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 3bn8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEAKELIKKX CDLQNSNEEI QKEXAGWSGV VQYKLDGYYF YVEYKSDGTC DATA SEQUENCE EFKEGVHSSP TFTVVAPPDF WLAVLKGQED PVSGFXXGKY RIEGNIXEAQ DATA SEQUENCE RLAGVIKKFQ 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 0.000 174.501 174.600 -0.165 0.000 1.055 2 S CA 0.000 57.995 58.200 -0.341 0.000 1.107 2 S CB 0.000 62.865 63.200 -0.559 0.000 0.593 3 E N 3.159 123.285 120.200 -0.122 0.000 2.152 3 E HA -0.032 4.318 4.350 0.000 0.000 0.192 3 E C 2.018 178.570 176.600 -0.080 0.000 0.983 3 E CA 1.181 57.527 56.400 -0.091 0.000 0.818 3 E CB -0.114 29.543 29.700 -0.071 0.000 0.758 3 E HN 0.771 nan 8.360 nan 0.000 0.467 4 A N 1.878 124.671 122.820 -0.045 0.000 1.883 4 A HA -0.267 4.054 4.320 0.000 0.000 0.217 4 A C 2.100 179.677 177.584 -0.012 0.000 1.186 4 A CA 1.987 54.043 52.037 0.032 0.000 0.624 4 A CB -0.518 18.580 19.000 0.164 0.000 0.822 4 A HN 0.177 nan 8.150 nan 0.000 0.444 5 K N -0.733 119.605 120.400 -0.103 0.000 2.057 5 K HA -0.182 4.138 4.320 0.000 0.000 0.207 5 K C 1.819 178.209 176.600 -0.350 0.000 1.049 5 K CA 1.553 57.618 56.287 -0.369 0.000 0.931 5 K CB -0.143 32.070 32.500 -0.478 0.000 0.714 5 K HN 0.374 nan 8.250 nan 0.000 0.440 6 E N 0.843 120.895 120.200 -0.247 0.000 2.110 6 E HA -0.181 4.170 4.350 0.000 0.000 0.193 6 E C 1.963 178.432 176.600 -0.218 0.000 0.988 6 E CA 0.698 56.949 56.400 -0.248 0.000 0.804 6 E CB -0.189 29.411 29.700 -0.166 0.000 0.745 6 E HN 0.251 nan 8.360 nan 0.000 0.458 7 L N 0.783 121.917 121.223 -0.149 0.000 2.109 7 L HA -0.035 4.305 4.340 0.000 0.000 0.207 7 L C 2.158 178.973 176.870 -0.092 0.000 1.086 7 L CA 1.127 55.903 54.840 -0.107 0.000 0.760 7 L CB -0.456 41.557 42.059 -0.076 0.000 0.910 7 L HN 0.023 nan 8.230 nan 0.000 0.437 8 I N -0.469 120.056 120.570 -0.075 0.000 2.179 8 I HA -0.347 3.823 4.170 0.000 0.000 0.242 8 I C 2.540 178.610 176.117 -0.079 0.000 1.088 8 I CA 1.568 62.871 61.300 0.004 0.000 1.357 8 I CB -0.299 37.760 38.000 0.098 0.000 1.051 8 I HN 0.273 nan 8.210 nan 0.000 0.409 9 K N 1.036 121.216 120.400 -0.367 0.000 2.009 9 K HA -0.142 4.179 4.320 0.000 0.000 0.210 9 K C 1.375 177.798 176.600 -0.295 0.000 1.049 9 K CA 1.160 57.063 56.287 -0.641 0.000 0.929 9 K CB 0.031 31.888 32.500 -1.073 0.000 0.714 9 K HN -0.069 nan 8.250 nan 0.000 0.440 13 D N 1.459 121.849 120.400 -0.017 0.000 2.123 13 D HA -0.133 4.507 4.640 0.000 0.000 0.196 13 D C 2.107 178.406 176.300 -0.002 0.000 0.992 13 D CA 1.567 55.556 54.000 -0.019 0.000 0.833 13 D CB -0.461 40.311 40.800 -0.047 0.000 0.954 13 D HN 0.386 nan 8.370 nan 0.000 0.455 14 L N 0.432 121.656 121.223 0.001 0.000 2.027 14 L HA -0.140 4.200 4.340 0.000 0.000 0.206 14 L C 2.602 179.489 176.870 0.028 0.000 1.074 14 L CA 2.170 57.016 54.840 0.010 0.000 0.745 14 L CB -1.105 40.958 42.059 0.007 0.000 0.898 14 L HN 0.202 nan 8.230 nan 0.000 0.433 15 Q N -0.716 119.112 119.800 0.048 0.000 2.096 15 Q HA -0.267 4.074 4.340 0.000 0.000 0.204 15 Q C 1.773 177.809 176.000 0.059 0.000 0.982 15 Q CA 2.405 58.251 55.803 0.070 0.000 0.850 15 Q CB -0.211 28.594 28.738 0.112 0.000 0.901 15 Q HN 0.682 nan 8.270 nan 0.000 0.422 16 N N -0.585 118.142 118.700 0.047 0.000 2.461 16 N HA -0.023 4.717 4.740 0.000 0.000 0.188 16 N C 0.807 176.333 175.510 0.027 0.000 1.134 16 N CA 1.074 