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 2ad8_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.844 175.900 -0.094 0.000 0.000 1 Y CA 0.000 58.016 58.100 -0.141 0.000 0.000 1 Y CB 0.000 38.336 38.460 -0.207 0.000 0.000 2 D N 1.513 121.809 120.400 -0.172 0.000 2.369 2 D HA 0.303 4.943 4.640 0.000 0.000 0.211 2 D C 1.689 177.812 176.300 -0.294 0.000 1.077 2 D CA 0.513 54.366 54.000 -0.246 0.000 0.842 2 D CB 0.297 41.030 40.800 -0.112 0.000 0.947 2 D HN 1.072 nan 8.370 nan 0.000 0.509 3 G N 0.623 109.237 108.800 -0.311 0.000 2.162 3 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 3 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 3 G C 0.902 175.792 174.900 -0.018 0.000 0.976 3 G CA 0.353 45.365 45.100 -0.147 0.000 0.655 3 G HN 0.351 nan 8.290 nan 0.000 0.533 4 Q N -0.172 119.618 119.800 -0.016 0.000 2.282 4 Q HA 0.168 4.508 4.340 0.000 0.000 0.206 4 Q C 0.607 176.619 176.000 0.019 0.000 0.878 4 Q CA 0.036 55.839 55.803 0.000 0.000 0.944 4 Q CB 0.273 29.002 28.738 -0.016 0.000 1.100 4 Q HN 0.741 nan 8.270 nan 0.000 0.509 5 N N 0.662 119.384 118.700 0.037 0.000 2.609 5 N HA 0.214 4.954 4.740 0.000 0.000 0.234 5 N C -1.187 174.352 175.510 0.048 0.000 1.001 5 N CA -0.243 52.827 53.050 0.033 0.000 0.926 5 N CB 0.607 39.108 38.487 0.023 0.000 1.130 5 N HN -0.010 nan 8.380 nan 0.000 0.510 6 c N 3.583 122.209 118.600 0.044 0.000 2.281 6 c HA 0.255 4.825 4.570 0.000 0.000 0.325 6 c C 1.639 175.756 174.090 0.044 0.000 1.282 6 c CA -0.856 55.505 56.329 0.054 0.000 1.640 6 c CB 0.684 43.224 42.510 0.051 0.000 2.288 6 c HN 0.760 nan 8.230 nan 0.000 0.507 7 K N 1.481 121.911 120.400 0.051 0.000 2.296 7 K HA 0.119 4.439 4.320 0.000 0.000 0.200 7 K C 0.087 176.710 176.600 0.039 0.000 1.048 7 K CA 1.023 57.335 56.287 0.042 0.000 0.966 7 K CB 0.499 33.029 32.500 0.050 0.000 0.754 7 K HN 0.804 nan 8.250 nan 0.000 0.466 8 E N 0.406 120.633 120.200 0.045 0.000 2.392 8 E HA 0.297 4.647 4.350 0.000 0.000 0.279 8 E C -2.898 173.726 176.600 0.039 0.000 0.964 8 E CA -2.842 53.581 56.400 0.038 0.000 0.777 8 E CB 2.160 31.883 29.700 0.037 0.000 1.249 8 E HN -0.141 nan 8.360 nan 0.000 0.449 9 P HA 0.038 nan 4.420 nan 0.000 0.262 9 P C 0.492 177.813 177.300 0.034 0.000 1.199 9 P CA 1.106 64.224 63.100 0.030 0.000 0.763 9 P CB 0.294 32.007 31.700 0.023 0.000 0.790 10 G N 2.347 111.171 108.800 0.040 0.000 2.159 10 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 10 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 10 G C 0.249 175.185 174.900 0.060 0.000 0.977 10 G CA -0.236 44.890 45.100 0.044 0.000 0.652 10 G HN 0.647 nan 8.290 nan 0.000 0.531 11 N N -0.169 118.574 