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 1bxm_1_A DATA FIRST_RESID -1 DATA SEQUENCE RXGTcTATQQ TAAYHTLVSI LSDASFNQcS TDSGYSMLTA KALPTTAQYK DATA SEQUENCE LMcASTAcNT MIKKIVTLNP PNcDLTVPTS GLVLNVYSYA NGFSNKcSSL 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.300 176.300 0.000 0.000 0.893 -1 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 -1 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 2 T N 1.211 115.774 114.554 0.015 0.000 2.875 2 T HA 0.494 4.848 4.350 0.006 0.000 0.284 2 T C 0.179 174.878 174.700 -0.002 0.000 0.995 2 T CA -0.174 61.934 62.100 0.015 0.000 1.060 2 T CB 1.356 70.232 68.868 0.013 0.000 0.967 2 T HN 0.486 nan 8.240 nan 0.000 0.476 3 c N 3.728 122.324 118.600 -0.007 0.000 2.662 3 c HA 0.350 4.924 4.570 0.006 0.000 0.420 3 c C 1.751 175.813 174.090 -0.046 0.000 1.314 3 c CA -0.717 55.592 56.329 -0.032 0.000 1.963 3 c CB -0.651 41.831 42.510 -0.047 0.000 2.686 3 c HN 1.011 nan 8.230 nan 0.000 0.609 4 T N 0.755 115.276 114.554 -0.055 0.000 2.766 4 T HA 0.370 4.724 4.350 0.006 0.000 0.295 4 T C 1.191 175.840 174.700 -0.083 0.000 1.024 4 T CA -0.015 62.051 62.100 -0.057 0.000 1.018 4 T CB 0.768 69.604 68.868 -0.053 0.000 1.002 4 T HN 0.820 nan 8.240 nan 0.000 0.532 5 A N 1.157 123.931 122.820 -0.076 0.000 1.948 5 A HA 0.033 4.357 4.320 0.006 0.000 0.220 5 A C 2.731 180.235 177.584 -0.134 0.000 1.177 5 A CA 2.627 54.607 52.037 -0.095 0.000 0.636 5 A CB -2.000 16.962 19.000 -0.064 0.000 0.815 5 A HN 1.213 nan 8.150 nan 0.000 0.449 6 T N -1.491 112.995 114.554 -0.113 0.000 2.812 6 T HA -0.139 4.215 4.350 0.006 0.000 0.264 6 T C 2.033 176.641 174.700 -0.153 0.000 1.042 6 T CA 1.549 63.573 62.100 -0.127 0.000 1.140 6 T CB -0.308 68.505 68.868 -0.091 0.000 0.870 6 T HN 0.524 nan 8.240 nan 0.000 0.445 7 Q N -0.045 119.676 119.800 -0.132 0.000 2.124 7 Q HA -0.168 4.176 4.340 0.006 0.000 0.202 7 Q C 2.481 178.368 176.000 -0.189 0.000 0.977 7 Q CA 1.484 57.211 55.803 -0.128 0.000 0.850 7 Q CB -0.064 28.617 28.738 -0.094 0.000 0.901 7 Q HN 0.779 nan 8.270 nan 0.000 0.429 8 Q N -0.433 119.210 119.800 -0.262 0.000 2.016 8 Q HA -0.139 4.204 4.340 0.006 0.000 0.200 8 Q C 1.897 177.461 176.000 -0.726 0.000 0.978 8 Q CA 1.785 57.294 55.803 -0.490 0.000 0.833 8 Q CB 0.151 28.599 28.738 -0.484 0.000 0.895 8 Q HN 0.290 nan 8.270 nan 0.000 0.427 9 T N 0.581 114.830 114.554 -0.507 0.000 2.684 9 T HA -0.173 4.180 4.350 0.006 0.000 0.267 9 T C 1.769 176.215 174.700 -0.424 0.000 1.036 9 T CA 1.332 63.165 62.100 -0.445 0.000 1.148 9 T CB -0.466 68.187 68.868 -0.358 0.000 0.863 9 T HN 0.458 nan 8.240 nan 0.000 0.436 10 A N 1.205 123.835 122.820 -0.317 0.000 1.972 10 A HA 0.154 4.477 4.320 0.006 0.000 0.219 10 A C 2.566 180.110 177.584 -0.067 0.000 1.169 10 A CA 1.802 53.724 52.037 -0.192 0.000 0.635 10 A CB -0.904 18.018 19.000 -0.130 0.000 0.810 10 A HN 0.522 nan 8.150 nan 0.000 0.446 11 A N -1.341 121.430 122.820 -0.083 0.000 1.897 11 A HA 0.039 4.362 4.320 0.006 0.000 0.215 11 A C 2.059 179.754 177.584 0.184 0.000 1.181 11 A CA 1.267 53.321 52.037 0.028 0.000 0.620 11 A CB -0.675 18.325 19.000 -0.000 0.000 0.821 11 A HN 0.500 nan 8.150 nan 0.000 0.443 12 Y N 0.280 120.610 120.300 0.051 0.000 2.224 12 Y HA -0.182 4.370 4.550 0.005 0.000 0.289 12 Y C 2.357 178.365 175.900 0.180 0.000 1.146 12 Y CA 1.059 59.223 58.100 0.106 0.000 1.182 12 Y