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 3bbn_1_J DATA FIRST_RESID 99 DATA SEQUENCE QKIRIKLRSY WVPLIEDSCK QIMDAARTTN AKTMGPVPLP TKKRIFCVLK DATA SEQUENCE SPHVHKDARF HFEIRTHQRL IDILYPTAQT IDSLMQLDLP AGVDVEVKL 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 99 Q HA 0.000 nan 4.340 nan 0.000 0.214 99 Q C 0.000 176.013 176.000 0.021 0.000 1.003 99 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 99 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 100 K N 1.172 121.585 120.400 0.021 0.000 2.057 100 K HA 0.278 4.598 4.320 0.000 0.000 0.209 100 K C 0.779 177.376 176.600 -0.004 0.000 1.028 100 K CA 1.113 57.405 56.287 0.009 0.000 0.950 100 K CB -0.018 32.483 32.500 0.002 0.000 0.784 100 K HN 0.423 nan 8.250 nan 0.000 0.448 101 I N 0.393 120.955 120.570 -0.013 0.000 2.396 101 I HA 0.309 4.479 4.170 0.000 0.000 0.289 101 I C -0.277 175.835 176.117 -0.008 0.000 1.056 101 I CA -0.525 60.765 61.300 -0.016 0.000 1.365 101 I CB 1.033 39.016 38.000 -0.028 0.000 1.407 101 I HN 0.001 nan 8.210 nan 0.000 0.509 102 R N 8.078 128.574 120.500 -0.006 0.000 2.343 102 R HA 0.677 5.017 4.340 0.000 0.000 0.320 102 R C -0.886 175.411 176.300 -0.005 0.000 0.956 102 R CA -0.687 55.410 56.100 -0.003 0.000 0.836 102 R CB 1.307 31.606 30.300 -0.001 0.000 1.151 102 R HN 0.916 nan 8.270 nan 0.000 0.450 103 I N 0.858 121.425 120.570 -0.004 0.000 2.433 103 I HA 0.544 4.714 4.170 0.000 0.000 0.292 103 I C -0.880 175.234 176.117 -0.004 0.000 1.001 103 I CA -1.094 60.203 61.300 -0.005 0.000 1.119 103 I CB 1.949 39.945 38.000 -0.006 0.000 1.289 103 I HN 0.327 nan 8.210 nan 0.000 0.438 104 K N 5.756 126.153 120.400 -0.005 0.000 2.265 104 K HA 0.632 4.952 4.320 0.000 0.000 0.267 104 K C -1.523 175.072 176.600 -0.008 0.000 0.994 104 K CA -0.347 55.937 56.287 -0.005 0.000 0.860 104 K CB 1.281 33.778 32.500 -0.005 0.000 1.099 104 K HN 0.661 nan 8.250 nan 0.000 0.448 105 L N 5.056 126.276 121.223 -0.006 0.000 2.276 105 L HA 0.508 4.848 4.340 0.000 0.000 0.286 105 L C -0.232 176.631 176.870 -0.013 0.000 1.024 105 L CA -0.150 54.684 54.840 -0.009 0.000 0.826 105 L CB 1.348 43.406 42.059 -0.002 0.000 1.211 105 L HN 0.473 nan 8.230 nan 0.000 0.422 106 R N 2.081 122.560 120.500 -0.035 0.000 2.494 106 R HA 0.828 5.168 4.340 0.000 0.000 0.305 106 R C -0.370 175.853 176.300 -0.128 0.000 0.959 106 R CA -0.451 55.607 56.100 -0.070 0.000 0.864 106 R CB 2.176 32.424 30.300 -0.086 0.000 1.159 106 R HN 0.778 nan 8.270 nan 0.000 0.446 107 S N 0.920 116.523 115.700 -0.162 0.000 3.070 107 S HA 0.380 4.850 4.470 0.000 0.000 0.320 107 S C -0.606 173.788 174.600 -0.343 0.000 1.215 107 S CA -0.599 57.457 58.200 -0.240 0.000 0.956 107 S CB 0.620 63.811 63.200 -0.014 0.000 1.337 107 S HN 0.514 nan 8.310 nan 0.000 0.639 108 Y N -1.521 118.849 120.300 0.116 0.000 2.701 108 Y HA 0.506 5.056 4.550 0.000 0.000 0.275 108 Y C 0.087 176.147 175.900 0.267 0.000 1.133 108 Y CA -0.748 57.400 58.100 0.079 0.000 1.241 108 Y CB 0.066 38.561 38.460 0.058 0.000 1.389 108 Y HN 0.617 nan 8.280 nan 0.000 0.486 109 W N 1.533 122.994 121.300 0.268 0.000 2.417 109 W HA 0.425 5.085 4.660 0.000 0.000 0.317 109 W C 1.177 177.828 176.519 0.220 0.000 1.121 109 W CA -1.417 56.070 57.345 0.237 0.000 1.208 109 W CB 1.431 30.980 29.460 0.149 0.000 1.253 109 W HN -0.129 nan 8.180 nan 0.000 0.533 110 V N 3.534 123.450 119.914 0.004 0.000 2.453 110 V HA -0.082 4.038 4.120 0.000 0.000 0.247 110 V C -1.063 174.867 