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 3hpt_1_C DATA FIRST_RESID 89 DATA SEQUENCE QcEXSPcQNQ GKcKDGXXEY TcTcLEGFEG KNcELFTRKL cSLDNGDcDQ DATA SEQUENCE FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 89 Q HA 0.000 nan 4.340 nan 0.000 0.214 89 Q C 0.000 175.961 176.000 -0.064 0.000 1.003 89 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 89 Q CB 0.000 nan 28.738 nan 0.000 1.108 90 c N -2.010 116.526 118.600 -0.106 0.000 2.705 90 c HA 1.115 5.687 4.570 0.004 0.000 0.369 90 c C -0.156 173.827 174.090 -0.178 0.000 1.069 90 c CA 0.820 56.999 56.329 -0.250 0.000 1.260 90 c CB 0.464 42.768 42.510 -0.343 0.000 1.764 90 c HN 2.611 nan 8.230 nan 0.000 0.469 94 P HA 0.295 nan 4.420 nan 0.000 0.245 94 P C -0.337 176.991 177.300 0.047 0.000 1.212 94 P CA -0.090 62.966 63.100 -0.074 0.000 0.774 94 P CB -0.266 31.287 31.700 -0.245 0.000 0.999 95 c N 2.311 120.937 118.600 0.043 0.000 2.281 95 c HA 0.299 4.871 4.570 0.004 0.000 0.336 95 c C 0.732 174.817 174.090 -0.008 0.000 1.217 95 c CA -0.979 55.380 56.329 0.051 0.000 1.730 95 c CB -0.599 41.945 42.510 0.057 0.000 2.338 95 c HN 0.274 nan 8.230 nan 0.000 0.521 96 Q N 2.046 121.834 119.800 -0.021 0.000 2.443 96 Q HA 0.141 4.484 4.340 0.004 0.000 0.232 96 Q C 0.504 176.404 176.000 -0.168 0.000 1.026 96 Q CA 0.157 55.916 55.803 -0.073 0.000 0.924 96 Q CB 0.215 28.922 28.738 -0.052 0.000 1.256 96 Q HN 0.750 nan 8.270 nan 0.000 0.519 97 N N 0.504 119.054 118.700 -0.250 0.000 2.725 97 N HA -0.277 4.465 4.740 0.004 0.000 0.251 97 N C 0.141 175.482 175.510 -0.282 0.000 1.031 97 N CA 1.461 54.246 53.050 -0.442 0.000 0.720 97 N CB -1.560 36.243 38.487 -1.141 0.000 0.930 97 N HN 0.793 nan 8.380 nan 0.000 0.543 98 Q N -3.350 116.363 119.800 -0.146 0.000 2.481 98 Q HA -0.173 4.169 4.340 0.004 0.000 0.258 98 Q C 0.815 176.789 176.000 -0.044 0.000 0.961 98 Q CA 2.428 58.185 55.803 -0.076 0.000 1.121 98 Q CB -2.262 26.441 28.738 -0.059 0.000 1.503 98 Q HN 1.199 nan 8.270 nan 0.000 0.544 99 G N -0.959 107.815 108.800 -0.043 0.000 2.503 99 G HA2 0.700 4.662 3.960 0.004 0.000 0.257 99 G HA3 0.700 4.662 3.960 0.004 0.000 0.257 99 G C 0.326 175.235 174.900 0.014 0.000 1.214 99 G CA 0.482 45.581 45.100 -0.002 0.000 0.839 99 G HN 1.605 nan 8.290 nan 0.000 0.559 100 K N 0.301 120.717 120.400 0.026 0.000 2.312 100 K HA 0.435 4.757 4.320 0.004 0.000 0.287 100 K C 0.015 176.643 176.600 0.046 0.000 1.062 100 K CA -0.537 55.767 56.287 0.028 0.000 0.934 100 K CB 0.716 33.231 32.500 0.025 0.000 1.027 100 K HN 0.741 nan 8.250 nan 0.000 0.478 101 c N 3.353 121.982 118.600 0.049 0.000 2.373 101 c HA 0.666 5.238 4.570 0.004 0.000 0.354 101 c C 0.758 174.891 174.090 0.071 0.000 1.249 101 c CA -0.292 56.087 56.329 0.082 0.000 1.784 101 c CB -0.913 41.636 42.510 0.065 0.000 2.408 101 c HN 0.964 nan 8.230 nan 0.000 0.542 102 K N 3.683 124.134 120.400 0.085 0.000 2.258 102 K HA 0.213 