54.147 53.050 0.039 0.000 0.878 16 N CB 0.419 38.925 38.487 0.032 0.000 0.972 16 N HN 0.367 nan 8.380 nan 0.000 0.456 17 S N -0.542 115.171 115.700 0.022 0.000 2.603 17 S HA 0.118 4.588 4.470 0.000 0.000 0.232 17 S C 0.499 175.109 174.600 0.016 0.000 1.016 17 S CA -0.448 57.761 58.200 0.015 0.000 0.976 17 S CB 0.370 63.574 63.200 0.006 0.000 0.921 17 S HN 0.034 nan 8.310 nan 0.000 0.516 18 N N 1.248 119.961 118.700 0.023 0.000 2.569 18 N HA 0.386 5.126 4.740 0.000 0.000 0.254 18 N C 0.807 176.334 175.510 0.029 0.000 1.004 18 N CA 0.713 53.777 53.050 0.023 0.000 0.904 18 N CB 1.392 39.892 38.487 0.022 0.000 1.165 18 N HN 0.258 nan 8.380 nan 0.000 0.513 19 E N 2.517 122.732 120.200 0.025 0.000 2.160 19 E HA -0.258 4.092 4.350 0.000 0.000 0.195 19 E C 1.413 178.031 176.600 0.030 0.000 0.991 19 E CA 1.891 58.307 56.400 0.028 0.000 0.810 19 E CB -0.414 29.299 29.700 0.022 0.000 0.742 19 E HN 0.819 nan 8.360 nan 0.000 0.466 20 E N -0.039 120.176 120.200 0.026 0.000 2.072 20 E HA -0.050 4.300 4.350 0.000 0.000 0.191 20 E C 1.949 178.568 176.600 0.031 0.000 0.985 20 E CA 1.239 57.654 56.400 0.025 0.000 0.801 20 E CB -0.300 29.411 29.700 0.018 0.000 0.750 20 E HN 0.617 nan 8.360 nan 0.000 0.452 21 I N 0.721 121.312 120.570 0.036 0.000 2.179 21 I HA -0.326 3.844 4.170 0.000 0.000 0.242 21 I C 2.595 178.749 176.117 0.061 0.000 1.088 21 I CA 1.526 62.854 61.300 0.047 0.000 1.357 21 I CB -0.409 37.623 38.000 0.054 0.000 1.051 21 I HN 0.198 nan 8.210 nan 0.000 0.409 22 Q N 0.914 120.753 119.800 0.064 0.000 2.077 22 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 22 Q C 2.651 178.693 176.000 0.069 0.000 0.989 22 Q CA 2.609 58.457 55.803 0.076 0.000 0.853 22 Q CB -0.519 28.259 28.738 0.065 0.000 0.907 22 Q HN 0.623 nan 8.270 nan 0.000 0.418 23 K N 1.675 122.106 120.400 0.052 0.000 2.032 23 K HA -0.149 4.171 4.320 0.000 0.000 0.209 23 K C 1.044 177.672 176.600 0.047 0.000 1.048 23 K CA 1.603 57.917 56.287 0.046 0.000 0.927 23 K CB -0.872 31.648 32.500 0.034 0.000 0.712 23 K HN 0.421 nan 8.250 nan 0.000 0.441 27 G N -1.668 107.211 108.800 0.132 0.000 2.175 27 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 27 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 27 G C -0.137 174.888 174.900 0.208 0.000 0.982 27 G CA 0.836 46.016 45.100 0.132 0.000 0.641 27 G HN 2.098 nan 8.290 nan 0.000 0.527 28 W N 1.611 122.927 121.300 0.026 0.000 2.883 28 W HA 0.666 5.327 4.660 0.001 0.000 0.335 28 W C 0.071 176.619 176.519 0.047 0.000 1.083 28 W CA -0.153 57.205 57.345 0.022 0.000 1.233 28 W CB 1.880 31.337 29.460 -0.005 0.000 1.412 28 W HN 0.658 nan 8.180 nan 0.000 0.490 29 S N 3.969 119.264 115.700 -0.675 0.000 2.526 29 S HA 0.992 5.462 4.470 0.000 0.000 0.293 29 S C -0.486 173.332 174.600 -1.304 0.000 1.092 29 S CA -0.284 57.538 58.200 -0.630 0.000 0.980 29 S CB 2.025 65.045 63.200 -0.300 0.000 1.048 29 S HN 1.208 nan 8.310 nan 0.000 0.483 30 G N 0.211 108.530 108.800 -0.802 0.000 2.342 30 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 30 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 30 G C -2.114 172.752 174.900 -0.056 0.000 1.313 30 G CA -0.476 44.281 45.100 -0.572 0.000 0.830 30 G HN 1.142 nan 8.290 nan 0.000 0.506 31 V N -0.045 119.814 119.914 -0.092 0.000 2.577 31 V HA 0.625 4.746 4.120 0.000 0.000 0.303 31 V C -0.435 175.518 176.094 -0.235 