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 1lxe_1_A DATA FIRST_RESID 31 DATA SEQUENCE ALSYREAVLR AVDRLNEQSS EANLYRLLEL DQPPKADEDP GTPKPVSFTV DATA SEQUENCE KETVcPRPTR QPPELcDFKE NGRVKQcVGT VTLDXXXXXX DITcNEVQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.659 177.584 0.125 0.000 1.274 31 A CA 0.000 52.084 52.037 0.079 0.000 0.836 31 A CB 0.000 19.047 19.000 0.078 0.000 0.831 32 L N 1.733 123.005 121.223 0.081 0.000 2.044 32 L HA -0.030 4.309 4.340 -0.001 0.000 0.205 32 L C 2.774 179.685 176.870 0.068 0.000 1.075 32 L CA 3.337 58.216 54.840 0.065 0.000 0.747 32 L CB -0.413 41.670 42.059 0.040 0.000 0.903 32 L HN 1.166 nan 8.230 nan 0.000 0.435 33 S N -1.763 113.979 115.700 0.071 0.000 2.419 33 S HA -0.272 4.198 4.470 -0.001 0.000 0.233 33 S C 2.115 176.763 174.600 0.080 0.000 1.016 33 S CA 1.074 59.309 58.200 0.059 0.000 0.974 33 S CB -0.971 62.261 63.200 0.054 0.000 0.786 33 S HN 0.534 nan 8.310 nan 0.000 0.492 34 Y N 2.525 122.826 120.300 0.002 0.000 2.089 34 Y HA -0.006 4.544 4.550 0.000 0.000 0.282 34 Y C 2.555 178.457 175.900 0.002 0.000 1.139 34 Y CA 1.834 59.935 58.100 0.002 0.000 1.123 34 Y CB -0.655 37.806 38.460 0.002 0.000 0.980 34 Y HN 0.155 nan 8.280 nan 0.000 0.493 35 R N 0.365 120.838 120.500 -0.045 0.000 2.105 35 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 35 R C 2.140 178.371 176.300 -0.115 0.000 1.135 35 R CA 1.881 57.910 56.100 -0.119 0.000 0.967 35 R CB -0.270 30.038 30.300 0.014 0.000 0.861 35 R HN 0.547 nan 8.270 nan 0.000 0.442 36 E N -0.179 119.987 120.200 -0.056 0.000 2.268 36 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 36 E C 1.737 178.296 176.600 -0.069 0.000 0.995 36 E CA 0.900 57.273 56.400 -0.045 0.000 0.836 36 E CB 0.046 29.738 29.700 -0.014 0.000 0.763 36 E HN 0.385 nan 8.360 nan 0.000 0.491 37 A N 0.920 123.674 122.820 -0.109 0.000 1.975 37 A HA -0.022 4.298 4.320 -0.001 0.000 0.215 37 A C 2.417 179.912 177.584 -0.150 0.000 1.170 37 A CA 0.380 52.350 52.037 -0.111 0.000 0.656 37 A CB -0.167 18.771 19.000 -0.104 0.000 0.821 37 A HN 0.081 nan 8.150 nan 0.000 0.449 38 V N 0.238 120.014 119.914 -0.230 0.000 2.427 38 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 38 V C 2.486 178.513 176.094 -0.111 0.000 1.051 38 V CA 1.804 63.982 62.300 -0.202 0.000 1.048 38 V CB -0.707 30.958 31.823 -0.264 0.000 0.666 38 V HN 0.560 nan 8.190 nan 0.000 0.456 39 L N -0.296 120.873 121.223 -0.090 0.000 2.109 39 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 39 L C 2.680 179.526 176.870 -0.039 0.000 1.086 39 L CA 1.652 56.461 54.840 -0.051 0.000 0.760 39 L CB -0.576 41.460 42.059 -0.038 0.000 0.910 39 L HN 0.249 nan 8.230 nan 0.000 0.437 40 R N 0.561 121.035 120.500 -0.044 0.000 2.092 40 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 40 R C 2.311 178.592 176.300 -0.031 0.000 1.119 40 R CA 1.286 57.367 56.100 -0.031 0.000 0.970 40 R CB -0.190 30.093 30.300 -0.029 0.000 0.864 40 R HN 0.304 nan 8.270 nan 0.000 0.440 41 A N 0.381 123.175 122.820 -0.045 0.000 1.902 41 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 