4.535 4.320 0.004 0.000 0.284 102 K C 0.673 177.324 176.600 0.084 0.000 1.051 102 K CA -0.034 56.292 56.287 0.065 0.000 0.923 102 K CB 0.526 33.054 32.500 0.047 0.000 1.046 102 K HN 0.867 nan 8.250 nan 0.000 0.474 103 D N 1.565 122.001 120.400 0.059 0.000 2.182 103 D HA 0.008 4.650 4.640 0.004 0.000 0.201 103 D C 1.057 177.398 176.300 0.069 0.000 0.986 103 D CA 2.345 56.379 54.000 0.057 0.000 0.847 103 D CB -0.132 40.687 40.800 0.031 0.000 0.942 103 D HN 1.221 nan 8.370 nan 0.000 0.467 108 Y N -1.695 118.606 120.300 0.001 0.000 2.677 108 Y HA 0.940 5.492 4.550 0.003 0.000 0.334 108 Y C -0.210 175.691 175.900 0.002 0.000 1.154 108 Y CA -1.188 56.912 58.100 0.001 0.000 1.070 108 Y CB 1.459 39.918 38.460 -0.001 0.000 1.294 108 Y HN 0.576 nan 8.280 nan 0.000 0.475 109 T N 1.043 115.621 114.554 0.040 0.000 2.912 109 T HA 0.540 4.893 4.350 0.004 0.000 0.299 109 T C -1.460 173.276 174.700 0.061 0.000 1.052 109 T CA -0.513 61.560 62.100 -0.044 0.000 0.996 109 T CB 1.128 69.987 68.868 -0.016 0.000 1.070 109 T HN 0.860 nan 8.240 nan 0.000 0.465 110 c N 2.516 121.130 118.600 0.023 0.000 2.351 110 c HA 0.756 5.328 4.570 0.004 0.000 0.326 110 c C 0.547 174.658 174.090 0.036 0.000 1.272 110 c CA -0.697 55.667 56.329 0.059 0.000 1.650 110 c CB 0.817 43.371 42.510 0.073 0.000 2.257 110 c HN 0.914 nan 8.230 nan 0.000 0.505 111 T N 2.354 116.933 114.554 0.040 0.000 2.771 111 T HA 0.389 4.741 4.350 0.004 0.000 0.281 111 T C -0.053 174.676 174.700 0.048 0.000 0.982 111 T CA -0.262 61.861 62.100 0.038 0.000 0.978 111 T CB 0.456 69.343 68.868 0.031 0.000 0.930 111 T HN 0.771 nan 8.240 nan 0.000 0.447 112 c N 3.546 122.184 118.600 0.064 0.000 2.382 112 c HA 0.520 5.092 4.570 0.004 0.000 0.363 112 c C 0.745 174.902 174.090 0.113 0.000 1.213 112 c CA -1.225 55.162 56.329 0.096 0.000 2.363 112 c CB 0.059 42.654 42.510 0.142 0.000 2.397 112 c HN 0.665 nan 8.230 nan 0.000 0.573 113 L N 1.559 122.878 121.223 0.160 0.000 2.474 113 L HA 0.200 4.542 4.340 0.004 0.000 0.259 113 L C 0.817 177.799 176.870 0.187 0.000 1.232 113 L CA 0.660 55.608 54.840 0.181 0.000 0.821 113 L CB -0.203 41.998 42.059 0.236 0.000 1.108 113 L HN 0.767 nan 8.230 nan 0.000 0.495 114 E N -0.012 120.248 120.200 0.100 0.000 2.351 114 E HA 0.296 4.648 4.350 0.004 0.000 0.266 114 E C 0.622 177.177 176.600 -0.074 0.000 1.031 114 E CA 0.798 57.210 56.400 0.019 0.000 0.911 114 E CB 0.228 29.926 29.700 -0.004 0.000 0.986 114 E HN 0.756 nan 8.360 nan 0.000 0.446 115 G N 3.846 112.531 108.800 -0.191 0.000 2.211 115 G HA2 -0.208 3.754 3.960 0.004 0.000 0.201 115 G HA3 -0.208 3.754 3.960 0.004 0.000 0.201 115 G C -0.342 174.064 174.900 -0.823 0.000 0.997 115 G CA -0.267 44.503 45.100 -0.550 0.000 0.652 115 G HN 0.474 nan 8.290 nan 0.000 0.500 116 F N 0.884 120.855 119.950 0.034 0.000 2.588 116 F HA 0.704 5.234 4.527 0.005 0.000 0.310 116 F C 0.140 175.980 175.800 0.067 0.000 