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 3gnj_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXSLEKLD TNTFEQLIYD EGKACLVXFS RKNCHVCQKV TPVLEELRLN DATA SEQUENCE YEESFGFYYV DVEEEKTLFQ RFSLKGVPQI LYFKDGEYKG KXAGDVEDDE DATA SEQUENCE VEQXIADVLE D 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 -2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 -2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 -1 N N 0.475 119.145 118.700 -0.050 0.000 2.469 -1 N HA 0.908 5.648 4.740 -0.000 0.000 0.286 -1 N C -0.425 175.056 175.510 -0.048 0.000 1.275 -1 N CA 0.032 53.054 53.050 -0.047 0.000 0.790 -1 N CB 1.992 40.446 38.487 -0.054 0.000 1.446 -1 N HN 0.483 nan 8.380 nan 0.000 0.501 3 L N 2.435 123.670 121.223 0.020 0.000 2.426 3 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 3 L C 0.933 177.906 176.870 0.171 0.000 1.169 3 L CA -0.115 54.778 54.840 0.088 0.000 0.836 3 L CB 0.540 42.658 42.059 0.097 0.000 1.112 3 L HN 0.476 nan 8.230 nan 0.000 0.465 4 E N 3.917 124.237 120.200 0.199 0.000 2.415 4 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 4 E C -0.381 176.382 176.600 0.272 0.000 1.016 4 E CA -0.098 56.446 56.400 0.241 0.000 0.924 4 E CB 0.524 30.420 29.700 0.326 0.000 0.961 4 E HN 0.311 nan 8.360 nan 0.000 0.459 5 K N 5.877 126.383 120.400 0.176 0.000 2.285 5 K HA 0.220 4.540 4.320 -0.000 0.000 0.286 5 K C -0.733 175.839 176.600 -0.047 0.000 1.072 5 K CA -0.447 55.883 56.287 0.071 0.000 0.913 5 K CB 0.486 33.031 32.500 0.074 0.000 1.067 5 K HN 0.549 nan 8.250 nan 0.000 0.479 6 L N 4.306 125.451 121.223 -0.131 0.000 2.322 6 L HA 0.299 4.639 4.340 -0.000 0.000 0.279 6 L C 0.146 176.922 176.870 -0.156 0.000 1.036 6 L CA -0.983 53.771 54.840 -0.143 0.000 0.807 6 L CB 1.349 43.322 42.059 -0.142 0.000 1.226 6 L HN 0.805 nan 8.230 nan 0.000 0.433 7 D N -0.005 120.334 120.400 -0.102 0.000 2.478 7 D HA 0.187 4.827 4.640 -0.000 0.000 0.263 7 D C 0.771 177.049 176.300 -0.037 0.000 1.153 7 D CA -0.639 53.310 54.000 -0.085 0.000 1.038 7 D CB 0.639 41.402 40.800 -0.063 0.000 1.120 7 D HN 0.385 nan 8.370 nan 0.000 0.564 8 T N -0.442 114.095 114.554 -0.029 0.000 2.720 8 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 8 T C 1.522 176.266 174.700 0.074 0.000 1.037 8 T CA 1.936 64.045 62.100 0.015 0.000 1.144 8 T CB -0.547 68.319 68.868 -0.004 0.000 0.864 8 T HN 0.627 nan 8.240 nan 0.000 0.444 9 N N 0.858 119.576 118.700 0.030 0.000 2.043 9 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 9 N C 1.711 177.227 175.510 0.010 0.000 1.037 9 N CA 2.157 55.221 53.050 0.024 0.000 0.851 9 N CB -0.542 37.944 38.487 -0.001 0.000 1.027 9 N HN 0.255 nan 8.380 nan 0.000 0.422 10 T N -0.536 114.004 114.554 -0.023 0.000 2.951 10 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 10 T C 1.394 176.006 174.700 -0.146 0.000 1.073 10 T CA 0.624 62.671 62.100 -0.088 0.000 1.134 10 T CB -0.483 68.317 68.868 -0.113 0.000 0.884 10 T HN 0.294 nan 8.240 nan 0.000 0.479 11 F N 2.312 122.126 119.950 -0.227 0.000 2.069 11 F HA -0.107 4.420 4.527 0.000 0.000 0.298 11 F C 2.248 177.894 175.800 -0.257 0.000 1.113 11 F CA 1.484 59.312 58.000 -0.286 0.000 1.214 11 F CB -0.273 38.601 39.000 -0.209 0.000 0.978 11 F HN 0.135 nan 8.300 nan 0.000 0.474 12 E N -0.307 120.002 120.200 0.181 0.000 2.058 12 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 12 E C 2.284 178.881 176.600 -0.005 0.000 0.997 12 E CA 1.516 58.040 56.400 0.207 0.000 0.801 12 E CB -0.365 29.488 29.700 0.255 0.000 0.746 12 E HN 0.582 nan 8.360 nan 0.000 