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_E DATA FIRST_RESID 89 DATA SEQUENCE PLGTPVPXEK FGKILAIGAY TGIVEVYPIA KAWQEIGNDV TTLHVTFEPX DATA SEQUENCE VILKEELEKA VTRHIVEPVP LNPNQDFLAN XKNVSQRLKE KVRELLXXXX DATA SEQUENCE WDLVFXVGPV GDQKQVFEVV KEYGVPXKVD LHP 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 0.000 177.283 177.300 -0.029 0.000 1.155 89 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 89 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 90 L N 0.582 121.792 121.223 -0.021 0.000 2.303 90 L HA 0.859 5.198 4.340 -0.001 0.000 0.266 90 L C 1.202 178.032 176.870 -0.066 0.000 1.011 90 L CA -0.986 53.829 54.840 -0.041 0.000 0.818 90 L CB 1.646 43.695 42.059 -0.017 0.000 1.326 90 L HN 0.597 nan 8.230 nan 0.000 0.435 91 G N -0.354 108.399 108.800 -0.077 0.000 2.699 91 G HA2 0.173 4.132 3.960 -0.001 0.000 0.246 91 G HA3 0.173 4.132 3.960 -0.001 0.000 0.246 91 G C -0.211 174.709 174.900 0.033 0.000 1.219 91 G CA -0.356 44.701 45.100 -0.073 0.000 0.866 91 G HN 0.528 nan 8.290 nan 0.000 0.572 92 T N 3.100 117.731 114.554 0.129 0.000 2.758 92 T HA 0.217 4.566 4.350 -0.001 0.000 0.281 92 T C -1.807 172.939 174.700 0.078 0.000 0.963 92 T CA -0.195 62.018 62.100 0.187 0.000 1.201 92 T CB 0.594 69.653 68.868 0.318 0.000 0.906 92 T HN 0.377 nan 8.240 nan 0.000 0.528 93 P HA 0.338 nan 4.420 nan 0.000 0.276 93 P C -0.687 176.640 177.300 0.045 0.000 1.243 93 P CA -0.253 62.865 63.100 0.030 0.000 0.768 93 P CB 1.011 32.736 31.700 0.042 0.000 0.856 94 V N 5.164 125.074 119.914 -0.007 0.000 3.007 94 V HA 0.503 4.622 4.120 -0.001 0.000 0.311 94 V C -1.953 174.213 176.094 0.120 0.000 1.120 94 V CA -1.804 60.525 62.300 0.048 0.000 0.980 94 V CB 1.896 33.636 31.823 -0.138 0.000 1.033 94 V HN 0.625 nan 8.190 nan 0.000 0.429 98 K N 1.439 121.704 120.400 -0.225 0.000 2.206 98 K HA 0.249 4.568 4.320 -0.001 0.000 0.268 98 K C 0.019 176.503 176.600 -0.194 0.000 1.111 98 K CA -0.080 56.136 56.287 -0.117 0.000 0.955 98 K CB 0.049 32.507 32.500 -0.069 0.000 1.406 98 K HN 0.287 nan 8.250 nan 0.000 0.427 99 F N 0.801 120.653 119.950 -0.163 0.000 2.293 99 F HA -0.022 4.504 4.527 -0.001 0.000 0.297 99 F C 1.772 177.508 175.800 -0.106 0.000 1.089 99 F CA 0.951 58.859 58.000 -0.152 0.000 1.377 99 F CB 0.137 38.985 39.000 -0.254 0.000 1.051 99 F HN 0.770 nan 8.300 nan 0.000 0.511 100 G N -0.284 108.564 108.800 0.081 0.000 2.460 100 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.208 100 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.208 100 G C -0.531 174.379 174.900 0.016 0.000 1.185 100 G CA -0.534 44.583 45.100 0.028 0.000 1.262 100 G HN 0.094 nan 8.290 nan 0.000 0.522 101 K N 1.154 121.557 120.400 0.006 0.000 2.262 101 K HA 0.651 4.971 4.320 -0.001 0.000 0.282 101 K C -0.482 176.256 176.600 0.230 0.000 1.066 101 K CA -0.380 55.906 56.287 -0.002 0.000 0.901 101 K CB 0.134 32.471 32.500 -0.272 0.000 1.089 101 K HN 0.379 nan 8.250 nan 0.000 0.476 102 I N 4.862 125.590 120.570 0.263 0.000 2.474 102 I HA 0.237 4.406 4.170 -0.001 0.000 0.294 102 I C -0.859 175.467 176.117 0.348 0.000 1.005 102 I CA -1.286 60.138 61.300 0.207 0.000 1.113 102 I CB 1.758 39.657 38.000 -0.168 0.000 1.289 102 I HN 0.434 nan 8.210 nan 0.000 0.436 103 L N 6.496 127.740 121.223 0.037 0.000 2.283 103 L HA 0.622 4.962 4.340 -0.001 0.000 0.281 103 L C 0.049 176.920 176.870 0.001 0.000 1.033 103 L CA -0.233 54.483 54.840 -0.207 0.000 0.848 103 L CB 0.779 42.291 42.059 -0.912 0.000 1.226 103 L HN 0.676 nan 8.230 nan 0.000 0.429 104 A N 7.011 129.928 122.820 0.163 0.000 2.343 104 A HA 0.567 4.886 4.320 -0.001 0.000 0.305 104 A C -0.159 177.541 177.584 0.194 0.000 1.308 104 A CA -0.331 51.886 52.037 0.301 0.000 0.949 104 A CB -0.454 18.759 19.000 0.355 0.000 1.148 104 A HN 0.708 nan 8.150 nan 0.000 0.545 105 I N 2.514 123.164 120.570 0.133 0.000 2.353 105 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 105 I C 0.800 176.951 176.117 0.056 0.000 0.992 105 I CA -0.231 61.097 