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 1kra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 E N 2.300 122.491 120.200 -0.016 0.000 2.252 2 E HA -0.140 4.210 4.350 0.000 0.000 0.218 2 E C -1.018 175.573 176.600 -0.015 0.000 1.253 2 E CA 0.445 56.836 56.400 -0.013 0.000 0.705 2 E CB -1.738 27.955 29.700 -0.012 0.000 1.172 2 E HN 0.454 nan 8.360 nan 0.000 0.369 3 L N 0.881 122.094 121.223 -0.017 0.000 2.410 3 L HA 0.182 4.522 4.340 0.000 0.000 0.273 3 L C 1.382 178.244 176.870 -0.012 0.000 1.144 3 L CA 0.251 55.081 54.840 -0.018 0.000 0.863 3 L CB 0.208 42.254 42.059 -0.022 0.000 1.140 3 L HN 0.268 nan 8.230 nan 0.000 0.463 4 T N 0.066 114.613 114.554 -0.011 0.000 2.847 4 T HA 0.269 4.620 4.350 0.000 0.000 0.279 4 T C -1.859 172.838 174.700 -0.005 0.000 0.984 4 T CA -1.784 60.312 62.100 -0.007 0.000 0.988 4 T CB 1.332 70.197 68.868 -0.005 0.000 1.040 4 T HN 0.302 nan 8.240 nan 0.000 0.528 5 P HA -0.135 nan 4.420 nan 0.000 0.215 5 P C 1.723 179.024 177.300 0.002 0.000 1.153 5 P CA 1.168 64.269 63.100 0.001 0.000 0.853 5 P CB -0.057 31.645 31.700 0.003 0.000 0.788 6 R N 0.255 120.757 120.500 0.002 0.000 2.152 6 R HA -0.104 4.236 4.340 0.000 0.000 0.232 6 R C 1.732 178.032 176.300 -0.001 0.000 1.117 6 R CA 1.473 57.576 56.100 0.004 0.000 0.981 6 R CB -1.073 29.231 30.300 0.006 0.000 0.870 6 R HN 0.228 nan 8.270 nan 0.000 0.451 7 E N 1.179 121.374 120.200 -0.008 0.000 2.072 7 E HA -0.070 4.280 4.350 0.000 0.000 0.190 7 E C 1.840 178.430 176.600 -0.018 0.000 0.982 7 E CA 1.007 57.396 56.400 -0.019 0.000 0.803 7 E CB 0.100 29.784 29.700 -0.027 0.000 0.755 7 E HN 0.385 nan 8.360 nan 0.000 0.453 8 K N 0.716 121.110 120.400 -0.010 0.000 2.148 8 K HA -0.145 4.175 4.320 0.000 0.000 0.204 8 K C 1.698 178.302 176.600 0.007 0.000 1.050 8 K CA 1.185 57.469 56.287 -0.004 0.000 0.942 8 K CB -0.014 32.485 32.500 -0.002 0.000 0.724 8 K HN 0.015 nan 8.250 nan 0.000 0.446 9 D N 1.109 121.515 120.400 0.009 0.000 2.117 9 D HA -0.109 4.531 4.640 0.000 0.000 0.198 9 D C 1.657 177.972 176.300 0.026 0.000 0.982 9 D CA 1.119 55.129 54.000 0.017 0.000 0.828 9 D CB 0.237 41.047 40.800 0.015 0.000 0.967 9 D HN -0.075 nan 8.370 nan 0.000 0.464 10 K N 0.109 120.522 120.400 0.021 0.000 2.283 10 K HA -0.043 4.277 4.320 0.000 0.000 0.202 10 K C 2.228 178.864 176.600 0.060 0.000 1.048 10 K CA 0.180 56.487 56.287 0.033 0.000 0.948 10 K CB -0.253 32.255 32.500 0.013 0.000 0.742 10 K HN 0.327 nan 8.250 nan 0.000 0.458 11 L N 0.777 122.024 121.223 0.039 0.000 2.191 11 L HA -0.143 4.197 4.340 0.000 0.000 0.212 11 L C 2.416 179.362 176.870 0.127 0.000 1.103 11 L CA 0.601 55.481 54.840 0.067 0.000 0.769 11 L CB -0.292 41.781 42.059 0.023 0.000 0.908 11 L HN 0.145 nan 8.230 nan 0.000 0.438 12 L N -0.736 120.536 121.223 0.081 0.000 2.072 12 L HA -0.216 4.124 4.340 0.000 0.000 0.205 12 L C 2.455 179.369 176.870 0.073 0.000 1.079 12 L CA 0.978 55.859 54.840 0.068 0.000 0.752 12 L CB -0.046 42.038 42.059 0.041 0.000 0.906 12 L HN 0.166 nan 8.230 nan 0.000 0.436 13 L N -0.511 120.758 121.223 0.077 0.000 2.012 13 L HA -0.258 4.082 4.340 0.000 0.000 0.210 13 L C 2.267 179.192 176.870 0.092 0.000 1.073 13 L CA 2.013 56.893 54.840 0.066 0.000 0.748 13 L CB -0.885 41.212 42.059 0.063 0.000 0.891 13 L HN 0.360 nan 8.230 nan 0.000 0.431 14 F N -0.021 119.923 119.950 -0.010 0.000 2.069 14 F HA -0.264 