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 3l71_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.113 45.100 0.021 0.000 0.502 11 R N -0.226 120.289 120.500 0.026 0.000 2.389 11 R HA 0.049 4.389 4.340 -0.000 0.000 0.210 11 R C 1.903 178.218 176.300 0.025 0.000 1.157 11 R CA 0.067 56.185 56.100 0.030 0.000 1.169 11 R CB -0.177 30.140 30.300 0.027 0.000 1.004 11 R HN 0.368 nan 8.270 nan 0.000 0.482 12 L N 0.512 121.748 121.223 0.021 0.000 2.056 12 L HA -0.052 4.288 4.340 -0.000 0.000 0.202 12 L C 1.927 178.809 176.870 0.020 0.000 1.086 12 L CA 1.605 56.454 54.840 0.014 0.000 0.758 12 L CB -0.407 41.656 42.059 0.007 0.000 0.912 12 L HN 0.127 nan 8.230 nan 0.000 0.446 13 M N -1.724 117.893 119.600 0.029 0.000 2.549 13 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 13 M C 1.361 177.700 176.300 0.065 0.000 1.076 13 M CA 1.305 56.632 55.300 0.045 0.000 1.090 13 M CB -1.546 31.081 32.600 0.045 0.000 1.418 13 M HN 0.319 nan 8.290 nan 0.000 0.486 14 D N 1.775 122.210 120.400 0.059 0.000 2.351 14 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 14 D C 1.833 178.158 176.300 0.043 0.000 0.968 14 D CA 0.786 54.832 54.000 0.076 0.000 0.899 14 D CB 0.246 41.088 40.800 0.070 0.000 0.907 14 D HN 0.565 nan 8.370 nan 0.000 0.514 15 R N -0.485 120.031 120.500 0.027 0.000 2.121 15 R HA 0.173 4.513 4.340 -0.000 0.000 0.206 15 R C 2.605 178.936 176.300 0.052 0.000 1.094 15 R CA -0.122 55.980 56.100 0.003 0.000 1.055 15 R CB -0.207 30.098 30.300 0.009 0.000 0.964 15 R HN 0.120 nan 8.270 nan 0.000 0.473 16 I N 1.564 122.188 120.570 0.090 0.000 2.143 16 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 16 I C 2.552 178.858 176.117 0.315 0.000 1.068 16 I CA 1.685 63.102 61.300 0.195 0.000 1.326 16 I CB -0.293 37.784 38.000 0.128 0.000 1.028 16 I HN 0.180 nan 8.210 nan 0.000 0.412 17 R N 0.532 121.144 120.500 0.187 0.000 2.097 17 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 17 R C 2.374 178.714 176.300 0.067 0.000 1.135 17 R CA 1.814 58.040 56.100 0.210 0.000 0.934 17 R CB -0.487 29.952 30.300 0.231 0.000 0.846 17 R HN 0.323 nan 8.270 nan 0.000 0.431 18 K N -0.025 120.148 120.400 -0.379 0.000 2.152 18 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 18 K C 1.916 178.428 176.600 -0.146 0.000 1.048 18 K CA 1.606 57.407 56.287 -0.810 0.000 0.933 18 K CB -0.166 31.832 32.500 -0.836 0.000 0.721 18 K HN 0.261 nan 8.250 nan 0.000 0.447 19 W N 0.359 121.605 121.300 -0.089 0.000 2.408 19 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 19 W C 1.909 178.463 176.519 0.060 0.000 1.190 19 W CA 1.506 58.851 57.345 -0.001 0.000 1.321 19 W CB -0.785 28.686 29.460 0.020 0.000 1.143 19 W HN 0.114 nan 8.180 nan 0.000 0.501 20 Y N 0.035 120.210 120.300 -0.208 0.000 2.128 20 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 20 Y C 2.576 178.271 175.900 -0.341 0.000 1.154 20 Y CA 2.574 60.382 58.100 -0.488 0.000 1.149 20 Y CB -1.526 36.931 38.460 -0.005 0.000 0.976 20 Y HN 0.193 nan 8.280 nan 0.000 0.505 21 Y N 1.202 121.423 120.300 -0.132 0.000 2.139 21 Y HA -0.361 4.189 4.550 -0.000 0.000 0.282 21 Y C 2.156 177.802 175.900 -0.425 0.000 1.179 21 Y CA 2.407 60.410 58.100 -0.163 0.000 1.161 21 Y CB -0.551 38.004 38.460 0.159 0.000 0.970 21 Y HN 0.214 nan 8.280 nan 0.000 0.511 22 N N -0.155 118.400 118.700 -0.241 0.000 2.376 22 N HA -0.041 4.699 4.740 -0.000 0.000 0.177 22 N C 1.873 177.076 175.510 -0.511 0.000 1.024 22 N CA 0.931 53.797 53.050 -0.306 0.000 0.893 22 N CB -0.272 38.148 38.487 -0.111 0.000 0.980 22 N HN 0.498 nan 8.380 