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 3lrx_1_C DATA FIRST_RESID 89 DATA SEQUENCE PLGTPVPXEK FGKILAIGAY TGIVEVYPIA KAWQEIGNDV TTLHVTFEPX DATA SEQUENCE VILKEELEKA VTRHIVEPVP LNPNQDFLAN XKNVSQRLKE KVRELLXXED DATA SEQUENCE WDLVFXVGPV GDQKQVFEVV KEYGVPXKVD L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 89 P C 0.000 177.300 177.300 0.000 0.000 1.155 89 P CA 0.000 63.101 63.100 0.002 0.000 0.800 89 P CB 0.000 31.701 31.700 0.001 0.000 0.726 90 L N 0.196 121.420 121.223 0.001 0.000 2.303 90 L HA 0.843 5.183 4.340 -0.000 0.000 0.256 90 L C 1.106 177.976 176.870 -0.001 0.000 1.034 90 L CA -1.042 53.796 54.840 -0.004 0.000 0.832 90 L CB 1.922 43.977 42.059 -0.007 0.000 1.403 90 L HN 0.437 nan 8.230 nan 0.000 0.419 91 G N -0.350 108.445 108.800 -0.009 0.000 2.699 91 G HA2 0.195 4.155 3.960 -0.000 0.000 0.246 91 G HA3 0.195 4.155 3.960 -0.000 0.000 0.246 91 G C -0.203 174.699 174.900 0.004 0.000 1.219 91 G CA -0.297 44.800 45.100 -0.004 0.000 0.866 91 G HN 0.515 nan 8.290 nan 0.000 0.572 92 T N 3.056 117.630 114.554 0.032 0.000 2.792 92 T HA 0.220 4.570 4.350 -0.000 0.000 0.286 92 T C -1.772 172.937 174.700 0.015 0.000 0.970 92 T CA -0.179 61.961 62.100 0.067 0.000 1.187 92 T CB 0.610 69.597 68.868 0.198 0.000 0.915 92 T HN 0.390 nan 8.240 nan 0.000 0.529 93 P HA 0.359 nan 4.420 nan 0.000 0.276 93 P C -0.748 176.565 177.300 0.021 0.000 1.243 93 P CA -0.276 62.825 63.100 0.002 0.000 0.768 93 P CB 1.004 32.715 31.700 0.019 0.000 0.856 94 V N 5.299 125.197 119.914 -0.026 0.000 2.925 94 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 94 V C -1.949 174.212 176.094 0.111 0.000 1.104 94 V CA -1.839 60.479 62.300 0.029 0.000 0.954 94 V CB 1.924 33.646 31.823 -0.168 0.000 1.022 94 V HN 0.617 nan 8.190 nan 0.000 0.427 98 K N 1.436 121.694 120.400 -0.237 0.000 2.206 98 K HA 0.249 4.569 4.320 -0.000 0.000 0.268 98 K C 0.015 176.492 176.600 -0.205 0.000 1.111 98 K CA -0.080 56.130 56.287 -0.127 0.000 0.955 98 K CB 0.044 32.498 32.500 -0.078 0.000 1.406 98 K HN 0.286 nan 8.250 nan 0.000 0.427 99 F N 0.807 120.653 119.950 -0.172 0.000 2.293 99 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 99 F C 1.767 177.497 175.800 -0.118 0.000 1.089 99 F CA 0.926 58.829 58.000 -0.161 0.000 1.377 99 F CB 0.137 38.981 39.000 -0.261 0.000 1.051 99 F HN 0.770 nan 8.300 nan 0.000 0.511 100 G N -0.279 108.561 108.800 0.068 0.000 2.436 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.205 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.205 100 G C -0.529 174.368 174.900 -0.006 0.000 1.188 100 G CA -0.548 44.558 45.100 0.010 0.000 1.267 100 G HN 0.091 nan 8.290 nan 0.000 0.536 101 K N 1.127 121.509 120.400 -0.029 0.000 2.248 101 K HA 0.649 4.969 4.320 -0.000 0.000 0.281 101 K C -0.478 176.223 176.600 0.168 0.000 1.054 101 K CA -0.359 55.894 56.287 -0.057 0.000 0.903 101 K CB 0.126 32.418 32.500 -0.346 0.000 1.077 101 K HN 0.379 nan 8.250 nan 0.000 0.474 102 I N 4.793 125.501 120.570 0.230 0.000 2.509 102 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 102 I C -0.877 175.479 176.117 0.399 0.000 1.020 102 I CA -1.282 60.148 61.300 0.216 0.000 1.088 102 I CB 1.777 39.684 38.000 -0.155 0.000 1.267 102 I HN 0.430 nan 8.210 nan 0.000 0.430 103 L N 6.414 127.730 121.223 0.154 0.000 2.283 103 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 103 L C 0.032 176.932 176.870 0.051 0.000 1.033 103 L CA -0.232 54.541 54.840 -0.111 0.000 0.848 103 L CB 0.778 42.384 42.059 -0.755 0.000 1.226 103 L HN 0.675 nan 8.230 nan 0.000 0.429 104 A N 6.968 129.898 122.820 0.183 0.000 2.343 104 A HA 0.572 4.892 4.320 -0.000 0.000 0.305 104 A C -0.175 177.526 177.584 0.195 0.000 1.308 104 A CA -0.324 51.891 52.037 0.296 0.000 0.949 104 A CB -0.427 18.775 19.000 0.338 0.000 1.148 104 A HN 0.706 nan 8.150 nan 0.000 0.545 105 I N 2.554 123.215 120.570 0.151 0.000 2.331 105 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 105 I C 0.797 176.959 176.117 0.075 0.000 0.998 105 I CA -0.228 61.112 61.300 0.066 0.000 1.267 105 I