0.450 13 Q N 0.306 120.068 119.800 -0.063 0.000 2.030 13 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 13 Q C 2.279 178.171 176.000 -0.180 0.000 0.986 13 Q CA 1.259 57.006 55.803 -0.093 0.000 0.843 13 Q CB 0.023 28.704 28.738 -0.094 0.000 0.904 13 Q HN 0.295 nan 8.270 nan 0.000 0.420 14 L N -0.582 120.452 121.223 -0.315 0.000 2.127 14 L HA -0.127 4.213 4.340 -0.000 0.000 0.203 14 L C 2.133 178.730 176.870 -0.455 0.000 1.080 14 L CA 0.336 54.953 54.840 -0.371 0.000 0.768 14 L CB -0.075 41.674 42.059 -0.517 0.000 0.924 14 L HN 0.210 nan 8.230 nan 0.000 0.444 15 I N -1.697 118.420 120.570 -0.754 0.000 2.333 15 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 15 I C 1.906 177.608 176.117 -0.692 0.000 1.106 15 I CA 1.617 62.337 61.300 -0.968 0.000 1.411 15 I CB -0.227 36.637 38.000 -1.892 0.000 1.082 15 I HN 0.076 nan 8.210 nan 0.000 0.420 16 Y N -0.356 119.806 120.300 -0.231 0.000 2.382 16 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 16 Y C 2.246 178.102 175.900 -0.073 0.000 1.151 16 Y CA 0.249 58.288 58.100 -0.102 0.000 1.198 16 Y CB -0.825 37.605 38.460 -0.051 0.000 1.195 16 Y HN 0.016 nan 8.280 nan 0.000 0.530 17 D N 0.480 120.914 120.400 0.058 0.000 2.078 17 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 17 D C 1.649 177.944 176.300 -0.009 0.000 0.990 17 D CA 1.687 55.700 54.000 0.021 0.000 0.827 17 D CB -0.194 40.603 40.800 -0.004 0.000 0.975 17 D HN 0.400 nan 8.370 nan 0.000 0.451 18 E N -0.665 119.502 120.200 -0.054 0.000 2.371 18 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 18 E C 0.922 177.492 176.600 -0.050 0.000 1.012 18 E CA 0.403 56.772 56.400 -0.052 0.000 0.860 18 E CB 0.287 29.947 29.700 -0.068 0.000 0.811 18 E HN 0.288 nan 8.360 nan 0.000 0.502 19 G N 2.602 111.357 108.800 -0.074 0.000 2.221 19 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 19 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 19 G C -0.022 174.840 174.900 -0.064 0.000 1.041 19 G CA 0.097 45.168 45.100 -0.050 0.000 0.807 19 G HN 0.018 nan 8.290 nan 0.000 0.502 20 K N 0.025 120.352 120.400 -0.122 0.000 2.485 20 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 20 K C 0.890 177.409 176.600 -0.135 0.000 0.990 20 K CA 0.591 56.812 56.287 -0.109 0.000 0.994 20 K CB 0.804 33.242 32.500 -0.102 0.000 0.906 20 K HN 0.699 nan 8.250 nan 0.000 0.488 21 A N 3.032 125.755 122.820 -0.162 0.000 2.395 21 A HA 0.324 4.644 4.320 -0.000 0.000 0.286 21 A C 0.298 177.314 177.584 -0.947 0.000 1.193 21 A CA -0.483 51.372 52.037 -0.303 0.000 0.852 21 A CB -0.620 18.351 19.000 -0.048 0.000 1.118 21 A HN 0.868 nan 8.150 nan 0.000 0.524 22 C N 1.472 120.103 119.300 -1.114 0.000 3.295 22 C HA 0.835 5.295 4.460 -0.000 0.000 0.341 22 C C -1.070 173.496 174.990 -0.707 0.000 1.418 22 C CA -0.963 57.286 59.018 -1.281 0.000 1.240 22 C CB 0.318 27.819 27.740 -0.398 0.000 1.562 22 C HN 1.374 nan 8.230 nan 0.000 0.457 23 L N 0.473 121.389 121.223 -0.512 0.000 2.323 23 L HA 1.069 5.409 4.340 -0.000 0.000 0.265 23 L C -0.384 176.423 176.870 -0.105 0.000 1.012 23 L CA -0.610 54.014 54.840 -0.359 0.000 0.820 23 L CB 1.100 42.786 42.059 -0.621 0.000 1.334 23 L HN 0.745 nan 8.230 nan 0.000 0.427 27 S N 2.058 117.934 115.700 0.294 0.000 2.727 27 S HA 0.948 5.418 4.470 -0.000 0.000 0.278 27 S C -1.280 173.420 174.600 0.168 0.000 1.186 27 S CA -1.383 56.953 58.200 0.226 0.000 0.836 27 S CB 2.681 66.013 63.200 0.220 0.000 1.186 27 S HN 0.622 nan 8.310 nan 0.000 0.499 28 R N 0.186 120.756 120.500 0.117 0.000 2.892 28 R HA 0.658 4.998 