0.000 1.042 31 V CA -0.679 61.523 62.300 -0.162 0.000 0.872 31 V CB 1.660 33.140 31.823 -0.572 0.000 0.998 31 V HN 0.707 nan 8.190 nan 0.000 0.423 32 V N 4.279 124.088 119.914 -0.175 0.000 2.384 32 V HA 0.473 4.594 4.120 0.000 0.000 0.287 32 V C -0.215 175.607 176.094 -0.454 0.000 1.020 32 V CA -0.612 61.373 62.300 -0.526 0.000 0.850 32 V CB 1.594 33.145 31.823 -0.453 0.000 0.987 32 V HN 0.940 nan 8.190 nan 0.000 0.436 33 Q N 3.797 123.266 119.800 -0.552 0.000 2.241 33 Q HA 0.509 4.849 4.340 0.000 0.000 0.254 33 Q C -1.754 173.852 176.000 -0.656 0.000 0.917 33 Q CA -0.136 55.418 55.803 -0.415 0.000 0.919 33 Q CB 1.254 29.803 28.738 -0.315 0.000 1.237 33 Q HN 0.626 nan 8.270 nan 0.000 0.434 34 Y N 1.944 121.965 120.300 -0.464 0.000 2.377 34 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 34 Y C -0.452 175.195 175.900 -0.420 0.000 1.011 34 Y CA -0.714 57.032 58.100 -0.591 0.000 1.093 34 Y CB 2.041 39.832 38.460 -1.115 0.000 1.201 34 Y HN 0.426 nan 8.280 nan 0.000 0.455 35 K N 4.820 125.191 120.400 -0.049 0.000 2.621 35 K HA 0.438 4.758 4.320 0.000 0.000 0.233 35 K C -1.581 175.153 176.600 0.224 0.000 0.972 35 K CA -0.293 56.106 56.287 0.186 0.000 0.988 35 K CB 1.004 33.547 32.500 0.073 0.000 1.187 35 K HN 0.563 nan 8.250 nan 0.000 0.471 36 L N 3.050 124.459 121.223 0.310 0.000 2.313 36 L HA 0.244 4.584 4.340 0.000 0.000 0.273 36 L C -0.571 176.470 176.870 0.285 0.000 1.028 36 L CA -0.683 54.322 54.840 0.275 0.000 0.871 36 L CB 0.657 42.898 42.059 0.303 0.000 1.242 36 L HN 0.593 nan 8.230 nan 0.000 0.434 37 D N 3.524 124.064 120.400 0.233 0.000 2.740 37 D HA -0.191 4.450 4.640 0.000 0.000 0.231 37 D C 1.322 177.756 176.300 0.225 0.000 1.194 37 D CA 1.661 55.786 54.000 0.208 0.000 0.673 37 D CB -0.537 40.361 40.800 0.164 0.000 0.995 37 D HN 1.021 nan 8.370 nan 0.000 0.411 38 G N -0.847 108.051 108.800 0.164 0.000 2.189 38 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 38 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 38 G C 0.159 174.851 174.900 -0.348 0.000 0.975 38 G CA 0.381 45.351 45.100 -0.217 0.000 0.644 38 G HN 0.475 nan 8.290 nan 0.000 0.537 39 Y N 0.535 120.791 120.300 -0.075 0.000 2.404 39 Y HA 0.574 5.125 4.550 0.001 0.000 0.344 39 Y C 0.107 176.206 175.900 0.331 0.000 0.995 39 Y CA -0.906 57.252 58.100 0.098 0.000 1.201 39 Y CB 0.395 38.997 38.460 0.237 0.000 1.151 39 Y HN 0.159 nan 8.280 nan 0.000 0.517 40 Y N 5.397 125.887 120.300 0.317 0.000 2.352 40 Y HA 0.575 5.126 4.550 0.000 0.000 0.339 40 Y C -0.430 175.656 175.900 0.311 0.000 0.992 40 Y CA -2.212 56.005 58.100 0.194 0.000 1.100 40 Y CB 0.939 39.462 38.460 0.104 0.000 1.192 40 Y HN 0.485 nan 8.280 nan 0.000 0.458 41 F N 0.982 121.096 119.950 0.275 0.000 2.770 41 F HA 0.712 5.239 4.527 0.000 0.000 0.313 41 F C -2.051 173.815 175.800 0.109 0.000 1.154 41 F CA -2.136 55.887 58.000 0.038 0.000 0.923 41 F CB 1.198 40.122 39.000 -0.126 0.000 1.301 41 F HN 0.308 nan 8.300 nan 0.000 0.449 42 Y N -0.874 119.362 120.300 -0.107 0.000 2.615 42 Y HA 0.878 5.428 4.550 0.000 0.000 0.341 42 Y C -2.138 173.691 175.900 -0.118 0.000 1.089 42 Y CA -1.988 56.051 58.100 -0.102 0.000 1.049 42 Y CB 1.537 39.916 38.460 -0.135 0.000 1.296 42 Y HN 0.592 nan 8.280 nan 0.000 0.470 43 V N 1.885 121.866 119.914 0.111 0.000 2.444 43 V HA 0.344 4.465 4.120 0.000 0.000 0.294 43 V C -0.790 