CB 1.963 39.953 38.000 -0.017 0.000 1.386 105 I HN 0.651 nan 8.210 nan 0.000 0.476 106 G N 4.968 113.817 108.800 0.082 0.000 2.728 106 G HA2 0.647 4.607 3.960 -0.000 0.000 0.296 106 G HA3 0.647 4.607 3.960 -0.000 0.000 0.296 106 G C -0.707 174.252 174.900 0.099 0.000 1.401 106 G CA -0.377 44.768 45.100 0.075 0.000 1.007 106 G HN 0.743 nan 8.290 nan 0.000 0.527 107 A N 2.741 125.590 122.820 0.049 0.000 2.301 107 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 107 A C 0.355 177.992 177.584 0.089 0.000 1.185 107 A CA -0.371 51.637 52.037 -0.049 0.000 0.830 107 A CB 0.147 19.113 19.000 -0.056 0.000 1.112 107 A HN 1.142 nan 8.150 nan 0.000 0.508 108 Y N 0.172 120.537 120.300 0.110 0.000 2.887 108 Y HA -0.435 4.116 4.550 0.000 0.000 0.467 108 Y C 2.503 178.517 175.900 0.190 0.000 1.191 108 Y CA 2.155 60.335 58.100 0.134 0.000 2.539 108 Y CB -1.447 37.061 38.460 0.080 0.000 1.225 108 Y HN 0.899 nan 8.280 nan 0.000 0.630 109 T N -1.275 113.479 114.554 0.334 0.000 3.007 109 T HA 0.029 4.379 4.350 -0.000 0.000 0.270 109 T C 1.846 176.610 174.700 0.106 0.000 1.107 109 T CA 1.059 63.266 62.100 0.177 0.000 1.118 109 T CB -1.011 67.936 68.868 0.132 0.000 0.889 109 T HN 0.887 nan 8.240 nan 0.000 0.506 110 G N 1.554 110.432 108.800 0.129 0.000 2.485 110 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.221 110 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.221 110 G C 1.323 176.244 174.900 0.036 0.000 1.115 110 G CA 0.790 45.939 45.100 0.081 0.000 0.751 110 G HN 0.535 nan 8.290 nan 0.000 0.567 111 I N 0.745 121.290 120.570 -0.042 0.000 2.423 111 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 111 I C 2.674 178.749 176.117 -0.070 0.000 1.151 111 I CA 0.735 61.947 61.300 -0.146 0.000 1.421 111 I CB -0.050 37.585 38.000 -0.608 0.000 1.079 111 I HN 0.059 nan 8.210 nan 0.000 0.431 112 V N 0.378 120.267 119.914 -0.042 0.000 2.343 112 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 112 V C 2.470 178.601 176.094 0.062 0.000 1.051 112 V CA 2.272 64.576 62.300 0.007 0.000 1.036 112 V CB -0.831 30.999 31.823 0.012 0.000 0.654 112 V HN 0.554 nan 8.190 nan 0.000 0.451 113 E N -0.388 119.843 120.200 0.051 0.000 2.152 113 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 113 E C 2.195 178.822 176.600 0.044 0.000 0.983 113 E CA 1.159 57.587 56.400 0.048 0.000 0.818 113 E CB 0.116 29.850 29.700 0.056 0.000 0.758 113 E HN 0.395 nan 8.360 nan 0.000 0.467 114 V N 0.463 120.426 119.914 0.081 0.000 2.591 114 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 114 V C 1.917 178.031 176.094 0.035 0.000 1.053 114 V CA 1.676 64.026 62.300 0.083 0.000 1.068 114 V CB -0.605 31.322 31.823 0.173 0.000 0.689 114 V HN 0.478 nan 8.190 nan 0.000 0.462 115 Y N 3.359 123.616 120.300 -0.071 0.000 2.002 115 Y HA -0.173 4.377 4.550 -0.000 0.000 0.268 115 Y C -0.079 175.758 175.900 -0.105 0.000 1.177 115 Y CA 2.816 60.863 58.100 -0.090 0.000 1.111 115 Y CB -2.104 36.298 38.460 -0.096 0.000 0.952 115 Y HN 0.343 nan 8.280 nan 0.000 0.491 116 P HA -0.194 nan 4.420 nan 0.000 0.216 116 P C 1.931 178.976 177.300 -0.424 0.000 1.150 116 P CA 2.355 65.136 63.100 -0.532 0.000 0.837 116 P CB -0.240 31.263 31.700 -0.329 0.000 0.786 117 I N 0.286 120.609 120.570 -0.411 0.000 2.142 117 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 117 I C 2.733 178.485 176.117 -0.609 0.000 1.078 117 I CA 1.604 62.509 61.300 -0.659 0.000 1.343 117 I CB -1.014 36.479 38.000 -0.845 0.000 1.046 117 I HN -0.082 nan 8.210 nan 0.000 0.405 118 A N 0.811 123.454 122.820 -0.295 0.000 1.883 118 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 118 A C 2.382 179.962 177.584 -0.006 0.000 1.186 118 A CA 2.163 54.200 52.037 -0.000 0.000 0.624 118 A CB -0.660 18.402 19.000 0.104 0.000 0.822 118 A HN 0.364 nan 8.150 nan 0.000 0.444 119 K N -0.375 119.943 120.400 -0.136 0.000 2.020 119 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 119 K C 2.161 178.704 176.600 -0.096 0.000 1.050 119 K CA 1.627 57.829 56.287 -0.142 0.000 0.929 119 K CB -0.390 31.893 32.500 -0.362 0.000 0.714 119 K HN 0.387 nan 8.250 nan 0.000 0.443 120 A N 0.760 123.477 122.820 -0.172 0.000 1.858 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 120 A C 1.924 179.535 177.584 0.045 0.000 1.190 120 A CA 1.445 53.411 52.037 -0.118 0.000 0.617 120 A CB -1.080 17.783 19.000 -0.229 0.000 0.827 120 A HN 0.569 nan 8.150 nan 0.000 0.443 121 W N -0.045 121.228 121.300 -0.046 0.000 2.325 121 W HA -0.201 4.459 4.660 -0.000 0.000 0.299 121 W C 2.473 179.003 176.519 0.018 0.000 1.215 121 W CA 1.705 59.050 57.345 0.001 0.000 1.244 121 W CB -1.067 28.389 29.460 -0.007 0.000 1.140 121 W HN 0.592 nan 8.180 nan 0.000 0.523 122 Q N 0.745 120.690 119.800 0.242 0.000 2.084 122 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 122 Q C 2.055 178.115 176.000 0.100 0.000 0.978 122 Q CA 2.238 58.129 55.803 0.147 0.000 0.844 122 Q CB -0.487 28.319 28.738 0.114 0.000 0.898 122 Q HN 0.096 nan 8.270 nan 0.000 0.426 123 E N -0.343 119.903 120.200 0.077 0.000 2.153 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 123 E C 1.284 177.918 176.600 0.056 0.000 0.988 123 E CA 0.964 57.392 56.400 0.047 0.000 0.811 123 E CB -0.287 29.423 29.700 0.017 0.000 0.746 123 E HN 0.461 nan 8.360 nan 0.000 0.466 124 I N -0.771 119.854 120.570 0.091 0.000 3.111 124 I HA 0.151 4.321 4.170 -0.000 0.000 0.272 124 I C 1.557 177.717 176.117 0.072 0.000 1.268 124 I CA 1.167 62.521 61.300 0.090 0.000 1.467 124 I CB 0.304 38.392 38.000 0.147 0.000 1.087 124 I HN 0.342 nan 8.210 nan 0.000 0.467 125 G N -0.380 108.464 108.800 0.073 0.000 2.198 125 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.156 125 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.156 125 G C 0.239 175.166 174.900 0.046 0.000 1.012 125 G CA -0.542 44.585 45.100 0.046 0.000 0.692 125 G HN 0.238 nan 8.290 nan 0.000 0.492 126 N N 0.743 119.489 118.700 0.076 0.000 2.515 126 N HA 0.419 5.159 4.740 -0.000 0.000 0.279 126 N C -1.144 174.402 175.510 0.060 0.000 1.164 126 N CA -0.147 52.938 53.050 0.059 0.000 0.982 126 N CB 1.551 40.075 38.487 0.061 0.000 1.170 126 N HN 0.166 nan 8.380 nan 0.000 0.474 127 D N 1.344 121.763 120.400 0.032 0.000 2.540 127 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 127 D C -0.927 175.416 176.300 0.071 0.000 1.159 127 D CA -0.359 53.657 54.000 0.026 0.000 0.974 127 D CB 0.110 40.888 40.800 -0.037 0.000 0.996 127 D HN 0.058 nan 8.370 nan 0.000 0.512 128 V N 2.850 122.844 119.914 0.134 0.000 2.567 128 V HA 0.677 4.797 4.120 -0.000 0.000 0.289 128 V C -0.151 176.088 176.094 0.241 0.000 1.049 128 V CA -0.084 62.345 62.300 0.214 0.000 0.969 128 V CB 1.581 33.555 31.823 0.252 0.000 0.995 128 V HN 0.616 nan 8.190 nan 0.000 0.471 129 T N 2.274 117.024 114.554 0.328 0.000 2.840 129 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 129 T C -0.294 174.556 174.700 0.250 0.000 0.991 129 T CA -0.077 62.202 62.100 0.298 0.000 0.964 129 T CB 1.116 70.219 68.868 0.393 0.000 0.954 129 T HN 1.020 nan 8.240 nan 0.000 0.438 130 T N 1.892 116.600 114.554 0.256 0.000 2.909 130 T HA 0.672 5.022 4.350 -0.000 0.000 0.286 130 T C -0.432 174.391 174.700 0.206 0.000 1.002 130 T CA -0.954 61.306 62.100 0.266 0.000 1.074 130 T CB 1.302 70.382 68.868 0.353 0.000 0.984 130 T HN 0.711 nan 8.240 nan 0.000 0.495 131 L N 2.253 123.561 121.223 0.141 0.000 2.404 131 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 131 L C -0.941 176.001 176.870 0.120 0.000 0.980 131 L CA -0.649 54.219 54.840 0.047 0.000 0.836 131 L CB 1.526 43.573 42.059 -0.020 0.000 1.238 131 L HN 0.989 nan 8.230 nan 0.000 0.408 132 H N 4.917 123.966 119.070 -0.035 0.000 2.551 132 H HA 0.642 5.198 4.556 -0.000 0.000 0.321 132 H C -1.536 173.728 175.328 -0.106 0.000 1.028 132 H CA -0.865 55.176 56.048 -0.011 0.000 1.215 132 H CB 1.459 31.282 29.762 0.102 0.000 1.414 132 H HN 0.493 nan 8.280 nan 0.000 0.480 133 V N 6.030 125.875 119.914 -0.115 0.000 2.304 133 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 133 V C 0.246 176.008 176.094 -0.554 0.000 1.018 133 V CA -0.307 61.794 62.300 -0.332 0.000 0.814 133 V CB 1.110 32.773 31.823 -0.267 0.000 1.021 133 V HN 0.873 nan 8.190 nan 0.000 0.440 134 T N 3.718 117.886 114.554 -0.643 0.000 2.626 134 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 134 T C -1.121 173.296 174.700 -0.473 0.000 0.983 134 T CA -0.355 61.350 62.100 -0.658 0.000 1.059 134 T CB 1.145 69.764 68.868 -0.414 0.000 1.396 134 T HN 0.107 nan 8.240 nan 0.000 0.519 135 F N 2.136 122.052 119.950 -0.057 0.000 2.375 135 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 135 F C 1.946 177.730 175.800 -0.026 0.000 1.104 135 F CA -0.681 57.316 58.000 -0.005 0.000 1.149 135 F CB 0.547 39.607 39.000 0.101 0.000 1.190 135 F HN 0.752 nan 8.300 nan 0.000 0.533 136 E N 1.523 121.837 120.200 0.190 0.000 2.113 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.210 136 E C -1.246 175.407 176.600 0.087 0.000 1.040 136 E CA 1.351 57.804 56.400 0.088 0.000 0.847 136 E CB -1.289 28.454 29.700 0.071 0.000 0.755 136 E HN 0.416 nan 8.360 nan 0.000 0.459 140 I N 5.914 126.645 120.570 0.268 0.000 3.006 140 I HA 0.766 4.936 4.170 -0.000 0.000 0.306 140 I C 0.094 176.202 176.117 -0.015 0.000 1.250 140 I CA -0.348 61.007 61.300 0.093 0.000 0.996 140 I CB 2.054 40.090 38.000 0.060 0.000 1.261 140 I HN 0.867 nan 8.210 nan 0.000 0.442 141 L N 3.859 125.019 121.223 -0.105 0.000 4.555 141 L HA -0.276 4.064 4.340 -0.000 0.000 0.431 141 L C 1.813 178.535 176.870 -0.247 0.000 1.136 141 L CA 1.707 56.393 54.840 -0.257 0.000 0.972 141 L CB -1.880 39.924 42.059 -0.424 0.000 1.999 141 L HN 0.837 nan 8.230 nan 0.000 0.900 142 K N -0.021 120.338 120.400 -0.069 0.000 2.044 142 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 142 K C 1.778 178.349 176.600 -0.048 0.000 1.049 142 K CA 2.122 58.424 56.287 0.024 0.000 0.927 142 K CB 0.100 32.688 32.500 0.145 0.000 0.713 142 K HN 0.423 nan 8.250 nan 0.000 0.443 143 E N 0.559 120.728 120.200 -0.051 0.000 2.047 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 143 E C 1.735 178.286 176.600 -0.082 0.000 0.987 143 E CA 1.439 57.816 56.400 -0.039 0.000 0.799 143 E CB -0.005 29.680 29.700 -0.026 0.000 0.752 143 E HN 0.280 nan 8.360 nan 0.000 0.449 144 E N 0.434 120.533 120.200 -0.170 0.000 2.021 144 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 144 E C 2.078 178.625 176.600 -0.089 0.000 1.015 144 E CA 1.701 57.982 56.400 -0.198 0.000 0.824 144 E CB -0.547 28.829 29.700 -0.540 0.000 0.762 144 E HN 0.451 nan 8.360 nan 0.000 0.454 145 L N -1.066 120.030 121.223 -0.211 0.000 2.551 145 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 145 L C 1.685 178.532 176.870 -0.038 0.000 1.153 145 L CA 1.202 56.033 54.840 -0.015 0.000 0.851 145 L CB -0.256 41.766 42.059 -0.061 0.000 0.959 145 L HN 0.061 nan 8.230 nan 0.000 0.451 146 E N 1.134 121.295 120.200 -0.064 0.000 2.204 146 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 146 E C 1.893 178.534 176.600 0.068 0.000 0.989 146 E CA 0.895 57.331 56.400 0.060 0.000 0.824 146 E CB 0.194 29.943 29.700 0.081 0.000 0.756 146 E HN 0.518 nan 8.360 nan 0.000 0.477 147 K N -0.413 120.018 120.400 0.052 0.000 2.352 147 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 147 K C 1.617 178.259 176.600 0.071 0.000 1.038 147 K CA 0.555 56.877 56.287 0.058 0.000 1.023 147 K CB 0.363 32.892 32.500 0.048 0.000 0.840 147 K HN 0.007 nan 8.250 nan 0.000 0.519 148 A N 0.967 123.843 122.820 0.094 0.000 1.984 148 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 148 A C 0.933 178.568 177.584 0.086 0.000 1.173 148 A CA 0.591 52.684 52.037 0.093 0.000 0.673 148 A CB 0.064 19.147 19.000 0.139 0.000 0.830 148 A HN 0.149 nan 8.150 nan 0.000 0.453 149 V N -4.366 115.610 119.914 0.104 0.000 3.158 149 V HA 0.606 4.726 4.120 -0.000 0.000 0.315 149 V C 1.231 177.391 176.094 0.109 0.000 1.148 149 V CA 0.223 62.592 62.300 0.116 0.000 1.042 149 V CB 0.789 32.703 31.823 0.153 0.000 1.101 149 V HN 0.302 nan 8.190 nan 0.000 0.448 150 T N -0.365 114.253 114.554 0.107 0.000 2.708 150 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 