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 3kpr_1_B 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 0.000 176.135 176.117 0.030 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 2 Q N 2.100 121.945 119.800 0.074 0.000 2.331 2 Q HA 0.721 5.062 4.340 0.001 0.000 0.272 2 Q C -1.400 174.701 176.000 0.168 0.000 1.062 2 Q CA -0.903 54.996 55.803 0.160 0.000 0.806 2 Q CB 2.973 31.794 28.738 0.140 0.000 1.312 2 Q HN 0.567 nan 8.270 nan 0.000 0.431 3 R N 1.009 121.660 120.500 0.253 0.000 2.532 3 R HA 0.358 4.698 4.340 0.001 0.000 0.297 3 R C -0.818 175.597 176.300 0.191 0.000 0.984 3 R CA -0.573 55.649 56.100 0.203 0.000 0.884 3 R CB 2.298 32.715 30.300 0.196 0.000 1.182 3 R HN 0.528 nan 8.270 nan 0.000 0.442 4 T N 3.851 118.476 114.554 0.118 0.000 2.919 4 T HA 0.250 4.601 4.350 0.001 0.000 0.302 4 T C -2.071 172.634 174.700 0.008 0.000 1.031 4 T CA -1.383 60.744 62.100 0.044 0.000 1.127 4 T CB 0.654 69.555 68.868 0.055 0.000 0.952 4 T HN 0.297 nan 8.240 nan 0.000 0.540 5 P HA 0.292 nan 4.420 nan 0.000 0.275 5 P C -1.033 176.276 177.300 0.014 0.000 1.227 5 P CA -0.408 62.671 63.100 -0.036 0.000 0.781 5 P CB 0.583 32.117 31.700 -0.277 0.000 0.906 6 K N 2.977 123.417 120.400 0.067 0.000 2.213 6 K HA 0.504 4.825 4.320 0.001 0.000 0.270 6 K C -0.129 176.506 176.600 0.058 0.000 1.002 6 K CA -0.556 55.768 56.287 0.061 0.000 0.868 6 K CB 0.691 33.238 32.500 0.079 0.000 1.093 6 K HN 0.437 nan 8.250 nan 0.000 0.454 7 I N 2.052 122.662 120.570 0.066 0.000 2.474 7 I HA 0.294 4.465 4.170 0.001 0.000 0.294 7 I C -0.420 175.791 176.117 0.157 0.000 1.005 7 I CA -0.837 60.516 61.300 0.089 0.000 1.113 7 I CB 1.788 39.815 38.000 0.045 0.000 1.289 7 I HN 0.361 nan 8.210 nan 0.000 0.436 8 Q N 4.756 124.709 119.800 0.254 0.000 2.305 8 Q HA 0.604 4.945 4.340 0.001 0.000 0.271 8 Q C -1.527 174.742 176.000 0.448 0.000 1.046 8 Q CA -0.850 55.157 55.803 0.341 0.000 0.798 8 Q CB 3.516 32.472 28.738 0.362 0.000 1.286 8 Q HN 0.477 nan 8.270 nan 0.000 0.435 9 V N 3.214 123.373 119.914 0.408 0.000 2.409 9 V HA 0.646 4.767 4.120 0.001 0.000 0.291 9 V C -0.995 175.454 176.094 0.591 0.000 1.020 9 V CA -0.755 61.761 62.300 0.361 0.000 0.848 9 V CB 0.133 32.126 31.823 0.284 0.000 0.990 9 V HN 0.752 nan 8.190 nan 0.000 0.430 10 Y N 1.701 122.159 120.300 0.264 0.000 2.641 10 Y HA 0.771 5.322 4.550 0.001 0.000 0.333 10 Y C -0.244 175.741 175.900 0.142 0.000 1.174 10 Y CA -1.172 57.146 58.100 0.362 0.000 1.057 10 Y CB 0.897 39.495 38.460 0.229 0.000 1.322 10 Y HN 0.592 nan 8.280 nan 0.000 0.457 11 S N 1.294 117.240 115.700 0.411 0.000 2.672 11 S HA 0.446 4.917 4.470 0.001 0.000 0.276 11 S C 0.823 175.543 174.600 0.201 0.000 1.207 11 S CA -0.415 57.907 58.200 0.202 0.000 1.002 11 S CB 2.049 65.521 63.200 0.454 0.000 0.998 11 S HN 1.021 nan 8.310 nan 0.000 0.542 12 R N 0.251 120.787 120.500 0.060 0.000 2.073 12 R HA 0.009 4.350 4.340 0.001 0.000 0.229 12 R C 0.112 176.250 176.300 -0.270 0.000 1.120 12 R CA 1.016 57.018 56.100 -0.165 0.000 0.967 12 R CB -0.128 29.948 30.300 -0.373 0.000 0.862 12 R HN 0.775 nan 8.270 nan 0.000 0.436 13 H N -0.290 118.888 119.070 0.181 0.000 2.710 13 H HA 0.317 4.873 4.556 0.001 0.000 0.361 13 H C -2.362 173.069 175.328 0.172 0.000 1.175 13 H CA -2.829 53.304 56.048 0.142 0.000 1.206 13 H CB 1.139 30.965 29.762 0.106 0.000 1.750 13 H HN 0.062 nan 8.280 