1.082 116 F CA -0.341 57.710 58.000 0.085 0.000 0.929 116 F CB 2.056 41.104 39.000 0.081 0.000 1.254 116 F HN 0.361 nan 8.300 nan 0.000 0.455 117 E N 0.521 120.884 120.200 0.272 0.000 2.435 117 E HA 0.770 5.122 4.350 0.004 0.000 0.272 117 E C -0.588 176.087 176.600 0.126 0.000 1.031 117 E CA -1.226 55.265 56.400 0.152 0.000 0.872 117 E CB 2.117 31.874 29.700 0.094 0.000 1.588 117 E HN 1.154 nan 8.360 nan 0.000 0.460 118 G N -1.071 107.774 108.800 0.074 0.000 2.662 118 G HA2 0.121 4.083 3.960 0.004 0.000 0.686 118 G HA3 0.121 4.083 3.960 0.004 0.000 0.686 118 G C 0.459 175.379 174.900 0.034 0.000 1.271 118 G CA 0.483 45.612 45.100 0.048 0.000 0.816 118 G HN 0.937 nan 8.290 nan 0.000 0.608 119 K N -0.430 119.975 120.400 0.007 0.000 2.113 119 K HA -0.146 4.176 4.320 0.004 0.000 0.208 119 K C 1.718 178.317 176.600 -0.000 0.000 1.047 119 K CA 2.533 58.805 56.287 -0.025 0.000 0.928 119 K CB -0.441 32.023 32.500 -0.060 0.000 0.716 119 K HN 0.880 nan 8.250 nan 0.000 0.446 120 N N -1.969 116.754 118.700 0.039 0.000 2.234 120 N HA 0.217 4.959 4.740 0.004 0.000 0.227 120 N C -0.334 175.209 175.510 0.056 0.000 1.151 120 N CA 0.338 53.431 53.050 0.071 0.000 0.865 120 N CB 0.025 38.566 38.487 0.090 0.000 1.066 120 N HN 0.419 nan 8.380 nan 0.000 0.515 121 c N 1.367 120.008 118.600 0.068 0.000 4.331 121 c HA -0.124 4.448 4.570 0.004 0.000 0.293 121 c C 1.871 176.026 174.090 0.109 0.000 1.436 121 c CA 0.827 57.214 56.329 0.098 0.000 1.993 121 c CB -2.057 40.480 42.510 0.045 0.000 1.266 121 c HN 0.625 nan 8.230 nan 0.000 0.795 122 E N 0.332 120.593 120.200 0.102 0.000 2.478 122 E HA 0.116 4.468 4.350 0.004 0.000 0.194 122 E C 0.257 176.938 176.600 0.136 0.000 1.045 122 E CA 0.544 57.001 56.400 0.094 0.000 0.868 122 E CB 0.140 29.865 29.700 0.041 0.000 0.885 122 E HN 0.819 nan 8.360 nan 0.000 0.505 123 L N 1.297 122.642 121.223 0.202 0.000 2.322 123 L HA 0.441 4.784 4.340 0.004 0.000 0.281 123 L C -0.012 177.098 176.870 0.399 0.000 1.014 123 L CA -0.990 53.943 54.840 0.155 0.000 0.815 123 L CB 1.333 43.436 42.059 0.073 0.000 1.247 123 L HN -0.121 nan 8.230 nan 0.000 0.421 124 F N 0.938 120.960 119.950 0.121 0.000 2.504 124 F HA 0.041 4.570 4.527 0.004 0.000 0.369 124 F C 1.747 177.509 175.800 -0.065 0.000 1.082 124 F CA -0.648 57.338 58.000 -0.025 0.000 1.216 124 F CB 1.296 40.261 39.000 -0.057 0.000 1.108 124 F HN 0.688 nan 8.300 nan 0.000 0.554 125 T N -0.320 114.265 114.554 0.051 0.000 2.857 125 T HA -0.046 4.306 4.350 0.004 0.000 0.266 125 T C 1.371 176.062 174.700 -0.014 0.000 1.048 125 T CA 0.426 62.530 62.100 0.006 0.000 1.139 125 T CB -0.255 68.593 68.868 -0.034 0.000 0.874 125 T HN 0.605 nan 8.240 nan 0.000 0.455 126 R N 2.407 122.864 120.500 -0.072 0.000 2.449 126 R HA 0.540 4.882 4.340 0.004 0.000 0.296 126 R C 0.300 176.613 176.300 0.021 0.000 1.047 126 R CA -0.106 55.954 56.100 -0.067 0.000 1.018 126 R CB -0.910 