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 2pkg_1_D DATA FIRST_RESID 91 DATA SEQUENCE GVDAMYCKQW PECAKKMSAN CICLLCLLRM KHENRKLYRK DPLVWVDCYC DATA SEQUENCE FDCFRMWFGL DLCEGTLLLW CDIIGQTTYR 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 91 G C 0.000 174.863 174.900 -0.062 0.000 0.946 91 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 92 V N 2.083 121.974 119.914 -0.037 0.000 2.276 92 V HA 0.246 4.366 4.120 -0.000 0.000 0.249 92 V C -0.205 175.950 176.094 0.100 0.000 1.160 92 V CA -0.289 62.004 62.300 -0.012 0.000 1.042 92 V CB -0.089 31.722 31.823 -0.021 0.000 1.224 92 V HN 0.539 nan 8.190 nan 0.000 0.496 93 D N 3.363 123.902 120.400 0.231 0.000 2.443 93 D HA 0.267 4.907 4.640 -0.000 0.000 0.239 93 D C 1.200 177.625 176.300 0.208 0.000 1.136 93 D CA 0.467 54.614 54.000 0.245 0.000 0.879 93 D CB 1.233 42.224 40.800 0.318 0.000 1.195 93 D HN 0.551 nan 8.370 nan 0.000 0.443 94 A N 2.737 125.632 122.820 0.124 0.000 2.248 94 A HA -0.135 4.185 4.320 -0.000 0.000 0.210 94 A C 1.746 179.384 177.584 0.090 0.000 1.174 94 A CA 0.746 52.844 52.037 0.102 0.000 0.750 94 A CB -0.566 18.475 19.000 0.067 0.000 0.780 94 A HN 0.699 nan 8.150 nan 0.000 0.478 95 M N -2.055 117.593 119.600 0.079 0.000 2.216 95 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 95 M C 1.732 178.024 176.300 -0.013 0.000 1.080 95 M CA 1.568 56.854 55.300 -0.023 0.000 1.153 95 M CB -0.090 32.424 32.600 -0.143 0.000 1.356 95 M HN 0.478 nan 8.290 nan 0.000 0.432 96 Y N -0.700 119.639 120.300 0.064 0.000 2.242 96 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 96 Y C 1.122 177.157 175.900 0.225 0.000 1.137 96 Y CA 0.563 58.741 58.100 0.130 0.000 1.181 96 Y CB -0.084 38.437 38.460 0.102 0.000 0.989 96 Y HN 0.366 nan 8.280 nan 0.000 0.527 97 C N 0.280 119.769 119.300 0.315 0.000 3.046 97 C HA 0.431 4.891 4.460 -0.000 0.000 0.388 97 C C -1.328 173.755 174.990 0.154 0.000 1.041 97 C CA -1.426 57.715 59.018 0.204 0.000 1.241 97 C CB 0.735 28.591 27.740 0.193 0.000 1.638 97 C HN 0.246 nan 8.230 nan 0.000 0.539 98 K N 4.082 124.547 120.400 0.108 0.000 2.307 98 K HA 0.434 4.754 4.320 -0.000 0.000 0.263 98 K C -0.900 175.746 176.600 0.076 0.000 0.973 98 K CA 0.039 56.377 56.287 0.085 0.000 0.846 98 K CB 0.772 33.307 32.500 0.059 0.000 1.100 98 K HN 0.838 nan 8.250 nan 0.000 0.438 99 Q N 3.696 123.549 119.800 0.090 0.000 2.389 99 Q HA -0.269 4.071 4.340 -0.000 0.000 0.320 99 Q C 0.211 176.271 176.000 0.100 0.000 1.284 99 Q CA 0.553 56.403 55.803 0.078 0.000 0.829 99 Q CB -0.779 27.975 28.738 0.027 0.000 0.948 99 Q HN 1.016 nan 8.270 nan 0.000 0.310 100 W N 6.494 127.780 121.300 -0.023 0.000 2.119 100 W HA -0.125 4.534 4.660 -0.000 0.000 0.314 100 W C -0.831 175.661 176.519 -0.045 0.000 1.154 100 W CA 2.170 59.489 57.345 -0.044 0.000 1.103 100 W CB -1.310 28.132 29.460 -0.030 0.000 1.165 100 W HN 0.536 nan 8.180 