118.700 0.071 0.000 2.664 11 N HA 0.438 5.178 4.740 0.000 0.000 0.257 11 N C 0.428 176.012 175.510 0.123 0.000 1.108 11 N CA 0.007 53.116 53.050 0.097 0.000 0.822 11 N CB 0.301 38.836 38.487 0.080 0.000 1.199 11 N HN 0.160 nan 8.380 nan 0.000 0.529 12 c N 1.714 120.411 118.600 0.161 0.000 3.125 12 c HA 0.300 4.870 4.570 0.000 0.000 0.284 12 c C 0.685 174.922 174.090 0.246 0.000 1.386 12 c CA -1.067 55.363 56.329 0.169 0.000 1.763 12 c CB -2.088 40.506 42.510 0.139 0.000 2.377 12 c HN 0.734 nan 8.230 nan 0.000 0.620 13 W N 3.147 124.488 121.300 0.068 0.000 2.181 13 W HA 0.390 5.050 4.660 0.000 0.000 0.335 13 W C -0.025 176.385 176.519 -0.182 0.000 1.310 13 W CA 0.963 58.275 57.345 -0.054 0.000 1.226 13 W CB 0.424 29.825 29.460 -0.098 0.000 1.155 13 W HN 0.301 nan 8.180 nan 0.000 0.565 14 E N 3.860 123.045 120.200 -1.693 0.000 2.356 14 E HA 0.098 4.448 4.350 0.000 0.000 0.275 14 E C -0.567 174.727 176.600 -2.177 0.000 0.904 14 E CA -1.140 54.371 56.400 -1.481 0.000 0.757 14 E CB 1.335 30.654 29.700 -0.636 0.000 1.232 14 E HN 0.471 nan 8.360 nan 0.000 0.442 15 N N 2.011 119.822 118.700 -1.481 0.000 2.508 15 N HA 0.092 4.832 4.740 0.000 0.000 0.264 15 N C -0.545 174.696 175.510 -0.448 0.000 1.216 15 N CA -0.076 52.470 53.050 -0.840 0.000 0.943 15 N CB 1.013 39.350 38.487 -0.250 0.000 1.113 15 N HN 0.282 nan 8.380 nan 0.000 0.447 16 K N 0.934 121.187 120.400 -0.245 0.000 2.202 16 K HA 0.241 4.561 4.320 0.000 0.000 0.264 16 K C -2.249 174.441 176.600 0.150 0.000 1.010 16 K CA -1.387 54.865 56.287 -0.058 0.000 0.940 16 K CB 0.147 32.572 32.500 -0.124 0.000 0.983 16 K HN 0.405 nan 8.250 nan 0.000 0.475 17 P HA -0.100 nan 4.420 nan 0.000 0.260 17 P C 0.436 177.848 177.300 0.188 0.000 1.185 17 P CA 1.138 64.314 63.100 0.127 0.000 0.763 17 P CB 0.343 32.095 31.700 0.087 0.000 0.776 18 G N 1.548 110.397 108.800 0.082 0.000 2.195 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 18 G C -0.284 174.505 174.900 -0.185 0.000 0.984 18 G CA -0.431 44.632 45.100 -0.061 0.000 0.633 18 G HN 0.456 nan 8.290 nan 0.000 0.525 19 Y N 1.803 122.144 120.300 0.069 0.000 2.457 19 Y HA 0.593 5.143 4.550 0.000 0.000 0.333 19 Y C -1.631 174.333 175.900 0.107 0.000 1.119 19 Y CA -2.064 56.110 58.100 0.123 0.000 1.143 19 Y CB 1.656 40.164 38.460 0.080 0.000 1.230 19 Y HN -0.014 nan 8.280 nan 0.000 0.469 20 P HA 0.095 nan 4.420 nan 0.000 0.274 20 P C -0.506 176.941 177.300 0.245 0.000 1.231 20 P CA -0.132 63.094 63.100 0.210 0.000 0.790 20 P CB 1.292 33.109 31.700 0.194 0.000 0.951 21 E N 0.921 121.235 120.200 0.189 0.000 2.208 21 E HA -0.047 4.304 4.350 0.000 0.000 0.193 21 E C 0.222 176.983 176.600 0.268 