CB -1.238 37.310 38.460 0.147 0.000 0.983 12 Y HN 0.568 nan 8.280 nan 0.000 0.524 13 H N -1.704 117.454 119.070 0.146 0.000 2.529 13 H HA -0.030 4.525 4.556 -0.001 0.000 0.277 13 H C 1.405 176.756 175.328 0.038 0.000 0.999 13 H CA 1.083 57.172 56.048 0.069 0.000 1.256 13 H CB 0.359 30.148 29.762 0.046 0.000 1.402 13 H HN 0.270 nan 8.280 nan 0.000 0.566 14 T N 0.078 114.729 114.554 0.162 0.000 3.042 14 T HA 0.060 4.414 4.350 0.006 0.000 0.245 14 T C 2.055 176.786 174.700 0.051 0.000 1.029 14 T CA 0.012 62.163 62.100 0.086 0.000 1.120 14 T CB 0.154 69.064 68.868 0.069 0.000 0.917 14 T HN 0.145 nan 8.240 nan 0.000 0.467 15 L N 1.548 122.808 121.223 0.062 0.000 2.376 15 L HA 0.092 4.435 4.340 0.006 0.000 0.219 15 L C 2.541 179.382 176.870 -0.049 0.000 1.133 15 L CA 0.286 55.136 54.840 0.016 0.000 0.816 15 L CB -0.503 41.583 42.059 0.044 0.000 0.933 15 L HN 0.132 nan 8.230 nan 0.000 0.449 16 V N -0.048 119.845 119.914 -0.035 0.000 2.546 16 V HA -0.302 3.822 4.120 0.006 0.000 0.254 16 V C 2.594 178.615 176.094 -0.121 0.000 1.076 16 V CA 2.263 64.507 62.300 -0.093 0.000 1.087 16 V CB -0.213 31.569 31.823 -0.068 0.000 0.674 16 V HN 0.721 nan 8.190 nan 0.000 0.470 17 S N 0.812 116.464 115.700 -0.081 0.000 2.447 17 S HA -0.167 4.306 4.470 0.006 0.000 0.233 17 S C 1.835 176.372 174.600 -0.104 0.000 1.006 17 S CA 1.488 59.643 58.200 -0.075 0.000 0.957 17 S CB -0.935 62.243 63.200 -0.038 0.000 0.773 17 S HN 0.894 nan 8.310 nan 0.000 0.507 18 I N -1.597 118.881 120.570 -0.153 0.000 2.761 18 I HA 0.154 4.327 4.170 0.006 0.000 0.261 18 I C 1.788 177.694 176.117 -0.352 0.000 1.198 18 I CA 0.630 61.819 61.300 -0.185 0.000 1.482 18 I CB -0.402 37.492 38.000 -0.175 0.000 1.100 18 I HN 0.100 nan 8.210 nan 0.000 0.445 19 L N 1.461 122.399 121.223 -0.476 0.000 2.275 19 L HA -0.091 4.252 4.340 0.006 0.000 0.215 19 L C 2.574 179.335 176.870 -0.181 0.000 1.119 19 L CA 1.898 56.394 54.840 -0.574 0.000 0.790 19 L CB -0.731 41.078 42.059 -0.417 0.000 0.919 19 L HN 0.613 nan 8.230 nan 0.000 0.443 20 S N -3.271 112.363 115.700 -0.110 0.000 2.535 20 S HA 0.113 4.587 4.470 0.006 0.000 0.214 20 S C 0.508 175.112 174.600 0.008 0.000 0.980 20 S CA -0.535 57.646 58.200 -0.031 0.000 0.907 20 S CB -0.232 62.946 63.200 -0.037 0.000 0.790 20 S HN 0.185 nan 8.310 nan 0.000 0.510 21 D N 2.093 122.502 120.400 0.015 0.000 2.350 21 D HA 0.529 5.173 4.640 0.006 0.000 0.249 21 D C 1.210 177.568 176.300 0.097 0.000 1.119 21 D CA 0.269 54.298 54.000 0.049 0.000 0.886 21 D CB 1.562 42.392 40.800 0.049 0.000 1.195 21 D HN 0.241 nan 8.370 nan 0.000 0.437 22 A N 2.147 125.008 122.820 0.068 0.000 1.933 22 A HA -0.188 4.136 4.320 0.006 0.000 0.218 22 A C 2.075 179.701 177.584 0.071 0.000 1.175 22 A CA 1.921 53.996 52.037 0.064 0.000 0.628 22 A CB -0.518 18.505 19.000 0.038 0.000 0.814 22 A HN 0.574 nan 8.150 nan 0.000 0.444 23 S N -1.103 114.641 115.700 0.074 0.000 2.419 23 S HA -0.184 4.290 4.470 0.006 0.000 0.233 23 S C 1.772 176.422 174.600 0.084 0.000 1.016 23 S CA 1.371 59.609 58.200 0.063 0.000 0.974 23 S CB -0.709 62.524 63.200 0.055 0.000 0.786 23 S HN 0.567 nan 8.310 nan 0.000 0.492 24 F N 3.254 123.194 119.950 -0.017 0.000 2.075 24 F HA 0.012 4.545 4.527 0.009 0.000 0.297 24 F C 1.932 177.721 175.800 -0.018 0.000 1.113 24 F CA 1.789 59.777 58.000 -0.021 0.000 1.218 24 F CB -0.807 38.179 39.000 -0.023 