4.263 4.527 0.000 0.000 0.298 14 F C 2.306 178.101 175.800 -0.007 0.000 1.113 14 F CA 2.375 60.369 58.000 -0.009 0.000 1.214 14 F CB -0.786 38.206 39.000 -0.013 0.000 0.978 14 F HN 0.101 nan 8.300 nan 0.000 0.474 15 T N 0.692 115.298 114.554 0.086 0.000 2.746 15 T HA -0.173 4.177 4.350 0.000 0.000 0.267 15 T C 2.207 176.849 174.700 -0.097 0.000 1.039 15 T CA 1.386 63.468 62.100 -0.030 0.000 1.142 15 T CB -0.901 68.013 68.868 0.075 0.000 0.866 15 T HN 0.395 nan 8.240 nan 0.000 0.444 16 A N 1.476 124.265 122.820 -0.053 0.000 1.933 16 A HA 0.134 4.455 4.320 0.000 0.000 0.218 16 A C 2.646 180.171 177.584 -0.098 0.000 1.175 16 A CA 1.816 53.818 52.037 -0.058 0.000 0.628 16 A CB -1.062 17.918 19.000 -0.034 0.000 0.814 16 A HN 0.518 nan 8.150 nan 0.000 0.444 17 A N -0.250 122.489 122.820 -0.135 0.000 1.930 17 A HA -0.009 4.311 4.320 0.000 0.000 0.217 17 A C 2.126 179.589 177.584 -0.202 0.000 1.175 17 A CA 1.376 53.319 52.037 -0.157 0.000 0.627 17 A CB -0.572 18.332 19.000 -0.160 0.000 0.815 17 A HN 0.480 nan 8.150 nan 0.000 0.443 18 L N -0.422 120.624 121.223 -0.296 0.000 2.079 18 L HA -0.193 4.147 4.340 0.000 0.000 0.210 18 L C 2.521 179.307 176.870 -0.141 0.000 1.081 18 L CA 1.172 55.857 54.840 -0.258 0.000 0.752 18 L CB -0.704 41.183 42.059 -0.286 0.000 0.896 18 L HN 0.264 nan 8.230 nan 0.000 0.433 19 V N 0.171 120.017 119.914 -0.113 0.000 2.255 19 V HA -0.321 3.799 4.120 0.000 0.000 0.247 19 V C 2.784 178.840 176.094 -0.065 0.000 1.051 19 V CA 1.995 64.252 62.300 -0.072 0.000 1.018 19 V CB -1.064 30.725 31.823 -0.056 0.000 0.641 19 V HN 0.494 nan 8.190 nan 0.000 0.445 20 A N -0.593 122.184 122.820 -0.072 0.000 1.902 20 A HA -0.281 4.039 4.320 0.000 0.000 0.217 20 A C 2.296 179.844 177.584 -0.060 0.000 1.181 20 A CA 2.021 54.021 52.037 -0.062 0.000 0.623 20 A CB -0.586 18.373 19.000 -0.068 0.000 0.818 20 A HN 0.642 nan 8.150 nan 0.000 0.443 21 E N -0.248 119.908 120.200 -0.073 0.000 2.070 21 E HA -0.253 4.097 4.350 0.000 0.000 0.197 21 E C 2.302 178.873 176.600 -0.049 0.000 1.004 21 E CA 1.407 57.769 56.400 -0.064 0.000 0.805 21 E CB -0.132 29.517 29.700 -0.085 0.000 0.744 21 E HN 0.600 nan 8.360 nan 0.000 0.451 22 R N -0.146 120.323 120.500 -0.051 0.000 2.081 22 R HA -0.083 4.257 4.340 0.000 0.000 0.235 22 R C 2.608 178.891 176.300 -0.029 0.000 1.131 22 R CA 1.446 57.524 56.100 -0.037 0.000 0.960 22 R CB -0.210 30.068 30.300 -0.036 0.000 0.856 22 R HN 0.159 nan 8.270 nan 0.000 0.436 23 R N 0.420 120.902 120.500 -0.031 0.000 2.081 23 R HA -0.129 4.211 4.340 0.000 0.000 0.235 23 R C 2.305 178.592 176.300 -0.023 0.000 1.131 23 R CA 1.065 57.150 56.100 -0.024 0.000 0.960 23 R CB -0.477 29.809 30.300 -0.024 0.000 0.856 23 R HN 0.119 nan 8.270 nan 0.000 0.436 24 L N 0.846 122.053 121.223 -0.027 0.000 2.083 24 L HA -0.049 4.291 4.340 0.000 0.000 0.209 24 L C 2.183 179.040 176.870 -0.021 0.000 1.083 24 L CA 1.781 56.605 54.840 -0.026 0.000 0.752 24 L CB -0.496 41.543 42.059 -0.032 0.000 0.899 24 L HN 0.112 nan 8.230 nan 0.000 0.433 25 A N -0.656 122.151 122.820 -0.021 0.000 2.015 25 A HA -0.130 4.190 4.320 0.000 0.000 0.219 25 A C 2.328 179.904 177.584 -0.013 0.000 1.163 25 A CA 1.211 53.238 52.037 -0.016 0.000 0.646 25 A CB -0.492 18.498 19.000 -0.017 0.000 0.806 25 A HN 0.504 nan 8.150 nan 0.000 0.448 26 R N -1.502 118.990 120.500 -0.014 0.000 2.275 26 R HA 0.121 4.461 