nan 0.000 0.553 14 P HA -0.002 nan 4.420 nan 0.000 0.256 14 P C -0.241 177.185 177.300 0.210 0.000 1.173 14 P CA 0.094 63.314 63.100 0.201 0.000 0.768 14 P CB -0.185 31.595 31.700 0.134 0.000 0.758 15 A N 3.707 126.679 122.820 0.253 0.000 2.511 15 A HA 0.143 4.464 4.320 0.001 0.000 0.242 15 A C 0.383 178.062 177.584 0.159 0.000 1.069 15 A CA 0.251 52.453 52.037 0.275 0.000 0.763 15 A CB -0.188 19.090 19.000 0.462 0.000 1.001 15 A HN 0.614 nan 8.150 nan 0.000 0.498 16 E N 1.552 121.816 120.200 0.108 0.000 2.275 16 E HA 0.241 4.591 4.350 0.001 0.000 0.270 16 E C -1.153 175.467 176.600 0.034 0.000 0.882 16 E CA -0.826 55.610 56.400 0.061 0.000 0.758 16 E CB 0.922 30.645 29.700 0.037 0.000 1.195 16 E HN 0.712 nan 8.360 nan 0.000 0.419 17 N N 1.876 120.602 118.700 0.043 0.000 2.411 17 N HA 0.146 4.887 4.740 0.001 0.000 0.265 17 N C 0.777 176.289 175.510 0.004 0.000 1.266 17 N CA 1.712 54.782 53.050 0.035 0.000 0.889 17 N CB 0.942 39.456 38.487 0.045 0.000 1.069 17 N HN 0.837 nan 8.380 nan 0.000 0.476 18 G N 1.476 110.265 108.800 -0.017 0.000 2.225 18 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 18 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 18 G C 0.304 175.169 174.900 -0.057 0.000 0.988 18 G CA 0.139 45.221 45.100 -0.031 0.000 0.625 18 G HN 0.602 nan 8.290 nan 0.000 0.527 19 K N 1.219 121.578 120.400 -0.069 0.000 2.172 19 K HA 0.562 4.883 4.320 0.001 0.000 0.276 19 K C 0.492 177.010 176.600 -0.136 0.000 1.013 19 K CA 0.005 56.248 56.287 -0.074 0.000 0.913 19 K CB 1.013 33.490 32.500 -0.039 0.000 1.055 19 K HN 0.122 nan 8.250 nan 0.000 0.461 20 S N 2.729 118.361 115.700 -0.113 0.000 2.562 20 S HA 0.107 4.578 4.470 0.001 0.000 0.281 20 S C -0.378 174.156 174.600 -0.110 0.000 1.333 20 S CA -0.177 57.933 58.200 -0.150 0.000 1.052 20 S CB 0.197 63.343 63.200 -0.090 0.000 0.884 20 S HN 0.731 nan 8.310 nan 0.000 0.506 21 N N 1.654 120.228 118.700 -0.209 0.000 3.106 21 N HA 0.450 5.190 4.740 0.001 0.000 0.253 21 N C -2.157 173.353 175.510 0.001 0.000 1.506 21 N CA -0.560 52.479 53.050 -0.017 0.000 0.876 21 N CB 0.868 39.279 38.487 -0.126 0.000 1.452 21 N HN 0.496 nan 8.380 nan 0.000 0.542 22 F N 1.202 121.247 119.950 0.157 0.000 2.477 22 F HA 0.453 4.981 4.527 0.001 0.000 0.335 22 F C 0.023 175.816 175.800 -0.011 0.000 1.130 22 F CA -0.725 57.347 58.000 0.120 0.000 0.948 22 F CB 1.377 40.363 39.000 -0.023 0.000 1.154 22 F HN 0.227 nan 8.300 nan 0.000 0.439 23 L N 5.599 126.731 121.223 -0.152 0.000 2.281 23 L HA 0.462 4.802 4.340 0.001 0.000 0.285 23 L C -0.757 175.878 176.870 -0.392 0.000 1.074 23 L CA -0.080 54.302 54.840 -0.763 0.000 0.817 23 L CB 0.109 41.238 42.059 -1.551 0.000 1.168 23 L HN 0.425 nan 8.230 nan 0.000 0.434 24 N N 3.970 122.362 118.700 -0.514 0.000 2.372 24 N HA 0.328 5.069 4.740 0.001 0.000 0.291 24 N C -1.330 173.949 175.510 -0.385 0.000 1.024 24 N CA -0.306 52.463 53.050 -0.469 0.000 0.873 24 N CB 1.724 39.650 38.487 -0.935 0.000 1.206 24 N HN 0.609 nan 8.380 nan 0.000 0.486 25 c N 3.968 122.539 118.600 -0.049 0.000 2.301 25 c HA 0.418 4.989 4.570 0.001 0.000 0.323 25 c C -0.843 173.433 174.090 0.311 0.000 1.265 25 c CA -0.726 55.663 56.329 0.101 0.000 1.503 25 c CB -1.333 41.209 42.510 0.054 0.000 2.195 25 c HN 0.665 nan 8.230 nan 0.000 0.477 26 Y N 6.792 127.254 120.300 0.269 0.000 2.417 26 Y HA 0.555 5.106 4.550 0.001 