4.340 -0.000 0.000 0.265 28 R C 0.267 176.633 176.300 0.110 0.000 1.025 28 R CA -1.155 55.002 56.100 0.095 0.000 0.982 28 R CB 0.683 30.996 30.300 0.022 0.000 1.185 28 R HN 0.593 nan 8.270 nan 0.000 0.484 29 K N 0.356 120.820 120.400 0.107 0.000 2.152 29 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 29 K C 0.678 177.302 176.600 0.041 0.000 1.048 29 K CA 1.314 57.642 56.287 0.068 0.000 0.933 29 K CB -0.102 32.441 32.500 0.072 0.000 0.721 29 K HN 0.419 nan 8.250 nan 0.000 0.447 30 N N 0.417 119.150 118.700 0.056 0.000 2.398 30 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 30 N C -0.459 175.127 175.510 0.127 0.000 1.122 30 N CA 0.096 53.190 53.050 0.075 0.000 0.866 30 N CB -0.044 38.483 38.487 0.067 0.000 0.970 30 N HN 0.108 nan 8.380 nan 0.000 0.462 31 C N 0.916 120.280 119.300 0.107 0.000 2.394 31 C HA 0.208 4.668 4.460 -0.000 0.000 0.362 31 C C 1.884 176.984 174.990 0.183 0.000 1.268 31 C CA -0.519 58.581 59.018 0.137 0.000 1.828 31 C CB -0.603 27.193 27.740 0.093 0.000 2.442 31 C HN 0.439 nan 8.230 nan 0.000 0.549 32 H N 2.718 121.796 119.070 0.014 0.000 2.321 32 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 32 H C 2.002 177.339 175.328 0.014 0.000 1.087 32 H CA 2.269 58.324 56.048 0.011 0.000 1.319 32 H CB -0.245 29.524 29.762 0.012 0.000 1.379 32 H HN 0.565 nan 8.280 nan 0.000 0.501 33 V N -0.218 119.791 119.914 0.159 0.000 2.287 33 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 33 V C 2.664 178.802 176.094 0.073 0.000 1.053 33 V CA 1.807 64.165 62.300 0.097 0.000 1.027 33 V CB -0.766 31.109 31.823 0.086 0.000 0.646 33 V HN 0.575 nan 8.190 nan 0.000 0.447 34 C N -0.380 118.964 119.300 0.074 0.000 2.403 34 C HA -0.254 4.206 4.460 -0.000 0.000 0.277 34 C C 2.777 177.773 174.990 0.010 0.000 1.248 34 C CA 1.238 60.286 59.018 0.050 0.000 1.762 34 C CB -1.306 26.465 27.740 0.053 0.000 2.014 34 C HN 0.616 nan 8.230 nan 0.000 0.486 35 Q N 0.196 119.995 119.800 -0.002 0.000 2.297 35 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 35 Q C 2.210 178.192 176.000 -0.030 0.000 0.962 35 Q CA 0.968 56.746 55.803 -0.041 0.000 0.879 35 Q CB -0.106 28.581 28.738 -0.084 0.000 0.947 35 Q HN 0.671 nan 8.270 nan 0.000 0.462 36 K N 0.051 120.449 120.400 -0.003 0.000 2.167 36 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 36 K C 1.664 178.271 176.600 0.012 0.000 1.052 36 K CA 0.593 56.883 56.287 0.005 0.000 0.956 36 K CB 0.315 32.827 32.500 0.021 0.000 0.735 36 K HN -0.010 nan 8.250 nan 0.000 0.451 37 V N 0.586 120.514 119.914 0.022 0.000 2.591 37 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 37 V C 1.911 178.020 176.094 0.025 0.000 1.053 37 V CA 1.872 64.194 62.300 0.037 0.000 1.068 37 V CB -0.182 31.676 31.823 0.059 0.000 0.689 37 V HN 0.412 nan 8.190 nan 0.000 0.462 38 T N 0.820 115.371 114.554 -0.005 0.000 2.684 38 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 38 T C -0.102 174.583 174.700 -0.025 0.000 1.036 38 T CA 2.080 64.163 62.100 -0.030 0.000 1.148 38 T CB -1.139 67.678 68.868 -0.084 0.000 0.863 38 T HN 0.423 nan 8.240 nan 0.000 0.436 39 P HA 0.049 nan 4.420 nan 0.000 0.222 39 P C 1.423 178.712 177.300 -0.018 0.000 1.147 39 P CA 0.411 63.494 63.100 -0.029 0.000 0.790 39 P CB -0.105 31.580 31.700 -0.026 0.000 0.780 40 V N -0.711 119.206 119.914 0.005 0.000 2.488 40 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 40 V C 2.306 178.419 176.094 0.032 0.000 1.046 40 V CA 1.447 63.761 62.300 0.023 0.000 1.053 40 V CB -0.997 30.852 31.823 0.043 0.000 0.679 40 V HN 