150 T C 0.894 175.655 174.700 0.102 0.000 1.037 150 T CA 1.629 63.782 62.100 0.087 0.000 1.146 150 T CB -0.230 68.677 68.868 0.066 0.000 0.865 150 T HN 0.867 nan 8.240 nan 0.000 0.435 151 R N 0.156 120.737 120.500 0.136 0.000 2.533 151 R HA 0.396 4.736 4.340 -0.000 0.000 0.288 151 R C -2.077 174.343 176.300 0.200 0.000 1.039 151 R CA -0.738 55.449 56.100 0.144 0.000 0.909 151 R CB 1.095 31.469 30.300 0.123 0.000 1.195 151 R HN 0.475 nan 8.270 nan 0.000 0.438 152 H N 5.170 124.291 119.070 0.086 0.000 2.638 152 H HA 0.405 4.961 4.556 -0.000 0.000 0.317 152 H C -0.974 174.397 175.328 0.071 0.000 1.006 152 H CA -0.430 55.669 56.048 0.085 0.000 1.222 152 H CB 0.631 30.440 29.762 0.078 0.000 1.419 152 H HN 0.496 nan 8.280 nan 0.000 0.489 153 I N 6.115 126.474 120.570 -0.351 0.000 2.336 153 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 153 I C -0.523 175.342 176.117 -0.420 0.000 0.991 153 I CA -0.992 60.130 61.300 -0.297 0.000 1.227 153 I CB 1.567 39.497 38.000 -0.116 0.000 1.366 153 I HN 0.321 nan 8.210 nan 0.000 0.466 154 V N 6.178 125.904 119.914 -0.314 0.000 2.384 154 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 154 V C -0.101 175.902 176.094 -0.151 0.000 1.020 154 V CA -0.599 61.574 62.300 -0.210 0.000 0.850 154 V CB 1.609 33.362 31.823 -0.117 0.000 0.987 154 V HN 0.598 nan 8.190 nan 0.000 0.436 155 E N 6.361 126.460 120.200 -0.168 0.000 2.376 155 E HA 0.306 4.656 4.350 -0.000 0.000 0.236 155 E C -2.626 173.865 176.600 -0.182 0.000 0.962 155 E CA -1.812 54.499 56.400 -0.149 0.000 0.768 155 E CB 1.729 31.345 29.700 -0.140 0.000 1.236 155 E HN 0.457 nan 8.360 nan 0.000 0.431 156 P HA 0.143 nan 4.420 nan 0.000 0.282 156 P C -0.129 177.132 177.300 -0.066 0.000 1.262 156 P CA -0.302 62.727 63.100 -0.117 0.000 0.773 156 P CB 1.348 33.009 31.700 -0.064 0.000 0.879 157 V N 6.225 126.112 119.914 -0.045 0.000 2.513 157 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 157 V C -1.872 174.344 176.094 0.204 0.000 1.035 157 V CA -2.358 59.964 62.300 0.038 0.000 0.889 157 V CB 1.711 33.520 31.823 -0.023 0.000 0.988 157 V HN 0.550 nan 8.190 nan 0.000 0.440 158 P HA 0.150 nan 4.420 nan 0.000 0.272 158 P C -0.890 176.461 177.300 0.083 0.000 1.223 158 P CA -0.143 63.020 63.100 0.105 0.000 0.784 158 P CB 1.287 33.014 31.700 0.045 0.000 0.923 159 L N 3.164 124.358 121.223 -0.048 0.000 2.276 159 L HA 0.310 4.650 4.340 -0.000 0.000 0.286 159 L C 0.785 177.568 176.870 -0.146 0.000 1.024 159 L CA -0.486 54.200 54.840 -0.256 0.000 0.826 159 L CB 0.373 42.222 42.059 -0.350 0.000 1.211 159 L HN 0.444 nan 8.230 nan 0.000 0.422 160 N N 6.237 124.858 118.700 -0.132 0.000 2.437 160 N HA 0.231 4.971 4.740 -0.000 0.000 0.243 160 N C -1.754 173.718 175.510 -0.064 0.000 1.041 160 N CA -1.362 51.645 53.050 -0.072 0.000 0.940 160 N CB 1.229 39.687 38.487 -0.047 0.000 1.133 160 N HN 0.384 nan 8.380 nan 0.000 0.506 161 P HA 0.061 nan 4.420 nan 0.000 0.253 161 P C -0.533 176.760 177.300 -0.011 0.000 1.281 161 P CA 0.339 63.425 63.100 -0.023 0.000 0.792 161 P CB 0.223 31.910 31.700 -0.022 0.000 1.193 162 N N 0.349 119.042 118.700 -0.012 0.000 2.238 162 N HA 0.066 4.806 4.740 -0.000 0.000 0.222 162 N C 0.519 176.028 175.510 -0.002 0.000 1.133 162 N CA 0.097 53.144 53.050 -0.006 0.000 0.854 162 N CB 0.375 38.858 38.487 -0.007 0.000 1.041 162 N HN 0.506 nan 8.380 nan 0.000 0.510 163 Q N -0.867 118.934 119.800 0.001 0.000 2.534 163 Q HA 0.297 4.637 4.340 -0.000 0.000 0.290 163 Q C -1.627 174.389 176.000 0.027 0.000 0.991 163 Q CA -1.027 54.781 55.803 0.008 0.000 0.783 163 Q CB 1.243 29.980 28.738 -0.002 0.000 1.470 163 Q HN -0.027 nan 8.270 nan 0.000 0.406 164 D N 0.423 120.846 120.400 0.039 0.000 2.361 164 D HA -0.034 4.606 4.640 -0.000 0.000 0.239 164 D C 0.148 176.515 176.300 0.112 0.000 1.200 164 D CA -0.364 53.684 54.000 0.079 0.000 0.915 164 D CB 0.498 41.340 40.800 0.070 0.000 1.170 164 D HN 0.563 nan 8.370 nan 0.000 0.444 165 F N -0.002 119.946 119.950 -0.004 0.000 2.216 165 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 