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 2pyt_1_B DATA FIRST_RESID 103 DATA SEQUENCE GTXQPSFTSV TGKGGVKVID GSSVKFGRFD GAEPHCVGLT DLVTEQDGSS DATA SEQUENCE XAAGFXQWDN AFFPWTLNYD EIDXVLEGEL HVRHEGETXI AKAGDVXFIP DATA SEQUENCE KGSSIEFGTP TSVRFLYVAW PAN 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 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G C 0.000 174.913 174.900 0.022 0.000 0.946 103 G CA 0.000 45.112 45.100 0.020 0.000 0.502 107 P HA 0.163 nan 4.420 nan 0.000 0.276 107 P C -1.069 176.225 177.300 -0.010 0.000 1.235 107 P CA 0.246 63.355 63.100 0.015 0.000 0.772 107 P CB 1.237 32.964 31.700 0.045 0.000 0.871 108 S N 2.571 118.258 115.700 -0.022 0.000 2.588 108 S HA 0.887 5.356 4.470 -0.002 0.000 0.269 108 S C -1.165 173.450 174.600 0.025 0.000 1.157 108 S CA -0.791 57.367 58.200 -0.070 0.000 0.824 108 S CB 1.367 64.505 63.200 -0.103 0.000 1.126 108 S HN 0.450 nan 8.310 nan 0.000 0.464 109 F N -1.593 118.276 119.950 -0.134 0.000 2.725 109 F HA 0.738 5.264 4.527 -0.001 0.000 0.309 109 F C -0.767 174.970 175.800 -0.105 0.000 1.132 109 F CA -0.443 57.471 58.000 -0.144 0.000 0.957 109 F CB 0.997 39.876 39.000 -0.202 0.000 1.286 109 F HN 0.836 nan 8.300 nan 0.000 0.440 110 T N 0.092 114.687 114.554 0.069 0.000 2.867 110 T HA 0.816 5.165 4.350 -0.002 0.000 0.282 110 T C -0.496 174.284 174.700 0.134 0.000 1.000 110 T CA 0.138 62.239 62.100 0.003 0.000 1.042 110 T CB 1.375 70.240 68.868 -0.005 0.000 0.973 110 T HN 1.606 nan 8.240 nan 0.000 0.465 111 S N 1.078 116.825 115.700 0.078 0.000 2.607 111 S HA 0.747 5.216 4.470 -0.002 0.000 0.273 111 S C -1.343 173.281 174.600 0.041 0.000 1.148 111 S CA -0.856 57.408 58.200 0.106 0.000 0.833 111 S CB 1.443 64.778 63.200 0.225 0.000 1.130 111 S HN 0.850 nan 8.310 nan 0.000 0.470 112 V N 1.263 121.197 119.914 0.034 0.000 2.588 112 V HA 0.714 4.833 4.120 -0.002 0.000 0.304 112 V C -0.553 175.550 176.094 0.016 0.000 1.042 112 V CA -0.424 61.885 62.300 0.016 0.000 0.877 112 V CB 1.904 33.733 31.823 0.009 0.000 0.996 112 V HN 1.050 nan 8.190 nan 0.000 0.425 113 T N 3.201 117.761 114.554 0.010 0.000 2.812 113 T HA 0.598 4.947 4.350 -0.002 0.000 0.282 113 T C 0.444 175.147 174.700 0.004 0.000 0.990 113 T CA -0.266 61.839 62.100 0.009 0.000 0.960 113 T CB 1.633 70.507 68.868 0.011 0.000 0.948 113 T HN 0.980 nan 8.240 nan 0.000 0.438 114 G N 1.110 109.912 108.800 0.003 0.000 2.651 114 G HA2 0.253 4.212 3.960 -0.002 0.000 0.260 114 G HA3 0.253 4.212 3.960 -0.002 0.000 0.260 114 G C 1.004 175.905 174.900 0.002 0.000 1.216 114 G CA -0.455 44.646 45.100 0.002 0.000 0.913 114 G HN 0.772 nan 8.290 nan 0.000 0.535 115 K N -0.469 119.931 120.400 0.001 0.000 2.074 115 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 115 K C 2.226 178.827 176.600 0.002 0.000 1.048 115 K CA 1.732 58.020 56.287 0.001 0.000 0.926 115 K CB -0.472 32.028 32.500 0.001 0.000 0.713 115 K HN 0.484 nan 8.250 nan 0.000 0.444 116 G N -1.350 107.452 108.800 0.002 0.000 2.985 116 G HA2 0.160 4.119 3.960 -0.002 0.000 0.209 116 G HA3 0.160 4.119 3.960 -0.002 0.000 0.209 116 G C 0.732 175.635 174.900 0.004 0.000 1.165 116 G CA 0.386 45.488 45.100 0.003 0.000 0.776 116 G HN 0.545 nan 8.290 nan 0.000 0.541 117 G N -1.233 107.569 108.800 0.004 0.000 2.163 117 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.213 117 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.213 117 G C 0.156 175.058 174.900 0.004 0.000 0.991 117 G CA -0.057 45.047 45.100 0.005 0.000 0.653 117 G HN 0.596 nan 8.290 nan 0.000 0.518 118 V N 1.563 121.479 119.914 0.002 0.000 2.470 118 V HA 0.396 4.515 4.120 -0.002 0.000 0.276 118 V C 0.774 176.868 176.094 -0.000 0.000 1.040 118 V CA 0.309 62.609 62.300 -0.000 0.000 