0.076 nan 8.190 nan 0.000 0.458 41 L N -0.350 120.902 121.223 0.048 0.000 2.056 41 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 41 L C 2.547 179.343 176.870 -0.123 0.000 1.078 41 L CA 1.609 56.497 54.840 0.080 0.000 0.749 41 L CB -0.688 41.475 42.059 0.172 0.000 0.901 41 L HN 0.374 nan 8.230 nan 0.000 0.433 42 E N 0.153 120.290 120.200 -0.104 0.000 2.110 42 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 42 E C 2.023 178.519 176.600 -0.173 0.000 0.988 42 E CA 1.303 57.609 56.400 -0.156 0.000 0.804 42 E CB -0.047 29.597 29.700 -0.092 0.000 0.745 42 E HN 0.491 nan 8.360 nan 0.000 0.458 43 E N 1.177 121.311 120.200 -0.111 0.000 2.051 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 43 E C 2.104 178.638 176.600 -0.110 0.000 0.991 43 E CA 0.791 57.139 56.400 -0.087 0.000 0.799 43 E CB -0.028 29.648 29.700 -0.041 0.000 0.748 43 E HN 0.203 nan 8.360 nan 0.000 0.449 44 L N 0.488 121.642 121.223 -0.116 0.000 2.141 44 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 44 L C 2.897 179.624 176.870 -0.239 0.000 1.094 44 L CA 0.959 55.775 54.840 -0.040 0.000 0.763 44 L CB -0.353 41.786 42.059 0.133 0.000 0.908 44 L HN 0.177 nan 8.230 nan 0.000 0.437 45 R N 0.137 120.171 120.500 -0.776 0.000 2.105 45 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 45 R C 2.226 178.344 176.300 -0.303 0.000 1.135 45 R CA 1.248 56.776 56.100 -0.954 0.000 0.967 45 R CB -0.102 29.669 30.300 -0.881 0.000 0.861 45 R HN 0.169 nan 8.270 nan 0.000 0.442 46 L N 1.720 122.812 121.223 -0.218 0.000 2.081 46 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 46 L C 1.718 178.515 176.870 -0.121 0.000 1.080 46 L CA 1.749 56.512 54.840 -0.129 0.000 0.754 46 L CB -1.054 40.941 42.059 -0.107 0.000 0.893 46 L HN 0.314 nan 8.230 nan 0.000 0.433 47 N N -1.713 116.892 118.700 -0.158 0.000 2.207 47 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 47 N C 1.503 176.785 175.510 -0.380 0.000 1.020 47 N CA 1.097 53.955 53.050 -0.320 0.000 0.858 47 N CB -0.344 37.826 38.487 -0.529 0.000 0.991 47 N HN 0.372 nan 8.380 nan 0.000 0.427 48 Y N 0.845 121.189 120.300 0.073 0.000 2.485 48 Y HA 0.179 4.729 4.550 -0.000 0.000 0.260 48 Y C 1.830 177.871 175.900 0.236 0.000 1.173 48 Y CA -0.446 57.776 58.100 0.203 0.000 1.252 48 Y CB 0.072 38.760 38.460 0.380 0.000 1.123 48 Y HN -0.062 nan 8.280 nan 0.000 0.524 49 E N 1.569 121.886 120.200 0.194 0.000 2.119 49 E HA -0.317 4.033 4.350 -0.000 0.000 0.221 49 E C 1.508 178.211 176.600 0.171 0.000 1.062 49 E CA 2.295 58.781 56.400 0.144 0.000 0.894 49 E CB 0.008 29.735 29.700 0.044 0.000 0.785 49 E HN 0.329 nan 8.360 nan 0.000 0.472 50 E N -1.510 118.771 120.200 0.135 0.000 2.481 50 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 50 E C 1.288 177.977 176.600 0.149 0.000 1.047 50 E CA 0.765 57.234 56.400 0.115 0.000 0.867 50 E CB 0.253 29.997 29.700 0.074 0.000 0.858 50 E HN 0.351 nan 8.360 nan 0.000 0.513 51 S N -1.436 114.403 115.700 0.232 0.000 2.559 51 S HA 0.255 4.725 4.470 -0.000 0.000 0.226 51 S C 0.050 174.866 174.600 0.359 0.000 1.030 51 S CA -0.618 57.740 58.200 0.263 0.000 0.956 51 S CB 0.413 63.783 63.200 0.283 0.000 0.900 51 S HN 0.063 nan 8.310 nan 0.000 0.510 52 F N 1.466 121.510 119.950 0.156 0.000 2.605 52 F HA 0.637 5.164 4.527 0.000 0.000 0.320 52 F C 0.116 175.911 175.800 -0.008 0.000 1.159 52 F CA -0.703 57.320 58.000 0.039 0.000 0.999 52 F CB 1.478 40.469 39.000 -0.014 0.000 1.258 52 F HN 0.169 nan 8.300 nan 0.000 0.464 53 G N 3.701 112.236 108.800 -0.441 0.000 2.432 53 G HA2 