0.000 0.984 24 F HN 0.167 nan 8.300 nan 0.000 0.472 25 N N -0.034 118.632 118.700 -0.057 0.000 2.188 25 N HA -0.160 4.584 4.740 0.006 0.000 0.184 25 N C 1.736 177.161 175.510 -0.141 0.000 1.018 25 N CA 1.092 54.046 53.050 -0.160 0.000 0.858 25 N CB -0.380 38.107 38.487 0.001 0.000 0.989 25 N HN 0.327 nan 8.380 nan 0.000 0.426 26 Q N 0.035 119.793 119.800 -0.070 0.000 2.167 26 Q HA -0.027 4.317 4.340 0.006 0.000 0.202 26 Q C 2.128 178.088 176.000 -0.068 0.000 0.970 26 Q CA 1.028 56.800 55.803 -0.050 0.000 0.855 26 Q CB -0.771 27.958 28.738 -0.015 0.000 0.911 26 Q HN 0.465 nan 8.270 nan 0.000 0.438 27 c N -0.942 117.600 118.600 -0.096 0.000 2.429 27 c HA -0.054 4.520 4.570 0.006 0.000 0.277 27 c C 2.854 176.881 174.090 -0.106 0.000 1.262 27 c CA 1.393 57.669 56.329 -0.087 0.000 1.733 27 c CB -1.173 41.276 42.510 -0.101 0.000 2.010 27 c HN 0.646 nan 8.230 nan 0.000 0.483 28 S N -0.478 115.103 115.700 -0.199 0.000 2.383 28 S HA -0.134 4.339 4.470 0.006 0.000 0.227 28 S C 1.889 176.427 174.600 -0.103 0.000 1.026 28 S CA 2.212 60.304 58.200 -0.181 0.000 0.981 28 S CB -0.420 62.593 63.200 -0.312 0.000 0.818 28 S HN 0.808 nan 8.310 nan 0.000 0.472 29 T N 1.634 116.132 114.554 -0.094 0.000 2.821 29 T HA -0.050 4.304 4.350 0.006 0.000 0.267 29 T C 1.266 175.946 174.700 -0.033 0.000 1.046 29 T CA 1.345 63.410 62.100 -0.057 0.000 1.139 29 T CB -0.437 68.403 68.868 -0.048 0.000 0.871 29 T HN 0.383 nan 8.240 nan 0.000 0.454 30 D N 1.195 121.578 120.400 -0.028 0.000 2.178 30 D HA -0.033 4.610 4.640 0.006 0.000 0.202 30 D C 2.357 178.658 176.300 0.002 0.000 0.974 30 D CA 1.304 55.300 54.000 -0.008 0.000 0.841 30 D CB -0.152 40.648 40.800 0.001 0.000 0.953 30 D HN 0.546 nan 8.370 nan 0.000 0.478 31 S N -1.955 113.746 115.700 0.003 0.000 2.524 31 S HA 0.331 4.805 4.470 0.006 0.000 0.222 31 S C 1.771 176.388 174.600 0.028 0.000 1.040 31 S CA 0.600 58.811 58.200 0.019 0.000 0.915 31 S CB 0.969 64.186 63.200 0.028 0.000 0.831 31 S HN 0.234 nan 8.310 nan 0.000 0.492 32 G N 0.557 109.366 108.800 0.015 0.000 2.159 32 G HA2 -0.300 3.664 3.960 0.006 0.000 0.256 32 G HA3 -0.300 3.664 3.960 0.006 0.000 0.256 32 G C -0.240 174.687 174.900 0.045 0.000 0.977 32 G CA 0.353 45.461 45.100 0.012 0.000 0.652 32 G HN 0.696 nan 8.290 nan 0.000 0.531 33 Y N 2.041 122.283 120.300 -0.096 0.000 2.367 33 Y HA 0.612 5.166 4.550 0.006 0.000 0.342 33 Y C 0.308 176.133 175.900 -0.126 0.000 0.979 33 Y CA -0.884 57.149 58.100 -0.111 0.000 1.161 33 Y CB 1.386 39.765 38.460 -0.135 0.000 1.155 33 Y HN 0.049 nan 8.280 nan 0.000 0.503 34 S N 8.016 123.386 115.700 -0.550 0.000 2.642 34 S HA 0.142 4.615 4.470 0.006 0.000 0.309 34 S C 1.248 175.463 174.600 -0.643 0.000 1.125 34 S CA -0.451 57.470 58.200 -0.465 0.000 1.055 34 S CB 0.084 63.112 63.200 -0.287 0.000 1.157 34 S HN 0.935 nan 8.310 nan 0.000 0.513 35 M N 2.274 121.558 119.600 -0.526 0.000 2.144 35 M HA -0.131 4.353 4.480 0.006 0.000 0.260 35 M C 1.515 177.738 176.300 -0.128 0.000 1.067 35 M CA 1.799 56.915 55.300 -0.307 0.000 1.095 35 M CB -0.357 32.231 32.600 -0.020 0.000 1.365 35 M HN 0.582 nan 8.290 nan 0.000 0.406 36 L N -1.070 120.122 121.223 -0.052 0.000 2.217 36 L HA -0.097 4.247 4.340 0.006 0.000 0.211 36 L C 2.217 179.043 176.870 -0.073 0.000 1.107 36 L CA 1.408 56.239 54.840 -0.014 0.000 0.783 36 L CB -0.690 41.393 42.059 0.039 0.000 0.919 