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 2ak4_1_R DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.057 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.009 38.000 0.014 0.000 1.214 2 Q N 1.327 121.187 119.800 0.100 0.000 2.333 2 Q HA 0.606 4.947 4.340 0.001 0.000 0.268 2 Q C -1.067 175.045 176.000 0.187 0.000 1.007 2 Q CA -0.679 55.233 55.803 0.181 0.000 0.810 2 Q CB 3.002 31.840 28.738 0.166 0.000 1.264 2 Q HN 0.356 nan 8.270 nan 0.000 0.452 3 R N 0.847 121.498 120.500 0.252 0.000 2.514 3 R HA 0.376 4.717 4.340 0.001 0.000 0.301 3 R C -0.299 176.110 176.300 0.181 0.000 0.962 3 R CA -0.418 55.798 56.100 0.194 0.000 0.882 3 R CB 1.914 32.319 30.300 0.173 0.000 1.143 3 R HN 0.368 nan 8.270 nan 0.000 0.452 4 T N 4.025 118.644 114.554 0.109 0.000 2.897 4 T HA 0.297 4.647 4.350 0.001 0.000 0.294 4 T C -2.159 172.542 174.700 0.002 0.000 1.004 4 T CA -1.865 60.253 62.100 0.030 0.000 1.106 4 T CB 0.710 69.610 68.868 0.054 0.000 0.949 4 T HN 0.331 nan 8.240 nan 0.000 0.520 5 P HA 0.217 nan 4.420 nan 0.000 0.271 5 P C -0.780 176.523 177.300 0.005 0.000 1.216 5 P CA -0.411 62.676 63.100 -0.023 0.000 0.771 5 P CB 0.424 31.950 31.700 -0.290 0.000 0.864 6 K N 2.907 123.337 120.400 0.050 0.000 2.218 6 K HA 0.441 4.761 4.320 0.001 0.000 0.276 6 K C 0.325 176.943 176.600 0.029 0.000 1.022 6 K CA -0.529 55.781 56.287 0.038 0.000 0.946 6 K CB 0.466 32.994 32.500 0.047 0.000 1.000 6 K HN 0.404 nan 8.250 nan 0.000 0.468 7 I N 2.036 122.636 120.570 0.051 0.000 2.465 7 I HA 0.383 4.554 4.170 0.001 0.000 0.291 7 I C -0.115 176.093 176.117 0.152 0.000 1.014 7 I CA -0.804 60.544 61.300 0.080 0.000 1.093 7 I CB 1.551 39.580 38.000 0.048 0.000 1.267 7 I HN 0.612 nan 8.210 nan 0.000 0.431 8 Q N 4.418 124.372 119.800 0.257 0.000 2.337 8 Q HA 0.648 4.988 4.340 0.001 0.000 0.270 8 Q C -1.242 175.036 176.000 0.463 0.000 1.043 8 Q CA -0.762 55.250 55.803 0.349 0.000 0.794 8 Q CB 3.564 32.521 28.738 0.366 0.000 1.281 8 Q HN 0.455 nan 8.270 nan 0.000 0.446 9 V N 3.873 124.037 119.914 0.417 0.000 2.409 9 V HA 0.605 4.725 4.120 0.001 0.000 0.291 9 V C -0.984 175.442 176.094 0.553 0.000 1.020 9 V CA -0.674 61.838 62.300 0.353 0.000 0.848 9 V CB 0.224 32.207 31.823 0.267 0.000 0.990 9 V HN 0.752 nan 8.190 nan 0.000 0.430 10 Y N 1.747 122.176 120.300 0.216 0.000 2.750 10 Y HA 0.798 5.349 4.550 0.001 0.000 0.335 10 Y C -0.354 175.592 175.900 0.076 0.000 1.252 10 Y CA -1.269 57.011 58.100 0.300 0.000 1.064 10 Y CB 1.010 39.600 38.460 0.216 0.000 1.321 10 Y HN 0.543 nan 8.280 nan 0.000 0.451 11 S N 0.530 116.418 115.700 0.313 0.000 2.638 11 S HA 0.470 4.941 4.470 0.001 0.000 0.298 11 S C 0.676 175.394 174.600 0.197 0.000 1.111 11 S CA -0.633 57.649 58.200 0.136 0.000 1.027 11 S CB 2.271 65.666 63.200 0.326 0.000 1.064 11 S HN 1.010 nan 8.310 nan 0.000 0.525 12 R N 0.450 121.005 120.500 0.092 0.000 2.081 12 R HA -0.057 4.283 4.340 0.001 0.000 0.235 12 R C 0.083 176.243 176.300 -0.234 0.000 1.131 12 R CA 1.293 57.344 56.100 -0.082 0.000 0.960 12 R CB -0.136 30.065 30.300 -0.166 0.000 0.856 12 R HN 0.759 nan 8.270 nan 0.000 0.436 13 H N -0.832 118.341 119.070 0.172 0.000 2.731 13 H HA 0.333 4.889 4.556 0.000 0.000 0.368 13 H C -2.367 173.062 175.328 0.169 0.000 1.168 13 H CA -2.706 53.425 56.048 0.138 0.000 1.181 13 H CB 1.461 31.285 29.762 0.104 0.000 1.743 