175.241 176.094 -0.105 0.000 1.022 43 V CA -0.916 61.350 62.300 -0.055 0.000 0.850 43 V CB 1.410 33.206 31.823 -0.044 0.000 0.992 43 V HN 0.808 nan 8.190 nan 0.000 0.426 44 E N 3.947 124.082 120.200 -0.107 0.000 2.167 44 E HA 0.418 4.768 4.350 0.000 0.000 0.284 44 E C -1.529 174.991 176.600 -0.134 0.000 1.016 44 E CA -0.348 56.027 56.400 -0.042 0.000 0.817 44 E CB 1.167 30.899 29.700 0.052 0.000 1.080 44 E HN 0.598 nan 8.360 nan 0.000 0.397 45 Y N 1.594 121.963 120.300 0.114 0.000 2.330 45 Y HA 0.408 4.958 4.550 0.000 0.000 0.336 45 Y C 0.820 176.765 175.900 0.075 0.000 1.036 45 Y CA -0.470 57.732 58.100 0.169 0.000 1.125 45 Y CB 1.128 39.819 38.460 0.386 0.000 1.194 45 Y HN 0.397 nan 8.280 nan 0.000 0.469 46 K N 0.478 121.011 120.400 0.222 0.000 2.156 46 K HA 0.431 4.752 4.320 0.000 0.000 0.254 46 K C 0.931 177.611 176.600 0.134 0.000 0.950 46 K CA -0.386 55.972 56.287 0.119 0.000 0.849 46 K CB 1.068 33.618 32.500 0.084 0.000 1.100 46 K HN 0.725 nan 8.250 nan 0.000 0.434 47 S N 1.257 117.000 115.700 0.071 0.000 2.392 47 S HA -0.181 4.289 4.470 0.000 0.000 0.232 47 S C 1.384 176.038 174.600 0.090 0.000 1.041 47 S CA 2.103 60.346 58.200 0.072 0.000 1.026 47 S CB -0.147 63.072 63.200 0.032 0.000 0.845 47 S HN 0.961 nan 8.310 nan 0.000 0.465 48 D N 0.031 120.480 120.400 0.080 0.000 2.363 48 D HA 0.154 4.794 4.640 0.000 0.000 0.226 48 D C 1.168 177.523 176.300 0.093 0.000 1.020 48 D CA 0.815 54.859 54.000 0.074 0.000 0.892 48 D CB -0.782 40.051 40.800 0.057 0.000 0.900 48 D HN 0.415 nan 8.370 nan 0.000 0.531 49 G N -0.077 108.801 108.800 0.130 0.000 2.141 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 49 G C 0.448 175.440 174.900 0.153 0.000 0.982 49 G CA 0.627 45.819 45.100 0.153 0.000 0.662 49 G HN 0.801 nan 8.290 nan 0.000 0.527 50 T N -2.173 112.461 114.554 0.133 0.000 2.884 50 T HA 0.787 5.137 4.350 0.000 0.000 0.277 50 T C 0.670 175.441 174.700 0.118 0.000 0.976 50 T CA 0.048 62.213 62.100 0.108 0.000 0.956 50 T CB 2.371 71.282 68.868 0.072 0.000 1.113 50 T HN 1.779 nan 8.240 nan 0.000 0.554 51 C N -1.013 118.324 119.300 0.061 0.000 3.318 51 C HA 0.831 5.291 4.460 0.000 0.000 0.322 51 C C -1.581 173.398 174.990 -0.019 0.000 1.398 51 C CA -0.934 58.071 59.018 -0.022 0.000 1.339 51 C CB 0.871 28.522 27.740 -0.148 0.000 1.668 51 C HN 1.053 nan 8.230 nan 0.000 0.462 52 E N 0.365 120.534 120.200 -0.052 0.000 2.241 52 E HA 0.402 4.752 4.350 0.000 0.000 0.263 52 E C -1.725 174.864 176.600 -0.018 0.000 0.882 52 E CA -0.168 56.228 56.400 -0.007 0.000 0.769 52 E CB 2.342 32.044 29.700 0.003 0.000 1.185 52 E HN 0.607 nan 8.360 nan 0.000 0.415 53 F N 3.753 123.643 119.950 -0.101 0.000 2.412 53 F HA 0.277 4.804 4.527 0.000 0.000 0.348 53 F C -0.243 175.453 175.800 -0.174 0.000 1.102 53 F CA 0.141 58.077 58.000 -0.106 0.000 1.196 53 F CB 0.467 39.423 39.000 -0.073 0.000 1.144 53 F HN 0.108 nan 8.300 nan 0.000 0.541 54 K N 4.906 124.743 120.400 -0.937 0.000 2.502 54 K HA 0.245 4.565 4.320 0.000 0.000 0.257 54 K C -1.054 175.058 176.600 -0.812 0.000 0.938 54 K CA -0.940 54.870 56.287 -0.796 0.000 0.819 54 K CB 2.049 33.882 32.500 -1.113 0.000 1.333 54 K HN 0.542 nan 8.250 nan 0.000 0.434 55 E N 0.737 120.744 120.200 -0.321 0.000 2.331 55 E HA 0.443 4.793 4.350 0.000 0.000 0.272 55 E C 0.783 177.408 176.600 0.042 0.000 1.036 55 E CA 0.317 56.676 56.400 -0.069 