nan 0.000 0.469 101 P HA -0.315 nan 4.420 nan 0.000 0.226 101 P C 0.896 177.778 177.300 -0.698 0.000 1.154 101 P CA 2.876 65.316 63.100 -1.100 0.000 0.918 101 P CB -0.386 31.028 31.700 -0.478 0.000 0.790 102 E N -0.399 119.570 120.200 -0.384 0.000 1.996 102 E HA -0.131 4.218 4.350 -0.000 0.000 0.197 102 E C 2.496 178.969 176.600 -0.212 0.000 1.002 102 E CA 1.616 57.876 56.400 -0.235 0.000 0.840 102 E CB -1.416 28.207 29.700 -0.129 0.000 0.786 102 E HN 0.180 nan 8.360 nan 0.000 0.469 103 C N 0.783 119.993 119.300 -0.150 0.000 2.382 103 C HA -0.288 4.172 4.460 -0.000 0.000 0.274 103 C C 2.747 177.655 174.990 -0.136 0.000 1.180 103 C CA 1.096 60.054 59.018 -0.099 0.000 1.799 103 C CB -1.311 26.405 27.740 -0.040 0.000 2.094 103 C HN 0.571 nan 8.230 nan 0.000 0.468 104 A N 0.143 122.813 122.820 -0.250 0.000 2.131 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 104 A C 1.477 178.991 177.584 -0.118 0.000 1.158 104 A CA 1.693 53.599 52.037 -0.218 0.000 0.665 104 A CB -0.311 18.404 19.000 -0.476 0.000 0.795 104 A HN 0.874 nan 8.150 nan 0.000 0.460 105 K N -1.410 118.901 120.400 -0.148 0.000 2.972 105 K HA 0.369 4.689 4.320 -0.000 0.000 0.209 105 K C -0.327 176.231 176.600 -0.071 0.000 1.128 105 K CA -0.458 55.773 56.287 -0.094 0.000 1.024 105 K CB 0.375 32.807 32.500 -0.114 0.000 0.754 105 K HN 0.199 nan 8.250 nan 0.000 0.454 106 K N 0.901 121.267 120.400 -0.057 0.000 3.069 106 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 106 K C 0.734 177.308 176.600 -0.043 0.000 1.082 106 K CA 0.630 56.895 56.287 -0.037 0.000 0.782 106 K CB -0.779 31.708 32.500 -0.021 0.000 1.230 106 K HN 0.385 nan 8.250 nan 0.000 0.488 107 M N -0.580 118.981 119.600 -0.064 0.000 2.334 107 M HA -0.007 4.473 4.480 -0.000 0.000 0.266 107 M C 0.682 176.956 176.300 -0.043 0.000 1.082 107 M CA 1.050 56.315 55.300 -0.060 0.000 1.141 107 M CB -0.074 32.474 32.600 -0.086 0.000 1.380 107 M HN -0.003 nan 8.290 nan 0.000 0.440 108 S N 1.283 116.959 115.700 -0.039 0.000 2.565 108 S HA 0.469 4.939 4.470 -0.000 0.000 0.276 108 S C 0.111 174.703 174.600 -0.012 0.000 1.326 108 S CA -0.697 57.489 58.200 -0.022 0.000 1.045 108 S CB 1.124 64.316 63.200 -0.014 0.000 0.918 108 S HN 0.350 nan 8.310 nan 0.000 0.505 109 A N 3.074 125.889 122.820 -0.007 0.000 2.290 109 A HA 0.542 4.862 4.320 -0.000 0.000 0.310 109 A C 0.318 177.904 177.584 0.003 0.000 1.202 109 A CA -0.855 51.181 52.037 -0.003 0.000 0.837 109 A CB -0.108 18.890 19.000 -0.003 0.000 1.139 109 A HN 0.848 nan 8.150 nan 0.000 0.509 110 N N 0.238 118.941 118.700 0.006 0.000 2.666 110 N HA -0.176 4.564 4.740 -0.000 0.000 0.274 110 N C -0.094 175.423 175.510 0.011 0.000 1.043 110 N CA 0.890 53.946 53.050 0.009 0.000 0.782 110 N CB -1.334 37.158 38.487 0.008 0.000 0.912 110 N HN 0.724 nan 8.380 nan 0.000 0.556 111 C N 0.344 119.653 119.300 0.015 0.000 2.403 111 C HA 0.598 