29.296 30.300 -0.157 0.000 0.962 126 R HN 0.924 nan 8.270 nan 0.000 0.428 127 K N 0.938 121.344 120.400 0.011 0.000 2.466 127 K HA 0.761 5.083 4.320 0.004 0.000 0.277 127 K C -1.072 175.534 176.600 0.010 0.000 1.039 127 K CA -0.949 55.358 56.287 0.032 0.000 0.904 127 K CB 1.341 33.857 32.500 0.028 0.000 1.506 127 K HN 0.299 nan 8.250 nan 0.000 0.441 128 L N -0.174 121.057 121.223 0.015 0.000 2.299 128 L HA 0.359 4.701 4.340 0.004 0.000 0.268 128 L C 0.871 177.744 176.870 0.005 0.000 1.012 128 L CA -1.209 53.633 54.840 0.005 0.000 0.816 128 L CB 1.577 43.642 42.059 0.011 0.000 1.355 128 L HN 0.857 nan 8.230 nan 0.000 0.457 129 c N -0.794 117.810 118.600 0.006 0.000 2.422 129 c HA -0.103 4.469 4.570 0.004 0.000 0.286 129 c C 2.702 176.802 174.090 0.016 0.000 1.412 129 c CA 0.908 57.245 56.329 0.014 0.000 1.786 129 c CB -1.253 41.273 42.510 0.026 0.000 1.835 129 c HN 0.940 nan 8.230 nan 0.000 0.533 130 S N -0.281 115.427 115.700 0.014 0.000 2.515 130 S HA 0.031 4.503 4.470 0.004 0.000 0.231 130 S C 0.205 174.810 174.600 0.008 0.000 0.987 130 S CA 0.486 58.693 58.200 0.012 0.000 0.936 130 S CB -0.267 62.940 63.200 0.011 0.000 0.766 130 S HN 0.477 nan 8.310 nan 0.000 0.528 131 L N 2.239 123.467 121.223 0.007 0.000 2.343 131 L HA 0.464 4.806 4.340 0.004 0.000 0.278 131 L C -0.984 175.888 176.870 0.004 0.000 0.996 131 L CA 0.286 55.128 54.840 0.004 0.000 0.831 131 L CB 1.001 43.062 42.059 0.003 0.000 1.232 131 L HN -0.007 nan 8.230 nan 0.000 0.413 132 D N 3.333 123.734 120.400 0.002 0.000 2.811 132 D HA -0.274 4.368 4.640 0.004 0.000 0.231 132 D C 0.575 176.875 176.300 0.001 0.000 1.157 132 D CA 1.373 55.373 54.000 0.000 0.000 0.716 132 D CB -0.964 39.835 40.800 -0.001 0.000 1.077 132 D HN 0.924 nan 8.370 nan 0.000 0.428 133 N N -0.843 117.860 118.700 0.006 0.000 2.693 133 N HA -0.254 4.488 4.740 0.004 0.000 0.249 133 N C 0.890 176.403 175.510 0.006 0.000 1.119 133 N CA 2.382 55.438 53.050 0.011 0.000 0.717 133 N CB -1.131 37.362 38.487 0.010 0.000 1.071 133 N HN 0.848 nan 8.380 nan 0.000 0.555 134 G N -0.250 108.551 108.800 0.001 0.000 2.203 134 G HA2 -0.325 3.637 3.960 0.004 0.000 0.263 134 G HA3 -0.325 3.637 3.960 0.004 0.000 0.263 134 G C 0.354 175.247 174.900 -0.013 0.000 1.012 134 G CA 0.578 45.674 45.100 -0.007 0.000 0.749 134 G HN 0.715 nan 8.290 nan 0.000 0.512 135 D N -2.818 117.576 120.400 -0.010 0.000 3.079 135 D HA -0.205 4.437 4.640 0.004 0.000 0.214 135 D C 0.923 177.210 176.300 -0.022 0.000 1.145 135 D CA 1.366 55.357 54.000 -0.015 0.000 0.958 135 D CB -2.081 38.710 40.800 -0.015 0.000 1.117 135 D HN 0.782 nan 8.370 nan 0.000 0.416 136 c N 1.073 119.660 118.600 -0.021 0.000 2.593 136 c HA 0.125 4.697 4.570 0.004 0.000 0.409 136 c C 2.031 176.090 174.090 -0.052 0.000 1.304 136 c CA -0.658 55.652 56.329 -0.032 0.000 2.007 136 c CB 0.867 43.368 42.510 -0.015 0.000 2.614 136 c HN 0.160 nan 8.230 nan 0.000 