1.008 118 V CB 1.419 33.242 31.823 -0.001 0.000 0.990 118 V HN 0.384 nan 8.190 nan 0.000 0.477 119 K N 4.327 124.724 120.400 -0.005 0.000 2.206 119 K HA 0.661 4.980 4.320 -0.002 0.000 0.264 119 K C -1.358 175.232 176.600 -0.016 0.000 0.967 119 K CA -0.549 55.736 56.287 -0.004 0.000 0.844 119 K CB 1.755 34.252 32.500 -0.005 0.000 1.099 119 K HN 0.477 nan 8.250 nan 0.000 0.441 120 V N 5.929 125.838 119.914 -0.009 0.000 2.409 120 V HA 0.357 4.476 4.120 -0.002 0.000 0.291 120 V C -0.497 175.588 176.094 -0.016 0.000 1.020 120 V CA -0.932 61.358 62.300 -0.017 0.000 0.848 120 V CB 1.273 33.093 31.823 -0.005 0.000 0.990 120 V HN 0.654 nan 8.190 nan 0.000 0.430 121 I N 3.673 124.204 120.570 -0.064 0.000 2.353 121 I HA 0.316 4.485 4.170 -0.002 0.000 0.293 121 I C 0.251 176.342 176.117 -0.043 0.000 0.992 121 I CA -0.113 61.138 61.300 -0.082 0.000 1.268 121 I CB 1.173 38.984 38.000 -0.316 0.000 1.387 121 I HN 0.517 nan 8.210 nan 0.000 0.478 122 D N 4.944 125.350 120.400 0.011 0.000 2.344 122 D HA 0.147 4.786 4.640 -0.002 0.000 0.253 122 D C 1.339 177.659 176.300 0.035 0.000 1.255 122 D CA 0.101 54.117 54.000 0.027 0.000 0.894 122 D CB 1.243 42.065 40.800 0.036 0.000 1.067 122 D HN 0.702 nan 8.370 nan 0.000 0.492 123 G N 2.514 111.358 108.800 0.073 0.000 2.432 123 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 123 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 123 G C 1.487 176.487 174.900 0.166 0.000 1.135 123 G CA 1.033 46.250 45.100 0.195 0.000 0.767 123 G HN 0.564 nan 8.290 nan 0.000 0.550 124 S N 0.934 116.691 115.700 0.096 0.000 2.447 124 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 124 S C 2.277 176.913 174.600 0.059 0.000 1.006 124 S CA 1.579 59.823 58.200 0.074 0.000 0.957 124 S CB -0.363 62.867 63.200 0.050 0.000 0.773 124 S HN 0.565 nan 8.310 nan 0.000 0.507 125 S N 0.573 116.302 115.700 0.049 0.000 2.558 125 S HA 0.214 4.683 4.470 -0.002 0.000 0.217 125 S C 0.470 175.075 174.600 0.009 0.000 0.975 125 S CA -0.323 57.896 58.200 0.031 0.000 0.912 125 S CB -0.552 62.669 63.200 0.036 0.000 0.776 125 S HN 0.287 nan 8.310 nan 0.000 0.526 126 V N 3.300 123.204 119.914 -0.017 0.000 2.521 126 V HA 0.280 4.399 4.120 -0.002 0.000 0.286 126 V C 0.067 175.992 176.094 -0.280 0.000 1.034 126 V CA 0.013 62.214 62.300 -0.165 0.000 1.045 126 V CB 0.399 32.074 31.823 -0.247 0.000 0.974 126 V HN 0.313 nan 8.190 nan 0.000 0.480 127 K N 4.593 124.823 120.400 -0.284 0.000 2.270 127 K HA 0.554 4.873 4.320 -0.002 0.000 0.255 127 K C -0.889 175.526 176.600 -0.309 0.000 0.936 127 K CA -0.447 55.727 56.287 -0.189 0.000 0.809 127 K CB 1.845 34.314 32.500 -0.051 0.000 1.131 127 K HN 0.387 nan 8.250 nan 0.000 0.427 128 F N 0.188 120.178 119.950 0.066 0.000 2.385 128 F HA 0.406 4.932 4.527 -0.002 0.000 0.336 128 F C 1.479 177.306 175.800 0.046 0.000 1.100 128 F CA -0.319 57.717 58.000 0.060 0.000 1.116 128 F CB 1.268 40.304 39.000 0.060 0.000 1.166 128 F HN 0.542 nan 8.300 nan 0.000 0.511 129 G N 1.928 110.844 108.800 0.192 0.000 2.504 129 G HA2 0.454 4.413 3.960 -0.002 0.000 0.288 129 G HA3 0.454 4.413 3.960 -0.002 0.000 0.288 129 G C -0.645 174.336 174.900 0.135 0.000 1.182 129 G CA -0.916 44.262 45.100 0.129 0.000 0.894 129 G HN 0.569 nan 8.290 nan 0.000 0.521 130 R N -0.389 120.160 120.500 0.081 0.000 2.389 130 R HA 0.133 4.472 4.340 -0.002 0.000 0.295 130 R C -0.836 175.500 176.300 0.060 0.000 1.075 130 R CA -0.426 55.702 56.100 0.046 0.000 1.005 130 R CB 0.690 30.989 30.300 -0.001 0.000 0.987 130 R HN 0.370 nan 8.270 nan 0.000 0.452 131 F N 4.102 123.944 119.950 -0.181 0.000 2.404 131 F HA 0.103 4.629 4.527 -0.001 0.000 0.359 131 F C 0.509 176.142 175.800 -0.278 0.000 1.134 131 F CA -0.871 56.970 58.000 -0.265 