0.000 0.841 157 E CB 0.393 30.083 29.700 -0.016 0.000 0.783 157 E HN 0.190 8.840 8.360 -0.071 -0.333 0.481 158 T N -7.338 107.251 114.554 0.058 0.000 3.040 158 T HA 0.293 nan 4.350 nan 0.000 0.266 158 T C -0.897 173.857 174.700 0.092 0.000 1.005 158 T CA -0.444 61.678 62.100 0.036 0.000 0.906 158 T CB 0.687 69.542 68.868 -0.023 0.000 1.082 158 T HN -0.460 7.695 8.240 0.071 0.128 0.531 159 c N 1.663 120.390 118.600 0.212 0.000 2.707 159 c HA 0.823 nan 4.570 nan 0.000 0.313 159 c C -1.084 173.187 174.090 0.302 0.000 1.209 159 c CA -0.999 55.518 56.329 0.314 0.000 1.635 159 c CB 3.001 45.717 42.510 0.344 0.000 2.206 159 c HN -0.422 7.917 8.230 0.181 0.000 0.485 160 R N -0.059 120.621 120.500 0.300 0.000 2.869 160 R HA 0.271 nan 4.340 nan 0.000 0.263 160 R C -1.523 174.834 176.300 0.095 0.000 1.066 160 R CA -1.477 54.706 56.100 0.139 0.000 0.960 160 R CB 2.604 32.913 30.300 0.015 0.000 1.221 160 R HN 0.961 9.458 8.270 0.378 0.000 0.474 161 N N -0.622 118.104 118.700 0.042 0.000 2.714 161 N HA -0.270 nan 4.740 nan 0.000 0.253 161 N C -1.829 173.720 175.510 0.065 0.000 1.024 161 N CA 0.582 53.652 53.050 0.033 0.000 0.726 161 N CB -1.264 37.225 38.487 0.005 0.000 0.908 161 N HN 0.416 8.810 8.380 0.024 0.000 0.542 162 T N -6.259 108.349 114.554 0.091 0.000 2.901 162 T HA 0.194 nan 4.350 nan 0.000 0.301 162 T C -0.916 173.830 174.700 0.077 0.000 1.012 162 T CA -0.335 61.835 62.100 0.116 0.000 1.135 162 T CB 0.582 69.556 68.868 0.177 0.000 0.936 162 T HN -0.226 8.063 8.240 0.081 0.000 0.539 163 Q N 1.433 121.273 119.800 0.067 0.000 2.418 163 Q HA 0.232 nan 4.340 nan 0.000 0.282 163 Q C -2.297 173.729 176.000 0.043 0.000 1.044 163 Q CA -1.319 54.512 55.803 0.047 0.000 0.813 163 Q CB 4.577 33.335 28.738 0.034 0.000 1.428 163 Q HN 0.505 8.817 8.270 0.071 0.000 0.402 164 L N 1.916 123.161 121.223 0.036 0.000 2.261 164 L HA 0.460 nan 4.340 nan 0.000 0.289 164 L C -1.700 175.184 176.870 0.023 0.000 1.059 164 L CA -1.033 53.825 54.840 0.031 0.000 0.816 164 L CB 0.530 42.607 42.059 0.030 0.000 1.191 164 L HN 0.208 8.459 8.230 0.034 0.000 0.431 165 A N 7.350 130.182 122.820 0.020 0.000 2.252 165 A HA 0.429 nan 4.320 nan 0.000 0.309 165 A C -0.712 176.880 177.584 0.013 0.000 1.285 165 A CA -1.112 50.934 52.037 0.015 0.000 0.900 165 A CB 0.856 19.864 19.000 0.013 0.000 1.157 165 A HN 0.992 9.039 8.150 0.021 0.115 0.536 166 G N 1.304 110.111 108.800 0.011 0.000 2.528 166 G HA2 -0.387 nan 3.960 nan 0.000 0.262 166 G HA3 -0.387 nan 3.960 nan 0.000 0.262 166 G C -0.257 174.650 174.900 0.010 0.000 1.200 166 G CA 