13 H HN -0.012 nan 8.280 nan 0.000 0.547 14 P HA -0.002 nan 4.420 nan 0.000 0.261 14 P C -0.486 176.945 177.300 0.217 0.000 1.183 14 P CA 0.081 63.309 63.100 0.214 0.000 0.761 14 P CB 0.152 31.940 31.700 0.147 0.000 0.785 15 A N 3.118 126.098 122.820 0.267 0.000 2.540 15 A HA 0.425 4.746 4.320 0.001 0.000 0.239 15 A C 0.648 178.321 177.584 0.147 0.000 1.061 15 A CA 0.446 52.648 52.037 0.274 0.000 0.758 15 A CB -0.565 18.700 19.000 0.442 0.000 0.991 15 A HN 0.577 nan 8.150 nan 0.000 0.502 16 E N 3.134 123.387 120.200 0.089 0.000 2.302 16 E HA 0.442 4.793 4.350 0.001 0.000 0.263 16 E C -0.847 175.762 176.600 0.014 0.000 0.897 16 E CA -0.941 55.485 56.400 0.043 0.000 0.809 16 E CB 0.441 nan 29.700 nan 0.000 1.270 16 E HN 0.720 nan 8.360 nan 0.000 0.410 17 N N 1.123 119.842 118.700 0.032 0.000 2.411 17 N HA 0.336 5.076 4.740 0.001 0.000 0.265 17 N C 1.345 176.852 175.510 -0.005 0.000 1.266 17 N CA 1.828 54.892 53.050 0.023 0.000 0.889 17 N CB 1.171 39.684 38.487 0.042 0.000 1.069 17 N HN 1.321 nan 8.380 nan 0.000 0.476 18 G N -0.827 107.955 108.800 -0.030 0.000 2.195 18 G HA2 -0.229 3.731 3.960 0.001 0.000 0.224 18 G HA3 -0.229 3.731 3.960 0.001 0.000 0.224 18 G C 0.247 175.110 174.900 -0.061 0.000 0.990 18 G CA 0.433 45.511 45.100 -0.037 0.000 0.639 18 G HN 0.885 nan 8.290 nan 0.000 0.514 19 K N 0.533 120.883 120.400 -0.082 0.000 2.138 19 K HA 0.873 5.193 4.320 0.001 0.000 0.263 19 K C 0.347 176.856 176.600 -0.152 0.000 0.965 19 K CA 0.383 56.615 56.287 -0.091 0.000 0.868 19 K CB 1.519 33.981 32.500 -0.064 0.000 1.083 19 K HN 1.172 nan 8.250 nan 0.000 0.443 20 S N 1.896 117.519 115.700 -0.128 0.000 2.533 20 S HA 0.297 4.767 4.470 0.001 0.000 0.282 20 S C -0.228 174.295 174.600 -0.128 0.000 1.304 20 S CA -0.367 57.736 58.200 -0.161 0.000 1.063 20 S CB -0.088 63.049 63.200 -0.105 0.000 0.881 20 S HN 0.785 nan 8.310 nan 0.000 0.493 21 N N 2.011 120.586 118.700 -0.209 0.000 3.316 21 N HA 0.522 5.263 4.740 0.001 0.000 0.300 21 N C -2.029 173.521 175.510 0.068 0.000 1.567 21 N CA -0.561 52.493 53.050 0.006 0.000 0.821 21 N CB 0.902 39.329 38.487 -0.100 0.000 1.748 21 N HN 0.496 nan 8.380 nan 0.000 0.603 22 F N 0.848 120.947 119.950 0.250 0.000 2.529 22 F HA 0.484 5.012 4.527 0.002 0.000 0.320 22 F C -0.156 175.632 175.800 -0.021 0.000 1.118 22 F CA -0.742 57.363 58.000 0.174 0.000 0.915 22 F CB 1.616 40.640 39.000 0.041 0.000 1.161 22 F HN 0.207 nan 8.300 nan 0.000 0.445 23 L N 5.055 126.085 121.223 -0.321 0.000 2.264 23 L HA 0.518 4.859 4.340 0.001 0.000 0.289 23 L C -0.869 175.751 176.870 -0.416 0.000 1.044 23 L CA -0.132 54.200 54.840 -0.845 0.000 0.807 23 L CB 0.217 41.291 42.059 -1.642 0.000 1.192 23 L HN 0.447 nan 8.230 nan 0.000 0.425 24 N N 3.642 122.043 118.700 -0.499 0.000 2.361 24 N HA 0.446 5.186 4.740 0.001 0.000 0.302 24 N C -1.401 173.881 175.510 -0.379 0.000 1.074 24 N CA -0.355 52.419 53.050 -0.460 0.000 0.850 24 N CB 1.859 39.777 38.487 -0.948 0.000 1.228 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 3.390 121.951 118.600 -0.065 0.000 2.407 25 c HA 0.387 4.957 4.570 0.001 0.000 0.328 25 c C -1.109 173.169 174.090 0.313 0.000 1.137 25 c CA -0.778 55.608 56.329 0.095 0.000 1.390 25 c CB -1.277 41.266 42.510 0.056 0.000 1.989 25 c HN 0.661 nan 8.230 nan 0.000 0.432 26 Y N 6.566 127.025 120.300 0.265 0.000 2.383 26 Y HA 