0.000 0.988 21 E CA 0.983 57.531 56.400 0.248 0.000 0.828 21 E CB 0.080 29.869 29.700 0.148 0.000 0.763 21 E HN 0.458 nan 8.360 nan 0.000 0.478 22 K N 0.739 121.240 120.400 0.169 0.000 2.443 22 K HA 0.281 4.601 4.320 0.000 0.000 0.252 22 K C 0.565 177.229 176.600 0.106 0.000 0.933 22 K CA -0.228 56.123 56.287 0.106 0.000 0.792 22 K CB 1.972 34.514 32.500 0.070 0.000 1.185 22 K HN -0.016 nan 8.250 nan 0.000 0.425 23 I N -0.876 119.745 120.570 0.085 0.000 3.419 23 I HA 0.194 4.365 4.170 0.000 0.000 0.286 23 I C 0.765 176.917 176.117 0.058 0.000 1.268 23 I CA -0.066 61.297 61.300 0.106 0.000 1.414 23 I CB 0.333 38.402 38.000 0.114 0.000 1.074 23 I HN 0.327 nan 8.210 nan 0.000 0.457 24 A N 2.050 124.889 122.820 0.031 0.000 2.524 24 A HA 0.434 4.754 4.320 0.000 0.000 0.250 24 A C 1.485 179.077 177.584 0.013 0.000 1.078 24 A CA 0.656 52.701 52.037 0.012 0.000 0.761 24 A CB -0.659 18.346 19.000 0.008 0.000 1.012 24 A HN 0.999 nan 8.150 nan 0.000 0.500 25 G N 1.680 110.480 108.800 0.000 0.000 2.176 25 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 25 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 25 G C 0.655 175.546 174.900 -0.015 0.000 0.979 25 G CA 1.024 46.120 45.100 -0.007 0.000 0.641 25 G HN 2.114 nan 8.290 nan 0.000 0.530 26 S N -0.354 115.342 115.700 -0.008 0.000 2.738 26 S HA 0.628 5.098 4.470 0.000 0.000 0.284 26 S C 1.368 175.910 174.600 -0.097 0.000 1.146 26 S CA 0.292 58.470 58.200 -0.037 0.000 0.997 26 S CB 1.358 64.572 63.200 0.024 0.000 1.081 26 S HN 0.804 nan 8.310 nan 0.000 0.553 27 K N -0.776 119.481 120.400 -0.239 0.000 2.504 27 K HA 0.004 4.324 4.320 0.000 0.000 0.195 27 K C 0.011 176.422 176.600 -0.315 0.000 1.036 27 K CA 0.918 57.014 56.287 -0.318 0.000 0.984 27 K CB -0.461 31.770 32.500 -0.448 0.000 0.788 27 K HN 0.642 nan 8.250 nan 0.000 0.488 28 Y N 1.400 121.709 120.300 0.015 0.000 2.555 28 Y HA 0.196 4.746 4.550 0.000 0.000 0.259 28 Y C -0.023 175.868 175.900 -0.015 0.000 1.179 28 Y CA -1.681 56.431 58.100 0.021 0.000 1.230 28 Y CB -0.070 38.431 38.460 0.068 0.000 1.146 28 Y HN 0.096 nan 8.280 nan 0.000 0.526 29 D N 3.072 123.514 120.400 0.069 0.000 2.412 29 D HA -0.016 4.624 4.640 0.000 0.000 0.257 29 D C -1.326 174.940 176.300 -0.057 0.000 1.217 29 D CA -1.104 52.897 54.000 0.001 0.000 0.897 29 D CB 1.374 42.162 40.800 -0.020 0.000 1.132 29 D HN 0.142 nan 8.370 nan 0.000 0.493 30 P HA -0.106 nan 4.420 nan 0.000 0.223 30 P C -0.244 176.840 177.300 -0.361 0.000 1.151 30 P CA 0.392 63.286 63.100 -0.344 0.000 0.787 30 P CB 0.141 31.427 31.700 -0.691 0.000 0.788 31 K N -0.187 120.070 120.400 -0.239 0.000 3.278 31 K HA -0.154 4.167 4.320 0.000 