0.000 1.160 131 F CB 0.490 39.233 39.000 -0.428 0.000 1.186 131 F HN 0.561 nan 8.300 nan 0.000 0.526 132 D N 3.569 123.712 120.400 -0.428 0.000 2.182 132 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 132 D C 2.290 178.226 176.300 -0.607 0.000 0.986 132 D CA 1.506 55.264 54.000 -0.404 0.000 0.847 132 D CB -0.255 40.413 40.800 -0.220 0.000 0.942 132 D HN 0.774 nan 8.370 nan 0.000 0.467 133 G N 0.048 108.145 108.800 -1.172 0.000 2.559 133 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.216 133 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.216 133 G C 1.366 175.828 174.900 -0.730 0.000 1.126 133 G CA 0.723 45.285 45.100 -0.897 0.000 0.778 133 G HN 0.378 nan 8.290 nan 0.000 0.543 134 A N -0.251 121.973 122.820 -0.993 0.000 2.267 134 A HA 0.320 4.639 4.320 -0.002 0.000 0.213 134 A C 0.963 178.333 177.584 -0.357 0.000 1.192 134 A CA -0.156 51.392 52.037 -0.814 0.000 0.851 134 A CB 0.131 18.326 19.000 -1.341 0.000 0.881 134 A HN 0.215 nan 8.150 nan 0.000 0.494 135 E N 1.081 121.089 120.200 -0.319 0.000 2.481 135 E HA 0.019 4.368 4.350 -0.002 0.000 0.263 135 E C -1.378 175.100 176.600 -0.203 0.000 0.992 135 E CA -0.891 55.376 56.400 -0.223 0.000 0.938 135 E CB 0.437 30.027 29.700 -0.183 0.000 0.933 135 E HN 0.288 nan 8.360 nan 0.000 0.453 136 P HA -0.061 nan 4.420 nan 0.000 0.242 136 P C -0.041 177.070 177.300 -0.315 0.000 1.197 136 P CA 0.667 63.592 63.100 -0.292 0.000 0.765 136 P CB 0.298 31.829 31.700 -0.282 0.000 0.936 137 H N -0.083 118.930 119.070 -0.095 0.000 2.615 137 H HA 0.087 4.642 4.556 -0.002 0.000 0.363 137 H C 0.310 175.548 175.328 -0.151 0.000 1.148 137 H CA -0.392 55.596 56.048 -0.100 0.000 1.401 137 H CB 0.836 30.531 29.762 -0.111 0.000 1.461 137 H HN 0.033 nan 8.280 nan 0.000 0.588 138 C N 4.686 124.005 119.300 0.030 0.000 2.168 138 C HA 0.384 4.843 4.460 -0.002 0.000 0.333 138 C C -0.084 174.886 174.990 -0.033 0.000 1.106 138 C CA -0.401 58.609 59.018 -0.013 0.000 1.574 138 C CB -1.923 25.830 27.740 0.022 0.000 2.055 138 C HN 0.453 nan 8.230 nan 0.000 0.473 139 V N 6.070 125.903 119.914 -0.136 0.000 2.448 139 V HA 0.645 4.764 4.120 -0.002 0.000 0.295 139 V C 0.940 176.995 176.094 -0.066 0.000 1.025 139 V CA -0.123 62.057 62.300 -0.199 0.000 0.859 139 V CB 1.730 33.160 31.823 -0.655 0.000 0.988 139 V HN 0.983 nan 8.190 nan 0.000 0.431 140 G N 4.057 112.853 108.800 -0.006 0.000 2.372 140 G HA2 0.612 4.571 3.960 -0.002 0.000 0.283 140 G HA3 0.612 4.571 3.960 -0.002 0.000 0.283 140 G C -1.098 173.867 174.900 0.109 0.000 1.177 140 G CA -0.239 44.885 45.100 0.040 0.000 0.842 140 G HN 0.717 nan 8.290 nan 0.000 0.503 141 L N 1.448 122.822 121.223 0.251 0.000 2.493 141 L HA 0.701 5.040 4.340 -0.002 0.000 0.265 141 L C -0.817 176.198 176.870 0.242 0.000 0.954 141 L CA -0.476 54.487 54.840 0.206 0.000 0.844 141 L CB 2.476 44.464 42.059 -0.117 0.000 1.302 141 L HN 0.518 nan 8.230 nan 0.000 0.405 142 T N 2.345 117.023 114.554 0.208 0.000 2.949 142 T HA 0.342 4.691 4.350 -0.002 0.000 0.300 142 T C -1.255 173.419 174.700 -0.043 0.000 0.988 142 T CA -0.569 61.548 62.100 0.029 0.000 0.993 142 T CB 1.286 70.063 68.868 -0.152 0.000 0.984 142 T HN 0.454 nan 8.240 nan 0.000 0.442 143 D N 2.805 123.209 120.400 0.006 0.000 2.383 143 D HA 0.230 4.869 4.640 -0.002 0.000 0.252 143 D C 0.866 177.030 176.300 -0.227 0.000 1.166 143 D CA -0.034 53.936 54.000 -0.050 0.000 0.879 143 D CB 1.554 42.381 40.800 0.045 0.000 1.164 143 D HN 0.424 nan 8.370 nan 0.000 0.462 144 L N 1.421 122.372 121.223 -0.454 0.000 2.547 144 L HA 0.157 4.496 4.340 -0.002 0.000 0.218 144 L C 0.319 176.905 176.870 -0.473 0.000 1.048 144 L CA 0.244 54.597 54.840 -0.812 0.000 0.859 144 L CB 0.496 41.958 42.059 -0.994 0.000 1.128 