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 3cwb_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPKDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK 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 0.026 0.000 0.946 10 G CA 0.000 45.111 45.100 0.019 0.000 0.502 11 R N 0.074 120.591 120.500 0.028 0.000 2.526 11 R HA 0.078 4.418 4.340 0.000 0.000 0.223 11 R C 1.868 178.193 176.300 0.042 0.000 1.250 11 R CA -0.210 55.913 56.100 0.038 0.000 1.227 11 R CB -0.380 29.944 30.300 0.040 0.000 1.109 11 R HN 0.345 nan 8.270 nan 0.000 0.499 12 L N 0.364 121.608 121.223 0.035 0.000 1.961 12 L HA -0.211 4.129 4.340 0.000 0.000 0.210 12 L C 2.040 178.941 176.870 0.052 0.000 1.072 12 L CA 1.848 56.709 54.840 0.035 0.000 0.749 12 L CB -0.280 41.794 42.059 0.025 0.000 0.889 12 L HN 0.171 nan 8.230 nan 0.000 0.432 13 M N -0.370 119.263 119.600 0.056 0.000 2.110 13 M HA -0.314 4.166 4.480 0.000 0.000 0.257 13 M C 2.224 178.579 176.300 0.091 0.000 1.071 13 M CA 2.204 57.546 55.300 0.071 0.000 1.096 13 M CB -1.719 30.921 32.600 0.066 0.000 1.300 13 M HN 0.500 nan 8.290 nan 0.000 0.411 14 D N -0.292 120.167 120.400 0.098 0.000 2.133 14 D HA -0.224 4.416 4.640 0.000 0.000 0.192 14 D C 2.095 178.460 176.300 0.108 0.000 1.001 14 D CA 1.577 55.657 54.000 0.133 0.000 0.844 14 D CB -0.024 40.855 40.800 0.132 0.000 0.944 14 D HN 0.349 nan 8.370 nan 0.000 0.447 15 R N -0.045 120.506 120.500 0.084 0.000 2.094 15 R HA -0.155 4.185 4.340 0.000 0.000 0.239 15 R C 2.712 179.071 176.300 0.100 0.000 1.137 15 R CA 1.337 57.480 56.100 0.072 0.000 0.943 15 R CB -0.298 30.028 30.300 0.044 0.000 0.850 15 R HN 0.334 nan 8.270 nan 0.000 0.433 16 I N 0.257 120.899 120.570 0.120 0.000 2.058 16 I HA -0.351 3.819 4.170 0.000 0.000 0.235 16 I C 2.548 178.806 176.117 0.236 0.000 1.053 16 I CA 1.510 62.942 61.300 0.220 0.000 1.313 16 I CB -0.363 37.745 38.000 0.180 0.000 1.039 16 I HN 0.209 nan 8.210 nan 0.000 0.396 17 R N 0.645 121.217 120.500 0.120 0.000 2.159 17 R HA -0.315 4.025 4.340 0.000 0.000 0.249 17 R C 2.331 178.520 176.300 -0.184 0.000 1.136 17 R CA 2.296 58.422 56.100 0.043 0.000 0.951 17 R CB -0.625 29.730 30.300 0.091 0.000 0.876 17 R HN 0.343 nan 8.270 nan 0.000 0.440 18 K N 0.030 120.149 120.400 -0.469 0.000 2.044 18 K HA -0.250 4.070 4.320 0.000 0.000 0.210 18 K C 1.969 178.435 176.600 -0.223 0.000 1.049 18 K CA 1.960 57.736 56.287 -0.851 0.000 0.927 18 K CB -0.348 31.881 32.500 -0.452 0.000 0.713 18 K HN 0.250 nan 8.250 nan 0.000 0.443 19 W N 0.789 122.002 121.300 -0.145 0.000 2.304 19 W HA -0.328 4.332 4.660 -0.000 0.000 0.328 19 W C 1.944 178.448 176.519 -0.025 0.000 1.242 19 W CA 2.101 59.415 57.345 -0.052 0.000 1.243 19 W CB -1.284 28.169 29.460 -0.012 0.000 1.170 19 W HN 0.237 nan 8.180 nan 0.000 0.460 20 Y N 0.053 120.029 120.300 -0.539 0.000 2.132 20 Y HA -0.443 4.107 4.550 -0.000 0.000 0.280 20 Y C 2.621 178.215 175.900 -0.509 0.000 1.193 20 Y CA 2.921 60.530 58.100 -0.818 0.000 1.157 20 Y CB -1.489 36.725 38.460 -0.409 0.000 0.966 20 Y HN 0.293 nan 8.280 nan 0.000 0.511 21 Y N 1.164 121.284 120.300 -0.300 0.000 2.114 21 Y HA -0.350 4.200 4.550 0.000 0.000 0.282 21 Y C 2.225 177.815 175.900 -0.517 0.000 1.165 21 Y CA 2.245 60.151 58.100 -0.322 0.000 1.148 21 Y CB -0.579 37.747 38.460 -0.223 0.000 0.972 21 Y HN 0.209 nan 8.280 nan 0.000 0.504 22 N N 0.395 119.041 118.700 -0.090 0.000 2.396 22 N HA -0.111 4.629 4.740 0.000 0.000 