36 L HN 0.453 nan 8.230 nan 0.000 0.442 37 T N -3.990 110.489 114.554 -0.125 0.000 3.044 37 T HA 0.369 4.722 4.350 0.006 0.000 0.260 37 T C 0.747 175.364 174.700 -0.138 0.000 1.019 37 T CA 0.037 62.069 62.100 -0.112 0.000 0.921 37 T CB 0.183 68.992 68.868 -0.098 0.000 1.053 37 T HN 0.107 nan 8.240 nan 0.000 0.533 38 A N 1.575 124.258 122.820 -0.228 0.000 2.524 38 A HA 0.442 4.766 4.320 0.006 0.000 0.250 38 A C 0.990 178.528 177.584 -0.075 0.000 1.078 38 A CA -0.287 51.616 52.037 -0.224 0.000 0.761 38 A CB 0.196 18.890 19.000 -0.509 0.000 1.012 38 A HN 0.319 nan 8.150 nan 0.000 0.500 39 K N 0.981 121.363 120.400 -0.030 0.000 2.404 39 K HA 0.400 4.723 4.320 0.006 0.000 0.194 39 K C 0.413 177.030 176.600 0.028 0.000 1.023 39 K CA 1.035 57.321 56.287 -0.001 0.000 1.094 39 K CB 0.548 33.047 32.500 -0.002 0.000 0.841 39 K HN 0.815 nan 8.250 nan 0.000 0.523 40 A N -0.305 122.552 122.820 0.062 0.000 2.569 40 A HA 0.561 4.884 4.320 0.006 0.000 0.290 40 A C -1.018 176.646 177.584 0.133 0.000 1.136 40 A CA -0.802 51.282 52.037 0.079 0.000 0.710 40 A CB 0.727 19.768 19.000 0.069 0.000 1.303 40 A HN 0.070 nan 8.150 nan 0.000 0.413 41 L N 0.955 122.216 121.223 0.063 0.000 2.472 41 L HA 0.286 4.630 4.340 0.006 0.000 0.260 41 L C -1.870 174.912 176.870 -0.147 0.000 1.209 41 L CA -1.511 53.319 54.840 -0.017 0.000 0.817 41 L CB 0.344 42.414 42.059 0.019 0.000 1.106 41 L HN 0.463 nan 8.230 nan 0.000 0.479 42 P HA 0.078 nan 4.420 nan 0.000 0.272 42 P C -0.584 176.518 177.300 -0.329 0.000 1.223 42 P CA -0.406 62.205 63.100 -0.815 0.000 0.784 42 P CB 0.424 31.218 31.700 -1.510 0.000 0.923 43 T N -2.110 112.346 114.554 -0.163 0.000 2.770 43 T HA 0.138 4.491 4.350 0.006 0.000 0.281 43 T C 1.275 176.030 174.700 0.092 0.000 0.981 43 T CA -0.133 61.972 62.100 0.008 0.000 0.955 43 T CB -0.330 68.547 68.868 0.016 0.000 1.060 43 T HN 0.252 nan 8.240 nan 0.000 0.531 44 T N 0.970 115.599 114.554 0.125 0.000 2.746 44 T HA -0.030 4.323 4.350 0.006 0.000 0.267 44 T C 2.388 177.148 174.700 0.100 0.000 1.039 44 T CA 1.422 63.606 62.100 0.140 0.000 1.142 44 T CB -0.918 67.993 68.868 0.071 0.000 0.866 44 T HN 0.775 nan 8.240 nan 0.000 0.444 45 A N 1.107 123.960 122.820 0.054 0.000 1.933 45 A HA -0.168 4.156 4.320 0.006 0.000 0.218 45 A C 2.267 179.865 177.584 0.025 0.000 1.175 45 A CA 1.613 53.670 52.037 0.034 0.000 0.628 45 A CB -0.622 18.392 19.000 0.023 0.000 0.814 45 A HN 0.521 nan 8.150 nan 0.000 0.444 46 Q N -2.071 117.723 119.800 -0.010 0.000 2.123 46 Q HA -0.130 4.214 4.340 0.006 0.000 0.199 46 Q C 1.834 177.788 176.000 -0.078 0.000 0.966 46 Q CA 1.446 57.206 55.803 -0.072 0.000 0.845 46 Q CB -0.235 28.398 28.738 -0.174 0.000 0.907 46 Q HN 0.784 nan 8.270 nan 0.000 0.439 47 Y N 0.895 121.164 120.300 -0.051 0.000 2.274 47 Y HA -0.185 4.368 4.550 0.006 0.000 0.290 47 Y C 1.987 177.870 175.900 -0.028 0.000 1.145 47 Y CA 1.155 59.234 58.100 -0.035 0.000 1.203 47 Y CB 0.096 38.522 38.460 -0.056 0.000 0.984 47 Y HN -0.021 nan 8.280 nan 0.000 0.533 48 K N -0.301 120.178 120.400 0.131 0.000 2.097 48 K HA -0.144 4.179 4.320 0.006 0.000 0.206 48 K C 1.919 178.554 176.600 0.058 0.000 1.049 48 K CA 1.320 57.647 56.287 0.066 0.000 0.933 48 K CB -0.288 32.236 32.500 0.041 0.000 0.717 48 K HN 0.279 nan 8.250 nan 0.000 0.442 49 L N 0.145 121.400 121.223 0.054 0.000 2.072 49 L HA -0.119 4.225 4.340 