165 F C 2.209 178.045 175.800 0.059 0.000 1.085 165 F CA 0.587 58.597 58.000 0.016 0.000 1.326 165 F CB -0.316 38.688 39.000 0.006 0.000 1.027 165 F HN 0.360 nan 8.300 nan 0.000 0.497 166 L N 0.107 121.409 121.223 0.132 0.000 2.081 166 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 166 L C 2.381 179.252 176.870 0.001 0.000 1.080 166 L CA 2.073 56.953 54.840 0.066 0.000 0.754 166 L CB -0.977 41.120 42.059 0.065 0.000 0.893 166 L HN 0.115 nan 8.230 nan 0.000 0.433 167 A N -0.602 122.212 122.820 -0.011 0.000 1.841 167 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 167 A C 1.347 178.904 177.584 -0.045 0.000 1.195 167 A CA 0.989 53.014 52.037 -0.020 0.000 0.611 167 A CB -0.754 18.239 19.000 -0.012 0.000 0.835 167 A HN 0.593 nan 8.150 nan 0.000 0.443 171 N N 1.823 120.525 118.700 0.004 0.000 2.084 171 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 171 N C 1.848 177.323 175.510 -0.058 0.000 1.030 171 N CA 1.558 54.605 53.050 -0.006 0.000 0.849 171 N CB -0.295 38.215 38.487 0.038 0.000 1.012 171 N HN -0.055 nan 8.380 nan 0.000 0.423 172 V N 1.046 120.894 119.914 -0.110 0.000 2.407 172 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 172 V C 2.187 178.188 176.094 -0.155 0.000 1.055 172 V CA 1.541 63.696 62.300 -0.242 0.000 1.049 172 V CB -0.638 30.917 31.823 -0.446 0.000 0.662 172 V HN 0.274 nan 8.190 nan 0.000 0.455 173 S N -1.031 114.628 115.700 -0.067 0.000 2.423 173 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 173 S C 1.997 176.570 174.600 -0.044 0.000 1.014 173 S CA 0.946 59.123 58.200 -0.037 0.000 0.965 173 S CB -0.224 62.977 63.200 0.001 0.000 0.785 173 S HN 0.528 nan 8.310 nan 0.000 0.495 174 Q N 0.783 120.555 119.800 -0.046 0.000 2.096 174 Q HA 0.141 4.481 4.340 -0.000 0.000 0.197 174 Q C 2.283 178.252 176.000 -0.052 0.000 0.964 174 Q CA 0.938 56.718 55.803 -0.038 0.000 0.838 174 Q CB -0.287 28.434 28.738 -0.028 0.000 0.906 174 Q HN 0.204 nan 8.270 nan 0.000 0.444 175 R N 0.382 120.837 120.500 -0.075 0.000 2.120 175 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 175 R C 2.087 178.334 176.300 -0.089 0.000 1.123 175 R CA 0.547 56.595 56.100 -0.085 0.000 0.975 175 R CB -0.673 29.558 30.300 -0.116 0.000 0.866 175 R HN 0.160 nan 8.270 nan 0.000 0.446 176 L N 0.707 121.871 121.223 -0.099 0.000 1.955 176 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 176 L C 1.852 178.684 176.870 -0.063 0.000 1.072 176 L CA 2.015 56.801 54.840 -0.090 0.000 0.755 176 L CB -0.991 41.017 42.059 -0.085 0.000 0.888 176 L HN 0.170 nan 8.230 nan 0.000 0.432 177 K N -0.496 119.877 120.400 -0.045 0.000 2.152 177 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 177 K C 1.923 178.509 176.600 -0.023 0.000 1.048 177 K CA 1.262 57.532 56.287 -0.027 0.000 0.933 177 K CB -0.034 32.455 32.500 -0.018 0.000 0.721 177 K HN 0.380 nan 8.250 nan 0.000 0.447 178 E N 0.036 120.217 120.200 -0.032 0.000 2.216 178 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 178 E C 1.740 178.321 176.600 -0.032 0.000 0.988 178 E CA 0.609 56.994 56.400 -0.026 0.000 0.834 178 E CB 0.307 29.990 29.700 -0.029 0.000 0.772 178 E HN 0.052 nan 8.360 nan 0.000 0.479 179 K N 0.308 120.678 120.400 -0.049 0.000 2.166 179 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 179 K C 2.033 178.590 176.600 -0.073 0.000 1.052 179 K CA 0.383 56.635 56.287 -0.059 0.000 0.969 179 K CB 0.016 32.472 32.500 -0.074 0.000 0.761 179 K HN 0.013 nan 8.250 nan 0.000 0.459 180 V N 1.141 121.007 119.914 -0.080 0.000 2.515 180 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 180 V C 2.489 178.534 176.094 -0.082 0.000 1.058 180 V CA 1.466 63.699 62.300 -0.111 0.000 1.064 180 V CB -0.400 31.370 31.823 -0.088 0.000 0.675 180 V HN 0.271 nan 8.190 nan 0.000 0.461 181 R N -0.256 120.235 120.500 -0.015 0.000 2.075 181 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 181 R C 2.371 178.663 176.300 -0.013 0.000 1.126 181 R CA 1.561 57.687 56.100 0.042 0.000 0.963 181 R CB -0.117 30.228 30.300 0.074 0.000 0.858 181 R HN 0.633 nan 8.270 