0.180 22 N C 1.838 177.116 175.510 -0.386 0.000 1.028 22 N CA 0.977 53.949 53.050 -0.130 0.000 0.893 22 N CB -0.350 38.149 38.487 0.019 0.000 0.967 22 N HN 0.531 nan 8.380 nan 0.000 0.440 23 A N 1.558 124.004 122.820 -0.624 0.000 1.841 23 A HA 0.078 4.398 4.320 0.000 0.000 0.214 23 A C 2.448 179.608 177.584 -0.705 0.000 1.195 23 A CA 1.692 53.291 52.037 -0.730 0.000 0.611 23 A CB -0.905 17.374 19.000 -1.203 0.000 0.835 23 A HN 0.268 nan 8.150 nan 0.000 0.443 24 A N -1.438 120.828 122.820 -0.924 0.000 1.948 24 A HA 0.223 4.543 4.320 0.000 0.000 0.220 24 A C 2.233 179.469 177.584 -0.580 0.000 1.177 24 A CA 2.045 53.655 52.037 -0.712 0.000 0.636 24 A CB -1.426 17.188 19.000 -0.642 0.000 0.815 24 A HN 2.106 nan 8.150 nan 0.000 0.449 25 G N -1.451 106.877 108.800 -0.786 0.000 2.225 25 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 25 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 25 G C 0.416 175.016 174.900 -0.501 0.000 1.024 25 G CA 0.687 45.399 45.100 -0.645 0.000 0.784 25 G HN 1.226 nan 8.290 nan 0.000 0.507 26 F N 0.538 120.311 119.950 -0.295 0.000 2.699 26 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 26 F C 1.861 177.579 175.800 -0.137 0.000 1.154 26 F CA 0.309 58.217 58.000 -0.154 0.000 1.457 26 F CB -0.743 38.152 39.000 -0.175 0.000 1.106 26 F HN 0.268 nan 8.300 nan 0.000 0.585 27 N N 2.227 120.803 118.700 -0.206 0.000 2.188 27 N HA -0.189 4.551 4.740 0.000 0.000 0.184 27 N C 1.342 176.685 175.510 -0.278 0.000 1.018 27 N CA 1.132 54.157 53.050 -0.041 0.000 0.858 27 N CB -0.645 37.855 38.487 0.022 0.000 0.989 27 N HN 0.396 nan 8.380 nan 0.000 0.426 28 K N 0.038 120.021 120.400 -0.695 0.000 2.293 28 K HA -0.143 4.177 4.320 0.000 0.000 0.204 28 K C 0.895 177.088 176.600 -0.678 0.000 1.045 28 K CA 1.253 56.789 56.287 -1.253 0.000 0.933 28 K CB -0.252 31.489 32.500 -1.266 0.000 0.736 28 K HN 0.343 nan 8.250 nan 0.000 0.463 29 Y N -0.768 119.379 120.300 -0.254 0.000 2.457 29 Y HA 0.122 4.672 4.550 0.000 0.000 0.263 29 Y C 1.476 177.354 175.900 -0.036 0.000 1.164 29 Y CA 0.258 58.291 58.100 -0.112 0.000 1.274 29 Y CB 1.156 39.564 38.460 -0.086 0.000 1.097 29 Y HN 0.218 nan 8.280 nan 0.000 0.523 30 G N 0.494 109.369 108.800 0.125 0.000 2.176 30 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 30 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 30 G C -0.006 174.983 174.900 0.147 0.000 0.979 30 G CA -0.125 45.065 45.100 0.151 0.000 0.641 30 G HN 0.206 nan 8.290 nan 0.000 0.530 31 L N 1.864 123.179 121.223 0.153 0.000 2.319 31 L HA 0.472 4.812 4.340 0.000 0.000 0.280 31 L C 1.323 178.250 176.870 0.096 0.000 1.099 31 L CA -0.670 54.223 54.840 0.088 0.000 0.828 31 L CB 0.800 42.874 42.059 0.025 0.000 1.150 31 L HN 0.097 nan 8.230 nan 0.000 0.442 32 M N 2.420 122.015 119.600 -0.008 0.000 2.228 32 M HA 0.111 4.591 4.480 0.000 0.000 0.326 32 M C 1.441 177.565 176.300 -0.293 0.000 1.122 32 M CA 0.185 55.449 55.300 -0.060 0.000 1.161 32 M CB 0.711 33.178 32.600 -0.223 0.000 1.437 32 M HN 0.643 nan 8.290 nan 0.000 0.465 33 R N 1.210 121.577 120.500 -0.222 0.000 2.133 33 R HA -0.225 4.115 4.340 0.000 0.000 0.245 33 R C 0.555 176.596 176.300 -0.432 0.000 1.137 33 R CA 2.658 58.481 56.100 -0.461 0.000 0.947 33 R CB -0.134 30.160 30.300 -0.011 0.000 0.865 33 R HN 0.694 nan 8.270 nan 0.000 0.437 34 D N 0.025 120.239 120.400 -0.310 0.000 2.352 34 D HA -0.037 4.603 4.640 0.000 0.000 0.232 34 D C 0.575 176.843 176.300 -0.054 0.000 1.055 34 D CA 0.473 54.372 54.000 -0.170 0.000 0.891 34 D CB 0.126 40.870 40.800 -0.093 0.000 0.897 34 D HN 0.266 nan 8.370 nan 0.000 0.529 35 D N -0.740 119.571 120.400 -0.148 0.000 2.240 35 D HA -0.072 4.568 4.640 0.000 0.000 0.206 35 D C 2.084 178.329 176.300 -0.093 0.000 0.963 35 D CA 0.983 54.967 54.000 -0.028 0.000 0.863 35 D CB -0.174 40.597 40.800 -0.047 0.000 0.973 35 D HN 0.264 nan 8.370 nan 0.000 0.501 36 T N -1.166 113.259 114.554 -0.215 0.000 3.194 36 T HA 0.109 4.459 4.350 0.000 0.000 0.251 36 T C 0.998 175.642 174.700 -0.094 0.000 1.132 36 T CA -0.218 61.770 62.100 -0.186 0.000 1.028 36 T CB -0.433 68.250 68.868 -0.309 0.000 0.976 36 T HN -0.042 nan 8.240 nan 0.000 0.535 37 L N 2.553 123.740 121.223 -0.059 0.000 2.453 37 L HA 0.238 4.578 4.340 0.000 0.000 0.272 37 L C 0.389 177.296 176.870 0.061 0.000 1.182 37 L CA -0.956 53.886 54.840 0.004 0.000 0.858 37 L CB 0.307 42.370 42.059 0.007 0.000 1.120 37 L HN 0.364 nan 8.230 nan 0.000 0.474 38 Y N 3.687 123.969 120.300 -0.030 0.000 2.425 38 Y HA 0.019 4.569 4.550 -0.000 0.000 0.331 38 Y C 0.230 176.123 175.900 -0.012 0.000 1.157 38 Y CA -0.878 57.208 58.100 -0.024 0.000 1.372 38 Y CB 0.388 38.836 38.460 -0.019 0.000 1.253 38 Y HN 0.516 nan 8.280 nan 0.000 0.536 39 E N 5.706 125.574 120.200 -0.553 0.000 1.852 39 E HA 0.051 4.401 4.350 0.000 0.000 0.276 39 E C -0.390 175.757 176.600 -0.754 0.000 1.163 39 E CA -0.360 55.722 56.400 -0.531 0.000 1.117 39 E CB -0.285 29.267 29.700 -0.246 0.000 1.124 39 E HN 0.651 nan 8.360 nan 0.000 0.458 40 D N 0.545 120.537 120.400 -0.679 0.000 2.348 40 D HA -0.040 4.600 4.640 0.000 0.000 0.272 40 D C 0.686 176.857 176.300 -0.215 0.000 1.237 40 D CA -0.305 53.440 54.000 -0.425 0.000 1.042 40 D CB 0.518 41.185 40.800 -0.222 0.000 1.117 40 D HN -0.006 nan 8.370 nan 0.000 0.548 41 D N -0.773 119.556 120.400 -0.118 0.000 2.117 41 D HA -0.138 4.502 4.640 0.000 0.000 0.197 41 D C 1.228 177.491 176.300 -0.062 0.000 0.987 41 D CA 1.130 55.086 54.000 -0.074 0.000 0.829 41 D CB -0.080 40.695 40.800 -0.041 0.000 0.961 41 D HN 0.391 nan 8.370 nan 0.000 0.460 42 D N 0.926 121.294 120.400 -0.054 0.000 2.084 42 D HA -0.100 4.540 4.640 0.000 0.000 0.194 42 D C 2.474 178.752 176.300 -0.037 0.000 0.990 42 D CA 0.465 54.446 54.000 -0.033 0.000 0.826 42 D CB -0.471 40.318 40.800 -0.018 0.000 0.971 42 D HN 0.060 nan 8.370 nan 0.000 0.453 43 V N 1.883 121.761 119.914 -0.060 0.000 2.233 43 V HA -0.256 3.864 4.120 0.000 0.000 0.247 43 V C 2.428 178.485 176.094 -0.062 0.000 1.050 43 V CA 1.565 63.831 62.300 -0.056 0.000 1.010 43 V CB -0.437 31.332 31.823 -0.090 0.000 0.637 43 V HN 0.167 nan 8.190 nan 0.000 0.444 44 K N -0.105 120.243 120.400 -0.087 0.000 2.049 44 K HA -0.340 3.980 4.320 0.000 0.000 0.219 44 K C 2.153 178.715 176.600 -0.063 0.000 1.056 44 K CA 2.370 58.612 56.287 -0.075 0.000 0.946 44 K CB -0.489 31.965 32.500 -0.077 0.000 0.723 44 K HN 0.525 nan 8.250 nan 0.000 0.453 45 E N 0.756 120.925 120.200 -0.051 0.000 2.049 45 E HA -0.203 4.147 4.350 0.000 0.000 0.198 45 E C 1.836 178.418 176.600 -0.030 0.000 1.007 45 E CA 1.906 58.282 56.400 -0.040 0.000 0.809 45 E CB -0.351 29.334 29.700 -0.025 0.000 0.749 45 E HN 0.305 nan 8.360 nan 0.000 0.450 46 A N 0.720 123.533 122.820 -0.011 0.000 1.859 46 A HA -0.201 4.119 4.320 0.000 0.000 0.217 46 A C 2.436 179.983 177.584 -0.061 0.000 1.198 46 A CA 1.904 53.951 52.037 0.018 0.000 0.629 46 A CB -1.120 