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 2ghj_1_B DATA FIRST_RESID 27 DATA SEQUENCE SRSYRRAKEA VXRALYYQYR DRKLRKREFR RLWIARINAA VRAYGLNYST DATA SEQUENCE FINGLKKAGI ELDRKILADX AVRDPQAFEQ VVNKVKEALQ VQ 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.674 174.600 0.124 0.000 1.055 27 S CA 0.000 58.252 58.200 0.086 0.000 1.107 27 S CB 0.000 63.251 63.200 0.084 0.000 0.593 28 R N 2.259 122.804 120.500 0.074 0.000 2.080 28 R HA -0.097 4.245 4.340 0.002 0.000 0.236 28 R C 2.581 178.916 176.300 0.058 0.000 1.137 28 R CA 2.276 58.410 56.100 0.057 0.000 0.943 28 R CB -1.439 28.881 30.300 0.033 0.000 0.846 28 R HN 0.885 nan 8.270 nan 0.000 0.431 29 S N 0.269 116.007 115.700 0.063 0.000 2.365 29 S HA -0.269 4.202 4.470 0.002 0.000 0.225 29 S C 2.086 176.727 174.600 0.069 0.000 1.039 29 S CA 1.555 59.788 58.200 0.055 0.000 1.033 29 S CB -1.018 62.218 63.200 0.060 0.000 0.887 29 S HN 0.466 nan 8.310 nan 0.000 0.447 30 Y N 2.674 122.975 120.300 0.002 0.000 2.128 30 Y HA -0.114 4.437 4.550 0.002 0.000 0.284 30 Y C 2.586 178.488 175.900 0.002 0.000 1.154 30 Y CA 1.957 60.059 58.100 0.002 0.000 1.149 30 Y CB -0.458 38.003 38.460 0.002 0.000 0.976 30 Y HN 0.132 nan 8.280 nan 0.000 0.505 31 R N -0.014 120.449 120.500 -0.061 0.000 2.092 31 R HA -0.091 4.250 4.340 0.002 0.000 0.231 31 R C 2.351 178.553 176.300 -0.162 0.000 1.119 31 R CA 1.226 57.233 56.100 -0.155 0.000 0.970 31 R CB -0.196 30.104 30.300 0.001 0.000 0.864 31 R HN 0.180 nan 8.270 nan 0.000 0.440 32 R N 0.108 120.553 120.500 -0.091 0.000 2.083 32 R HA -0.070 4.271 4.340 0.002 0.000 0.237 32 R C 2.124 178.366 176.300 -0.097 0.000 1.137 32 R CA 1.787 57.844 56.100 -0.071 0.000 0.951 32 R CB -0.984 29.296 30.300 -0.034 0.000 0.851 32 R HN 0.289 nan 8.270 nan 0.000 0.434 33 A N 1.431 124.176 122.820 -0.126 0.000 1.969 33 A HA -0.171 4.150 4.320 0.002 0.000 0.218 33 A C 2.211 179.694 177.584 -0.168 0.000 1.169 33 A CA 1.618 53.581 52.037 -0.123 0.000 0.635 33 A CB -0.369 18.567 19.000 -0.108 0.000 0.810 33 A HN 0.320 nan 8.150 nan 0.000 0.445 34 K N 0.011 120.237 120.400 -0.289 0.000 2.057 34 K HA -0.175 4.147 4.320 0.002 0.000 0.206 34 K C 1.764 178.276 176.600 -0.146 0.000 1.050 34 K CA 1.645 57.764 56.287 -0.280 0.000 0.935 34 K CB -0.193 32.034 32.500 -0.455 0.000 0.715 34 K HN 0.603 nan 8.250 nan 0.000 0.439 35 E N 0.126 120.252 120.200 -0.123 0.000 2.106 35 E HA -0.162 4.189 4.350 0.002 0.000 0.192 35 E C 1.963 178.534 176.600 -0.049 0.000 0.984 35 E CA 0.982 57.338 56.400 -0.073 0.000 0.806 35 E CB -0.085 29.577 29.700 -0.063 0.000 0.750 35 E HN 0.442 nan 8.360 nan 0.000 0.458 36 A N 1.356 124.145 122.820 -0.052 0.000 1.877 36 A HA -0.076 4.246 4.320 0.002 0.000 0.216 36 A C 1.626 179.201 177.584 -0.014 0.000 1.186 36 A CA 0.695 52.714 52.037 -0.030 0.000 0.620 36 A CB -0.622 18.358 19.000 -0.033 0.000 0.822 36 A HN 0.053 nan 8.150 nan 0.000 0.443 40 A N 1.512 124.407 122.820 0.124 0.000 1.898 40 A HA -0.025 4.296 4.320 0.002 0.000 0.216 40 