0.000 0.336 26 Y C -0.101 175.970 175.900 0.285 0.000 0.961 26 Y CA -0.664 57.638 58.100 0.337 0.000 1.215 26 Y CB 1.068 39.785 38.460 0.429 0.000 1.120 26 Y HN 0.629 nan 8.280 nan 0.000 0.499 27 V N 3.773 123.665 119.914 -0.037 0.000 2.394 27 V HA 0.854 4.974 4.120 0.001 0.000 0.282 27 V C -0.305 175.760 176.094 -0.049 0.000 1.031 27 V CA -0.356 61.920 62.300 -0.041 0.000 0.881 27 V CB 0.533 32.333 31.823 -0.038 0.000 0.982 27 V HN 0.781 nan 8.190 nan 0.000 0.451 28 S N 1.950 117.645 115.700 -0.009 0.000 2.618 28 S HA 0.848 5.319 4.470 0.001 0.000 0.277 28 S C 0.549 175.265 174.600 0.194 0.000 1.138 28 S CA -0.167 58.061 58.200 0.045 0.000 0.844 28 S CB 1.403 64.484 63.200 -0.200 0.000 1.127 28 S HN 2.559 nan 8.310 nan 0.000 0.474 29 G N 0.607 109.481 108.800 0.124 0.000 2.221 29 G HA2 -0.170 3.791 3.960 0.001 0.000 0.265 29 G HA3 -0.170 3.791 3.960 0.001 0.000 0.265 29 G C -0.325 174.675 174.900 0.166 0.000 1.041 29 G CA 0.583 45.750 45.100 0.112 0.000 0.807 29 G HN 1.634 nan 8.290 nan 0.000 0.502 30 F N -1.216 118.807 119.950 0.122 0.000 2.523 30 F HA 0.919 5.447 4.527 0.002 0.000 0.329 30 F C -0.077 175.933 175.800 0.350 0.000 1.061 30 F CA -1.887 56.166 58.000 0.088 0.000 0.967 30 F CB 1.709 40.585 39.000 -0.206 0.000 1.218 30 F HN 0.196 nan 8.300 nan 0.000 0.480 31 H N 1.119 120.482 119.070 0.488 0.000 3.137 31 H HA 0.332 4.889 4.556 0.001 0.000 0.336 31 H C -3.069 172.562 175.328 0.505 0.000 1.055 31 H CA -1.446 54.896 56.048 0.490 0.000 1.349 31 H CB 2.968 32.871 29.762 0.236 0.000 1.939 31 H HN 0.432 nan 8.280 nan 0.000 0.487 32 P HA 0.078 nan 4.420 nan 0.000 0.289 32 P C 0.794 178.201 177.300 0.179 0.000 1.299 32 P CA -0.095 63.104 63.100 0.166 0.000 0.766 32 P CB 0.767 32.517 31.700 0.084 0.000 1.226 33 S N -2.506 113.062 115.700 -0.220 0.000 2.428 33 S HA -0.038 4.432 4.470 0.001 0.000 0.230 33 S C 0.505 175.074 174.600 -0.051 0.000 1.014 33 S CA 0.653 58.534 58.200 -0.532 0.000 0.957 33 S CB -0.967 61.616 63.200 -1.029 0.000 0.784 33 S HN 0.300 nan 8.310 nan 0.000 0.499 34 D N 1.510 121.872 120.400 -0.063 0.000 2.383 34 D HA 0.510 5.151 4.640 0.001 0.000 0.252 34 D C -0.664 175.604 176.300 -0.054 0.000 1.166 34 D CA 0.364 54.325 54.000 -0.067 0.000 0.879 34 D CB 0.847 41.587 40.800 -0.100 0.000 1.164 34 D HN 0.418 nan 8.370 nan 0.000 0.462 35 I N 1.324 121.855 120.570 -0.065 0.000 2.649 35 I HA 0.113 4.284 4.170 0.001 0.000 0.289 35 I C -1.072 174.960 176.117 -0.142 0.000 1.222 35 I CA -0.634 60.593 61.300 -0.122 0.000 1.046 35 I CB 1.742 39.526 38.000 -0.360 0.000 1.272 35 I HN 0.130 nan 8.210 nan 0.000 0.425 36 E N 6.807 126.914 120.200 -0.154 0.000 2.130 36 E HA 0.517 4.868 4.350 0.001 0.000 0.284 36 E C -1.700 174.738 176.600 -0.270 0.000 1.018 36 E CA -0.503 55.793 56.400 -0.174 0.000 0.817 36 E CB 1.271 30.896 29.700 -0.125 0.000 1.078 36 E HN 0.417 nan 8.360 nan 0.000 0.396 37 V N 5.403 125.059 119.914 -0.431 0.000 2.531 37 V HA 0.357 4.478 4.120 0.001 0.000 0.301 37 V C -0.576 175.198 176.094 -0.535 0.000 1.034 37 V CA -0.861 61.053 62.300 -0.644 0.000 0.865 37 V CB 1.880 32.938 31.823 -1.276 0.000 0.995 37 V HN 0.709 nan 8.190 nan 0.000 0.424 38 D N 4.249 124.461 120.400 -0.312 0.000 2.646 38 D HA 0.545 5.186 4.640 0.001 0.000 0.245 38 D C -0.719 175.505 176.300 -0.125 0.000 1.099 38 D CA -0.366 53.529 54.000 -0.175 0.000 0.849 