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 3h1h_1_F 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 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 R N 0.047 120.554 120.500 0.012 0.000 2.791 11 R HA 0.245 4.585 4.340 0.000 0.000 0.357 11 R C 1.540 177.849 176.300 0.015 0.000 1.173 11 R CA -0.449 55.661 56.100 0.018 0.000 1.060 11 R CB 0.372 30.684 30.300 0.020 0.000 1.406 11 R HN 0.323 nan 8.270 nan 0.000 0.580 12 L N 0.637 121.865 121.223 0.009 0.000 1.970 12 L HA -0.186 4.154 4.340 0.000 0.000 0.212 12 L C 1.914 178.794 176.870 0.016 0.000 1.071 12 L CA 1.955 56.797 54.840 0.003 0.000 0.751 12 L CB -0.167 41.890 42.059 -0.003 0.000 0.889 12 L HN 0.253 nan 8.230 nan 0.000 0.432 13 M N -0.867 118.749 119.600 0.026 0.000 2.143 13 M HA -0.274 4.206 4.480 0.000 0.000 0.258 13 M C 2.082 178.418 176.300 0.060 0.000 1.071 13 M CA 2.078 57.404 55.300 0.044 0.000 1.088 13 M CB -1.441 31.187 32.600 0.047 0.000 1.360 13 M HN 0.424 nan 8.290 nan 0.000 0.404 14 D N -0.380 120.051 120.400 0.052 0.000 2.183 14 D HA -0.085 4.555 4.640 0.000 0.000 0.203 14 D C 2.132 178.434 176.300 0.004 0.000 0.969 14 D CA 0.949 54.981 54.000 0.052 0.000 0.842 14 D CB 0.191 41.028 40.800 0.061 0.000 0.957 14 D HN 0.226 nan 8.370 nan 0.000 0.484 15 R N -0.155 120.353 120.500 0.013 0.000 2.066 15 R HA -0.052 4.288 4.340 0.000 0.000 0.232 15 R C 2.441 178.777 176.300 0.061 0.000 1.131 15 R CA 1.045 57.152 56.100 0.012 0.000 0.955 15 R CB -0.323 29.977 30.300 0.001 0.000 0.851 15 R HN 0.316 nan 8.270 nan 0.000 0.432 16 I N 0.580 121.198 120.570 0.080 0.000 2.099 16 I HA -0.339 3.831 4.170 0.000 0.000 0.239 16 I C 2.607 178.891 176.117 0.278 0.000 1.066 16 I CA 1.450 62.858 61.300 0.180 0.000 1.324 16 I CB -0.348 37.722 38.000 0.117 0.000 1.037 16 I HN 0.173 nan 8.210 nan 0.000 0.401 17 R N 0.803 121.401 120.500 0.164 0.000 2.094 17 R HA -0.258 4.082 4.340 0.000 0.000 0.239 17 R C 2.336 178.629 176.300 -0.012 0.000 1.137 17 R CA 1.740 57.946 56.100 0.175 0.000 0.943 17 R CB -0.689 29.729 30.300 0.195 0.000 0.850 17 R HN 0.379 nan 8.270 nan 0.000 0.433 18 K N 0.001 120.152 120.400 -0.416 0.000 2.103 18 K HA -0.221 4.099 4.320 0.000 0.000 0.207 18 K C 1.993 178.504 176.600 -0.148 0.000 1.048 18 K CA 1.661 57.487 56.287 -0.769 0.000 0.930 18 K CB -0.242 31.849 32.500 -0.682 0.000 0.716 18 K HN 0.220 nan 8.250 nan 0.000 0.444 19 W N 0.498 121.732 121.300 -0.110 0.000 2.380 19 W HA -0.263 4.397 4.660 0.000 0.000 0.317 19 W C 1.973 178.508 176.519 0.027 0.000 1.196 19 W CA 1.739 59.072 57.345 -0.020 0.000 1.307 19 W CB -0.838 28.627 29.460 0.009 0.000 1.157 19 W HN 0.149 nan 8.180 nan 0.000 0.483 20 Y N -0.032 120.202 120.300 -0.110 0.000 2.165 20 Y HA -0.337 4.213 4.550 0.000 0.000 0.286 20 Y C 2.521 178.232 175.900 -0.315 0.000 1.155 20 Y CA 2.431 60.299 58.100 -0.387 0.000 1.164 20 Y CB -1.526 36.943 38.460 0.016 0.000 0.978 20 Y HN 0.220 nan 8.280 nan 0.000 0.513 21 Y N 0.938 121.096 120.300 -0.237 0.000 2.151 21 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 21 Y C 2.210 177.808 175.900 -0.504 0.000 1.166 21 Y CA 2.291 60.227 58.100 -0.274 0.000 1.163 21 Y CB -0.492 38.028 38.460 0.100 0.000 0.974 21 Y HN 0.173 nan 8.280 nan 0.000 0.511 22 N N -0.055 118.499 118.700 -0.243 0.000 2.354 22 N HA -0.058 4.682 4.740 0.000 0.000 0.179 22 N C 1.893 177.079 175.510 -0.539 0.000 1.021 22 N CA 0.969 53.841 53.050 -0.296 0.000 0.887 22 N CB -0.279 38.139 