A C 1.945 179.662 177.584 0.221 0.000 1.181 40 A CA 1.148 53.278 52.037 0.154 0.000 0.620 40 A CB -0.454 18.600 19.000 0.090 0.000 0.819 40 A HN 0.140 nan 8.150 nan 0.000 0.442 41 L N -2.195 119.127 121.223 0.164 0.000 2.046 41 L HA -0.199 4.142 4.340 0.002 0.000 0.208 41 L C 2.590 179.561 176.870 0.168 0.000 1.077 41 L CA 1.751 56.677 54.840 0.144 0.000 0.747 41 L CB -0.673 41.443 42.059 0.095 0.000 0.896 41 L HN 0.569 nan 8.230 nan 0.000 0.432 42 Y N -0.092 120.267 120.300 0.099 0.000 2.128 42 Y HA -0.384 4.167 4.550 0.002 0.000 0.284 42 Y C 2.718 178.699 175.900 0.135 0.000 1.154 42 Y CA 1.812 59.979 58.100 0.111 0.000 1.149 42 Y CB -0.579 37.933 38.460 0.087 0.000 0.976 42 Y HN 0.181 nan 8.280 nan 0.000 0.505 43 Y N 1.194 121.579 120.300 0.142 0.000 2.102 43 Y HA -0.397 4.154 4.550 0.003 0.000 0.280 43 Y C 2.622 178.517 175.900 -0.009 0.000 1.178 43 Y CA 2.532 60.670 58.100 0.064 0.000 1.146 43 Y CB -1.047 37.461 38.460 0.080 0.000 0.968 43 Y HN 0.416 nan 8.280 nan 0.000 0.504 44 Q N -1.178 118.457 119.800 -0.275 0.000 1.967 44 Q HA -0.300 4.041 4.340 0.002 0.000 0.202 44 Q C 2.332 178.189 176.000 -0.237 0.000 0.985 44 Q CA 2.008 57.633 55.803 -0.296 0.000 0.839 44 Q CB -0.887 27.835 28.738 -0.027 0.000 0.906 44 Q HN 0.646 nan 8.270 nan 0.000 0.423 45 Y N 1.216 121.369 120.300 -0.246 0.000 2.102 45 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 45 Y C 2.456 178.171 175.900 -0.308 0.000 1.178 45 Y CA 2.475 60.432 58.100 -0.239 0.000 1.146 45 Y CB -0.276 38.045 38.460 -0.232 0.000 0.968 45 Y HN 0.115 nan 8.280 nan 0.000 0.504 46 R N -0.133 120.138 120.500 -0.382 0.000 2.115 46 R HA -0.167 4.175 4.340 0.002 0.000 0.230 46 R C 1.866 177.944 176.300 -0.370 0.000 1.111 46 R CA 1.853 57.696 56.100 -0.428 0.000 0.976 46 R CB -0.489 29.562 30.300 -0.415 0.000 0.870 46 R HN 0.450 nan 8.270 nan 0.000 0.445 47 D N -0.043 120.100 120.400 -0.428 0.000 2.149 47 D HA -0.087 4.554 4.640 0.002 0.000 0.201 47 D C 1.869 178.007 176.300 -0.269 0.000 0.972 47 D CA 1.065 54.846 54.000 -0.366 0.000 0.835 47 D CB 0.190 40.657 40.800 -0.556 0.000 0.966 47 D HN 0.151 nan 8.370 nan 0.000 0.476 48 R N -0.087 120.241 120.500 -0.287 0.000 2.073 48 R HA -0.005 4.336 4.340 0.002 0.000 0.234 48 R C 2.004 178.160 176.300 -0.240 0.000 1.134 48 R CA 0.905 56.870 56.100 -0.224 0.000 0.952 48 R CB -0.044 30.132 30.300 -0.208 0.000 0.850 48 R HN 0.060 nan 8.270 nan 0.000 0.433 49 K N 0.735 120.925 120.400 -0.350 0.000 2.515 49 K HA -0.036 4.285 4.320 0.002 0.000 0.196 49 K C 1.512 177.983 176.600 -0.215 0.000 1.038 49 K CA 0.787 56.880 56.287 -0.323 0.000 0.967 49 K CB 0.187 32.404 32.500 -0.471 0.000 0.780 49 K HN 0.268 nan 8.250 nan 0.000 0.483 50 L N -0.469 120.640 121.223 -0.192 0.000 2.693 50 L HA 0.154 4.495 4.340 0.002 0.000 0.235 50 L C 1.503 178.314 176.870 -0.098 0.000 1.127 50 L CA 0.133 54.894 54.840 -0.131 0.000 0.914 50 L CB 0.240 42.228 42.059 -0.119 0.000 1.193 50 L HN 0.001 nan 8.230 nan 0.000 0.502 51 R N -0.215 