38 D CB 3.101 43.835 40.800 -0.110 0.000 1.448 38 D HN 0.291 nan 8.370 nan 0.000 0.489 39 L N 1.668 122.849 121.223 -0.070 0.000 2.334 39 L HA 0.476 4.816 4.340 0.001 0.000 0.277 39 L C -0.222 176.640 176.870 -0.013 0.000 1.075 39 L CA -0.548 54.267 54.840 -0.041 0.000 0.804 39 L CB 0.880 42.916 42.059 -0.039 0.000 1.174 39 L HN 0.130 nan 8.230 nan 0.000 0.438 40 L N 3.304 124.533 121.223 0.009 0.000 2.362 40 L HA 0.559 4.900 4.340 0.001 0.000 0.271 40 L C -0.448 176.421 176.870 -0.002 0.000 1.002 40 L CA -0.667 54.174 54.840 0.002 0.000 0.818 40 L CB 2.031 44.083 42.059 -0.013 0.000 1.298 40 L HN 0.480 nan 8.230 nan 0.000 0.420 41 K N 3.024 123.382 120.400 -0.070 0.000 2.535 41 K HA 0.283 4.603 4.320 0.001 0.000 0.253 41 K C -0.620 175.868 176.600 -0.187 0.000 0.953 41 K CA -0.478 55.661 56.287 -0.247 0.000 0.863 41 K CB 0.714 33.116 32.500 -0.163 0.000 1.111 41 K HN 0.680 nan 8.250 nan 0.000 0.431 42 N N 3.215 121.789 118.700 -0.211 0.000 2.727 42 N HA -0.233 4.508 4.740 0.001 0.000 0.249 42 N C 0.609 176.079 175.510 -0.068 0.000 1.048 42 N CA 1.537 54.517 53.050 -0.116 0.000 0.714 42 N CB -1.303 37.124 38.487 -0.100 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.111 107.655 108.800 -0.057 0.000 2.299 43 G HA2 -0.333 3.628 3.960 0.001 0.000 0.237 43 G HA3 -0.333 3.628 3.960 0.001 0.000 0.237 43 G C -0.125 174.756 174.900 -0.033 0.000 1.027 43 G CA 0.472 45.551 45.100 -0.035 0.000 0.619 43 G HN 0.530 nan 8.290 nan 0.000 0.513 44 E N 1.118 121.295 120.200 -0.038 0.000 2.313 44 E HA 0.406 4.757 4.350 0.001 0.000 0.276 44 E C 0.651 177.236 176.600 -0.024 0.000 1.031 44 E CA -0.710 55.673 56.400 -0.028 0.000 0.857 44 E CB 0.937 30.621 29.700 -0.026 0.000 1.040 44 E HN 0.374 nan 8.360 nan 0.000 0.408 45 R N 3.380 123.868 120.500 -0.020 0.000 2.537 45 R HA 0.108 4.449 4.340 0.001 0.000 0.280 45 R C -0.506 175.790 176.300 -0.007 0.000 1.058 45 R CA -0.138 55.951 56.100 -0.018 0.000 1.057 45 R CB 0.300 30.586 30.300 -0.023 0.000 0.973 45 R HN 0.480 nan 8.270 nan 0.000 0.438 46 I N 3.793 124.364 120.570 0.001 0.000 2.342 46 I HA 0.108 4.279 4.170 0.001 0.000 0.291 46 I C 0.286 176.408 176.117 0.008 0.000 1.010 46 I CA -0.325 60.982 61.300 0.013 0.000 1.308 46 I CB 1.533 39.550 38.000 0.028 0.000 1.400 46 I HN 0.579 nan 8.210 nan 0.000 0.488 47 E N 5.155 125.360 120.200 0.007 0.000 2.392 47 E HA 0.171 4.522 4.350 0.001 0.000 0.259 47 E C -0.222 176.381 176.600 0.005 0.000 1.108 47 E CA -0.187 56.216 56.400 0.005 0.000 0.916 47 E CB 0.396 30.098 29.700 0.003 0.000 0.989 47 E HN 0.310 nan 8.360 nan 0.000 0.432 48 K N -0.614 119.788 120.400 0.004 0.000 3.117 48 K HA -0.167 4.154 4.320 0.001 0.000 0.269 48 K C -0.952 175.640 176.600 -0.013 0.000 1.098 48 K CA -0.009 56.278 56.287 -0.002 0.000 0.785 48 K CB -1.704 30.795 32.500 -0.002 0.000 1.242 48 K HN 0.182 nan 8.250 nan 0.000 0.491 49 V N 1.864 121.778 119.914 0.000 0.000 2.446 49 V HA -0.008 4.113 4.120 0.001 0.000 0.276 49 V C 0.818 176.876 176.094 -0.059 0.000 1.030 49 V CA 0.434 62.728 62.300 -0.009 0.000 1.033 49 V CB 0.819 32.688 31.823 0.077 0.000 0.993 49 V HN 0.153 nan 8.190 nan 0.000 0.477 50 E N 4.386 124.447 120.200 -0.232 0.000 2.115 50 E HA 0.371 4.722 4.350 0.001 0.000 0.282 50 E C -0.354 175.891 176.600 -0.592 0.000 0.987 50 E CA -0.418 55.775 56.400 -0.346 0.000 0.797 50 E CB 0.863 30.343 