4.340 0.000 0.000 0.199 26 R C 1.197 177.492 176.300 -0.010 0.000 0.989 26 R CA 0.642 56.735 56.100 -0.011 0.000 1.016 26 R CB -0.058 30.236 30.300 -0.011 0.000 0.918 26 R HN 0.705 nan 8.270 nan 0.000 0.473 27 G N 0.953 109.746 108.800 -0.011 0.000 2.134 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.209 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.209 27 G C 0.020 174.914 174.900 -0.009 0.000 0.993 27 G CA -0.419 44.676 45.100 -0.010 0.000 0.669 27 G HN 0.102 nan 8.290 nan 0.000 0.519 28 L N -0.040 121.177 121.223 -0.011 0.000 2.418 28 L HA 0.443 4.783 4.340 0.000 0.000 0.265 28 L C 0.972 177.835 176.870 -0.010 0.000 1.143 28 L CA -0.553 54.281 54.840 -0.009 0.000 0.809 28 L CB 0.809 42.862 42.059 -0.010 0.000 1.124 28 L HN -0.005 nan 8.230 nan 0.000 0.456 29 K N 2.622 123.018 120.400 -0.007 0.000 2.276 29 K HA 0.373 4.693 4.320 0.000 0.000 0.285 29 K C -0.613 175.983 176.600 -0.006 0.000 1.062 29 K CA -0.347 55.936 56.287 -0.007 0.000 0.918 29 K CB 0.751 33.249 32.500 -0.002 0.000 1.055 29 K HN 0.387 nan 8.250 nan 0.000 0.477 30 L N 3.223 124.439 121.223 -0.011 0.000 2.467 30 L HA 0.026 4.366 4.340 0.000 0.000 0.270 30 L C 0.887 177.759 176.870 0.003 0.000 1.205 30 L CA -0.423 54.410 54.840 -0.012 0.000 0.828 30 L CB 0.017 42.059 42.059 -0.028 0.000 1.101 30 L HN 0.752 nan 8.230 nan 0.000 0.479 31 N N 0.140 118.847 118.700 0.011 0.000 2.593 31 N HA 0.013 4.753 4.740 0.000 0.000 0.304 31 N C 0.634 176.186 175.510 0.069 0.000 1.296 31 N CA -0.401 52.677 53.050 0.047 0.000 0.950 31 N CB -0.076 38.444 38.487 0.055 0.000 1.127 31 N HN 0.564 nan 8.380 nan 0.000 0.587 32 Y N 0.649 120.943 120.300 -0.011 0.000 2.070 32 Y HA 0.011 4.561 4.550 0.000 0.000 0.279 32 Y C -0.876 175.018 175.900 -0.010 0.000 1.134 32 Y CA 2.355 60.449 58.100 -0.010 0.000 1.113 32 Y CB -1.416 37.040 38.460 -0.007 0.000 0.981 32 Y HN 0.458 nan 8.280 nan 0.000 0.487 33 P HA -0.179 nan 4.420 nan 0.000 0.218 33 P C 0.851 178.048 177.300 -0.172 0.000 1.148 33 P CA 2.189 65.161 63.100 -0.214 0.000 0.822 33 P CB -0.043 31.650 31.700 -0.012 0.000 0.784 34 E N 0.085 120.224 120.200 -0.101 0.000 2.047 34 E HA -0.100 4.251 4.350 0.000 0.000 0.191 34 E C 2.398 178.933 176.600 -0.108 0.000 0.987 34 E CA 1.357 57.706 56.400 -0.084 0.000 0.799 34 E CB -0.459 29.211 29.700 -0.051 0.000 0.752 34 E HN 0.190 nan 8.360 nan 0.000 0.449 35 S N 0.433 116.062 115.700 -0.119 0.000 2.359 35 S HA -0.165 4.305 4.470 0.000 0.000 0.224 35 S C 2.212 176.722 174.600 -0.151 0.000 1.035 35 S CA 1.197 59.325 58.200 -0.120 0.000 1.018 35 S CB -0.260 62.882 63.200 -0.097 0.000 0.876 35 S HN 0.059 nan 8.310 nan 0.000 0.448 36 V N 1.978 121.747 119.914 -0.242 0.000 2.295 36 V HA -0.205 3.915 4.120 0.000 0.000 0.246 36 V C 2.641 178.655 176.094 -0.133 0.000 1.049 36 V CA 1.703 63.868 62.300 -0.226 0.000 1.024 36 V CB -1.299 30.300 31.823 -0.373 0.000 0.648 36 V HN 0.545 nan 8.190 nan 0.000 0.447 37 A N -0.165 122.578 122.820 -0.128 0.000 1.877 37 A HA -0.208 4.112 4.320 0.000 0.000 0.216 37 A C 2.186 179.739 177.584 -0.051 0.000 1.186 37 A CA 2.180 54.171 52.037 -0.077 0.000 0.620 37 A CB -0.629 18.324 19.000 -0.078 0.000 0.822 37 A HN 0.437 nan 8.150 nan 0.000 0.443 38 L N 0.087 121.272 121.223 -0.063 0.000 1.994 38 L HA -0.135 4.205 4.340 0.000 0.000 0.208 38 L C 2.316 179.182 176.870 -0.008 0.000 1.071 38 L CA 1.937 