120.225 120.500 -0.100 0.000 2.635 51 R HA 0.107 4.449 4.340 0.002 0.000 0.241 51 R C 0.221 176.492 176.300 -0.049 0.000 0.941 51 R CA -0.232 55.830 56.100 -0.063 0.000 1.014 51 R CB 0.623 30.893 30.300 -0.050 0.000 1.517 51 R HN 0.139 nan 8.270 nan 0.000 0.594 52 K N 2.376 122.736 120.400 -0.068 0.000 2.368 52 K HA 0.257 4.578 4.320 0.002 0.000 0.282 52 K C -0.441 176.112 176.600 -0.078 0.000 1.035 52 K CA -0.000 56.258 56.287 -0.048 0.000 0.973 52 K CB 1.131 33.599 32.500 -0.054 0.000 0.957 52 K HN -0.127 nan 8.250 nan 0.000 0.474 53 R N 1.994 122.447 120.500 -0.078 0.000 2.837 53 R HA 0.323 4.664 4.340 0.002 0.000 0.271 53 R C -0.671 175.433 176.300 -0.327 0.000 0.993 53 R CA -1.080 54.868 56.100 -0.253 0.000 0.931 53 R CB 1.867 31.943 30.300 -0.373 0.000 1.206 53 R HN 0.669 nan 8.270 nan 0.000 0.474 54 E N 0.964 120.865 120.200 -0.499 0.000 2.249 54 E HA 0.361 4.713 4.350 0.002 0.000 0.263 54 E C -0.571 175.540 176.600 -0.815 0.000 0.950 54 E CA -0.491 55.690 56.400 -0.365 0.000 0.827 54 E CB 1.264 30.863 29.700 -0.168 0.000 1.220 54 E HN 0.456 nan 8.360 nan 0.000 0.411 55 F N 0.055 119.838 119.950 -0.279 0.000 2.777 55 F HA 0.262 4.790 4.527 0.003 0.000 0.361 55 F C 1.647 176.974 175.800 -0.788 0.000 1.254 55 F CA -0.393 57.248 58.000 -0.599 0.000 1.181 55 F CB 0.394 38.851 39.000 -0.906 0.000 1.082 55 F HN 0.297 nan 8.300 nan 0.000 0.510 56 R N 0.908 121.240 120.500 -0.279 0.000 2.133 56 R HA -0.187 4.154 4.340 0.002 0.000 0.247 56 R C 1.916 178.134 176.300 -0.137 0.000 1.151 56 R CA 1.982 58.012 56.100 -0.117 0.000 0.971 56 R CB 0.009 30.297 30.300 -0.019 0.000 0.866 56 R HN 0.320 nan 8.270 nan 0.000 0.447 57 R N 0.036 120.427 120.500 -0.181 0.000 2.090 57 R HA -0.037 4.304 4.340 0.002 0.000 0.228 57 R C 2.362 178.571 176.300 -0.152 0.000 1.110 57 R CA 0.996 57.008 56.100 -0.147 0.000 0.973 57 R CB -0.281 29.942 30.300 -0.127 0.000 0.869 57 R HN 0.282 nan 8.270 nan 0.000 0.440 58 L N -0.125 120.938 121.223 -0.267 0.000 1.970 58 L HA -0.220 4.122 4.340 0.002 0.000 0.212 58 L C 2.039 178.907 176.870 -0.004 0.000 1.071 58 L CA 1.985 56.662 54.840 -0.272 0.000 0.751 58 L CB -0.501 41.162 42.059 -0.660 0.000 0.889 58 L HN 0.385 nan 8.230 nan 0.000 0.432 59 W N 0.113 121.430 121.300 0.028 0.000 2.333 59 W HA -0.270 4.391 4.660 0.002 0.000 0.316 59 W C 2.485 179.008 176.519 0.007 0.000 1.215 59 W CA 0.094 57.453 57.345 0.023 0.000 1.278 59 W CB -0.442 29.054 29.460 0.060 0.000 1.154 59 W HN 0.104 nan 8.180 nan 0.000 0.486 60 I N 0.657 121.330 120.570 0.171 0.000 2.194 60 I HA -0.350 3.822 4.170 0.002 0.000 0.246 60 I C 2.634 178.704 176.117 -0.079 0.000 1.093 60 I CA 1.513 62.755 61.300 -0.097 0.000 1.355 60 I CB -0.838 36.911 38.000 -0.418 0.000 1.046 60 I HN 0.021 nan 8.210 nan 0.000 0.413 61 A N 0.591 123.392 122.820 -0.032 0.000 1.898 61 A HA -0.142 4.179 4.320 0.002 0.000 0.216 61 A C 2.387 179.992 177.584 0.035 0.000 1.181 61 A CA 1.091 53.120 52.037 -0.014 0.000 0.620 61 A CB -0.392 18.594 