5.058 4.460 -0.000 0.000 0.361 111 C C 1.470 176.474 174.990 0.024 0.000 1.274 111 C CA -0.437 58.592 59.018 0.019 0.000 2.433 111 C CB 0.381 28.133 27.740 0.020 0.000 2.323 111 C HN 0.577 nan 8.230 nan 0.000 0.614 112 I N 3.055 123.640 120.570 0.026 0.000 2.860 112 I HA 0.202 4.372 4.170 -0.000 0.000 0.331 112 I C -0.022 176.111 176.117 0.027 0.000 1.447 112 I CA -0.094 61.220 61.300 0.023 0.000 0.847 112 I CB -0.071 37.938 38.000 0.014 0.000 1.938 112 I HN 0.765 nan 8.210 nan 0.000 0.564 113 C N -1.319 118.009 119.300 0.047 0.000 2.562 113 C HA 0.588 5.048 4.460 -0.000 0.000 0.332 113 C C 1.667 176.720 174.990 0.104 0.000 1.201 113 C CA -0.701 58.358 59.018 0.067 0.000 1.803 113 C CB 1.524 29.321 27.740 0.094 0.000 2.328 113 C HN 0.398 nan 8.230 nan 0.000 0.500 114 L N 1.799 123.100 121.223 0.130 0.000 2.012 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 114 L C 2.512 179.602 176.870 0.368 0.000 1.073 114 L CA 1.530 56.497 54.840 0.211 0.000 0.748 114 L CB -1.283 40.883 42.059 0.178 0.000 0.891 114 L HN 0.838 nan 8.230 nan 0.000 0.431 115 L N -0.557 120.938 121.223 0.454 0.000 1.978 115 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 115 L C 2.564 179.507 176.870 0.123 0.000 1.075 115 L CA 1.933 56.889 54.840 0.192 0.000 0.767 115 L CB -1.319 40.708 42.059 -0.055 0.000 0.890 115 L HN 0.381 nan 8.230 nan 0.000 0.434 116 C N -0.775 118.582 119.300 0.095 0.000 2.418 116 C HA -0.183 4.277 4.460 -0.000 0.000 0.280 116 C C 2.851 177.899 174.990 0.097 0.000 1.223 116 C CA 0.977 60.037 59.018 0.070 0.000 1.736 116 C CB -1.062 26.707 27.740 0.049 0.000 2.056 116 C HN 0.613 nan 8.230 nan 0.000 0.459 117 L N 0.095 121.380 121.223 0.104 0.000 1.971 117 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 117 L C 2.549 179.500 176.870 0.136 0.000 1.072 117 L CA 1.611 56.511 54.840 0.100 0.000 0.758 117 L CB -0.735 41.372 42.059 0.080 0.000 0.889 117 L HN 0.388 nan 8.230 nan 0.000 0.433 118 L N -0.496 120.840 121.223 0.189 0.000 2.129 118 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 118 L C 2.853 179.878 176.870 0.259 0.000 1.087 118 L CA 1.303 56.293 54.840 0.250 0.000 0.757 118 L CB -0.380 41.913 42.059 0.389 0.000 0.896 118 L HN 0.273 nan 8.230 nan 0.000 0.434 119 R N -0.002 120.627 120.500 0.214 0.000 2.066 119 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 119 R C 2.388 178.803 176.300 0.193 0.000 1.131 119 R CA 1.715 57.929 56.100 0.190 0.000 0.955 119 R CB -0.298 30.067 30.300 0.110 0.000 0.851 119 R HN 0.292 nan 8.270 nan 0.000 0.432 120 M N 1.036 120.721 119.600 0.143 0.000 2.082 120 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 120 M C 2.252 178.636 176.300 0.140 0.000 1.069 120 M CA 2.048 57.421 55.300 0.121 0.000 1.102 120 M CB -0.201 32.451 32.600 0.088 0.000 1.336 120 M HN 0.131 nan 8.290 nan 0.000 0.404 121 K N -0.912 119.576 120.400 0.147 0.000 