176.094 -0.273 0.000 1.048 110 V CA 1.262 63.450 62.300 -0.187 0.000 1.049 110 V CB -1.877 29.745 31.823 -0.336 0.000 0.672 110 V HN 0.421 nan 8.190 nan 0.000 0.457 111 P HA 0.090 nan 4.420 nan 0.000 0.237 111 P C 1.667 178.864 177.300 -0.172 0.000 1.178 111 P CA 0.904 63.767 63.100 -0.394 0.000 0.766 111 P CB 0.020 31.326 31.700 -0.657 0.000 0.876 112 L N -1.101 120.092 121.223 -0.050 0.000 2.168 112 L HA 0.008 4.348 4.340 0.000 0.000 0.203 112 L C 2.205 179.098 176.870 0.039 0.000 1.078 112 L CA 0.942 55.824 54.840 0.071 0.000 0.780 112 L CB -0.583 41.598 42.059 0.204 0.000 0.939 112 L HN -0.059 nan 8.230 nan 0.000 0.451 113 I N -2.559 118.029 120.570 0.030 0.000 2.406 113 I HA -0.147 4.023 4.170 0.000 0.000 0.249 113 I C 2.245 178.356 176.117 -0.010 0.000 1.122 113 I CA 1.161 62.471 61.300 0.017 0.000 1.431 113 I CB -0.500 37.517 38.000 0.028 0.000 1.087 113 I HN 0.196 nan 8.210 nan 0.000 0.424 114 E N 1.403 121.580 120.200 -0.038 0.000 2.268 114 E HA -0.206 4.144 4.350 0.000 0.000 0.195 114 E C 1.112 177.689 176.600 -0.038 0.000 0.995 114 E CA 1.260 57.630 56.400 -0.049 0.000 0.836 114 E CB 0.104 29.756 29.700 -0.081 0.000 0.763 114 E HN 0.546 nan 8.360 nan 0.000 0.491 115 D N -1.219 119.162 120.400 -0.031 0.000 2.327 115 D HA 0.031 4.671 4.640 0.000 0.000 0.205 115 D C 1.537 177.834 176.300 -0.006 0.000 0.989 115 D CA 0.374 54.362 54.000 -0.020 0.000 0.873 115 D CB 0.367 41.157 40.800 -0.018 0.000 0.955 115 D HN -0.054 nan 8.370 nan 0.000 0.515 116 S N -0.806 114.894 115.700 -0.000 0.000 2.439 116 S HA -0.060 4.410 4.470 0.000 0.000 0.224 116 S C 1.862 176.463 174.600 0.001 0.000 1.029 116 S CA 0.075 58.278 58.200 0.006 0.000 0.946 116 S CB 0.002 63.210 63.200 0.014 0.000 0.797 116 S HN 0.419 nan 8.310 nan 0.000 0.504 117 C N 1.617 120.915 119.300 -0.004 0.000 2.495 117 C HA 0.248 4.708 4.460 0.000 0.000 0.275 117 C C 2.358 177.343 174.990 -0.007 0.000 1.392 117 C CA 0.573 59.588 59.018 -0.005 0.000 1.766 117 C CB -0.834 26.902 27.740 -0.008 0.000 1.933 117 C HN 0.370 nan 8.230 nan 0.000 0.519 118 K N 0.478 120.872 120.400 -0.010 0.000 2.305 118 K HA -0.006 4.314 4.320 0.000 0.000 0.199 118 K C 2.065 178.661 176.600 -0.006 0.000 1.047 118 K CA 0.965 57.246 56.287 -0.010 0.000 0.976 118 K CB -0.231 32.260 32.500 -0.015 0.000 0.765 118 K HN 0.465 nan 8.250 nan 0.000 0.474 119 Q N 0.010 119.808 119.800 -0.004 0.000 2.331 119 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 119 Q C 0.876 176.876 176.000 0.000 0.000 0.944 119 Q CA 0.976 56.778 55.803 -0.001 0.000 0.892 119 Q CB 0.222 28.961 28.738 0.002 0.000 0.983 119 Q HN 0.351 nan 8.270 nan 0.000 0.482 120 I N -0.096 120.473 120.570 -0.001 0.000 3.749 120 I HA 0.046 4.216 4.170 0.000 0.000 0.314 120 I C 1.574 177.692 176.117 0.000 0.000 1.267 120 I CA 0.242 61.542 61.300 -0.000 0.000 1.169 120 I CB -0.024 37.975 38.000 -0.001 0.000 1.009 120 I HN 0.273 nan 8.210 nan 0.000 0.444 121 M N -0.115 119.485 119.600 -0.000 0.000 2.777 121 M HA 0.050 4.530 4.480 0.000 0.000 0.244 121 M C 1.063 177.364 176.300 0.001 0.000 1.457 121 M CA 0.863 56.164 55.300 0.000 0.000 1.174 121 M CB 0.502 33.100 32.600 -0.002 0.000 1.321 121 M HN 0.066 nan 8.290 nan 0.000 0.546 122 D N 0.795 121.196 120.400 0.000 0.000 2.234 122 D HA 0.062 4.702 4.640 0.000 0.000 0.205 122 D C 1.452 177.753 176.300 0.003 0.000 0.962 122 D CA 1.129 55.130 54.000 0.001 0.000 0.855 122 D CB 0.235 41.035 40.800 -0.000 0.000 