0.406 4.366 3.960 -0.000 0.000 0.257 53 G HA3 0.406 4.366 3.960 -0.000 0.000 0.257 53 G C -1.499 172.894 174.900 -0.845 0.000 1.238 53 G CA -0.152 44.572 45.100 -0.627 0.000 0.838 53 G HN 0.472 nan 8.290 nan 0.000 0.547 54 F N 1.707 121.191 119.950 -0.777 0.000 2.513 54 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 54 F C -0.656 174.870 175.800 -0.457 0.000 1.118 54 F CA -0.628 57.126 58.000 -0.411 0.000 1.037 54 F CB 1.388 40.308 39.000 -0.133 0.000 1.276 54 F HN 0.307 nan 8.300 nan 0.000 0.446 55 Y N 1.462 121.827 120.300 0.107 0.000 2.587 55 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 55 Y C -0.928 175.056 175.900 0.140 0.000 1.065 55 Y CA -1.817 56.334 58.100 0.085 0.000 1.126 55 Y CB 1.486 39.936 38.460 -0.016 0.000 1.279 55 Y HN 0.405 nan 8.280 nan 0.000 0.489 56 Y N 0.340 120.729 120.300 0.148 0.000 2.373 56 Y HA 0.719 5.269 4.550 -0.000 0.000 0.336 56 Y C -1.933 173.914 175.900 -0.089 0.000 0.979 56 Y CA -1.702 56.407 58.100 0.016 0.000 1.080 56 Y CB 1.250 39.730 38.460 0.033 0.000 1.190 56 Y HN 0.358 nan 8.280 nan 0.000 0.446 57 V N 6.335 125.901 119.914 -0.580 0.000 2.378 57 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 57 V C -0.682 174.967 176.094 -0.742 0.000 1.016 57 V CA -0.860 60.965 62.300 -0.791 0.000 0.840 57 V CB 1.459 32.698 31.823 -0.973 0.000 0.994 57 V HN 0.778 nan 8.190 nan 0.000 0.431 58 D N 4.013 123.936 120.400 -0.796 0.000 2.338 58 D HA 0.058 4.698 4.640 -0.000 0.000 0.255 58 D C 1.127 177.296 176.300 -0.218 0.000 1.237 58 D CA -0.082 53.693 54.000 -0.375 0.000 0.883 58 D CB 1.843 42.479 40.800 -0.273 0.000 1.087 58 D HN 0.422 nan 8.370 nan 0.000 0.485 59 V N 1.659 121.479 119.914 -0.156 0.000 3.141 59 V HA -0.061 4.059 4.120 -0.000 0.000 0.265 59 V C 1.436 177.397 176.094 -0.222 0.000 1.126 59 V CA 1.061 63.229 62.300 -0.221 0.000 1.141 59 V CB -0.562 30.918 31.823 -0.572 0.000 0.743 59 V HN 0.446 nan 8.190 nan 0.000 0.492 60 E N 0.405 120.513 120.200 -0.153 0.000 2.299 60 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 60 E C 1.929 178.487 176.600 -0.071 0.000 0.998 60 E CA 1.102 57.440 56.400 -0.103 0.000 0.851 60 E CB 0.132 29.791 29.700 -0.068 0.000 0.795 60 E HN 0.752 nan 8.360 nan 0.000 0.492 61 E N 0.426 120.578 120.200 -0.081 0.000 2.251 61 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 61 E C 0.360 176.923 176.600 -0.062 0.000 0.964 61 E CA 0.345 56.704 56.400 -0.068 0.000 0.868 61 E CB 0.583 30.233 29.700 -0.083 0.000 0.828 61 E HN -0.006 nan 8.360 nan 0.000 0.481 62 E N 1.065 121.222 120.200 -0.072 0.000 3.012 62 E HA 0.099 4.449 4.350 -0.000 0.000 0.228 62 E C 0.155 176.779 176.600 0.039 0.000 1.184 62 E CA -0.067 56.309 56.400 -0.039 0.000 1.407 62 E CB 0.540 30.185 29.700 -0.092 0.000 1.438 62 E HN 0.180 nan 8.360 nan 0.000 0.435 63 K N -0.010 120.412 120.400 0.036 0.000 2.103 63 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 63 K C 2.046 178.731 176.600 0.142 0.000 1.048 63 K CA 1.908 58.252 56.287 0.096 0.000 0.930 63 K CB -0.187 32.346 32.500 0.055 0.000 0.716 63 K HN 0.260 nan 8.250 nan 0.000 0.444 64 T N 0.418 115.018 114.554 0.076 0.000 2.777 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 64 T C 1.955 176.689 174.700 0.057 0.000 1.040 64 T CA 0.751 62.881 62.100 0.050 0.000 1.141 64 T CB -0.282 68.593 68.868 0.012 0.000 0.868 64 T HN 0.046 nan 8.240 nan 0.000 0.444 65 L N 0.033 121.303 121.223 0.078 0.000 2.056 65 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 65 L C 2.194 179.224 176.870 0.267 0.000 1.078 