19.000 -0.024 0.000 0.819 61 A HN 0.282 nan 8.150 nan 0.000 0.442 62 R N -0.496 120.052 120.500 0.080 0.000 2.092 62 R HA 0.024 4.365 4.340 0.002 0.000 0.231 62 R C 1.979 178.289 176.300 0.018 0.000 1.119 62 R CA 1.181 57.317 56.100 0.059 0.000 0.970 62 R CB -0.533 29.833 30.300 0.111 0.000 0.864 62 R HN 0.571 nan 8.270 nan 0.000 0.440 63 I N 1.548 122.164 120.570 0.077 0.000 2.133 63 I HA -0.309 3.862 4.170 0.002 0.000 0.238 63 I C 2.608 178.779 176.117 0.090 0.000 1.074 63 I CA 1.202 62.550 61.300 0.081 0.000 1.342 63 I CB -0.556 37.622 38.000 0.297 0.000 1.053 63 I HN 0.263 nan 8.210 nan 0.000 0.404 64 N N 1.657 120.463 118.700 0.177 0.000 2.060 64 N HA -0.244 4.497 4.740 0.002 0.000 0.195 64 N C 1.846 177.407 175.510 0.084 0.000 1.028 64 N CA 2.108 55.258 53.050 0.166 0.000 0.861 64 N CB 0.018 38.598 38.487 0.155 0.000 1.029 64 N HN 0.366 nan 8.380 nan 0.000 0.428 65 A N 0.576 123.428 122.820 0.052 0.000 1.969 65 A HA 0.123 4.444 4.320 0.002 0.000 0.218 65 A C 2.349 179.959 177.584 0.044 0.000 1.169 65 A CA 1.651 53.711 52.037 0.039 0.000 0.635 65 A CB -0.726 18.287 19.000 0.021 0.000 0.810 65 A HN 0.520 nan 8.150 nan 0.000 0.445 66 A N -1.173 121.659 122.820 0.019 0.000 2.067 66 A HA 0.199 4.521 4.320 0.002 0.000 0.217 66 A C 1.902 179.611 177.584 0.209 0.000 1.156 66 A CA 1.312 53.383 52.037 0.056 0.000 0.683 66 A CB -0.348 18.564 19.000 -0.146 0.000 0.808 66 A HN 0.372 nan 8.150 nan 0.000 0.455 67 V N -0.412 119.568 119.914 0.109 0.000 3.608 67 V HA 0.002 4.123 4.120 0.002 0.000 0.269 67 V C 2.283 178.473 176.094 0.160 0.000 1.245 67 V CA 0.543 62.883 62.300 0.067 0.000 1.138 67 V CB -0.611 31.088 31.823 -0.207 0.000 0.841 67 V HN 0.410 nan 8.190 nan 0.000 0.451 68 R N 0.623 121.207 120.500 0.140 0.000 2.073 68 R HA 0.063 4.405 4.340 0.002 0.000 0.229 68 R C 2.340 178.705 176.300 0.108 0.000 1.120 68 R CA 1.326 57.491 56.100 0.109 0.000 0.967 68 R CB -0.961 29.381 30.300 0.070 0.000 0.862 68 R HN 0.469 nan 8.270 nan 0.000 0.436 69 A N 0.255 123.132 122.820 0.094 0.000 2.093 69 A HA -0.184 4.137 4.320 0.002 0.000 0.222 69 A C 0.796 178.256 177.584 -0.206 0.000 1.162 69 A CA 1.327 53.311 52.037 -0.087 0.000 0.655 69 A CB -0.505 18.371 19.000 -0.207 0.000 0.805 69 A HN 0.376 nan 8.150 nan 0.000 0.461 70 Y N -1.226 119.080 120.300 0.009 0.000 2.681 70 Y HA 0.439 4.990 4.550 0.002 0.000 0.267 70 Y C 1.575 177.482 175.900 0.013 0.000 1.166 70 Y CA -0.495 57.608 58.100 0.005 0.000 1.209 70 Y CB -0.333 38.121 38.460 -0.010 0.000 1.161 70 Y HN 0.345 nan 8.280 nan 0.000 0.534 71 G N 0.487 109.369 108.800 0.135 0.000 2.153 71 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 71 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 71 G C -0.134 174.826 174.900 0.100 0.000 0.994 71 G CA 0.450 45.606 45.100 0.094 0.000 0.698 71 G HN 0.354 nan 8.290 nan 0.000 0.521 72 L N -0.257 121.039 121.223 0.121 0.000 2.299 72 L HA 0.702 5.043 4.340 0.002 0.000 0.268 72 L C 0.608 177.543 176.870 0.108 0.000 1.012 72 L