41 A C 2.239 179.803 177.584 -0.034 0.000 1.181 41 A CA 1.547 53.559 52.037 -0.042 0.000 0.623 41 A CB -0.564 18.401 19.000 -0.058 0.000 0.818 41 A HN 0.218 nan 8.150 nan 0.000 0.443 42 V N 0.709 120.603 119.914 -0.032 0.000 2.392 42 V HA -0.260 3.860 4.120 -0.001 0.000 0.249 42 V C 2.154 178.248 176.094 -0.001 0.000 1.059 42 V CA 2.265 64.556 62.300 -0.015 0.000 1.051 42 V CB -0.776 31.045 31.823 -0.003 0.000 0.658 42 V HN 0.515 nan 8.190 nan 0.000 0.455 43 D N -0.222 120.176 120.400 -0.004 0.000 2.144 43 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 43 D C 2.437 178.737 176.300 0.001 0.000 0.984 43 D CA 1.214 55.215 54.000 0.002 0.000 0.834 43 D CB -0.125 40.674 40.800 -0.002 0.000 0.955 43 D HN 0.403 nan 8.370 nan 0.000 0.465 44 R N 0.083 120.578 120.500 -0.008 0.000 2.090 44 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 44 R C 2.340 178.633 176.300 -0.011 0.000 1.110 44 R CA 0.335 56.429 56.100 -0.010 0.000 0.973 44 R CB -0.277 30.014 30.300 -0.015 0.000 0.869 44 R HN 0.130 nan 8.270 nan 0.000 0.440 45 L N 1.236 122.448 121.223 -0.018 0.000 2.131 45 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 45 L C 1.299 178.164 176.870 -0.009 0.000 1.092 45 L CA 1.800 56.622 54.840 -0.030 0.000 0.759 45 L CB -0.379 41.645 42.059 -0.058 0.000 0.903 45 L HN 0.056 nan 8.230 nan 0.000 0.435 46 N N -0.358 118.352 118.700 0.017 0.000 2.409 46 N HA -0.131 4.609 4.740 -0.001 0.000 0.179 46 N C 1.665 177.193 175.510 0.030 0.000 1.032 46 N CA 0.830 53.908 53.050 0.047 0.000 0.898 46 N CB 0.120 38.644 38.487 0.060 0.000 0.971 46 N HN 0.449 nan 8.380 nan 0.000 0.441 47 E N 1.088 121.296 120.200 0.015 0.000 2.033 47 E HA 0.050 4.400 4.350 -0.001 0.000 0.189 47 E C 0.376 176.980 176.600 0.007 0.000 0.979 47 E CA 0.902 57.308 56.400 0.010 0.000 0.802 47 E CB 0.018 29.721 29.700 0.004 0.000 0.763 47 E HN 0.281 nan 8.360 nan 0.000 0.449 48 Q N 0.175 119.975 119.800 0.001 0.000 3.247 48 Q HA 0.243 4.583 4.340 -0.001 0.000 0.326 48 Q C -0.896 175.102 176.000 -0.004 0.000 1.402 48 Q CA -0.162 55.639 55.803 -0.003 0.000 0.994 48 Q CB 0.449 29.181 28.738 -0.010 0.000 1.647 48 Q HN -0.097 nan 8.270 nan 0.000 0.523 49 S N -0.464 115.240 115.700 0.007 0.000 2.546 49 S HA 0.260 4.729 4.470 -0.001 0.000 0.272 49 S C 0.453 175.068 174.600 0.025 0.000 1.140 49 S CA -0.606 57.602 58.200 0.014 0.000 0.920 49 S CB 1.387 64.604 63.200 0.027 0.000 1.083 49 S HN 0.375 nan 8.310 nan 0.000 0.476 50 S N 2.276 117.990 115.700 0.024 0.000 2.575 50 S HA 0.234 4.704 4.470 -0.001 0.000 0.215 50 S C 0.471 175.094 174.600 0.039 0.000 0.966 50 S CA -0.125 58.090 58.200 0.025 0.000 0.911 50 S CB -0.208 63.002 63.200 0.017 0.000 0.780 50 S HN 0.712 nan 8.310 nan 0.000 0.514 51 E N 1.374 121.611 120.200 0.063 0.000 2.442 51 E HA 0.435 4.785 4.350 -0.001 0.000 0.260 51 E C 1.092 177.732 176.600 0.067 0.000 1.148 51 E CA 0.640 57.097 56.400 0.095 0.000 0.976 51 E CB 0.389 30.209 29.700 0.201 0.000 0.967 51 E HN 0.298 nan 8.360 nan 0.000 0.454 52 A N 3.294 126.144 122.820 0.050 0.000 2.030 52 