0.556 5.106 4.550 0.000 0.000 0.344 26 Y C 0.036 176.106 175.900 0.283 0.000 0.986 26 Y CA -0.488 57.812 58.100 0.333 0.000 1.175 26 Y CB 1.154 39.864 38.460 0.416 0.000 1.152 26 Y HN 0.662 nan 8.280 nan 0.000 0.511 27 V N 3.751 123.702 119.914 0.061 0.000 2.459 27 V HA 0.933 5.053 4.120 0.001 0.000 0.295 27 V C -0.479 175.638 176.094 0.039 0.000 1.029 27 V CA -0.285 62.024 62.300 0.015 0.000 0.874 27 V CB 0.853 32.674 31.823 -0.003 0.000 0.985 27 V HN 0.828 nan 8.190 nan 0.000 0.438 28 S N 1.905 117.638 115.700 0.055 0.000 2.625 28 S HA 0.848 5.318 4.470 0.001 0.000 0.271 28 S C 0.587 175.304 174.600 0.194 0.000 1.161 28 S CA 0.078 58.319 58.200 0.068 0.000 0.820 28 S CB 1.219 64.237 63.200 -0.302 0.000 1.137 28 S HN 2.637 nan 8.310 nan 0.000 0.470 29 G N 0.258 109.117 108.800 0.099 0.000 2.148 29 G HA2 -0.183 3.777 3.960 0.001 0.000 0.254 29 G HA3 -0.183 3.777 3.960 0.001 0.000 0.254 29 G C -0.201 174.789 174.900 0.149 0.000 0.981 29 G CA 0.568 45.725 45.100 0.096 0.000 0.670 29 G HN 1.709 nan 8.290 nan 0.000 0.528 30 F N -0.644 119.359 119.950 0.089 0.000 2.440 30 F HA 0.908 5.435 4.527 0.001 0.000 0.328 30 F C 0.036 176.017 175.800 0.303 0.000 1.070 30 F CA -1.650 56.383 58.000 0.055 0.000 1.011 30 F CB 1.505 40.364 39.000 -0.236 0.000 1.226 30 F HN 0.168 nan 8.300 nan 0.000 0.491 31 H N 1.758 121.071 119.070 0.405 0.000 3.129 31 H HA 0.314 4.871 4.556 0.001 0.000 0.342 31 H C -2.994 172.609 175.328 0.458 0.000 1.092 31 H CA -1.458 54.847 56.048 0.428 0.000 1.310 31 H CB 3.077 32.974 29.762 0.225 0.000 1.932 31 H HN 0.499 nan 8.280 nan 0.000 0.507 32 P HA 0.035 nan 4.420 nan 0.000 0.293 32 P C 0.697 178.080 177.300 0.138 0.000 1.298 32 P CA -0.069 63.058 63.100 0.044 0.000 0.757 32 P CB 0.892 32.619 31.700 0.045 0.000 1.262 33 S N -2.378 113.178 115.700 -0.240 0.000 2.436 33 S HA -0.036 4.435 4.470 0.001 0.000 0.228 33 S C 0.488 175.091 174.600 0.004 0.000 1.014 33 S CA 0.366 58.290 58.200 -0.459 0.000 0.950 33 S CB -1.037 61.465 63.200 -1.163 0.000 0.784 33 S HN 0.311 nan 8.310 nan 0.000 0.504 34 D N 1.649 122.029 120.400 -0.033 0.000 2.472 34 D HA 0.436 5.077 4.640 0.001 0.000 0.248 34 D C -0.639 175.665 176.300 0.007 0.000 1.174 34 D CA 0.635 54.615 54.000 -0.033 0.000 0.883 34 D CB 0.421 41.171 40.800 -0.082 0.000 1.149 34 D HN 0.431 nan 8.370 nan 0.000 0.488 35 I N 1.349 121.904 120.570 -0.026 0.000 2.692 35 I HA 0.159 4.329 4.170 0.001 0.000 0.293 35 I C -0.967 175.070 176.117 -0.134 0.000 1.200 35 I CA -0.667 60.575 61.300 -0.096 0.000 1.036 35 I CB 1.649 39.456 38.000 -0.322 0.000 1.258 35 I HN 0.101 nan 8.210 nan 0.000 0.421 36 E N 6.234 126.340 120.200 -0.157 0.000 2.115 36 E HA 0.470 4.821 4.350 0.001 0.000 0.282 36 E C -1.383 175.048 176.600 -0.282 0.000 0.987 36 E CA -0.519 55.774 56.400 -0.179 0.000 0.797 36 E CB 2.046 31.670 29.700 -0.126 0.000 1.086 36 E HN 0.277 nan 8.360 nan 0.000 0.397 37 V N 4.184 123.833 119.914 -0.442 0.000 2.531 37 V HA 0.303 4.424 4.120 0.001 0.000 0.301 37 V C -0.499 175.308 176.094 -0.478 0.000 1.034 37 V CA -0.858 61.063 62.300 -0.631 0.000 0.865 37 V CB 1.986 33.010 31.823 -1.332 0.000 0.995 37 V HN 0.618 nan 8.190 nan 0.000 0.424 38 D N 3.866 124.093 120.400 -0.288 0.000 2.619 38 D HA 0.595 5.235 4.640 0.001 0.000 0.241 38 D C -0.754 175.474 176.300 -0.121 0.000 1.087 38 D CA -0.321 