29.700 -0.368 0.000 1.086 50 E HN 0.934 nan 8.360 nan 0.000 0.397 51 H N 0.030 118.770 119.070 -0.550 0.000 2.508 51 H HA 0.493 5.050 4.556 0.001 0.000 0.344 51 H C 0.171 175.327 175.328 -0.286 0.000 1.192 51 H CA -1.070 54.588 56.048 -0.650 0.000 1.290 51 H CB 1.043 30.068 29.762 -1.228 0.000 1.571 51 H HN 0.381 nan 8.280 nan 0.000 0.555 52 S N 0.788 116.366 115.700 -0.204 0.000 2.634 52 S HA 0.107 4.578 4.470 0.001 0.000 0.261 52 S C -0.322 174.148 174.600 -0.217 0.000 1.271 52 S CA -0.896 57.239 58.200 -0.108 0.000 0.985 52 S CB 0.623 63.892 63.200 0.116 0.000 0.968 52 S HN 0.748 nan 8.310 nan 0.000 0.568 53 D N 0.620 120.951 120.400 -0.116 0.000 2.264 53 D HA 0.227 4.868 4.640 0.001 0.000 0.249 53 D C -0.143 176.155 176.300 -0.002 0.000 1.070 53 D CA -0.445 53.511 54.000 -0.074 0.000 0.912 53 D CB 0.906 41.671 40.800 -0.059 0.000 1.193 53 D HN 0.425 nan 8.370 nan 0.000 0.427 54 L N 1.796 123.040 121.223 0.035 0.000 2.584 54 L HA 0.048 4.389 4.340 0.001 0.000 0.272 54 L C 0.149 177.033 176.870 0.025 0.000 1.195 54 L CA 0.958 55.828 54.840 0.050 0.000 0.920 54 L CB 0.088 42.174 42.059 0.045 0.000 1.173 54 L HN 0.246 nan 8.230 nan 0.000 0.489 55 S N 4.135 119.754 115.700 -0.136 0.000 2.661 55 S HA 0.895 5.366 4.470 0.001 0.000 0.285 55 S C -1.032 173.324 174.600 -0.407 0.000 1.138 55 S CA -0.571 57.401 58.200 -0.381 0.000 0.855 55 S CB 0.974 63.780 63.200 -0.657 0.000 1.136 55 S HN 0.459 nan 8.310 nan 0.000 0.484 56 F N -0.638 119.115 119.950 -0.328 0.000 2.645 56 F HA 0.810 5.338 4.527 0.001 0.000 0.310 56 F C -0.125 175.741 175.800 0.110 0.000 1.102 56 F CA -0.942 56.962 58.000 -0.159 0.000 0.952 56 F CB 0.837 39.637 39.000 -0.333 0.000 1.326 56 F HN 0.404 nan 8.300 nan 0.000 0.456 57 S N 0.433 116.332 115.700 0.331 0.000 2.646 57 S HA 0.262 4.733 4.470 0.001 0.000 0.273 57 S C 1.091 175.698 174.600 0.012 0.000 1.168 57 S CA -0.715 57.586 58.200 0.169 0.000 1.013 57 S CB 1.090 64.363 63.200 0.123 0.000 1.098 57 S HN 0.790 nan 8.310 nan 0.000 0.544 58 K N 0.788 121.131 120.400 -0.094 0.000 2.152 58 K HA -0.163 4.158 4.320 0.001 0.000 0.206 58 K C 0.871 177.233 176.600 -0.398 0.000 1.048 58 K CA 1.703 57.847 56.287 -0.237 0.000 0.933 58 K CB -0.242 32.160 32.500 -0.164 0.000 0.721 58 K HN 0.627 nan 8.250 nan 0.000 0.447 59 D N -2.036 118.223 120.400 -0.234 0.000 2.340 59 D HA -0.124 4.517 4.640 0.001 0.000 0.220 59 D C -0.039 176.193 176.300 -0.113 0.000 1.039 59 D CA 0.133 54.013 54.000 -0.200 0.000 0.866 59 D CB -0.430 40.340 40.800 -0.050 0.000 0.913 59 D HN 0.469 nan 8.370 nan 0.000 0.523 60 W N 0.088 121.378 121.300 -0.016 0.000 1.273 60 W HA -0.279 4.382 4.660 0.001 0.000 0.240 60 W C 0.342 176.664 176.519 -0.327 0.000 0.987 60 W CA 0.398 57.623 57.345 -0.200 0.000 0.393 60 W CB -2.234 27.050 29.460 -0.294 0.000 1.994 60 W HN 0.174 nan 8.180 nan 0.000 1.170 61 S N 1.099 116.812 115.700 0.022 0.000 2.564 61 S HA 0.543 5.013 4.470 0.001 0.000 0.278 61 S C -0.217 174.281 174.600 -0.169 0.000 1.333 61 S CA -0.523 57.646 58.200 -0.051 0.000 1.048 61 S CB 0.640 63.864 63.200 0.041 0.000 0.900 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 2.193 121.969 119.950 -0.290 0.000 2.382 62 F HA 0.509 5.037 4.527 0.001 0.000 0.331 62 F C 0.288 175.790 175.800 -0.497 0.000 1.121 62 F CA -0.578 57.107 58.000 -0.526 0.000 1.183 62 F CB 0.693 39.094 39.000 -0.998 0.000 1.207 62 F HN 0.743 nan 8.300 nan 0.000 0.555 63 Y N 0.099 120.411 120.300 0.020 0.000 2.492 63 Y HA 0.839 5.389 4.550 0.001 0.000 0.346 63 Y C -1.944 174.110 175.900 0.257 0.000 0.997 63 Y CA -1.751 56.404 58.100 0.091 0.000 1.025 63 Y CB 1.134 39.645 38.460 0.084 0.000 1.263 63 Y HN 0.465 nan 8.280 nan 0.000 0.454 64 L N 3.945 125.442 121.223 0.456 0.000 2.434 64 L HA 0.527 4.867 4.340 0.001 0.000 0.260 64 L C -1.652 175.530 176.870 0.521 0.000 0.983 64 L CA -1.130 53.981 54.840 0.451 0.000 0.820 64 L CB 2.607 44.954 42.059 0.481 0.000 1.361 64 L HN 0.740 nan 8.230 nan 0.000 0.410 65 L N 2.384 123.897 121.223 0.484 0.000 2.294 65 L HA 0.493 4.833 4.340 0.001 0.000 0.283 65 L C -1.357 175.730 176.870 0.362 0.000 1.015 65 L CA 0.022 55.166 54.840 0.507 0.000 0.831 65 L CB 0.756 43.090 42.059 0.458 0.000 1.217 65 L HN 0.260 nan 8.230 nan 0.000 0.420 66 Y N 5.783 126.239 120.300 0.260 0.000 2.326 66 Y HA 0.534 5.085 4.550 0.001 0.000 0.337 66 Y C -0.470 175.522 175.900 0.153 0.000 1.023 66 Y CA -0.005 58.183 58.100 0.146 0.000 1.143 66 Y CB 0.988 39.485 38.460 0.062 0.000 1.183 66 Y HN 0.601 nan 8.280 nan 0.000 0.485 67 Y N -0.203 120.176 120.300 0.131 0.000 2.562 67 Y HA 0.822 5.373 4.550 0.001 0.000 0.345 67 Y C -0.902 175.050 175.900 0.087 0.000 1.045 67 Y CA -1.218 56.928 58.100 0.077 0.000 1.028 67 Y CB 1.983 40.501 38.460 0.097 0.000 1.297 67 Y HN 0.470 nan 8.280 nan 0.000 0.463 68 T N 0.987 115.661 114.554 0.200 0.000 2.894 68 T HA 0.296 4.646 4.350 0.001 0.000 0.309 68 T C -1.603 173.077 174.700 -0.033 0.000 1.208 68 T CA -0.766 61.375 62.100 0.067 0.000 1.016 68 T CB 1.432 70.288 68.868 -0.018 0.000 1.192 68 T HN 0.807 nan 8.240 nan 0.000 0.491 69 E N 2.408 122.494 120.200 -0.191 0.000 2.366 69 E HA 0.449 4.800 4.350 0.001 0.000 0.266 69 E C -0.723 175.802 176.600 -0.125 0.000 1.015 69 E CA -0.020 56.121 56.400 -0.432 0.000 0.906 69 E CB 0.394 29.862 29.700 -0.387 0.000 0.979 69 E HN 0.422 nan 8.360 nan 0.000 0.443 70 F N -0.305 119.412 119.950 -0.388 0.000 2.645 70 F HA 0.517 5.045 4.527 0.001 0.000 0.310 70 F C -1.204 174.436 175.800 -0.266 0.000 1.102 70 F CA -1.046 56.766 58.000 -0.314 0.000 0.952 70 F CB 1.537 40.247 39.000 -0.484 0.000 1.326 70 F HN 0.033 nan 8.300 nan 0.000 0.456 71 T N 4.161 118.343 114.554 -0.620 0.000 2.934 71 T HA 0.401 4.752 4.350 0.001 0.000 0.328 71 T C -2.921 171.476 174.700 -0.505 0.000 1.068 71 T CA -1.199 60.538 62.100 -0.604 0.000 1.018 71 T CB 1.103 69.832 68.868 -0.232 0.000 1.009 71 T HN 0.435 nan 8.240 nan 0.000 0.471 72 P HA 0.164 nan 4.420 nan 0.000 0.263 72 P C -0.141 177.228 177.300 0.115 0.000 1.195 72 P CA -0.001 63.060 63.100 -0.065 0.000 0.762 72 P CB 0.367 32.135 31.700 0.113 0.000 0.799 73 T N -1.206 113.512 114.554 0.273 0.000 2.916 73 T HA 0.312 4.663 4.350 0.001 0.000 0.292 73 T C 0.753 175.571 174.700 0.197 0.000 1.055 73 T CA -0.627 61.582 62.100 0.182 0.000 1.009 73 T CB 1.897 70.853 68.868 0.147 0.000 1.118 73 T HN 0.107 nan 8.240 nan 0.000 0.497 74 E N -0.066 120.209 120.200 0.125 0.000 2.482 74 E HA 0.065 4.415 4.350 0.001 0.000 0.196 74 E C 1.536 178.189 176.600 0.088 0.000 1.047 74 E CA 0.706 57.167 56.400 0.102 0.000 0.869 74 E CB 0.010 29.749 29.700 0.066 0.000 0.836 74 E HN 0.517 nan 8.360 nan 0.000 0.520 75 K N 0.136 120.589 120.400 0.088 0.000 2.128 75 K HA 0.063 