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 52 A C 0.321 177.905 177.584 0.000 0.000 1.164 52 A CA 0.494 52.542 52.037 0.019 0.000 0.697 52 A CB -0.005 18.999 19.000 0.006 0.000 0.827 52 A HN 0.519 nan 8.150 nan 0.000 0.457 53 N N -0.908 117.780 118.700 -0.019 0.000 2.381 53 N HA 0.525 5.265 4.740 -0.001 0.000 0.294 53 N C -1.034 174.441 175.510 -0.058 0.000 1.216 53 N CA -0.496 52.511 53.050 -0.072 0.000 0.803 53 N CB 1.304 39.698 38.487 -0.156 0.000 1.372 53 N HN 0.130 nan 8.380 nan 0.000 0.500 54 L N 1.011 122.200 121.223 -0.057 0.000 2.436 54 L HA 0.306 4.646 4.340 -0.001 0.000 0.265 54 L C -0.514 176.316 176.870 -0.066 0.000 1.168 54 L CA -0.260 54.587 54.840 0.013 0.000 0.815 54 L CB 0.227 42.292 42.059 0.010 0.000 1.109 54 L HN 0.391 nan 8.230 nan 0.000 0.462 55 Y N 0.796 121.091 120.300 -0.007 0.000 2.528 55 Y HA 0.599 5.149 4.550 -0.001 0.000 0.335 55 Y C 0.071 175.965 175.900 -0.009 0.000 1.093 55 Y CA -0.726 57.369 58.100 -0.008 0.000 1.134 55 Y CB 1.724 40.179 38.460 -0.008 0.000 1.253 55 Y HN 0.486 nan 8.280 nan 0.000 0.478 56 R N 1.220 121.804 120.500 0.139 0.000 2.836 56 R HA 0.651 4.990 4.340 -0.001 0.000 0.269 56 R C -1.870 174.473 176.300 0.073 0.000 1.010 56 R CA -1.192 54.954 56.100 0.077 0.000 0.930 56 R CB 1.198 31.518 30.300 0.032 0.000 1.218 56 R HN 0.600 nan 8.270 nan 0.000 0.473 57 L N 2.179 123.427 121.223 0.041 0.000 2.559 57 L HA 0.013 4.353 4.340 -0.001 0.000 0.274 57 L C 0.345 177.232 176.870 0.029 0.000 1.205 57 L CA 0.140 54.997 54.840 0.027 0.000 0.907 57 L CB 0.808 42.872 42.059 0.008 0.000 1.153 57 L HN 0.837 nan 8.230 nan 0.000 0.490 58 L N 3.666 124.908 121.223 0.032 0.000 2.362 58 L HA 0.420 4.759 4.340 -0.001 0.000 0.204 58 L C 0.253 177.136 176.870 0.022 0.000 1.060 58 L CA 0.777 55.634 54.840 0.029 0.000 0.827 58 L CB 0.008 42.089 42.059 0.037 0.000 1.027 58 L HN 0.810 nan 8.230 nan 0.000 0.474 59 E N -0.487 119.726 120.200 0.021 0.000 2.363 59 E HA 0.341 4.691 4.350 -0.001 0.000 0.281 59 E C -2.028 174.584 176.600 0.019 0.000 0.953 59 E CA -0.685 55.727 56.400 0.020 0.000 0.778 59 E CB 1.655 31.367 29.700 0.021 0.000 1.220 59 E HN -0.016 nan 8.360 nan 0.000 0.431 60 L N 4.482 125.721 121.223 0.026 0.000 2.276 60 L HA 0.442 4.781 4.340 -0.001 0.000 0.286 60 L C -0.746 176.158 176.870 0.056 0.000 1.024 60 L CA -0.145 54.717 54.840 0.037 0.000 0.826 60 L CB 0.947 43.031 42.059 0.041 0.000 1.211 60 L HN 0.559 nan 8.230 nan 0.000 0.422 61 D N 3.170 123.604 120.400 0.057 0.000 2.478 61 D HA 0.177 4.817 4.640 -0.001 0.000 0.269 61 D C -0.330 176.015 176.300 0.075 0.000 1.232 61 D CA -0.415 53.618 54.000 0.055 0.000 1.059 61 D CB 0.651 41.475 40.800 0.040 0.000 1.104 61 D HN 0.524 nan 8.370 nan 0.000 0.566 62 Q N 0.188 120.018 119.800 0.050 0.000 2.327 62 Q HA 0.245 4.585 4.340 -0.001 0.000 0.254 62 Q C -2.171 173.854 176.000 0.041 0.000 0.952 62 Q CA -1.484 54.342 55.803 0.038 0.000 0.884 62 Q CB 0.464 29.212 28.738 0.016 0.000 1.224 62 Q HN -0.008 nan 8.270 nan 0.000 0.422 63 P HA -0.023 nan 4.420 nan 0.000 0.256 63 P C -2.302 175.006 