0.006 0.000 0.205 49 L C 2.446 179.361 176.870 0.074 0.000 1.079 49 L CA 1.032 55.900 54.840 0.047 0.000 0.752 49 L CB -0.304 41.772 42.059 0.029 0.000 0.906 49 L HN 0.216 nan 8.230 nan 0.000 0.436 50 M N -1.041 118.621 119.600 0.103 0.000 2.117 50 M HA -0.231 4.253 4.480 0.006 0.000 0.262 50 M C 2.489 178.966 176.300 0.296 0.000 1.065 50 M CA 1.523 56.935 55.300 0.187 0.000 1.114 50 M CB -0.628 32.108 32.600 0.227 0.000 1.361 50 M HN 0.366 nan 8.290 nan 0.000 0.408 51 c N 0.213 118.948 118.600 0.225 0.000 2.422 51 c HA -0.059 4.515 4.570 0.006 0.000 0.279 51 c C 2.805 176.949 174.090 0.091 0.000 1.305 51 c CA 1.071 57.462 56.329 0.104 0.000 1.757 51 c CB -1.300 41.170 42.510 -0.066 0.000 1.962 51 c HN 0.627 nan 8.230 nan 0.000 0.499 52 A N -0.647 122.219 122.820 0.077 0.000 2.218 52 A HA 0.160 4.483 4.320 0.006 0.000 0.209 52 A C 1.234 178.856 177.584 0.064 0.000 1.168 52 A CA 0.516 52.586 52.037 0.054 0.000 0.804 52 A CB -0.177 18.844 19.000 0.036 0.000 0.834 52 A HN 0.438 nan 8.150 nan 0.000 0.482 53 S N -0.439 115.314 115.700 0.089 0.000 2.465 53 S HA 0.293 4.767 4.470 0.006 0.000 0.279 53 S C 1.208 175.854 174.600 0.078 0.000 1.201 53 S CA 0.010 58.253 58.200 0.072 0.000 1.053 53 S CB 0.624 63.863 63.200 0.065 0.000 0.953 53 S HN 0.375 nan 8.310 nan 0.000 0.488 54 T N 5.025 119.612 114.554 0.054 0.000 2.788 54 T HA -0.063 4.291 4.350 0.006 0.000 0.268 54 T C 2.065 176.791 174.700 0.044 0.000 1.044 54 T CA 1.513 63.643 62.100 0.050 0.000 1.139 54 T CB -0.382 68.508 68.868 0.036 0.000 0.867 54 T HN 0.772 nan 8.240 nan 0.000 0.454 55 A N 0.524 123.364 122.820 0.033 0.000 1.877 55 A HA -0.118 4.205 4.320 0.006 0.000 0.216 55 A C 2.683 180.275 177.584 0.013 0.000 1.186 55 A CA 1.487 53.536 52.037 0.021 0.000 0.620 55 A CB -1.253 17.752 19.000 0.008 0.000 0.822 55 A HN 0.629 nan 8.150 nan 0.000 0.443 56 c N -0.234 118.375 118.600 0.015 0.000 2.425 56 c HA -0.076 4.498 4.570 0.006 0.000 0.277 56 c C 2.658 176.710 174.090 -0.064 0.000 1.280 56 c CA 1.019 57.330 56.329 -0.030 0.000 1.744 56 c CB -1.475 41.046 42.510 0.018 0.000 1.989 56 c HN 0.619 nan 8.230 nan 0.000 0.491 57 N N 0.510 119.241 118.700 0.052 0.000 2.188 57 N HA -0.102 4.641 4.740 0.006 0.000 0.184 57 N C 1.715 177.244 175.510 0.031 0.000 1.018 57 N CA 1.550 54.654 53.050 0.090 0.000 0.858 57 N CB -0.369 38.210 38.487 0.154 0.000 0.989 57 N HN 0.511 nan 8.380 nan 0.000 0.426 58 T N 1.707 116.277 114.554 0.026 0.000 2.777 58 T HA -0.067 4.286 4.350 0.006 0.000 0.266 58 T C 1.944 176.650 174.700 0.010 0.000 1.040 58 T CA 0.707 62.820 62.100 0.022 0.000 1.141 58 T CB -0.022 68.863 68.868 0.027 0.000 0.868 58 T HN 0.221 nan 8.240 nan 0.000 0.444 59 M N 0.661 120.261 119.600 -0.000 0.000 2.086 59 M HA -0.099 4.384 4.480 0.006 0.000 0.261 59 M C 1.911 178.194 176.300 -0.030 0.000 1.067 59 M CA 1.650 56.956 55.300 0.009 0.000 1.116 59 M CB -0.238 32.378 32.600 0.028 0.000 1.348 59 M HN 0.116 nan 8.290 nan 0.000 0.407 60 I N 0.679 121.184 120.570 -0.108 0.000 2.163 60 I HA -0.313 3.861 4.170 0.006 0.000 0.243 60 I C 2.260 178.352 176.117 -0.043 0.000 1.085 60 I CA 1.678 62.894 61.300 -0.139 0.000 1.347 60 I CB -1.327 36.496 38.000 -0.294 0.000 1.044 60 I HN 0.331 nan 8.210 nan 0.000 0.408 61 K N 0.748 121.141 120.400 -0.012 0.000 2.063 61 K HA -0.208 4.116 4.320 0.006 0.000 0.208 61 K C 2.139 178.745 