61.300 0.046 0.000 1.268 105 I CB 1.955 39.928 38.000 -0.045 0.000 1.387 105 I HN 0.647 nan 8.210 nan 0.000 0.478 106 G N 4.894 113.737 108.800 0.073 0.000 2.675 106 G HA2 0.648 4.608 3.960 -0.001 0.000 0.297 106 G HA3 0.648 4.608 3.960 -0.001 0.000 0.297 106 G C -0.745 174.212 174.900 0.095 0.000 1.399 106 G CA -0.382 44.760 45.100 0.069 0.000 0.981 106 G HN 0.747 nan 8.290 nan 0.000 0.519 107 A N 2.732 125.578 122.820 0.042 0.000 2.301 107 A HA 0.817 5.136 4.320 -0.001 0.000 0.298 107 A C 0.350 177.987 177.584 0.088 0.000 1.185 107 A CA -0.380 51.624 52.037 -0.055 0.000 0.830 107 A CB 0.144 19.100 19.000 -0.074 0.000 1.112 107 A HN 1.151 nan 8.150 nan 0.000 0.508 108 Y N 0.150 120.512 120.300 0.104 0.000 2.887 108 Y HA -0.434 4.113 4.550 -0.004 0.000 0.467 108 Y C 2.502 178.515 175.900 0.190 0.000 1.191 108 Y CA 2.138 60.317 58.100 0.131 0.000 2.539 108 Y CB -1.438 37.065 38.460 0.071 0.000 1.225 108 Y HN 0.908 nan 8.280 nan 0.000 0.630 109 T N -1.295 113.462 114.554 0.338 0.000 3.007 109 T HA 0.020 4.370 4.350 -0.001 0.000 0.270 109 T C 1.832 176.601 174.700 0.115 0.000 1.107 109 T CA 1.067 63.276 62.100 0.183 0.000 1.118 109 T CB -1.019 67.935 68.868 0.143 0.000 0.889 109 T HN 0.888 nan 8.240 nan 0.000 0.506 110 G N 1.488 110.373 108.800 0.142 0.000 2.499 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.221 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.221 110 G C 1.316 176.246 174.900 0.050 0.000 1.109 110 G CA 0.749 45.909 45.100 0.100 0.000 0.749 110 G HN 0.537 nan 8.290 nan 0.000 0.568 111 I N 0.731 121.279 120.570 -0.036 0.000 2.454 111 I HA -0.124 4.046 4.170 -0.001 0.000 0.254 111 I C 2.664 178.743 176.117 -0.063 0.000 1.156 111 I CA 0.718 61.933 61.300 -0.143 0.000 1.433 111 I CB -0.033 37.591 38.000 -0.626 0.000 1.082 111 I HN 0.057 nan 8.210 nan 0.000 0.432 112 V N 0.386 120.277 119.914 -0.038 0.000 2.295 112 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 112 V C 2.468 178.599 176.094 0.062 0.000 1.049 112 V CA 2.272 64.577 62.300 0.008 0.000 1.024 112 V CB -0.826 31.002 31.823 0.008 0.000 0.648 112 V HN 0.554 nan 8.190 nan 0.000 0.447 113 E N -0.394 119.838 120.200 0.053 0.000 2.152 113 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 113 E C 2.192 178.834 176.600 0.069 0.000 0.983 113 E CA 1.156 57.587 56.400 0.051 0.000 0.818 113 E CB 0.123 29.861 29.700 0.063 0.000 0.758 113 E HN 0.394 nan 8.360 nan 0.000 0.467 114 V N 0.443 120.429 119.914 0.120 0.000 2.591 114 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 114 V C 1.912 178.038 176.094 0.052 0.000 1.053 114 V CA 1.663 64.045 62.300 0.136 0.000 1.068 114 V CB -0.609 31.359 31.823 0.243 0.000 0.689 114 V HN 0.479 nan 8.190 nan 0.000 0.462 115 Y N 3.362 123.627 120.300 -0.059 0.000 2.002 115 Y HA -0.183 4.360 4.550 -0.012 0.000 0.268 115 Y C -0.063 175.774 175.900 -0.104 0.000 1.177 115 Y CA 2.872 60.921 58.100 -0.085 0.000 1.111 115 Y CB -2.121 36.283 38.460 -0.094 0.000 0.952 115 Y HN 0.342 nan 8.280 nan 0.000 0.491 116 P HA -0.198 nan 4.420 nan 0.000 0.215 116 P C 1.956 178.995 177.300 -0.436 0.000 1.153 116 P CA 2.405 65.175 63.100 -0.550 0.000 0.853 116 P CB -0.245 31.248 31.700 -0.345 0.000 0.788 117 I N 0.376 120.693 120.570 -0.423 0.000 2.127 117 I HA -0.250 3.919 4.170 -0.001 0.000 0.241 117 I C 2.752 178.499 176.117 -0.617 0.000 1.075 117 I CA 1.682 62.576 61.300 -0.677 0.000 1.334 117 I CB -1.044 36.412 38.000 -0.906 0.000 1.040 117 I HN -0.076 nan 8.210 nan 0.000 0.405 118 A N 0.758 123.394 122.820 -0.306 0.000 1.883 118 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 118 A C 2.381 179.960 177.584 -0.009 0.000 1.186 118 A CA 2.214 54.247 52.037 -0.006 0.000 0.624 118 A CB -0.676 18.385 19.000 0.102 0.000 0.822 118 A HN 0.375 nan 8.150 nan 0.000 0.444 119 K N -0.393 119.924 120.400 -0.138 0.000 2.020 119 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 119 K C 2.171 178.713 176.600 -0.096 0.000 1.050 119 K CA 1.617 57.819 56.287 -0.143 0.000 0.929 119 K CB -0.397 31.888 32.500 -0.358 0.000 0.714 119 K HN 0.388 nan 8.250 nan 0.000 0.443 120 A N 0.832 123.548 122.820 -0.173 0.000 1.858 120 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 120 A C 1.929 179.541 177.584 0.046 0.000 1.190 120 A CA 1.503 53.469 52.037 -0.119 0.000 0.617 120 A CB -1.133 17.727 19.000 -0.233 0.000 0.827 120 A HN 0.577 nan 8.150 nan 0.000 0.443 121 W N -0.064 121.206 121.300 -0.051 0.000 2.325 121 W HA -0.209 4.455 4.660 0.007 0.000 0.299 121 W C 2.481 179.011 176.519 0.018 0.000 1.215 121 W CA 1.747 59.091 57.345 -0.001 0.000 1.244 121 W CB -1.075 28.378 29.460 -0.011 0.000 1.140 121 W HN 0.593 nan 8.180 nan 0.000 0.523 122 Q N 0.714 120.660 119.800 0.242 0.000 2.050 122 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 122 Q C 2.061 178.122 176.000 0.102 0.000 0.980 122 Q CA 2.239 58.131 55.803 0.148 0.000 0.840 122 Q CB -0.521 28.285 28.738 0.114 0.000 0.898 122 Q HN 0.095 nan 8.270 nan 0.000 0.424 123 E N -0.316 119.931 120.200 0.078 0.000 2.153 123 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 123 E C 1.328 177.963 176.600 0.058 0.000 0.988 123 E CA 1.000 57.429 56.400 0.049 0.000 0.811 123 E CB -0.311 29.399 29.700 0.018 0.000 0.746 123 E HN 0.462 nan 8.360 nan 0.000 0.466 124 I N -0.820 119.805 120.570 0.093 0.000 3.111 124 I HA 0.138 4.307 4.170 -0.001 0.000 0.272 124 I C 1.563 177.725 176.117 0.074 0.000 1.268 124 I CA 1.197 62.552 61.300 0.092 0.000 1.467 124 I CB 0.295 38.384 38.000 0.148 0.000 1.087 124 I HN 0.343 nan 8.210 nan 0.000 0.467 125 G N -0.405 108.441 108.800 0.077 0.000 2.198 125 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.156 125 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.156 125 G C 0.223 175.154 174.900 0.051 0.000 1.012 125 G CA -0.545 44.585 45.100 0.051 0.000 0.692 125 G HN 0.233 nan 8.290 nan 0.000 0.492 126 N N 0.744 119.493 118.700 0.081 0.000 2.515 126 N HA 0.421 5.161 4.740 -0.001 0.000 0.279 126 N C -1.163 174.387 175.510 0.068 0.000 1.164 126 N CA -0.164 52.925 53.050 0.065 0.000 0.982 126 N CB 1.567 40.092 38.487 0.063 0.000 1.170 126 N HN 0.160 nan 8.380 nan 0.000 0.474 127 D N 1.343 121.770 120.400 0.045 0.000 2.540 127 D HA 0.134 4.773 4.640 -0.001 0.000 0.251 127 D C -0.927 175.426 176.300 0.088 0.000 1.159 127 D CA -0.356 53.670 54.000 0.042 0.000 0.974 127 D CB 0.108 40.899 40.800 -0.014 0.000 0.996 127 D HN 0.059 nan 8.370 nan 0.000 0.512 128 V N 2.865 122.863 119.914 0.140 0.000 2.567 128 V HA 0.671 4.791 4.120 -0.001 0.000 0.289 128 V C -0.138 176.096 176.094 0.233 0.000 1.049 128 V CA -0.094 62.334 62.300 0.212 0.000 0.969 128 V CB 1.577 33.548 31.823 0.247 0.000 0.995 128 V HN 0.614 nan 8.190 nan 0.000 0.471 129 T N 2.313 117.051 114.554 0.307 0.000 2.809 129 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 129 T C -0.275 174.569 174.700 0.239 0.000 0.992 129 T CA -0.076 62.191 62.100 0.279 0.000 0.957 129 T CB 1.118 70.199 68.868 0.355 0.000 0.942 129 T HN 1.018 nan 8.240 nan 0.000 0.439 130 T N 1.859 116.564 114.554 0.251 0.000 2.909 130 T HA 0.672 5.021 4.350 -0.001 0.000 0.286 130 T C -0.435 174.386 174.700 0.203 0.000 1.002 130 T CA -0.959 61.300 62.100 0.265 0.000 1.074 130 T CB 1.302 70.382 68.868 0.354 0.000 0.984 130 T HN 0.708 nan 8.240 nan 0.000 0.495 131 L N 2.164 123.470 121.223 0.140 0.000 2.404 131 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 131 L C -0.956 175.984 176.870 0.116 0.000 0.980 131 L CA -0.646 54.221 54.840 0.044 0.000 0.836 131 L CB 1.520 43.565 42.059 -0.023 0.000 1.238 131 L HN 0.991 nan 8.230 nan 0.000 0.408 132 H N 4.925 123.971 119.070 -0.039 0.000 2.551 132 H HA 0.644 5.201 4.556 0.001 0.000 0.321 132 H C -1.542 173.721 175.328 -0.109 0.000 1.028 132 H CA -0.864 55.176 56.048 -0.012 0.000 1.215 132 H CB 1.473 31.298 29.762 0.106 0.000 1.414 132 H HN 0.491 nan 8.280 nan 0.000 0.480 133 V N 6.019 125.857 119.914 -0.127 0.000 2.304 133 V HA 0.221 4.341 4.120 -0.001 0.000 