177.300 0.012 0.000 1.189 63 P CA -0.605 62.507 63.100 0.020 0.000 0.808 63 P CB -0.298 31.365 31.700 -0.061 0.000 0.793 64 P HA -0.074 nan 4.420 nan 0.000 0.256 64 P C -0.244 177.060 177.300 0.007 0.000 1.173 64 P CA 0.202 63.312 63.100 0.016 0.000 0.768 64 P CB 0.459 32.171 31.700 0.021 0.000 0.758 65 K N 2.588 122.990 120.400 0.002 0.000 2.504 65 K HA 0.231 4.550 4.320 -0.001 0.000 0.278 65 K C 0.514 177.114 176.600 -0.001 0.000 1.025 65 K CA 0.684 56.969 56.287 -0.002 0.000 1.093 65 K CB -0.318 32.180 32.500 -0.003 0.000 0.873 65 K HN 0.534 nan 8.250 nan 0.000 0.483 66 A N 3.570 126.388 122.820 -0.003 0.000 2.319 66 A HA 0.225 4.544 4.320 -0.001 0.000 0.310 66 A C -0.721 176.861 177.584 -0.003 0.000 1.152 66 A CA -0.941 51.095 52.037 -0.002 0.000 0.783 66 A CB 0.510 19.509 19.000 -0.001 0.000 1.184 66 A HN 0.792 nan 8.150 nan 0.000 0.474 67 D N 2.902 123.301 120.400 -0.002 0.000 2.458 67 D HA 0.003 4.643 4.640 -0.001 0.000 0.243 67 D C -0.452 175.847 176.300 -0.002 0.000 1.146 67 D CA 0.345 54.343 54.000 -0.002 0.000 0.877 67 D CB 1.054 41.854 40.800 -0.001 0.000 1.176 67 D HN 0.472 nan 8.370 nan 0.000 0.461 68 E N 2.842 123.040 120.200 -0.003 0.000 2.204 68 E HA 0.122 4.472 4.350 -0.001 0.000 0.276 68 E C -0.273 176.326 176.600 -0.001 0.000 0.974 68 E CA -0.348 56.050 56.400 -0.003 0.000 0.815 68 E CB 0.724 30.421 29.700 -0.005 0.000 1.119 68 E HN 0.674 nan 8.360 nan 0.000 0.393 69 D N 3.410 123.810 120.400 0.000 0.000 2.800 69 D HA -0.092 4.548 4.640 -0.001 0.000 0.248 69 D C -1.996 174.305 176.300 0.002 0.000 1.091 69 D CA 0.139 54.140 54.000 0.002 0.000 0.746 69 D CB -0.150 40.651 40.800 0.001 0.000 1.062 69 D HN 0.383 nan 8.370 nan 0.000 0.431 70 P HA 0.194 nan 4.420 nan 0.000 0.313 70 P C 0.997 178.298 177.300 0.003 0.000 1.419 70 P CA 1.019 64.120 63.100 0.002 0.000 0.842 70 P CB 0.024 31.725 31.700 0.002 0.000 2.041 71 G N -0.901 107.901 108.800 0.003 0.000 3.993 71 G HA2 0.246 4.205 3.960 -0.001 0.000 0.294 71 G HA3 0.246 4.205 3.960 -0.001 0.000 0.294 71 G C 0.296 175.199 174.900 0.005 0.000 1.043 71 G CA -0.005 45.097 45.100 0.004 0.000 0.839 71 G HN 0.568 nan 8.290 nan 0.000 0.516 72 T N -0.873 113.684 114.554 0.006 0.000 2.849 72 T HA 0.514 4.863 4.350 -0.001 0.000 0.284 72 T C -2.756 171.950 174.700 0.009 0.000 1.004 72 T CA -1.722 60.383 62.100 0.007 0.000 1.021 72 T CB 1.810 70.682 68.868 0.007 0.000 1.013 72 T HN -0.136 nan 8.240 nan 0.000 0.527 73 P HA 0.202 nan 4.420 nan 0.000 0.265 73 P C -0.396 176.914 177.300 0.017 0.000 1.193 73 P CA -0.222 62.886 63.100 0.015 0.000 0.765 73 P CB 0.355 32.065 31.700 0.016 0.000 0.823 74 K N 4.482 124.894 120.400 0.021 0.000 2.138 74 K HA 0.446 4.766 4.320 -0.001 0.000 0.263 74 K C -2.400 174.220 176.600 0.033 0.000 0.965 74 K CA -2.277 54.024 56.287 0.023 0.000 0.868 74 K CB 0.751 33.263 32.500 0.020 0.000 1.083 74 K HN 0.308 nan 8.250 nan 0.000 0.443 75 P HA 0.172 nan 4.420 nan 0.000 0.274 75 P C -0.453 176.884 177.300 0.063 0.000 1.231 75 P CA -0.435 62.690 63.100 0.041 0.000 0.790 75 P CB 0.944 32.661 31.700 