53.582 54.000 -0.163 0.000 0.851 38 D CB 2.912 43.650 40.800 -0.103 0.000 1.474 38 D HN 0.297 nan 8.370 nan 0.000 0.478 39 L N 1.773 122.954 121.223 -0.071 0.000 2.295 39 L HA 0.486 4.826 4.340 0.001 0.000 0.285 39 L C -0.322 176.543 176.870 -0.009 0.000 1.035 39 L CA -0.688 54.126 54.840 -0.043 0.000 0.806 39 L CB 1.066 43.093 42.059 -0.054 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.693 124.926 121.223 0.015 0.000 2.334 40 L HA 0.573 4.913 4.340 0.001 0.000 0.276 40 L C -0.340 176.544 176.870 0.022 0.000 1.014 40 L CA -0.652 54.196 54.840 0.013 0.000 0.815 40 L CB 1.941 43.998 42.059 -0.002 0.000 1.268 40 L HN 0.504 nan 8.230 nan 0.000 0.428 41 K N 2.884 123.258 120.400 -0.044 0.000 2.413 41 K HA 0.290 4.610 4.320 0.001 0.000 0.257 41 K C -0.428 176.066 176.600 -0.177 0.000 0.946 41 K CA -0.535 55.621 56.287 -0.218 0.000 0.823 41 K CB 0.816 33.230 32.500 -0.143 0.000 1.109 41 K HN 0.655 nan 8.250 nan 0.000 0.427 42 N N 3.179 121.750 118.700 -0.216 0.000 2.716 42 N HA -0.231 4.509 4.740 0.001 0.000 0.250 42 N C 0.522 175.992 175.510 -0.065 0.000 1.033 42 N CA 1.551 54.530 53.050 -0.119 0.000 0.727 42 N CB -1.300 37.125 38.487 -0.104 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -0.934 107.835 108.800 -0.052 0.000 2.179 43 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 43 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 43 G C -0.213 174.671 174.900 -0.028 0.000 0.977 43 G CA 0.637 45.719 45.100 -0.030 0.000 0.641 43 G HN 0.657 nan 8.290 nan 0.000 0.533 44 E N 0.017 120.197 120.200 -0.034 0.000 2.183 44 E HA 0.533 4.883 4.350 0.001 0.000 0.271 44 E C 0.423 177.012 176.600 -0.018 0.000 0.919 44 E CA -1.098 55.287 56.400 -0.025 0.000 0.781 44 E CB 0.861 30.547 29.700 -0.024 0.000 1.140 44 E HN 0.291 nan 8.360 nan 0.000 0.402 45 R N 4.683 125.174 120.500 -0.015 0.000 2.449 45 R HA 0.132 4.472 4.340 0.001 0.000 0.296 45 R C -0.325 175.973 176.300 -0.003 0.000 1.047 45 R CA -0.100 55.992 56.100 -0.013 0.000 1.018 45 R CB 0.230 30.520 30.300 -0.018 0.000 0.962 45 R HN 0.504 nan 8.270 nan 0.000 0.428 46 I N 3.198 123.771 120.570 0.005 0.000 2.441 46 I HA 0.023 4.193 4.170 0.001 0.000 0.287 46 I C 0.637 176.758 176.117 0.007 0.000 1.049 46 I CA -0.034 61.275 61.300 0.015 0.000 1.381 46 I CB 1.525 39.542 38.000 0.028 0.000 1.409 46 I HN 0.552 nan 8.210 nan 0.000 0.523 47 E N 4.142 124.347 120.200 0.009 0.000 2.312 47 E HA 0.258 4.609 4.350 0.001 0.000 0.259 47 E C -0.227 176.376 176.600 0.005 0.000 1.122 47 E CA -0.975 55.429 56.400 0.007 0.000 0.922 47 E CB 1.123 30.827 29.700 0.006 0.000 1.109 47 E HN 0.579 nan 8.360 nan 0.000 0.442 48 K N -1.219 119.183 120.400 0.003 0.000 3.244 48 K HA -0.160 4.160 4.320 0.001 0.000 0.270 48 K C -0.741 175.845 176.600 -0.022 0.000 1.016 48 K CA 0.072 56.356 56.287 -0.006 0.000 0.754 48 K CB -1.791 30.707 32.500 -0.003 0.000 1.326 48 K HN 0.224 nan 8.250 nan 0.000 0.465 49 V N 1.338 121.242 119.914 -0.017 0.000 2.394 49 V HA 0.186 4.307 4.120 0.001 0.000 0.282 49 V C 0.661 176.703 176.094 -0.087 0.000 1.031 49 V CA -0.422 61.854 62.300 -0.039 0.000 0.881 49 V CB 1.563 33.408 31.823 0.036 0.000 0.982 49 V HN 0.238 nan 8.190 nan 0.000 0.451 50 E N 3.976 123.974 120.200 -0.337 0.000 2.232 50 E HA 0.558 4.909 4.350 0.001 0.000 0.265 50 E C -0.905 175.315 176.600 -0.632 0.000 1.001 