0.585 137 D N 0.168 120.519 120.400 -0.081 0.000 2.117 137 D HA -0.075 4.567 4.640 0.004 0.000 0.197 137 D C 1.692 177.893 176.300 -0.165 0.000 0.987 137 D CA 1.658 55.589 54.000 -0.115 0.000 0.829 137 D CB 0.287 41.004 40.800 -0.138 0.000 0.961 137 D HN 0.737 nan 8.370 nan 0.000 0.460 138 Q N -1.575 118.092 119.800 -0.222 0.000 2.784 138 Q HA 0.235 4.577 4.340 0.004 0.000 0.207 138 Q C -0.360 175.561 176.000 -0.131 0.000 1.021 138 Q CA -0.629 54.975 55.803 -0.332 0.000 0.417 138 Q CB 0.252 28.548 28.738 -0.737 0.000 4.567 138 Q HN 0.002 nan 8.270 nan 0.000 0.306 139 F N 0.839 120.768 119.950 -0.036 0.000 2.418 139 F HA 0.344 4.872 4.527 0.002 0.000 0.341 139 F C 0.157 175.976 175.800 0.032 0.000 1.120 139 F CA -1.390 56.615 58.000 0.007 0.000 1.232 139 F CB 0.594 39.610 39.000 0.025 0.000 1.175 139 F HN 0.215 nan 8.300 nan 0.000 0.569 140 c N 3.994 122.742 118.600 0.248 0.000 2.431 140 c HA 0.778 5.350 4.570 0.004 0.000 0.321 140 c C -0.817 173.380 174.090 0.179 0.000 1.202 140 c CA -0.269 56.144 56.329 0.140 0.000 1.398 140 c CB -0.266 42.286 42.510 0.069 0.000 2.047 140 c HN 1.067 nan 8.230 nan 0.000 0.465 141 H N 1.420 120.517 119.070 0.046 0.000 2.985 141 H HA 0.770 5.327 4.556 0.001 0.000 0.360 141 H C -1.295 174.043 175.328 0.017 0.000 1.221 141 H CA -0.681 55.382 56.048 0.023 0.000 1.121 141 H CB 1.027 30.797 29.762 0.015 0.000 1.854 141 H HN 0.556 nan 8.280 nan 0.000 0.551 142 E N 0.519 120.728 120.200 0.015 0.000 2.166 142 E HA 0.284 4.636 4.350 0.004 0.000 0.275 142 E C -0.972 175.632 176.600 0.006 0.000 0.941 142 E CA -0.820 55.555 56.400 -0.043 0.000 0.784 142 E CB 1.780 31.480 29.700 0.001 0.000 1.115 142 E HN 0.518 nan 8.360 nan 0.000 0.399 143 E N 2.445 122.615 120.200 -0.050 0.000 2.279 143 E HA 0.224 4.576 4.350 0.004 0.000 0.252 143 E C -0.956 175.637 176.600 -0.012 0.000 0.894 143 E CA -0.295 56.105 56.400 -0.001 0.000 0.785 143 E CB 1.692 31.390 29.700 -0.003 0.000 1.237 143 E HN 0.641 nan 8.360 nan 0.000 0.418 144 Q N 0.803 120.605 119.800 0.003 0.000 2.457 144 Q HA -0.345 3.997 4.340 0.004 0.000 0.333 144 Q C 0.387 176.380 176.000 -0.012 0.000 1.448 144 Q CA 1.876 57.678 55.803 -0.003 0.000 0.891 144 Q CB -3.282 25.454 28.738 -0.004 0.000 1.142 144 Q HN 1.430 nan 8.270 nan 0.000 0.375 145 N N -2.692 116.002 118.700 -0.009 0.000 2.693 145 N HA 0.012 4.754 4.740 0.004 0.000 0.249 145 N C 0.503 175.998 175.510 -0.026 0.000 1.119 145 N CA 2.056 55.099 53.050 -0.013 0.000 0.717 145 N CB -1.895 36.586 38.487 -0.010 0.000 1.071 145 N HN 2.569 nan 8.380 nan 0.000 0.555 146 S N -1.249 114.429 115.700 -0.037 0.000 2.536 146 S HA 0.700 5.172 4.470 0.004 0.000 0.287 146 S C -0.310 174.241 174.600 -0.083 0.000 1.101 146 S CA 0.055 58.222 58.200 -0.054 0.000 0.950 146 S CB 1.981 65.150 63.200 -0.052 0.000 1.056 146 S HN 0.948 nan 8.310 nan 0.000 0.481 147 V N 4.439 124.302 119.914 -0.085 0.000 