0.027 0.000 0.951 76 V N -1.958 118.009 119.914 0.089 0.000 3.049 76 V HA 0.849 4.968 4.120 -0.001 0.000 0.309 76 V C -0.879 175.298 176.094 0.137 0.000 1.148 76 V CA -0.912 61.481 62.300 0.154 0.000 0.990 76 V CB 1.835 33.812 31.823 0.258 0.000 1.039 76 V HN 0.649 nan 8.190 nan 0.000 0.430 77 S N 2.647 118.457 115.700 0.185 0.000 2.649 77 S HA 0.909 5.379 4.470 -0.001 0.000 0.274 77 S C -1.185 173.522 174.600 0.179 0.000 1.176 77 S CA -0.429 57.801 58.200 0.050 0.000 0.988 77 S CB 0.896 64.105 63.200 0.015 0.000 1.071 77 S HN 1.906 nan 8.310 nan 0.000 0.478 78 F N 0.445 120.399 119.950 0.006 0.000 2.741 78 F HA 0.834 5.361 4.527 -0.001 0.000 0.313 78 F C -0.594 175.211 175.800 0.009 0.000 1.153 78 F CA -0.780 57.225 58.000 0.008 0.000 0.931 78 F CB 0.977 39.986 39.000 0.014 0.000 1.335 78 F HN 0.439 nan 8.300 nan 0.000 0.460 79 T N -0.201 114.480 114.554 0.212 0.000 2.924 79 T HA 0.836 5.186 4.350 -0.001 0.000 0.291 79 T C -0.920 173.914 174.700 0.223 0.000 1.045 79 T CA -0.489 61.670 62.100 0.098 0.000 1.015 79 T CB 1.594 70.482 68.868 0.035 0.000 1.103 79 T HN 1.602 nan 8.240 nan 0.000 0.496 80 V N -1.174 118.833 119.914 0.156 0.000 2.962 80 V HA 0.860 4.979 4.120 -0.001 0.000 0.313 80 V C -0.717 175.460 176.094 0.138 0.000 1.099 80 V CA -1.155 61.262 62.300 0.195 0.000 0.971 80 V CB 1.746 33.697 31.823 0.213 0.000 1.028 80 V HN 1.240 nan 8.190 nan 0.000 0.430 81 K N 1.132 121.660 120.400 0.213 0.000 2.375 81 K HA 0.465 4.784 4.320 -0.001 0.000 0.249 81 K C -0.476 176.286 176.600 0.271 0.000 0.942 81 K CA -0.612 55.789 56.287 0.189 0.000 0.806 81 K CB 2.561 35.102 32.500 0.069 0.000 1.227 81 K HN 0.999 nan 8.250 nan 0.000 0.430 82 E N 1.764 122.073 120.200 0.181 0.000 2.384 82 E HA -0.011 4.339 4.350 -0.001 0.000 0.266 82 E C -0.368 176.329 176.600 0.161 0.000 1.012 82 E CA 0.172 56.654 56.400 0.137 0.000 0.901 82 E CB 0.762 30.514 29.700 0.087 0.000 0.967 82 E HN 0.661 nan 8.360 nan 0.000 0.435 83 T N -0.511 114.086 114.554 0.072 0.000 2.893 83 T HA 0.250 4.600 4.350 -0.001 0.000 0.279 83 T C 1.058 175.762 174.700 0.007 0.000 0.991 83 T CA -0.206 61.896 62.100 0.003 0.000 0.950 83 T CB 1.113 69.913 68.868 -0.114 0.000 1.223 83 T HN 0.302 nan 8.240 nan 0.000 0.585 84 V N -2.142 117.762 119.914 -0.017 0.000 3.649 84 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 84 V C 0.774 176.860 176.094 -0.013 0.000 1.281 84 V CA -0.708 61.589 62.300 -0.005 0.000 1.143 84 V CB -1.650 30.170 31.823 -0.005 0.000 0.892 84 V HN 0.815 nan 8.190 nan 0.000 0.441 85 c N 2.620 121.205 118.600 -0.024 0.000 2.435 85 c HA 0.537 5.107 4.570 -0.001 0.000 0.375 85 c C -1.719 172.365 174.090 -0.011 0.000 1.281 85 c CA -0.837 55.479 56.329 -0.022 0.000 1.963 85 c CB 0.224 42.713 42.510 -0.035 0.000 2.490 85 c HN 0.441 nan 8.230 nan 0.000 0.557 86 P HA 0.162 nan 4.420 nan 0.000 0.267 86 P C 0.925 178.223 177.300 -0.003 0.000 1.205 86 P CA -0.038 63.060 63.100 -0.003 0.000 0.765 86 P CB 0.403 32.102 31.700 -0.003 0.000 0.828 87 R N 4.723 125.223 120.500 0.001 0.000 2.140 87 R HA -0.140 4.199 4.340 -0.001 0.000 0.250 87 R C -0.823 175.477 176.300 -0.000 0.000 1.150 87 R CA 1.362 57.464 56.100 0.002 0.000 0.966 87 R CB -1.343 28.961 30.300 0.006 0.000 0.869 87 R HN 0.506 nan 8.270 nan 0.000 0.445 88 P HA 0.121 nan 4.420 nan 0.000 0.218 88 P C -1.266 176.032 177.300 -0.004 0.000 1.793 88 P CA 0.299 63.398 63.100 -0.002 0.000 0.941 88 P CB 0.581 32.281 31.700 -0.001 0.000 1.919 89 T N 0.690 115.241 114.554 -0.006 0.000 2.856 89 T HA 0.325 4.674 4.350 -0.001 0.000 0.283 89 T C 1.091 175.784 174.700 -0.011 0.000 1.008 89 T CA -0.611 61.483 62.100 -0.010 0.000 0.997 89 T CB 1.847 70.707 68.868 -0.013 0.000 0.992 89 T HN 0.089 nan 8.240 nan 0.000 0.454 90 R N 0.728 121.221 120.500 -0.011 0.000 2.335 90 R HA 0.134 4.474 4.340 -0.001 0.000 0.223 90 R C 0.470 176.761 176.300 -0.015 0.000 0.940 90 R CA -0.119 55.974 56.100 -0.011 0.000 1.086 90 R CB 0.136 30.430 30.300 -0.010 0.000 1.073 90 R HN 0.415 nan 8.270 nan 0.000 0.504 91 Q N 1.392 121.181 119.800 -0.018 0.000 2.235 91 Q HA 0.231 4.570 4.340 -0.001 0.000 0.250 91 Q C -2.428 173.555 176.000 -0.028 0.000 0.909 91 Q CA -2.281 53.508 55.803 -0.024 0.000 0.910 91 Q CB 1.083 29.804 28.738 -0.028 0.000 1.223 91 Q HN -0.157 nan 8.270 nan 0.000 0.432 92 P HA 0.071 nan 4.420 nan 0.000 0.271 92 P C -2.154 175.117 177.300 -0.049 0.000 1.226 92 P CA -0.959 62.120 63.100 -0.036 0.000 0.765 92 P CB 0.711 32.390 31.700 -0.035 0.000 0.835 93 P HA -0.212 nan 4.420 nan 0.000 0.218 93 P C 0.970 178.208 177.300 -0.104 0.000 1.146 93 P CA 1.389 64.448 63.100 -0.068 0.000 0.813 93 P CB -0.020 31.653 31.700 -0.045 0.000 0.778 94 E N 0.161 120.311 120.200 -0.083 0.000 2.472 94 E HA -0.077 4.272 4.350 -0.001 0.000 0.200 94 E C 1.561 178.097 176.600 -0.107 0.000 1.046 94 E CA 0.436 56.778 56.400 -0.096 0.000 0.871 94 E CB -0.753 28.912 29.700 -0.058 0.000 0.806 94 E HN 0.291 nan 8.360 nan 0.000 0.533 95 L N 0.743 121.910 121.223 -0.093 0.000 2.628 95 L HA 0.238 4.577 4.340 -0.001 0.000 0.229 95 L C -0.033 176.775 176.870 -0.104 0.000 1.137 95 L CA -0.586 54.204 54.840 -0.083 0.000 0.909 95 L CB 0.563 42.589 42.059 -0.056 0.000 1.137 95 L HN 0.187 nan 8.230 nan 0.000 0.470 96 c N 0.471 118.981 118.600 -0.150 0.000 2.303 96 c HA 0.309 4.879 4.570 -0.001 0.000 0.326 96 c C 0.477 174.404 174.090 -0.272 0.000 1.285 96 c CA -1.387 54.842 56.329 -0.166 0.000 1.675 96 c CB 0.792 43.217 42.510 -0.141 0.000 2.289 96 c HN 0.278 nan 8.230 nan 0.000 0.512 97 D N 1.499 121.783 120.400 -0.192 0.000 2.400 97 D HA 0.133 4.772 4.640 -0.001 0.000 0.238 97 D C -0.161 176.008 176.300 -0.217 0.000 1.157 97 D CA 0.499 54.383 54.000 -0.194 0.000 0.889 97 D CB 0.582 41.347 40.800 -0.058 0.000 1.199 97 D HN 0.322 nan 8.370 nan 0.000 0.436 98 F N 0.935 120.889 119.950 0.007 0.000 2.418 98 F HA 0.123 4.650 4.527 -0.001 0.000 0.341 98 F C 1.361 177.165 175.800 0.007 0.000 1.120 98 F CA -0.202 57.803 58.000 0.009 0.000 1.232 98 F CB 0.521 39.528 39.000 0.010 0.000 1.175 98 F HN 0.001 nan 8.300 nan 0.000 0.569 99 K N 1.823 122.343 120.400 0.201 0.000 2.270 99 K HA 0.047 4.367 