38.487 -0.114 0.000 0.974 22 N HN 0.496 nan 8.380 nan 0.000 0.437 23 A N 1.325 123.671 122.820 -0.790 0.000 1.898 23 A HA 0.037 4.357 4.320 0.000 0.000 0.216 23 A C 2.399 179.540 177.584 -0.739 0.000 1.181 23 A CA 1.705 53.226 52.037 -0.860 0.000 0.620 23 A CB -0.714 17.467 19.000 -1.365 0.000 0.819 23 A HN 0.279 nan 8.150 nan 0.000 0.442 24 A N -1.480 120.776 122.820 -0.941 0.000 1.865 24 A HA 0.239 4.559 4.320 0.000 0.000 0.217 24 A C 2.280 179.508 177.584 -0.593 0.000 1.191 24 A CA 2.242 53.819 52.037 -0.766 0.000 0.623 24 A CB -1.306 17.182 19.000 -0.853 0.000 0.826 24 A HN 2.065 nan 8.150 nan 0.000 0.444 25 G N -1.966 106.363 108.800 -0.784 0.000 2.136 25 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 25 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 25 G C 0.451 175.079 174.900 -0.453 0.000 0.989 25 G CA 0.722 45.450 45.100 -0.619 0.000 0.682 25 G HN 1.261 nan 8.290 nan 0.000 0.522 26 F N 1.202 120.966 119.950 -0.310 0.000 2.748 26 F HA 0.140 4.667 4.527 0.000 0.000 0.299 26 F C 1.746 177.460 175.800 -0.143 0.000 1.154 26 F CA 0.303 58.217 58.000 -0.144 0.000 1.446 26 F CB -0.639 38.264 39.000 -0.162 0.000 1.112 26 F HN 0.236 nan 8.300 nan 0.000 0.584 27 N N 1.702 120.264 118.700 -0.230 0.000 2.494 27 N HA -0.130 4.610 4.740 0.000 0.000 0.182 27 N C 1.075 176.420 175.510 -0.275 0.000 1.076 27 N CA 0.648 53.654 53.050 -0.072 0.000 0.908 27 N CB -0.501 37.948 38.487 -0.063 0.000 0.967 27 N HN 0.417 nan 8.380 nan 0.000 0.449 28 K N -0.363 119.650 120.400 -0.645 0.000 2.365 28 K HA -0.020 4.300 4.320 0.000 0.000 0.199 28 K C 0.679 176.890 176.600 -0.649 0.000 1.045 28 K CA 0.662 56.228 56.287 -1.203 0.000 0.962 28 K CB -0.093 31.538 32.500 -1.447 0.000 0.759 28 K HN 0.260 nan 8.250 nan 0.000 0.469 29 Y N -0.276 119.877 120.300 -0.246 0.000 2.482 29 Y HA 0.079 4.629 4.550 0.000 0.000 0.270 29 Y C 1.521 177.386 175.900 -0.060 0.000 1.152 29 Y CA 0.382 58.407 58.100 -0.125 0.000 1.292 29 Y CB 0.988 39.386 38.460 -0.103 0.000 1.070 29 Y HN 0.236 nan 8.280 nan 0.000 0.528 30 G N 0.364 109.225 108.800 0.102 0.000 2.175 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 30 G C 0.049 175.027 174.900 0.131 0.000 0.982 30 G CA -0.101 45.073 45.100 0.123 0.000 0.641 30 G HN 0.189 nan 8.290 nan 0.000 0.527 31 L N 0.778 122.092 121.223 0.153 0.000 2.439 31 L HA 0.647 4.987 4.340 0.000 0.000 0.261 31 L C 1.211 178.190 176.870 0.182 0.000 1.153 31 L CA -0.479 54.427 54.840 0.110 0.000 0.808 31 L CB 0.711 42.790 42.059 0.033 0.000 1.126 31 L HN 0.096 nan 8.230 nan 0.000 0.460 32 M N 0.802 120.459 119.600 0.096 0.000 2.537 32 M HA 0.320 4.800 4.480 0.000 0.000 0.324 32 M C 0.956 177.155 176.300 -0.169 0.000 1.187 32 M CA -0.599 54.787 55.300 0.144 0.000 0.993 32 M CB 1.953 34.689 32.600 0.226 0.000 1.666 32 M HN 0.585 nan 8.290 nan 0.000 0.461 33 R N 0.946 121.394 120.500 -0.087 0.000 2.168 33 R HA -0.238 4.102 4.340 0.000 0.000 0.242 33 R C 0.916 177.001 176.300 -0.359 0.000 1.123 33 R CA 2.669 58.556 56.100 -0.355 0.000 0.928 33 R CB -0.153 30.212 30.300 0.107 0.000 0.873 33 R HN 0.690 nan 8.270 nan 0.000 0.434 34 D N 0.253 120.505 120.400 -0.248 0.000 2.265 34 D HA -0.129 4.511 4.640 0.000 0.000 0.208 34 D C 1.298 177.493 176.300 -0.174 0.000 0.977 34 D CA 1.063 54.875 54.000 -0.313 0.000 0.871 34 D CB -0.365 40.009 40.800 -0.710 0.000 0.925 34 D HN 0.315 nan 8.370 nan 0.000 0.485 35 D N -0.755 119.598 120.400 -0.079 0.000 2.264 35 D HA -0.086 4.554 4.640 0.000 0.000 0.208 35 D C 1.990 178.211 176.300 -0.132 0.000 0.966 35 D CA 1.127 55.118 54.000 -0.016 0.000 0.864 35 D CB -0.279 40.511 40.800 -0.017 0.000 0.933 35 D HN 0.349 nan 8.370 nan 0.000 0.499 36 T N -1.901 112.498 114.554 -0.258 0.000 3.129 36 T HA 0.121 4.471 4.350 0.000 0.000 0.251 36 T C 1.122 175.749 174.700 -0.121 0.000 1.117 36 T CA -0.286 61.674 62.100 -0.235 0.000 1.034 36 T CB -0.180 68.452 68.868 -0.393 0.000 0.968 36 T HN -0.019 nan 8.240 nan 0.000 0.526 37 L N 2.570 123.733 121.223 -0.100 0.000 2.525 37 L HA 0.139 4.479 4.340 0.000 0.000 0.278 37 L C 0.441 177.331 176.870 0.034 0.000 1.218 37 L CA -0.673 54.148 54.840 -0.033 0.000 0.878 37 L CB 0.088 42.113 42.059 -0.056 0.000 1.127 37 L HN 0.338 nan 8.230 nan 0.000 0.492 38 Y N 3.602 123.872 120.300 -0.050 0.000 2.402 38 Y HA 0.035 4.585 4.550 0.000 0.000 0.333 38 Y C 0.444 176.328 175.900 -0.027 0.000 1.076 38 Y CA -0.968 57.109 58.100 -0.038 0.000 1.299 38 Y CB 0.275 38.718 38.460 -0.028 0.000 1.197 38 Y HN 0.516 nan 8.280 nan 0.000 0.517 39 E N 6.072 126.030 120.200 -0.402 0.000 2.053 39 E HA -0.021 4.329 4.350 0.000 0.000 0.297 39 E C -0.285 175.870 176.600 -0.742 0.000 1.173 39 E CA -0.138 55.992 56.400 -0.449 0.000 1.219 39 E CB -0.403 29.181 29.700 -0.193 0.000 1.103 39 E HN 0.629 nan 8.360 nan 0.000 0.476 40 D N 0.613 120.567 120.400 -0.744 0.000 2.478 40 D HA -0.012 4.628 4.640 0.000 0.000 0.269 40 D C 0.630 176.784 176.300 -0.242 0.000 1.232 40 D CA -0.529 53.154 54.000 -0.529 0.000 1.059 40 D CB 0.676 41.270 40.800 -0.344 0.000 1.104 40 D HN -0.131 nan 8.370 nan 0.000 0.566 41 D N -0.540 119.778 120.400 -0.138 0.000 2.133 41 D HA -0.171 4.469 4.640 0.000 0.000 0.192 41 D C 1.378 177.639 176.300 -0.066 0.000 1.001 41 D CA 1.362 55.315 54.000 -0.080 0.000 0.844 41 D CB -0.098 40.676 40.800 -0.044 0.000 0.944 41 D HN 0.406 nan 8.370 nan 0.000 0.447 42 D N -0.158 120.205 120.400 -0.060 0.000 2.077 42 D HA -0.086 4.554 4.640 0.000 0.000 0.196 42 D C 2.351 178.627 176.300 -0.041 0.000 0.986 42 D CA 0.530 54.508 54.000 -0.037 0.000 0.829 42 D CB -0.446 40.340 40.800 -0.024 0.000 0.983 42 D HN 0.064 nan 8.370 nan 0.000 0.453 43 V N 1.944 121.817 119.914 -0.067 0.000 2.439 43 V HA -0.248 3.872 4.120 0.000 0.000 0.253 43 V C 2.419 178.484 176.094 -0.047 0.000 1.074 43 V CA 1.481 63.745 62.300 -0.061 0.000 1.076 43 V CB -0.384 31.376 31.823 -0.105 0.000 0.664 43 V HN 0.170 nan 8.190 nan 0.000 0.461 44 K N -0.098 120.263 120.400 -0.065 0.000 2.001 44 K HA -0.206 4.114 4.320 0.000 0.000 0.208 44 K C 2.198 178.784 176.600 -0.023 0.000 1.048 44 K CA 1.693 57.954 56.287 -0.043 0.000 0.932 44 K CB -0.295 32.172 32.500 -0.057 0.000 0.715 44 K HN 0.478 nan 8.250 nan 0.000 0.437 45 E N 1.183 121.368 120.200 -0.026 0.000 2.085 45 E HA -0.150 4.200 4.350 0.000 0.000 0.194 45 E C 1.791 178.381 176.600 -0.016 0.000 0.994 45 E CA 1.585 57.974 56.400 -0.019 0.000 0.801 45 E CB -0.248 29.445 29.700 -0.012 0.000 0.743 45 E HN 0.256 nan 8.360 nan 0.000 0.453 46 A N 0.662 123.481 122.820 -0.002 0.000 1.873 46 A HA -0.219 4.101 4.320 0.000 0.000 0.218 46 A C 2.376 179.933 177.584 -0.046 0.000 1.193 46 A CA 1.884 53.926 52.037 0.009 0.000 0.629 46 A CB -1.042 17.980 19.000 0.037 0.000 0.826 46 A HN 0.366 nan 8.150 nan 0.000 0.447 47 L N -0.819 120.404 121.223 0.001 0.000 2.042 47 L HA -0.239 4.101 4.340 0.000 0.000 0.210 47 L C 2.543 179.420 176.870 0.012 0.000 1.076 47 