144 L HN 0.100 nan 8.230 nan 0.000 0.483 145 V N 0.392 120.128 119.914 -0.296 0.000 2.531 145 V HA 0.536 4.655 4.120 -0.002 0.000 0.301 145 V C -0.142 175.905 176.094 -0.077 0.000 1.034 145 V CA -0.399 61.809 62.300 -0.153 0.000 0.865 145 V CB 1.618 33.353 31.823 -0.146 0.000 0.995 145 V HN 0.370 nan 8.190 nan 0.000 0.424 146 T N -0.334 114.204 114.554 -0.027 0.000 2.804 146 T HA 0.310 4.659 4.350 -0.002 0.000 0.290 146 T C 1.056 175.760 174.700 0.007 0.000 1.099 146 T CA 0.216 62.314 62.100 -0.004 0.000 1.011 146 T CB 1.858 70.732 68.868 0.010 0.000 1.291 146 T HN 0.610 nan 8.240 nan 0.000 0.523 147 E N -0.596 119.608 120.200 0.007 0.000 2.171 147 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 147 E C 2.097 178.706 176.600 0.015 0.000 0.997 147 E CA 1.617 58.024 56.400 0.011 0.000 0.810 147 E CB -1.806 27.895 29.700 0.002 0.000 0.738 147 E HN 0.627 nan 8.360 nan 0.000 0.467 148 Q N 0.264 120.073 119.800 0.015 0.000 2.364 148 Q HA -0.090 4.249 4.340 -0.002 0.000 0.209 148 Q C 1.513 177.524 176.000 0.018 0.000 0.977 148 Q CA 1.441 57.254 55.803 0.016 0.000 0.885 148 Q CB -0.540 28.209 28.738 0.019 0.000 0.941 148 Q HN 0.778 nan 8.270 nan 0.000 0.464 149 D N -1.302 119.109 120.400 0.018 0.000 2.339 149 D HA 0.176 4.815 4.640 -0.002 0.000 0.217 149 D C 1.149 177.459 176.300 0.017 0.000 1.050 149 D CA 0.771 54.781 54.000 0.017 0.000 0.856 149 D CB 0.642 41.448 40.800 0.011 0.000 0.922 149 D HN 0.506 nan 8.370 nan 0.000 0.518 150 G N 1.638 110.450 108.800 0.020 0.000 2.143 150 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.248 150 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.248 150 G C 0.376 175.297 174.900 0.035 0.000 0.991 150 G CA 0.477 45.592 45.100 0.026 0.000 0.689 150 G HN 0.372 nan 8.290 nan 0.000 0.522 151 S N 0.294 116.015 115.700 0.035 0.000 2.513 151 S HA 0.677 5.146 4.470 -0.002 0.000 0.276 151 S C 1.196 175.844 174.600 0.081 0.000 1.254 151 S CA 0.637 58.867 58.200 0.050 0.000 1.053 151 S CB 0.748 63.968 63.200 0.034 0.000 0.958 151 S HN 1.561 nan 8.310 nan 0.000 0.491 155 A N 0.413 123.170 122.820 -0.106 0.000 2.475 155 A HA 1.048 5.367 4.320 -0.002 0.000 0.301 155 A C 0.065 177.271 177.584 -0.630 0.000 1.059 155 A CA 0.020 51.859 52.037 -0.330 0.000 0.710 155 A CB 1.631 20.489 19.000 -0.236 0.000 1.288 155 A HN 2.683 nan 8.150 nan 0.000 0.408 156 G N -0.333 107.743 108.800 -1.205 0.000 2.554 156 G HA2 0.625 4.584 3.960 -0.002 0.000 0.306 156 G HA3 0.625 4.584 3.960 -0.002 0.000 0.306 156 G C -1.623 172.858 174.900 -0.699 0.000 1.320 156 G CA -0.492 44.011 45.100 -0.995 0.000 0.800 156 G HN 0.458 nan 8.290 nan 0.000 0.481 160 W N 2.170 123.311 121.300 -0.265 0.000 2.959 160 W HA 0.760 5.419 4.660 -0.002 0.000 0.358 160 W C -1.856 174.590 176.519 -0.122 0.000 1.228 160 W CA -0.655 56.587 57.345 -0.173 0.000 1.183 160 W CB 0.697 30.093 29.460 -0.107 0.000 1.467 160 W HN 0.364 nan 8.180 nan 0.000 0.578 161 D N 1.260 121.737 120.400 0.127 0.000 2.342 161 D HA 0.206 4.845 4.640 -0.002 0.000 0.243 161 D C -0.523 175.877 176.300 0.167 0.000 1.019 161 D CA -0.704 53.309 54.000 0.022 0.000 0.864 161 D CB 1.419 42.232 40.800 0.021 0.000 1.315 161 D HN 0.628 nan 8.370 nan 0.000 0.468 162 N N 0.614 119.347 118.700 0.056 0.000 2.652 162 N HA -0.145 4.594 4.740 -0.002 0.000 0.281 162 N C -1.750 173.853 175.510 0.156 0.000 1.084 162 N CA 0.964 54.068 53.050 0.090 0.000 0.775 162 N CB -0.546 37.991 38.487 0.083 0.000 0.923 162 N HN 0.558 nan 8.380 nan 0.000 0.558 163 A N 1.137 124.047 122.820 0.150 0.000 2.594 163 A HA 0.700 5.019 4.320 -0.002 0.000 0.296 163 A C -1.479 176.068 177.584 -0.062 0.000 1.056 163 A CA -0.681 51.354 52.037 -0.004 0.000 0.693 163 A CB 0.873 19.780 19.000 -0.155 