176.600 0.010 0.000 1.048 61 K CA 1.544 57.837 56.287 0.011 0.000 0.928 61 K CB -0.047 32.467 32.500 0.023 0.000 0.713 61 K HN 0.127 nan 8.250 nan 0.000 0.442 62 K N 0.267 120.672 120.400 0.009 0.000 2.057 62 K HA -0.064 4.260 4.320 0.006 0.000 0.207 62 K C 1.919 178.528 176.600 0.014 0.000 1.049 62 K CA 1.365 57.661 56.287 0.014 0.000 0.931 62 K CB -0.040 32.470 32.500 0.016 0.000 0.714 62 K HN 0.094 nan 8.250 nan 0.000 0.440 63 I N 0.249 120.825 120.570 0.010 0.000 2.286 63 I HA -0.276 3.898 4.170 0.006 0.000 0.248 63 I C 1.995 178.129 176.117 0.028 0.000 1.115 63 I CA 0.919 62.230 61.300 0.018 0.000 1.392 63 I CB -0.121 37.888 38.000 0.015 0.000 1.065 63 I HN -0.024 nan 8.210 nan 0.000 0.418 64 V N 0.961 120.883 119.914 0.013 0.000 2.407 64 V HA -0.276 3.847 4.120 0.006 0.000 0.248 64 V C 2.660 178.777 176.094 0.038 0.000 1.055 64 V CA 2.475 64.781 62.300 0.011 0.000 1.049 64 V CB -1.044 30.772 31.823 -0.012 0.000 0.662 64 V HN 0.654 nan 8.190 nan 0.000 0.455 65 T N -2.046 112.528 114.554 0.033 0.000 2.995 65 T HA -0.046 4.308 4.350 0.006 0.000 0.269 65 T C 1.629 176.357 174.700 0.045 0.000 1.091 65 T CA 0.914 63.037 62.100 0.038 0.000 1.128 65 T CB -0.364 68.520 68.868 0.028 0.000 0.891 65 T HN 0.402 nan 8.240 nan 0.000 0.492 66 L N 0.708 121.959 121.223 0.047 0.000 2.610 66 L HA 0.181 4.525 4.340 0.006 0.000 0.232 66 L C 0.852 177.764 176.870 0.069 0.000 1.149 66 L CA 0.111 54.980 54.840 0.050 0.000 0.872 66 L CB -1.120 40.965 42.059 0.042 0.000 0.992 66 L HN 0.369 nan 8.230 nan 0.000 0.447 67 N N 0.207 118.965 118.700 0.095 0.000 2.667 67 N HA -0.116 4.627 4.740 0.006 0.000 0.263 67 N C -2.366 173.227 175.510 0.139 0.000 1.038 67 N CA -0.121 53.010 53.050 0.134 0.000 0.749 67 N CB -0.468 38.072 38.487 0.087 0.000 0.892 67 N HN 0.131 nan 8.380 nan 0.000 0.546 68 P HA 0.219 nan 4.420 nan 0.000 0.272 68 P C -2.479 174.909 177.300 0.146 0.000 1.223 68 P CA -0.936 62.264 63.100 0.166 0.000 0.784 68 P CB 0.198 32.012 31.700 0.191 0.000 0.923 69 P HA 0.029 nan 4.420 nan 0.000 0.271 69 P C -0.288 177.000 177.300 -0.019 0.000 1.218 69 P CA -0.016 63.071 63.100 -0.023 0.000 0.780 69 P CB 0.315 31.999 31.700 -0.028 0.000 0.901 70 N N 2.206 120.804 118.700 -0.169 0.000 3.124 70 N HA 0.193 4.936 4.740 0.006 0.000 0.284 70 N C -0.945 174.549 175.510 -0.027 0.000 1.209 70 N CA -0.271 52.694 53.050 -0.141 0.000 1.149 70 N CB -1.168 37.090 38.487 -0.383 0.000 1.434 70 N HN 0.431 nan 8.380 nan 0.000 0.529 71 c N -0.679 117.944 118.600 0.038 0.000 3.292 71 c HA 0.454 5.027 4.570 0.006 0.000 0.338 71 c C -0.912 173.223 174.090 0.075 0.000 1.323 71 c CA -1.375 54.978 56.329 0.040 0.000 1.232 71 c CB 0.655 43.167 42.510 0.003 0.000 1.517 71 c HN 0.288 nan 8.230 nan 0.000 0.470 72 D N 1.724 122.167 120.400 0.072 0.000 2.358 72 D HA 0.453 5.097 4.640 0.006 0.000 0.258 72 D C -0.278 176.062 176.300 0.067 0.000 1.223 72 D CA 0.613 54.665 54.000 0.087 0.000 0.886 72 D CB 1.035 41.882 40.800 0.079 0.000 1.120 72 D HN 0.721 nan 8.370 nan 0.000 0.482 73 L N 1.812 123.086 121.223 0.084 0.000 2.334 73 L HA 0.486 4.830 4.340 0.006 0.000 0.273 73 L C -0.355 176.582 176.870 0.112 0.000 1.013 73 L CA -0.438 54.453 54.840 0.085 0.000 0.816 73 L CB 1.876 43.996 42.059 0.102 0.000 1.278 73 L HN 0.117 nan 8.230 nan 0.000 0.431 74 T N 3.363 118.000 114.554 0.139 0.000 2.767 74 T HA 0.339 