17.910 19.000 0.049 0.000 0.830 46 A HN 0.376 nan 8.150 nan 0.000 0.446 47 L N -0.756 120.416 121.223 -0.085 0.000 2.089 47 L HA -0.295 4.045 4.340 0.000 0.000 0.213 47 L C 2.504 179.252 176.870 -0.204 0.000 1.079 47 L CA 2.052 56.819 54.840 -0.122 0.000 0.758 47 L CB -0.514 41.517 42.059 -0.046 0.000 0.891 47 L HN 0.421 nan 8.230 nan 0.000 0.433 48 K N -0.277 120.017 120.400 -0.177 0.000 2.217 48 K HA -0.092 4.228 4.320 0.000 0.000 0.202 48 K C 2.007 178.505 176.600 -0.170 0.000 1.051 48 K CA 0.824 56.982 56.287 -0.216 0.000 0.952 48 K CB -0.049 32.364 32.500 -0.144 0.000 0.736 48 K HN 0.315 nan 8.250 nan 0.000 0.453 49 R N 0.603 121.044 120.500 -0.099 0.000 2.299 49 R HA 0.138 4.478 4.340 0.000 0.000 0.197 49 R C 0.316 176.568 176.300 -0.080 0.000 0.971 49 R CA -0.032 56.064 56.100 -0.006 0.000 1.030 49 R CB 0.010 30.410 30.300 0.168 0.000 0.932 49 R HN 0.093 nan 8.270 nan 0.000 0.477 50 L N 2.727 123.785 121.223 -0.276 0.000 2.453 50 L HA 0.110 4.450 4.340 0.000 0.000 0.272 50 L C -1.967 174.790 176.870 -0.188 0.000 1.182 50 L CA -1.662 52.945 54.840 -0.388 0.000 0.858 50 L CB 0.274 42.124 42.059 -0.348 0.000 1.120 50 L HN -0.238 nan 8.230 nan 0.000 0.474 51 P HA 0.009 nan 4.420 nan 0.000 0.267 51 P C 0.263 177.550 177.300 -0.022 0.000 1.205 51 P CA -0.151 62.928 63.100 -0.035 0.000 0.765 51 P CB 0.720 32.424 31.700 0.006 0.000 0.828 52 K N 4.774 125.169 120.400 -0.008 0.000 2.054 52 K HA -0.329 3.991 4.320 0.000 0.000 0.227 52 K C 1.286 177.921 176.600 0.059 0.000 1.019 52 K CA 2.868 59.169 56.287 0.023 0.000 0.978 52 K CB -1.129 31.381 32.500 0.016 0.000 0.782 52 K HN 0.653 nan 8.250 nan 0.000 0.454 53 D N -0.021 120.399 120.400 0.032 0.000 2.078 53 D HA -0.201 4.439 4.640 0.000 0.000 0.193 53 D C 2.118 178.429 176.300 0.018 0.000 0.990 53 D CA 1.906 55.922 54.000 0.027 0.000 0.827 53 D CB -0.766 40.044 40.800 0.016 0.000 0.975 53 D HN 0.368 nan 8.370 nan 0.000 0.451 54 L N -1.107 120.113 121.223 -0.004 0.000 2.151 54 L HA -0.255 4.085 4.340 0.000 0.000 0.215 54 L C 2.516 179.332 176.870 -0.090 0.000 1.084 54 L CA 1.531 56.341 54.840 -0.050 0.000 0.764 54 L CB -0.588 41.401 42.059 -0.117 0.000 0.891 54 L HN 0.160 nan 8.230 nan 0.000 0.435 55 Y N 0.960 121.157 120.300 -0.173 0.000 2.206 55 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 55 Y C 2.505 178.355 175.900 -0.082 0.000 1.123 55 Y CA 1.363 59.362 58.100 -0.169 0.000 1.142 55 Y CB -0.241 38.130 38.460 -0.148 0.000 1.006 55 Y HN 0.155 nan 8.280 nan 0.000 0.518 56 N N 0.825 119.488 118.700 -0.062 0.000 2.272 56 N HA -0.175 4.565 4.740 0.000 0.000 0.185 56 N C 1.540 176.996 175.510 -0.089 0.000 1.014 56 N CA 1.706 54.687 53.050 -0.115 0.000 0.870 56 N CB -0.192 38.295 38.487 0.001 0.000 0.975 56 N HN 0.629 nan 8.380 nan 0.000 0.433 57 E N 0.572 120.744 120.200 -0.047 0.000 2.051 57 E HA -0.052 4.298 4.350 0.000 0.000 0.189 57 E C 2.071 178.702 176.600 0.053 0.000 0.979 57 E CA 0.288 56.706 56.400 0.031 0.000 0.803 57 E CB -0.001 29.727 29.700 0.048 0.000 0.761 57 E HN 0.227 nan 8.360 nan 0.000 0.451 58 R N 0.702 121.181 120.500 -0.035 0.000 2.096 58 R HA -0.236 4.104 4.340 0.000 0.000 0.240 58 R C 2.338 178.581 176.300 -0.094 0.000 1.139 58 R CA 1.743 57.831 56.100 -0.019 0.000 0.952 58 R CB -0.210 29.995 30.300 -0.158 0.000 0.854 58 R HN 0.108 nan 8.270 nan 0.000 0.436 59 M N 0.218 119.664 119.600 -0.256 0.000 2.255 59 M HA -0.253 4.227 4.480 0.000 0.000 0.260 