4.384 4.320 0.001 0.000 0.202 75 K C -0.040 176.591 176.600 0.052 0.000 1.050 75 K CA 0.464 56.787 56.287 0.059 0.000 0.966 75 K CB 0.214 32.741 32.500 0.045 0.000 0.759 75 K HN 0.090 nan 8.250 nan 0.000 0.454 76 D N 1.797 122.243 120.400 0.077 0.000 2.193 76 D HA 0.196 4.837 4.640 0.001 0.000 0.249 76 D C -0.390 175.908 176.300 -0.004 0.000 1.034 76 D CA -0.105 53.883 54.000 -0.020 0.000 0.902 76 D CB 1.585 42.322 40.800 -0.104 0.000 1.182 76 D HN -0.027 nan 8.370 nan 0.000 0.436 77 E N 0.664 120.790 120.200 -0.124 0.000 2.204 77 E HA 0.367 4.718 4.350 0.001 0.000 0.276 77 E C -0.919 175.546 176.600 -0.226 0.000 0.974 77 E CA -0.617 55.770 56.400 -0.022 0.000 0.815 77 E CB 1.361 31.067 29.700 0.009 0.000 1.119 77 E HN 0.320 nan 8.360 nan 0.000 0.393 78 Y N 0.354 120.791 120.300 0.227 0.000 2.485 78 Y HA 0.678 5.229 4.550 0.001 0.000 0.345 78 Y C 0.062 176.040 175.900 0.130 0.000 0.998 78 Y CA -0.678 57.494 58.100 0.120 0.000 1.059 78 Y CB 2.246 40.696 38.460 -0.017 0.000 1.234 78 Y HN 0.586 nan 8.280 nan 0.000 0.461 79 A N 0.594 123.523 122.820 0.181 0.000 2.602 79 A HA 0.694 5.015 4.320 0.001 0.000 0.290 79 A C -1.921 175.692 177.584 0.048 0.000 1.114 79 A CA -0.734 51.374 52.037 0.119 0.000 0.683 79 A CB 1.256 20.302 19.000 0.077 0.000 1.281 79 A HN 0.810 nan 8.150 nan 0.000 0.416 80 c N 1.090 119.709 118.600 0.032 0.000 2.344 80 c HA 0.706 5.277 4.570 0.001 0.000 0.326 80 c C 0.110 174.177 174.090 -0.039 0.000 1.201 80 c CA -0.506 55.812 56.329 -0.019 0.000 1.410 80 c CB -0.376 42.128 42.510 -0.011 0.000 2.070 80 c HN 0.845 nan 8.230 nan 0.000 0.445 81 R N 4.807 125.267 120.500 -0.067 0.000 2.234 81 R HA 0.648 4.988 4.340 0.001 0.000 0.324 81 R C -1.365 174.863 176.300 -0.120 0.000 1.054 81 R CA -0.064 55.991 56.100 -0.075 0.000 0.912 81 R CB 0.755 31.015 30.300 -0.067 0.000 1.030 81 R HN 0.633 nan 8.270 nan 0.000 0.455 82 V N 5.011 124.862 119.914 -0.104 0.000 2.483 82 V HA 0.302 4.422 4.120 0.001 0.000 0.297 82 V C -0.694 175.343 176.094 -0.095 0.000 1.027 82 V CA -0.943 61.275 62.300 -0.136 0.000 0.855 82 V CB 1.707 33.446 31.823 -0.140 0.000 0.995 82 V HN 0.757 nan 8.190 nan 0.000 0.424 83 N N 2.760 121.401 118.700 -0.098 0.000 2.269 83 N HA 0.547 5.288 4.740 0.001 0.000 0.304 83 N C -1.253 174.253 175.510 -0.006 0.000 1.072 83 N CA -0.402 52.619 53.050 -0.049 0.000 0.802 83 N CB 1.773 40.227 38.487 -0.055 0.000 1.348 83 N HN 0.873 nan 8.380 nan 0.000 0.484 84 H N 1.314 120.324 119.070 -0.102 0.000 2.990 84 H HA 0.234 4.790 4.556 0.001 0.000 0.343 84 H C -0.005 175.301 175.328 -0.038 0.000 1.270 84 H CA -0.547 55.447 56.048 -0.089 0.000 1.118 84 H CB 1.908 31.613 29.762 -0.095 0.000 1.861 84 H HN 0.264 nan 8.280 nan 0.000 0.544 85 V N 2.009 121.724 119.914 -0.332 0.000 2.626 85 V HA -0.172 3.948 4.120 0.001 0.000 0.252 85 V C 2.032 178.140 176.094 0.022 0.000 1.067 85 V CA 2.724 64.938 62.300 -0.143 0.000 1.081 85 V CB -0.582 31.132 31.823 -0.182 0.000 0.686 85 V HN 0.913 nan 8.190 nan 0.000 0.468 86 T N -1.567 113.103 114.554 0.193 0.000 3.072 86 T HA 0.129 4.480 4.350 0.001 0.000 0.266 86 T C 0.564 175.339 174.700 0.124 0.000 1.127 86 T CA 0.402 62.625 62.100 0.205 0.000 1.107 86 T CB -0.407 68.643 68.868 0.304 0.000 0.910 86 T HN 0.379 nan 8.240 nan 0.000 0.513 87 L N 2.116 123.404 121.223 0.108 0.000 2.313 87 L HA 0.443 4.783 4.340 0.001 0.000 