0.951 122 D HN 0.412 nan 8.370 nan 0.000 0.500 123 A N 0.196 123.018 122.820 0.003 0.000 2.238 123 A HA 0.424 4.744 4.320 0.000 0.000 0.210 123 A C 1.880 179.467 177.584 0.005 0.000 1.179 123 A CA 0.739 52.779 52.037 0.004 0.000 0.827 123 A CB 0.266 19.268 19.000 0.003 0.000 0.856 123 A HN 0.158 nan 8.150 nan 0.000 0.488 124 A N -0.713 122.111 122.820 0.005 0.000 2.197 124 A HA 0.243 4.563 4.320 0.000 0.000 0.210 124 A C 1.961 179.553 177.584 0.013 0.000 1.180 124 A CA 0.211 52.253 52.037 0.008 0.000 0.846 124 A CB -0.043 18.960 19.000 0.006 0.000 0.884 124 A HN 0.375 nan 8.150 nan 0.000 0.487 125 R N -1.288 119.218 120.500 0.011 0.000 2.223 125 R HA 0.015 4.355 4.340 0.000 0.000 0.198 125 R C 1.844 178.152 176.300 0.013 0.000 0.984 125 R CA 1.244 57.352 56.100 0.013 0.000 1.018 125 R CB -0.107 30.198 30.300 0.009 0.000 0.945 125 R HN 0.390 nan 8.270 nan 0.000 0.479 126 T N 0.054 114.615 114.554 0.011 0.000 3.088 126 T HA -0.036 4.314 4.350 0.000 0.000 0.259 126 T C 1.697 176.404 174.700 0.013 0.000 1.122 126 T CA 1.419 63.525 62.100 0.010 0.000 1.095 126 T CB 0.063 68.936 68.868 0.007 0.000 0.930 126 T HN 0.414 nan 8.240 nan 0.000 0.508 127 T N -1.042 113.521 114.554 0.015 0.000 2.755 127 T HA 0.189 4.539 4.350 0.000 0.000 0.251 127 T C 1.584 176.300 174.700 0.028 0.000 1.044 127 T CA 1.199 63.310 62.100 0.018 0.000 1.154 127 T CB -0.137 68.741 68.868 0.016 0.000 0.866 127 T HN 0.435 nan 8.240 nan 0.000 0.416 128 N N -0.087 118.635 118.700 0.037 0.000 2.714 128 N HA 0.469 5.209 4.740 0.000 0.000 0.312 128 N C -0.479 175.062 175.510 0.053 0.000 1.297 128 N CA 0.227 53.308 53.050 0.052 0.000 1.582 128 N CB -0.030 38.508 38.487 0.084 0.000 0.778 128 N HN 0.518 nan 8.380 nan 0.000 1.341 129 A N 0.909 123.776 122.820 0.077 0.000 2.296 129 A HA 0.435 4.755 4.320 0.000 0.000 0.264 129 A C -0.460 177.152 177.584 0.046 0.000 1.097 129 A CA -0.009 52.070 52.037 0.070 0.000 0.811 129 A CB 0.144 19.218 19.000 0.124 0.000 1.072 129 A HN 0.431 nan 8.150 nan 0.000 0.495 130 K N 0.137 120.559 120.400 0.037 0.000 2.202 130 K HA 0.437 4.757 4.320 0.000 0.000 0.264 130 K C -0.097 176.519 176.600 0.027 0.000 1.010 130 K CA 0.173 56.475 56.287 0.025 0.000 0.940 130 K CB 0.740 33.250 32.500 0.017 0.000 0.983 130 K HN 0.812 nan 8.250 nan 0.000 0.475 131 T N -1.312 113.254 114.554 0.018 0.000 2.887 131 T HA 0.445 4.795 4.350 0.000 0.000 0.288 131 T C -0.081 174.626 174.700 0.011 0.000 1.021 131 T CA -1.144 60.965 62.100 0.016 0.000 1.000 131 T CB 1.026 69.901 68.868 0.012 0.000 1.034 131 T HN 0.196 nan 8.240 nan 0.000 0.467 132 M N 2.743 122.349 119.600 0.010 0.000 2.162 132 M HA 0.346 4.826 4.480 0.000 0.000 0.356 132 M C 1.187 177.489 176.300 0.003 0.000 1.303 132 M CA -0.487 54.817 55.300 0.006 0.000 1.116 132 M CB 0.341 32.945 32.600 0.007 0.000 1.632 132 M HN 1.072 nan 8.290 nan 0.000 0.469 133 G N 4.720 113.520 108.800 0.000 0.000 2.647 133 G HA2 0.188 4.148 3.960 0.000 0.000 0.234 133 G HA3 0.188 4.148 3.960 0.000 0.000 0.234 133 G C -2.387 172.510 174.900 -0.005 0.000 1.252 133 G CA -0.802 44.296 45.100 -0.003 0.000 0.846 133 G HN 0.468 nan 8.290 nan 0.000 0.589 134 P HA 0.101 nan 4.420 nan 0.000 0.257 134 P C -0.192 177.102 177.300 -0.011 0.000 1.269 134 P CA -0.085 63.010 63.100 -0.010 0.000 1.122 134 P CB 0.593 32.285 31.700 -0.014 0.000 1.285 135 V N 6.543 126.453 119.914 -0.007 0.000 2.348 135 V HA 0.404 4.524 4.120 0.000 0.000 0.270 135 V C -2.350 173.741 176.094 -0.005 0.000 1.037 135 V CA -2.547 59.749 62.300 -0.007 0.000 0.872 135 V CB 1.072 32.893 31.823 -0.003 0.000 1.002 135 V HN 0.295 nan 8.190 nan 0.000 0.464 136 P HA 0.398 nan 4.420 nan 0.000 0.286 136 P C -0.713 176.589 177.300 0.003 0.000 1.269 136 P CA -0.397 62.700 63.100 -0.005 0.000 0.787 136 P CB 0.951 32.641 31.700 -0.017 0.000 0.920 137 L N 2.861 124.091 121.223 0.012 0.000 2.399 137 L HA 0.748 5.088 4.340 0.000 0.000 0.265 137 L C -2.086 174.800 176.870 0.027 0.000 1.089 137 L CA -2.377 52.473 54.840 0.017 0.000 0.802 137 L CB -0.652 41.417 42.059 0.017 0.000 1.180 137 L HN 0.212 nan 8.230 nan 0.000 0.454 138 P HA 0.013 nan 4.420 nan 0.000 0.264 138 P C -0.495 176.839 177.300 0.058 0.000 1.183 138 P CA 0.007 63.131 63.100 0.039 0.000 0.763 138 P CB 0.269 31.988 31.700 0.032 0.000 0.807 139 T N 2.996 117.599 114.554 0.081 0.000 2.884 139 T HA 0.126 4.476 4.350 0.000 0.000 0.298 139 T C 0.508 175.260 174.700 0.087 0.000 0.998 139 T CA -0.057 62.112 62.100 0.115 0.000 1.124 139 T CB 0.389 69.375 68.868 0.197 0.000 0.931 139 T HN 0.275 nan 8.240 nan 0.000 0.531 140 K N 2.982 123.429 120.400 0.079 0.000 2.231 140 K HA 0.208 4.528 4.320 0.000 0.000 0.255 140 K C -0.087 176.562 176.600 0.082 0.000 1.108 140 K CA -0.304 56.025 56.287 0.071 0.000 0.997 140 K CB 0.136 32.673 32.500 0.062 0.000 1.549 140 K HN 0.355 nan 8.250 nan 0.000 0.419 141 K N 3.722 124.171 120.400 0.082 0.000 2.248 141 K HA 0.249 4.569 4.320 0.000 0.000 0.281 141 K C -0.601 176.059 176.600 0.101 0.000 1.054 141 K CA -0.524 55.814 56.287 0.085 0.000 0.903 141 K CB 0.648 33.192 32.500 0.073 0.000 1.077 141 K HN 0.470 nan 8.250 nan 0.000 0.474 142 R N 3.172 123.755 120.500 0.139 0.000 2.540 142 R HA 0.470 4.810 4.340 0.000 0.000 0.287 142 R C -0.741 175.662 176.300 0.173 0.000 0.980 142 R CA -0.984 55.242 56.100 0.211 0.000 0.966 142 R CB 1.159 31.668 30.300 0.349 0.000 1.106 142 R HN 0.464 nan 8.270 nan 0.000 0.480 143 I N 3.534 124.224 120.570 0.200 0.000 2.497 143 I HA 0.372 4.542 4.170 0.000 0.000 0.284 143 I C -1.677 174.558 176.117 0.197 0.000 1.060 143 I CA -0.616 60.726 61.300 0.069 0.000 1.071 143 I CB 1.000 39.014 38.000 0.025 0.000 1.216 143 I HN 0.561 nan 8.210 nan 0.000 0.442 144 F N 5.147 125.134 119.950 0.062 0.000 2.601 144 F HA 0.819 5.346 4.527 0.000 0.000 0.309 144 F C -0.946 174.849 175.800 -0.008 0.000 1.089 144 F CA -0.926 57.104 58.000 0.049 0.000 0.940 144 F CB 0.660 39.711 39.000 0.086 0.000 1.273 144 F HN 0.302 nan 8.300 nan 0.000 0.450 145 C N 1.797 121.170 119.300 0.122 0.000 2.399 145 C HA 0.942 5.402 4.460 0.000 0.000 0.348 145 C C -0.225 174.792 174.990 0.045 0.000 1.183 145 C CA -0.744 58.253 59.018 -0.035 0.000 2.023 145 C CB 1.668 29.393 27.740 -0.024 0.000 2.361 145 C HN 0.833 nan 8.230 nan 0.000 0.521 146 V N 1.651 121.536 119.914 -0.049 0.000 3.048 146 V HA 0.401 4.521 4.120 0.000 0.000 0.303 146 V C -0.739 175.358 176.094 0.005 0.000 1.214 146 V CA -0.495 61.837 62.300 0.054 0.000 0.984 146 V CB 2.128 34.093 31.823 0.238 0.000 1.054 146 V HN 0.788 nan 8.190 nan 0.000 0.430 147 L N 3.151 124.393 121.223 0.032 0.000 2.380 147 L HA 0.335 4.675 4.340 0.000 0.000 0.273 147 L C 1.274 178.139 176.870 -0.007 0.000 1.138 147 L CA 0.343 55.193 54.840 0.017 0.000 0.832 147 L CB 1.036 43.113 42.059 0.029 0.000 1.124 147 L HN 0.796 nan 8.230 nan 0.000 0.454 148 K N 1.600 121.970 120.400 -0.051 0.000 2.044 148 K HA 0.010 