CA -0.816 54.091 54.840 0.113 0.000 0.816 72 L CB 1.674 43.810 42.059 0.128 0.000 1.355 72 L HN 0.490 nan 8.230 nan 0.000 0.457 73 N N -2.295 116.479 118.700 0.125 0.000 2.647 73 N HA 0.130 4.871 4.740 0.002 0.000 0.266 73 N C 0.285 175.916 175.510 0.201 0.000 1.373 73 N CA -0.721 52.415 53.050 0.145 0.000 0.807 73 N CB 1.443 40.009 38.487 0.132 0.000 1.513 73 N HN 0.567 nan 8.380 nan 0.000 0.505 74 Y N 1.430 121.798 120.300 0.114 0.000 2.102 74 Y HA -0.269 4.281 4.550 0.001 0.000 0.280 74 Y C 2.357 178.364 175.900 0.179 0.000 1.178 74 Y CA 2.526 60.723 58.100 0.161 0.000 1.146 74 Y CB -0.390 38.142 38.460 0.120 0.000 0.968 74 Y HN 0.638 nan 8.280 nan 0.000 0.504 75 S N -0.660 115.147 115.700 0.177 0.000 2.356 75 S HA -0.234 4.237 4.470 0.002 0.000 0.223 75 S C 2.042 176.643 174.600 0.002 0.000 1.032 75 S CA 2.112 60.350 58.200 0.064 0.000 1.005 75 S CB -0.878 62.399 63.200 0.129 0.000 0.867 75 S HN 0.800 nan 8.310 nan 0.000 0.449 76 T N 0.264 114.853 114.554 0.059 0.000 2.737 76 T HA -0.081 4.271 4.350 0.002 0.000 0.265 76 T C 1.596 176.328 174.700 0.053 0.000 1.038 76 T CA 1.143 63.274 62.100 0.051 0.000 1.144 76 T CB -0.793 68.122 68.868 0.078 0.000 0.866 76 T HN 0.279 nan 8.240 nan 0.000 0.434 77 F N 2.020 121.923 119.950 -0.078 0.000 2.069 77 F HA -0.009 4.519 4.527 0.002 0.000 0.298 77 F C 2.129 177.839 175.800 -0.150 0.000 1.113 77 F CA 0.945 58.886 58.000 -0.099 0.000 1.214 77 F CB -0.457 38.505 39.000 -0.063 0.000 0.978 77 F HN 0.012 nan 8.300 nan 0.000 0.474 78 I N 0.760 121.204 120.570 -0.210 0.000 2.252 78 I HA -0.310 3.861 4.170 0.002 0.000 0.245 78 I C 2.041 178.002 176.117 -0.260 0.000 1.102 78 I CA 1.585 62.676 61.300 -0.347 0.000 1.385 78 I CB -1.592 36.087 38.000 -0.535 0.000 1.064 78 I HN 0.316 nan 8.210 nan 0.000 0.414 79 N N 0.357 118.949 118.700 -0.181 0.000 2.120 79 N HA -0.147 4.594 4.740 0.002 0.000 0.188 79 N C 1.946 177.379 175.510 -0.129 0.000 1.024 79 N CA 1.194 54.173 53.050 -0.118 0.000 0.852 79 N CB -0.282 38.165 38.487 -0.066 0.000 1.003 79 N HN 0.401 nan 8.380 nan 0.000 0.424 80 G N 1.723 110.430 108.800 -0.155 0.000 2.414 80 G HA2 -0.178 3.783 3.960 0.002 0.000 0.215 80 G HA3 -0.178 3.783 3.960 0.002 0.000 0.215 80 G C 1.417 176.193 174.900 -0.207 0.000 1.188 80 G CA 0.065 45.072 45.100 -0.155 0.000 0.783 80 G HN 0.172 nan 8.290 nan 0.000 0.537 81 L N 0.029 121.052 121.223 -0.333 0.000 2.189 81 L HA -0.049 4.292 4.340 0.002 0.000 0.214 81 L C 2.758 179.500 176.870 -0.214 0.000 1.097 81 L CA 1.305 55.936 54.840 -0.348 0.000 0.764 81 L CB -0.185 41.537 42.059 -0.562 0.000 0.900 81 L HN 0.217 nan 8.230 nan 0.000 0.436 82 K N -0.078 120.214 120.400 -0.179 0.000 2.283 82 K HA -0.124 4.197 4.320 0.002 0.000 0.202 82 K C 1.344 177.891 176.600 -0.088 0.000 1.048 82 K CA 0.622 56.840 56.287 -0.115 0.000 0.948 82 K CB 0.113 32.556 32.500 -0.095 0.000 0.742 82 K HN 0.301 nan 8.250 nan 0.000 0.458 83 K N 0.145 120.489 120.400 -0.094 0.000 2.720 83 K HA -0.077 4.244 4.320 0.002 