nan 0.000 0.439 23 A N 1.441 123.809 122.820 -0.753 0.000 1.873 23 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 23 A C 2.418 179.587 177.584 -0.692 0.000 1.186 23 A CA 1.594 53.148 52.037 -0.804 0.000 0.616 23 A CB -0.746 17.483 19.000 -1.284 0.000 0.823 23 A HN 0.260 nan 8.150 nan 0.000 0.442 24 A N -1.486 120.818 122.820 -0.861 0.000 1.869 24 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 24 A C 2.380 179.673 177.584 -0.485 0.000 1.203 24 A CA 2.578 54.217 52.037 -0.664 0.000 0.638 24 A CB -1.328 17.296 19.000 -0.627 0.000 0.831 24 A HN 2.075 nan 8.150 nan 0.000 0.450 25 G N -2.423 105.979 108.800 -0.663 0.000 2.157 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 25 G C 0.646 175.312 174.900 -0.389 0.000 0.982 25 G CA 0.873 45.654 45.100 -0.531 0.000 0.650 25 G HN 1.274 nan 8.290 nan 0.000 0.527 26 F N 2.005 121.793 119.950 -0.271 0.000 2.407 26 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 26 F C 2.013 177.744 175.800 -0.115 0.000 1.097 26 F CA 0.933 58.863 58.000 -0.116 0.000 1.422 26 F CB -0.761 38.148 39.000 -0.153 0.000 1.067 26 F HN 0.239 nan 8.300 nan 0.000 0.539 27 N N 1.970 120.408 118.700 -0.436 0.000 2.364 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 27 N C 1.119 176.452 175.510 -0.296 0.000 1.022 27 N CA 1.169 54.095 53.050 -0.206 0.000 0.883 27 N CB -0.649 37.690 38.487 -0.246 0.000 0.965 27 N HN 0.460 nan 8.380 nan 0.000 0.438 28 K N -0.626 119.389 120.400 -0.642 0.000 2.439 28 K HA -0.046 4.274 4.320 -0.000 0.000 0.197 28 K C 0.605 176.814 176.600 -0.651 0.000 1.041 28 K CA 0.709 56.304 56.287 -1.154 0.000 0.970 28 K CB -0.101 31.596 32.500 -1.337 0.000 0.773 28 K HN 0.296 nan 8.250 nan 0.000 0.479 29 Y N -0.376 119.786 120.300 -0.230 0.000 2.449 29 Y HA 0.148 4.698 4.550 -0.000 0.000 0.254 29 Y C 1.351 177.229 175.900 -0.037 0.000 1.140 29 Y CA 0.224 58.260 58.100 -0.106 0.000 1.272 29 Y CB 1.079 39.487 38.460 -0.087 0.000 1.114 29 Y HN 0.180 nan 8.280 nan 0.000 0.525 30 G N 0.867 109.738 108.800 0.118 0.000 2.137 30 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 30 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 30 G C -0.216 174.781 174.900 0.162 0.000 1.002 30 G CA -0.096 45.091 45.100 0.145 0.000 0.702 30 G HN 0.228 nan 8.290 nan 0.000 0.515 31 L N 0.708 122.053 121.223 0.204 0.000 2.325 31 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 31 L C 1.105 178.140 176.870 0.275 0.000 1.054 31 L CA -1.166 53.781 54.840 0.179 0.000 0.804 31 L CB 1.067 43.183 42.059 0.096 0.000 1.200 31 L HN 0.037 nan 8.230 nan 0.000 0.436 32 M N 1.679 121.398 119.600 0.199 0.000 2.227 32 M HA 0.214 4.694 4.480 -0.000 0.000 0.316 32 M C 1.241 177.537 176.300 -0.006 0.000 1.144 32 M CA 0.041 55.482 55.300 0.236 0.000 1.121 32 M CB 0.794 33.556 32.600 0.270 0.000 1.440 32 M HN 0.613 nan 8.290 nan 0.000 0.473 33 R N 0.837 121.363 120.500 0.043 0.000 2.094 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 33 R C 0.862 176.955 176.300 -0.344 0.000 1.137 33 R CA 2.378 58.291 56.100 -0.311 0.000 0.943 33 R CB -0.078 30.273 30.300 0.085 0.000 0.850 33 R HN 0.638 nan 8.270 nan 0.000 0.433 34 D N 0.454 120.698 120.400 -0.261 0.000 2.311 34 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 34 D C 1.166 177.352 176.300 -0.190 0.000 0.972 34 D CA 1.043 54.837 54.000 -0.345 0.000 0.887 34 D CB -0.262 40.059 40.800 -0.797 0.000 0.915 34 D HN 0.305 nan 8.370 nan 0.000 0.497 35 D N -0.907 119.441 120.400 -0.086 0.000 2.224 35 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 35 D C 1.965 