4.330 4.320 0.000 0.000 0.204 148 K C 0.765 177.336 176.600 -0.048 0.000 1.045 148 K CA 0.324 56.537 56.287 -0.123 0.000 0.951 148 K CB 0.216 32.551 32.500 -0.275 0.000 0.738 148 K HN 0.565 nan 8.250 nan 0.000 0.443 149 S N 0.890 116.598 115.700 0.013 0.000 2.548 149 S HA 0.164 4.634 4.470 0.000 0.000 0.277 149 S C -2.090 172.559 174.600 0.080 0.000 1.315 149 S CA -1.436 56.809 58.200 0.076 0.000 1.050 149 S CB 1.044 64.367 63.200 0.205 0.000 0.918 149 S HN 0.082 nan 8.310 nan 0.000 0.497 150 P HA 0.097 nan 4.420 nan 0.000 0.239 150 P C -0.179 177.209 177.300 0.147 0.000 1.184 150 P CA 0.882 64.029 63.100 0.079 0.000 0.760 150 P CB 0.142 31.871 31.700 0.048 0.000 0.884 151 H N -1.940 117.123 119.070 -0.011 0.000 4.003 151 H HA 0.359 4.915 4.556 0.000 0.000 0.368 151 H C -0.470 174.793 175.328 -0.108 0.000 1.587 151 H CA -0.663 55.349 56.048 -0.061 0.000 1.281 151 H CB 0.363 30.074 29.762 -0.084 0.000 1.104 151 H HN -0.520 nan 8.280 nan 0.000 0.776 152 V N 3.093 122.678 119.914 -0.548 0.000 2.302 152 V HA 0.183 4.303 4.120 0.000 0.000 0.244 152 V C -0.585 175.194 176.094 -0.524 0.000 1.160 152 V CA 0.363 62.370 62.300 -0.488 0.000 1.127 152 V CB -1.004 30.510 31.823 -0.516 0.000 1.253 152 V HN 0.543 nan 8.190 nan 0.000 0.496 153 H N 3.490 122.533 119.070 -0.045 0.000 2.733 153 H HA 0.219 4.775 4.556 0.000 0.000 0.230 153 H C 0.978 176.298 175.328 -0.013 0.000 1.402 153 H CA -0.781 55.258 56.048 -0.015 0.000 1.464 153 H CB 0.923 30.687 29.762 0.004 0.000 1.877 153 H HN 0.287 nan 8.280 nan 0.000 0.593 154 K N 0.834 121.278 120.400 0.073 0.000 2.281 154 K HA -0.068 4.252 4.320 0.000 0.000 0.203 154 K C 0.627 177.256 176.600 0.049 0.000 1.046 154 K CA 0.771 57.083 56.287 0.042 0.000 0.938 154 K CB 0.291 32.801 32.500 0.016 0.000 0.737 154 K HN 0.705 nan 8.250 nan 0.000 0.458 155 D N -1.281 119.157 120.400 0.064 0.000 2.478 155 D HA 0.145 4.785 4.640 0.000 0.000 0.269 155 D C 0.255 176.587 176.300 0.053 0.000 1.232 155 D CA 0.339 54.367 54.000 0.046 0.000 1.059 155 D CB 0.610 41.432 40.800 0.036 0.000 1.104 155 D HN -0.034 nan 8.370 nan 0.000 0.566 156 A N -0.497 122.354 122.820 0.052 0.000 2.872 156 A HA -0.205 4.115 4.320 0.000 0.000 0.273 156 A C 0.567 178.252 177.584 0.170 0.000 1.442 156 A CA 0.962 53.059 52.037 0.100 0.000 0.801 156 A CB -1.914 17.135 19.000 0.081 0.000 1.031 156 A HN 0.714 nan 8.150 nan 0.000 0.582 157 R N -0.525 120.036 120.500 0.102 0.000 2.389 157 R HA 0.605 4.945 4.340 0.000 0.000 0.295 157 R C -0.283 176.073 176.300 0.094 0.000 1.075 157 R CA -0.301 55.848 56.100 0.081 0.000 1.005 157 R CB 0.200 30.510 30.300 0.017 0.000 0.987 157 R HN 0.215 nan 8.270 nan 0.000 0.452 158 F N 1.486 121.212 119.950 -0.372 0.000 2.213 158 F HA 0.300 4.827 4.527 0.000 0.000 0.297 158 F C 0.589 175.917 175.800 -0.786 0.000 1.094 158 F CA -0.386 57.206 58.000 -0.681 0.000 1.121 158 F CB 0.231 38.840 39.000 -0.652 0.000 1.622 158 F HN 0.719 nan 8.300 nan 0.000 0.521 159 H N -1.691 117.125 119.070 -0.422 0.000 2.877 159 H HA 0.547 5.103 4.556 0.000 0.000 0.347 159 H C -1.877 173.151 175.328 -0.501 0.000 1.042 159 H CA -1.447 54.301 56.048 -0.500 0.000 1.276 159 H CB 0.158 29.741 29.762 -0.298 0.000 1.681 159 H HN 0.106 nan 8.280 nan 0.000 0.521 160 F N 0.667 120.474 119.950 -0.238 0.000 2.482 160 F HA 0.493 5.020 4.527 0.000 0.000 0.331 160 F C 0.360 175.873 175.800 -0.477 0.000 1.115 160 F CA -0.893 56.900 58.000 -0.346 0.000 0.955 160 F