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 3m1b_1_H 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 0.000 176.203 176.117 0.143 0.000 1.063 1 I CA 0.000 61.324 61.300 0.040 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 1.619 121.522 119.800 0.172 0.000 2.363 2 Q HA 0.578 4.918 4.340 -0.000 0.000 0.265 2 Q C -1.181 174.965 176.000 0.243 0.000 1.032 2 Q CA -0.678 55.289 55.803 0.273 0.000 0.746 2 Q CB 2.405 31.253 28.738 0.184 0.000 1.237 2 Q HN 0.454 nan 8.270 nan 0.000 0.475 3 R N 0.973 121.656 120.500 0.304 0.000 2.407 3 R HA 0.374 4.714 4.340 -0.000 0.000 0.303 3 R C -0.097 176.353 176.300 0.250 0.000 0.981 3 R CA -0.401 55.831 56.100 0.220 0.000 0.905 3 R CB 1.705 32.097 30.300 0.154 0.000 1.099 3 R HN 0.303 nan 8.270 nan 0.000 0.459 4 T N 4.634 119.292 114.554 0.174 0.000 2.806 4 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 4 T C -2.082 172.668 174.700 0.083 0.000 0.966 4 T CA -1.899 60.291 62.100 0.149 0.000 1.060 4 T CB 0.759 69.708 68.868 0.136 0.000 0.927 4 T HN 0.335 nan 8.240 nan 0.000 0.485 5 P HA 0.039 nan 4.420 nan 0.000 0.268 5 P C -0.840 176.490 177.300 0.051 0.000 1.189 5 P CA 0.194 63.330 63.100 0.059 0.000 0.771 5 P CB 0.384 32.072 31.700 -0.020 0.000 0.822 6 K N 2.955 123.379 120.400 0.041 0.000 2.656 6 K HA 0.347 4.666 4.320 -0.000 0.000 0.241 6 K C -0.701 175.892 176.600 -0.011 0.000 0.967 6 K CA -0.583 55.714 56.287 0.016 0.000 0.946 6 K CB 0.328 32.833 32.500 0.009 0.000 1.164 6 K HN 0.310 nan 8.250 nan 0.000 0.459 7 I N 3.739 124.316 120.570 0.013 0.000 2.441 7 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 7 I C 0.059 176.208 176.117 0.054 0.000 1.049 7 I CA -0.204 61.104 61.300 0.013 0.000 1.381 7 I CB 1.239 39.251 38.000 0.020 0.000 1.409 7 I HN 0.410 nan 8.210 nan 0.000 0.523 8 Q N 5.917 125.766 119.800 0.081 0.000 2.321 8 Q HA 0.647 4.987 4.340 -0.000 0.000 0.270 8 Q C -1.420 174.650 176.000 0.116 0.000 1.032 8 Q CA -0.896 55.032 55.803 0.207 0.000 0.784 8 Q CB 3.094 32.079 28.738 0.411 0.000 1.264 8 Q HN 0.434 nan 8.270 nan 0.000 0.448 9 V N 2.771 122.776 119.914 0.152 0.000 2.487 9 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 9 V C -1.074 175.117 176.094 0.163 0.000 1.028 9 V CA -0.869 61.421 62.300 -0.018 0.000 0.860 9 V CB 0.328 32.199 31.823 0.080 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.427 10 Y N 1.360 121.649 120.300 -0.019 0.000 2.604 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.331 10 Y C -0.072 175.735 175.900 -0.156 0.000 1.158 10 Y CA -1.071 57.060 58.100 0.051 0.000 1.056 10 Y CB 0.935 39.465 38.460 0.117 0.000 1.330 10 Y HN 0.620 nan 8.280 nan 0.000 0.457 11 S N 1.791 117.589 115.700 0.163 0.000 2.645 11 S HA 0.444 4.914 4.470 -0.000 0.000 0.266 11 S C 