4.693 4.350 0.006 0.000 0.288 74 T C -0.271 174.544 174.700 0.192 0.000 0.963 74 T CA -0.345 61.840 62.100 0.142 0.000 1.019 74 T CB 1.256 70.199 68.868 0.126 0.000 0.923 74 T HN 0.377 nan 8.240 nan 0.000 0.468 75 V N 7.901 127.872 119.914 0.094 0.000 2.387 75 V HA 0.123 4.247 4.120 0.006 0.000 0.260 75 V C -0.954 175.124 176.094 -0.027 0.000 1.054 75 V CA -1.427 60.886 62.300 0.022 0.000 0.967 75 V CB 0.792 32.618 31.823 0.005 0.000 1.036 75 V HN 0.751 nan 8.190 nan 0.000 0.481 76 P HA -0.167 nan 4.420 nan 0.000 0.217 76 P C 1.430 178.677 177.300 -0.089 0.000 1.148 76 P CA 1.725 64.754 63.100 -0.119 0.000 0.828 76 P CB 0.054 31.578 31.700 -0.293 0.000 0.783 77 T N -3.852 110.640 114.554 -0.102 0.000 3.067 77 T HA 0.049 4.403 4.350 0.006 0.000 0.261 77 T C 1.737 176.407 174.700 -0.050 0.000 1.110 77 T CA 1.151 63.207 62.100 -0.072 0.000 1.113 77 T CB -0.539 68.284 68.868 -0.075 0.000 0.917 77 T HN 0.286 nan 8.240 nan 0.000 0.499 78 S N -0.576 115.098 115.700 -0.042 0.000 2.727 78 S HA 0.547 5.021 4.470 0.006 0.000 0.249 78 S C 1.873 176.464 174.600 -0.015 0.000 1.079 78 S CA 0.550 58.730 58.200 -0.033 0.000 0.912 78 S CB 0.052 63.227 63.200 -0.041 0.000 0.861 78 S HN 1.141 nan 8.310 nan 0.000 0.484 79 G N 1.261 110.058 108.800 -0.004 0.000 2.194 79 G HA2 -0.198 3.766 3.960 0.006 0.000 0.236 79 G HA3 -0.198 3.766 3.960 0.006 0.000 0.236 79 G C -0.080 174.831 174.900 0.019 0.000 0.987 79 G CA 0.021 45.128 45.100 0.012 0.000 0.635 79 G HN 0.821 nan 8.290 nan 0.000 0.520 80 L N 1.679 122.909 121.223 0.012 0.000 2.490 80 L HA 0.573 4.917 4.340 0.006 0.000 0.274 80 L C 0.322 177.208 176.870 0.027 0.000 1.201 80 L CA 0.038 54.887 54.840 0.015 0.000 0.869 80 L CB 1.170 43.234 42.059 0.008 0.000 1.123 80 L HN 0.137 nan 8.230 nan 0.000 0.484 81 V N 6.857 126.787 119.914 0.027 0.000 2.448 81 V HA 0.629 4.752 4.120 0.006 0.000 0.295 81 V C -0.152 175.961 176.094 0.031 0.000 1.025 81 V CA -0.415 61.910 62.300 0.042 0.000 0.859 81 V CB 1.271 33.124 31.823 0.050 0.000 0.988 81 V HN 0.867 nan 8.190 nan 0.000 0.431 82 L N 2.193 123.444 121.223 0.047 0.000 2.775 82 L HA 0.694 5.038 4.340 0.006 0.000 0.263 82 L C -1.205 175.757 176.870 0.154 0.000 1.017 82 L CA -0.788 54.084 54.840 0.052 0.000 0.891 82 L CB 2.431 44.384 42.059 -0.177 0.000 1.482 82 L HN 0.431 nan 8.230 nan 0.000 0.410 83 N N 1.320 120.206 118.700 0.310 0.000 2.521 83 N HA 0.242 4.986 4.740 0.006 0.000 0.236 83 N C 0.676 176.410 175.510 0.373 0.000 1.067 83 N CA -0.166 53.067 53.050 0.305 0.000 0.939 83 N CB 1.442 40.100 38.487 0.284 0.000 1.201 83 N HN 0.646 nan 8.380 nan 0.000 0.511 84 V N 4.090 124.157 119.914 0.256 0.000 2.332 84 V HA -0.280 3.844 4.120 0.006 0.000 0.248 84 V C 1.773 178.012 176.094 0.240 0.000 1.055 84 V CA 1.673 64.109 62.300 0.227 0.000 1.038 84 V CB -1.049 30.874 31.823 0.167 0.000 0.651 84 V HN 0.691 nan 8.190 nan 0.000 0.450 85 Y N 2.137 122.511 120.300 0.125 0.000 2.070 85 Y HA -0.330 4.224 4.550 0.006 0.000 0.280 85 Y C 2.929 178.885 175.900 0.093 0.000 1.148 85 Y CA 2.397 60.552 58.100 0.092 0.000 1.125 85 Y CB -0.531 37.966 38.460 0.062 0.000 0.975 85 Y HN 0.370 nan 8.280 nan 0.000 0.492 86 S N -1.018 114.798 115.700 0.193 0.000 2.382 86 S HA -0.257 4.216 4.470 0.006 0.000 0.228 86 S C 1.873 176.432 174.600 -0.068 0.000 1.027 86 S CA 1.438 59.644 58.200 0.010 0.000 0.991 86 S