0.000 0.270 31 K C -0.135 176.416 176.600 -0.081 0.000 0.955 31 K CA 0.273 56.489 56.287 -0.119 0.000 0.723 31 K CB -1.891 30.571 32.500 -0.063 0.000 1.382 31 K HN 0.488 nan 8.250 nan 0.000 0.461 32 H N 1.133 120.206 119.070 0.005 0.000 2.897 32 H HA -0.007 4.549 4.556 0.000 0.000 0.347 32 H C 0.472 175.800 175.328 0.001 0.000 1.068 32 H CA 0.094 56.144 56.048 0.002 0.000 1.426 32 H CB 0.597 30.357 29.762 -0.003 0.000 1.410 32 H HN 0.207 nan 8.280 nan 0.000 0.597 33 D N 4.094 124.580 120.400 0.142 0.000 2.339 33 D HA 0.086 4.726 4.640 0.000 0.000 0.241 33 D C -1.693 174.637 176.300 0.051 0.000 1.183 33 D CA -1.950 52.092 54.000 0.071 0.000 0.859 33 D CB 1.251 42.081 40.800 0.051 0.000 1.067 33 D HN 0.212 nan 8.370 nan 0.000 0.484 34 P HA -0.167 nan 4.420 nan 0.000 0.217 34 P C 1.523 178.829 177.300 0.010 0.000 1.148 34 P CA 0.588 63.701 63.100 0.022 0.000 0.828 34 P CB 0.431 32.142 31.700 0.019 0.000 0.783 35 V N 0.023 119.944 119.914 0.012 0.000 2.358 35 V HA -0.199 3.921 4.120 0.000 0.000 0.246 35 V C 2.351 178.446 176.094 0.002 0.000 1.047 35 V CA 1.732 64.036 62.300 0.006 0.000 1.035 35 V CB -0.946 30.882 31.823 0.008 0.000 0.658 35 V HN 0.141 nan 8.190 nan 0.000 0.452 36 E N 0.168 120.371 120.200 0.004 0.000 2.107 36 E HA -0.084 4.266 4.350 0.000 0.000 0.191 36 E C 2.248 178.834 176.600 -0.023 0.000 0.982 36 E CA 0.891 57.288 56.400 -0.004 0.000 0.809 36 E CB -0.249 29.454 29.700 0.005 0.000 0.756 36 E HN 0.514 nan 8.360 nan 0.000 0.459 37 L N 0.750 121.955 121.223 -0.031 0.000 2.131 37 L HA -0.179 4.161 4.340 0.000 0.000 0.210 37 L C 1.699 178.545 176.870 -0.038 0.000 1.092 37 L CA 1.153 55.960 54.840 -0.055 0.000 0.759 37 L CB -0.472 41.554 42.059 -0.055 0.000 0.903 37 L HN 0.123 nan 8.230 nan 0.000 0.435 38 N N -0.714 117.972 118.700 -0.022 0.000 2.461 38 N HA -0.070 4.670 4.740 0.000 0.000 0.188 38 N C 1.436 176.937 175.510 -0.015 0.000 1.134 38 N CA -0.203 52.837 53.050 -0.017 0.000 0.878 38 N CB 0.260 38.740 38.487 -0.010 0.000 0.972 38 N HN 0.205 nan 8.380 nan 0.000 0.456 39 K N 1.420 121.811 120.400 -0.015 0.000 2.032 39 K HA -0.180 4.140 4.320 0.000 0.000 0.209 39 K C 1.801 178.394 176.600 -0.011 0.000 1.048 39 K CA 1.333 57.613 56.287 -0.011 0.000 0.927 39 K CB -0.386 32.108 32.500 -0.011 0.000 0.712 39 K HN 0.430 nan 8.250 nan 0.000 0.441 40 Q N 0.504 120.294 119.800 -0.016 0.000 2.050 40 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 40 Q C 2.234 178.228 176.000 -0.010 0.000 0.980 40 Q CA 1.467 57.262 55.803 -0.013 0.000 0.840 40 Q CB -0.118 28.608 28.738 -0.019 0.000 0.898 40 Q HN 0.442 nan 8.270 nan 0.000 0.424 41 E N 0.657 120.850 120.200 -0.012 