L CA 1.903 56.778 54.840 0.058 0.000 0.749 47 L CB -0.450 41.694 42.059 0.141 0.000 0.893 47 L HN 0.378 nan 8.230 nan 0.000 0.432 48 K N -0.152 120.223 120.400 -0.042 0.000 2.211 48 K HA -0.163 4.157 4.320 0.000 0.000 0.204 48 K C 2.093 178.602 176.600 -0.151 0.000 1.047 48 K CA 1.146 57.364 56.287 -0.115 0.000 0.935 48 K CB -0.110 32.338 32.500 -0.087 0.000 0.728 48 K HN 0.331 nan 8.250 nan 0.000 0.452 49 R N 0.464 120.866 120.500 -0.164 0.000 2.240 49 R HA 0.125 4.465 4.340 0.000 0.000 0.203 49 R C 0.444 176.509 176.300 -0.391 0.000 1.011 49 R CA -0.049 55.926 56.100 -0.208 0.000 1.007 49 R CB -0.052 30.172 30.300 -0.128 0.000 0.911 49 R HN 0.080 nan 8.270 nan 0.000 0.468 50 L N 2.727 123.682 121.223 -0.447 0.000 2.514 50 L HA 0.049 4.389 4.340 0.000 0.000 0.280 50 L C -1.989 174.786 176.870 -0.160 0.000 1.223 50 L CA -1.531 53.065 54.840 -0.406 0.000 0.864 50 L CB 0.041 42.032 42.059 -0.113 0.000 1.118 50 L HN -0.200 nan 8.230 nan 0.000 0.494 51 P HA 0.007 nan 4.420 nan 0.000 0.271 51 P C 0.388 177.691 177.300 0.006 0.000 1.218 51 P CA -0.249 62.850 63.100 -0.002 0.000 0.780 51 P CB 0.708 32.441 31.700 0.056 0.000 0.901 52 E N 2.343 122.538 120.200 -0.008 0.000 2.065 52 E HA -0.336 4.014 4.350 0.000 0.000 0.201 52 E C 1.190 177.821 176.600 0.052 0.000 1.016 52 E CA 2.428 58.835 56.400 0.013 0.000 0.818 52 E CB -0.348 29.345 29.700 -0.012 0.000 0.749 52 E HN 0.578 nan 8.360 nan 0.000 0.453 53 D N 0.428 120.844 120.400 0.027 0.000 2.133 53 D HA -0.237 4.403 4.640 0.000 0.000 0.195 53 D C 2.061 178.364 176.300 0.003 0.000 0.997 53 D CA 1.510 55.520 54.000 0.017 0.000 0.840 53 D CB -0.633 40.173 40.800 0.011 0.000 0.947 53 D HN 0.380 nan 8.370 nan 0.000 0.452 54 L N -1.464 119.759 121.223 0.000 0.000 2.109 54 L HA -0.096 4.244 4.340 0.000 0.000 0.207 54 L C 2.492 179.288 176.870 -0.123 0.000 1.086 54 L CA 0.916 55.710 54.840 -0.076 0.000 0.760 54 L CB -0.554 41.477 42.059 -0.048 0.000 0.910 54 L HN 0.041 nan 8.230 nan 0.000 0.437 55 Y N 1.456 121.672 120.300 -0.140 0.000 2.145 55 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 55 Y C 2.604 178.448 175.900 -0.095 0.000 1.145 55 Y CA 1.713 59.737 58.100 -0.126 0.000 1.148 55 Y CB -0.136 38.269 38.460 -0.092 0.000 0.981 55 Y HN 0.205 nan 8.280 nan 0.000 0.507 56 N N 0.464 119.221 118.700 0.095 0.000 2.166 56 N HA -0.172 4.568 4.740 0.000 0.000 0.186 56 N C 1.696 177.192 175.510 -0.024 0.000 1.019 56 N CA 1.693 54.767 53.050 0.040 0.000 0.856 56 N CB -0.308 38.215 38.487 0.060 0.000 0.993 56 N HN 0.563 nan 8.380 nan 0.000 0.426 57 E N 0.739 120.909 120.200 -0.050 0.000 2.031 57 E HA -0.136 4.214 4.350 0.000 0.000 0.193 57 E C 2.109 178.671 176.600 -0.065 0.000 0.994 57 E CA 0.750 57.132 56.400 -0.030 0.000 0.800 57 E CB -0.047 29.614 29.700 -0.064 0.000 0.752 57 E HN 0.243 nan 8.360 nan 0.000 0.447 58 R N 0.517 120.876 120.500 -0.237 0.000 2.103 58 R HA -0.230 4.110 4.340 0.000 0.000 0.242 58 R C 2.324 178.496 176.300 -0.212 0.000 1.142 58 R CA 1.820 57.747 56.100 -0.289 0.000 0.960 58 R CB -0.220 29.801 30.300 -0.465 0.000 0.858 58 R HN 0.161 nan 8.270 nan 0.000 0.439 59 M N -0.065 119.383 119.600 -0.253 0.000 2.080 59 M HA -0.178 4.302 4.480 0.000 0.000 0.260 59 M C 1.842 178.114 176.300 -0.047 0.000 1.068 59 M CA 1.702 56.888 55.300 -0.189 0.000 1.109 59 M CB -0.476 32.018 32.600 -0.177 0.000 1.342 59 M HN 0.259 nan 8.290 nan 0.000 0.405 60 F N 0.667 120.549 119.950 -0.114 0.000 2.075 