0.886 175.615 174.600 0.215 0.000 1.258 11 S CA -0.377 57.893 58.200 0.117 0.000 0.990 11 S CB 2.020 65.425 63.200 0.341 0.000 0.967 11 S HN 1.018 nan 8.310 nan 0.000 0.556 12 R N 0.549 121.144 120.500 0.159 0.000 2.089 12 R HA -0.006 4.333 4.340 -0.000 0.000 0.222 12 R C 0.449 176.663 176.300 -0.143 0.000 1.151 12 R CA 0.932 57.008 56.100 -0.039 0.000 0.908 12 R CB -0.654 29.553 30.300 -0.154 0.000 0.813 12 R HN 0.816 nan 8.270 nan 0.000 0.440 13 H N 0.293 119.435 119.070 0.119 0.000 2.505 13 H HA 0.271 4.828 4.556 0.000 0.000 0.358 13 H C -2.051 173.352 175.328 0.125 0.000 1.304 13 H CA -2.288 53.813 56.048 0.088 0.000 1.393 13 H CB -0.213 29.580 29.762 0.053 0.000 1.591 13 H HN 0.228 nan 8.280 nan 0.000 0.595 14 P HA -0.084 nan 4.420 nan 0.000 0.263 14 P C -0.556 176.861 177.300 0.194 0.000 1.162 14 P CA 0.381 63.591 63.100 0.184 0.000 0.758 14 P CB 0.292 32.066 31.700 0.124 0.000 0.773 15 A N 3.641 126.592 122.820 0.219 0.000 2.990 15 A HA 0.104 4.424 4.320 -0.000 0.000 0.282 15 A C 0.179 177.841 177.584 0.131 0.000 1.688 15 A CA -0.175 52.012 52.037 0.249 0.000 1.391 15 A CB -0.876 18.365 19.000 0.401 0.000 1.112 15 A HN 0.486 nan 8.150 nan 0.000 0.588 16 E N 2.037 122.283 120.200 0.075 0.000 2.152 16 E HA 0.100 4.450 4.350 -0.000 0.000 0.285 16 E C -0.349 176.258 176.600 0.013 0.000 1.043 16 E CA -0.670 55.752 56.400 0.037 0.000 0.839 16 E CB 0.583 30.296 29.700 0.021 0.000 1.069 16 E HN 0.546 nan 8.360 nan 0.000 0.399 17 N N 1.669 120.386 118.700 0.028 0.000 2.407 17 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 17 N C 0.898 176.414 175.510 0.010 0.000 1.236 17 N CA 1.049 54.116 53.050 0.029 0.000 0.879 17 N CB 0.909 39.422 38.487 0.044 0.000 1.088 17 N HN 0.832 nan 8.380 nan 0.000 0.450 18 G N 1.052 109.855 108.800 0.005 0.000 2.249 18 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 18 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 18 G C 0.088 174.976 174.900 -0.020 0.000 1.036 18 G CA 1.002 46.101 45.100 -0.001 0.000 0.824 18 G HN 0.743 nan 8.290 nan 0.000 0.504 19 K N -0.020 120.351 120.400 -0.048 0.000 2.601 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 19 K C 0.426 176.965 176.600 -0.102 0.000 0.966 19 K CA -0.080 56.175 56.287 -0.053 0.000 0.827 19 K CB 1.270 33.750 32.500 -0.033 0.000 1.178 19 K HN 0.310 nan 8.250 nan 0.000 0.437 20 S N 3.389 119.046 115.700 -0.070 0.000 2.571 20 S HA 0.019 4.489 4.470 -0.000 0.000 0.298 20 S C -0.317 174.252 174.600 -0.052 0.000 1.280 20 S CA 0.335 58.495 58.200 -0.066 0.000 1.052 20 S CB -0.007 63.204 63.200 0.018 0.000 0.799 20 S HN 0.826 nan 8.310 nan 0.000 0.501 21 N N 1.742 120.398 118.700 -0.073 0.000 3.339 21 N HA 0.362 5.102 4.740 -0.000 0.000 0.275 21 N C -2.080 173.687 175.510 0.430 