0.283 87 L C 1.438 178.326 176.870 0.030 0.000 1.013 87 L CA -0.738 54.136 54.840 0.058 0.000 0.816 87 L CB 1.918 44.006 42.059 0.048 0.000 1.236 87 L HN 0.105 nan 8.230 nan 0.000 0.419 88 S N 1.386 117.098 115.700 0.021 0.000 2.453 88 S HA -0.053 4.418 4.470 0.001 0.000 0.231 88 S C 0.434 175.035 174.600 0.002 0.000 1.005 88 S CA 0.167 58.372 58.200 0.010 0.000 0.949 88 S CB -0.166 63.040 63.200 0.010 0.000 0.774 88 S HN 0.747 nan 8.310 nan 0.000 0.510 89 Q N -0.078 119.724 119.800 0.003 0.000 2.421 89 Q HA 0.685 5.025 4.340 0.001 0.000 0.280 89 Q C -3.467 172.529 176.000 -0.007 0.000 1.085 89 Q CA -2.642 53.158 55.803 -0.004 0.000 0.807 89 Q CB 0.905 29.641 28.738 -0.003 0.000 1.405 89 Q HN -0.057 nan 8.270 nan 0.000 0.419 90 P HA 0.030 nan 4.420 nan 0.000 0.266 90 P C -1.225 176.064 177.300 -0.018 0.000 1.195 90 P CA -0.085 63.001 63.100 -0.024 0.000 0.768 90 P CB 0.533 32.213 31.700 -0.032 0.000 0.838 91 K N 3.055 123.442 120.400 -0.022 0.000 2.185 91 K HA 0.461 4.781 4.320 0.001 0.000 0.269 91 K C -0.700 175.892 176.600 -0.014 0.000 0.987 91 K CA -0.584 55.695 56.287 -0.013 0.000 0.865 91 K CB 0.602 33.097 32.500 -0.008 0.000 1.090 91 K HN 0.431 nan 8.250 nan 0.000 0.450 92 I N 4.909 125.478 120.570 -0.001 0.000 2.354 92 I HA 0.195 4.366 4.170 0.001 0.000 0.286 92 I C -0.735 175.396 176.117 0.025 0.000 1.007 92 I CA -1.065 60.238 61.300 0.006 0.000 1.167 92 I CB 1.774 39.777 38.000 0.005 0.000 1.320 92 I HN 0.237 nan 8.210 nan 0.000 0.458 93 V N 6.908 126.845 119.914 0.038 0.000 2.347 93 V HA 0.289 4.409 4.120 0.001 0.000 0.280 93 V C 0.275 176.428 176.094 0.097 0.000 1.021 93 V CA -0.940 61.399 62.300 0.065 0.000 0.847 93 V CB 1.245 33.113 31.823 0.075 0.000 0.990 93 V HN 0.637 nan 8.190 nan 0.000 0.444 94 K N 3.230 123.690 120.400 0.100 0.000 2.326 94 K HA 0.134 4.455 4.320 0.001 0.000 0.275 94 K C -0.419 176.306 176.600 0.208 0.000 1.018 94 K CA -0.411 55.960 56.287 0.140 0.000 0.962 94 K CB 1.038 33.595 32.500 0.096 0.000 0.953 94 K HN 0.720 nan 8.250 nan 0.000 0.475 95 W N 4.716 126.064 121.300 0.080 0.000 2.585 95 W HA 0.026 4.687 4.660 0.001 0.000 0.337 95 W C -0.567 176.014 176.519 0.102 0.000 1.226 95 W CA -0.310 57.089 57.345 0.089 0.000 1.463 95 W CB -0.017 29.493 29.460 0.083 0.000 1.458 95 W HN 0.414 nan 8.180 nan 0.000 0.458 96 D N 5.309 125.565 120.400 -0.241 0.000 2.317 96 D HA 0.114 4.754 4.640 0.001 0.000 0.234 96 D C 1.551 177.520 176.300 -0.552 0.000 1.112 96 D CA -0.435 53.346 54.000 -0.365 0.000 0.840 96 D CB 0.974 41.695 40.800 -0.131 0.000 1.078 96 D HN 0.643 nan 8.370 nan 0.000 0.486 97 R N 2.219 122.259 120.500 -0.767 0.000 2.328 97 R HA -0.001 4.340 4.340 0.001 0.000 0.207 97 R C -0.189 176.005 176.300 -0.176 0.000 1.056 97 R CA 0.640 56.423 56.100 -0.528 0.000 1.016 97 R CB 0.137 30.121 30.300 -0.526 0.000 0.872 97 R HN 0.218 nan 8.270 nan 0.000 0.471 98 D N 0.312 120.620 120.400 -0.154 0.000 2.339 98 D HA 0.162 4.803 4.640 0.001 0.000 0.217 98 D C 0.573 176.854 176.300 -0.033 0.000 1.050 98 D CA 0.572 54.531 54.000 -0.068 0.000 0.856 98 D CB 0.337 41.098 40.800 -0.064 0.000 0.922 98 D HN 0.309 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.586 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.310 55.300 0.016 0.000 0.988 99 M CB 0.000 32.612 32.600 0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411