nan 0.000 0.435 182 E N 0.262 120.450 120.200 -0.019 0.000 2.023 182 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 182 E C 1.849 178.443 176.600 -0.009 0.000 1.003 182 E CA 1.254 57.647 56.400 -0.011 0.000 0.809 182 E CB -0.139 29.556 29.700 -0.008 0.000 0.755 182 E HN 0.148 nan 8.360 nan 0.000 0.449 183 L N 0.739 121.947 121.223 -0.026 0.000 2.353 183 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 183 L C 1.170 178.085 176.870 0.074 0.000 1.133 183 L CA 0.984 55.853 54.840 0.048 0.000 0.798 183 L CB -0.369 41.628 42.059 -0.103 0.000 0.922 183 L HN 0.095 nan 8.230 nan 0.000 0.445 188 D N -0.059 120.177 120.400 -0.274 0.000 2.425 188 D HA 0.438 5.078 4.640 -0.000 0.000 0.240 188 D C -1.498 174.605 176.300 -0.329 0.000 1.080 188 D CA -0.317 53.586 54.000 -0.162 0.000 0.836 188 D CB 0.442 41.172 40.800 -0.117 0.000 1.125 188 D HN 0.181 nan 8.370 nan 0.000 0.525 189 W N 1.836 123.106 121.300 -0.050 0.000 2.647 189 W HA 0.401 5.061 4.660 0.000 0.000 0.353 189 W C 1.031 177.539 176.519 -0.019 0.000 1.080 189 W CA -0.623 56.700 57.345 -0.037 0.000 1.208 189 W CB 1.065 30.498 29.460 -0.045 0.000 1.396 189 W HN 0.218 nan 8.180 nan 0.000 0.573 190 D N 0.391 120.918 120.400 0.212 0.000 2.379 190 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 190 D C -0.171 176.208 176.300 0.132 0.000 1.006 190 D CA 0.700 54.785 54.000 0.140 0.000 0.893 190 D CB 1.076 41.940 40.800 0.106 0.000 1.019 190 D HN 0.016 nan 8.370 nan 0.000 0.503 191 L N 1.276 122.558 121.223 0.097 0.000 2.565 191 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 191 L C -1.902 174.946 176.870 -0.036 0.000 0.932 191 L CA -0.624 54.197 54.840 -0.031 0.000 0.878 191 L CB 2.273 44.154 42.059 -0.297 0.000 1.333 191 L HN -0.248 nan 8.230 nan 0.000 0.409 192 V N 5.632 125.537 119.914 -0.014 0.000 2.555 192 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 192 V C -1.235 174.913 176.094 0.090 0.000 1.038 192 V CA -0.299 61.993 62.300 -0.013 0.000 0.887 192 V CB 1.899 33.674 31.823 -0.079 0.000 0.991 192 V HN 0.703 nan 8.190 nan 0.000 0.434 196 G N 5.846 114.636 108.800 -0.016 0.000 2.441 196 G HA2 0.631 4.591 3.960 -0.000 0.000 0.294 196 G HA3 0.631 4.591 3.960 -0.000 0.000 0.294 196 G C -3.431 171.504 174.900 0.059 0.000 1.393 196 G CA -0.315 44.821 45.100 0.061 0.000 0.796 196 G HN 0.710 nan 8.290 nan 0.000 0.494 197 P HA 0.105 nan 4.420 nan 0.000 0.261 197 P C 1.573 178.894 177.300 0.035 0.000 1.183 197 P CA -0.047 63.091 63.100 0.063 0.000 0.761 197 P CB 1.116 32.863 31.700 0.078 0.000 0.785 198 V N 4.502 124.421 119.914 0.007 0.000 2.280 198 V HA -0.345 3.775 4.120 -0.000 0.000 0.258 198 V C 2.730 178.824 176.094 -0.000 0.000 1.081 198 V CA 2.816 65.110 62.300 -0.011 0.000 1.070 198 V CB -1.759 30.055 31.823 -0.016 0.000 0.666 198 V HN 0.829 nan 8.190 nan 0.000 0.450 199 G N -0.547 108.263 108.800 0.017 0.000 2.529 199 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 199 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 199 G C 1.257 176.175 174.900 0.030 0.000 1.177 199 G CA 1.223 46.338 45.100 0.025 0.000 0.773 199 G HN 0.568 nan 8.290 nan 0.000 0.573 200 D N 0.124 120.549 120.400 0.042 0.000 2.178 200 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 200 D C 2.572 178.883 176.300 0.019 0.000 0.974 200 D CA 0.641 54.662 54.000 0.034 0.000 0.841 200 D CB -0.186 40.642 40.800 0.047 0.000 0.953 200 D HN 0.415 nan 8.370 nan 0.000 0.478 201 Q N 0.467 120.269 119.800 0.004 0.000 2.181 201 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 201 Q C 1.956 177.968 176.000 0.019 0.000 0.980 201 Q CA 1.046 56.838 55.803 -0.018 0.000 0.862 201 Q CB 0.134 28.834 28.738 -0.064 0.000 0.905 201 Q HN 0.278 nan 8.270 nan 0.000 0.429 202 K N 0.079 120.497 120.400 0.030 0.000 2.076 202 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 202 K C 2.060 178.743 176.600 0.138 0.000 1.051 202 K CA 0.721 57.060 56.287 0.087 0.000 0.949 202 K CB 0.054 32.583 32.500 0.048 0.000 0.726 202 K HN 0.211 nan 8.250 nan 0.000 0.443 203 Q N 