0.000 2.077 41 E HA -0.222 4.128 4.350 0.000 0.000 0.193 41 E C 1.795 178.391 176.600 -0.007 0.000 0.989 41 E CA 0.945 57.340 56.400 -0.010 0.000 0.800 41 E CB 0.205 29.899 29.700 -0.011 0.000 0.746 41 E HN 0.237 nan 8.360 nan 0.000 0.452 42 E N 0.250 120.446 120.200 -0.007 0.000 2.110 42 E HA -0.160 4.190 4.350 0.000 0.000 0.193 42 E C 2.088 178.686 176.600 -0.003 0.000 0.988 42 E CA 1.030 57.427 56.400 -0.005 0.000 0.804 42 E CB -0.349 29.349 29.700 -0.005 0.000 0.745 42 E HN 0.165 nan 8.360 nan 0.000 0.458 43 S N 0.392 116.090 115.700 -0.002 0.000 2.371 43 S HA -0.056 4.414 4.470 0.000 0.000 0.224 43 S C 2.092 176.694 174.600 0.003 0.000 1.029 43 S CA 0.506 58.707 58.200 0.001 0.000 0.978 43 S CB -0.117 63.084 63.200 0.003 0.000 0.833 43 S HN 0.161 nan 8.310 nan 0.000 0.466 44 I N 1.109 121.679 120.570 0.001 0.000 2.315 44 I HA -0.165 4.005 4.170 0.000 0.000 0.248 44 I C 2.562 178.680 176.117 0.001 0.000 1.117 44 I CA 1.153 62.455 61.300 0.003 0.000 1.404 44 I CB -0.275 37.725 38.000 0.001 0.000 1.071 44 I HN 0.287 nan 8.210 nan 0.000 0.419 45 K N 0.991 121.390 120.400 -0.002 0.000 2.026 45 K HA -0.133 4.187 4.320 0.000 0.000 0.208 45 K C 2.311 178.907 176.600 -0.007 0.000 1.048 45 K CA 1.567 57.851 56.287 -0.005 0.000 0.929 45 K CB -0.284 32.213 32.500 -0.006 0.000 0.713 45 K HN 0.283 nan 8.250 nan 0.000 0.439 46 A N 1.475 124.291 122.820 -0.007 0.000 1.933 46 A HA -0.189 4.131 4.320 0.000 0.000 0.218 46 A C 2.119 179.696 177.584 -0.012 0.000 1.175 46 A CA 1.520 53.550 52.037 -0.010 0.000 0.628 46 A CB -0.468 18.528 19.000 -0.007 0.000 0.814 46 A HN 0.317 nan 8.150 nan 0.000 0.444 47 M N -0.592 119.006 119.600 -0.003 0.000 2.086 47 M HA -0.176 4.304 4.480 0.000 0.000 0.261 47 M C 1.285 177.583 176.300 -0.003 0.000 1.067 47 M CA 2.233 57.535 55.300 0.003 0.000 1.116 47 M CB -0.288 32.322 32.600 0.017 0.000 1.348 47 M HN 0.306 nan 8.290 nan 0.000 0.407 48 D N 0.601 121.000 120.400 -0.001 0.000 2.144 48 D HA -0.098 4.542 4.640 0.000 0.000 0.199 48 D C 1.948 178.240 176.300 -0.013 0.000 0.984 48 D CA 1.585 55.584 54.000 -0.002 0.000 0.834 48 D CB -0.254 40.546 40.800 -0.000 0.000 0.955 48 D HN 0.509 nan 8.370 nan 0.000 0.465 49 A N 0.939 123.747 122.820 -0.020 0.000 1.877 49 A HA -0.186 4.134 4.320 0.000 0.000 0.216 49 A C 2.182 179.737 177.584 -0.049 0.000 1.186 49 A CA 1.226 53.245 52.037 -0.030 0.000 0.620 49 A CB -0.378 18.605 19.000 -0.029 0.000 0.822 49 A HN 0.117 nan 8.150 nan 0.000 0.443 50 R N -0.439 120.025 120.500 -0.059 0.000 2.081 50 R HA -0.107 4.233 4.340 0.000 0.000 0.235 50 R C 1.857 178.086 176.300 -0.117 0.000 1.131 50 R CA 1.415 57.453 56.100 -0.102 0.000 