59 M C 1.864 178.117 176.300 -0.079 0.000 1.069 59 M CA 2.073 57.223 55.300 -0.249 0.000 1.089 59 M CB -0.903 31.492 32.600 -0.340 0.000 1.269 59 M HN 0.267 nan 8.290 nan 0.000 0.434 60 F N 0.718 120.595 119.950 -0.120 0.000 2.039 60 F HA -0.374 4.153 4.527 0.000 0.000 0.296 60 F C 2.267 178.047 175.800 -0.033 0.000 1.119 60 F CA 2.563 60.526 58.000 -0.060 0.000 1.211 60 F CB -0.773 38.204 39.000 -0.037 0.000 0.956 60 F HN 0.190 nan 8.300 nan 0.000 0.496 61 R N 0.187 120.656 120.500 -0.052 0.000 2.165 61 R HA -0.252 4.088 4.340 0.000 0.000 0.254 61 R C 2.253 178.430 176.300 -0.204 0.000 1.153 61 R CA 2.358 58.385 56.100 -0.122 0.000 0.971 61 R CB -0.830 29.509 30.300 0.065 0.000 0.878 61 R HN 0.458 nan 8.270 nan 0.000 0.449 62 I N 0.141 120.610 120.570 -0.168 0.000 2.296 62 I HA -0.201 3.969 4.170 0.000 0.000 0.242 62 I C 2.523 178.523 176.117 -0.195 0.000 1.087 62 I CA 0.849 62.056 61.300 -0.155 0.000 1.393 62 I CB -0.282 37.647 38.000 -0.118 0.000 1.093 62 I HN 0.088 nan 8.210 nan 0.000 0.421 63 K N 1.190 121.460 120.400 -0.216 0.000 2.360 63 K HA -0.201 4.119 4.320 0.000 0.000 0.201 63 K C 2.314 178.755 176.600 -0.265 0.000 1.046 63 K CA 1.096 57.264 56.287 -0.198 0.000 0.940 63 K CB 0.044 32.453 32.500 -0.152 0.000 0.748 63 K HN 0.162 nan 8.250 nan 0.000 0.465 64 R N 0.005 120.252 120.500 -0.423 0.000 2.112 64 R HA 0.040 4.380 4.340 0.000 0.000 0.216 64 R C 1.945 178.133 176.300 -0.186 0.000 1.080 64 R CA 1.009 56.859 56.100 -0.417 0.000 0.996 64 R CB -0.128 29.712 30.300 -0.767 0.000 0.902 64 R HN 0.202 nan 8.270 nan 0.000 0.449 65 A N 1.630 124.358 122.820 -0.153 0.000 1.930 65 A HA -0.063 4.257 4.320 0.000 0.000 0.217 65 A C 2.288 179.806 177.584 -0.109 0.000 1.175 65 A CA 0.881 52.885 52.037 -0.055 0.000 0.627 65 A CB -0.484 18.445 19.000 -0.118 0.000 0.815 65 A HN 0.289 nan 8.150 nan 0.000 0.443 66 L N -0.356 120.780 121.223 -0.146 0.000 2.046 66 L HA -0.208 4.132 4.340 0.000 0.000 0.208 66 L C 2.507 179.319 176.870 -0.095 0.000 1.077 66 L CA 1.863 56.623 54.840 -0.134 0.000 0.747 66 L CB -0.666 41.321 42.059 -0.121 0.000 0.896 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 D N 0.469 120.818 120.400 -0.085 0.000 2.144 67 D HA -0.178 4.462 4.640 0.000 0.000 0.199 67 D C 2.270 178.553 176.300 -0.028 0.000 0.984 67 D CA 1.138 55.103 54.000 -0.059 0.000 0.834 67 D CB 0.222 40.986 40.800 -0.061 0.000 0.955 67 D HN 0.292 nan 8.370 nan 0.000 0.465 68 L N 0.362 121.597 121.223 0.020 0.000 1.961 68 L HA -0.166 4.173 4.340 0.000 0.000 0.210 68 L C 2.817 179.748 176.870 0.102 0.000 1.072 68 L CA 1.242 56.143 54.840 0.102 0.000 0.749 68 L CB -1.005 41.205 42.059 0.253 0.000 0.889 68 L HN 0.025 nan 8.230 nan 0.000 0.432 69 S N 0.362 116.136 115.700 0.123 0.000 2.428 69 S HA -0.230 4.240 4.470 0.000 0.000 0.240 69 S C 1.873 176.383 174.600 -0.149 0.000 1.036 69 S CA 1.998 60.214 58.200 0.026 0.000 1.009 69 S CB -0.381 62.743 63.200 -0.126 0.000 0.803 69 S HN 0.384 nan 8.310 nan 0.000 0.486 70 L N 0.047 121.174 121.223 -0.159 0.000 2.179 70 L HA 0.277 4.617 4.340 0.000 0.000 0.208 70 L C 1.890 178.575 176.870 -0.308 0.000 1.096 70 L CA 1.630 56.330 54.840 -0.233 0.000 0.779 70 L CB -0.539 41.442 42.059 -0.129 0.000 0.922 70 L HN 0.056 nan 8.230 nan 0.000 0.443 71 K N -1.891 118.409 120.400 -0.167 0.000 2.361 71 K HA 0.067 4.387 4.320 0.000 0.000 0.196 71 K C 0.051 176.652 176.600 0.002 0.000 1.039 71 K CA 0.634 56.874 56.287 -0.078 0.000 1.001 71 K CB -0.019 32.480 32.500 -0.002 0.000 0.795 71 K HN 0.356 nan 8.250 nan 0.000 0.495 72 H N -0.719 118.381 119.070 0.051 0.000 3.270 72 H HA -0.115 4.441 4.556 -0.000 0.000 0.215 72 H C -0.411 174.938 175.328 0.036 0.000 1.133 72 H CA 0.633 56.711 56.048 0.050 0.000 1.150 72 H CB -0.915 28.865 29.762 0.029 0.000 1.166 72 H HN 0.094 nan 8.280 nan 0.000 0.315 73 R N 0.519 121.089 120.500 0.118 0.000 2.856 73 R HA 0.752 5.092 4.340 0.000 0.000 0.258 73 R C 1.318 177.589 176.300 -0.049 0.000 1.066 73 R CA -0.573 55.554 56.100 0.045 0.000 1.045 73 R CB 1.492 31.820 30.300 0.047 0.000 1.178 73 R HN 0.284 nan 8.270 nan 0.000 0.499 74 I N -2.426 118.081 120.570 -0.105 0.000 3.617 74 I HA 0.547 4.717 4.170 0.000 0.000 0.283 74 I C -0.407 175.697 176.117 -0.023 0.000 1.160 74 I CA -1.351 59.799 61.300 -0.249 0.000 1.084 74 I CB 0.827 38.624 38.000 -0.339 0.000 1.365 74 I HN 0.117 nan 8.210 nan 0.000 0.494 75 L N 1.049 122.312 121.223 0.066 0.000 2.379 75 L HA 0.516 4.856 4.340 0.000 0.000 0.269 75 L C -2.302 174.817 176.870 0.415 0.000 1.084 75 L CA -1.645 53.345 54.840 0.250 0.000 0.802 75 L CB 0.578 42.821 42.059 0.306 0.000 1.175 75 L HN 0.323 nan 8.230 nan 0.000 0.448 76 P HA -0.001 nan 4.420 nan 0.000 0.269 76 P C 0.240 177.402 177.300 -0.231 0.000 1.209 76 P CA -0.276 62.836 63.100 0.021 0.000 0.776 76 P CB 0.585 32.280 31.700 -0.008 0.000 0.876 77 K N 2.524 122.578 120.400 -0.577 0.000 2.127 77 K HA -0.291 4.029 4.320 0.000 0.000 0.212 77 K C 0.880 176.968 176.600 -0.853 0.000 1.050 77 K CA 2.131 57.661 56.287 -1.262 0.000 0.929 77 K CB -0.149 31.868 32.500 -0.804 0.000 0.715 77 K HN 0.425 nan 8.250 nan 0.000 0.457 78 E N 0.178 120.145 120.200 -0.389 0.000 2.472 78 E HA -0.111 4.239 4.350 0.000 0.000 0.200 78 E C 1.128 177.690 176.600 -0.064 0.000 1.046 78 E CA 0.750 57.039 56.400 -0.186 0.000 0.871 78 E CB 0.144 29.777 29.700 -0.111 0.000 0.806 78 E HN 0.463 nan 8.360 nan 0.000 0.533 79 Q N -0.772 119.025 119.800 -0.005 0.000 2.217 79 Q HA 0.066 4.406 4.340 0.000 0.000 0.217 79 Q C -0.309 175.873 176.000 0.304 0.000 0.844 79 Q CA -0.318 55.571 55.803 0.143 0.000 0.957 79 Q CB 0.405 29.238 28.738 0.159 0.000 1.127 79 Q HN 0.219 nan 8.270 nan 0.000 0.503 80 W N 1.649 122.975 121.300 0.042 0.000 2.150 80 W HA 0.150 4.810 4.660 0.000 0.000 0.341 80 W C 0.526 177.099 176.519 0.090 0.000 1.276 80 W CA -1.288 56.093 57.345 0.060 0.000 1.238 80 W CB 0.139 29.623 29.460 0.040 0.000 1.128 80 W HN -0.272 nan 8.180 nan 0.000 0.581 81 V N 3.204 123.328 119.914 0.351 0.000 2.686 81 V HA 0.106 4.226 4.120 0.000 0.000 0.295 81 V C 0.308 176.579 176.094 0.295 0.000 1.055 81 V CA -0.685 61.790 62.300 0.291 0.000 1.050 81 V CB 0.249 32.272 31.823 0.334 0.000 0.984 81 V HN 0.297 nan 8.190 nan 0.000 0.482 82 K N 3.145 123.648 120.400 0.171 0.000 2.206 82 K HA 0.275 4.595 4.320 0.000 0.000 0.264 82 K C 0.422 176.969 176.600 -0.089 0.000 0.967 82 K CA -0.719 55.619 56.287 0.086 0.000 0.844 82 K CB 1.236 33.777 32.500 0.067 0.000 1.099 82 K HN 0.612 nan 8.250 nan 0.000 0.441 83 Y N 3.654 123.651 120.300 -0.505 0.000 2.170 83 Y HA -0.378 4.172 4.550 0.000 0.000 0.274 83 Y C 1.748 177.429 175.900 -0.365 0.000 1.253 83 Y CA 2.526 60.122 58.100 -0.840 0.000 1.133 83 Y CB 0.113 38.204 38.460 -0.615 0.000 0.941 83 Y HN 0.699 nan 8.280 nan 0.000 0.518 84 E N -0.382 119.596 120.200 -0.370 0.000 2.385 84 E HA -0.085 4.265 4.350 0.000 0.000 0.194 