0.424 45.530 45.100 0.009 0.000 0.951 166 G HN -0.071 8.226 8.290 0.011 0.000 0.566 167 S N 0.374 116.080 115.700 0.009 0.000 2.511 167 S HA 0.085 nan 4.470 nan 0.000 0.214 167 S C 0.400 175.008 174.600 0.013 0.000 0.997 167 S CA 0.282 58.488 58.200 0.010 0.000 0.908 167 S CB 0.623 63.827 63.200 0.007 0.000 0.803 167 S HN 0.291 8.606 8.310 0.007 0.000 0.504 168 S N -1.308 114.399 115.700 0.012 0.000 2.874 168 S HA 0.104 nan 4.470 nan 0.000 0.257 168 S C -1.796 172.814 174.600 0.016 0.000 0.975 168 S CA 0.662 58.871 58.200 0.016 0.000 1.326 168 S CB 1.226 64.432 63.200 0.011 0.000 1.215 168 S HN -0.430 7.886 8.310 0.011 0.000 0.679 169 E N 2.848 123.056 120.200 0.014 0.000 2.200 169 E HA 0.497 nan 4.350 nan 0.000 0.283 169 E C -2.332 174.277 176.600 0.014 0.000 1.015 169 E CA -0.904 55.503 56.400 0.011 0.000 0.819 169 E CB 2.092 31.797 29.700 0.008 0.000 1.081 169 E HN -0.488 7.880 8.360 0.014 0.000 0.397 170 L N 7.670 128.898 121.223 0.007 0.000 2.264 170 L HA 0.685 nan 4.340 nan 0.000 0.289 170 L C -2.288 174.580 176.870 -0.002 0.000 1.044 170 L CA -1.176 53.669 54.840 0.008 0.000 0.807 170 L CB 1.753 43.804 42.059 -0.012 0.000 1.192 170 L HN 0.515 8.746 8.230 0.001 0.000 0.425 171 A N 6.142 128.973 122.820 0.018 0.000 2.355 171 A HA 1.035 nan 4.320 nan 0.000 0.324 171 A C -2.561 175.049 177.584 0.043 0.000 1.117 171 A CA -1.995 50.054 52.037 0.021 0.000 0.785 171 A CB 3.359 22.372 19.000 0.023 0.000 1.254 171 A HN 1.110 9.280 8.150 0.032 0.000 0.453 172 A N 0.574 123.424 122.820 0.049 0.000 2.540 172 A HA 0.552 nan 4.320 nan 0.000 0.291 172 A C -2.797 174.849 177.584 0.103 0.000 1.083 172 A CA 0.206 52.295 52.037 0.088 0.000 0.650 172 A CB 3.246 22.322 19.000 0.126 0.000 1.292 172 A HN 0.467 8.640 8.150 0.038 0.000 0.435 173 E N -1.212 119.082 120.200 0.158 0.000 2.129 173 E HA 0.721 nan 4.350 nan 0.000 0.268 173 E C -1.450 175.386 176.600 0.394 0.000 0.900 173 E CA -1.396 55.149 56.400 0.240 0.000 0.755 173 E CB 2.057 31.875 29.700 0.196 0.000 1.117 173 E HN -0.096 8.361 8.360 0.161 0.000 0.410 174 c N 4.737 123.480 118.600 0.239 0.000 2.493 174 c HA 0.746 nan 4.570 nan 0.000 0.326 174 c C -0.771 173.174 174.090 -0.243 0.000 1.200 174 c CA -1.763 54.602 56.329 0.061 0.000 1.739 174 c CB 2.946 45.472 42.510 0.027 0.000 2.300 174 c HN 0.961 9.295 8.230 0.174 0.000 0.500 175 K N 2.758 122.815 120.400 -0.572 0.000 2.298 175 K HA 0.213 nan 4.320 nan 0.000 0.280 175 K C -0.091 176.338 176.600 -0.285 0.000 1.032 175 K CA 0.798 56.686 56.287 -0.665 0.000 0.958 175 K CB 0.600 32.667 32.500 -0.721 0.000 0.978 175 K HN 0.474 8.448 8.250 -0.460 0.000 0.472 176 T N 3.129 117.557 114.554 -0.210 0.000 2.810 176 T HA 0.329 nan 4.350 nan 0.000 0.277 176 T C 1.620 176.260 174.700 -0.100 0.000 0.973 176 T CA -1.773 60.259 62.100 -0.113 0.000 0.949 176 T CB 1.157 69.982 68.868 -0.072 0.000 1.075 176 T HN 0.515 8.506 8.240 -0.235 0.107 0.537 177 R N -0.456 120.005 120.500 -0.065 0.000 2.152 177 R HA -0.188 nan 4.340 nan 0.000 0.232 177 R C 1.024 177.294 176.300 -0.050 0.000 1.117 177 R CA 2.365 58.433 56.100 -0.052 0.000 0.981 177 R CB -0.970 29.309 30.300 -0.035 0.000 0.870 177 R HN 0.723 8.961 8.270 -0.053 0.000 0.451 178 A N -1.952 120.840 122.820 -0.047 0.000 2.259 178 A HA -0.013 nan 4.320 nan 0.000 0.208 178 A C -0.769 176.790 177.584 -0.042 0.000 1.201 178 A CA 0.054 52.070 52.037 -0.035 0.000 0.824 178 A CB -0.097 18.889 19.000 -0.023 0.000 0.838 178 A HN -0.528 7.566 8.150 -0.048 0.027 0.485 179 Q N -6.942 112.813 119.800 -0.075 0.000 2.503 179 Q HA -0.503 nan 4.340 nan 0.000 0.267 179 Q C -1.103 174.845 176.000 -0.086 0.000 1.030 179 Q CA 1.152 56.899 55.803 -0.094 0.000 1.041 179 Q CB -3.147 25.565 28.738 -0.043 0.000 1.406 179 Q HN 0.003 8.000 8.270 -0.088 0.220 0.524 180 Q N -2.453 117.292 119.800 -0.092 0.000 2.309 180 Q HA 0.243 nan 4.340 nan 0.000 0.264 180 Q C -1.268 174.691 176.000 -0.069 0.000 1.008 180 Q CA -1.757 54.040 55.803 -0.010 0.000 0.853 180 Q CB 2.799 31.550 28.738 0.023 0.000 1.314 180 Q HN -0.738 7.466 8.270 -0.109 0.000 0.448 181 F N 1.942 121.898 119.950 0.010 0.000 2.427 181 F HA 0.397 nan 4.527 nan 0.000 0.352 181 F C -0.045 175.761 175.800 0.010 0.000 1.100 181 F CA 0.833 58.840 58.000 0.012 0.000 1.191 181 F CB 0.492 39.500 39.000 0.014 0.000 1.128 181 F HN -0.015 8.561 8.300 0.460 0.000 0.533 182 V N -0.208 119.801 119.914 0.158 0.000 3.040 182 V HA 0.536 nan 4.120 nan 0.000 0.312 182 V C -1.504 174.650 176.094 0.100 0.000 1.115 182 V CA -2.668 59.691 62.300 0.099 0.000 0.998 182 V CB 3.722 35.570 31.823 0.042 0.000 1.042 182 V HN 0.593 8.852 8.190 0.116 0.000 0.433 183 S N 2.362 118.104 115.700 0.070 0.000 2.545 183 S HA 0.626 nan 4.470 nan 0.000 0.275 183 S C -1.114 173.508 174.600 0.036 0.000 1.299 183 S CA 0.380 58.614 58.200 0.057 0.000 1.048 183 S CB 0.296 63.520 63.200 0.041 0.000 0.938 183 S HN 0.151 8.496 8.310 0.059 0.000 0.496 184 T N 4.741 119.314 114.554 0.031 0.000 2.821 184 T HA 0.453 nan 4.350 nan 0.000 0.306 184 T C -2.744 171.956 174.700 -0.001 0.000 1.313 184 T CA -0.414 61.691 62.100 0.008 0.000 1.012 184 T CB 1.661 70.526 68.868 -0.003 0.000 1.298 184 T HN 0.528 8.794 8.240 0.042 0.000 0.502 185 K N 1.759 122.150 120.400 -0.015 0.000 2.555 185 K HA 0.881 nan 4.320 nan 0.000 0.279 185 K C -2.167 174.415 176.600 -0.030 0.000 0.986 185 K CA -1.471 54.804 56.287 -0.020 0.000 0.880 185 K CB 3.807 36.304 32.500 -0.005 0.000 1.474 185 K HN 0.131 8.370 8.250 -0.018 0.000 0.433 186 I N -0.372 120.178 120.570 -0.033 0.000 2.692 186 I HA 0.233 nan 4.170 nan 0.000 0.293 186 I C -2.639 173.474 176.117 -0.007 0.000 1.200 186 I CA -0.901 60.384 61.300 -0.026 0.000 1.036 186 I CB 4.174 42.141 38.000 -0.055 0.000 1.258 186 I HN 0.537 8.728 8.210 -0.033 0.000 0.421 187 N N 7.460 126.163 118.700 0.006 0.000 2.402 187 N HA 0.207 nan 4.740 nan 0.000 0.252 187 N C 1.381 176.907 175.510 0.026 0.000 1.118 187 N CA -0.496 52.560 53.050 0.010 0.000 0.945 187 N CB -0.238 38.250 38.487 0.002 0.000 1.147 187 N HN 0.643 9.028 8.380 0.009 0.000 0.495 188 L N 5.855 127.097 121.223 0.031 0.000 2.265 188 L HA -0.359 nan 4.340 nan 0.000 0.215 188 L C 0.976 177.873 176.870 0.046 0.000 1.117 188 L CA 2.675 57.548 54.840 0.055 0.000 0.782 188 L CB -0.423 41.669 42.059 0.055 0.000 0.914 188 L HN 0.628 8.873 8.230 0.024 0.000 0.441 189 D N -0.310 120.099 120.400 0.014 0.000 2.350 189 D HA -0.217 nan 4.640 nan 0.000 0.216 189 D C 1.342 177.611 176.300 -0.051 0.000 0.968 189 D CA 2.648 56.641 54.000 -0.011 0.000 0.894 189 D CB -0.782 40.007 40.800 -0.018 0.000 0.909 189 D HN -0.254 8.346 8.370 0.012 -0.223 0.520 190 D N -1.445 118.925 120.400 -0.051 0.000 2.117 190 D HA -0.161 nan 4.640 nan 0.000 0.197 190 D C 1.028 177.085 176.300 -0.404 0.000 0.987 190 D CA 2.498 56.392 54.000 -0.176 0.000 0.829 190 D CB 0.299 41.060 40.800 -0.066 0.000 0.961 190 D HN -0.291 7.901 8.370 0.002 0.180 0.460 191 H N -5.739 113.317 119.070 -0.023 0.000 3.398 191 H HA 0.242 nan 4.556 nan 0.000 0.260 191 H C -1.004 174.269 175.328 -0.091 0.000 1.189 191 H CA -0.005 55.980 56.048 -0.105 0.000 1.145 191 H CB 3.410 33.127 29.762 -0.075 0.000 1.599 191 H HN -0.733 7.600 8.280 0.088 0.000 0.615 192 I N 0.926 121.548 120.570 0.087 0.000 2.312 192 I HA 0.203 nan 4.170 nan 0.000 0.290 192 I C -1.085 175.046 176.117 0.024 0.000 1.008 192 I CA -2.075 59.273 61.300 0.080 0.000 1.226 192 I CB -1.282 36.780 38.000 0.103 0.000 1.371 192 I HN -0.216 8.052 8.210 0.096 0.000 0.468 193 A N 8.609 131.436 122.820 0.011 0.000 2.350 193 A HA 0.404 nan 4.320 nan 0.000 0.318 193 A C -2.133 175.456 177.584 0.009 0.000 1.132 193 A CA -1.705 50.330 52.037 -0.004 0.000 0.811 193 A CB 3.435 22.420 19.000 -0.025 0.000 1.313 193 A HN 0.785 8.948 8.150 0.022 0.000 0.454 194 N N 0.392 119.094 118.700 0.003 0.000 2.527 194 N HA 0.246 nan 4.740 nan 0.000 0.236 194 N C -0.905 174.607 175.510 0.003 0.000 0.999 194 N CA -1.018 52.036 53.050 0.007 0.000 0.935 194 N CB 0.045 38.535 38.487 0.005 0.000 1.132 194 N HN 0.255 8.633 8.380 -0.004 0.000 0.511 195 I N 8.066 128.640 120.570 0.007 0.000 2.310 195 I HA 0.024 nan 4.170 nan 0.000 0.287 195 I C -0.120 176.000 176.117 0.006 0.000 1.073 195 I CA -1.900 59.402 61.300 0.004 0.000 1.216 195 I CB -1.820 36.184 38.000 0.007 0.000 1.415 195 I HN 0.676 8.894 8.210 0.012 0.000 0.480 196 D N 9.475 129.877 120.400 0.003 0.000 2.686 196 D HA -0.367 nan 4.640 nan 0.000 0.235 196 D C 0.296 176.599 176.300 0.006 0.000 1.160 196 D CA 0.697 54.700 54.000 0.004 0.000 0.645 196 D CB -0.724 40.078 40.800 0.004 0.000 1.039 196 D HN 0.695 9.066 8.370 0.001 0.000 0.423 197 G N -4.834 103.970 108.800 0.007 0.000 2.175 197 G HA2 -0.439 nan 3.960 nan 0.000 0.244 197 G HA3 -0.439 nan 3.960 nan 0.000 0.244 197 G C -0.938 173.969 174.900 0.012 0.000 0.982 197 G CA 0.030 45.135 45.100 0.008 0.000 0.641 197 G HN 0.109 8.641 8.290 0.006 -0.239 0.527 198 T N 3.257 117.819 114.554 0.014 0.000 2.824 198 T HA 0.313 nan 4.350 nan 0.000 0.282 198 T C -0.988 173.726 174.700 0.024 0.000 0.993 198 T CA -0.550 61.562 62.100 0.018 0.000 0.967 198 T CB 2.015 70.894 68.868 0.018 0.000 0.960 198 T HN -0.400 7.676 8.240 0.012 0.171 0.441 199 L N 4.744 125.985 121.223 0.030 0.000 2.410 199 L HA 0.279 nan 4.340 nan 0.000 0.273 199 L C -0.557 176.345 176.870 0.054 0.000 1.144 199 L CA 0.587 55.452 54.840 0.041 0.000 0.863 199 L CB -0.000 42.087 42.059 0.047 0.000 1.140 199 L HN 0.412 8.660 8.230 0.029 0.000 0.463 200 K N 2.727 123.163 120.400 0.061 0.000 2.498 200 K HA 0.377 nan 4.320 nan 0.000 0.254 200 K C -1.989 174.676 176.600 0.109 0.000 0.933 200 K CA -1.564 54.772 56.287 0.082 0.000 0.806 200 K CB 4.241 36.773 32.500 0.053 0.000 1.301 200 K HN 0.426 8.704 8.250 0.047 0.000 0.432 201 Y N 3.725 124.047 120.300 0.038 0.000 2.309 201 Y HA 0.211 nan 4.550 nan 0.000 0.327 201 Y C -0.938 174.996 175.900 0.056 0.000 1.172 201 Y CA 0.316 58.447 58.100 0.052 0.000 1.280 201 Y CB 0.887 39.366 38.460 0.032 0.000 1.234 201 Y HN 0.180 8.618 8.280 0.263 0.000 0.512 202 E N 0.000 119.692 120.200 -0.846 0.000 2.725 202 E HA 0.000 nan 4.350 nan 0.000 0.291 202 E CA 0.000 56.065 56.400 -0.558 0.000 0.976 202 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 202 E HN 0.000 7.856 8.360 -0.840 0.000 0.440