CB -1.327 61.887 63.200 0.024 0.000 0.823 86 S HN 0.580 nan 8.310 nan 0.000 0.469 87 Y N 2.128 122.460 120.300 0.054 0.000 2.200 87 Y HA 0.162 4.716 4.550 0.006 0.000 0.290 87 Y C 3.000 178.949 175.900 0.082 0.000 1.137 87 Y CA 0.800 58.950 58.100 0.083 0.000 1.163 87 Y CB -0.769 37.760 38.460 0.115 0.000 0.988 87 Y HN 0.407 nan 8.280 nan 0.000 0.518 88 A N 0.141 123.063 122.820 0.170 0.000 1.898 88 A HA -0.176 4.148 4.320 0.006 0.000 0.216 88 A C 2.030 179.632 177.584 0.029 0.000 1.181 88 A CA 1.713 53.796 52.037 0.077 0.000 0.620 88 A CB -0.621 18.389 19.000 0.017 0.000 0.819 88 A HN 0.442 nan 8.150 nan 0.000 0.442 89 N N -0.203 118.435 118.700 -0.104 0.000 2.396 89 N HA -0.084 4.659 4.740 0.006 0.000 0.180 89 N C 1.515 176.995 175.510 -0.050 0.000 1.028 89 N CA 1.114 54.077 53.050 -0.146 0.000 0.893 89 N CB -0.117 38.148 38.487 -0.369 0.000 0.967 89 N HN 0.500 nan 8.380 nan 0.000 0.440 90 G N -0.865 107.927 108.800 -0.014 0.000 3.088 90 G HA2 -0.057 3.906 3.960 0.006 0.000 0.217 90 G HA3 -0.057 3.906 3.960 0.006 0.000 0.217 90 G C 1.042 175.975 174.900 0.056 0.000 1.159 90 G CA -0.426 44.665 45.100 -0.015 0.000 0.760 90 G HN 0.139 nan 8.290 nan 0.000 0.550 91 F N 3.247 123.192 119.950 -0.008 0.000 2.095 91 F HA -0.200 4.332 4.527 0.007 0.000 0.298 91 F C 2.886 178.681 175.800 -0.008 0.000 1.104 91 F CA 1.993 60.008 58.000 0.025 0.000 1.232 91 F CB -0.182 38.858 39.000 0.066 0.000 0.987 91 F HN 0.236 nan 8.300 nan 0.000 0.475 92 S N -0.147 115.576 115.700 0.039 0.000 2.370 92 S HA -0.276 4.197 4.470 0.006 0.000 0.226 92 S C 1.753 176.270 174.600 -0.138 0.000 1.033 92 S CA 1.720 59.880 58.200 -0.066 0.000 1.011 92 S CB -1.325 61.885 63.200 0.016 0.000 0.852 92 S HN 0.623 nan 8.310 nan 0.000 0.457 93 N N 1.689 120.324 118.700 -0.108 0.000 2.188 93 N HA -0.063 4.681 4.740 0.006 0.000 0.184 93 N C 1.745 177.149 175.510 -0.176 0.000 1.018 93 N CA 1.163 54.142 53.050 -0.118 0.000 0.858 93 N CB -0.178 38.255 38.487 -0.091 0.000 0.989 93 N HN 0.370 nan 8.380 nan 0.000 0.426 94 K N 1.400 121.660 120.400 -0.234 0.000 2.009 94 K HA -0.053 4.271 4.320 0.006 0.000 0.210 94 K C 1.742 178.119 176.600 -0.372 0.000 1.049 94 K CA 1.443 57.532 56.287 -0.330 0.000 0.929 94 K CB -0.644 31.609 32.500 -0.411 0.000 0.714 94 K HN 0.165 nan 8.250 nan 0.000 0.440 95 c N 0.462 118.792 118.600 -0.449 0.000 2.419 95 c HA 0.015 4.588 4.570 0.006 0.000 0.281 95 c C 2.563 176.524 174.090 -0.216 0.000 1.336 95 c CA 1.121 57.227 56.329 -0.372 0.000 1.770 95 c CB -0.970 41.267 42.510 -0.456 0.000 1.929 95 c HN 0.510 nan 8.230 nan 0.000 0.509 96 S N 1.021 116.613 115.700 -0.181 0.000 2.461 96 S HA -0.085 4.389 4.470 0.006 0.000 0.228 96 S C 1.837 176.372 174.600 -0.109 0.000 1.005 96 S CA 1.195 59.324 58.200 -0.119 0.000 0.942 96 S CB -0.258 62.885 63.200 -0.095 0.000 0.776 96 S HN 0.844 nan 8.310 nan 0.000 0.514 97 S N 0.548 116.168 115.700 -0.134 0.000 2.605 97 S HA 0.339 4.812 4.470 0.006 0.000 0.217 97 S C 0.352 174.885 174.600 -0.112 0.000 0.958 97 S CA -0.352 57.779 58.200 -0.116 0.000 0.919 97 S CB -0.306 62.817 63.200 -0.128 0.000 0.780 97 S HN 0.247 nan 8.310 nan 0.000 0.507 98 L N 0.000 121.154 121.223 -0.115 0.000 2.949 98 L HA 0.000 4.344 4.340 0.006 0.000 0.249 98 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 98 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502