0.000 1.278 163 A HN 0.182 nan 8.150 nan 0.000 0.408 164 F N 0.662 120.553 119.950 -0.098 0.000 2.551 164 F HA 0.832 5.358 4.527 -0.002 0.000 0.316 164 F C -0.397 175.448 175.800 0.075 0.000 1.089 164 F CA -0.527 57.492 58.000 0.031 0.000 0.915 164 F CB 2.248 41.270 39.000 0.036 0.000 1.186 164 F HN 0.646 nan 8.300 nan 0.000 0.456 165 F N 1.306 121.379 119.950 0.205 0.000 2.641 165 F HA 0.787 5.313 4.527 -0.002 0.000 0.308 165 F C -3.347 172.627 175.800 0.290 0.000 1.105 165 F CA -2.914 55.212 58.000 0.211 0.000 0.964 165 F CB 1.287 40.364 39.000 0.129 0.000 1.294 165 F HN 0.085 nan 8.300 nan 0.000 0.442 166 P HA 0.162 nan 4.420 nan 0.000 0.279 166 P C -1.334 176.309 177.300 0.571 0.000 1.239 166 P CA 0.013 63.306 63.100 0.322 0.000 0.789 166 P CB 1.370 33.212 31.700 0.237 0.000 0.933 167 W N 1.384 122.764 121.300 0.132 0.000 3.372 167 W HA 0.265 4.924 4.660 -0.002 0.000 0.315 167 W C -1.531 175.014 176.519 0.043 0.000 1.223 167 W CA -0.566 56.896 57.345 0.196 0.000 1.202 167 W CB 2.723 32.438 29.460 0.424 0.000 1.367 167 W HN 0.105 nan 8.180 nan 0.000 0.531 168 T N 5.195 119.407 114.554 -0.571 0.000 2.770 168 T HA 0.413 4.762 4.350 -0.002 0.000 0.283 168 T C -0.443 173.903 174.700 -0.589 0.000 0.988 168 T CA -0.517 61.312 62.100 -0.453 0.000 0.957 168 T CB 1.138 69.796 68.868 -0.349 0.000 0.930 168 T HN 0.133 nan 8.240 nan 0.000 0.443 169 L N 4.075 125.053 121.223 -0.409 0.000 2.265 169 L HA 0.380 4.719 4.340 -0.002 0.000 0.288 169 L C 0.969 177.461 176.870 -0.630 0.000 1.058 169 L CA -0.002 54.461 54.840 -0.628 0.000 0.809 169 L CB 0.322 42.032 42.059 -0.582 0.000 1.179 169 L HN 0.601 nan 8.230 nan 0.000 0.429 170 N N 3.043 121.368 118.700 -0.625 0.000 2.327 170 N HA 0.201 4.940 4.740 -0.002 0.000 0.231 170 N C -1.357 174.124 175.510 -0.048 0.000 1.130 170 N CA -0.148 52.777 53.050 -0.208 0.000 0.845 170 N CB 0.135 38.621 38.487 -0.002 0.000 1.073 170 N HN 0.556 nan 8.380 nan 0.000 0.496 171 Y N -3.420 116.914 120.300 0.057 0.000 2.641 171 Y HA 0.415 4.963 4.550 -0.002 0.000 0.333 171 Y C -1.360 174.630 175.900 0.150 0.000 1.174 171 Y CA -1.751 56.408 58.100 0.099 0.000 1.057 171 Y CB 0.514 39.019 38.460 0.076 0.000 1.322 171 Y HN -0.235 nan 8.280 nan 0.000 0.457 172 D N 1.477 122.134 120.400 0.429 0.000 2.362 172 D HA 0.317 4.956 4.640 -0.002 0.000 0.242 172 D C -0.795 175.808 176.300 0.505 0.000 1.132 172 D CA 0.159 54.403 54.000 0.408 0.000 0.907 172 D CB 1.531 42.658 40.800 0.546 0.000 1.195 172 D HN 0.705 nan 8.370 nan 0.000 0.429 173 E N 1.067 121.502 120.200 0.391 0.000 2.304 173 E HA 0.436 4.785 4.350 -0.002 0.000 0.277 173 E C -1.362 175.476 176.600 0.397 0.000 0.898 173 E CA -0.547 56.112 56.400 0.431 0.000 0.764 173 E CB 1.264 31.235 29.700 0.451 0.000 1.216 173 E HN 0.300 nan 8.360 nan 0.000 0.419 174 I N 3.828 124.639 120.570 0.402 0.000 2.404 174 I HA 0.379 4.548 4.170 -0.002 0.000 0.293 174 I C -0.425 175.880 176.117 0.313 0.000 0.992 174 I CA -0.628 60.881 61.300 0.348 0.000 1.149 174 I CB 1.448 39.620 38.000 0.288 0.000 1.315 174 I HN 0.495 nan 8.210 nan 0.000 0.446 178 L N 1.615 122.820 121.223 -0.031 0.000 2.253 178 L HA 0.431 4.770 4.340 -0.002 0.000 0.205 178 L C 0.663 177.487 176.870 -0.075 0.000 1.078 178 L CA 0.862 55.655 54.840 -0.078 0.000 0.805 178 L CB 0.310 42.267 42.059 -0.171 0.000 0.963 178 L HN 0.647 nan 8.230 nan 0.000 0.459 179 E N -1.012 119.137 120.200 -0.085 0.000 2.340 179 E HA 0.497 4.846 4.350 -0.002 0.000 0.273 179 E C -0.119 176.426 176.600 -0.093 0.000 0.891 179 E CA -0.139 56.210 56.400 -0.085 0.000 0.757 179 E CB 2.371 32.011 29.700 -0.100 0.000 1.231 179 E HN 0.124 nan 8.360 nan 0.000 0.439 180 G N 2.411 111.162 108.800 -0.081 0.000 2.547 180 