65 L CA 1.408 56.306 54.840 0.096 0.000 0.749 65 L CB -1.153 40.919 42.059 0.020 0.000 0.901 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 F N -0.251 119.798 119.950 0.165 0.000 2.126 66 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 66 F C 2.601 178.432 175.800 0.052 0.000 1.096 66 F CA 1.937 60.022 58.000 0.142 0.000 1.255 66 F CB -0.369 38.712 39.000 0.136 0.000 0.997 66 F HN 0.198 nan 8.300 nan 0.000 0.479 67 Q N 0.455 120.310 119.800 0.091 0.000 2.119 67 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 67 Q C 2.462 178.388 176.000 -0.123 0.000 0.972 67 Q CA 1.282 57.059 55.803 -0.043 0.000 0.847 67 Q CB -0.283 28.474 28.738 0.032 0.000 0.903 67 Q HN 0.427 nan 8.270 nan 0.000 0.433 68 R N -0.856 119.566 120.500 -0.130 0.000 2.120 68 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 68 R C 1.743 177.793 176.300 -0.416 0.000 1.123 68 R CA 0.938 56.879 56.100 -0.265 0.000 0.975 68 R CB -0.125 29.982 30.300 -0.322 0.000 0.866 68 R HN 0.196 nan 8.270 nan 0.000 0.446 69 F N -0.054 119.769 119.950 -0.212 0.000 2.797 69 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 69 F C 1.221 176.869 175.800 -0.253 0.000 1.130 69 F CA 0.169 58.014 58.000 -0.259 0.000 1.387 69 F CB 0.266 39.001 39.000 -0.441 0.000 1.107 69 F HN -0.163 nan 8.300 nan 0.000 0.577 70 S N 0.680 116.279 115.700 -0.168 0.000 3.635 70 S HA -0.182 4.288 4.470 -0.000 0.000 0.328 70 S C 0.251 174.697 174.600 -0.257 0.000 1.135 70 S CA -0.132 57.965 58.200 -0.173 0.000 0.942 70 S CB -1.623 61.535 63.200 -0.069 0.000 0.930 70 S HN 0.206 nan 8.310 nan 0.000 0.512 71 L N 0.898 121.802 121.223 -0.533 0.000 2.397 71 L HA 0.305 4.645 4.340 -0.000 0.000 0.271 71 L C 0.971 177.542 176.870 -0.499 0.000 1.148 71 L CA 0.226 54.710 54.840 -0.593 0.000 0.825 71 L CB 0.597 42.086 42.059 -0.951 0.000 1.117 71 L HN 0.335 nan 8.230 nan 0.000 0.456 72 K N 0.630 120.952 120.400 -0.131 0.000 2.896 72 K HA 0.607 4.927 4.320 -0.000 0.000 0.210 72 K C -0.191 176.499 176.600 0.151 0.000 1.116 72 K CA -0.479 55.822 56.287 0.024 0.000 1.050 72 K CB 0.944 33.447 32.500 0.005 0.000 0.812 72 K HN 0.691 nan 8.250 nan 0.000 0.462 73 G N -0.100 108.881 108.800 0.301 0.000 2.350 73 G HA2 0.317 4.277 3.960 -0.000 0.000 0.304 73 G HA3 0.317 4.277 3.960 -0.000 0.000 0.304 73 G C -1.525 173.544 174.900 0.282 0.000 1.421 73 G CA -0.421 44.828 45.100 0.249 0.000 0.934 73 G HN 0.593 nan 8.290 nan 0.000 0.632 74 V N -2.457 117.575 119.914 0.195 0.000 3.130 74 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 74 V C -2.401 173.774 176.094 0.136 0.000 1.158 74 V CA -1.918 60.494 62.300 0.187 0.000 1.029 74 V CB 1.982 33.895 31.823 0.150 0.000 1.057 74 V HN 0.955 nan 8.190 nan 0.000 0.436 75 P HA 0.424 nan 4.420 nan 0.000 0.277 75 P C -1.347 176.061 177.300 0.179 0.000 1.240 75 P CA -0.166 63.035 63.100 0.169 0.000 0.798 75 P CB 1.014 32.798 31.700 0.139 0.000 0.979 76 Q N 1.354 121.289 119.800 0.226 0.000 2.359 76 Q HA 0.538 4.878 4.340 -0.000 0.000 0.274 76 Q C -0.718 175.416 176.000 0.223 0.000 1.074 76 Q CA -0.777 55.141 55.803 0.192 0.000 0.810 76 Q CB 2.482 31.309 28.738 0.148 0.000 1.342 76 Q HN 0.438 nan 8.270 nan 0.000 0.427 77 I N 3.193 123.868 120.570 0.175 0.000 2.330 77 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 77 I C -0.546 175.616 176.117 0.076 0.000 1.001 77 I CA -0.463 60.905 61.300 0.114 0.000 1.193 77 I CB 0.882 38.914 38.000 0.054 0.000 1.345 77 I HN 0.274 nan 8.210 nan 0.000 0.461 78 L N 6.579 127.827 121.223 0.040 0.000 2.325 78 