0.525 120.370 119.800 0.075 0.000 2.124 203 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 203 Q C 2.076 178.106 176.000 0.049 0.000 0.977 203 Q CA 1.188 57.022 55.803 0.052 0.000 0.850 203 Q CB 0.067 28.820 28.738 0.026 0.000 0.901 203 Q HN 0.096 nan 8.270 nan 0.000 0.429 204 V N 0.263 120.211 119.914 0.057 0.000 2.667 204 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 204 V C 1.742 177.891 176.094 0.091 0.000 1.065 204 V CA 1.275 63.600 62.300 0.042 0.000 1.083 204 V CB -0.548 31.284 31.823 0.015 0.000 0.692 204 V HN 0.331 nan 8.190 nan 0.000 0.468 205 F N 1.184 121.114 119.950 -0.033 0.000 2.102 205 F HA -0.169 4.359 4.527 0.001 0.000 0.298 205 F C 2.573 178.360 175.800 -0.022 0.000 1.105 205 F CA 1.632 59.616 58.000 -0.027 0.000 1.239 205 F CB 0.115 39.099 39.000 -0.027 0.000 0.991 205 F HN 0.110 nan 8.300 nan 0.000 0.474 206 E N 0.363 120.511 120.200 -0.086 0.000 2.085 206 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 206 E C 2.462 178.935 176.600 -0.211 0.000 0.994 206 E CA 1.418 57.690 56.400 -0.212 0.000 0.801 206 E CB -0.967 28.690 29.700 -0.071 0.000 0.743 206 E HN 0.357 nan 8.360 nan 0.000 0.453 207 V N 1.042 120.890 119.914 -0.110 0.000 2.295 207 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 207 V C 2.580 178.637 176.094 -0.061 0.000 1.049 207 V CA 1.468 63.723 62.300 -0.075 0.000 1.024 207 V CB -0.572 31.252 31.823 0.000 0.000 0.648 207 V HN 0.060 nan 8.190 nan 0.000 0.447 208 V N -0.059 119.834 119.914 -0.036 0.000 2.358 208 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 208 V C 2.441 178.485 176.094 -0.084 0.000 1.047 208 V CA 2.033 64.352 62.300 0.031 0.000 1.035 208 V CB -0.780 31.057 31.823 0.025 0.000 0.658 208 V HN 0.532 nan 8.190 nan 0.000 0.452 209 K N 0.236 120.440 120.400 -0.326 0.000 2.173 209 K HA -0.319 4.001 4.320 -0.000 0.000 0.207 209 K C 2.099 178.540 176.600 -0.264 0.000 1.046 209 K CA 2.140 58.180 56.287 -0.411 0.000 0.929 209 K CB -0.067 31.978 32.500 -0.759 0.000 0.720 209 K HN 0.504 nan 8.250 nan 0.000 0.453 210 E N -0.000 120.012 120.200 -0.312 0.000 2.070 210 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 210 E C 1.003 177.369 176.600 -0.390 0.000 1.004 210 E CA 1.727 57.873 56.400 -0.425 0.000 0.805 210 E CB -0.228 29.060 29.700 -0.687 0.000 0.744 210 E HN 0.477 nan 8.360 nan 0.000 0.451 211 Y N -0.688 119.578 120.300 -0.057 0.000 2.470 211 Y HA 0.279 4.829 4.550 -0.000 0.000 0.302 211 Y C 1.286 177.180 175.900 -0.009 0.000 1.194 211 Y CA 0.063 58.151 58.100 -0.020 0.000 1.271 211 Y CB 0.161 38.621 38.460 0.001 0.000 1.092 211 Y HN 0.155 nan 8.280 nan 0.000 0.513 212 G N 0.993 109.831 108.800 0.063 0.000 2.356 212 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.296 212 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.296 212 G C -0.276 174.677 174.900 0.088 0.000 1.022 212 G CA 0.343 45.476 45.100 0.054 0.000 0.961 212 G HN 0.209 nan 8.290 nan 0.000 0.510 213 V N 1.715 121.691 119.914 0.103 0.000 2.472 213 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 213 V C -0.466 175.687 176.094 0.098 0.000 1.037 213 V CA -1.278 61.088 62.300 0.109 0.000 0.908 213 V CB 1.638 33.531 31.823 0.117 0.000 0.985 213 V HN 0.366 nan 8.190 nan 0.000 0.454 217 V N -0.765 119.056 119.914 -0.155 0.000 3.406 217 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 217 V C 0.185 176.157 176.094 -0.204 0.000 1.136 217 V CA -0.287 61.839 62.300 -0.290 0.000 1.011 217 V CB 1.098 32.808 31.823 -0.188 0.000 1.221 217 V HN 0.950 nan 8.190 nan 0.000 0.454 218 D N 0.250 120.540 120.400 -0.183 0.000 2.506 218 D HA 0.653 5.293 4.640 -0.000 0.000 0.272 218 D C -0.303 176.002 176.300 0.009 0.000 1.214 218 D CA -0.169 53.818 54.000 -0.023 0.000 1.067 218 D CB 1.646 42.432 40.800 -0.022 0.000 1.117 218 D HN 0.926 nan 8.370 nan 0.000 0.578 219 L N 0.000 121.245 121.223 0.036 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.855 54.840 0.025 0.000 0.813 219 L CB 0.000 42.076 42.059 0.028 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502