2.508 147 V HA 0.355 4.477 4.120 0.004 0.000 0.281 147 V C -0.287 175.711 176.094 -0.159 0.000 1.041 147 V CA -0.126 62.106 62.300 -0.114 0.000 1.016 147 V CB 1.219 33.000 31.823 -0.071 0.000 0.984 147 V HN 0.708 nan 8.190 nan 0.000 0.478 148 V N 5.202 124.939 119.914 -0.295 0.000 2.409 148 V HA 0.344 4.466 4.120 0.004 0.000 0.291 148 V C 0.010 175.986 176.094 -0.196 0.000 1.020 148 V CA -0.595 61.528 62.300 -0.294 0.000 0.848 148 V CB 1.516 33.073 31.823 -0.442 0.000 0.990 148 V HN 0.981 nan 8.190 nan 0.000 0.430 149 c N 4.083 122.653 118.600 -0.051 0.000 2.398 149 c HA 0.867 5.439 4.570 0.004 0.000 0.364 149 c C 0.828 174.968 174.090 0.084 0.000 1.219 149 c CA -0.316 56.027 56.329 0.024 0.000 2.312 149 c CB 0.738 43.243 42.510 -0.008 0.000 2.428 149 c HN 1.041 nan 8.230 nan 0.000 0.564 150 S N 0.328 116.103 115.700 0.124 0.000 2.705 150 S HA 0.831 5.303 4.470 0.004 0.000 0.280 150 S C -1.196 173.347 174.600 -0.094 0.000 1.174 150 S CA -0.646 57.626 58.200 0.119 0.000 0.823 150 S CB 0.851 64.216 63.200 0.276 0.000 1.162 150 S HN 0.821 nan 8.310 nan 0.000 0.487 151 c N 0.858 119.377 118.600 -0.135 0.000 2.898 151 c HA 0.945 5.517 4.570 0.004 0.000 0.304 151 c C 0.864 174.784 174.090 -0.283 0.000 1.237 151 c CA -0.522 55.541 56.329 -0.443 0.000 1.529 151 c CB 1.022 43.408 42.510 -0.206 0.000 2.021 151 c HN 1.233 nan 8.230 nan 0.000 0.474 152 A N 1.723 124.265 122.820 -0.463 0.000 2.406 152 A HA 0.432 4.754 4.320 0.004 0.000 0.243 152 A C 0.560 178.277 177.584 0.222 0.000 1.082 152 A CA 0.060 52.148 52.037 0.085 0.000 0.786 152 A CB 0.200 19.245 19.000 0.076 0.000 1.029 152 A HN 0.883 nan 8.150 nan 0.000 0.495 153 R N 0.051 120.686 120.500 0.225 0.000 2.585 153 R HA 0.250 4.593 4.340 0.004 0.000 0.275 153 R C 1.156 177.558 176.300 0.169 0.000 1.018 153 R CA 1.605 57.806 56.100 0.169 0.000 1.072 153 R CB -0.122 30.250 30.300 0.121 0.000 0.953 153 R HN 1.756 nan 8.270 nan 0.000 0.419 154 G N 2.512 111.370 108.800 0.096 0.000 2.157 154 G HA2 -0.268 3.694 3.960 0.004 0.000 0.239 154 G HA3 -0.268 3.694 3.960 0.004 0.000 0.239 154 G C -0.798 174.001 174.900 -0.168 0.000 0.982 154 G CA 0.020 45.104 45.100 -0.028 0.000 0.650 154 G HN 0.588 nan 8.290 nan 0.000 0.527 155 Y N 0.351 120.643 120.300 -0.013 0.000 2.512 155 Y HA 0.660 5.212 4.550 0.003 0.000 0.348 155 Y C 0.595 176.481 175.900 -0.023 0.000 0.990 155 Y CA -0.173 57.908 58.100 -0.031 0.000 1.033 155 Y CB 2.232 40.652 38.460 -0.067 0.000 1.259 155 Y HN 0.342 nan 8.280 nan 0.000 0.461 156 T N -0.019 114.616 114.554 0.136 0.000 2.885 156 T HA 0.551 4.904 4.350 0.004 0.000 0.285 156 T C -0.977 173.763 174.700 0.066 0.000 1.019 156 T CA -0.866 61.281 62.100 0.079 0.000 1.010 156 T CB 1.434 70.329 68.868 0.044 0.000 1.022 156 T HN 0.473 nan 8.240 nan 0.000 0.466 157 L N 3.251 124.498 121.223 0.042 0.000 2.462 157 L HA 0.557 4.899 4.340 0.004 0.000 0.272 157 L C 0.875 