178.185 176.300 -0.133 0.000 0.965 35 D CA 1.117 55.108 54.000 -0.014 0.000 0.852 35 D CB -0.297 40.507 40.800 0.006 0.000 0.947 35 D HN 0.331 nan 8.370 nan 0.000 0.494 36 T N -1.822 112.574 114.554 -0.263 0.000 3.129 36 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 36 T C 1.052 175.657 174.700 -0.159 0.000 1.117 36 T CA -0.261 61.679 62.100 -0.268 0.000 1.034 36 T CB -0.214 68.368 68.868 -0.477 0.000 0.968 36 T HN -0.025 nan 8.240 nan 0.000 0.526 37 L N 2.430 123.578 121.223 -0.125 0.000 2.453 37 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 37 L C 0.415 177.290 176.870 0.009 0.000 1.182 37 L CA -0.919 53.887 54.840 -0.056 0.000 0.858 37 L CB 0.157 42.172 42.059 -0.073 0.000 1.120 37 L HN 0.314 nan 8.230 nan 0.000 0.474 38 Y N 3.319 123.581 120.300 -0.063 0.000 2.496 38 Y HA -0.011 4.539 4.550 -0.000 0.000 0.334 38 Y C 0.501 176.380 175.900 -0.034 0.000 1.080 38 Y CA -0.705 57.366 58.100 -0.048 0.000 1.355 38 Y CB 0.217 38.655 38.460 -0.037 0.000 1.193 38 Y HN 0.513 nan 8.280 nan 0.000 0.523 39 E N 5.850 125.713 120.200 -0.561 0.000 2.053 39 E HA -0.018 4.332 4.350 -0.000 0.000 0.297 39 E C -0.186 175.963 176.600 -0.751 0.000 1.173 39 E CA -0.180 55.906 56.400 -0.522 0.000 1.219 39 E CB -0.403 29.134 29.700 -0.271 0.000 1.103 39 E HN 0.690 nan 8.360 nan 0.000 0.476 40 D N 0.212 120.188 120.400 -0.706 0.000 2.315 40 D HA -0.048 4.592 4.640 -0.000 0.000 0.275 40 D C 0.707 176.879 176.300 -0.213 0.000 1.218 40 D CA -0.313 53.421 54.000 -0.443 0.000 1.040 40 D CB 0.448 41.136 40.800 -0.186 0.000 1.123 40 D HN -0.138 nan 8.370 nan 0.000 0.541 41 D N -0.988 119.348 120.400 -0.107 0.000 2.097 41 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 41 D C 1.508 177.778 176.300 -0.050 0.000 0.984 41 D CA 1.045 55.007 54.000 -0.063 0.000 0.826 41 D CB -0.318 40.465 40.800 -0.029 0.000 0.973 41 D HN 0.346 nan 8.370 nan 0.000 0.460 42 D N 0.169 120.545 120.400 -0.040 0.000 2.084 42 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 42 D C 2.323 178.606 176.300 -0.028 0.000 0.990 42 D CA 0.485 54.472 54.000 -0.021 0.000 0.826 42 D CB -0.446 40.348 40.800 -0.009 0.000 0.971 42 D HN 0.038 nan 8.370 nan 0.000 0.453 43 V N 1.448 121.328 119.914 -0.057 0.000 2.392 43 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 43 V C 2.352 178.416 176.094 -0.049 0.000 1.059 43 V CA 1.485 63.750 62.300 -0.059 0.000 1.051 43 V CB -0.357 31.405 31.823 -0.103 0.000 0.658 43 V HN 0.211 nan 8.190 nan 0.000 0.455 44 K N -0.215 120.145 120.400 -0.066 0.000 2.057 44 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 44 K C 2.215 178.803 176.600 -0.021 0.000 1.050 44 K CA 1.593 57.852 56.287 -0.046 0.000 0.935 44 K CB -0.143 32.322 32.500 -0.058 0.000 0.715 44 K HN 0.423 nan 8.250 nan 0.000 0.439 45 E N 1.323 121.512 120.200 -0.017 0.000 2.051 45 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 45 E C 1.793 178.399 176.600 0.010 0.000 0.991 45 E CA 1.535 57.932 56.400 -0.004 0.000 0.799 45 E CB -0.235 29.466 29.700 0.002 0.000 0.748 45 E HN 0.235 nan 8.360 nan 0.000 0.449 46 A N 0.883 123.715 122.820 0.020 0.000 1.884 46 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 46 A C 2.383 179.950 177.584 -0.028 0.000 1.197 46 A CA 1.900 53.960 52.037 0.038 0.000 0.637 46 A CB -1.078 17.950 19.000 0.047 0.000 0.827 46 A HN 0.375 nan 8.150 nan 0.000 0.450 47 L N -0.968 120.252 121.223 -0.006 0.000 2.127 47 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 47 L C 2.446 179.314 176.870 -0.002 0.000 1.089 47 L CA 1.784 56.644 54.840 0.032 0.000 