0.000 1.514 21 N CA -0.494 52.619 53.050 0.106 0.000 0.879 21 N CB 0.728 39.142 38.487 -0.121 0.000 1.557 21 N HN 0.574 nan 8.380 nan 0.000 0.524 22 F N 1.101 121.222 119.950 0.285 0.000 2.529 22 F HA 0.496 5.023 4.527 -0.000 0.000 0.320 22 F C -0.155 175.788 175.800 0.239 0.000 1.118 22 F CA -0.824 57.372 58.000 0.326 0.000 0.915 22 F CB 1.692 40.788 39.000 0.160 0.000 1.161 22 F HN 0.228 nan 8.300 nan 0.000 0.445 23 L N 4.392 125.537 121.223 -0.129 0.000 2.307 23 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 23 L C -0.982 175.683 176.870 -0.342 0.000 1.051 23 L CA -0.526 53.915 54.840 -0.665 0.000 0.804 23 L CB 1.004 42.163 42.059 -1.500 0.000 1.197 23 L HN 0.456 nan 8.230 nan 0.000 0.431 24 N N 2.939 121.390 118.700 -0.416 0.000 2.442 24 N HA 0.292 5.032 4.740 -0.000 0.000 0.274 24 N C -1.318 173.906 175.510 -0.477 0.000 1.002 24 N CA -0.284 52.559 53.050 -0.344 0.000 0.910 24 N CB 1.572 39.831 38.487 -0.381 0.000 1.244 24 N HN 0.558 nan 8.380 nan 0.000 0.492 25 c N 4.467 122.953 118.600 -0.190 0.000 2.251 25 c HA 0.553 5.123 4.570 -0.000 0.000 0.323 25 c C -0.929 173.226 174.090 0.109 0.000 1.241 25 c CA -0.623 55.648 56.329 -0.097 0.000 1.601 25 c CB -1.580 40.901 42.510 -0.050 0.000 2.251 25 c HN 0.668 nan 8.230 nan 0.000 0.488 26 Y N 5.480 125.747 120.300 -0.055 0.000 2.361 26 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 26 Y C -1.127 174.873 175.900 0.167 0.000 0.965 26 Y CA -0.993 57.172 58.100 0.108 0.000 1.091 26 Y CB 1.597 40.134 38.460 0.128 0.000 1.182 26 Y HN 0.448 nan 8.280 nan 0.000 0.450 27 V N 6.404 126.114 119.914 -0.340 0.000 2.293 27 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 27 V C -0.236 175.564 176.094 -0.490 0.000 1.021 27 V CA -0.498 61.644 62.300 -0.264 0.000 0.815 27 V CB 0.294 32.230 31.823 0.188 0.000 1.025 27 V HN 0.857 nan 8.190 nan 0.000 0.448 28 S N 2.610 117.900 115.700 -0.684 0.000 2.713 28 S HA 0.889 5.359 4.470 -0.000 0.000 0.283 28 S C 1.054 175.576 174.600 -0.131 0.000 1.161 28 S CA 0.166 58.184 58.200 -0.305 0.000 0.999 28 S CB 1.782 64.881 63.200 -0.169 0.000 1.039 28 S HN 1.758 nan 8.310 nan 0.000 0.548 29 G N 0.248 109.004 108.800 -0.074 0.000 2.313 29 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.215 29 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.215 29 G C -0.027 174.892 174.900 0.032 0.000 1.023 29 G CA -0.111 44.984 45.100 -0.008 0.000 0.626 29 G HN 1.237 nan 8.290 nan 0.000 0.503 30 F N 1.183 121.152 119.950 0.032 0.000 2.399 30 F HA 0.835 5.361 4.527 -0.001 0.000 0.313 30 F C 0.225 176.155 175.800 0.216 0.000 1.202 30 F CA -0.109 57.869 58.000 -0.038 0.000 1.192 30 F CB 0.875 39.642 39.000 -0.388 0.000 1.256 30 F HN 0.424 nan 8.300 nan 0.000 0.558 31 H N 0.604 120.038 119.070 