2.044 121 K HA -0.317 4.003 4.320 -0.000 0.000 0.210 121 K C 1.875 178.567 176.600 0.152 0.000 1.049 121 K CA 2.415 58.781 56.287 0.132 0.000 0.927 121 K CB -0.484 32.096 32.500 0.134 0.000 0.713 121 K HN 0.602 nan 8.250 nan 0.000 0.443 122 H N 0.344 119.482 119.070 0.112 0.000 2.265 122 H HA -0.153 4.403 4.556 -0.000 0.000 0.295 122 H C 1.826 177.207 175.328 0.089 0.000 1.084 122 H CA 2.490 58.604 56.048 0.110 0.000 1.261 122 H CB 0.139 29.978 29.762 0.129 0.000 1.360 122 H HN 0.372 nan 8.280 nan 0.000 0.487 123 E N -0.175 120.220 120.200 0.325 0.000 2.005 123 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 123 E C 2.245 178.924 176.600 0.131 0.000 1.010 123 E CA 1.209 57.741 56.400 0.221 0.000 0.825 123 E CB -0.388 29.398 29.700 0.145 0.000 0.769 123 E HN 0.494 nan 8.360 nan 0.000 0.456 124 N N 0.873 119.636 118.700 0.105 0.000 2.089 124 N HA -0.252 4.488 4.740 -0.000 0.000 0.198 124 N C 1.834 177.388 175.510 0.072 0.000 1.017 124 N CA 1.602 54.697 53.050 0.075 0.000 0.880 124 N CB -0.017 38.512 38.487 0.069 0.000 1.042 124 N HN -0.035 nan 8.380 nan 0.000 0.446 125 R N 0.698 121.236 120.500 0.064 0.000 2.189 125 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 125 R C 1.301 177.621 176.300 0.033 0.000 1.074 125 R CA 0.841 56.966 56.100 0.042 0.000 0.991 125 R CB -0.130 30.168 30.300 -0.005 0.000 0.883 125 R HN 0.301 nan 8.270 nan 0.000 0.457 126 K N 0.486 120.905 120.400 0.032 0.000 2.444 126 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 126 K C 1.625 178.268 176.600 0.072 0.000 1.024 126 K CA -0.011 56.301 56.287 0.041 0.000 1.077 126 K CB 0.254 32.801 32.500 0.078 0.000 0.833 126 K HN 0.155 nan 8.250 nan 0.000 0.517 127 L N -0.599 120.672 121.223 0.080 0.000 2.145 127 L HA -0.059 4.281 4.340 -0.000 0.000 0.201 127 L C 1.860 178.795 176.870 0.107 0.000 1.075 127 L CA 0.503 55.382 54.840 0.065 0.000 0.773 127 L CB -0.369 41.706 42.059 0.026 0.000 0.936 127 L HN 0.150 nan 8.230 nan 0.000 0.451 128 Y N 0.887 121.191 120.300 0.007 0.000 2.571 128 Y HA 0.033 4.583 4.550 -0.000 0.000 0.294 128 Y C 1.412 177.312 175.900 0.001 0.000 1.141 128 Y CA 0.495 58.597 58.100 0.003 0.000 1.308 128 Y CB -0.086 38.374 38.460 0.001 0.000 1.002 128 Y HN 0.036 nan 8.280 nan 0.000 0.551 129 R N -0.221 120.383 120.500 0.174 0.000 2.854 129 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 129 R C 0.383 176.723 176.300 0.066 0.000 0.994 129 R CA -0.493 55.656 56.100 0.081 0.000 0.945 129 R CB 1.535 31.851 30.300 0.027 0.000 1.194 129 R HN -0.028 nan 8.270 nan 0.000 0.476 130 K N 0.244 120.672 120.400 0.048 0.000 2.399 130 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 130 K C -0.376 176.246 176.600 0.037 0.000 1.117 130 K CA -0.166 56.147 56.287 0.044 0.000 0.965 130 K CB 0.281 32.806 32.500 0.040 0.000 0.983 130 K HN 0.512 nan 8.250 nan 0.000 0.531 131 D N 3.055 123.471 120.400 