0.278 133 V C 0.243 176.005 176.094 -0.554 0.000 1.018 133 V CA -0.303 61.794 62.300 -0.339 0.000 0.814 133 V CB 1.120 32.777 31.823 -0.277 0.000 1.021 133 V HN 0.876 nan 8.190 nan 0.000 0.440 134 T N 3.742 117.913 114.554 -0.638 0.000 2.618 134 T HA 0.678 5.027 4.350 -0.001 0.000 0.286 134 T C -1.127 173.297 174.700 -0.460 0.000 1.027 134 T CA -0.357 61.354 62.100 -0.647 0.000 1.063 134 T CB 1.139 69.771 68.868 -0.392 0.000 1.440 134 T HN 0.106 nan 8.240 nan 0.000 0.505 135 F N 2.177 122.098 119.950 -0.048 0.000 2.389 135 F HA 0.410 4.935 4.527 -0.003 0.000 0.337 135 F C 1.965 177.753 175.800 -0.019 0.000 1.112 135 F CA -0.654 57.352 58.000 0.009 0.000 1.192 135 F CB 0.512 39.582 39.000 0.116 0.000 1.185 135 F HN 0.752 nan 8.300 nan 0.000 0.552 136 E N 1.538 121.857 120.200 0.197 0.000 2.113 136 E HA -0.203 4.146 4.350 -0.001 0.000 0.210 136 E C -1.232 175.421 176.600 0.089 0.000 1.040 136 E CA 1.363 57.819 56.400 0.093 0.000 0.847 136 E CB -1.309 28.438 29.700 0.078 0.000 0.755 136 E HN 0.419 nan 8.360 nan 0.000 0.459 140 I N 5.884 126.613 120.570 0.265 0.000 3.006 140 I HA 0.763 4.932 4.170 -0.001 0.000 0.306 140 I C 0.100 176.211 176.117 -0.010 0.000 1.250 140 I CA -0.363 60.993 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 0.860 nan 8.210 nan 0.000 0.442 141 L N 3.787 124.947 121.223 -0.104 0.000 4.555 141 L HA -0.278 4.061 4.340 -0.001 0.000 0.431 141 L C 1.820 178.542 176.870 -0.246 0.000 1.136 141 L CA 1.710 56.396 54.840 -0.257 0.000 0.972 141 L CB -1.887 39.918 42.059 -0.424 0.000 1.999 141 L HN 0.836 nan 8.230 nan 0.000 0.900 142 K N -0.034 120.325 120.400 -0.069 0.000 2.044 142 K HA -0.272 4.047 4.320 -0.001 0.000 0.210 142 K C 1.782 178.351 176.600 -0.051 0.000 1.049 142 K CA 2.109 58.409 56.287 0.021 0.000 0.927 142 K CB 0.105 32.692 32.500 0.145 0.000 0.713 142 K HN 0.423 nan 8.250 nan 0.000 0.443 143 E N 0.565 120.733 120.200 -0.053 0.000 2.047 143 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 143 E C 1.724 178.274 176.600 -0.084 0.000 0.987 143 E CA 1.416 57.792 56.400 -0.041 0.000 0.799 143 E CB 0.003 29.686 29.700 -0.028 0.000 0.752 143 E HN 0.280 nan 8.360 nan 0.000 0.449 144 E N 0.439 120.536 120.200 -0.172 0.000 2.013 144 E HA -0.196 4.154 4.350 -0.001 0.000 0.202 144 E C 2.079 178.624 176.600 -0.091 0.000 1.018 144 E CA 1.716 57.995 56.400 -0.202 0.000 0.834 144 E CB -0.545 28.826 29.700 -0.548 0.000 0.770 144 E HN 0.449 nan 8.360 nan 0.000 0.459 145 L N -1.048 120.049 121.223 -0.210 0.000 2.551 145 L HA 0.121 4.460 4.340 -0.001 0.000 0.228 145 L C 1.698 178.546 176.870 -0.036 0.000 1.153 145 L CA 1.216 56.049 54.840 -0.012 0.000 0.851 145 L CB -0.263 41.763 42.059 -0.054 0.000 0.959 145 L HN 0.065 nan 8.230 nan 0.000 0.451 146 E N 1.133 121.294 120.200 -0.066 0.000 2.204 146 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 146 E C 1.908 178.547 176.600 0.066 0.000 0.989 146 E CA 0.931 57.366 56.400 0.057 0.000 0.824 146 E CB 0.189 29.936 29.700 0.078 0.000 0.756 146 E HN 0.520 nan 8.360 nan 0.000 0.477 147 K N -0.420 120.010 120.400 0.051 0.000 2.352 147 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 147 K C 1.629 178.271 176.600 0.070 0.000 1.038 147 K CA 0.563 56.884 56.287 0.057 0.000 1.023 147 K CB 0.357 32.885 32.500 0.046 0.000 0.840 147 K HN 0.008 nan 8.250 nan 0.000 0.519 148 A N 0.983 123.859 122.820 0.093 0.000 1.984 148 A HA 0.117 4.437 4.320 -0.001 0.000 0.214 148 A C 0.941 178.577 177.584 0.086 0.000 1.173 148 A CA 0.605 52.698 52.037 0.094 0.000 0.673 148 A CB 0.050 19.134 19.000 0.140 0.000 0.830 148 A HN 0.152 nan 8.150 nan 0.000 0.453 149 V N -4.332 115.644 119.914 0.104 0.000 3.158 149 V HA 0.607 4.726 4.120 -0.001 0.000 0.315 149 V C 1.235 177.395 176.094 0.109 0.000 1.148 149 V CA 0.227 62.597 62.300 0.116 0.000 1.042 149 V CB 0.797 32.711 31.823 0.152 0.000 1.101 149 V HN 0.310 nan 8.190 nan 0.000 0.448 150 T N -0.354 114.265 114.554 0.107 0.000 2.737 150 T HA -0.035 4.315 