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.271 180 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.271 180 G C -0.538 174.318 174.900 -0.073 0.000 1.209 180 G CA 0.544 45.591 45.100 -0.087 0.000 0.959 180 G HN 0.761 nan 8.290 nan 0.000 0.563 181 E N -1.350 118.797 120.200 -0.088 0.000 2.343 181 E HA 0.622 4.971 4.350 -0.002 0.000 0.278 181 E C -1.471 175.095 176.600 -0.056 0.000 0.910 181 E CA -1.151 55.229 56.400 -0.034 0.000 0.757 181 E CB 2.140 31.881 29.700 0.069 0.000 1.218 181 E HN 0.950 nan 8.360 nan 0.000 0.435 182 L N 3.242 124.432 121.223 -0.055 0.000 2.287 182 L HA 0.386 4.725 4.340 -0.002 0.000 0.287 182 L C -1.190 175.733 176.870 0.088 0.000 1.022 182 L CA -0.322 54.459 54.840 -0.098 0.000 0.814 182 L CB 0.869 42.737 42.059 -0.319 0.000 1.217 182 L HN 0.654 nan 8.230 nan 0.000 0.420 183 H N 4.345 123.373 119.070 -0.070 0.000 2.459 183 H HA 0.595 5.150 4.556 -0.001 0.000 0.332 183 H C -1.085 174.279 175.328 0.059 0.000 1.094 183 H CA -0.946 55.123 56.048 0.036 0.000 1.224 183 H CB 2.108 31.972 29.762 0.170 0.000 1.449 183 H HN 0.366 nan 8.280 nan 0.000 0.484 184 V N 4.379 124.355 119.914 0.103 0.000 2.531 184 V HA 0.265 4.384 4.120 -0.002 0.000 0.301 184 V C -0.112 175.994 176.094 0.020 0.000 1.034 184 V CA -0.716 61.582 62.300 -0.003 0.000 0.865 184 V CB 2.160 33.908 31.823 -0.125 0.000 0.995 184 V HN 0.689 nan 8.190 nan 0.000 0.424 185 R N 3.501 124.018 120.500 0.028 0.000 2.387 185 R HA 0.546 4.885 4.340 -0.002 0.000 0.314 185 R C -1.072 175.266 176.300 0.064 0.000 0.958 185 R CA -0.480 55.649 56.100 0.050 0.000 0.846 185 R CB 0.860 31.199 30.300 0.065 0.000 1.147 185 R HN 0.933 nan 8.270 nan 0.000 0.447 186 H N 3.550 122.580 119.070 -0.067 0.000 3.042 186 H HA 0.074 4.629 4.556 -0.002 0.000 0.345 186 H C -0.820 174.473 175.328 -0.058 0.000 1.052 186 H CA -0.276 55.724 56.048 -0.080 0.000 1.311 186 H CB 1.246 30.943 29.762 -0.108 0.000 1.810 186 H HN 0.850 nan 8.280 nan 0.000 0.505 187 E N 3.197 123.160 120.200 -0.395 0.000 2.360 187 E HA -0.281 4.068 4.350 -0.002 0.000 0.238 187 E C 0.948 177.457 176.600 -0.152 0.000 1.186 187 E CA 0.831 57.043 56.400 -0.313 0.000 0.719 187 E CB -1.490 27.953 29.700 -0.427 0.000 1.236 187 E HN 1.131 nan 8.360 nan 0.000 0.386 188 G N -0.139 108.605 108.800 -0.093 0.000 2.284 188 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.247 188 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.247 188 G C 0.083 174.961 174.900 -0.037 0.000 1.012 188 G CA 0.614 45.681 45.100 -0.055 0.000 0.618 188 G HN 0.389 nan 8.290 nan 0.000 0.521 189 E N 1.391 121.568 120.200 -0.038 0.000 2.249 189 E HA 0.523 4.872 4.350 -0.002 0.000 0.280 189 E C 0.080 176.680 176.600 -0.001 0.000 1.016 189 E CA -0.084 56.303 56.400 -0.021 0.000 0.830 189 E CB 1.212 30.897 29.700 -0.025 0.000 1.081 189 E HN 0.214 nan 8.360 nan 0.000 0.395 193 A N 6.442 129.196 122.820 -0.109 0.000 2.273 193 A HA 0.740 5.059 4.320 -0.002 0.000 0.315 193 A C -0.440 177.106 177.584 -0.063 0.000 1.256 193 A CA -0.551 51.441 52.037 -0.076 0.000 0.851 193 A CB 0.871 19.823 19.000 -0.080 0.000 1.172 193 A HN 0.669 nan 8.150 nan 0.000 0.508 194 K N 1.269 121.641 120.400 -0.046 0.000 2.179 194 K HA 0.632 4.951 4.320 -0.002 0.000 0.238 194 K C 0.510 177.090 176.600 -0.033 0.000 1.033 194 K CA -0.348 55.919 56.287 -0.034 0.000 0.926 194 K CB 0.925 33.410 32.500 -0.024 0.000 1.151 194 K HN 0.793 nan 8.250 nan 0.000 0.492 195 A N 0.452 123.253 122.820 -0.031 0.000 2.566 195 A HA 0.330 4.649 4.320 -0.002 0.000 0.245 195 A C 1.070 178.642 177.584 -0.020 0.000 1.056 195 A CA 1.063 53.082 52.037 -0.030 0.000 0.757 195 A CB -1.197 17.784 19.000 -0.033 0.000 0.979 195 A HN 0.876 nan 8.150 nan 0.000 0.508 196 G N 2.322 