0.000 0.206 83 K C 0.960 177.523 176.600 -0.062 0.000 1.000 83 K CA 0.361 56.606 56.287 -0.070 0.000 1.067 83 K CB 0.130 32.588 32.500 -0.070 0.000 0.861 83 K HN 0.126 nan 8.250 nan 0.000 0.492 84 A N -0.282 122.499 122.820 -0.064 0.000 2.419 84 A HA 0.323 4.644 4.320 0.002 0.000 0.233 84 A C 1.394 178.954 177.584 -0.040 0.000 1.217 84 A CA 0.463 52.468 52.037 -0.053 0.000 0.944 84 A CB 0.328 19.291 19.000 -0.061 0.000 1.025 84 A HN 0.357 nan 8.150 nan 0.000 0.524 85 G N -0.213 108.563 108.800 -0.039 0.000 2.176 85 G HA2 -0.226 3.735 3.960 0.002 0.000 0.253 85 G HA3 -0.226 3.735 3.960 0.002 0.000 0.253 85 G C 0.151 175.038 174.900 -0.023 0.000 0.979 85 G CA 0.457 45.540 45.100 -0.028 0.000 0.641 85 G HN 1.131 nan 8.290 nan 0.000 0.530 86 I N -2.163 118.391 120.570 -0.027 0.000 2.646 86 I HA 0.815 4.986 4.170 0.002 0.000 0.299 86 I C -0.361 175.745 176.117 -0.019 0.000 1.036 86 I CA -1.552 59.737 61.300 -0.018 0.000 1.074 86 I CB 2.035 40.025 38.000 -0.017 0.000 1.258 86 I HN -0.078 nan 8.210 nan 0.000 0.430 87 E N 4.004 124.201 120.200 -0.005 0.000 2.089 87 E HA 0.409 4.761 4.350 0.002 0.000 0.284 87 E C -1.215 175.391 176.600 0.009 0.000 1.023 87 E CA -0.313 56.089 56.400 0.004 0.000 0.819 87 E CB 1.109 30.820 29.700 0.018 0.000 1.076 87 E HN 0.610 nan 8.360 nan 0.000 0.396 88 L N 3.835 125.061 121.223 0.005 0.000 2.350 88 L HA 0.323 4.664 4.340 0.002 0.000 0.275 88 L C -0.556 176.339 176.870 0.041 0.000 1.099 88 L CA -0.693 54.155 54.840 0.013 0.000 0.808 88 L CB 0.860 42.917 42.059 -0.003 0.000 1.149 88 L HN 0.459 nan 8.230 nan 0.000 0.442 89 D N 3.680 124.104 120.400 0.040 0.000 2.383 89 D HA 0.052 4.693 4.640 0.002 0.000 0.252 89 D C 0.832 177.168 176.300 0.059 0.000 1.166 89 D CA -0.136 53.897 54.000 0.055 0.000 0.879 89 D CB 1.319 42.139 40.800 0.034 0.000 1.164 89 D HN 0.408 nan 8.370 nan 0.000 0.462 90 R N 2.147 122.717 120.500 0.118 0.000 2.120 90 R HA -0.137 4.204 4.340 0.002 0.000 0.234 90 R C 1.902 178.172 176.300 -0.050 0.000 1.123 90 R CA 1.014 57.205 56.100 0.152 0.000 0.975 90 R CB -0.239 30.248 30.300 0.312 0.000 0.866 90 R HN 0.443 nan 8.270 nan 0.000 0.446 91 K N 0.354 120.611 120.400 -0.239 0.000 2.097 91 K HA -0.071 4.250 4.320 0.002 0.000 0.206 91 K C 1.824 178.133 176.600 -0.485 0.000 1.049 91 K CA 1.250 57.053 56.287 -0.807 0.000 0.933 91 K CB -0.105 31.983 32.500 -0.687 0.000 0.717 91 K HN 0.087 nan 8.250 nan 0.000 0.442 92 I N 1.186 121.621 120.570 -0.224 0.000 2.099 92 I HA -0.358 3.813 4.170 0.002 0.000 0.239 92 I C 2.240 178.297 176.117 -0.100 0.000 1.066 92 I CA 1.381 62.601 61.300 -0.134 0.000 1.324 92 I CB -0.393 37.579 38.000 -0.047 0.000 1.037 92 I HN 0.182 nan 8.210 nan 0.000 0.401 93 L N 0.578 121.788 121.223 -0.022 0.000 1.989 93 L HA -0.257 4.084 4.340 0.002 0.000 0.211 93 L C 2.909 179.715 176.870 -0.107 0.000 1.071 93 L CA 1.636 56.517 54.840 0.068 0.000 0.749 93 L CB -0.909 41.282 42.059 0.220 0.000 0.890 93 L HN 0.283 nan 8.230 nan 0.000 0.431 94 A N -0.667 