56.751 54.840 -0.043 0.000 0.745 38 L CB -0.405 41.616 42.059 -0.063 0.000 0.892 38 L HN 0.464 nan 8.230 nan 0.000 0.431 39 I N -1.507 119.041 120.570 -0.037 0.000 2.252 39 I HA -0.269 3.901 4.170 0.000 0.000 0.245 39 I C 2.414 178.582 176.117 0.085 0.000 1.102 39 I CA 1.167 62.455 61.300 -0.019 0.000 1.385 39 I CB -0.538 37.422 38.000 -0.066 0.000 1.064 39 I HN 0.197 nan 8.210 nan 0.000 0.414 40 S N 0.949 116.674 115.700 0.041 0.000 2.353 40 S HA -0.211 4.259 4.470 0.000 0.000 0.222 40 S C 2.301 176.955 174.600 0.091 0.000 1.035 40 S CA 1.570 59.804 58.200 0.057 0.000 1.025 40 S CB -0.417 62.793 63.200 0.017 0.000 0.902 40 S HN 0.557 nan 8.310 nan 0.000 0.440 41 A N 0.787 123.658 122.820 0.086 0.000 1.933 41 A HA -0.096 4.224 4.320 0.000 0.000 0.218 41 A C 1.887 179.548 177.584 0.128 0.000 1.175 41 A CA 1.516 53.614 52.037 0.102 0.000 0.628 41 A CB -0.875 18.169 19.000 0.072 0.000 0.814 41 A HN 0.532 nan 8.150 nan 0.000 0.444 42 F N 0.707 120.657 119.950 -0.000 0.000 2.069 42 F HA -0.211 4.316 4.527 0.000 0.000 0.298 42 F C 1.918 177.718 175.800 0.001 0.000 1.113 42 F CA 2.017 60.018 58.000 0.002 0.000 1.214 42 F CB -0.284 38.715 39.000 -0.002 0.000 0.978 42 F HN 0.187 nan 8.300 nan 0.000 0.474 43 I N 0.118 120.760 120.570 0.120 0.000 2.208 43 I HA -0.378 3.792 4.170 0.000 0.000 0.245 43 I C 2.494 178.539 176.117 -0.120 0.000 1.097 43 I CA 1.685 62.983 61.300 -0.004 0.000 1.363 43 I CB -0.455 37.621 38.000 0.127 0.000 1.051 43 I HN 0.256 nan 8.210 nan 0.000 0.413 44 M N -0.299 119.259 119.600 -0.070 0.000 2.159 44 M HA -0.191 4.289 4.480 0.000 0.000 0.263 44 M C 2.100 178.290 176.300 -0.184 0.000 1.063 44 M CA 1.514 56.746 55.300 -0.114 0.000 1.110 44 M CB -0.431 32.149 32.600 -0.033 0.000 1.374 44 M HN 0.157 nan 8.290 nan 0.000 0.411 45 E N 0.111 120.212 120.200 -0.164 0.000 2.208 45 E HA -0.048 4.302 4.350 0.000 0.000 0.193 45 E C 2.129 178.567 176.600 -0.270 0.000 0.988 45 E CA 1.183 57.475 56.400 -0.180 0.000 0.828 45 E CB -0.539 29.086 29.700 -0.126 0.000 0.763 45 E HN 0.582 nan 8.360 nan 0.000 0.478 46 G N 1.392 109.973 108.800 -0.365 0.000 2.418 46 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 46 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 46 G C 1.734 176.435 174.900 -0.333 0.000 1.158 46 G CA 1.225 46.109 45.100 -0.360 0.000 0.771 46 G HN 0.396 nan 8.290 nan 0.000 0.545 47 A N 0.754 123.262 122.820 -0.520 0.000 1.873 47 A HA 0.047 4.367 4.320 0.000 0.000 0.215 47 A C 2.328 179.598 177.584 -0.523 0.000 1.186 47 A CA 2.036 53.501 52.037 -0.953 0.000 0.616 47 A CB -0.429 17.588 19.000 -1.637 0.000 0.823 47 A HN 0.298 nan 8.150 nan 0.000 0.442 48 R N 0.675 120.960 120.500 -0.359 0.000 2.103 48 R HA -0.166 4.174 4.340 0.000 0.000 0.242 48 R C 1.142 177.342 176.300 -0.167 0.000 1.142 48 R CA 2.176 58.143 56.100 -0.221 0.000 0.960 48 R CB -0.829 29.369 30.300 -0.170 0.000 0.858 48 R HN 0.462 nan 8.270 nan 0.000 0.439 49 D N -1.292 119.007 120.400 -0.168 0.000 2.310 49 D HA 0.033 4.673 4.640 0.000 0.000 0.212 49 D C 1.039 177.289 176.300 -0.084 0.000 0.965 49 D CA 1.538 55.469 54.000 -0.114 0.000 0.879 49 D CB -0.025 40.705 40.800 -0.117 0.000 0.921 49 D HN 0.548 nan 8.370 nan 0.000 0.510 50 G N 0.308 109.048 108.800 -0.100 0.000 2.176 50 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 50 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 