0.026 0.000 2.478 131 D HA -0.015 4.625 4.640 -0.000 0.000 0.234 131 D C -2.318 174.000 176.300 0.031 0.000 1.154 131 D CA -0.714 53.300 54.000 0.023 0.000 0.874 131 D CB 0.539 41.345 40.800 0.010 0.000 1.198 131 D HN 0.017 nan 8.370 nan 0.000 0.455 132 P HA 0.107 nan 4.420 nan 0.000 0.281 132 P C -0.439 176.900 177.300 0.065 0.000 1.252 132 P CA -0.241 62.899 63.100 0.066 0.000 0.778 132 P CB 0.631 32.372 31.700 0.068 0.000 0.895 133 L N 3.107 124.376 121.223 0.075 0.000 2.436 133 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 133 L C 0.469 177.428 176.870 0.148 0.000 1.168 133 L CA -0.405 54.464 54.840 0.049 0.000 0.815 133 L CB 0.850 42.844 42.059 -0.108 0.000 1.109 133 L HN 0.185 nan 8.230 nan 0.000 0.462 134 V N 0.942 120.927 119.914 0.119 0.000 2.971 134 V HA 0.080 4.200 4.120 -0.000 0.000 0.309 134 V C 0.452 176.600 176.094 0.090 0.000 1.130 134 V CA -0.742 61.675 62.300 0.194 0.000 0.964 134 V CB 2.384 34.340 31.823 0.221 0.000 1.029 134 V HN 0.945 nan 8.190 nan 0.000 0.427 135 W N 2.336 123.598 121.300 -0.065 0.000 2.296 135 W HA -0.238 4.422 4.660 -0.000 0.000 0.282 135 W C 1.028 177.215 176.519 -0.554 0.000 1.207 135 W CA 2.191 59.346 57.345 -0.316 0.000 1.183 135 W CB 0.190 29.307 29.460 -0.573 0.000 1.135 135 W HN 0.554 nan 8.180 nan 0.000 0.557 136 V N 1.426 120.923 119.914 -0.696 0.000 2.221 136 V HA -0.336 3.784 4.120 -0.000 0.000 0.240 136 V C 2.175 177.918 176.094 -0.586 0.000 1.041 136 V CA 2.491 64.373 62.300 -0.697 0.000 0.991 136 V CB -1.195 30.393 31.823 -0.392 0.000 0.634 136 V HN 0.014 nan 8.190 nan 0.000 0.450 137 D N -0.922 119.285 120.400 -0.321 0.000 2.178 137 D HA -0.087 4.552 4.640 -0.000 0.000 0.201 137 D C 0.877 177.070 176.300 -0.178 0.000 0.980 137 D CA 0.987 54.863 54.000 -0.207 0.000 0.842 137 D CB -0.264 40.468 40.800 -0.113 0.000 0.948 137 D HN 0.449 nan 8.370 nan 0.000 0.472 138 C N -0.365 118.825 119.300 -0.182 0.000 2.397 138 C HA 0.386 4.846 4.460 -0.000 0.000 0.343 138 C C 0.076 175.016 174.990 -0.083 0.000 1.188 138 C CA -0.588 58.430 59.018 -0.000 0.000 1.992 138 C CB 0.007 27.836 27.740 0.149 0.000 2.358 138 C HN 0.242 nan 8.230 nan 0.000 0.518 139 Y N 2.326 122.731 120.300 0.176 0.000 2.682 139 Y HA 0.230 4.780 4.550 -0.000 0.000 0.251 139 Y C 1.335 177.698 175.900 0.771 0.000 1.172 139 Y CA -0.444 57.854 58.100 0.330 0.000 1.186 139 Y CB 0.055 38.577 38.460 0.102 0.000 1.216 139 Y HN 0.882 nan 8.280 nan 0.000 0.540 140 C N -0.775 118.971 119.300 0.743 0.000 2.652 140 C HA 0.103 4.563 4.460 -0.000 0.000 0.412 140 C C 2.038 177.380 174.990 0.586 0.000 1.294 140 C CA -0.815 58.580 59.018 0.629 0.000 2.127 140 C CB -0.533 27.482 27.740 0.458 0.000 2.691 140 C HN 0.654 nan 8.230 nan 0.000 0.615 141 F N 2.134 122.061 119.950 -0.038 0.000 2.192 141 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 141 F C 1.778 177.520 175.800 -0.095 0.000 1.079 141 F CA 2.495 60.115 58.000 -0.633 0.000 1.303 141 F CB -0.268 38.140 39.000 -0.986 0.000 1.024 141 F HN 0.709 nan 8.300 nan 0.000 0.494 142 D N -0.533 119.867 120.400 -0.001 0.000 2.091 142 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 142 D C 2.570 178.893 176.300 0.038 0.000 0.980 142 D CA 1.600 55.556 54.000 -0.073 0.000 0.831 142 D CB -1.112 39.664 40.800 -0.040 0.000 0.987 142 D HN 0.318 nan 8.370 nan 0.000 0.460 143 C N 0.872 120.301 119.300 0.216 0.000 2.398 143 C HA -0.187 4.273 4.460 -0.000 0.000 0.279 143 C C 2.466 177.680 174.990 0.373 0.000 1.250 143 C CA 0.272 59.502 59.018 0.353 0.000 1.786 143 C CB -1.231 26.817 27.740 0.514 0.000 2.018 143 C HN 0.269 nan 8.230 nan 0.000 0.494 144 F N 1.703 121.737 119.950 0.141 0.000 2.039 144 F HA -0.096 4.431 4.527 -0.000 0.000 0.294 144 F C 2.572 178.286 175.800 -0.143 0.000 1.130 144 F CA 1.647 59.488 58.000 -0.265 0.000 1.189 144 F CB -0.711 38.104 39.000 -0.309 0.000 0.983 144 F HN 0.036 nan 8.300 nan 0.000 0.471 145 R N -0.210 120.119 120.500 -0.285 0.000 2.133 145 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 145 R C 2.352 178.509 176.300 -0.238 0.000 1.151 145 R CA 2.174 58.053 56.100 -0.369 0.000 0.971 145 R CB -0.612 29.458 30.300 -0.383 0.000 0.866 145 R HN 0.454 nan 8.270 nan 0.000 0.447 146 M N -0.176 119.347 119.600 -0.129 0.000 2.099 146 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 146 M C 2.041 178.268 176.300 -0.122 0.000 1.067 146 M CA 1.560 56.810 55.300 -0.082 0.000 1.124 146 M CB -0.240 32.364 32.600 0.007 0.000 1.353 146 M HN 0.322 nan 8.290 nan 0.000 0.410 147 W N 0.660 121.767 121.300 -0.322 0.000 2.321 147 W HA -0.258 4.402 4.660 -0.000 0.000 0.306 147 W C 0.840 176.913 176.519 -0.744 0.000 1.217 147 W CA 1.523 58.562 57.345 -0.511 0.000 1.257 147 W CB -0.377 28.706 29.460 -0.628 0.000 1.145 147 W HN 0.267 nan 8.180 nan 0.000 0.509 148 F N 0.311 120.085 119.950 -0.293 0.000 2.695 148 F HA 0.301 4.828 4.527 -0.000 0.000 0.303 148 F C 1.821 177.450 175.800 -0.285 0.000 1.091 148 F CA 0.817 58.621 58.000 -0.328 0.000 1.300 148 F CB -0.431 38.287 39.000 -0.469 0.000 1.071 148 F HN -0.014 nan 8.300 nan 0.000 0.578 149 G N 1.921 110.624 108.800 -0.161 0.000 2.295 149 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 149 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 149 G C -0.057 174.785 174.900 -0.097 0.000 1.055 149 G CA -0.063 44.960 45.100 -0.128 0.000 0.922 149 G HN 0.307 nan 8.290 nan 0.000 0.503 150 L N -0.416 120.733 121.223 -0.123 0.000 2.375 150 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 150 L C 0.438 177.265 176.870 -0.072 0.000 1.058 150 L CA -1.163 53.620 54.840 -0.094 0.000 0.803 150 L CB 0.841 42.828 42.059 -0.120 0.000 1.212 150 L HN 0.182 nan 8.230 nan 0.000 0.451 151 D N 0.554 120.942 120.400 -0.020 0.000 2.423 151 D HA 0.349 4.989 