4.320 -0.001 0.000 0.276 99 K C 1.017 177.680 176.600 0.105 0.000 1.023 99 K CA -0.389 55.965 56.287 0.112 0.000 0.955 99 K CB 0.982 33.531 32.500 0.082 0.000 0.975 99 K HN 0.683 nan 8.250 nan 0.000 0.471 100 E N 2.861 123.103 120.200 0.070 0.000 2.041 100 E HA -0.286 4.064 4.350 -0.001 0.000 0.227 100 E C 0.089 176.711 176.600 0.038 0.000 1.039 100 E CA 2.333 58.763 56.400 0.050 0.000 0.904 100 E CB -0.154 29.566 29.700 0.033 0.000 0.808 100 E HN 0.751 nan 8.360 nan 0.000 0.510 101 N N 0.467 119.184 118.700 0.030 0.000 3.131 101 N HA 0.255 4.995 4.740 -0.001 0.000 0.312 101 N C -0.136 175.390 175.510 0.027 0.000 1.433 101 N CA 0.346 53.408 53.050 0.020 0.000 1.141 101 N CB 0.344 38.839 38.487 0.013 0.000 1.431 101 N HN 0.235 nan 8.380 nan 0.000 0.523 102 G N 0.104 108.929 108.800 0.042 0.000 2.507 102 G HA2 0.242 4.201 3.960 -0.001 0.000 0.271 102 G HA3 0.242 4.201 3.960 -0.001 0.000 0.271 102 G C -0.197 174.726 174.900 0.039 0.000 1.189 102 G CA -0.827 44.305 45.100 0.053 0.000 0.859 102 G HN 0.487 nan 8.290 nan 0.000 0.542 103 R N 0.124 120.648 120.500 0.039 0.000 2.491 103 R HA 0.315 4.654 4.340 -0.001 0.000 0.283 103 R C -0.645 175.673 176.300 0.030 0.000 1.072 103 R CA -0.303 55.813 56.100 0.027 0.000 1.048 103 R CB 0.501 30.815 30.300 0.024 0.000 0.983 103 R HN 0.192 nan 8.270 nan 0.000 0.450 104 V N 5.068 124.988 119.914 0.010 0.000 2.435 104 V HA 0.354 4.473 4.120 -0.001 0.000 0.290 104 V C -0.175 175.919 176.094 -0.001 0.000 1.030 104 V CA -0.555 61.746 62.300 0.003 0.000 0.881 104 V CB 1.602 33.412 31.823 -0.022 0.000 0.983 104 V HN 0.780 nan 8.190 nan 0.000 0.445 105 K N 2.748 123.149 120.400 0.002 0.000 2.318 105 K HA 0.641 4.961 4.320 -0.001 0.000 0.249 105 K C -0.991 175.577 176.600 -0.053 0.000 0.942 105 K CA -0.925 55.350 56.287 -0.020 0.000 0.808 105 K CB 2.260 34.753 32.500 -0.012 0.000 1.189 105 K HN 0.593 nan 8.250 nan 0.000 0.428 106 Q N 1.963 121.711 119.800 -0.086 0.000 2.322 106 Q HA 0.345 4.685 4.340 -0.001 0.000 0.265 106 Q C -1.608 174.264 176.000 -0.215 0.000 0.985 106 Q CA -0.415 55.306 55.803 -0.136 0.000 0.849 106 Q CB 1.139 29.820 28.738 -0.096 0.000 1.274 106 Q HN 0.647 nan 8.270 nan 0.000 0.449 107 c N 4.157 122.511 118.600 -0.410 0.000 2.417 107 c HA 0.912 5.481 4.570 -0.001 0.000 0.324 107 c C -0.496 173.294 174.090 -0.499 0.000 1.240 107 c CA -0.860 55.159 56.329 -0.517 0.000 1.632 107 c CB 0.473 42.468 42.510 -0.859 0.000 2.241 107 c HN 0.707 nan 8.230 nan 0.000 0.499 108 V N 1.065 120.818 119.914 -0.269 0.000 2.841 108 V HA 1.109 5.229 4.120 -0.001 0.000 0.310 108 V C -0.116 175.929 176.094 -0.081 0.000 1.090 108 V CA 0.364 62.572 62.300 -0.155 0.000 0.930 108 V CB 1.226 32.992 31.823 -0.096 0.000 1.014 108 V HN 1.410 nan 8.190 nan 0.000 0.425 109 G N 2.147 110.935 108.800 -0.022 0.000 2.452 109 G HA2 0.684 4.644 3.960 -0.001 0.000 0.224 109 G HA3 0.684 4.644 3.960 -0.001 0.000 0.224 109 G C -0.484 174.441 174.900 0.042 0.000 1.208 109 G CA 0.407 45.514 45.100 0.012 0.000 0.946 109 G HN 1.921 nan 8.290 nan 0.000 0.481 110 T N -2.377 