50 E CA -0.680 55.417 56.400 -0.505 0.000 0.870 50 E CB 1.581 30.884 29.700 -0.661 0.000 1.175 50 E HN 0.881 nan 8.360 nan 0.000 0.407 51 H N -1.669 117.086 119.070 -0.525 0.000 2.928 51 H HA 0.395 4.951 4.556 0.000 0.000 0.371 51 H C -0.676 174.588 175.328 -0.107 0.000 1.186 51 H CA -1.078 54.683 56.048 -0.479 0.000 1.134 51 H CB 0.974 30.099 29.762 -1.061 0.000 1.824 51 H HN 0.517 nan 8.280 nan 0.000 0.554 52 S N 0.999 116.759 115.700 0.100 0.000 2.608 52 S HA 0.070 4.540 4.470 0.001 0.000 0.261 52 S C -0.155 174.474 174.600 0.048 0.000 1.314 52 S CA -0.737 57.523 58.200 0.100 0.000 0.992 52 S CB 0.485 63.790 63.200 0.176 0.000 0.935 52 S HN 0.598 nan 8.310 nan 0.000 0.564 53 D N 0.803 121.220 120.400 0.029 0.000 2.382 53 D HA 0.176 4.817 4.640 0.001 0.000 0.245 53 D C 0.044 176.366 176.300 0.035 0.000 1.120 53 D CA -0.329 53.686 54.000 0.025 0.000 0.890 53 D CB 0.552 41.355 40.800 0.005 0.000 1.201 53 D HN 0.491 nan 8.370 nan 0.000 0.433 54 L N 2.017 123.271 121.223 0.052 0.000 2.534 54 L HA 0.076 4.417 4.340 0.001 0.000 0.271 54 L C 0.210 177.091 176.870 0.018 0.000 1.178 54 L CA 0.992 55.858 54.840 0.043 0.000 0.907 54 L CB 0.234 42.316 42.059 0.039 0.000 1.164 54 L HN 0.265 nan 8.230 nan 0.000 0.482 55 S N 3.937 119.547 115.700 -0.150 0.000 2.806 55 S HA 0.884 5.354 4.470 0.001 0.000 0.306 55 S C -1.115 173.302 174.600 -0.305 0.000 1.167 55 S CA -0.492 57.531 58.200 -0.295 0.000 0.847 55 S CB 0.960 63.877 63.200 -0.472 0.000 1.216 55 S HN 0.526 nan 8.310 nan 0.000 0.532 56 F N -0.717 119.062 119.950 -0.284 0.000 2.645 56 F HA 0.802 5.330 4.527 0.000 0.000 0.310 56 F C -0.248 175.580 175.800 0.047 0.000 1.102 56 F CA -0.927 56.949 58.000 -0.207 0.000 0.952 56 F CB 0.908 39.637 39.000 -0.451 0.000 1.326 56 F HN 0.382 nan 8.300 nan 0.000 0.456 57 S N 0.702 116.570 115.700 0.279 0.000 2.661 57 S HA 0.269 4.739 4.470 0.001 0.000 0.265 57 S C 0.966 175.532 174.600 -0.057 0.000 1.225 57 S CA -0.814 57.453 58.200 0.112 0.000 0.986 57 S CB 1.187 64.434 63.200 0.078 0.000 1.008 57 S HN 0.731 nan 8.310 nan 0.000 0.565 58 K N 0.843 121.144 120.400 -0.164 0.000 2.152 58 K HA -0.158 4.162 4.320 0.001 0.000 0.206 58 K C 0.843 177.129 176.600 -0.523 0.000 1.048 58 K CA 1.687 57.772 56.287 -0.336 0.000 0.933 58 K CB -0.282 32.087 32.500 -0.219 0.000 0.721 58 K HN 0.640 nan 8.250 nan 0.000 0.447 59 D N -1.703 118.519 120.400 -0.296 0.000 2.319 59 D HA -0.093 4.547 4.640 0.001 0.000 0.230 59 D C -0.301 175.950 176.300 -0.081 0.000 1.094 59 D CA -0.156 53.720 54.000 -0.207 0.000 0.856 59 D CB -0.483 40.288 40.800 -0.048 0.000 0.915 59 D HN 0.389 nan 8.370 nan 0.000 0.517 60 W N -0.245 121.029 121.300 -0.043 0.000 2.062 60 W HA -0.303 4.357 4.660 0.000 0.000 0.257 60 W C 0.380 176.697 176.519 -0.337 0.000 1.024 60 W CA 0.468 57.670 57.345 -0.238 0.000 0.471 60 W CB -2.522 26.738 29.460 -0.332 0.000 2.039 60 W HN 0.216 nan 8.180 nan 0.000 1.321 61 S N 0.711 116.404 115.700 -0.011 0.000 2.576 61 S HA 0.563 5.033 4.470 0.001 0.000 0.276 61 S C -0.166 174.300 174.600 -0.223 0.000 1.339 61 S CA -0.586 57.577 58.200 -0.062 0.000 1.039 61 S CB 0.816 64.030 63.200 0.023 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.922 121.675 119.950 -0.329 0.000 2.370 62 F HA 0.554 5.081 4.527 0.001 0.000 0.324 62 F C 0.255 175.684 175.800 -0.618 0.000 1.116 62 F