50 G C 0.306 175.233 174.900 0.044 0.000 0.986 50 G CA -0.114 44.974 45.100 -0.020 0.000 0.643 50 G HN 0.305 nan 8.290 nan 0.000 0.522 51 K N 1.283 121.694 120.400 0.019 0.000 2.336 51 K HA 0.427 4.747 4.320 0.000 0.000 0.262 51 K C 1.207 177.939 176.600 0.219 0.000 0.992 51 K CA 0.512 56.845 56.287 0.076 0.000 0.927 51 K CB 0.548 33.065 32.500 0.028 0.000 0.956 51 K HN 0.508 nan 8.250 nan 0.000 0.495 52 S N 0.014 115.814 115.700 0.166 0.000 2.632 52 S HA 0.070 4.540 4.470 0.000 0.000 0.267 52 S C 1.403 176.092 174.600 0.147 0.000 1.276 52 S CA -1.017 57.270 58.200 0.144 0.000 0.998 52 S CB 1.248 64.481 63.200 0.054 0.000 0.953 52 S HN 0.346 nan 8.310 nan 0.000 0.547 53 V N 1.649 121.531 119.914 -0.053 0.000 2.295 53 V HA -0.193 3.927 4.120 0.000 0.000 0.246 53 V C 2.941 179.040 176.094 0.008 0.000 1.049 53 V CA 2.429 64.670 62.300 -0.099 0.000 1.024 53 V CB -1.682 29.961 31.823 -0.299 0.000 0.648 53 V HN 1.040 nan 8.190 nan 0.000 0.447 54 A N -0.505 122.313 122.820 -0.002 0.000 1.917 54 A HA -0.248 4.072 4.320 0.000 0.000 0.219 54 A C 2.469 180.089 177.584 0.060 0.000 1.182 54 A CA 2.486 54.539 52.037 0.026 0.000 0.633 54 A CB -0.714 18.296 19.000 0.017 0.000 0.819 54 A HN 0.539 nan 8.150 nan 0.000 0.448 55 S N -0.161 115.582 115.700 0.073 0.000 2.355 55 S HA -0.065 4.405 4.470 0.000 0.000 0.222 55 S C 1.809 176.484 174.600 0.126 0.000 1.031 55 S CA 1.443 59.699 58.200 0.093 0.000 0.993 55 S CB -0.456 62.796 63.200 0.086 0.000 0.859 55 S HN 0.521 nan 8.310 nan 0.000 0.453 56 L N 0.935 122.241 121.223 0.138 0.000 2.141 56 L HA -0.052 4.288 4.340 0.000 0.000 0.209 56 L C 2.417 179.381 176.870 0.157 0.000 1.094 56 L CA 0.970 55.912 54.840 0.170 0.000 0.763 56 L CB -0.578 41.589 42.059 0.180 0.000 0.908 56 L HN 0.334 nan 8.230 nan 0.000 0.437 57 M N -0.981 118.685 119.600 0.109 0.000 2.346 57 M HA -0.185 4.295 4.480 0.000 0.000 0.263 57 M C 2.095 178.447 176.300 0.086 0.000 1.064 57 M CA 1.344 56.690 55.300 0.076 0.000 1.083 57 M CB -0.185 32.450 32.600 0.058 0.000 1.399 57 M HN 0.209 nan 8.290 nan 0.000 0.435 58 E N 0.478 120.750 120.200 0.119 0.000 2.099 58 E HA -0.060 4.290 4.350 0.000 0.000 0.191 58 E C 1.671 178.401 176.600 0.218 0.000 0.962 58 E CA 0.831 57.320 56.400 0.148 0.000 0.826 58 E CB 0.095 29.887 29.700 0.153 0.000 0.788 58 E HN 0.519 nan 8.360 nan 0.000 0.461 59 E N -0.053 120.304 120.200 0.262 0.000 2.153 59 E HA -0.123 4.227 4.350 0.000 0.000 0.194 59 E C 1.876 178.621 176.600 0.242 0.000 0.988 59 E CA 0.832 57.449 56.400 0.361 0.000 0.811 59 E CB -0.190 29.771 29.700 0.435 0.000 0.746 59 E HN 0.233 nan 8.360 nan 0.000 0.466 60 G N 1.260 110.178 108.800 0.196 0.000 2.498 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 60 G C 1.404 176.218 174.900 -0.142 0.000 1.119 60 G CA 0.147 45.275 45.100 0.045 0.000 0.766 60 G HN 0.145 nan 8.290 nan 0.000 0.552 61 R N -0.269 120.082 120.500 -0.248 0.000 2.317 61 R HA 0.151 4.491 4.340 0.000 0.000 0.208 61 R C 0.341 176.230 176.300 -0.686 0.000 0.914 61 R CA 0.115 55.944 56.100 -0.453 0.000 1.060 61 R CB 0.174 30.175 30.300 -0.499 0.000 1.015 61 R HN 0.402 nan 8.270 nan 0.000 0.498 62 H N -0.720 118.283 119.070 -0.111 0.000 2.510 62 H HA 0.172 4.728 4.556 0.000 0.000 0.266 62 H C 1.156 176.358 175.328 -0.210 0.000 1.146 62 H CA -0.103 55.874 56.048 -0.119 0.000 0.993 62 H CB 0.821 30.543 29.762 -0.067 0.000 1.727 62 H HN -0.071 nan 8.280 nan 0.000 0.590 63 V N 0.238 120.000 119.914 -0.253 0.000 2.426 63 V HA 0.045 4.165 4.120 0.000 0.000 0.242 63 V C 0.974 176.961 176.094 -0.178 0.000 1.036 63 V CA 1.095 63.193 62.300 -0.336 0.000 1.044 63 V CB 0.337 31.870 31.823 -0.482 0.000 0.688 63 V HN 0.127 nan 8.190 nan 0.000 0.462 64 L N -0.462 120.677 121.223 -0.140 0.000 2.350 64 L HA 0.609 4.949 4.340 0.000 0.000 0.260 64 L C -0.285 176.546 176.870 -0.065 0.000 1.015 64 L CA -0.337 54.450 54.840 -0.088 0.000 0.821 64 L CB 2.494 44.504 42.059 -0.083 0.000 1.370 64 L HN 0.210 nan 8.230 nan 0.000 0.416 65 T N -3.241 111.289 114.554 -0.040 0.000 2.926 65 T HA 0.366 4.716 4.350 0.000 0.000 0.289 65 T C 0.655 175.344 174.700 -0.020 0.000 1.054 65 T CA -0.819 61.266 62.100 -0.026 0.000 1.015 65 T CB 1.991 70.853 68.868 -0.010 0.000 1.167 65 T HN 0.616 nan 8.240 nan 0.000 0.526 66 R N 0.602 121.095 120.500 -0.013 0.000 2.170 66 R HA -0.134 4.206 4.340 0.000 0.000 0.242 66 R C 1.835 178.132 176.300 -0.005 0.000 1.145 66 R CA 1.890 57.986 56.100 -0.007 0.000 0.984 66 R CB -0.144 30.154 30.300 -0.003 0.000 0.869 66 R HN 0.792 nan 8.270 nan 0.000 0.455 67 E N -0.192 120.004 120.200 -0.006 0.000 2.435 67 E HA -0.156 4.194 4.350 0.000 0.000 0.195 67 E C 0.967 177.563 176.600 -0.007 0.000 1.029 67 E CA 0.700 57.097 56.400 -0.005 0.000 0.865 67 E CB 0.066 29.764 29.700 -0.003 0.000 0.833 67 E HN 0.554 nan 8.360 nan 0.000 0.510 68 Q N 0.819 120.612 119.800 -0.012 0.000 2.282 68 Q HA 0.145 4.485 4.340 0.000 0.000 0.206 68 Q C 0.799 176.791 176.000 -0.014 0.000 0.878 68 Q CA 0.047 55.841 55.803 -0.015 0.000 0.944 68 Q CB 1.227 29.951 28.738 -0.023 0.000 1.100 68 Q HN 0.224 nan 8.270 nan 0.000 0.509 69 V N -3.355 116.553 119.914 -0.009 0.000 3.103 69 V HA 0.508 4.628 4.120 0.000 0.000 0.318 69 V C -0.028 176.069 176.094 0.005 0.000 1.114 69 V CA -1.330 60.968 62.300 -0.004 0.000 1.020 69 V CB 1.635 33.456 31.823 -0.002 0.000 1.085 69 V HN 0.015 nan 8.190 nan 0.000 0.446 70 M N 1.551 121.159 119.600 0.012 0.000 2.232 70 M HA 0.275 4.755 4.480 0.000 0.000 0.321 70 M C 0.481 176.790 176.300 0.016 0.000 1.101 70 M CA 0.218 55.526 55.300 0.015 0.000 1.181 70 M CB 0.312 32.925 32.600 0.022 0.000 1.432 70 M HN 0.965 nan 8.290 nan 0.000 0.457 71 E N 0.478 120.685 120.200 0.011 0.000 2.442 71 E HA 0.105 4.455 4.350 0.000 0.000 0.262 71 E C 0.966 177.574 176.600 0.012 0.000 1.004 71 E CA 0.937 57.343 56.400 0.009 0.000 0.928 71 E CB 0.303 30.006 29.700 0.005 0.000 0.937 71 E HN 0.804 nan 8.360 nan 0.000 0.446 72 G N 2.589 111.396 108.800 0.011 0.000 2.267 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 72 G C 0.932 175.847 174.900 0.025 0.000 0.998 72 G CA 0.310 45.416 45.100 0.011 0.000 0.620 72 G HN 0.493 nan 8.290 nan 0.000 0.529 73 V N 2.109 122.048 119.914 0.042 0.000 2.295 73 V HA -0.123 3.997 4.120 0.000 0.000 0.246 73 V C 0.824 176.965 176.094 0.078 0.000 1.049 73 V CA 2.939 65.287 62.300 0.081 0.000 1.024 73 V CB -1.016 30.854 31.823 0.078 0.000 0.648 73 V HN 0.409 nan 8.190 nan 0.000 0.447 74 P HA -0.174 nan 4.420 nan 0.000 0.216 74 P C 1.396 178.720 177.300 0.039 0.000 1.150 74 P CA 1.456 64.576 63.100 0.032 0.000 0.843 74 P CB -0.122 31.587 31.700 0.015 0.000 0.787 75 E N -1.045 119.174 120.200 0.033 0.000 2.435 75 E HA -0.011 4.339 4.350 0.000 0.000 0.195 75 E C 1.584 