60 F HA -0.182 4.345 4.527 0.000 0.000 0.297 60 F C 2.170 177.936 175.800 -0.057 0.000 1.113 60 F CA 1.836 59.795 58.000 -0.067 0.000 1.218 60 F CB -0.575 38.396 39.000 -0.049 0.000 0.984 60 F HN 0.082 nan 8.300 nan 0.000 0.472 61 R N 0.532 120.935 120.500 -0.162 0.000 2.115 61 R HA -0.228 4.112 4.340 0.000 0.000 0.239 61 R C 2.342 178.493 176.300 -0.248 0.000 1.133 61 R CA 2.365 58.330 56.100 -0.225 0.000 0.935 61 R CB -1.090 29.168 30.300 -0.070 0.000 0.853 61 R HN 0.376 nan 8.270 nan 0.000 0.433 62 I N 0.988 121.447 120.570 -0.184 0.000 2.163 62 I HA -0.321 3.849 4.170 0.000 0.000 0.243 62 I C 2.757 178.759 176.117 -0.191 0.000 1.085 62 I CA 1.437 62.634 61.300 -0.170 0.000 1.347 62 I CB -0.411 37.501 38.000 -0.146 0.000 1.044 62 I HN 0.248 nan 8.210 nan 0.000 0.408 63 K N 1.028 121.307 120.400 -0.201 0.000 2.147 63 K HA -0.200 4.120 4.320 0.000 0.000 0.205 63 K C 2.386 178.842 176.600 -0.239 0.000 1.049 63 K CA 1.105 57.286 56.287 -0.176 0.000 0.936 63 K CB -0.054 32.379 32.500 -0.110 0.000 0.722 63 K HN 0.162 nan 8.250 nan 0.000 0.446 64 R N 0.237 120.491 120.500 -0.411 0.000 2.092 64 R HA -0.070 4.270 4.340 0.000 0.000 0.231 64 R C 2.102 178.286 176.300 -0.193 0.000 1.119 64 R CA 1.215 57.076 56.100 -0.399 0.000 0.970 64 R CB -0.228 29.669 30.300 -0.672 0.000 0.864 64 R HN 0.265 nan 8.270 nan 0.000 0.440 65 A N 1.159 123.874 122.820 -0.175 0.000 1.902 65 A HA -0.128 4.192 4.320 0.000 0.000 0.217 65 A C 2.252 179.736 177.584 -0.167 0.000 1.181 65 A CA 1.066 53.033 52.037 -0.117 0.000 0.623 65 A CB -0.492 18.395 19.000 -0.187 0.000 0.818 65 A HN 0.293 nan 8.150 nan 0.000 0.443 66 L N -0.427 120.691 121.223 -0.176 0.000 2.046 66 L HA -0.203 4.137 4.340 0.000 0.000 0.208 66 L C 2.500 179.302 176.870 -0.115 0.000 1.077 66 L CA 1.791 56.536 54.840 -0.159 0.000 0.747 66 L CB -0.590 41.390 42.059 -0.132 0.000 0.896 66 L HN 0.525 nan 8.230 nan 0.000 0.432 67 D N 0.428 120.772 120.400 -0.092 0.000 2.144 67 D HA -0.180 4.460 4.640 0.000 0.000 0.199 67 D C 2.287 178.566 176.300 -0.035 0.000 0.984 67 D CA 1.137 55.100 54.000 -0.060 0.000 0.834 67 D CB 0.217 40.986 40.800 -0.052 0.000 0.955 67 D HN 0.313 nan 8.370 nan 0.000 0.465 68 L N 0.305 121.528 121.223 0.000 0.000 2.027 68 L HA -0.151 4.189 4.340 0.000 0.000 0.206 68 L C 2.854 179.759 176.870 0.058 0.000 1.074 68 L CA 1.009 55.893 54.840 0.073 0.000 0.745 68 L CB -0.641 41.545 42.059 0.212 0.000 0.898 68 L HN 0.035 nan 8.230 nan 0.000 0.433 69 S N 0.780 116.492 115.700 0.019 0.000 2.365 69 S HA -0.220 4.250 4.470 0.000 0.000 0.225 69 S C 1.997 176.445 174.600 -0.253 0.000 1.039 69 S CA 1.957 60.102 58.200 -0.093 0.000 1.033 69 S CB -0.398 62.682 63.200 -0.201 0.000 0.887 69 S HN 0.403 nan 8.310 nan 0.000 0.447 70 L N 0.119 121.227 121.223 -0.191 0.000 2.265 70 L HA 0.169 4.509 4.340 0.000 0.000 0.215 70 L C 1.839 178.585 176.870 -0.207 0.000 1.117 70 L CA 1.724 56.441 54.840 -0.205 0.000 0.782 70 L CB -0.493 41.502 42.059 -0.106 0.000 0.914 70 L HN 0.115 nan 8.230 nan 0.000 0.441 71 K N -1.736 118.585 120.400 -0.132 0.000 2.379 71 K HA 0.079 4.399 4.320 0.000 0.000 0.194 71 K C -0.252 176.377 176.600 0.048 0.000 1.031 71 K CA 0.254 56.525 56.287 -0.027 0.000 1.037 71 K CB 0.021 32.529 32.500 0.012 0.000 0.824 71 K HN 0.351 nan 8.250 nan 0.000 0.516 72 H N 0.612 119.708 119.070 0.045 0.000 2.819 72 H HA -0.141 4.415 4.556 0.000 0.000 0.315 72 H C -0.384 174.961 175.328 0.028 0.000 1.242 72 H