0.607 0.000 3.016 31 H HA 0.199 4.755 4.556 -0.000 0.000 0.289 31 H C -3.231 172.463 175.328 0.611 0.000 1.224 31 H CA -1.244 55.199 56.048 0.659 0.000 1.485 31 H CB 2.144 32.078 29.762 0.287 0.000 1.999 31 H HN 0.472 nan 8.280 nan 0.000 0.511 32 P HA -0.017 nan 4.420 nan 0.000 0.271 32 P C 0.821 178.299 177.300 0.296 0.000 1.233 32 P CA 0.207 63.053 63.100 -0.423 0.000 0.789 32 P CB 0.555 32.074 31.700 -0.303 0.000 0.951 33 S N -1.543 114.301 115.700 0.240 0.000 2.528 33 S HA -0.158 4.312 4.470 -0.000 0.000 0.244 33 S C 0.705 175.305 174.600 -0.000 0.000 0.982 33 S CA 0.620 58.889 58.200 0.115 0.000 0.953 33 S CB -1.028 61.794 63.200 -0.631 0.000 0.754 33 S HN 0.451 nan 8.310 nan 0.000 0.529 34 D N 1.158 121.527 120.400 -0.051 0.000 2.416 34 D HA 0.474 5.113 4.640 -0.000 0.000 0.240 34 D C -0.599 175.607 176.300 -0.156 0.000 1.250 34 D CA -0.069 53.862 54.000 -0.116 0.000 0.967 34 D CB -0.292 40.428 40.800 -0.132 0.000 1.059 34 D HN 0.485 nan 8.370 nan 0.000 0.512 35 I N 1.360 121.819 120.570 -0.184 0.000 3.095 35 I HA 0.394 4.564 4.170 -0.000 0.000 0.310 35 I C -1.274 174.748 176.117 -0.158 0.000 1.196 35 I CA -0.741 60.428 61.300 -0.219 0.000 0.985 35 I CB 2.145 39.779 38.000 -0.611 0.000 1.250 35 I HN 0.018 nan 8.210 nan 0.000 0.446 36 E N 3.942 124.053 120.200 -0.147 0.000 2.241 36 E HA 0.514 4.864 4.350 -0.000 0.000 0.263 36 E C -1.896 174.595 176.600 -0.182 0.000 0.882 36 E CA -0.427 55.892 56.400 -0.134 0.000 0.769 36 E CB 2.332 31.967 29.700 -0.109 0.000 1.185 36 E HN 0.339 nan 8.360 nan 0.000 0.415 37 V N 3.774 123.517 119.914 -0.284 0.000 2.735 37 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 37 V C -0.631 175.150 176.094 -0.522 0.000 1.061 37 V CA -0.851 61.172 62.300 -0.462 0.000 0.913 37 V CB 2.263 33.626 31.823 -0.766 0.000 1.005 37 V HN 0.556 nan 8.190 nan 0.000 0.428 38 D N 3.102 123.282 120.400 -0.366 0.000 2.756 38 D HA 0.627 5.267 4.640 -0.000 0.000 0.226 38 D C -0.909 175.272 176.300 -0.199 0.000 1.186 38 D CA -0.350 53.492 54.000 -0.263 0.000 0.845 38 D CB 2.916 43.621 40.800 -0.157 0.000 1.610 38 D HN 0.259 nan 8.370 nan 0.000 0.465 39 L N 0.576 121.711 121.223 -0.147 0.000 2.344 39 L HA 0.587 4.926 4.340 -0.000 0.000 0.272 39 L C -0.482 176.352 176.870 -0.060 0.000 1.035 39 L CA -0.782 54.001 54.840 -0.095 0.000 0.807 39 L CB 1.287 43.294 42.059 -0.087 0.000 1.237 39 L HN 0.127 nan 8.230 nan 0.000 0.442 40 L N 2.544 123.748 121.223 -0.031 0.000 2.504 40 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 40 L C -0.537 176.301 176.870 -0.053 0.000 0.975 40 L CA -0.471 54.347 54.840 -0.036 0.000 0.864 40 L CB 1.719 43.755 42.059 -0.038 0.000 1.212 40 L HN 0.464 nan 8.230 nan 0.000 0.416 41 K N 3.861 124.216 120.400 -0.075 0.000 2.262 