0.000 0.864 55 E CB 1.098 30.820 29.700 0.037 0.000 1.035 55 E HN 0.827 nan 8.360 nan 0.000 0.408 56 G N 1.083 109.996 108.800 0.190 0.000 2.445 56 G HA2 -0.190 3.771 3.960 0.000 0.000 0.212 56 G HA3 -0.190 3.771 3.960 0.000 0.000 0.212 56 G C -1.029 174.076 174.900 0.341 0.000 1.217 56 G CA -0.387 44.871 45.100 0.264 0.000 1.002 56 G HN 0.445 nan 8.290 nan 0.000 0.574 57 V N 1.495 121.551 119.914 0.237 0.000 2.483 57 V HA 0.540 4.660 4.120 0.000 0.000 0.297 57 V C 0.139 176.166 176.094 -0.111 0.000 1.027 57 V CA -0.792 61.535 62.300 0.044 0.000 0.855 57 V CB 1.533 33.319 31.823 -0.062 0.000 0.995 57 V HN 0.935 nan 8.190 nan 0.000 0.424 58 H N 3.278 122.024 119.070 -0.540 0.000 2.582 58 H HA 0.178 4.735 4.556 0.000 0.000 0.345 58 H C 1.252 176.357 175.328 -0.371 0.000 1.104 58 H CA 0.574 56.182 56.048 -0.733 0.000 1.390 58 H CB 2.060 31.090 29.762 -1.222 0.000 1.461 58 H HN 0.758 nan 8.280 nan 0.000 0.551 59 S N 2.175 117.596 115.700 -0.464 0.000 2.489 59 S HA -0.054 4.416 4.470 0.000 0.000 0.228 59 S C 0.870 175.414 174.600 -0.092 0.000 0.995 59 S CA 0.423 58.483 58.200 -0.234 0.000 0.934 59 S CB 0.255 63.306 63.200 -0.248 0.000 0.771 59 S HN 0.380 nan 8.310 nan 0.000 0.522 60 S N 2.826 118.586 115.700 0.100 0.000 2.564 60 S HA 0.405 4.875 4.470 0.000 0.000 0.141 60 S C -2.914 171.735 174.600 0.082 0.000 1.474 60 S CA -1.144 57.111 58.200 0.091 0.000 1.236 60 S CB 0.731 63.954 63.200 0.038 0.000 1.481 60 S HN 0.354 nan 8.310 nan 0.000 0.397 61 P HA 0.279 nan 4.420 nan 0.000 0.276 61 P C 0.885 178.091 177.300 -0.157 0.000 1.244 61 P CA -0.198 62.742 63.100 -0.267 0.000 0.801 61 P CB 0.624 32.147 31.700 -0.296 0.000 1.006 62 T N 0.507 114.964 114.554 -0.162 0.000 2.720 62 T HA -0.009 4.341 4.350 0.000 0.000 0.268 62 T C 0.675 175.474 174.700 0.166 0.000 1.037 62 T CA 1.607 63.719 62.100 0.020 0.000 1.144 62 T CB -0.652 68.291 68.868 0.125 0.000 0.864 62 T HN 0.684 nan 8.240 nan 0.000 0.444 63 F N -1.526 118.394 119.950 -0.049 0.000 2.741 63 F HA 0.630 5.157 4.527 0.000 0.000 0.311 63 F C -1.474 174.238 175.800 -0.147 0.000 1.149 63 F CA -1.364 56.588 58.000 -0.080 0.000 0.930 63 F CB 1.212 40.173 39.000 -0.064 0.000 1.312 63 F HN -0.397 nan 8.300 nan 0.000 0.450 64 T N 1.795 116.374 114.554 0.042 0.000 2.861 64 T HA 0.629 4.979 4.350 0.000 0.000 0.287 64 T C -1.299 173.387 174.700 -0.025 0.000 1.003 64 T CA -0.669 61.350 62.100 -0.135 0.000 0.977 64 T CB 1.923 70.716 68.868 -0.124 0.000 0.996 64 T HN 0.608 nan 8.240 nan 0.000 0.448 65 V N 3.868 123.666 119.914 -0.194 0.000 2.347 65 V HA 0.414 4.534 4.120 0.000 0.000 0.280 65 V C -0.239 175.788 176.094 -0.112 0.000 1.021 65 V CA -0.673 61.546 62.300 -0.136 0.000 0.847 65 V CB 1.430 33.000 31.823 -0.422 0.000 0.990 65 V HN 0.723 nan 8.190 nan 0.000 0.444 66 V N 4.642 124.581 119.914 0.041 0.000 2.313 66 V HA 0.862 4.982 4.120 0.000 0.000 0.278 66 V C 0.274 176.466 176.094 0.165 0.000 1.017 66 V CA -0.259 62.088 62.300 0.078 0.000 0.823 66 V CB 1.036 32.907 31.823 0.080 0.000 1.010 66 V HN 0.977 nan 8.190 nan 0.000 0.443 67 A N 6.617 129.527 122.820 0.149 0.000 2.515 67 A HA 0.963 5.283 4.320 0.000 0.000 0.298 67 A C -3.150 174.596 177.584 0.269 0.000 1.059 67 A CA -1.804 50.389 52.037 0.260 0.000 0.698 67 A CB 2.067 21.199 19.000 0.222 0.000 1.289 67 A HN 0.556 nan 8.150 nan 0.000 0.404 68 P HA 