CA 0.628 56.701 56.048 0.041 0.000 1.157 72 H CB -0.987 28.789 29.762 0.024 0.000 1.451 72 H HN 0.199 nan 8.280 nan 0.000 0.430 73 R N -0.212 120.343 120.500 0.092 0.000 2.947 73 R HA 0.796 5.136 4.340 0.000 0.000 0.253 73 R C 0.810 177.088 176.300 -0.036 0.000 1.208 73 R CA -0.446 55.679 56.100 0.041 0.000 1.012 73 R CB 2.070 32.397 30.300 0.045 0.000 1.267 73 R HN 0.248 nan 8.270 nan 0.000 0.473 74 I N -2.642 117.887 120.570 -0.069 0.000 3.263 74 I HA 0.461 4.631 4.170 0.000 0.000 0.314 74 I C -0.854 175.260 176.117 -0.006 0.000 1.269 74 I CA -1.287 59.898 61.300 -0.192 0.000 0.942 74 I CB 1.516 39.276 38.000 -0.399 0.000 1.305 74 I HN 0.234 nan 8.210 nan 0.000 0.474 75 L N 1.447 122.693 121.223 0.037 0.000 2.436 75 L HA 0.440 4.780 4.340 0.000 0.000 0.265 75 L C -2.248 174.862 176.870 0.400 0.000 1.168 75 L CA -1.479 53.481 54.840 0.201 0.000 0.815 75 L CB 0.134 42.331 42.059 0.230 0.000 1.109 75 L HN 0.331 nan 8.230 nan 0.000 0.462 76 P HA 0.016 nan 4.420 nan 0.000 0.271 76 P C 0.186 177.367 177.300 -0.197 0.000 1.216 76 P CA -0.215 62.922 63.100 0.061 0.000 0.771 76 P CB 0.643 32.344 31.700 0.002 0.000 0.864 77 K N 2.882 122.880 120.400 -0.670 0.000 2.148 77 K HA -0.326 3.994 4.320 0.000 0.000 0.213 77 K C 1.165 177.212 176.600 -0.921 0.000 1.050 77 K CA 2.168 57.475 56.287 -1.633 0.000 0.932 77 K CB -0.088 31.754 32.500 -1.097 0.000 0.717 77 K HN 0.428 nan 8.250 nan 0.000 0.462 78 E N 0.372 120.323 120.200 -0.416 0.000 2.070 78 E HA -0.222 4.128 4.350 0.000 0.000 0.197 78 E C 1.950 178.504 176.600 -0.077 0.000 1.004 78 E CA 1.679 57.962 56.400 -0.194 0.000 0.805 78 E CB -0.074 29.563 29.700 -0.105 0.000 0.744 78 E HN 0.445 nan 8.360 nan 0.000 0.451 79 Q N -0.490 119.310 119.800 0.001 0.000 2.482 79 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 79 Q C -0.447 175.740 176.000 0.311 0.000 0.961 79 Q CA -0.157 55.734 55.803 0.147 0.000 0.945 79 Q CB 0.162 28.997 28.738 0.161 0.000 1.012 79 Q HN 0.238 nan 8.270 nan 0.000 0.515 80 W N 0.962 122.280 121.300 0.030 0.000 2.181 80 W HA 0.078 4.738 4.660 0.000 0.000 0.335 80 W C 0.223 176.793 176.519 0.085 0.000 1.310 80 W CA -1.336 56.035 57.345 0.044 0.000 1.226 80 W CB -0.005 29.466 29.460 0.018 0.000 1.155 80 W HN -0.276 nan 8.180 nan 0.000 0.565 81 V N 4.803 124.919 119.914 0.337 0.000 2.485 81 V HA -0.041 4.079 4.120 0.000 0.000 0.287 81 V C 0.616 176.902 176.094 0.319 0.000 1.022 81 V CA -0.426 62.053 62.300 0.297 0.000 1.067 81 V CB -0.442 31.584 31.823 0.338 0.000 0.967 81 V HN 0.294 nan 8.190 nan 0.000 0.479 82 K N 4.399 124.921 120.400 0.204 0.000 2.276 82 K HA 0.162 4.482 4.320 0.000 0.000 0.283 82 K C 0.718 177.313 176.600 -0.009 0.000 1.044 82 K CA -0.437 55.937 56.287 0.145 0.000 0.944 82 K CB 0.793 33.352 32.500 0.099 0.000 1.012 82 K HN 0.642 nan 8.250 nan 0.000 0.472 83 Y N 3.802 123.923 120.300 -0.298 0.000 2.073 83 Y HA -0.377 4.173 4.550 0.000 0.000 0.270 83 Y C 1.940 177.603 175.900 -0.394 0.000 1.226 83 Y CA 2.413 60.051 58.100 -0.770 0.000 1.117 83 Y CB 0.106 38.250 38.460 -0.527 0.000 0.939 83 Y HN 0.697 nan 8.280 nan 0.000 0.504 84 E N -0.102 119.976 120.200 -0.203 0.000 2.418 84 E HA -0.153 4.197 4.350 0.000 0.000 0.197 84 E C 1.046 177.550 176.600 -0.160 0.000 1.026 84 E CA 1.385 57.660 56.400 -0.210 0.000 0.862 84 E CB -0.394 29.298 29.700 -0.013 0.000 0.799 84 E HN 0.735 nan 8.360 nan 0.000 0.518 85 E N 1.059 121.195 120.200 -0.107 0.000 2.501 85 E HA 0.017 