CB 2.126 40.859 39.000 -0.445 0.000 1.136 160 F HN 0.672 nan 8.300 nan 0.000 0.452 161 E N 2.959 123.138 120.200 -0.035 0.000 2.187 161 E HA 0.558 4.908 4.350 0.000 0.000 0.268 161 E C -1.318 175.278 176.600 -0.007 0.000 0.896 161 E CA -0.624 55.747 56.400 -0.049 0.000 0.766 161 E CB 2.052 31.740 29.700 -0.019 0.000 1.142 161 E HN 0.707 nan 8.360 nan 0.000 0.408 162 I N 4.732 125.331 120.570 0.047 0.000 2.595 162 I HA 0.321 4.491 4.170 0.000 0.000 0.275 162 I C -0.926 175.248 176.117 0.096 0.000 1.092 162 I CA -0.546 60.790 61.300 0.059 0.000 1.145 162 I CB 0.183 38.273 38.000 0.149 0.000 1.276 162 I HN 0.419 nan 8.210 nan 0.000 0.497 163 R N 4.614 125.135 120.500 0.036 0.000 2.248 163 R HA 0.246 4.586 4.340 0.000 0.000 0.337 163 R C -0.344 175.877 176.300 -0.132 0.000 1.085 163 R CA -0.104 55.945 56.100 -0.084 0.000 0.934 163 R CB 0.352 30.520 30.300 -0.219 0.000 1.034 163 R HN 0.444 nan 8.270 nan 0.000 0.465 164 T N 3.679 118.212 114.554 -0.034 0.000 3.151 164 T HA 0.120 4.470 4.350 0.000 0.000 0.332 164 T C -0.234 174.454 174.700 -0.021 0.000 1.245 164 T CA -0.520 61.564 62.100 -0.025 0.000 1.019 164 T CB -0.232 68.660 68.868 0.039 0.000 1.109 164 T HN 0.475 nan 8.240 nan 0.000 0.621 165 H N 2.624 121.730 119.070 0.060 0.000 2.944 165 H HA 0.244 4.800 4.556 0.000 0.000 0.278 165 H C 0.474 175.803 175.328 0.001 0.000 1.083 165 H CA -0.432 55.638 56.048 0.035 0.000 1.479 165 H CB 0.521 30.310 29.762 0.046 0.000 1.486 165 H HN 0.459 nan 8.280 nan 0.000 0.493 166 Q N 3.881 123.752 119.800 0.119 0.000 2.312 166 Q HA 0.455 4.795 4.340 0.000 0.000 0.263 166 Q C -0.281 175.743 176.000 0.040 0.000 0.995 166 Q CA -0.998 54.837 55.803 0.054 0.000 0.853 166 Q CB 2.464 31.223 28.738 0.035 0.000 1.300 166 Q HN 0.691 nan 8.270 nan 0.000 0.448 167 R N 1.142 121.655 120.500 0.022 0.000 2.698 167 R HA 0.724 5.064 4.340 0.000 0.000 0.275 167 R C -1.791 174.512 176.300 0.005 0.000 1.001 167 R CA -0.988 55.118 56.100 0.010 0.000 0.896 167 R CB 1.154 31.455 30.300 0.002 0.000 1.218 167 R HN 0.419 nan 8.270 nan 0.000 0.462 168 L N 2.490 123.715 121.223 0.003 0.000 2.354 168 L HA 0.676 5.016 4.340 0.000 0.000 0.269 168 L C -1.129 175.741 176.870 -0.000 0.000 1.005 168 L CA -0.969 53.872 54.840 0.002 0.000 0.819 168 L CB 2.076 44.137 42.059 0.003 0.000 1.311 168 L HN 0.819 nan 8.230 nan 0.000 0.423 169 I N 2.794 123.364 120.570 0.000 0.000 2.610 169 I HA 0.417 4.587 4.170 0.000 0.000 0.289 169 I C -1.841 174.277 176.117 0.002 0.000 1.163 169 I CA -0.323 60.977 61.300 0.000 0.000 1.044 169 I CB 1.591 39.590 38.000 -0.001 0.000 1.251 169 I HN 0.517 nan 8.210 nan 0.000 0.424 170 D N 7.860 128.263 120.400 0.004 0.000 2.362 170 D HA 0.525 5.165 4.640 0.000 0.000 0.247 170 D C -0.652 175.655 176.300 0.010 0.000 1.050 170 D CA -0.018 53.986 54.000 0.006 0.000 0.839 170 D CB 2.644 43.449 40.800 0.008 0.000 1.283 170 D HN 0.277 nan 8.370 nan 0.000 0.477 171 I N 2.001 122.577 120.570 0.011 0.000 2.392 171 I HA 0.115 4.285 4.170 0.000 0.000 0.295 171 I C 1.278 177.414 176.117 0.032 0.000 0.985 171 I CA -0.481 60.829 61.300 0.018 0.000 1.221 171 I CB 1.409 39.413 38.000 0.008 0.000 1.366 171 I HN 0.216 nan 8.210 nan 0.000 0.467 172 L N 4.939 126.194 121.223 0.053 0.000 2.007 172 L HA -0.039 4.301 4.340 0.000 0.000 0.205 172 L C 0.143 177.103 176.870 0.149 0.000 1.073 172 L CA 1.594 56.484 54.840 0.084 0.000 0.744 172 L CB -0.461 41.646 42.059 0.079 0.000 0.898 172 L HN 