0.757 47 L CB -0.441 41.680 42.059 0.103 0.000 0.899 47 L HN 0.406 nan 8.230 nan 0.000 0.434 48 K N -0.176 120.202 120.400 -0.037 0.000 2.288 48 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 48 K C 2.043 178.590 176.600 -0.089 0.000 1.048 48 K CA 0.810 57.044 56.287 -0.087 0.000 0.956 48 K CB -0.005 32.460 32.500 -0.059 0.000 0.746 48 K HN 0.331 nan 8.250 nan 0.000 0.461 49 R N 0.469 120.933 120.500 -0.060 0.000 2.246 49 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 49 R C 0.450 176.678 176.300 -0.120 0.000 0.984 49 R CA -0.067 56.030 56.100 -0.004 0.000 1.015 49 R CB -0.056 30.353 30.300 0.182 0.000 0.930 49 R HN 0.068 nan 8.270 nan 0.000 0.475 50 L N 2.617 123.654 121.223 -0.310 0.000 2.506 50 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 50 L C -1.978 174.834 176.870 -0.096 0.000 1.228 50 L CA -1.481 53.159 54.840 -0.333 0.000 0.850 50 L CB 0.008 41.966 42.059 -0.169 0.000 1.110 50 L HN -0.210 nan 8.230 nan 0.000 0.496 51 P HA 0.017 nan 4.420 nan 0.000 0.272 51 P C 0.327 177.637 177.300 0.016 0.000 1.223 51 P CA -0.302 62.810 63.100 0.020 0.000 0.784 51 P CB 0.745 32.481 31.700 0.059 0.000 0.923 52 E N 2.552 122.756 120.200 0.005 0.000 2.068 52 E HA -0.344 4.006 4.350 -0.000 0.000 0.207 52 E C 1.304 177.941 176.600 0.061 0.000 1.032 52 E CA 2.487 58.901 56.400 0.023 0.000 0.839 52 E CB -0.451 29.250 29.700 0.002 0.000 0.758 52 E HN 0.564 nan 8.360 nan 0.000 0.457 53 D N 0.700 121.117 120.400 0.028 0.000 2.104 53 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 53 D C 2.181 178.473 176.300 -0.013 0.000 0.994 53 D CA 1.601 55.608 54.000 0.010 0.000 0.830 53 D CB -0.771 40.030 40.800 0.002 0.000 0.959 53 D HN 0.423 nan 8.370 nan 0.000 0.452 54 L N -1.143 120.065 121.223 -0.026 0.000 2.017 54 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 54 L C 2.701 179.468 176.870 -0.172 0.000 1.073 54 L CA 1.448 56.215 54.840 -0.121 0.000 0.745 54 L CB -0.686 41.303 42.059 -0.117 0.000 0.894 54 L HN 0.043 nan 8.230 nan 0.000 0.432 55 Y N 1.534 121.727 120.300 -0.179 0.000 2.097 55 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 55 Y C 2.587 178.420 175.900 -0.111 0.000 1.152 55 Y CA 1.863 59.871 58.100 -0.154 0.000 1.136 55 Y CB -0.220 38.175 38.460 -0.108 0.000 0.975 55 Y HN 0.232 nan 8.280 nan 0.000 0.498 56 N N 0.470 119.191 118.700 0.035 0.000 2.223 56 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 56 N C 1.636 177.107 175.510 -0.065 0.000 1.016 56 N CA 1.642 54.682 53.050 -0.016 0.000 0.863 56 N CB -0.292 38.222 38.487 0.045 0.000 0.983 56 N HN 0.589 nan 8.380 nan 0.000 0.429 57 E N 0.611 120.760 120.200 -0.086 0.000 2.072 57 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 57 E C 2.071 178.620 176.600 -0.085 0.000 0.985 57 E CA 0.518 56.886 56.400 -0.053 0.000 0.801 57 E CB 0.030 29.680 29.700 -0.083 0.000 0.750 57 E HN 0.245 nan 8.360 nan 0.000 0.452 58 R N 0.432 120.780 120.500 -0.254 0.000 2.081 58 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 58 R C 2.296 178.466 176.300 -0.216 0.000 1.131 58 R CA 1.565 57.492 56.100 -0.288 0.000 0.960 58 R CB -0.145 29.891 30.300 -0.440 0.000 0.856 58 R HN 0.130 nan 8.270 nan 0.000 0.436 59 M N -0.146 119.285 119.600 -0.281 0.000 2.080 59 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 59 M C 1.828 178.087 176.300 -0.068 0.000 1.068 59 M CA 1.724 56.894 55.300 -0.217 0.000 1.109 59 M CB -0.505 31.954 32.600 -0.235 0.000 1.342 59 M HN 0.241 nan 8.290 nan 0.000 0.405 60 F N 0.306 120.181 119.950 -0.125 0.000 2.134 60 