122.059 122.820 -0.156 0.000 1.883 94 A HA -0.177 4.144 4.320 0.002 0.000 0.217 94 A C 1.103 178.512 177.584 -0.291 0.000 1.186 94 A CA 1.365 53.272 52.037 -0.217 0.000 0.624 94 A CB -0.646 18.262 19.000 -0.153 0.000 0.822 94 A HN 0.333 nan 8.150 nan 0.000 0.444 98 V N 0.394 120.190 119.914 -0.197 0.000 2.627 98 V HA 0.060 4.182 4.120 0.002 0.000 0.239 98 V C 2.210 178.266 176.094 -0.064 0.000 1.077 98 V CA 1.514 63.749 62.300 -0.109 0.000 1.103 98 V CB -0.587 31.177 31.823 -0.099 0.000 0.802 98 V HN 0.456 nan 8.190 nan 0.000 0.482 99 R N 0.404 120.864 120.500 -0.066 0.000 2.189 99 R HA -0.009 4.333 4.340 0.002 0.000 0.218 99 R C 0.274 176.567 176.300 -0.012 0.000 1.074 99 R CA 1.209 57.286 56.100 -0.038 0.000 0.991 99 R CB 0.135 30.407 30.300 -0.046 0.000 0.883 99 R HN 0.400 nan 8.270 nan 0.000 0.457 100 D N -0.945 119.456 120.400 0.002 0.000 2.934 100 D HA 0.088 4.729 4.640 0.002 0.000 0.249 100 D C -2.033 174.320 176.300 0.089 0.000 1.293 100 D CA -1.603 52.420 54.000 0.038 0.000 0.812 100 D CB 1.044 41.866 40.800 0.037 0.000 1.439 100 D HN -0.167 nan 8.370 nan 0.000 0.555 101 P HA -0.185 nan 4.420 nan 0.000 0.219 101 P C 1.327 178.736 177.300 0.182 0.000 1.146 101 P CA 0.873 64.076 63.100 0.172 0.000 0.808 101 P CB 0.606 32.383 31.700 0.129 0.000 0.779 102 Q N 0.229 120.097 119.800 0.115 0.000 1.993 102 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 102 Q C 2.457 178.505 176.000 0.080 0.000 0.984 102 Q CA 1.975 57.831 55.803 0.088 0.000 0.837 102 Q CB -1.319 27.453 28.738 0.057 0.000 0.902 102 Q HN 0.227 nan 8.270 nan 0.000 0.423 103 A N 0.853 123.721 122.820 0.080 0.000 1.865 103 A HA -0.212 4.110 4.320 0.002 0.000 0.217 103 A C 2.002 179.626 177.584 0.067 0.000 1.191 103 A CA 1.590 53.666 52.037 0.065 0.000 0.623 103 A CB -1.050 17.993 19.000 0.071 0.000 0.826 103 A HN 0.354 nan 8.150 nan 0.000 0.444 104 F N 0.888 120.835 119.950 -0.005 0.000 2.147 104 F HA -0.229 4.299 4.527 0.002 0.000 0.301 104 F C 2.177 177.935 175.800 -0.070 0.000 1.084 104 F CA 2.207 60.192 58.000 -0.025 0.000 1.268 104 F CB -0.348 38.633 39.000 -0.033 0.000 1.009 104 F HN 0.499 nan 8.300 nan 0.000 0.486 105 E N -0.475 119.623 120.200 -0.170 0.000 2.110 105 E HA -0.252 4.100 4.350 0.002 0.000 0.193 105 E C 2.192 178.645 176.600 -0.246 0.000 0.988 105 E CA 1.315 57.568 56.400 -0.245 0.000 0.804 105 E CB -0.161 29.585 29.700 0.076 0.000 0.745 105 E HN 0.603 nan 8.360 nan 0.000 0.458 106 Q N -0.082 119.633 119.800 -0.140 0.000 2.050 106 Q HA -0.154 4.188 4.340 0.002 0.000 0.202 106 Q C 2.383 178.290 176.000 -0.155 0.000 0.980 106 Q CA 1.700 57.440 55.803 -0.105 0.000 0.840 106 Q CB -0.001 28.706 28.738 -0.053 0.000 0.898 106 Q HN 0.229 nan 8.270 nan 0.000 0.424 107 V N 0.494 120.289 119.914 -0.198 0.000 2.324 107 V HA -0.263 3.859 4.120 0.002 0.000 0.250 107 V C 2.275 178.255 176.094 -0.189 0.000 1.060 107 V CA 1.627 63.819 62.300 -0.179 0.000 1.042 107 V CB -0.544 31.188 31.823 -0.151 0.000 0.650 107 V HN 0.202 nan 8.190 