112.207 114.554 0.051 0.000 2.883 110 T HA 0.820 5.169 4.350 -0.001 0.000 0.301 110 T C -0.705 174.030 174.700 0.058 0.000 1.158 110 T CA -0.062 62.069 62.100 0.052 0.000 1.007 110 T CB 1.476 70.364 68.868 0.032 0.000 1.186 110 T HN 2.060 nan 8.240 nan 0.000 0.499 111 V N -1.260 118.684 119.914 0.051 0.000 2.789 111 V HA 0.831 4.951 4.120 -0.001 0.000 0.311 111 V C -0.103 176.006 176.094 0.025 0.000 1.073 111 V CA -0.692 61.632 62.300 0.040 0.000 0.921 111 V CB 1.491 33.338 31.823 0.039 0.000 1.009 111 V HN 1.154 nan 8.190 nan 0.000 0.426 112 T N 4.387 118.952 114.554 0.018 0.000 2.781 112 T HA 0.473 4.822 4.350 -0.001 0.000 0.305 112 T C 1.029 175.734 174.700 0.008 0.000 1.001 112 T CA -0.305 61.802 62.100 0.013 0.000 0.950 112 T CB 0.128 69.002 68.868 0.011 0.000 0.955 112 T HN 0.686 nan 8.240 nan 0.000 0.471 113 L N 3.149 124.376 121.223 0.006 0.000 2.127 113 L HA 0.006 4.345 4.340 -0.001 0.000 0.211 113 L C 0.864 177.735 176.870 0.001 0.000 1.089 113 L CA 1.083 55.924 54.840 0.002 0.000 0.757 113 L CB -0.225 41.835 42.059 0.001 0.000 0.899 113 L HN 0.582 nan 8.230 nan 0.000 0.434 122 I N 1.126 121.715 120.570 0.031 0.000 2.752 122 I HA 0.305 4.474 4.170 -0.001 0.000 0.295 122 I C -0.666 175.449 176.117 -0.003 0.000 1.219 122 I CA -0.485 60.828 61.300 0.021 0.000 1.030 122 I CB 2.628 40.669 38.000 0.068 0.000 1.259 122 I HN -0.137 nan 8.210 nan 0.000 0.423 123 T N 1.403 115.936 114.554 -0.035 0.000 2.861 123 T HA 0.660 5.009 4.350 -0.001 0.000 0.287 123 T C -0.838 173.815 174.700 -0.079 0.000 1.003 123 T CA -0.623 61.452 62.100 -0.041 0.000 0.977 123 T CB 1.349 70.198 68.868 -0.031 0.000 0.996 123 T HN 0.553 nan 8.240 nan 0.000 0.448 124 c N 3.249 121.808 118.600 -0.067 0.000 2.456 124 c HA 0.782 5.351 4.570 -0.001 0.000 0.325 124 c C -0.326 173.729 174.090 -0.057 0.000 1.217 124 c CA -0.881 55.395 56.329 -0.089 0.000 1.687 124 c CB 0.830 43.295 42.510 -0.074 0.000 2.270 124 c HN 0.943 nan 8.230 nan 0.000 0.499 125 N N 1.190 119.853 118.700 -0.062 0.000 2.249 125 N HA 0.251 4.991 4.740 -0.001 0.000 0.296 125 N C -0.847 174.641 175.510 -0.037 0.000 1.051 125 N CA -0.510 52.515 53.050 -0.041 0.000 0.815 125 N CB 1.823 40.285 38.487 -0.040 0.000 1.487 125 N HN 0.779 nan 8.380 nan 0.000 0.475 126 E N 1.496 121.681 120.200 -0.024 0.000 2.480 126 E HA 0.070 4.420 4.350 -0.001 0.000 0.258 126 E C -0.084 176.503 176.600 -0.021 0.000 0.984 126 E CA -0.220 56.169 56.400 -0.018 0.000 0.930 126 E CB 0.690 30.384 29.700 -0.010 0.000 0.936 126 E HN 0.193 nan 8.360 nan 0.000 0.466 127 V N 3.752 123.653 119.914 -0.022 0.000 3.546 127 V HA 0.054 4.174 4.120 -0.001 0.000 0.296 127 V C 0.567 176.650 176.094 -0.018 0.000 1.082 127 V CA -0.292 61.993 62.300 -0.024 0.000 1.086 127 V CB 1.225 33.032 31.823 -0.026 0.000 1.174 127 V HN 0.742 nan 8.190 nan 0.000 0.464 128 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 128 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 128 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 128 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481