4.368 4.350 0.000 0.000 0.201 85 E C -0.072 176.519 176.600 -0.014 0.000 1.016 85 E CA -0.245 56.133 56.400 -0.036 0.000 0.920 85 E CB 0.320 30.031 29.700 0.018 0.000 1.023 85 E HN 0.135 nan 8.360 nan 0.000 0.474 86 D N 3.038 123.395 120.400 -0.071 0.000 2.342 86 D HA -0.023 4.617 4.640 0.000 0.000 0.260 86 D C -0.426 175.886 176.300 0.021 0.000 1.278 86 D CA 0.001 54.020 54.000 0.032 0.000 0.910 86 D CB 0.503 41.331 40.800 0.047 0.000 1.079 86 D HN 0.046 nan 8.370 nan 0.000 0.496 87 K N 4.053 124.506 120.400 0.087 0.000 2.297 87 K HA 0.330 4.650 4.320 0.000 0.000 0.286 87 K C -2.181 174.474 176.600 0.092 0.000 1.053 87 K CA -1.582 54.760 56.287 0.092 0.000 0.940 87 K CB 1.118 33.699 32.500 0.134 0.000 1.019 87 K HN 0.172 nan 8.250 nan 0.000 0.475 88 P HA -0.010 nan 4.420 nan 0.000 0.214 88 P C -0.095 177.155 177.300 -0.084 0.000 1.826 88 P CA -0.493 62.558 63.100 -0.082 0.000 0.977 88 P CB -0.437 31.230 31.700 -0.055 0.000 1.930 89 Y N 0.120 120.460 120.300 0.066 0.000 2.256 89 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 89 Y C 1.554 177.569 175.900 0.192 0.000 1.155 89 Y CA 0.988 59.154 58.100 0.110 0.000 1.203 89 Y CB -1.161 37.352 38.460 0.089 0.000 0.980 89 Y HN 0.070 nan 8.280 nan 0.000 0.530 90 L N 0.272 121.322 121.223 -0.287 0.000 2.316 90 L HA 0.109 4.449 4.340 0.000 0.000 0.207 90 L C 2.382 179.309 176.870 0.094 0.000 1.070 90 L CA 1.219 56.093 54.840 0.056 0.000 0.820 90 L CB -0.757 41.221 42.059 -0.135 0.000 0.992 90 L HN 0.299 nan 8.230 nan 0.000 0.466 91 E N 0.035 120.198 120.200 -0.062 0.000 2.149 91 E HA -0.307 4.043 4.350 0.000 0.000 0.215 91 E C -0.627 175.973 176.600 -0.000 0.000 1.055 91 E CA 2.555 58.936 56.400 -0.033 0.000 0.870 91 E CB -0.915 28.751 29.700 -0.057 0.000 0.764 91 E HN 0.371 nan 8.360 nan 0.000 0.463 92 P HA -0.170 nan 4.420 nan 0.000 0.214 92 P C 0.745 177.988 177.300 -0.095 0.000 1.163 92 P CA 1.569 64.604 63.100 -0.108 0.000 0.883 92 P CB -0.198 31.368 31.700 -0.223 0.000 0.788 93 Y N -0.921 119.383 120.300 0.006 0.000 2.070 93 Y HA -0.188 4.362 4.550 0.000 0.000 0.280 93 Y C 2.334 178.234 175.900 0.000 0.000 1.148 93 Y CA 0.799 58.906 58.100 0.011 0.000 1.125 93 Y CB -1.491 36.987 38.460 0.031 0.000 0.975 93 Y HN -0.146 nan 8.280 nan 0.000 0.492 94 L N 0.950 122.281 121.223 0.180 0.000 2.089 94 L HA -0.256 4.084 4.340 0.000 0.000 0.213 94 L C 1.884 178.782 176.870 0.046 0.000 1.079 94 L CA 1.816 56.705 54.840 0.082 0.000 0.758 94 L CB -0.676 41.408 42.059 0.042 0.000 0.891 94 L HN 0.119 nan 8.230 nan 0.000 0.433 95 K N -0.537 119.883 120.400 0.032 0.000 2.057 95 K HA -0.200 4.120 4.320 0.000 0.000 0.206 95 K C 2.038 178.646 176.600 0.015 0.000 1.050 95 K CA 1.435 57.730 56.287 0.014 0.000 0.935 95 K CB -0.145 32.354 32.500 -0.002 0.000 0.715 95 K HN 0.372 nan 8.250 nan 0.000 0.439 96 E N 1.419 121.629 120.200 0.017 0.000 2.110 96 E HA -0.125 4.225 4.350 0.000 0.000 0.193 96 E C 1.874 178.490 176.600 0.026 0.000 0.988 96 E CA 0.876 57.286 56.400 0.016 0.000 0.804 96 E CB -0.152 29.557 29.700 0.015 0.000 0.745 96 E HN -0.044 nan 8.360 nan 0.000 0.458 97 V N 0.702 120.641 119.914 0.042 0.000 2.392 97 V HA -0.258 3.862 4.120 0.000 0.000 0.249 97 V C 2.296 178.401 176.094 0.019 0.000 1.059 97 V CA 1.907 64.227 62.300 0.033 0.000 1.051 97 V CB -0.406 31.439 31.823 0.038 0.000 0.658 97 V HN 0.356 nan 8.190 nan 0.000 0.455 98 I N -1.120 119.461 120.570 0.019 0.000 2.500 98 I HA -0.121 4.049 4.170 