CA -0.514 57.146 58.000 -0.566 0.000 1.123 62 F CB 0.839 39.296 39.000 -0.905 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.253 120.016 120.300 -0.050 0.000 2.534 63 Y HA 0.843 5.393 4.550 0.000 0.000 0.345 63 Y C -2.028 174.041 175.900 0.282 0.000 1.031 63 Y CA -1.837 56.312 58.100 0.082 0.000 1.022 63 Y CB 1.198 39.691 38.460 0.056 0.000 1.292 63 Y HN 0.469 nan 8.280 nan 0.000 0.459 64 L N 3.418 124.964 121.223 0.538 0.000 2.472 64 L HA 0.504 4.844 4.340 0.001 0.000 0.260 64 L C -1.684 175.526 176.870 0.568 0.000 0.963 64 L CA -1.048 54.077 54.840 0.475 0.000 0.829 64 L CB 2.632 44.951 42.059 0.432 0.000 1.348 64 L HN 0.752 nan 8.230 nan 0.000 0.408 65 L N 2.233 123.743 121.223 0.478 0.000 2.287 65 L HA 0.514 4.854 4.340 0.001 0.000 0.287 65 L C -1.362 175.713 176.870 0.341 0.000 1.022 65 L CA 0.095 55.222 54.840 0.479 0.000 0.814 65 L CB 0.814 43.099 42.059 0.378 0.000 1.217 65 L HN 0.270 nan 8.230 nan 0.000 0.420 66 Y N 5.664 126.133 120.300 0.280 0.000 2.330 66 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 66 Y C -0.590 175.408 175.900 0.162 0.000 1.036 66 Y CA -0.124 58.075 58.100 0.166 0.000 1.125 66 Y CB 1.201 39.694 38.460 0.055 0.000 1.194 66 Y HN 0.588 nan 8.280 nan 0.000 0.469 67 Y N -0.425 119.956 120.300 0.135 0.000 2.571 67 Y HA 0.815 5.365 4.550 0.001 0.000 0.341 67 Y C -0.955 175.007 175.900 0.104 0.000 1.076 67 Y CA -1.303 56.843 58.100 0.076 0.000 1.029 67 Y CB 1.940 40.447 38.460 0.078 0.000 1.308 67 Y HN 0.477 nan 8.280 nan 0.000 0.461 68 T N 0.990 115.656 114.554 0.186 0.000 2.982 68 T HA 0.586 4.937 4.350 0.001 0.000 0.321 68 T C -1.265 173.412 174.700 -0.039 0.000 1.229 68 T CA 0.185 62.324 62.100 0.065 0.000 1.044 68 T CB 1.095 69.930 68.868 -0.054 0.000 1.184 68 T HN 1.223 nan 8.240 nan 0.000 0.477 69 E N 2.610 122.647 120.200 -0.270 0.000 2.354 69 E HA 0.631 4.981 4.350 0.001 0.000 0.269 69 E C -0.662 175.853 176.600 -0.142 0.000 1.036 69 E CA -0.380 55.639 56.400 -0.636 0.000 0.876 69 E CB 0.401 29.529 29.700 -0.953 0.000 1.009 69 E HN 0.745 nan 8.360 nan 0.000 0.416 70 F N -1.689 118.016 119.950 -0.409 0.000 2.686 70 F HA 0.753 5.280 4.527 0.000 0.000 0.311 70 F C -0.685 174.984 175.800 -0.218 0.000 1.128 70 F CA -1.470 56.360 58.000 -0.282 0.000 0.946 70 F CB 1.228 39.989 39.000 -0.398 0.000 1.336 70 F HN 0.187 nan 8.300 nan 0.000 0.457 71 T N 3.268 117.592 114.554 -0.383 0.000 2.842 71 T HA 0.505 4.855 4.350 0.001 0.000 0.308 71 T C -2.839 171.651 174.700 -0.349 0.000 1.041 71 T CA -1.137 60.709 62.100 -0.422 0.000 0.964 71 T CB 1.096 69.865 68.868 -0.166 0.000 0.972 71 T HN 0.354 nan 8.240 nan 0.000 0.460 72 P HA 0.272 nan 4.420 nan 0.000 0.268 72 P C -0.044 177.304 177.300 0.080 0.000 1.205 72 P CA -0.163 62.889 63.100 -0.079 0.000 0.771 72 P CB 0.490 32.178 31.700 -0.021 0.000 0.858 73 T N -3.016 111.664 114.554 0.210 0.000 2.887 73 T HA 0.594 4.945 4.350 0.001 0.000 0.292 73 T C 1.195 175.990 174.700 0.158 0.000 1.087 73 T CA -0.279 61.906 62.100 0.141 0.000 1.009 73 T CB 1.019 69.954 68.868 0.113 0.000 1.203 73 T HN 0.196 nan 8.240 nan 0.000 0.518 74 E N 0.131 120.390 120.200 0.098 0.000 2.110 74 E HA -0.004 4.346 4.350 0.001 0.000 0.193 74 E C 2.322 178.970 176.600 0.079 0.000 0.988 74 E CA 2.230 58.677 56.400 0.078 0.000 0.804 74 E CB -1.460 nan 29.700 nan 0.000 0.745 74 E HN 0.980 