0.215 nan 4.420 nan 0.000 0.268 68 P C -1.994 175.489 177.300 0.305 0.000 1.204 68 P CA -0.880 62.380 63.100 0.267 0.000 0.768 68 P CB 0.336 32.190 31.700 0.257 0.000 0.842 69 P HA -0.219 nan 4.420 nan 0.000 0.216 69 P C 1.263 178.660 177.300 0.162 0.000 1.153 69 P CA 2.256 65.460 63.100 0.173 0.000 0.858 69 P CB -0.632 31.098 31.700 0.049 0.000 0.789 70 D N -1.233 119.255 120.400 0.146 0.000 2.097 70 D HA -0.207 4.433 4.640 0.000 0.000 0.197 70 D C 1.701 178.081 176.300 0.134 0.000 0.984 70 D CA 0.901 54.966 54.000 0.109 0.000 0.826 70 D CB -1.474 39.389 40.800 0.104 0.000 0.973 70 D HN 0.104 nan 8.370 nan 0.000 0.460 71 F N -0.652 119.370 119.950 0.120 0.000 2.126 71 F HA -0.071 4.456 4.527 0.000 0.000 0.299 71 F C 2.288 178.160 175.800 0.119 0.000 1.096 71 F CA 1.875 59.953 58.000 0.129 0.000 1.255 71 F CB -0.272 38.845 39.000 0.194 0.000 0.997 71 F HN 0.374 nan 8.300 nan 0.000 0.479 72 W N 0.087 121.333 121.300 -0.090 0.000 2.418 72 W HA -0.163 4.497 4.660 0.000 0.000 0.292 72 W C 2.165 178.572 176.519 -0.188 0.000 1.213 72 W CA 0.961 58.201 57.345 -0.175 0.000 1.283 72 W CB -0.483 28.987 29.460 0.017 0.000 1.119 72 W HN 0.130 nan 8.180 nan 0.000 0.542 73 L N 1.860 123.056 121.223 -0.045 0.000 2.043 73 L HA -0.197 4.143 4.340 0.000 0.000 0.212 73 L C 2.533 179.259 176.870 -0.240 0.000 1.075 73 L CA 2.883 57.651 54.840 -0.120 0.000 0.752 73 L CB -1.147 40.880 42.059 -0.054 0.000 0.891 73 L HN -0.066 nan 8.230 nan 0.000 0.432 74 A N -1.614 121.036 122.820 -0.284 0.000 1.972 74 A HA -0.127 4.193 4.320 0.000 0.000 0.219 74 A C 2.278 179.593 177.584 -0.448 0.000 1.169 74 A CA 1.753 53.602 52.037 -0.312 0.000 0.635 74 A CB -0.961 17.883 19.000 -0.259 0.000 0.810 74 A HN 0.304 nan 8.150 nan 0.000 0.446 75 V N 0.012 119.486 119.914 -0.733 0.000 2.427 75 V HA -0.216 3.904 4.120 0.000 0.000 0.248 75 V C 2.488 178.215 176.094 -0.613 0.000 1.051 75 V CA 1.840 63.648 62.300 -0.819 0.000 1.048 75 V CB -0.590 30.388 31.823 -1.409 0.000 0.666 75 V HN 0.583 nan 8.190 nan 0.000 0.456 76 L N -0.583 120.298 121.223 -0.571 0.000 2.156 76 L HA -0.093 4.248 4.340 0.000 0.000 0.208 76 L C 1.976 178.715 176.870 -0.218 0.000 1.095 76 L CA 1.332 55.967 54.840 -0.341 0.000 0.770 76 L CB -0.422 41.491 42.059 -0.244 0.000 0.914 76 L HN 0.250 nan 8.230 nan 0.000 0.439 77 K N 0.129 120.402 120.400 -0.213 0.000 2.469 77 K HA 0.194 4.515 4.320 0.000 0.000 0.201 77 K C 1.112 177.628 176.600 -0.141 0.000 1.028 77 K CA 0.502 56.700 56.287 -0.149 0.000 1.170 77 K CB 0.357 32.781 32.500 -0.128 0.000 0.874 77 K HN 0.319 nan 8.250 nan 0.000 0.507 78 G N 1.806 110.503 108.800 -0.171 0.000 2.168 78 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 78 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 78 G C 0.673 175.498 174.900 -0.124 0.000 0.977 78 G CA 0.490 45.507 45.100 -0.138 0.000 0.659 78 G HN 0.461 nan 8.290 nan 0.000 0.533 79 Q N -0.635 119.077 119.800 -0.148 0.000 2.432 79 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 79 Q C 0.513 176.446 176.000 -0.111 0.000 0.945 79 Q CA 0.785 56.520 55.803 -0.114 0.000 0.924 79 Q CB 0.300 28.973 28.738 -0.108 0.000 1.016 79 Q HN 0.552 nan 8.270 nan 0.000 0.503 80 E N 0.455 120.548 120.200 -0.179 0.000 2.331 80 E HA 0.134 4.484 4.350 0.000 0.000 0.275 80 E C -1.623 174.902 176.600 -0.124 0.000 0.895 80 E CA -0.541 55.779 56.400 -0.132 0.000 0.753 80 E CB 1.866 31.402 29.700 -0.274 0.000 1.216 80 E HN -0.050 nan 8.360 nan 0.000 0.434 81 D N 2.868 123.278 120.400 0.016 0.000 2.280 81 D HA 0.200 4.841 4.640 0.000 0.000 0.243 81 D C -1.587 174.809 176.300 0.160 0.000 1.129 81 D CA -2.153 51.874 54.000 0.046 0.000 0.848 81 D CB 1.373 42.214 40.800 0.068 0.000 1.107 81 D HN -0.025 nan 8.370 nan 0.000 0.471 82 P HA -0.113 nan 4.420 nan 0.000 0.222 82 P C 1.327 178.909 177.300 0.471 0.000 1.147 82 P CA 0.372 63.666 63.100 0.323 0.000 0.790 82 P CB 0.427 32.221 31.700 0.157 0.000 0.780 83 V N 1.104 121.182 119.914 0.274 0.000 2.273 83 V HA -0.174 3.946 4.120 0.000 0.000 0.242 83 V C 2.950 179.191 176.094 0.245 0.000 1.035 83 V CA 2.395 64.834 62.300 0.232 0.000 1.013 83 V CB -1.649 30.248 31.823 0.122 0.000 0.652 83 V HN 0.266 nan 8.190 nan 0.000 0.452 84 S N 1.260 117.072 115.700 0.187 0.000 2.370 84 S HA -0.138 4.332 4.470 0.000 0.000 0.226 84 S C 2.130 176.840 174.600 0.184 0.000 1.033 84 S CA 1.729 60.019 58.200 0.150 0.000 1.011 84 S CB -1.154 62.113 63.200 0.111 0.000 0.852 84 S HN 0.562 nan 8.310 nan 0.000 0.457 85 G N 1.543 110.529 108.800 0.310 0.000 2.491 85 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 85 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 85 G C 0.582 175.627 174.900 0.242 0.000 1.180 85 G CA 0.849 46.173 45.100 0.374 0.000 0.774 85 G HN 0.543 nan 8.290 nan 0.000 0.562 90 K N -0.092 120.170 120.400 -0.230 0.000 2.487 90 K HA 0.293 4.613 4.320 0.000 0.000 0.192 90 K C 0.330 176.835 176.600 -0.158 0.000 1.027 90 K CA 0.503 56.587 56.287 -0.338 0.000 1.054 90 K CB 0.139 32.183 32.500 -0.759 0.000 0.824 90 K HN 0.691 nan 8.250 nan 0.000 0.510 91 Y N -1.407 118.820 120.300 -0.121 0.000 2.779 91 Y HA 0.369 4.920 4.550 0.000 0.000 0.340 91 Y C -1.677 174.304 175.900 0.135 0.000 1.252 91 Y CA -1.997 56.140 58.100 0.061 0.000 1.072 91 Y CB 0.685 39.298 38.460 0.254 0.000 1.343 91 Y HN -0.164 nan 8.280 nan 0.000 0.450 92 R N 1.398 122.011 120.500 0.188 0.000 2.888 92 R HA 0.915 5.255 4.340 0.000 0.000 0.266 92 R C -1.860 174.565 176.300 0.209 0.000 1.020 92 R CA -0.981 55.193 56.100 0.124 0.000 0.963 92 R CB 2.629 32.970 30.300 0.067 0.000 1.197 92 R HN 0.770 nan 8.270 nan 0.000 0.481 93 I N 0.819 121.501 120.570 0.188 0.000 2.582 93 I HA 0.319 4.489 4.170 0.000 0.000 0.292 93 I C -0.784 175.376 176.117 0.070 0.000 1.066 93 I CA -0.827 60.528 61.300 0.092 0.000 1.053 93 I CB 2.541 40.466 38.000 -0.126 0.000 1.241 93 I HN 0.632 nan 8.210 nan 0.000 0.421 94 E N 4.037 124.278 120.200 0.067 0.000 2.199 94 E HA 0.728 5.079 4.350 0.000 0.000 0.265 94 E C -0.542 176.098 176.600 0.068 0.000 0.882 94 E CA -0.841 55.587 56.400 0.046 0.000 0.759 94 E CB 2.367 32.079 29.700 0.020 0.000 1.148 94 E HN 0.861 nan 8.360 nan 0.000 0.412 95 G N 2.407 111.235 108.800 0.047 0.000 2.931 95 G HA2 -0.118 3.843 3.960 0.000 0.000 0.675 95 G HA3 -0.118 3.843 3.960 0.000 0.000 0.675 95 G C -0.604 174.320 174.900 0.040 0.000 1.339 95 G CA -0.881 44.255 45.100 0.060 0.000 0.866 95 G HN 0.529 nan 8.290 nan 0.000 0.616 96 N N 0.501 119.219 118.700 0.030 0.000 2.241 96 N HA 0.112 4.853 4.740 0.000 0.000 0.238 96 N C 0.916 176.443 175.510 0.029 0.000 1.244 96 N CA -0.351 52.708 53.050 0.014 0.000 0.880 96 N CB 0.944 39.433 38.487 0.003 0.000 1.179 96 N HN 0.553 nan 8.380 nan 0.000 