177.756 176.870 0.018 0.000 1.166 157 L CA 0.231 55.083 54.840 0.020 0.000 0.880 157 L CB -0.428 41.642 42.059 0.020 0.000 1.142 157 L HN 1.049 nan 8.230 nan 0.000 0.473 158 A N 3.919 126.746 122.820 0.011 0.000 2.455 158 A HA 0.036 4.359 4.320 0.004 0.000 0.244 158 A C 1.079 178.666 177.584 0.005 0.000 1.099 158 A CA 0.265 52.306 52.037 0.008 0.000 0.786 158 A CB -0.003 18.999 19.000 0.003 0.000 1.051 158 A HN 0.869 nan 8.150 nan 0.000 0.508 159 D N 0.417 120.819 120.400 0.003 0.000 2.178 159 D HA -0.159 4.484 4.640 0.004 0.000 0.202 159 D C 1.459 177.758 176.300 -0.002 0.000 0.974 159 D CA 1.616 55.617 54.000 0.002 0.000 0.841 159 D CB -0.242 40.558 40.800 0.001 0.000 0.953 159 D HN 0.752 nan 8.370 nan 0.000 0.478 160 N N 0.909 119.606 118.700 -0.004 0.000 2.635 160 N HA -0.113 4.629 4.740 0.004 0.000 0.191 160 N C 1.379 176.882 175.510 -0.011 0.000 1.155 160 N CA 1.358 54.403 53.050 -0.008 0.000 0.927 160 N CB -0.620 37.862 38.487 -0.009 0.000 0.976 160 N HN 0.172 nan 8.380 nan 0.000 0.448 161 G N -0.244 108.551 108.800 -0.008 0.000 2.187 161 G HA2 -0.358 3.604 3.960 0.004 0.000 0.261 161 G HA3 -0.358 3.604 3.960 0.004 0.000 0.261 161 G C 0.751 175.641 174.900 -0.017 0.000 1.000 161 G CA 1.050 46.144 45.100 -0.010 0.000 0.718 161 G HN 0.578 nan 8.290 nan 0.000 0.519 162 K N -0.715 119.673 120.400 -0.020 0.000 2.494 162 K HA 0.558 4.880 4.320 0.004 0.000 0.201 162 K C 1.505 178.082 176.600 -0.040 0.000 1.338 162 K CA 0.330 56.599 56.287 -0.028 0.000 0.935 162 K CB 0.350 32.835 32.500 -0.026 0.000 1.514 162 K HN 0.515 nan 8.250 nan 0.000 0.490 163 A N 1.233 124.034 122.820 -0.031 0.000 2.366 163 A HA 0.321 4.643 4.320 0.004 0.000 0.249 163 A C -0.274 177.289 177.584 -0.035 0.000 1.084 163 A CA -0.130 51.886 52.037 -0.034 0.000 0.794 163 A CB 0.225 19.215 19.000 -0.016 0.000 1.034 163 A HN 0.436 nan 8.150 nan 0.000 0.491 164 c N 2.407 120.982 118.600 -0.042 0.000 2.319 164 c HA 0.502 5.074 4.570 0.004 0.000 0.323 164 c C -0.268 173.914 174.090 0.155 0.000 1.277 164 c CA -0.644 55.681 56.329 -0.005 0.000 1.517 164 c CB -0.201 42.175 42.510 -0.225 0.000 2.206 164 c HN 0.576 nan 8.230 nan 0.000 0.486 165 I N 5.417 126.086 120.570 0.165 0.000 2.315 165 I HA 0.322 4.494 4.170 0.004 0.000 0.291 165 I C -2.093 174.076 176.117 0.086 0.000 1.006 165 I CA -3.012 58.359 61.300 0.118 0.000 1.265 165 I CB 0.687 38.715 38.000 0.045 0.000 1.387 165 I HN 0.267 nan 8.210 nan 0.000 0.475 166 P HA 0.094 nan 4.420 nan 0.000 0.269 166 P C 0.860 178.043 177.300 -0.194 0.000 1.215 166 P CA 0.081 62.979 63.100 -0.336 0.000 0.780 166 P CB 0.445 31.964 31.700 -0.302 0.000 0.898 167 T N -1.394 113.029 114.554 -0.217 0.000 3.069 167 T HA 0.480 4.832 4.350 0.004 0.000 0.252 167 T C 0.661 175.300 174.700 -0.102 0.000 1.053 167 T CA 0.145 62.175 62.100 -0.116 0.000 0.964 167 T CB -0.403 68.416 68.868 -0.082 0.000 1.005 167 T HN 0.585 nan 