178.203 176.600 0.032 0.000 1.029 75 E CA 0.697 57.113 56.400 0.027 0.000 0.865 75 E CB -0.803 28.905 29.700 0.013 0.000 0.833 75 E HN 0.375 nan 8.360 nan 0.000 0.510 76 M N 0.471 120.101 119.600 0.051 0.000 2.556 76 M HA 0.190 4.670 4.480 0.000 0.000 0.245 76 M C 0.534 176.927 176.300 0.156 0.000 1.128 76 M CA 0.609 55.936 55.300 0.044 0.000 1.069 76 M CB 0.301 32.905 32.600 0.008 0.000 1.469 76 M HN -0.076 nan 8.290 nan 0.000 0.494 77 I N 1.216 121.872 120.570 0.144 0.000 2.782 77 I HA 0.173 4.343 4.170 0.000 0.000 0.279 77 I C -1.708 174.455 176.117 0.077 0.000 1.247 77 I CA -1.289 60.095 61.300 0.140 0.000 1.062 77 I CB 0.981 39.046 38.000 0.109 0.000 1.421 77 I HN -0.088 nan 8.210 nan 0.000 0.558 78 P HA -0.073 nan 4.420 nan 0.000 0.223 78 P C -0.385 176.961 177.300 0.077 0.000 1.151 78 P CA 1.306 64.447 63.100 0.068 0.000 0.787 78 P CB 0.004 31.744 31.700 0.067 0.000 0.788 79 D N -2.146 118.285 120.400 0.053 0.000 2.653 79 D HA 0.483 5.124 4.640 0.000 0.000 0.258 79 D C -1.222 175.068 176.300 -0.016 0.000 1.252 79 D CA -0.770 53.230 54.000 0.001 0.000 0.777 79 D CB 0.442 41.232 40.800 -0.017 0.000 1.339 79 D HN -0.161 nan 8.370 nan 0.000 0.422 80 I N -0.020 120.516 120.570 -0.057 0.000 2.582 80 I HA 0.346 4.516 4.170 0.000 0.000 0.292 80 I C -1.104 174.985 176.117 -0.046 0.000 1.066 80 I CA -0.622 60.654 61.300 -0.039 0.000 1.053 80 I CB 2.029 40.007 38.000 -0.037 0.000 1.241 80 I HN 0.311 nan 8.210 nan 0.000 0.421 81 Q N 5.177 124.965 119.800 -0.020 0.000 2.323 81 Q HA 0.750 5.090 4.340 0.000 0.000 0.271 81 Q C -1.569 174.439 176.000 0.014 0.000 1.048 81 Q CA -0.717 55.080 55.803 -0.010 0.000 0.792 81 Q CB 3.499 32.230 28.738 -0.011 0.000 1.280 81 Q HN 0.360 nan 8.270 nan 0.000 0.441 82 V N 0.836 120.770 119.914 0.034 0.000 3.049 82 V HA 0.478 4.598 4.120 0.000 0.000 0.309 82 V C -0.872 175.268 176.094 0.075 0.000 1.148 82 V CA -0.981 61.348 62.300 0.049 0.000 0.990 82 V CB 2.515 34.370 31.823 0.054 0.000 1.039 82 V HN 0.710 nan 8.190 nan 0.000 0.430 83 E N 1.277 121.522 120.200 0.075 0.000 2.238 83 E HA 0.835 5.185 4.350 0.000 0.000 0.267 83 E C -0.649 176.009 176.600 0.097 0.000 0.887 83 E CA -0.670 55.795 56.400 0.107 0.000 0.769 83 E CB 2.739 32.485 29.700 0.076 0.000 1.187 83 E HN 0.945 nan 8.360 nan 0.000 0.416 84 A N 1.415 124.326 122.820 0.151 0.000 2.594 84 A HA 0.562 4.882 4.320 0.000 0.000 0.291 84 A C -0.772 176.858 177.584 0.077 0.000 1.105 84 A CA -0.730 51.322 52.037 0.026 0.000 0.694 84 A CB 1.738 20.653 19.000 -0.141 0.000 1.291 84 A HN 0.414 nan 8.150 nan 0.000 0.410 85 T N 1.989 116.529 114.554 -0.023 0.000 2.727 85 T HA 0.484 4.834 4.350 0.000 0.000 0.295 85 T C -0.538 174.131 174.700 -0.052 0.000 0.915 85 T CA 0.684 62.800 62.100 0.028 0.000 1.066 85 T CB -0.849 68.015 68.868 -0.007 0.000 0.891 85 T HN 0.300 nan 8.240 nan 0.000 0.516 86 F N 3.660 123.599 119.950 -0.019 0.000 2.380 86 F HA 0.347 4.874 4.527 0.000 0.000 0.319 86 F C -1.162 174.628 175.800 -0.018 0.000 1.113 86 F CA -2.290 55.698 58.000 -0.020 0.000 1.056 86 F CB 0.284 39.274 39.000 -0.016 0.000 1.289 86 F HN 0.353 nan 8.300 nan 0.000 0.515 87 P HA -0.143 nan 4.420 nan 0.000 0.220 87 P C -0.220 177.129 177.300 0.082 0.000 1.144 87 P CA 1.439 64.588 63.100 0.082 0.000 0.800 87 P CB -0.015 31.726 31.700 0.067 0.000 0.772 88 D N -1.362 119.106 120.400 0.114 0.000 3.123 88 D HA 