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 60 F C 2.203 177.971 175.800 -0.053 0.000 1.097 60 F CA 1.685 59.642 58.000 -0.072 0.000 1.264 60 F CB -0.394 38.574 39.000 -0.053 0.000 1.001 60 F HN 0.058 nan 8.300 nan 0.000 0.479 61 R N 0.329 120.773 120.500 -0.093 0.000 2.083 61 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 61 R C 2.323 178.501 176.300 -0.203 0.000 1.137 61 R CA 2.161 58.171 56.100 -0.151 0.000 0.951 61 R CB -0.707 29.583 30.300 -0.016 0.000 0.851 61 R HN 0.377 nan 8.270 nan 0.000 0.434 62 I N 0.669 121.140 120.570 -0.166 0.000 2.202 62 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 62 I C 2.642 178.649 176.117 -0.183 0.000 1.091 62 I CA 1.204 62.410 61.300 -0.157 0.000 1.368 62 I CB -0.325 37.593 38.000 -0.136 0.000 1.058 62 I HN 0.161 nan 8.210 nan 0.000 0.410 63 K N 1.085 121.365 120.400 -0.200 0.000 2.063 63 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 63 K C 2.440 178.897 176.600 -0.240 0.000 1.048 63 K CA 1.389 57.566 56.287 -0.184 0.000 0.928 63 K CB -0.102 32.315 32.500 -0.138 0.000 0.713 63 K HN 0.110 nan 8.250 nan 0.000 0.442 64 R N 0.224 120.478 120.500 -0.411 0.000 2.073 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 64 R C 2.195 178.391 176.300 -0.172 0.000 1.134 64 R CA 1.507 57.367 56.100 -0.401 0.000 0.952 64 R CB -0.444 29.468 30.300 -0.647 0.000 0.850 64 R HN 0.331 nan 8.270 nan 0.000 0.433 65 A N 1.254 123.994 122.820 -0.133 0.000 1.883 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 65 A C 2.339 179.878 177.584 -0.075 0.000 1.186 65 A CA 1.350 53.369 52.037 -0.031 0.000 0.624 65 A CB -0.654 18.278 19.000 -0.114 0.000 0.822 65 A HN 0.323 nan 8.150 nan 0.000 0.444 66 L N -0.770 120.376 121.223 -0.128 0.000 2.083 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 66 L C 2.377 179.195 176.870 -0.087 0.000 1.083 66 L CA 1.847 56.614 54.840 -0.121 0.000 0.752 66 L CB -0.637 41.355 42.059 -0.112 0.000 0.899 66 L HN 0.495 nan 8.230 nan 0.000 0.433 67 D N 0.112 120.466 120.400 -0.077 0.000 2.144 67 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 67 D C 2.326 178.607 176.300 -0.031 0.000 0.978 67 D CA 0.954 54.920 54.000 -0.056 0.000 0.833 67 D CB 0.085 40.849 40.800 -0.059 0.000 0.961 67 D HN 0.179 nan 8.370 nan 0.000 0.470 68 L N -0.243 120.985 121.223 0.008 0.000 2.056 68 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 68 L C 2.552 179.461 176.870 0.066 0.000 1.078 68 L CA 1.152 56.028 54.840 0.059 0.000 0.749 68 L CB -0.579 41.567 42.059 0.144 0.000 0.901 68 L HN 0.107 nan 8.230 nan 0.000 0.433 69 S N 0.533 116.275 115.700 0.070 0.000 2.382 69 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 69 S C 1.938 176.391 174.600 -0.245 0.000 1.027 69 S CA 1.600 59.780 58.200 -0.033 0.000 0.991 69 S CB -0.248 62.877 63.200 -0.124 0.000 0.823 69 S HN 0.412 nan 8.310 nan 0.000 0.469 70 L N -0.014 121.094 121.223 -0.192 0.000 2.217 70 L HA 0.271 4.611 4.340 -0.000 0.000 0.211 70 L C 1.888 178.612 176.870 -0.244 0.000 1.107 70 L CA 1.603 56.306 54.840 -0.228 0.000 0.783 70 L CB -0.516 41.475 42.059 -0.112 0.000 0.919 70 L HN 0.042 nan 8.230 nan 0.000 0.442 71 K N -1.589 118.726 120.400 -0.143 0.000 2.365 71 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 71 K C -0.267 176.360 176.600 0.045 0.000 1.042 71 K CA 0.409 56.676 56.287 -0.033 0.000 0.987 71 K CB -0.065 32.436 32.500 0.002 0.000 0.779 71 K HN 0.370 nan 8.250 nan 0.000 0.484 72 H N 0.543 119.635 119.070 0.036 0.000 2.889 72 H HA -0.130 4.426 4.556 -0.000 0.000 0.324 72 H C -0.518 174.818 175.328 0.013 0.000 1.274 72 