nan 0.000 0.450 108 V N 0.389 120.076 119.914 -0.379 0.000 2.427 108 V HA -0.205 3.916 4.120 0.002 0.000 0.248 108 V C 2.249 178.239 176.094 -0.174 0.000 1.051 108 V CA 1.984 64.109 62.300 -0.291 0.000 1.048 108 V CB -0.783 30.519 31.823 -0.869 0.000 0.666 108 V HN 0.578 nan 8.190 nan 0.000 0.456 109 N N 0.235 118.830 118.700 -0.176 0.000 2.216 109 N HA -0.123 4.618 4.740 0.002 0.000 0.183 109 N C 1.870 177.342 175.510 -0.062 0.000 1.017 109 N CA 0.966 53.967 53.050 -0.080 0.000 0.861 109 N CB -0.197 38.261 38.487 -0.048 0.000 0.986 109 N HN 0.316 nan 8.380 nan 0.000 0.428 110 K N 1.072 121.424 120.400 -0.079 0.000 2.211 110 K HA 0.047 4.368 4.320 0.002 0.000 0.203 110 K C 1.735 178.285 176.600 -0.084 0.000 1.050 110 K CA 0.463 56.707 56.287 -0.072 0.000 0.945 110 K CB -0.192 32.261 32.500 -0.077 0.000 0.732 110 K HN -0.092 nan 8.250 nan 0.000 0.451 111 V N 0.801 120.656 119.914 -0.099 0.000 2.407 111 V HA -0.157 3.964 4.120 0.002 0.000 0.245 111 V C 1.987 178.041 176.094 -0.066 0.000 1.041 111 V CA 1.383 63.607 62.300 -0.126 0.000 1.040 111 V CB -0.259 31.436 31.823 -0.212 0.000 0.671 111 V HN 0.285 nan 8.190 nan 0.000 0.455 112 K N 0.000 120.382 120.400 -0.030 0.000 2.044 112 K HA -0.267 4.054 4.320 0.002 0.000 0.210 112 K C 2.030 178.620 176.600 -0.017 0.000 1.049 112 K CA 1.944 58.227 56.287 -0.006 0.000 0.927 112 K CB -0.295 32.210 32.500 0.008 0.000 0.713 112 K HN 0.569 nan 8.250 nan 0.000 0.443 113 E N 0.525 120.710 120.200 -0.026 0.000 2.021 113 E HA -0.229 4.122 4.350 0.002 0.000 0.200 113 E C 2.127 178.708 176.600 -0.030 0.000 1.015 113 E CA 1.332 57.717 56.400 -0.025 0.000 0.824 113 E CB -0.255 29.428 29.700 -0.029 0.000 0.762 113 E HN 0.347 nan 8.360 nan 0.000 0.454 114 A N 1.101 123.894 122.820 -0.045 0.000 1.940 114 A HA -0.247 4.074 4.320 0.002 0.000 0.221 114 A C 2.216 179.775 177.584 -0.041 0.000 1.190 114 A CA 1.654 53.662 52.037 -0.049 0.000 0.647 114 A CB -0.866 18.091 19.000 -0.072 0.000 0.821 114 A HN 0.199 nan 8.150 nan 0.000 0.457 115 L N -1.451 119.749 121.223 -0.039 0.000 2.156 115 L HA -0.190 4.151 4.340 0.002 0.000 0.208 115 L C 2.830 179.691 176.870 -0.015 0.000 1.095 115 L CA 1.310 56.134 54.840 -0.027 0.000 0.770 115 L CB -0.434 41.612 42.059 -0.021 0.000 0.914 115 L HN 0.501 nan 8.230 nan 0.000 0.439 116 Q N -0.463 119.330 119.800 -0.012 0.000 2.172 116 Q HA -0.107 4.235 4.340 0.002 0.000 0.200 116 Q C 1.849 177.844 176.000 -0.009 0.000 0.964 116 Q CA 1.350 57.150 55.803 -0.006 0.000 0.855 116 Q CB 0.043 28.779 28.738 -0.003 0.000 0.918 116 Q HN 0.523 nan 8.270 nan 0.000 0.444 117 V N -1.238 118.668 119.914 -0.014 0.000 3.490 117 V HA 0.083 4.205 4.120 0.002 0.000 0.315 117 V C 0.649 176.734 176.094 -0.015 0.000 1.284 117 V CA -0.218 62.074 62.300 -0.014 0.000 1.233 117 V CB -0.261 31.552 31.823 -0.016 0.000 1.101 117 V HN 0.102 nan 8.190 nan 0.000 0.425 118 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 118 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481