0.345 4.985 4.640 0.000 0.000 0.305 88 D C 0.821 177.163 176.300 0.070 0.000 1.373 88 D CA -0.454 53.587 54.000 0.068 0.000 0.889 88 D CB -0.523 40.299 40.800 0.037 0.000 1.070 88 D HN 0.109 nan 8.370 nan 0.000 0.494 89 G N 0.307 109.160 108.800 0.087 0.000 2.725 89 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 89 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 89 G C -0.327 174.655 174.900 0.137 0.000 1.357 89 G CA -0.446 44.703 45.100 0.081 0.000 0.866 89 G HN 0.355 nan 8.290 nan 0.000 0.548 90 S N 1.259 117.021 115.700 0.104 0.000 2.565 90 S HA 0.609 5.079 4.470 0.000 0.000 0.276 90 S C 0.164 174.825 174.600 0.102 0.000 1.326 90 S CA -0.154 58.128 58.200 0.137 0.000 1.045 90 S CB 1.259 64.508 63.200 0.081 0.000 0.918 90 S HN 0.671 nan 8.310 nan 0.000 0.505 91 K N 1.381 121.871 120.400 0.151 0.000 2.502 91 K HA 0.426 4.746 4.320 0.000 0.000 0.257 91 K C -1.285 175.341 176.600 0.043 0.000 0.938 91 K CA -0.807 55.450 56.287 -0.051 0.000 0.819 91 K CB 2.001 34.187 32.500 -0.523 0.000 1.333 91 K HN 0.473 nan 8.250 nan 0.000 0.434 92 L N 1.673 122.885 121.223 -0.019 0.000 2.275 92 L HA 0.430 4.770 4.340 0.000 0.000 0.288 92 L C -1.052 175.819 176.870 0.001 0.000 1.046 92 L CA -0.405 54.446 54.840 0.017 0.000 0.805 92 L CB 1.347 43.408 42.059 0.003 0.000 1.193 92 L HN 0.316 nan 8.230 nan 0.000 0.426 93 V N 4.121 124.065 119.914 0.050 0.000 2.459 93 V HA 0.570 4.691 4.120 0.000 0.000 0.295 93 V C -0.006 176.086 176.094 -0.003 0.000 1.029 93 V CA -0.421 61.905 62.300 0.043 0.000 0.874 93 V CB 1.688 33.588 31.823 0.129 0.000 0.985 93 V HN 0.866 nan 8.190 nan 0.000 0.438 94 T N 4.130 118.651 114.554 -0.055 0.000 2.809 94 T HA 0.512 4.862 4.350 0.000 0.000 0.284 94 T C -0.489 174.065 174.700 -0.243 0.000 0.992 94 T CA -0.370 61.633 62.100 -0.162 0.000 0.957 94 T CB 1.484 70.227 68.868 -0.209 0.000 0.942 94 T HN 0.347 nan 8.240 nan 0.000 0.439 95 V N 5.191 124.972 119.914 -0.222 0.000 2.347 95 V HA 0.329 4.449 4.120 0.000 0.000 0.280 95 V C 0.016 175.964 176.094 -0.243 0.000 1.021 95 V CA -0.969 61.228 62.300 -0.172 0.000 0.847 95 V CB 0.550 32.334 31.823 -0.065 0.000 0.990 95 V HN 0.824 nan 8.190 nan 0.000 0.444 96 H N 4.990 124.061 119.070 0.001 0.000 2.548 96 H HA 0.279 4.835 4.556 0.000 0.000 0.331 96 H C 0.553 175.872 175.328 -0.016 0.000 1.093 96 H CA -0.261 55.786 56.048 -0.002 0.000 1.367 96 H CB 0.757 30.519 29.762 0.000 0.000 1.455 96 H HN 0.700 nan 8.280 nan 0.000 0.519 97 N N 2.708 121.468 118.700 0.101 0.000 2.669 97 N HA -0.145 4.595 4.740 0.000 0.000 0.266 97 N C -1.721 173.785 175.510 -0.006 0.000 1.024 97 N CA 0.174 53.249 53.050 0.042 0.000 0.766 97 N CB -0.499 38.012 38.487 0.041 0.000 0.898 97 N HN 0.575 nan 8.380 nan 0.000 0.548 98 P HA -0.107 nan 4.420 nan 0.000 0.218 98 P C 0.687 177.930 177.300 -0.095 0.000 1.148 98 P CA 1.162 64.216 63.100 -0.076 0.000 0.822 98 P CB 0.382 32.040 31.700 -0.071 0.000 0.784 99 I N 1.527 122.063 120.570 -0.058 0.000 2.339 99 I HA 0.326 4.496 4.170 0.000 0.000 0.290 99 I C 0.731 176.828 176.117 -0.033 0.000 0.994 99 I CA -1.041 60.228 61.300 -0.051 0.000 1.191 99 I CB 1.302 39.283 38.000 -0.032 0.000 1.343 99 I HN -0.141 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.549 120.570 -0.035 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 100 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494