nan 8.360 nan 0.000 0.458 75 K N 1.090 121.534 120.400 0.074 0.000 2.076 75 K HA 0.008 4.329 4.320 0.001 0.000 0.204 75 K C 1.161 177.796 176.600 0.058 0.000 1.051 75 K CA 0.906 57.225 56.287 0.054 0.000 0.949 75 K CB -0.350 32.172 32.500 0.037 0.000 0.726 75 K HN 0.457 nan 8.250 nan 0.000 0.443 76 D N 1.688 122.142 120.400 0.089 0.000 2.383 76 D HA 0.206 4.847 4.640 0.001 0.000 0.252 76 D C -0.884 175.450 176.300 0.056 0.000 1.166 76 D CA 0.121 54.135 54.000 0.022 0.000 0.879 76 D CB 1.256 42.081 40.800 0.042 0.000 1.164 76 D HN 0.320 nan 8.370 nan 0.000 0.462 77 E N 1.545 121.685 120.200 -0.099 0.000 2.171 77 E HA 0.390 4.741 4.350 0.001 0.000 0.271 77 E C -0.849 175.669 176.600 -0.137 0.000 0.916 77 E CA -0.665 55.751 56.400 0.027 0.000 0.774 77 E CB 1.444 31.166 29.700 0.037 0.000 1.128 77 E HN 0.319 nan 8.360 nan 0.000 0.403 78 Y N 0.009 120.476 120.300 0.278 0.000 2.549 78 Y HA 0.799 5.349 4.550 0.000 0.000 0.339 78 Y C 0.448 176.449 175.900 0.169 0.000 1.053 78 Y CA -0.780 57.423 58.100 0.173 0.000 1.105 78 Y CB 2.458 40.959 38.460 0.068 0.000 1.258 78 Y HN 0.768 nan 8.280 nan 0.000 0.478 79 A N 0.303 123.256 122.820 0.223 0.000 2.610 79 A HA 0.650 4.971 4.320 0.001 0.000 0.291 79 A C -1.910 175.715 177.584 0.067 0.000 1.086 79 A CA -0.729 51.396 52.037 0.146 0.000 0.677 79 A CB 1.055 20.113 19.000 0.097 0.000 1.278 79 A HN 0.821 nan 8.150 nan 0.000 0.414 80 c N 0.572 119.200 118.600 0.047 0.000 2.382 80 c HA 0.844 5.414 4.570 0.001 0.000 0.327 80 c C 0.082 174.155 174.090 -0.028 0.000 1.250 80 c CA -0.446 55.877 56.329 -0.010 0.000 1.707 80 c CB 0.558 43.064 42.510 -0.006 0.000 2.272 80 c HN 0.874 nan 8.230 nan 0.000 0.506 81 R N 4.507 124.966 120.500 -0.069 0.000 2.360 81 R HA 0.733 5.074 4.340 0.001 0.000 0.318 81 R C -1.727 174.500 176.300 -0.122 0.000 0.950 81 R CA -0.297 55.759 56.100 -0.074 0.000 0.837 81 R CB 1.184 31.446 30.300 -0.063 0.000 1.165 81 R HN 0.650 nan 8.270 nan 0.000 0.458 82 V N 4.405 124.254 119.914 -0.108 0.000 2.540 82 V HA 0.412 4.532 4.120 0.001 0.000 0.302 82 V C -0.452 175.580 176.094 -0.102 0.000 1.035 82 V CA -0.868 61.345 62.300 -0.145 0.000 0.873 82 V CB 1.801 33.532 31.823 -0.152 0.000 0.992 82 V HN 0.843 nan 8.190 nan 0.000 0.428 83 N N 1.997 120.632 118.700 -0.108 0.000 2.238 83 N HA 0.578 5.318 4.740 0.001 0.000 0.302 83 N C -1.535 173.963 175.510 -0.020 0.000 1.072 83 N CA -0.593 52.422 53.050 -0.058 0.000 0.792 83 N CB 1.479 39.928 38.487 -0.064 0.000 1.425 83 N HN 0.885 nan 8.380 nan 0.000 0.478 84 H N 2.113 121.117 119.070 -0.110 0.000 3.064 84 H HA 0.075 4.631 4.556 0.000 0.000 0.352 84 H C 0.080 175.381 175.328 -0.045 0.000 1.260 84 H CA -0.525 55.463 56.048 -0.100 0.000 1.160 84 H CB 1.885 31.571 29.762 -0.127 0.000 1.879 84 H HN 0.392 nan 8.280 nan 0.000 0.544 85 V N 3.171 122.800 119.914 -0.475 0.000 2.453 85 V HA -0.257 3.863 4.120 0.001 0.000 0.252 85 V C 2.126 178.194 176.094 -0.043 0.000 1.068 85 V CA 3.229 65.386 62.300 -0.238 0.000 1.070 85 V CB -0.643 31.020 31.823 -0.266 0.000 0.664 85 V HN 0.925 nan 8.190 nan 0.000 0.461 86 T N -1.736 112.895 114.554 0.128 0.000 2.962 86 T HA 0.043 4.393 4.350 0.001 0.000 0.270 86 T C 0.682 175.450 174.700 0.112 0.000 1.088 86 T CA 0.550 62.759 62.100 0.181 0.000 1.127 86 T CB -0.449 68.590 68.868 0.285 0.000 0.883 86 T HN 0.398 nan 8.240 