0.000 0.000 0.252 98 I C 2.679 178.805 176.117 0.016 0.000 1.142 98 I CA 0.932 62.241 61.300 0.015 0.000 1.451 98 I CB -0.385 37.623 38.000 0.014 0.000 1.093 98 I HN 0.162 nan 8.210 nan 0.000 0.430 99 R N 1.223 121.732 120.500 0.015 0.000 2.080 99 R HA -0.200 4.140 4.340 0.000 0.000 0.236 99 R C 2.163 178.472 176.300 0.015 0.000 1.137 99 R CA 1.814 57.923 56.100 0.015 0.000 0.943 99 R CB -0.105 30.201 30.300 0.010 0.000 0.846 99 R HN 0.380 nan 8.270 nan 0.000 0.431 100 E N -0.290 119.916 120.200 0.009 0.000 2.049 100 E HA -0.273 4.077 4.350 0.000 0.000 0.198 100 E C 2.172 178.775 176.600 0.004 0.000 1.007 100 E CA 1.349 57.750 56.400 0.001 0.000 0.809 100 E CB -0.172 29.526 29.700 -0.004 0.000 0.749 100 E HN 0.255 nan 8.360 nan 0.000 0.450 101 R N 0.801 121.306 120.500 0.009 0.000 2.082 101 R HA -0.169 4.171 4.340 0.000 0.000 0.234 101 R C 2.498 178.814 176.300 0.027 0.000 1.136 101 R CA 1.364 57.472 56.100 0.014 0.000 0.935 101 R CB -0.378 29.929 30.300 0.012 0.000 0.842 101 R HN 0.166 nan 8.270 nan 0.000 0.430 102 L N 0.523 121.764 121.223 0.029 0.000 2.129 102 L HA -0.233 4.107 4.340 0.000 0.000 0.212 102 L C 2.617 179.523 176.870 0.060 0.000 1.087 102 L CA 1.716 56.580 54.840 0.040 0.000 0.757 102 L CB -0.558 41.522 42.059 0.034 0.000 0.896 102 L HN 0.469 nan 8.230 nan 0.000 0.434 103 E N 0.543 120.778 120.200 0.057 0.000 2.017 103 E HA -0.234 4.116 4.350 0.000 0.000 0.193 103 E C 2.355 179.028 176.600 0.123 0.000 0.997 103 E CA 1.169 57.623 56.400 0.089 0.000 0.804 103 E CB 0.029 29.757 29.700 0.046 0.000 0.757 103 E HN 0.352 nan 8.360 nan 0.000 0.448 104 R N 0.462 121.000 120.500 0.063 0.000 2.094 104 R HA -0.185 4.155 4.340 0.000 0.000 0.239 104 R C 2.508 178.879 176.300 0.120 0.000 1.137 104 R CA 1.910 58.053 56.100 0.071 0.000 0.943 104 R CB -0.421 29.888 30.300 0.015 0.000 0.850 104 R HN 0.360 nan 8.270 nan 0.000 0.433 105 E N 0.407 120.657 120.200 0.083 0.000 2.070 105 E HA -0.227 4.123 4.350 0.000 0.000 0.197 105 E C 2.096 178.753 176.600 0.095 0.000 1.004 105 E CA 1.392 57.837 56.400 0.076 0.000 0.805 105 E CB -0.153 29.578 29.700 0.051 0.000 0.744 105 E HN 0.406 nan 8.360 nan 0.000 0.451 106 A N 1.335 124.221 122.820 0.109 0.000 1.898 106 A HA -0.181 4.139 4.320 0.000 0.000 0.216 106 A C 1.911 179.573 177.584 0.131 0.000 1.181 106 A CA 0.983 53.080 52.037 0.101 0.000 0.620 106 A CB -0.871 18.186 19.000 0.095 0.000 0.819 106 A HN 0.523 nan 8.150 nan 0.000 0.442 107 W N 1.460 122.761 121.300 0.002 0.000 2.379 107 W HA -0.136 4.524 4.660 0.000 0.000 0.307 107 W C 1.382 177.902 176.519 0.002 0.000 1.200 107 W CA 1.768 59.115 57.345 0.002 0.000 1.297 107 W CB -0.476 28.985 29.460 0.002 0.000 1.140 107 W HN 0.393 nan 8.180 nan 0.000 0.507 108 N N 0.877 119.756 118.700 0.299 0.000 2.443 108 N HA -0.153 4.587 4.740 0.000 0.000 0.184 108 N C 1.526 177.081 175.510 0.075 0.000 1.037 108 N CA 1.315 54.477 53.050 0.187 0.000 0.896 108 N CB -0.295 38.274 38.487 0.136 0.000 0.959 108 N HN 0.352 nan 8.380 nan 0.000 0.442 109 K N 0.969 121.395 120.400 0.044 0.000 2.021 109 K HA 0.033 4.353 4.320 0.000 0.000 0.205 109 K C 0.910 177.483 176.600 -0.045 0.000 1.047 109 K CA 0.547 56.835 56.287 0.002 0.000 0.943 109 K CB 0.104 32.607 32.500 0.004 0.000 0.725 109 K HN 0.101 nan 8.250 nan 0.000 0.439 110 K N 0.000 120.338 120.400 -0.103 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 110 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543