4.350 -0.001 0.000 0.265 150 T C 0.894 175.654 174.700 0.100 0.000 1.038 150 T CA 1.617 63.770 62.100 0.088 0.000 1.144 150 T CB -0.230 68.679 68.868 0.069 0.000 0.866 150 T HN 0.873 nan 8.240 nan 0.000 0.434 151 R N 0.159 120.738 120.500 0.132 0.000 2.533 151 R HA 0.393 4.732 4.340 -0.001 0.000 0.288 151 R C -2.081 174.336 176.300 0.195 0.000 1.039 151 R CA -0.736 55.448 56.100 0.139 0.000 0.909 151 R CB 1.092 31.460 30.300 0.114 0.000 1.195 151 R HN 0.477 nan 8.270 nan 0.000 0.438 152 H N 5.199 124.319 119.070 0.082 0.000 2.638 152 H HA 0.405 4.962 4.556 0.001 0.000 0.317 152 H C -0.973 174.397 175.328 0.070 0.000 1.006 152 H CA -0.429 55.669 56.048 0.084 0.000 1.222 152 H CB 0.620 30.428 29.762 0.078 0.000 1.419 152 H HN 0.496 nan 8.280 nan 0.000 0.489 153 I N 6.086 126.447 120.570 -0.349 0.000 2.336 153 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 153 I C -0.524 175.338 176.117 -0.425 0.000 0.991 153 I CA -0.986 60.134 61.300 -0.299 0.000 1.227 153 I CB 1.570 39.500 38.000 -0.116 0.000 1.366 153 I HN 0.321 nan 8.210 nan 0.000 0.466 154 V N 6.172 125.894 119.914 -0.320 0.000 2.384 154 V HA 0.311 4.430 4.120 -0.001 0.000 0.287 154 V C -0.100 175.900 176.094 -0.157 0.000 1.020 154 V CA -0.598 61.571 62.300 -0.219 0.000 0.850 154 V CB 1.600 33.348 31.823 -0.125 0.000 0.987 154 V HN 0.600 nan 8.190 nan 0.000 0.436 155 E N 6.401 126.496 120.200 -0.174 0.000 2.376 155 E HA 0.302 4.652 4.350 -0.001 0.000 0.236 155 E C -2.625 173.866 176.600 -0.181 0.000 0.962 155 E CA -1.808 54.501 56.400 -0.152 0.000 0.768 155 E CB 1.722 31.335 29.700 -0.144 0.000 1.236 155 E HN 0.456 nan 8.360 nan 0.000 0.431 156 P HA 0.070 nan 4.420 nan 0.000 0.281 156 P C -0.006 177.258 177.300 -0.060 0.000 1.252 156 P CA -0.339 62.694 63.100 -0.113 0.000 0.778 156 P CB 1.183 32.846 31.700 -0.061 0.000 0.895 157 V N 1.501 121.394 119.914 -0.035 0.000 2.459 157 V HA 0.547 4.666 4.120 -0.001 0.000 0.295 157 V C -2.492 173.729 176.094 0.211 0.000 1.029 157 V CA -3.244 59.084 62.300 0.047 0.000 0.874 157 V CB 1.485 33.300 31.823 -0.014 0.000 0.985 157 V HN 0.365 nan 8.190 nan 0.000 0.438 158 P HA 0.082 nan 4.420 nan 0.000 0.264 158 P C -0.441 176.942 177.300 0.139 0.000 1.193 158 P CA -0.050 63.126 63.100 0.125 0.000 0.763 158 P CB 1.149 32.887 31.700 0.063 0.000 0.810 159 L N 4.143 125.377 121.223 0.017 0.000 2.385 159 L HA 0.264 4.604 4.340 -0.001 0.000 0.285 159 L C 0.226 177.019 176.870 -0.128 0.000 1.125 159 L CA -0.242 54.444 54.840 -0.256 0.000 0.890 159 L CB -0.927 40.929 42.059 -0.338 0.000 1.251 159 L HN 0.206 nan 8.230 nan 0.000 0.445 160 N N 6.820 125.471 118.700 -0.081 0.000 2.399 160 N HA 0.169 4.908 4.740 -0.001 0.000 0.259 160 N C -1.747 173.742 175.510 -0.035 0.000 1.160 160 N CA -1.786 51.244 53.050 -0.033 0.000 0.946 160 N CB 1.014 39.500 38.487 -0.001 0.000 1.156 160 N HN 0.457 nan 8.380 nan 0.000 0.489 161 P HA -0.035 nan 4.420 nan 0.000 0.242 161 P C 0.463 177.757 177.300 -0.009 0.000 1.197 161 P CA 0.489 63.575 63.100 -0.025 0.000 0.765 161 P CB 0.597 32.281 31.700 -0.027 0.000 0.936 162 N N 0.855 119.552 118.700 -0.005 0.000 2.143 162 N HA -0.088 4.651 4.740 -0.001 0.000 0.190 162 N C 0.923 176.438 175.510 0.009 0.000 1.058 162 N CA 0.596 53.647 53.050 0.002 0.000 0.860 162 N CB -0.481 38.008 38.487 0.003 0.000 1.044 162 N HN 0.120 nan 8.380 nan 0.000 0.445 163 Q N 0.681 120.489 119.800 0.013 0.000 2.492 163 Q HA 0.062 4.401 4.340 -0.001 0.000 0.238 163 Q C -0.590 175.431 176.000 0.035 0.000 1.045 163 Q CA -0.383 55.432 55.803 0.020 0.000 0.934 163 Q CB 0.123 28.873 28.738 0.019 0.000 1.276 163 Q HN 0.460 nan 8.270 nan 0.000 0.521 164 D N 0.254 120.682 120.400 0.046 0.000 2.344 164 D HA -0.068 4.571 4.640 -0.001 0.000 0.244 164 D C 0.180 176.558 176.300 0.129 0.000 1.134 164 D CA -0.475 53.574 54.000 0.082 0.000 0.930 164 D CB 0.555 41.398 40.800 0.072 0.000 1.175 164 D HN 0.712 nan 8.370 nan 0.000 0.437 165 F N 0.254 120.199 119.950 -0.007 0.000 2.115 165 