0.513 100 A N 1.156 123.991 122.820 0.025 0.000 1.902 100 A HA -0.248 4.072 4.320 0.000 0.000 0.217 100 A C 1.982 179.584 177.584 0.029 0.000 1.181 100 A CA 1.973 54.024 52.037 0.023 0.000 0.623 100 A CB -0.492 18.519 19.000 0.018 0.000 0.818 100 A HN 0.240 nan 8.150 nan 0.000 0.443 101 Q N -1.156 118.666 119.800 0.037 0.000 2.124 101 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 101 Q C 2.304 178.334 176.000 0.049 0.000 0.977 101 Q CA 1.741 57.568 55.803 0.041 0.000 0.850 101 Q CB -0.186 28.582 28.738 0.051 0.000 0.901 101 Q HN 0.627 nan 8.270 nan 0.000 0.429 102 R N 1.000 121.532 120.500 0.054 0.000 2.081 102 R HA -0.127 4.214 4.340 0.000 0.000 0.235 102 R C 1.857 178.186 176.300 0.048 0.000 1.131 102 R CA 1.374 57.505 56.100 0.052 0.000 0.960 102 R CB -0.503 29.823 30.300 0.042 0.000 0.856 102 R HN 0.226 nan 8.270 nan 0.000 0.436 103 L N 0.015 121.263 121.223 0.041 0.000 2.046 103 L HA -0.083 4.257 4.340 0.000 0.000 0.208 103 L C 2.594 179.493 176.870 0.049 0.000 1.077 103 L CA 1.433 56.298 54.840 0.041 0.000 0.747 103 L CB -0.694 41.381 42.059 0.027 0.000 0.896 103 L HN 0.377 nan 8.230 nan 0.000 0.432 104 A N 0.270 123.115 122.820 0.041 0.000 1.908 104 A HA -0.173 4.147 4.320 0.000 0.000 0.218 104 A C 2.397 180.012 177.584 0.052 0.000 1.181 104 A CA 1.977 54.038 52.037 0.041 0.000 0.627 104 A CB -1.346 17.671 19.000 0.030 0.000 0.818 104 A HN 0.459 nan 8.150 nan 0.000 0.445 105 G N -0.729 108.101 108.800 0.050 0.000 2.404 105 G HA2 -0.067 3.894 3.960 0.000 0.000 0.215 105 G HA3 -0.067 3.894 3.960 0.000 0.000 0.215 105 G C 1.514 176.451 174.900 0.062 0.000 1.174 105 G CA 1.161 46.290 45.100 0.048 0.000 0.780 105 G HN 0.322 nan 8.290 nan 0.000 0.537 106 V N 1.351 121.316 119.914 0.086 0.000 2.287 106 V HA -0.203 3.917 4.120 0.000 0.000 0.248 106 V C 2.794 179.037 176.094 0.249 0.000 1.053 106 V CA 1.739 64.126 62.300 0.145 0.000 1.027 106 V CB -0.432 31.488 31.823 0.161 0.000 0.646 106 V HN 0.399 nan 8.190 nan 0.000 0.447 107 I N -0.292 120.398 120.570 0.200 0.000 2.394 107 I HA -0.209 3.961 4.170 0.000 0.000 0.251 107 I C 2.555 178.794 176.117 0.204 0.000 1.136 107 I CA 1.226 62.665 61.300 0.232 0.000 1.425 107 I CB -0.415 37.650 38.000 0.108 0.000 1.079 107 I HN 0.134 nan 8.210 nan 0.000 0.425 108 K N 0.519 120.985 120.400 0.111 0.000 2.362 108 K HA -0.074 4.246 4.320 0.000 0.000 0.200 108 K C 1.836 178.451 176.600 0.025 0.000 1.046 108 K CA 0.798 57.122 56.287 0.062 0.000 0.952 108 K CB -0.413 32.107 32.500 0.033 0.000 0.753 108 K HN 0.469 nan 8.250 nan 0.000 0.466 109 K N -0.687 119.704 120.400 -0.017 0.000 2.366 109 K HA 0.083 4.404 4.320 0.000 0.000 0.198 109 K C 0.109 176.524 176.600 -0.308 0.000 1.044 109 K CA 0.644 56.815 56.287 -0.194 0.000 0.973 109 K CB 0.063 32.379 32.500 -0.307 0.000 0.767 109 K HN 0.252 nan 8.250 nan 0.000 0.475 110 F N 1.866 121.819 119.950 0.005 0.000 2.560 110 F HA 0.110 4.637 4.527 0.000 0.000 0.338 110 F C 0.365 176.167 175.800 0.003 0.000 1.201 110 F CA -0.653 57.349 58.000 0.004 0.000 1.291 110 F CB 0.229 39.231 39.000 0.003 0.000 1.627 110 F HN -0.231 nan 8.300 nan 0.000 0.588 111 Q N 0.000 119.857 119.800 0.095 0.000 2.315 111 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 111 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 111 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481