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 78 L C -1.025 175.678 176.870 -0.277 0.000 1.023 78 L CA -0.859 53.965 54.840 -0.027 0.000 0.811 78 L CB 1.147 43.093 42.059 -0.190 0.000 1.249 78 L HN 0.455 nan 8.230 nan 0.000 0.431 79 Y N 1.599 121.704 120.300 -0.325 0.000 2.409 79 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 79 Y C -0.442 175.086 175.900 -0.621 0.000 1.033 79 Y CA -0.509 57.433 58.100 -0.264 0.000 1.094 79 Y CB 2.028 40.452 38.460 -0.059 0.000 1.210 79 Y HN 0.283 nan 8.280 nan 0.000 0.456 80 F N 1.465 121.520 119.950 0.175 0.000 2.588 80 F HA 0.633 5.160 4.527 -0.000 0.000 0.310 80 F C -0.519 175.293 175.800 0.020 0.000 1.082 80 F CA -1.254 56.794 58.000 0.081 0.000 0.929 80 F CB 2.438 41.383 39.000 -0.092 0.000 1.254 80 F HN 0.210 nan 8.300 nan 0.000 0.455 81 K N 1.119 121.646 120.400 0.212 0.000 2.557 81 K HA 0.280 4.600 4.320 -0.000 0.000 0.257 81 K C -1.426 175.245 176.600 0.118 0.000 0.933 81 K CA -0.508 55.850 56.287 0.118 0.000 0.820 81 K CB 1.487 34.060 32.500 0.123 0.000 1.330 81 K HN 0.663 nan 8.250 nan 0.000 0.432 82 D N 2.534 122.979 120.400 0.074 0.000 2.811 82 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 82 D C 0.645 177.016 176.300 0.117 0.000 1.157 82 D CA 2.006 56.053 54.000 0.078 0.000 0.716 82 D CB -1.153 39.696 40.800 0.080 0.000 1.077 82 D HN 1.086 nan 8.370 nan 0.000 0.428 83 G N -0.496 108.377 108.800 0.122 0.000 2.184 83 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 83 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 83 G C 0.105 175.225 174.900 0.367 0.000 0.975 83 G CA 0.677 45.908 45.100 0.220 0.000 0.642 83 G HN 0.508 nan 8.290 nan 0.000 0.536 84 E N -0.512 119.880 120.200 0.320 0.000 2.231 84 E HA 0.430 4.780 4.350 -0.000 0.000 0.277 84 E C -0.590 176.312 176.600 0.504 0.000 0.999 84 E CA -0.898 55.723 56.400 0.368 0.000 0.827 84 E CB 1.347 31.183 29.700 0.227 0.000 1.101 84 E HN 0.354 nan 8.360 nan 0.000 0.393 85 Y N 3.263 123.778 120.300 0.359 0.000 2.404 85 Y HA 0.074 4.624 4.550 0.000 0.000 0.344 85 Y C 0.637 176.545 175.900 0.014 0.000 0.995 85 Y CA -0.340 57.867 58.100 0.177 0.000 1.201 85 Y CB 0.409 39.094 38.460 0.375 0.000 1.151 85 Y HN 0.408 nan 8.280 nan 0.000 0.517 86 K N 4.384 124.763 120.400 -0.034 0.000 2.367 86 K HA 0.336 4.656 4.320 -0.000 0.000 0.195 86 K C 0.258 176.737 176.600 -0.202 0.000 1.060 86 K CA 0.476 56.709 56.287 -0.091 0.000 1.022 86 K CB 1.464 33.972 32.500 0.013 0.000 0.894 86 K HN 0.831 nan 8.250 nan 0.000 0.540 87 G N 0.835 109.487 108.800 -0.245 0.000 2.387 87 G HA2 0.352 4.312 3.960 -0.000 0.000 0.294 87 G HA3 0.352 4.312 3.960 -0.000 0.000 0.294 87 G C -1.798 173.098 174.900 -0.006 0.000 1.509 87 G CA -0.552 44.420 45.100 -0.214 0.000 0.806 87 G HN -0.051 nan 8.290 nan 0.000 0.546 91 G N 0.524 109.379 108.800 0.092 0.000 2.584 91 G HA2 0.177 4.137 3.960 -0.000 0.000 0.229 91 G HA3 0.177 4.137 3.960 -0.000 0.000 0.229 91 G C -0.352 174.593 174.900 0.076 0.000 1.320 91 G CA 0.483 45.630 45.100 0.079 0.000 0.891 91 G HN 1.743 nan 8.290 nan 0.000 0.573 92 D N 1.095 121.533 120.400 0.063 0.000 2.348 92 D HA 0.411 5.051 4.640 -0.000 0.000 0.259 92 D C 1.047 177.381 176.300 0.056 0.000 1.296 92 D CA 0.593 54.627 54.000 0.057 0.000 0.931 92 D CB 0.247 41.076 40.800 0.048 0.000 1.067 92 D HN 1.095 nan 8.370 nan 0.000 0.503 93 V N 1.407 121.359 119.914 0.064 0.000 2.716 93 V HA 0.609 4.729 4.120 -0.000 0.000 0.304 93 V C 0.243 176.370 176.094 0.055 0.000 1.053 93 V CA -1.016 61.323 62.300 0.065 0.000 0.984 