0.543 nan 8.230 nan 0.000 0.435 173 Y N 1.564 121.863 120.300 -0.001 0.000 2.326 173 Y HA 0.408 4.958 4.550 0.000 0.000 0.331 173 Y C -2.290 173.610 175.900 -0.000 0.000 0.962 173 Y CA -3.469 54.630 58.100 -0.001 0.000 1.167 173 Y CB 1.032 39.492 38.460 -0.001 0.000 1.148 173 Y HN -0.024 nan 8.280 nan 0.000 0.463 174 P HA 0.147 nan 4.420 nan 0.000 0.273 174 P C -0.732 176.294 177.300 -0.456 0.000 1.428 174 P CA 0.063 62.957 63.100 -0.343 0.000 0.995 174 P CB 0.563 32.109 31.700 -0.258 0.000 1.286 175 T N 1.545 115.959 114.554 -0.233 0.000 2.912 175 T HA 0.397 4.747 4.350 0.000 0.000 0.280 175 T C 1.682 176.337 174.700 -0.076 0.000 0.989 175 T CA -0.268 61.758 62.100 -0.124 0.000 0.995 175 T CB 1.337 70.220 68.868 0.026 0.000 1.077 175 T HN 0.247 nan 8.240 nan 0.000 0.531 176 A N 0.733 123.531 122.820 -0.037 0.000 1.969 176 A HA -0.103 4.217 4.320 0.000 0.000 0.218 176 A C 2.233 179.808 177.584 -0.015 0.000 1.169 176 A CA 1.076 53.098 52.037 -0.026 0.000 0.635 176 A CB -0.602 18.392 19.000 -0.010 0.000 0.810 176 A HN 0.850 nan 8.150 nan 0.000 0.445 177 Q N -1.090 118.707 119.800 -0.005 0.000 2.432 177 Q HA -0.020 4.320 4.340 0.000 0.000 0.205 177 Q C 1.101 177.099 176.000 -0.003 0.000 0.945 177 Q CA 1.461 57.264 55.803 0.000 0.000 0.924 177 Q CB -0.625 28.119 28.738 0.009 0.000 1.016 177 Q HN 0.481 nan 8.270 nan 0.000 0.503 178 T N 1.080 115.627 114.554 -0.011 0.000 3.035 178 T HA 0.120 4.470 4.350 0.000 0.000 0.259 178 T C 1.792 176.480 174.700 -0.020 0.000 1.078 178 T CA 0.121 62.213 62.100 -0.014 0.000 1.132 178 T CB 0.177 69.033 68.868 -0.020 0.000 0.900 178 T HN 0.148 nan 8.240 nan 0.000 0.480 179 I N 2.012 122.566 120.570 -0.027 0.000 2.500 179 I HA -0.017 4.153 4.170 0.000 0.000 0.252 179 I C 1.725 177.832 176.117 -0.017 0.000 1.142 179 I CA 1.003 62.288 61.300 -0.026 0.000 1.451 179 I CB -0.856 37.123 38.000 -0.034 0.000 1.093 179 I HN 0.179 nan 8.210 nan 0.000 0.430 180 D N 0.447 120.839 120.400 -0.013 0.000 2.317 180 D HA -0.032 4.608 4.640 0.000 0.000 0.211 180 D C 2.098 178.395 176.300 -0.005 0.000 0.966 180 D CA 0.692 54.687 54.000 -0.008 0.000 0.876 180 D CB 0.508 41.305 40.800 -0.005 0.000 0.927 180 D HN 0.227 nan 8.370 nan 0.000 0.519 181 S N 0.225 115.921 115.700 -0.006 0.000 2.384 181 S HA 0.020 4.490 4.470 0.000 0.000 0.217 181 S C 1.897 176.495 174.600 -0.004 0.000 1.041 181 S CA -0.002 58.196 58.200 -0.003 0.000 0.948 181 S CB 0.128 63.327 63.200 -0.002 0.000 0.872 181 S HN 0.046 nan 8.310 nan 0.000 0.512 182 L N 1.433 122.652 121.223 -0.006 0.000 2.201 182 L HA 0.140 4.480 4.340 0.000 0.000 0.212 182 L C 2.243 179.110 176.870 -0.006 0.000 1.105 182 L CA 1.343 56.179 54.840 -0.006 0.000 0.775 182 L CB -0.501 41.552 42.059 -0.009 0.000 0.913 182 L HN 0.332 nan 8.230 nan 0.000 0.440 183 M N -1.764 117.831 119.600 -0.007 0.000 2.388 183 M HA -0.140 4.340 4.480 0.000 0.000 0.265 183 M C 2.056 178.354 176.300 -0.004 0.000 1.088 183 M CA 1.063 56.359 55.300 -0.007 0.000 1.134 183 M CB 0.307 32.902 32.600 -0.009 0.000 1.384 183 M HN 0.189 nan 8.290 nan 0.000 0.447 184 Q N 0.187 119.985 119.800 -0.003 0.000 2.376 184 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 184 Q C 0.288 176.288 176.000 0.001 0.000 0.921 184 Q CA 0.553 56.355 55.803 -0.001 0.000 0.911 184 Q CB 0.242 28.979 28.738 -0.001 0.000 1.032 184 Q HN 0.401 nan 8.270 nan 0.000 0.510 185 L N 2.274 123.498 121.223 0.001 0.000 2.437 185 L HA 0.142 4.482 4.340 