F HA -0.262 4.263 4.527 -0.002 0.000 0.300 165 F C 2.192 178.028 175.800 0.060 0.000 1.092 165 F CA 1.170 59.177 58.000 0.012 0.000 1.245 165 F CB 0.070 39.070 39.000 -0.000 0.000 0.995 165 F HN 0.302 nan 8.300 nan 0.000 0.481 166 L N 0.345 121.618 121.223 0.083 0.000 2.081 166 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 166 L C 2.291 179.136 176.870 -0.041 0.000 1.080 166 L CA 2.173 57.009 54.840 -0.007 0.000 0.754 166 L CB -1.598 40.487 42.059 0.044 0.000 0.893 166 L HN 0.297 nan 8.230 nan 0.000 0.433 167 A N 0.008 122.822 122.820 -0.009 0.000 1.872 167 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 167 A C 1.518 179.096 177.584 -0.011 0.000 1.187 167 A CA 0.512 52.546 52.037 -0.004 0.000 0.614 167 A CB -0.543 18.465 19.000 0.014 0.000 0.826 167 A HN 0.561 nan 8.150 nan 0.000 0.442 171 N N 0.932 119.630 118.700 -0.003 0.000 2.171 171 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 171 N C 1.658 177.134 175.510 -0.057 0.000 1.021 171 N CA 1.599 54.645 53.050 -0.007 0.000 0.854 171 N CB 0.057 38.566 38.487 0.037 0.000 0.994 171 N HN -0.020 nan 8.380 nan 0.000 0.426 172 V N 1.344 121.196 119.914 -0.103 0.000 2.332 172 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 172 V C 2.278 178.280 176.094 -0.154 0.000 1.055 172 V CA 1.529 63.697 62.300 -0.220 0.000 1.038 172 V CB -0.790 30.797 31.823 -0.394 0.000 0.651 172 V HN 0.242 nan 8.190 nan 0.000 0.450 173 S N -0.851 114.795 115.700 -0.089 0.000 2.400 173 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 173 S C 2.008 176.573 174.600 -0.059 0.000 1.025 173 S CA 1.304 59.469 58.200 -0.060 0.000 0.993 173 S CB -0.272 62.911 63.200 -0.029 0.000 0.808 173 S HN 0.588 nan 8.310 nan 0.000 0.478 174 Q N 0.838 120.604 119.800 -0.056 0.000 1.969 174 Q HA 0.030 4.369 4.340 -0.001 0.000 0.198 174 Q C 2.414 178.377 176.000 -0.061 0.000 0.978 174 Q CA 1.103 56.878 55.803 -0.046 0.000 0.830 174 Q CB -0.558 28.160 28.738 -0.033 0.000 0.896 174 Q HN 0.364 nan 8.270 nan 0.000 0.431 175 R N 0.985 121.439 120.500 -0.076 0.000 2.113 175 R HA -0.188 4.151 4.340 -0.001 0.000 0.244 175 R C 2.256 178.496 176.300 -0.099 0.000 1.142 175 R CA 1.263 57.311 56.100 -0.087 0.000 0.953 175 R CB -0.828 29.405 30.300 -0.111 0.000 0.860 175 R HN 0.209 nan 8.270 nan 0.000 0.438 176 L N 1.021 122.173 121.223 -0.119 0.000 1.990 176 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 176 L C 1.824 178.637 176.870 -0.094 0.000 1.072 176 L CA 2.017 56.786 54.840 -0.119 0.000 0.755 176 L CB -0.492 41.490 42.059 -0.128 0.000 0.889 176 L HN 0.185 nan 8.230 nan 0.000 0.432 177 K N -0.677 119.679 120.400 -0.074 0.000 2.097 177 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 177 K C 1.915 178.478 176.600 -0.062 0.000 1.049 177 K CA 1.694 57.945 56.287 -0.061 0.000 0.933 177 K CB -0.126 32.350 32.500 -0.040 0.000 0.717 177 K HN 0.512 nan 8.250 nan 0.000 0.442 178 E N 0.758 120.924 120.200 -0.057 0.000 2.012 178 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 178 E C 2.052 178.615 176.600 -0.063 0.000 1.007 178 E CA 0.980 57.350 56.400 -0.049 0.000 0.816 178 E CB 0.020 29.694 29.700 -0.043 0.000 0.762 178 E HN 0.028 nan 8.360 nan 0.000 0.451 179 K N 0.789 121.145 120.400 -0.074 0.000 2.034 179 K HA -0.176 4.143 4.320 -0.001 0.000 0.214 179 K C 2.189 178.724 176.600 -0.107 0.000 1.051 179 K CA 1.062 57.300 56.287 -0.082 0.000 0.931 179 K CB -0.764 31.681 32.500 -0.091 0.000 0.715 179 K HN 0.052 nan 8.250 nan 0.000 0.446 180 V N 1.144 120.976 119.914 -0.136 0.000 2.568 180 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 180 V C 2.504 178.462 176.094 -0.227 0.000 1.072 180 V CA 1.618 63.798 62.300 -0.200 0.000 1.084 180 V CB -0.429 31.278 31.823 -0.192 0.000 0.676 180 V HN 0.306 nan 8.190 nan 0.000 0.469 181 R N 0.322 120.727 120.500 -0.157 0.000 2.062 181 R HA -0.151 4.188 4.340 -0.001 0.000 0.229 181 R C 2.462 178.684 176.300 -0.129 0.000 1.128 181 R CA 1.673 57.682 56.100 -0.151 0.000 0.960 181 R CB -0.283 29.991 30.300 -0.042 0.000 0.855 181 R HN 0.826 nan 8.270 nan 0.000 0.432 182 E N 1.113 121.271 120.200 -0.070 0.000 2.106 182 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 182 E C 1.975 178.571 176.600 -0.007 0.000 0.984 182 E CA 0.952 57.336 56.400 -0.026 0.000 0.806 182 E CB -0.472 29.221 29.700 -0.012 0.000 0.750 182 E HN 0.266 nan 8.360 nan 0.000 0.458 183 L N 0.299 121.511 121.223 -0.019 0.000 2.189 183 L HA -0.125 4.214 4.340 -0.001 0.000 0.214 183 L C 0.928 177.925 176.870 0.211 0.000 1.097 183 L CA 0.411 55.305 54.840 0.091 0.000 0.764 183 L CB -0.445 41.600 42.059 -0.023 0.000 0.900 183 L HN 0.145 nan 8.230 nan 0.000 0.436 190 D N 0.957 121.504 120.400 0.245 0.000 2.388 190 D HA 0.188 4.827 4.640 -0.001 0.000 0.208 190 D C 0.012 176.397 176.300 0.142 0.000 1.035 190 D CA 0.757 54.853 54.000 0.159 0.000 0.875 190 D CB 1.506 42.378 40.800 0.119 0.000 0.984 190 D HN 0.091 nan 8.370 nan 0.000 0.508 191 L N 0.721 122.015 121.223 0.118 0.000 2.672 191 L HA 0.327 4.666 4.340 -0.001 0.000 0.256 191 L C -2.167 174.667 176.870 -0.059 0.000 0.946 191 L CA -0.647 54.171 54.840 -0.036 0.000 0.889 191 L CB 2.307 44.182 42.059 -0.306 0.000 1.441 191 L HN -0.225 nan 8.230 nan 0.000 0.418 192 V N 4.422 124.289 119.914 -0.078 0.000 2.524 192 V HA 0.554 4.673 4.120 -0.001 0.000 0.297 192 V C -1.395 174.725 176.094 0.043 0.000 1.035 192 V CA -0.331 61.919 62.300 -0.083 0.000 0.867 192 V CB 1.695 33.410 31.823 -0.180 0.000 1.004 192 V HN 0.691 nan 8.190 nan 0.000 0.426 196 G N 5.931 114.716 108.800 -0.025 0.000 2.606 196 G HA2 0.777 4.737 3.960 -0.001 0.000 0.300 196 G HA3 0.777 4.737 3.960 -0.001 0.000 0.300 196 G C -3.420 171.505 174.900 0.041 0.000 1.360 196 G CA -0.662 44.471 45.100 0.055 0.000 0.783 196 G HN 0.636 nan 8.290 nan 0.000 0.484 197 P HA 0.138 nan 4.420 nan 0.000 0.268 197 P C 1.404 178.709 177.300 0.007 0.000 1.205 197 P CA -0.162 62.960 63.100 0.036 0.000 0.771 197 P CB 1.492 33.219 31.700 0.045 0.000 0.858 198 V N 3.535 123.438 119.914 -0.017 0.000 2.363 198 V HA -0.289 3.831 4.120 -0.001 0.000 0.254 198 V C 2.726 178.811 176.094 -0.015 0.000 1.074 198 V CA 2.775 65.056 62.300 -0.032 0.000 1.069 198 V CB -1.762 30.038 31.823 -0.038 0.000 0.659 198 V HN 0.838 nan 8.190 nan 0.000 0.455 199 G N -0.684 108.117 108.800 0.000 0.000 2.418 199 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 199 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 199 G C 1.260 176.168 174.900 0.014 0.000 1.158 199 G CA 0.997 46.102 45.100 0.008 0.000 0.771 199 G HN 0.531 nan 8.290 nan 0.000 0.545 200 D N 0.154 120.567 120.400 0.020 0.000 2.277 200 D HA -0.029 4.610 4.640 -0.001 0.000 0.208 200 D C 2.681 178.982 176.300 0.002 0.000 0.962 200 D CA 0.498 54.507 54.000 0.014 0.000 0.865 200 D CB -0.000 40.817 40.800 0.028 0.000 0.939 200 D HN 0.447 nan 8.370 nan 0.000 0.510 201 Q N 0.662 120.459 119.800 -0.006 0.000 2.083 201 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 201 Q C 2.026 178.050 176.000 0.039 0.000 0.969 201 Q CA 0.739 56.533 55.803 -0.015 0.000 0.838 201 Q CB 0.040 28.743 28.738 -0.058 0.000 0.900 201 Q HN 0.233 nan 8.270 nan 0.000 0.436 202 K N 0.580 121.002 120.400 0.036 0.000 2.057 202 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 202 K C 2.201 178.882 176.600 0.136 0.000 1.049 202 K CA 1.004 57.349 56.287 0.096 0.000 0.931 202 K CB -0.005 32.526 32.500 0.051 0.000 0.714 202 K HN 0.196 nan 8.250 nan 0.000 0.440 203 Q N 0.443 120.283 119.800 0.067 0.000 2.096 203 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 203 Q C 2.281 178.301 176.000 0.033 0.000 0.982 203 Q CA 1.262 57.089 55.803 0.041 0.000 0.850 203 Q CB -0.370 28.375 28.738 0.012 0.000 0.901 203 Q HN 0.156 nan 8.270 nan 0.000 0.422 204 V N 0.644 120.577 119.914 0.032 0.000 2.548 204 V HA -0.183 3.937 4.120 -0.001 0.000 0.249 204 V C 1.965 178.085 176.094 0.044 0.000 1.055 204 V CA 1.295 63.598 62.300 0.004 0.000 1.065 204 V CB -0.699 31.110 31.823 -0.023 0.000 0.681 204 V HN 0.236 nan 8.190 nan 0.000 0.462 205 F N 1.138 121.063 119.950 -0.042 0.000 2.186 205 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 205 F C 2.464 178.262 175.800 -0.004 0.000 1.090 205 F CA 1.539 59.523 58.000 -0.027 0.000 1.307 205 F CB 0.036 39.020 39.000 -0.028 0.000 1.019 205 F HN 0.089 nan 8.300 nan 0.000 0.489 206 E N 0.376 120.500 120.200 -0.127 0.000 2.204 206 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 206 E C 2.402 178.897 176.600 -0.175 0.000 0.990 206 E CA 1.171 57.447 56.400 -0.207 0.000 0.821 206 E CB -0.526 29.149 29.700 -0.041 0.000 0.750 206 E HN 0.379 nan 8.360 nan 0.000 0.477 207 V N 0.647 120.503 119.914 -0.096 0.000 2.231 207 V HA -0.188 3.932 4.120 -0.001 0.000 0.240 207 V C 2.539 178.652 176.094 0.033 0.000 1.039 207 V CA 1.297 63.589 62.300 -0.013 0.000 0.998 207 V CB -0.790 31.014 31.823 -0.032 0.000 0.639 207 V HN 0.029 nan 8.190 nan 0.000 0.451 208 V N 0.667 120.548 119.914 -0.056 0.000 2.527 208 V HA -0.346 3.773 4.120 -0.001 0.000 0.255 208 V C 2.453 178.540 176.094 -0.011 0.000 1.081 208 V CA 2.315 64.598 62.300 -0.028 0.000 1.092 208 V CB -0.983 30.799 31.823 -0.069 0.000 0.673 208 V HN 0.596 nan 8.190 nan 0.000 0.470 209 K N 0.202 120.453 120.400 -0.248 0.000 2.113 209 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 209 K C 1.911 178.421 176.600 -0.150 0.000 1.047 209 K CA 1.646 57.726 56.287 -0.345 0.000 0.928 209 K CB -0.091 32.039 32.500 -0.616 0.000 0.716 209 K HN 0.415 nan 8.250 nan 0.000 0.446 210 E N -0.237 119.901 120.200 -0.104 0.000 2.478 210 E HA -0.136 4.213 4.350 -0.001 0.000 0.198 210 E C 0.462 176.771 176.600 -0.485 0.000 1.046 210 E CA 0.818 57.046 56.400 -0.287 0.000 0.870 210 E CB 0.059 29.524 29.700 -0.391 0.000 0.818 210 E HN 0.498 nan 8.360 nan 0.000 0.527 211 Y N -1.324 118.940 120.300 -0.060 0.000 2.588 211 Y HA 0.337 4.887 4.550 -0.001 0.000 0.247 211 Y C 1.738 177.638 175.900 -0.001 0.000 1.157 211 Y CA 0.071 58.160 58.100 -0.018 0.000 1.215 211 Y CB 0.771 39.232 38.460 0.002 0.000 1.245 211 Y HN 0.061 nan 8.280 nan 0.000 0.534 212 G N 0.392 109.246 108.800 0.091 0.000 2.412 212 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.252 212 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.252 212 G C 0.429 175.385 174.900 0.093 0.000 1.038 212 G CA 0.372 45.515 45.100 0.072 0.000 0.628 212 G HN 0.366 nan 8.290 nan 0.000 0.531 213 V N 4.622 124.609 119.914 0.122 0.000 2.509 213 V HA 0.439 4.559 4.120 -0.001 0.000 0.297 213 V C -0.179 175.969 176.094 0.090 0.000 1.014 213 V CA -0.728 61.640 62.300 0.113 0.000 1.127 213 V CB 0.623 32.522 31.823 0.127 0.000 0.925 213 V HN 0.439 nan 8.190 nan 0.000 0.480 217 V N 1.637 121.499 119.914 -0.086 0.000 2.966 217 V HA 0.204 4.323 4.120 -0.001 0.000 0.317 217 V C 0.197 176.193 176.094 -0.163 0.000 1.070 217 V CA -0.636 61.542 62.300 -0.202 0.000 1.008 217 V CB 1.762 33.492 31.823 -0.155 0.000 1.070 217 V HN 0.889 nan 8.190 nan 0.000 0.457 218 D N 1.479 121.746 120.400 -0.220 0.000 2.368 218 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 218 D C -0.822 175.438 176.300 -0.067 0.000 1.169 218 D CA -0.046 53.906 54.000 -0.079 0.000 0.906 218 D CB 0.821 41.579 40.800 -0.071 0.000 1.187 218 D HN 0.240 nan 8.370 nan 0.000 0.435 219 L N 0.691 121.930 121.223 0.025 0.000 2.639 219 L HA 0.261 4.600 4.340 -0.001 0.000 0.264 219 L C -1.556 175.413 176.870 0.165 0.000 0.948 219 L CA -0.410 54.427 54.840 -0.004 0.000 0.912 219 L CB 1.910 43.995 42.059 0.044 0.000 1.294 219 L HN 0.624 nan 8.230 nan 0.000 0.412 220 H N 4.507 123.589 119.070 0.020 0.000 2.661 220 H HA 0.544 5.104 4.556 0.007 0.000 0.290 220 H C -1.971 173.364 175.328 0.012 0.000 1.082 220 H CA -1.751 54.307 56.048 0.017 0.000 1.234 220 H CB 0.766 30.536 29.762 0.013 0.000 1.387 220 H HN 0.450 nan 8.280 nan 0.000 0.476 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.141 63.100 0.069 0.000 0.800 221 P CB 0.000 31.731 31.700 0.052 0.000 0.726