0.960 50 R CB -0.413 29.817 30.300 -0.117 0.000 0.856 50 R HN 0.514 nan 8.270 nan 0.000 0.436 51 N N 0.940 119.601 118.700 -0.065 0.000 2.120 51 N HA -0.124 4.616 4.740 0.000 0.000 0.188 51 N C 1.723 177.217 175.510 -0.027 0.000 1.024 51 N CA 1.454 54.487 53.050 -0.028 0.000 0.852 51 N CB -0.364 38.139 38.487 0.026 0.000 1.003 51 N HN 0.200 nan 8.380 nan 0.000 0.424 52 A N 1.249 124.052 122.820 -0.029 0.000 1.908 52 A HA -0.194 4.126 4.320 0.000 0.000 0.218 52 A C 2.205 179.758 177.584 -0.053 0.000 1.181 52 A CA 1.662 53.683 52.037 -0.026 0.000 0.627 52 A CB -0.496 18.490 19.000 -0.023 0.000 0.818 52 A HN 0.306 nan 8.150 nan 0.000 0.445 53 K N -0.559 119.793 120.400 -0.081 0.000 2.097 53 K HA -0.117 4.203 4.320 0.000 0.000 0.205 53 K C 2.291 178.795 176.600 -0.159 0.000 1.050 53 K CA 1.233 57.456 56.287 -0.107 0.000 0.938 53 K CB -0.130 32.300 32.500 -0.116 0.000 0.718 53 K HN 0.477 nan 8.250 nan 0.000 0.442 54 R N 0.301 120.680 120.500 -0.202 0.000 2.081 54 R HA -0.076 4.264 4.340 0.000 0.000 0.235 54 R C 2.247 178.362 176.300 -0.309 0.000 1.131 54 R CA 1.254 57.140 56.100 -0.357 0.000 0.960 54 R CB -0.274 29.819 30.300 -0.345 0.000 0.856 54 R HN 0.194 nan 8.270 nan 0.000 0.436 55 I N 0.942 121.462 120.570 -0.082 0.000 2.142 55 I HA -0.202 3.968 4.170 0.000 0.000 0.240 55 I C 2.593 178.698 176.117 -0.020 0.000 1.078 55 I CA 1.391 62.707 61.300 0.026 0.000 1.343 55 I CB -1.486 36.551 38.000 0.063 0.000 1.046 55 I HN 0.148 nan 8.210 nan 0.000 0.405 56 A N 1.353 124.147 122.820 -0.043 0.000 1.865 56 A HA -0.289 4.031 4.320 0.000 0.000 0.217 56 A C 2.242 179.792 177.584 -0.057 0.000 1.191 56 A CA 2.273 54.286 52.037 -0.040 0.000 0.623 56 A CB -1.088 17.885 19.000 -0.044 0.000 0.826 56 A HN 0.532 nan 8.150 nan 0.000 0.444 57 N N 0.624 119.263 118.700 -0.101 0.000 2.061 57 N HA -0.200 4.540 4.740 0.000 0.000 0.193 57 N C 1.912 177.365 175.510 -0.095 0.000 1.030 57 N CA 2.183 55.166 53.050 -0.112 0.000 0.856 57 N CB -0.430 37.957 38.487 -0.168 0.000 1.023 57 N HN 0.382 nan 8.380 nan 0.000 0.424 58 A N 1.068 123.815 122.820 -0.122 0.000 1.877 58 A HA -0.151 4.170 4.320 0.000 0.000 0.216 58 A C 2.226 179.824 177.584 0.023 0.000 1.186 58 A CA 1.667 53.685 52.037 -0.031 0.000 0.620 58 A CB -0.678 18.365 19.000 0.072 0.000 0.822 58 A HN 0.472 nan 8.150 nan 0.000 0.443 59 K N 0.274 120.687 120.400 0.022 0.000 2.360 59 K HA -0.081 4.239 4.320 0.000 0.000 0.201 59 K C 0.514 177.120 176.600 0.010 0.000 1.046 59 K CA 1.301 57.603 56.287 0.025 0.000 0.945 59 K CB -0.105 32.408 32.500 0.022 0.000 0.750 59 K HN 0.581 nan 8.250 nan 0.000 0.464 60 S N -1.137 114.560 115.700 -0.005 0.000 2.558 60 