nan 0.000 0.493 87 L N 2.662 123.945 121.223 0.100 0.000 2.265 87 L HA 0.385 4.725 4.340 0.001 0.000 0.289 87 L C 1.509 178.392 176.870 0.022 0.000 1.033 87 L CA -0.630 54.242 54.840 0.052 0.000 0.814 87 L CB 1.570 43.656 42.059 0.045 0.000 1.203 87 L HN 0.180 nan 8.230 nan 0.000 0.423 88 S N 1.491 117.200 115.700 0.016 0.000 2.489 88 S HA 0.053 4.524 4.470 0.001 0.000 0.228 88 S C 0.637 175.237 174.600 -0.001 0.000 0.995 88 S CA 0.201 58.404 58.200 0.005 0.000 0.934 88 S CB 0.108 63.312 63.200 0.006 0.000 0.771 88 S HN 0.647 nan 8.310 nan 0.000 0.522 89 Q N 1.363 121.163 119.800 0.001 0.000 2.347 89 Q HA 0.486 4.826 4.340 0.001 0.000 0.271 89 Q C -3.153 172.842 176.000 -0.008 0.000 1.064 89 Q CA -2.248 53.553 55.803 -0.004 0.000 0.800 89 Q CB 1.903 30.640 28.738 -0.001 0.000 1.304 89 Q HN 0.128 nan 8.270 nan 0.000 0.438 90 P HA 0.078 nan 4.420 nan 0.000 0.267 90 P C -0.675 176.613 177.300 -0.020 0.000 1.205 90 P CA 0.209 63.294 63.100 -0.025 0.000 0.765 90 P CB 0.218 31.899 31.700 -0.032 0.000 0.828 91 K N 3.433 123.818 120.400 -0.024 0.000 2.234 91 K HA 0.394 4.714 4.320 0.001 0.000 0.277 91 K C -0.278 176.313 176.600 -0.015 0.000 1.038 91 K CA -0.530 55.748 56.287 -0.015 0.000 0.888 91 K CB -0.154 32.338 32.500 -0.013 0.000 1.091 91 K HN 0.410 nan 8.250 nan 0.000 0.467 92 I N 2.036 122.605 120.570 -0.002 0.000 2.321 92 I HA 0.309 4.479 4.170 0.001 0.000 0.291 92 I C -0.412 175.720 176.117 0.026 0.000 0.998 92 I CA -0.809 60.496 61.300 0.007 0.000 1.227 92 I CB 2.054 40.059 38.000 0.009 0.000 1.368 92 I HN 0.374 nan 8.210 nan 0.000 0.466 93 V N 6.661 126.600 119.914 0.042 0.000 2.378 93 V HA 0.362 4.482 4.120 0.001 0.000 0.288 93 V C 0.176 176.333 176.094 0.104 0.000 1.016 93 V CA -1.110 61.232 62.300 0.070 0.000 0.840 93 V CB 1.196 33.069 31.823 0.082 0.000 0.994 93 V HN 0.584 nan 8.190 nan 0.000 0.431 94 K N 2.958 123.423 120.400 0.108 0.000 2.295 94 K HA 0.156 4.476 4.320 0.001 0.000 0.270 94 K C -0.515 176.221 176.600 0.227 0.000 1.011 94 K CA -0.382 55.993 56.287 0.148 0.000 0.953 94 K CB 1.031 33.591 32.500 0.100 0.000 0.956 94 K HN 0.691 nan 8.250 nan 0.000 0.477 95 W N 4.152 125.509 121.300 0.096 0.000 2.356 95 W HA 0.058 4.718 4.660 0.000 0.000 0.311 95 W C -0.547 176.045 176.519 0.121 0.000 1.328 95 W CA -0.215 57.199 57.345 0.114 0.000 1.251 95 W CB 0.388 29.926 29.460 0.131 0.000 1.280 95 W HN 0.405 nan 8.180 nan 0.000 0.524 96 D N 5.835 126.029 120.400 -0.343 0.000 2.408 96 D HA 0.154 4.795 4.640 0.001 0.000 0.243 96 D C 1.315 177.191 176.300 -0.707 0.000 1.075 96 D CA -0.526 53.188 54.000 -0.477 0.000 0.832 96 D CB 1.282 41.983 40.800 -0.165 0.000 1.162 96 D HN 0.681 nan 8.370 nan 0.000 0.515 97 R N 2.271 122.220 120.500 -0.919 0.000 2.237 97 R HA -0.013 4.328 4.340 0.001 0.000 0.219 97 R C -0.001 176.212 176.300 -0.145 0.000 1.080 97 R CA 0.791 56.542 56.100 -0.582 0.000 0.995 97 R CB 0.142 30.129 30.300 -0.521 0.000 0.875 97 R HN 0.192 nan 8.270 nan 0.000 0.462 98 D N 0.194 120.508 120.400 -0.144 0.000 2.328 98 D HA 0.172 4.812 4.640 0.001 0.000 0.221 98 D C 0.524 176.816 176.300 -0.012 0.000 1.072 98 D CA 0.520 54.491 54.000 -0.049 0.000 0.850 98 D CB 0.349 41.117 40.800 -0.054 0.000 0.922 98 D HN 0.296 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.623 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411