8.240 nan 0.000 0.532 168 G N 1.528 110.246 108.800 -0.137 0.000 2.430 168 G HA2 0.488 4.450 3.960 0.004 0.000 0.300 168 G HA3 0.488 4.450 3.960 0.004 0.000 0.300 168 G C -2.541 172.259 174.900 -0.166 0.000 1.330 168 G CA -0.716 44.319 45.100 -0.109 0.000 0.813 168 G HN -0.153 nan 8.290 nan 0.000 0.487 169 P HA 0.094 nan 4.420 nan 0.000 0.237 169 P C -0.482 176.408 177.300 -0.683 0.000 1.178 169 P CA 0.799 63.640 63.100 -0.432 0.000 0.766 169 P CB 0.068 31.459 31.700 -0.515 0.000 0.876 170 Y N 1.453 121.711 120.300 -0.071 0.000 2.553 170 Y HA 0.338 4.890 4.550 0.003 0.000 0.369 170 Y C -1.816 174.030 175.900 -0.089 0.000 0.964 170 Y CA -2.783 55.282 58.100 -0.059 0.000 1.156 170 Y CB -0.054 38.384 38.460 -0.036 0.000 1.218 170 Y HN 0.032 nan 8.280 nan 0.000 0.630 171 P HA 0.146 nan 4.420 nan 0.000 0.274 171 P C 0.138 177.443 177.300 0.007 0.000 1.237 171 P CA -0.394 62.574 63.100 -0.220 0.000 0.793 171 P CB 1.024 32.347 31.700 -0.628 0.000 0.977 172 C N -0.876 118.486 119.300 0.103 0.000 2.679 172 C HA 0.558 5.020 4.460 0.004 0.000 0.417 172 C C 1.528 176.651 174.990 0.223 0.000 1.302 172 C CA 0.498 59.624 59.018 0.180 0.000 1.973 172 C CB -1.009 26.846 27.740 0.193 0.000 2.715 172 C HN 1.026 nan 8.230 nan 0.000 0.628 173 G N 2.142 111.029 108.800 0.146 0.000 2.148 173 G HA2 -0.177 3.785 3.960 0.004 0.000 0.254 173 G HA3 -0.177 3.785 3.960 0.004 0.000 0.254 173 G C -0.141 174.823 174.900 0.106 0.000 0.981 173 G CA 0.341 45.511 45.100 0.116 0.000 0.670 173 G HN 0.880 nan 8.290 nan 0.000 0.528 174 K N 0.866 121.336 120.400 0.117 0.000 2.206 174 K HA 0.355 4.677 4.320 0.004 0.000 0.264 174 K C 0.659 177.308 176.600 0.081 0.000 0.967 174 K CA -0.553 55.789 56.287 0.092 0.000 0.844 174 K CB 1.341 33.894 32.500 0.089 0.000 1.099 174 K HN 0.489 nan 8.250 nan 0.000 0.441 175 Q N 1.154 120.991 119.800 0.062 0.000 2.349 175 Q HA 0.007 4.349 4.340 0.004 0.000 0.287 175 Q C 0.197 176.238 176.000 0.069 0.000 1.044 175 Q CA 0.489 56.328 55.803 0.060 0.000 0.918 175 Q CB 0.192 28.955 28.738 0.042 0.000 1.242 175 Q HN 0.533 nan 8.270 nan 0.000 0.405 176 T N -0.128 114.482 114.554 0.093 0.000 2.761 176 T HA 0.275 4.628 4.350 0.004 0.000 0.296 176 T C 0.923 175.670 174.700 0.078 0.000 0.934 176 T CA -0.531 61.646 62.100 0.128 0.000 1.091 176 T CB 0.429 69.433 68.868 0.227 0.000 0.896 176 T HN 0.511 nan 8.240 nan 0.000 0.515 177 L N 1.654 122.902 121.223 0.042 0.000 2.209 177 L HA 0.248 4.590 4.340 0.004 0.000 0.207 177 L C 1.400 178.288 176.870 0.030 0.000 1.094 177 L CA 0.659 55.511 54.840 0.020 0.000 0.790 177 L CB -0.316 41.736 42.059 -0.011 0.000 0.932 177 L HN 0.882 nan 8.230 nan 0.000 0.447 178 E N 0.000 120.231 120.200 0.052 0.000 2.725 178 E HA 0.000 4.352 4.350 0.004 0.000 0.291 178 E CA 0.000 56.442 56.400 0.069 0.000 0.976 178 E CB 0.000 29.713 29.700 0.022 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440