84 E C 1.018 177.493 176.600 -0.208 0.000 1.013 84 E CA 1.041 57.212 56.400 -0.382 0.000 0.866 84 E CB -0.385 29.182 29.700 -0.222 0.000 0.832 84 E HN 0.721 nan 8.360 nan 0.000 0.500 85 E N 1.405 121.533 120.200 -0.121 0.000 2.444 85 E HA 0.026 4.376 4.350 0.000 0.000 0.191 85 E C -0.051 176.537 176.600 -0.021 0.000 1.041 85 E CA -0.190 56.181 56.400 -0.048 0.000 0.883 85 E CB 0.260 29.960 29.700 -0.000 0.000 1.024 85 E HN 0.160 nan 8.360 nan 0.000 0.470 86 D N 2.880 123.252 120.400 -0.046 0.000 2.339 86 D HA -0.002 4.638 4.640 0.000 0.000 0.256 86 D C -0.406 175.882 176.300 -0.019 0.000 1.214 86 D CA -0.166 53.851 54.000 0.027 0.000 0.877 86 D CB 0.650 41.534 40.800 0.141 0.000 1.111 86 D HN 0.030 nan 8.370 nan 0.000 0.478 87 K N 3.974 124.354 120.400 -0.034 0.000 2.262 87 K HA 0.384 4.704 4.320 0.000 0.000 0.282 87 K C -2.331 174.188 176.600 -0.135 0.000 1.066 87 K CA -1.624 54.634 56.287 -0.048 0.000 0.901 87 K CB 1.383 33.885 32.500 0.003 0.000 1.089 87 K HN 0.126 nan 8.250 nan 0.000 0.476 88 P HA -0.023 nan 4.420 nan 0.000 0.238 88 P C -0.373 176.967 177.300 0.065 0.000 1.794 88 P CA -0.481 62.581 63.100 -0.063 0.000 1.088 88 P CB -0.282 31.425 31.700 0.013 0.000 1.923 89 Y N 0.985 121.313 120.300 0.047 0.000 2.571 89 Y HA 0.037 4.587 4.550 -0.000 0.000 0.294 89 Y C 1.215 177.139 175.900 0.039 0.000 1.141 89 Y CA 0.106 58.231 58.100 0.042 0.000 1.308 89 Y CB -1.155 37.307 38.460 0.004 0.000 1.002 89 Y HN 0.100 nan 8.280 nan 0.000 0.551 90 L N 0.071 121.681 121.223 0.645 0.000 2.577 90 L HA 0.226 4.566 4.340 0.000 0.000 0.225 90 L C 2.226 179.261 176.870 0.276 0.000 1.053 90 L CA 0.846 55.901 54.840 0.358 0.000 0.866 90 L CB -0.512 41.747 42.059 0.334 0.000 1.132 90 L HN 0.154 nan 8.230 nan 0.000 0.486 91 E N 0.181 120.504 120.200 0.206 0.000 2.164 91 E HA -0.279 4.071 4.350 0.000 0.000 0.206 91 E C -0.789 175.897 176.600 0.143 0.000 1.032 91 E CA 2.232 58.716 56.400 0.140 0.000 0.832 91 E CB -0.583 29.176 29.700 0.098 0.000 0.742 91 E HN 0.393 nan 8.360 nan 0.000 0.460 92 P HA -0.118 nan 4.420 nan 0.000 0.215 92 P C 0.655 178.002 177.300 0.078 0.000 1.157 92 P CA 1.169 64.330 63.100 0.102 0.000 0.859 92 P CB -0.134 31.612 31.700 0.076 0.000 0.786 93 Y N -0.794 119.525 120.300 0.031 0.000 2.224 93 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 93 Y C 2.278 178.182 175.900 0.007 0.000 1.146 93 Y CA 0.820 58.927 58.100 0.012 0.000 1.182 93 Y CB -1.418 37.044 38.460 0.004 0.000 0.983 93 Y HN -0.125 nan 8.280 nan 0.000 0.524 94 L N 0.746 122.082 121.223 0.187 0.000 1.976 94 L HA -0.192 4.148 4.340 0.000 0.000 0.209 94 L C 2.047 178.954 176.870 0.060 0.000 1.071 94 L CA 1.897 56.797 54.840 0.101 0.000 0.746 94 L CB -0.796 41.316 42.059 0.088 0.000 0.890 94 L HN 0.031 nan 8.230 nan 0.000 0.432 95 K N -0.735 119.698 120.400 0.054 0.000 2.228 95 K HA -0.269 4.051 4.320 0.000 0.000 0.205 95 K C 1.996 178.603 176.600 0.012 0.000 1.045 95 K CA 1.591 57.896 56.287 0.030 0.000 0.931 95 K CB -0.096 32.420 32.500 0.026 0.000 0.727 95 K HN 0.385 nan 8.250 nan 0.000 0.458 96 E N 0.643 120.845 120.200 0.004 0.000 2.051 96 E HA -0.090 4.260 4.350 0.000 0.000 0.189 96 E C 1.783 178.379 176.600 -0.007 0.000 0.979 96 E CA 0.809 57.198 56.400 -0.018 0.000 0.803 96 E CB -0.074 29.594 29.700 -0.054 0.000 0.761 96 E HN -0.033 nan 8.360 nan 0.000 0.451 97 V N 1.012 120.932 119.914 0.011 0.000 2.233 97 V HA -0.281 3.839 4.120 0.000 0.000 0.247 