4.640 -0.000 0.000 0.255 151 D C -0.320 176.025 176.300 0.076 0.000 1.174 151 D CA -0.598 53.413 54.000 0.018 0.000 1.008 151 D CB 1.003 41.825 40.800 0.037 0.000 1.101 151 D HN 0.272 nan 8.370 nan 0.000 0.516 152 L N 1.536 122.844 121.223 0.141 0.000 2.363 152 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 152 L C -0.912 176.230 176.870 0.454 0.000 1.106 152 L CA -0.012 55.023 54.840 0.326 0.000 0.859 152 L CB -0.862 41.360 42.059 0.271 0.000 1.223 152 L HN 0.736 nan 8.230 nan 0.000 0.446 153 C N 1.028 120.602 119.300 0.458 0.000 3.307 153 C HA 0.338 4.798 4.460 -0.000 0.000 0.333 153 C C 1.209 176.104 174.990 -0.158 0.000 1.291 153 C CA -0.813 58.402 59.018 0.329 0.000 1.273 153 C CB 1.491 29.333 27.740 0.171 0.000 1.580 153 C HN 0.886 nan 8.230 nan 0.000 0.481 154 E N 1.308 121.227 120.200 -0.469 0.000 2.187 154 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 154 E C 2.042 178.446 176.600 -0.326 0.000 1.004 154 E CA 1.814 57.784 56.400 -0.717 0.000 0.813 154 E CB -0.256 29.131 29.700 -0.522 0.000 0.736 154 E HN 0.972 nan 8.360 nan 0.000 0.468 155 G N 1.017 109.726 108.800 -0.151 0.000 2.476 155 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 155 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 155 G C 1.657 176.542 174.900 -0.024 0.000 1.164 155 G CA 1.463 46.521 45.100 -0.070 0.000 0.768 155 G HN 0.208 nan 8.290 nan 0.000 0.560 156 T N 0.926 115.495 114.554 0.024 0.000 2.812 156 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 156 T C 2.233 177.108 174.700 0.290 0.000 1.042 156 T CA 1.029 63.227 62.100 0.163 0.000 1.140 156 T CB -0.205 68.762 68.868 0.165 0.000 0.870 156 T HN 0.144 nan 8.240 nan 0.000 0.445 157 L N 1.289 122.589 121.223 0.128 0.000 2.042 157 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 157 L C 2.003 178.900 176.870 0.046 0.000 1.076 157 L CA 1.675 56.548 54.840 0.055 0.000 0.749 157 L CB -0.853 40.851 42.059 -0.592 0.000 0.893 157 L HN 0.192 nan 8.230 nan 0.000 0.432 158 L N -1.185 119.992 121.223 -0.076 0.000 2.017 158 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 158 L C 2.515 179.349 176.870 -0.060 0.000 1.073 158 L CA 1.505 56.285 54.840 -0.101 0.000 0.745 158 L CB -0.872 41.121 42.059 -0.109 0.000 0.894 158 L HN 0.234 nan 8.230 nan 0.000 0.432 159 L N -1.566 119.666 121.223 0.015 0.000 2.013 159 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 159 L C 2.523 179.357 176.870 -0.060 0.000 1.073 159 L CA 1.807 56.668 54.840 0.034 0.000 0.753 159 L CB -0.678 41.476 42.059 0.158 0.000 0.890 159 L HN 0.445 nan 8.230 nan 0.000 0.432 160 W N 0.290 121.358 121.300 -0.386 0.000 2.335 160 W HA -0.251 4.409 4.660 -0.000 0.000 0.311 160 W C 2.669 178.976 176.519 -0.353 0.000 1.213 160 W CA 1.608 58.456 57.345 -0.828 0.000 1.274 160 W CB -0.669 28.489 29.460 -0.504 0.000 1.148 160 W HN 0.156 nan 8.180 nan 0.000 0.498 161 C