111.113 108.800 -0.015 0.000 2.194 196 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.236 196 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.236 196 G C -0.128 174.771 174.900 -0.002 0.000 0.987 196 G CA 0.270 45.365 45.100 -0.007 0.000 0.635 196 G HN 0.785 nan 8.290 nan 0.000 0.520 197 D N -0.041 120.355 120.400 -0.006 0.000 2.294 197 D HA 0.687 5.326 4.640 -0.002 0.000 0.250 197 D C 0.662 176.967 176.300 0.008 0.000 1.058 197 D CA -0.165 53.833 54.000 -0.003 0.000 0.950 197 D CB 2.077 42.868 40.800 -0.016 0.000 1.158 197 D HN 0.217 nan 8.370 nan 0.000 0.453 201 I N 7.745 127.893 120.570 -0.705 0.000 2.382 201 I HA 0.417 4.586 4.170 -0.002 0.000 0.286 201 I C -2.413 173.145 176.117 -0.932 0.000 1.002 201 I CA -2.042 58.834 61.300 -0.706 0.000 1.135 201 I CB 1.942 39.737 38.000 -0.342 0.000 1.288 201 I HN 0.327 nan 8.210 nan 0.000 0.448 202 P HA 0.045 nan 4.420 nan 0.000 0.271 202 P C -0.561 176.592 177.300 -0.245 0.000 1.216 202 P CA -0.566 62.245 63.100 -0.482 0.000 0.776 202 P CB 0.542 32.089 31.700 -0.255 0.000 0.881 203 K N 2.159 122.519 120.400 -0.068 0.000 2.569 203 K HA 0.035 4.354 4.320 -0.002 0.000 0.280 203 K C 1.164 177.701 176.600 -0.103 0.000 0.984 203 K CA 1.331 57.583 56.287 -0.059 0.000 1.064 203 K CB -0.869 31.676 32.500 0.074 0.000 0.866 203 K HN 0.781 nan 8.250 nan 0.000 0.492 204 G N 2.093 110.801 108.800 -0.154 0.000 2.199 204 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 204 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 204 G C -0.119 174.694 174.900 -0.146 0.000 0.982 204 G CA 0.300 45.324 45.100 -0.127 0.000 0.632 204 G HN 0.644 nan 8.290 nan 0.000 0.529 205 S N 0.541 116.100 115.700 -0.235 0.000 2.498 205 S HA 0.476 4.945 4.470 -0.002 0.000 0.281 205 S C 0.550 175.013 174.600 -0.228 0.000 1.265 205 S CA 0.703 58.716 58.200 -0.311 0.000 1.071 205 S CB 1.504 64.297 63.200 -0.678 0.000 0.894 205 S HN 0.792 nan 8.310 nan 0.000 0.491 206 S N 3.971 119.630 115.700 -0.068 0.000 2.411 206 S HA 0.560 5.029 4.470 -0.002 0.000 0.294 206 S C -0.108 174.498 174.600 0.011 0.000 1.115 206 S CA -0.845 57.327 58.200 -0.048 0.000 1.071 206 S CB -0.695 62.495 63.200 -0.016 0.000 0.967 206 S HN 0.621 nan 8.310 nan 0.000 0.488 207 I N 1.377 121.904 120.570 -0.071 0.000 3.206 207 I HA 0.803 4.972 4.170 -0.002 0.000 0.313 207 I C -0.848 175.228 176.117 -0.068 0.000 1.103 207 I CA -1.270 59.969 61.300 -0.101 0.000 0.985 207 I CB 1.982 39.784 38.000 -0.330 0.000 1.240 207 I HN 0.434 nan 8.210 nan 0.000 0.464 208 E N 1.394 121.550 120.200 -0.072 0.000 2.129 208 E HA 0.473 4.822 4.350 -0.002 0.000 0.268 208 E C -1.869 174.675 176.600 -0.095 0.000 0.900 208 E CA -0.457 55.935 56.400 -0.012 0.000 0.755 208 E CB 1.042 30.803 29.700 0.103 0.000 1.117 208 E HN 0.442 nan 8.360 nan 0.000 0.410 209 F N 2.767 122.553 119.950 -0.274 0.000 2.379 209 F HA 0.764 5.290 4.527 -0.002 0.000 0.332 209 F C 1.065 176.703 175.800 -0.270 0.000 1.096 209 F CA 0.514 58.323 58.000 -0.318 0.000 1.105 209 F CB 2.011 40.589 39.000 -0.704 0.000 1.189 209 F HN 0.555 nan 8.300 nan 0.000 0.515 210 G N 0.471 109.376 108.800 0.175 0.000 2.466 210 G HA2 0.486 4.445 3.960 -0.002 0.000 0.291 210 G HA3 0.486 4.445 3.960 -0.002 0.000 0.291 210 G C -1.813 172.771 174.900 -0.527 0.000 1.460 210 G CA -0.726 44.133 45.100 -0.400 0.000 0.791 210 G HN 0.648 nan 8.290 nan 0.000 0.505 211 T N 0.284 114.332 114.554 -0.844 0.000 3.032 211 T HA 0.665 5.014 4.350 -0.002 0.000 0.312 211 T C -2.194 172.177 174.700 -0.547 0.000 1.078 211 T CA -1.230 60.447 62.100 -0.704 0.000 1.028 211 T CB 2.493 71.011 68.868 -0.583 0.000 1.091 211 T HN 0.248 nan 8.240 nan 0.000 0.457 212 P HA 0.128 nan 4.420 nan 0.000 0.235 212 P C 0.961 178.226 