H CA 0.564 56.632 56.048 0.032 0.000 1.176 72 H CB -1.052 28.721 29.762 0.019 0.000 1.479 72 H HN 0.192 nan 8.280 nan 0.000 0.438 73 R N -0.080 120.461 120.500 0.067 0.000 2.885 73 R HA 0.769 5.109 4.340 -0.000 0.000 0.260 73 R C 0.879 177.122 176.300 -0.094 0.000 1.107 73 R CA -0.533 55.574 56.100 0.011 0.000 0.978 73 R CB 2.231 32.542 30.300 0.018 0.000 1.227 73 R HN 0.258 nan 8.270 nan 0.000 0.473 74 I N -2.579 117.915 120.570 -0.127 0.000 3.467 74 I HA 0.517 4.687 4.170 -0.000 0.000 0.314 74 I C -0.683 175.396 176.117 -0.063 0.000 1.177 74 I CA -1.316 59.811 61.300 -0.289 0.000 0.943 74 I CB 1.417 39.156 38.000 -0.435 0.000 1.338 74 I HN 0.214 nan 8.210 nan 0.000 0.482 75 L N 1.296 122.517 121.223 -0.004 0.000 2.439 75 L HA 0.469 4.809 4.340 -0.000 0.000 0.261 75 L C -2.240 174.872 176.870 0.402 0.000 1.153 75 L CA -1.542 53.413 54.840 0.193 0.000 0.808 75 L CB 0.438 42.637 42.059 0.233 0.000 1.126 75 L HN 0.338 nan 8.230 nan 0.000 0.460 76 P HA -0.010 nan 4.420 nan 0.000 0.269 76 P C 0.127 177.277 177.300 -0.250 0.000 1.209 76 P CA -0.185 62.934 63.100 0.032 0.000 0.776 76 P CB 0.528 32.218 31.700 -0.017 0.000 0.876 77 K N 2.453 122.449 120.400 -0.673 0.000 2.189 77 K HA -0.282 4.038 4.320 -0.000 0.000 0.207 77 K C 1.042 177.051 176.600 -0.984 0.000 1.046 77 K CA 1.956 57.271 56.287 -1.620 0.000 0.928 77 K CB -0.014 31.829 32.500 -1.094 0.000 0.720 77 K HN 0.404 nan 8.250 nan 0.000 0.458 78 E N 0.406 120.336 120.200 -0.449 0.000 2.077 78 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 78 E C 1.863 178.407 176.600 -0.093 0.000 0.989 78 E CA 1.298 57.568 56.400 -0.217 0.000 0.800 78 E CB -0.033 29.596 29.700 -0.119 0.000 0.746 78 E HN 0.397 nan 8.360 nan 0.000 0.452 79 Q N -0.481 119.309 119.800 -0.016 0.000 2.482 79 Q HA -0.042 4.298 4.340 -0.000 0.000 0.209 79 Q C -0.462 175.719 176.000 0.301 0.000 0.961 79 Q CA -0.099 55.787 55.803 0.138 0.000 0.945 79 Q CB 0.172 29.003 28.738 0.156 0.000 1.012 79 Q HN 0.237 nan 8.270 nan 0.000 0.515 80 W N 1.044 122.356 121.300 0.020 0.000 2.223 80 W HA 0.072 4.732 4.660 -0.000 0.000 0.334 80 W C 0.212 176.774 176.519 0.072 0.000 1.334 80 W CA -1.291 56.072 57.345 0.030 0.000 1.246 80 W CB -0.156 29.306 29.460 0.004 0.000 1.184 80 W HN -0.262 nan 8.180 nan 0.000 0.563 81 V N 4.884 124.990 119.914 0.321 0.000 2.599 81 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 81 V C 0.644 176.926 176.094 0.314 0.000 1.034 81 V CA -0.351 62.117 62.300 0.281 0.000 1.115 81 V CB -0.221 31.787 31.823 0.308 0.000 0.934 81 V HN 0.308 nan 8.190 nan 0.000 0.485 82 K N 3.951 124.478 120.400 0.211 0.000 2.201 82 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 82 K C 0.637 177.245 176.600 0.014 0.000 1.027 82 K CA -0.506 55.877 56.287 0.160 0.000 0.909 82 K CB 0.947 33.510 32.500 0.106 0.000 1.062 82 K HN 0.640 nan 8.250 nan 0.000 0.465 83 Y N 3.656 123.793 120.300 -0.272 0.000 2.062 83 Y HA -0.367 4.183 4.550 -0.000 0.000 0.273 83 Y C 1.950 177.608 175.900 -0.404 0.000 1.206 83 Y CA 2.399 60.026 58.100 -0.789 0.000 1.125 83 Y CB 0.135 38.266 38.460 -0.549 0.000 0.951 83 Y HN 0.696 nan 8.280 nan 0.000 0.501 84 E N 0.119 120.204 120.200 -0.191 0.000 2.482 84 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 84 E C 0.835 177.350 176.600 -0.142 0.000 1.047 84 E CA 1.267 57.549 56.400 -0.196 0.000 0.869 84 E CB -0.416 29.283 29.700 -0.000 0.000 0.836 84 E HN 0.752 nan 8.360 nan 0.000 0.520 85 E N 1.089 121.233 120.200 -0.093 0.000 2.501 85 E HA 0.042 4.392 4.350 -0.000 0.000 0.200 85 E C -0.154 176.447 