93 V CB 1.691 33.568 31.823 0.090 0.000 1.021 93 V HN 0.363 nan 8.190 nan 0.000 0.467 94 E N 1.699 121.926 120.200 0.046 0.000 2.214 94 E HA 0.266 4.616 4.350 -0.000 0.000 0.274 94 E C 0.741 177.368 176.600 0.045 0.000 0.977 94 E CA -0.114 56.309 56.400 0.039 0.000 0.827 94 E CB 1.563 31.279 29.700 0.027 0.000 1.130 94 E HN 0.892 nan 8.360 nan 0.000 0.394 95 D N 2.913 123.339 120.400 0.044 0.000 2.133 95 D HA -0.288 4.352 4.640 -0.000 0.000 0.195 95 D C 0.939 177.266 176.300 0.045 0.000 0.997 95 D CA 1.967 55.999 54.000 0.053 0.000 0.840 95 D CB -0.410 40.419 40.800 0.049 0.000 0.947 95 D HN 0.647 nan 8.370 nan 0.000 0.452 96 D N 0.528 120.945 120.400 0.029 0.000 2.149 96 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 96 D C 1.987 178.286 176.300 -0.003 0.000 0.972 96 D CA 1.272 55.281 54.000 0.015 0.000 0.835 96 D CB -0.856 39.950 40.800 0.010 0.000 0.966 96 D HN 0.524 nan 8.370 nan 0.000 0.476 97 E N 0.632 120.833 120.200 0.002 0.000 2.065 97 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 97 E C 2.044 178.633 176.600 -0.018 0.000 1.016 97 E CA 1.925 58.318 56.400 -0.011 0.000 0.818 97 E CB 0.023 29.728 29.700 0.009 0.000 0.749 97 E HN 0.172 nan 8.360 nan 0.000 0.453 98 V N 0.987 120.921 119.914 0.034 0.000 2.295 98 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 98 V C 2.342 178.418 176.094 -0.031 0.000 1.049 98 V CA 2.214 64.561 62.300 0.077 0.000 1.024 98 V CB -0.619 31.293 31.823 0.148 0.000 0.648 98 V HN 0.317 nan 8.190 nan 0.000 0.447 99 E N -0.272 119.907 120.200 -0.035 0.000 2.153 99 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 99 E C 1.530 178.040 176.600 -0.149 0.000 0.988 99 E CA 0.661 57.001 56.400 -0.100 0.000 0.811 99 E CB 0.093 29.803 29.700 0.016 0.000 0.746 99 E HN 0.616 nan 8.360 nan 0.000 0.466 103 A N 0.925 123.554 122.820 -0.319 0.000 1.908 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 103 A C 1.673 179.186 177.584 -0.117 0.000 1.181 103 A CA 2.497 54.434 52.037 -0.165 0.000 0.627 103 A CB -0.492 18.447 19.000 -0.103 0.000 0.818 103 A HN 0.461 nan 8.150 nan 0.000 0.445 104 D N -0.500 119.815 120.400 -0.142 0.000 2.183 104 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 104 D C 2.036 178.296 176.300 -0.066 0.000 0.969 104 D CA 1.192 55.129 54.000 -0.106 0.000 0.842 104 D CB -0.286 40.430 40.800 -0.140 0.000 0.957 104 D HN 0.251 nan 8.370 nan 0.000 0.484 105 V N 0.991 120.870 119.914 -0.058 0.000 2.323 105 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 105 V C 2.616 178.769 176.094 0.098 0.000 1.041 105 V CA 0.897 63.235 62.300 0.063 0.000 1.025 105 V CB -0.329 31.625 31.823 0.218 0.000 0.656 105 V HN 0.204 nan 8.190 nan 0.000 0.451 106 L N -0.161 121.100 121.223 0.063 0.000 2.131 106 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 106 L C 2.548 179.458 176.870 0.066 0.000 1.092 106 L CA 1.349 56.245 54.840 0.094 0.000 0.759 106 L CB -0.388 41.709 42.059 0.064 0.000 0.903 106 L HN 0.410 nan 8.230 nan 0.000 0.435 107 E N -0.632 119.586 120.200 0.031 0.000 2.400 107 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 107 E C 0.220 176.835 176.600 0.026 0.000 1.012 107 E CA 0.179 56.596 56.400 0.027 0.000 0.875 107 E CB 0.040 29.747 29.700 0.012 0.000 0.859 107 E HN 0.442 nan 8.360 nan 0.000 0.498 108 D N 0.000 120.415 120.400 0.026 0.000 6.856 108 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 108 D CA 0.000 54.015 54.000 0.025 0.000 0.868 108 D CB 0.000 40.823 40.800 0.039 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683