N 0.899 120.092 119.300 -0.179 0.000 2.393 161 C HA -0.262 4.198 4.460 -0.000 0.000 0.276 161 C C 2.366 177.082 174.990 -0.456 0.000 1.215 161 C CA 1.656 60.342 59.018 -0.553 0.000 1.743 161 C CB -1.414 25.904 27.740 -0.703 0.000 2.044 161 C HN 0.374 nan 8.230 nan 0.000 0.464 162 D N 0.752 120.980 120.400 -0.287 0.000 2.203 162 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 162 D C 1.926 178.160 176.300 -0.111 0.000 0.997 162 D CA 1.226 55.129 54.000 -0.162 0.000 0.863 162 D CB -0.290 40.453 40.800 -0.095 0.000 0.928 162 D HN 0.399 nan 8.370 nan 0.000 0.458 163 I N 0.616 121.099 120.570 -0.144 0.000 2.400 163 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 163 I C 2.308 178.382 176.117 -0.073 0.000 1.109 163 I CA 0.358 61.644 61.300 -0.022 0.000 1.425 163 I CB -0.611 37.454 38.000 0.108 0.000 1.094 163 I HN -0.016 nan 8.210 nan 0.000 0.425 164 I N 1.422 121.816 120.570 -0.294 0.000 2.286 164 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 164 I C 2.675 178.661 176.117 -0.217 0.000 1.115 164 I CA 1.406 62.504 61.300 -0.336 0.000 1.392 164 I CB -1.868 35.777 38.000 -0.592 0.000 1.065 164 I HN 0.164 nan 8.210 nan 0.000 0.418 165 G N 0.222 108.964 108.800 -0.097 0.000 2.453 165 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 165 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 165 G C 1.543 176.414 174.900 -0.049 0.000 1.201 165 G CA 0.453 45.539 45.100 -0.025 0.000 0.784 165 G HN 0.397 nan 8.290 nan 0.000 0.545 166 Q N -0.354 119.452 119.800 0.010 0.000 2.152 166 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 166 Q C 2.843 178.832 176.000 -0.019 0.000 0.985 166 Q CA 1.958 57.787 55.803 0.043 0.000 0.863 166 Q CB -0.318 28.452 28.738 0.054 0.000 0.904 166 Q HN 0.468 nan 8.270 nan 0.000 0.422 167 T N 0.133 114.629 114.554 -0.096 0.000 2.770 167 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 167 T C 1.987 176.522 174.700 -0.276 0.000 1.039 167 T CA 1.705 63.702 62.100 -0.172 0.000 1.142 167 T CB -0.475 68.233 68.868 -0.267 0.000 0.868 167 T HN 0.526 nan 8.240 nan 0.000 0.435 168 T N -0.419 113.873 114.554 -0.436 0.000 3.051 168 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 168 T C 0.476 174.804 174.700 -0.621 0.000 1.127 168 T CA 0.704 62.443 62.100 -0.601 0.000 1.107 168 T CB -0.593 67.763 68.868 -0.854 0.000 0.898 168 T HN 0.533 nan 8.240 nan 0.000 0.517 169 Y N 2.002 122.264 120.300 -0.063 0.000 2.726 169 Y HA 0.604 5.154 4.550 -0.000 0.000 0.367 169 Y C 0.530 176.409 175.900 -0.035 0.000 1.038 169 Y CA -1.372 56.702 58.100 -0.044 0.000 1.174 169 Y CB 0.242 38.685 38.460 -0.029 0.000 1.265 169 Y HN 0.078 nan 8.280 nan 0.000 0.622 170 R N 0.000 120.537 120.500 0.061 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.118 56.100 0.030 0.000 0.921 170 R CB 0.000 30.328 30.300 0.047 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535