176.600 0.001 0.000 1.016 85 E CA -0.258 56.129 56.400 -0.022 0.000 0.921 85 E CB 0.353 30.070 29.700 0.029 0.000 1.034 85 E HN 0.131 nan 8.360 nan 0.000 0.468 86 D N 2.260 122.626 120.400 -0.056 0.000 2.343 86 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 86 D C -0.467 175.852 176.300 0.033 0.000 1.187 86 D CA -0.070 53.954 54.000 0.040 0.000 0.875 86 D CB 0.684 41.519 40.800 0.058 0.000 1.136 86 D HN -0.244 nan 8.370 nan 0.000 0.469 87 K N 5.796 126.259 120.400 0.105 0.000 2.310 87 K HA 0.218 4.538 4.320 -0.000 0.000 0.290 87 K C -1.950 174.701 176.600 0.085 0.000 1.077 87 K CA -1.969 54.388 56.287 0.116 0.000 0.922 87 K CB 0.955 33.567 32.500 0.187 0.000 1.057 87 K HN 0.368 nan 8.250 nan 0.000 0.479 88 P HA 0.023 nan 4.420 nan 0.000 0.218 88 P C 0.397 177.654 177.300 -0.071 0.000 1.793 88 P CA -0.337 62.714 63.100 -0.081 0.000 0.941 88 P CB -0.408 31.267 31.700 -0.042 0.000 1.919 89 Y N -0.282 120.054 120.300 0.060 0.000 2.384 89 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 89 Y C 1.448 177.418 175.900 0.117 0.000 1.152 89 Y CA 0.867 59.017 58.100 0.083 0.000 1.258 89 Y CB -1.047 37.441 38.460 0.047 0.000 0.979 89 Y HN 0.068 nan 8.280 nan 0.000 0.549 90 L N 0.140 121.179 121.223 -0.306 0.000 2.537 90 L HA 0.192 4.532 4.340 -0.000 0.000 0.224 90 L C 2.265 179.172 176.870 0.061 0.000 1.065 90 L CA 0.910 55.726 54.840 -0.041 0.000 0.860 90 L CB -0.529 41.410 42.059 -0.201 0.000 1.086 90 L HN 0.250 nan 8.230 nan 0.000 0.482 91 E N 0.114 120.289 120.200 -0.040 0.000 2.169 91 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 91 E C -0.775 175.856 176.600 0.053 0.000 1.016 91 E CA 1.893 58.293 56.400 -0.001 0.000 0.817 91 E CB -0.556 29.128 29.700 -0.027 0.000 0.736 91 E HN 0.398 nan 8.360 nan 0.000 0.462 92 P HA -0.146 nan 4.420 nan 0.000 0.214 92 P C 0.606 177.911 177.300 0.007 0.000 1.162 92 P CA 1.332 64.441 63.100 0.016 0.000 0.879 92 P CB -0.130 31.548 31.700 -0.036 0.000 0.786 93 Y N -0.953 119.355 120.300 0.014 0.000 2.145 93 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 93 Y C 2.284 178.187 175.900 0.005 0.000 1.145 93 Y CA 0.746 58.856 58.100 0.017 0.000 1.148 93 Y CB -1.540 36.941 38.460 0.036 0.000 0.981 93 Y HN -0.152 nan 8.280 nan 0.000 0.507 94 L N 0.778 122.111 121.223 0.183 0.000 2.079 94 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 94 L C 1.940 178.840 176.870 0.051 0.000 1.081 94 L CA 1.790 56.681 54.840 0.084 0.000 0.752 94 L CB -0.637 41.448 42.059 0.043 0.000 0.896 94 L HN 0.092 nan 8.230 nan 0.000 0.433 95 K N -0.757 119.668 120.400 0.042 0.000 2.057 95 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 95 K C 2.025 178.633 176.600 0.014 0.000 1.050 95 K CA 1.421 57.720 56.287 0.019 0.000 0.935 95 K CB -0.075 32.429 32.500 0.007 0.000 0.715 95 K HN 0.299 nan 8.250 nan 0.000 0.439 96 E N 1.135 121.341 120.200 0.011 0.000 2.047 96 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 96 E C 1.836 178.446 176.600 0.016 0.000 0.987 96 E CA 1.036 57.437 56.400 0.001 0.000 0.799 96 E CB -0.200 29.488 29.700 -0.019 0.000 0.752 96 E HN -0.039 nan 8.360 nan 0.000 0.449 97 V N 0.969 120.904 119.914 0.035 0.000 2.324 97 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 97 V C 2.419 178.525 176.094 0.020 0.000 1.060 97 V CA 2.040 64.359 62.300 0.031 0.000 1.042 97 V CB -0.478 31.370 31.823 0.042 0.000 0.650 97 V HN 0.348 nan 8.190 nan 0.000 0.450 98 I N -0.757 119.825 120.570 0.020 0.000 2.315 98 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 98 I C 2.700 178.827 176.117 0.017 