0.000 0.000 0.243 185 L C -1.016 175.856 176.870 0.003 0.000 1.346 185 L CA 0.434 55.276 54.840 0.003 0.000 1.233 185 L CB -0.057 42.004 42.059 0.002 0.000 1.436 185 L HN 0.008 nan 8.230 nan 0.000 0.416 186 D N 2.782 123.185 120.400 0.004 0.000 2.631 186 D HA 0.075 4.715 4.640 0.000 0.000 0.227 186 D C 1.024 177.330 176.300 0.009 0.000 1.146 186 D CA -0.091 53.912 54.000 0.005 0.000 1.009 186 D CB 1.045 41.847 40.800 0.004 0.000 1.057 186 D HN 0.330 nan 8.370 nan 0.000 0.509 187 L N 0.580 121.810 121.223 0.011 0.000 2.416 187 L HA 0.149 4.489 4.340 0.000 0.000 0.216 187 L C -1.251 175.631 176.870 0.020 0.000 1.098 187 L CA 0.138 54.987 54.840 0.015 0.000 0.840 187 L CB -1.540 40.528 42.059 0.015 0.000 0.981 187 L HN 0.055 nan 8.230 nan 0.000 0.462 188 P HA 0.008 nan 4.420 nan 0.000 0.261 188 P C 0.464 177.781 177.300 0.029 0.000 1.183 188 P CA 0.387 63.501 63.100 0.024 0.000 0.761 188 P CB 0.841 32.551 31.700 0.016 0.000 0.785 189 A N 2.970 125.815 122.820 0.041 0.000 2.169 189 A HA 0.392 4.712 4.320 0.000 0.000 0.210 189 A C 1.483 179.096 177.584 0.049 0.000 1.168 189 A CA 1.063 53.127 52.037 0.045 0.000 0.813 189 A CB -0.035 18.998 19.000 0.055 0.000 0.861 189 A HN 0.614 nan 8.150 nan 0.000 0.481 190 G N -1.044 107.789 108.800 0.055 0.000 4.490 190 G HA2 0.414 4.374 3.960 0.000 0.000 0.233 190 G HA3 0.414 4.374 3.960 0.000 0.000 0.233 190 G C -0.322 174.596 174.900 0.029 0.000 1.027 190 G CA 0.311 45.446 45.100 0.058 0.000 0.829 190 G HN 0.190 nan 8.290 nan 0.000 0.343 191 V N 0.647 120.572 119.914 0.018 0.000 2.713 191 V HA 0.575 4.695 4.120 0.000 0.000 0.307 191 V C -0.842 175.242 176.094 -0.017 0.000 1.052 191 V CA -0.852 61.443 62.300 -0.008 0.000 0.967 191 V CB 2.204 34.032 31.823 0.009 0.000 1.019 191 V HN 0.171 nan 8.190 nan 0.000 0.459 192 D N 1.564 121.943 120.400 -0.035 0.000 2.502 192 D HA 0.478 5.118 4.640 0.000 0.000 0.249 192 D C -1.367 174.919 176.300 -0.022 0.000 1.092 192 D CA -0.154 53.830 54.000 -0.028 0.000 0.839 192 D CB 2.358 43.134 40.800 -0.039 0.000 1.264 192 D HN 0.294 nan 8.370 nan 0.000 0.511 193 V N 3.617 123.523 119.914 -0.013 0.000 2.370 193 V HA 0.291 4.411 4.120 0.000 0.000 0.283 193 V C -0.310 175.778 176.094 -0.010 0.000 1.023 193 V CA -0.701 61.592 62.300 -0.011 0.000 0.857 193 V CB 1.490 33.309 31.823 -0.007 0.000 0.985 193 V HN 0.438 nan 8.190 nan 0.000 0.443 194 E N 3.386 123.580 120.200 -0.010 0.000 2.113 194 E HA 0.474 4.824 4.350 0.000 0.000 0.273 194 E C -0.814 175.781 176.600 -0.008 0.000 0.924 194 E CA -0.370 56.025 56.400 -0.009 0.000 0.764 194 E CB 1.888 31.583 29.700 -0.009 0.000 1.104 194 E HN 0.475 nan 8.360 nan 0.000 0.406 195 V N 3.973 123.882 119.914 -0.008 0.000 2.385 195 V HA 0.325 4.445 4.120 0.000 0.000 0.269 195 V C -0.044 176.045 176.094 -0.009 0.000 1.043 195 V CA -0.612 61.682 62.300 -0.009 0.000 0.906 195 V CB 0.629 32.446 31.823 -0.011 0.000 0.995 195 V HN 0.522 nan 8.190 nan 0.000 0.467 196 K N 4.093 124.488 120.400 -0.008 0.000 2.267 196 K HA 0.769 5.089 4.320 0.000 0.000 0.246 196 K C -0.887 175.707 176.600 -0.009 0.000 0.954 196 K CA -0.557 55.726 56.287 -0.007 0.000 0.824 196 K CB 1.967 34.464 32.500 -0.005 0.000 1.167 196 K HN 0.357 nan 8.250 nan 0.000 0.431 197 L N 0.000 121.218 121.223 -0.009 0.000 2.949 197 L HA 0.000 4.340 4.340 0.000 0.000 0.249 197 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 197 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502