S HA 0.241 4.711 4.470 0.000 0.000 0.238 60 S C 0.084 174.677 174.600 -0.012 0.000 1.183 60 S CA -0.457 57.738 58.200 -0.008 0.000 1.185 60 S CB 1.105 64.296 63.200 -0.015 0.000 1.003 60 S HN 0.095 nan 8.310 nan 0.000 0.478 61 S N -0.039 115.659 115.700 -0.004 0.000 2.208 61 S HA 0.320 4.790 4.470 0.000 0.000 0.234 61 S C 1.397 176.004 174.600 0.012 0.000 0.907 61 S CA 0.847 59.045 58.200 -0.004 0.000 1.616 61 S CB -0.542 62.646 63.200 -0.021 0.000 1.218 61 S HN 1.767 nan 8.310 nan 0.000 0.588 62 G N 2.119 110.933 108.800 0.024 0.000 2.238 62 G HA2 -0.320 3.641 3.960 0.000 0.000 0.270 62 G HA3 -0.320 3.641 3.960 0.000 0.000 0.270 62 G C -0.100 174.833 174.900 0.056 0.000 0.977 62 G CA 0.831 45.953 45.100 0.038 0.000 0.639 62 G HN 0.782 nan 8.290 nan 0.000 0.544 63 N N -1.105 117.628 118.700 0.055 0.000 2.296 63 N HA 0.586 5.326 4.740 0.000 0.000 0.294 63 N C -1.277 174.297 175.510 0.106 0.000 1.033 63 N CA -0.904 52.195 53.050 0.082 0.000 0.839 63 N CB 0.924 39.441 38.487 0.051 0.000 1.395 63 N HN 0.040 nan 8.380 nan 0.000 0.479 64 F N 4.487 124.451 119.950 0.024 0.000 2.410 64 F HA 0.479 5.006 4.527 0.000 0.000 0.349 64 F C -0.902 174.927 175.800 0.048 0.000 1.117 64 F CA -0.344 57.676 58.000 0.033 0.000 1.104 64 F CB 0.842 39.866 39.000 0.040 0.000 1.122 64 F HN 0.076 nan 8.300 nan 0.000 0.483 65 V N 8.359 128.140 119.914 -0.222 0.000 2.531 65 V HA 0.182 4.302 4.120 0.000 0.000 0.301 65 V C 0.289 176.310 176.094 -0.121 0.000 1.034 65 V CA -0.618 61.668 62.300 -0.024 0.000 0.865 65 V CB 1.342 33.131 31.823 -0.056 0.000 0.995 65 V HN 0.901 nan 8.190 nan 0.000 0.424 66 F N 2.621 122.609 119.950 0.064 0.000 2.118 66 F HA 0.065 4.592 4.527 0.000 0.000 0.293 66 F C 1.189 176.991 175.800 0.004 0.000 1.102 66 F CA 0.993 59.051 58.000 0.096 0.000 1.247 66 F CB 0.294 39.411 39.000 0.195 0.000 1.017 66 F HN 0.616 nan 8.300 nan 0.000 0.475 67 D N 1.399 121.918 120.400 0.198 0.000 2.541 67 D HA 0.207 4.847 4.640 0.000 0.000 0.231 67 D C -0.754 175.517 176.300 -0.048 0.000 1.163 67 D CA 0.343 54.387 54.000 0.073 0.000 1.077 67 D CB 0.590 41.475 40.800 0.141 0.000 1.110 67 D HN -0.008 nan 8.370 nan 0.000 0.499 68 V N 1.757 121.577 119.914 -0.156 0.000 2.623 68 V HA 0.631 4.752 4.120 0.000 0.000 0.304 68 V C -0.707 175.300 176.094 -0.146 0.000 1.054 68 V CA -0.421 61.793 62.300 -0.143 0.000 0.882 68 V CB 1.625 33.338 31.823 -0.182 0.000 1.002 68 V HN 0.369 nan 8.190 nan 0.000 0.424 69 K N 0.000 120.341 120.400 -0.099 0.000 2.780 69 K HA 0.000 4.320 4.320 0.000 0.000 0.191 69 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 69 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543