0.000 1.117 98 I CA 1.357 62.667 61.300 0.017 0.000 1.404 98 I CB -0.441 37.569 38.000 0.017 0.000 1.071 98 I HN 0.251 nan 8.210 nan 0.000 0.419 99 R N 0.864 121.373 120.500 0.015 0.000 2.062 99 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 99 R C 2.172 178.481 176.300 0.015 0.000 1.136 99 R CA 1.358 57.467 56.100 0.015 0.000 0.948 99 R CB -0.423 29.883 30.300 0.010 0.000 0.845 99 R HN 0.406 nan 8.270 nan 0.000 0.430 100 E N 0.485 120.690 120.200 0.008 0.000 2.065 100 E HA -0.269 4.081 4.350 -0.000 0.000 0.201 100 E C 2.169 178.773 176.600 0.006 0.000 1.016 100 E CA 1.303 57.703 56.400 -0.000 0.000 0.818 100 E CB -0.161 29.535 29.700 -0.006 0.000 0.749 100 E HN 0.228 nan 8.360 nan 0.000 0.453 101 R N 0.729 121.236 120.500 0.011 0.000 2.080 101 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 101 R C 2.482 178.799 176.300 0.028 0.000 1.137 101 R CA 1.287 57.397 56.100 0.016 0.000 0.943 101 R CB -0.311 29.999 30.300 0.015 0.000 0.846 101 R HN 0.176 nan 8.270 nan 0.000 0.431 102 L N 0.508 121.750 121.223 0.030 0.000 2.127 102 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 102 L C 2.618 179.524 176.870 0.059 0.000 1.089 102 L CA 1.492 56.355 54.840 0.040 0.000 0.757 102 L CB -0.548 41.532 42.059 0.034 0.000 0.899 102 L HN 0.434 nan 8.230 nan 0.000 0.434 103 E N 0.690 120.925 120.200 0.058 0.000 2.017 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 103 E C 2.361 179.039 176.600 0.130 0.000 0.997 103 E CA 1.190 57.644 56.400 0.090 0.000 0.804 103 E CB 0.062 29.794 29.700 0.054 0.000 0.757 103 E HN 0.381 nan 8.360 nan 0.000 0.448 104 R N 0.452 120.997 120.500 0.074 0.000 2.080 104 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 104 R C 2.500 178.877 176.300 0.128 0.000 1.137 104 R CA 1.893 58.043 56.100 0.082 0.000 0.943 104 R CB -0.420 29.893 30.300 0.022 0.000 0.846 104 R HN 0.341 nan 8.270 nan 0.000 0.431 105 E N 0.538 120.790 120.200 0.087 0.000 2.065 105 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 105 E C 2.115 178.774 176.600 0.097 0.000 1.016 105 E CA 1.492 57.939 56.400 0.078 0.000 0.818 105 E CB -0.220 29.512 29.700 0.053 0.000 0.749 105 E HN 0.402 nan 8.360 nan 0.000 0.453 106 A N 1.601 124.485 122.820 0.107 0.000 1.883 106 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 106 A C 1.947 179.606 177.584 0.124 0.000 1.186 106 A CA 1.288 53.384 52.037 0.097 0.000 0.624 106 A CB -1.042 18.015 19.000 0.095 0.000 0.822 106 A HN 0.555 nan 8.150 nan 0.000 0.444 107 W N 1.369 122.670 121.300 0.002 0.000 2.358 107 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 107 W C 1.359 177.879 176.519 0.001 0.000 1.208 107 W CA 1.827 59.173 57.345 0.001 0.000 1.274 107 W CB -0.458 29.002 29.460 0.001 0.000 1.138 107 W HN 0.404 nan 8.180 nan 0.000 0.515 108 N N 0.668 119.545 118.700 0.295 0.000 2.453 108 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 108 N C 1.538 177.095 175.510 0.079 0.000 1.041 108 N CA 1.131 54.294 53.050 0.187 0.000 0.900 108 N CB -0.229 38.341 38.487 0.137 0.000 0.961 108 N HN 0.359 nan 8.380 nan 0.000 0.443 109 K N 1.008 121.433 120.400 0.043 0.000 2.044 109 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 109 K C 1.151 177.725 176.600 -0.042 0.000 1.045 109 K CA 0.165 56.454 56.287 0.003 0.000 0.951 109 K CB 0.096 32.597 32.500 0.001 0.000 0.738 109 K HN 0.099 nan 8.250 nan 0.000 0.443 110 K N 0.000 120.341 120.400 -0.098 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 110 K CB 0.000 32.282 32.500 -0.364 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543