97 V C 2.466 178.562 176.094 0.004 0.000 1.050 97 V CA 2.063 64.368 62.300 0.008 0.000 1.010 97 V CB -0.476 31.359 31.823 0.019 0.000 0.637 97 V HN 0.345 nan 8.190 nan 0.000 0.444 98 I N -0.423 120.153 120.570 0.010 0.000 2.208 98 I HA -0.307 3.863 4.170 0.000 0.000 0.245 98 I C 2.732 178.854 176.117 0.008 0.000 1.097 98 I CA 2.051 63.358 61.300 0.010 0.000 1.363 98 I CB -0.420 37.590 38.000 0.016 0.000 1.051 98 I HN 0.263 nan 8.210 nan 0.000 0.413 99 R N 1.055 121.558 120.500 0.005 0.000 2.096 99 R HA -0.185 4.155 4.340 0.000 0.000 0.235 99 R C 2.093 178.391 176.300 -0.003 0.000 1.127 99 R CA 1.489 57.590 56.100 0.002 0.000 0.968 99 R CB -0.069 30.230 30.300 -0.003 0.000 0.861 99 R HN 0.396 nan 8.270 nan 0.000 0.440 100 E N -0.053 120.141 120.200 -0.012 0.000 2.028 100 E HA -0.220 4.130 4.350 0.000 0.000 0.191 100 E C 2.120 178.711 176.600 -0.016 0.000 0.988 100 E CA 1.001 57.388 56.400 -0.023 0.000 0.799 100 E CB -0.135 29.547 29.700 -0.029 0.000 0.755 100 E HN 0.290 nan 8.360 nan 0.000 0.447 101 R N 1.047 121.543 120.500 -0.007 0.000 2.080 101 R HA -0.143 4.197 4.340 0.000 0.000 0.236 101 R C 2.506 178.815 176.300 0.014 0.000 1.137 101 R CA 1.046 57.146 56.100 0.001 0.000 0.943 101 R CB -0.451 29.851 30.300 0.003 0.000 0.846 101 R HN 0.181 nan 8.270 nan 0.000 0.431 102 L N 0.779 122.013 121.223 0.018 0.000 2.151 102 L HA -0.285 4.055 4.340 0.000 0.000 0.215 102 L C 2.573 179.472 176.870 0.047 0.000 1.084 102 L CA 1.901 56.759 54.840 0.030 0.000 0.764 102 L CB -0.433 41.642 42.059 0.027 0.000 0.891 102 L HN 0.489 nan 8.230 nan 0.000 0.435 103 E N 0.110 120.334 120.200 0.040 0.000 2.005 103 E HA -0.219 4.131 4.350 0.000 0.000 0.191 103 E C 2.249 178.906 176.600 0.094 0.000 0.987 103 E CA 0.825 57.263 56.400 0.064 0.000 0.814 103 E CB -0.027 29.678 29.700 0.009 0.000 0.772 103 E HN 0.311 nan 8.360 nan 0.000 0.453 104 R N 0.476 120.995 120.500 0.032 0.000 2.159 104 R HA -0.261 4.079 4.340 0.000 0.000 0.252 104 R C 2.422 178.792 176.300 0.117 0.000 1.144 104 R CA 2.202 58.328 56.100 0.044 0.000 0.961 104 R CB -0.442 29.860 30.300 0.003 0.000 0.877 104 R HN 0.381 nan 8.270 nan 0.000 0.444 105 E N -0.079 120.173 120.200 0.086 0.000 2.051 105 E HA -0.152 4.198 4.350 0.000 0.000 0.192 105 E C 2.009 178.669 176.600 0.100 0.000 0.991 105 E CA 1.234 57.684 56.400 0.082 0.000 0.799 105 E CB -0.075 29.656 29.700 0.053 0.000 0.748 105 E HN 0.429 nan 8.360 nan 0.000 0.449 106 A N 0.717 123.605 122.820 0.114 0.000 2.067 106 A HA -0.131 4.189 4.320 0.000 0.000 0.217 106 A C 1.763 179.428 177.584 0.134 0.000 1.156 106 A CA 0.429 52.526 52.037 0.100 0.000 0.683 106 A CB -0.629 18.424 19.000 0.089 0.000 0.808 106 A HN 0.533 nan 8.150 nan 0.000 0.455 107 W N 1.137 122.436 121.300 -0.001 0.000 2.584 107 W HA 0.015 4.675 4.660 0.000 0.000 0.264 107 W C -0.097 176.421 176.519 -0.001 0.000 1.264 107 W CA 0.765 58.109 57.345 -0.001 0.000 1.306 107 W CB -0.132 29.327 29.460 -0.002 0.000 1.110 107 W HN 0.273 nan 8.180 nan 0.000 0.606 108 N N 2.356 121.176 118.700 0.200 0.000 2.878 108 N HA 0.042 4.782 4.740 0.000 0.000 0.282 108 N C -0.531 174.989 175.510 0.016 0.000 1.284 108 N CA 0.743 53.861 53.050 0.112 0.000 1.053 108 N CB 0.020 38.577 38.487 0.116 0.000 1.382 108 N HN 0.206 nan 8.380 nan 0.000 0.529 109 K N 0.000 120.366 120.400 -0.057 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 109 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543