177.300 -0.057 0.000 1.177 212 P CA 0.502 63.583 63.100 -0.031 0.000 0.785 212 P CB 0.234 31.944 31.700 0.017 0.000 0.885 213 T N -2.846 111.630 114.554 -0.129 0.000 2.818 213 T HA 0.377 4.726 4.350 -0.002 0.000 0.177 213 T C 0.590 175.208 174.700 -0.138 0.000 0.760 213 T CA 0.278 62.323 62.100 -0.091 0.000 1.490 213 T CB -0.289 68.538 68.868 -0.068 0.000 2.555 213 T HN 0.173 nan 8.240 nan 0.000 0.410 214 S N -0.883 114.709 115.700 -0.180 0.000 2.607 214 S HA 0.788 5.257 4.470 -0.002 0.000 0.273 214 S C -1.478 172.930 174.600 -0.320 0.000 1.148 214 S CA -0.687 57.363 58.200 -0.250 0.000 0.833 214 S CB 1.899 65.000 63.200 -0.165 0.000 1.130 214 S HN 1.030 nan 8.310 nan 0.000 0.470 215 V N 0.525 120.179 119.914 -0.433 0.000 3.048 215 V HA 0.773 4.892 4.120 -0.002 0.000 0.303 215 V C -1.562 174.325 176.094 -0.345 0.000 1.214 215 V CA -0.609 61.455 62.300 -0.394 0.000 0.984 215 V CB 2.224 33.720 31.823 -0.544 0.000 1.054 215 V HN 1.125 nan 8.190 nan 0.000 0.430 216 R N 5.064 125.441 120.500 -0.205 0.000 2.532 216 R HA 0.741 5.080 4.340 -0.002 0.000 0.297 216 R C -1.916 174.337 176.300 -0.079 0.000 0.984 216 R CA -0.384 55.582 56.100 -0.224 0.000 0.884 216 R CB 1.795 31.954 30.300 -0.236 0.000 1.182 216 R HN 0.740 nan 8.270 nan 0.000 0.442 217 F N 2.147 121.964 119.950 -0.220 0.000 2.668 217 F HA 0.515 5.041 4.527 -0.002 0.000 0.309 217 F C -2.079 173.702 175.800 -0.030 0.000 1.117 217 F CA -1.422 56.496 58.000 -0.138 0.000 0.951 217 F CB 1.020 39.983 39.000 -0.062 0.000 1.323 217 F HN 0.309 nan 8.300 nan 0.000 0.451 218 L N 3.835 125.179 121.223 0.202 0.000 2.292 218 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 218 L C -1.033 176.074 176.870 0.394 0.000 1.065 218 L CA -0.625 54.374 54.840 0.266 0.000 0.806 218 L CB 0.859 43.074 42.059 0.260 0.000 1.175 218 L HN 0.670 nan 8.230 nan 0.000 0.431 219 Y N 3.274 123.749 120.300 0.292 0.000 2.409 219 Y HA 0.830 5.379 4.550 -0.002 0.000 0.339 219 Y C -1.098 174.919 175.900 0.196 0.000 1.033 219 Y CA -1.521 56.763 58.100 0.307 0.000 1.094 219 Y CB 1.204 39.845 38.460 0.301 0.000 1.210 219 Y HN 0.263 nan 8.280 nan 0.000 0.456 220 V N 2.982 123.097 119.914 0.336 0.000 2.525 220 V HA 0.855 4.974 4.120 -0.002 0.000 0.299 220 V C -0.412 175.888 176.094 0.343 0.000 1.034 220 V CA -0.696 61.749 62.300 0.240 0.000 0.863 220 V CB 0.983 32.909 31.823 0.171 0.000 0.999 220 V HN 1.145 nan 8.190 nan 0.000 0.423 221 A N 4.073 127.077 122.820 0.308 0.000 2.374 221 A HA 0.917 5.236 4.320 -0.002 0.000 0.317 221 A C -1.766 175.992 177.584 0.290 0.000 1.094 221 A CA -0.599 51.619 52.037 0.301 0.000 0.765 221 A CB 1.548 20.590 19.000 0.070 0.000 1.268 221 A HN 0.967 nan 8.150 nan 0.000 0.438 222 W N 3.499 124.913 121.300 0.191 0.000 2.957 222 W HA 0.612 5.272 4.660 -0.000 0.000 0.336 222 W C -2.768 173.871 176.519 0.199 0.000 1.087 222 W CA -1.965 55.469 57.345 0.150 0.000 1.235 222 W CB 2.067 31.609 29.460 0.136 0.000 1.399 222 W HN 0.504 nan 8.180 nan 0.000 0.480 223 P HA 0.160 nan 4.420 nan 0.000 0.274 223 P C 0.275 177.258 177.300 -0.528 0.000 1.246 223 P CA 0.266 62.548 63.100 -1.363 0.000 0.795 223 P CB 0.958 31.988 31.700 -1.116 0.000 1.006 224 A N 1.757 124.360 122.820 -0.362 0.000 1.940 224 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 224 A C 0.963 178.450 177.584 -0.161 0.000 1.176 224 A CA 1.349 53.288 52.037 -0.164 0.000 0.631 224 A CB -1.482 17.476 19.000 -0.071 0.000 0.814 224 A HN 0.650 nan 8.150 nan 0.000 0.446 225 N N 0.000 118.593 118.700 -0.179 0.000 1.763 225 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 225 N CA 0.000 52.980 53.050 -0.116 0.000 0.885 225 N CB 0.000 38.418 38.487 -0.114 0.000 1.341 225 N HN 0.000 nan 8.380 nan 0.000 0.667