41 K HA 0.168 4.488 4.320 -0.000 0.000 0.288 41 K C 0.662 177.142 176.600 -0.200 0.000 1.090 41 K CA 0.100 56.273 56.287 -0.190 0.000 0.918 41 K CB 0.137 32.601 32.500 -0.060 0.000 1.139 41 K HN 0.593 nan 8.250 nan 0.000 0.462 42 N N 2.770 121.302 118.700 -0.281 0.000 2.895 42 N HA -0.231 4.508 4.740 -0.000 0.000 0.237 42 N C 0.528 175.980 175.510 -0.096 0.000 0.934 42 N CA 1.801 54.749 53.050 -0.170 0.000 0.984 42 N CB -0.753 37.655 38.487 -0.131 0.000 1.089 42 N HN 0.917 nan 8.380 nan 0.000 0.604 43 G N -0.736 108.014 108.800 -0.083 0.000 2.370 43 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.174 43 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.174 43 G C -0.601 174.272 174.900 -0.045 0.000 1.002 43 G CA 0.068 45.136 45.100 -0.053 0.000 0.730 43 G HN 0.341 nan 8.290 nan 0.000 0.497 44 E N 1.399 121.570 120.200 -0.048 0.000 2.113 44 E HA 0.557 4.907 4.350 -0.000 0.000 0.273 44 E C 0.403 176.980 176.600 -0.037 0.000 0.924 44 E CA -0.713 55.665 56.400 -0.038 0.000 0.764 44 E CB 0.801 30.482 29.700 -0.032 0.000 1.104 44 E HN 0.286 nan 8.360 nan 0.000 0.406 45 R N 2.922 123.400 120.500 -0.037 0.000 2.614 45 R HA -0.061 4.279 4.340 -0.000 0.000 0.335 45 R C 0.001 176.280 176.300 -0.035 0.000 0.859 45 R CA 0.334 56.409 56.100 -0.041 0.000 1.123 45 R CB -0.291 29.983 30.300 -0.043 0.000 0.887 45 R HN 0.549 nan 8.270 nan 0.000 0.407 46 I N 4.826 125.374 120.570 -0.036 0.000 2.578 46 I HA -0.125 4.045 4.170 -0.000 0.000 0.286 46 I C 1.678 177.780 176.117 -0.026 0.000 1.126 46 I CA 0.259 61.542 61.300 -0.028 0.000 1.380 46 I CB 0.507 38.489 38.000 -0.029 0.000 1.408 46 I HN 0.611 nan 8.210 nan 0.000 0.532 47 E N 5.394 125.583 120.200 -0.019 0.000 2.028 47 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 47 E C 1.171 177.764 176.600 -0.013 0.000 0.988 47 E CA 1.023 57.415 56.400 -0.014 0.000 0.799 47 E CB -0.286 29.408 29.700 -0.010 0.000 0.755 47 E HN 0.613 nan 8.360 nan 0.000 0.447 48 K N 2.474 122.862 120.400 -0.020 0.000 2.219 48 K HA 0.421 4.741 4.320 -0.000 0.000 0.280 48 K C -0.422 176.142 176.600 -0.059 0.000 1.104 48 K CA -0.121 56.147 56.287 -0.031 0.000 0.925 48 K CB 0.210 32.693 32.500 -0.028 0.000 1.261 48 K HN -0.034 nan 8.250 nan 0.000 0.445 49 V N 2.287 122.167 119.914 -0.056 0.000 2.760 49 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 49 V C -0.911 175.093 176.094 -0.150 0.000 1.077 49 V CA -1.070 61.173 62.300 -0.095 0.000 0.910 49 V CB 2.031 33.861 31.823 0.011 0.000 1.008 49 V HN 0.868 nan 8.190 nan 0.000 0.424 50 E N 2.172 122.141 120.200 -0.385 0.000 2.242 50 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 50 E C -0.783 175.447 176.600 -0.616 0.000 1.002 50 E CA -0.350 55.714 56.400 -0.560 0.000 0.841 50 E CB 1.151 30.328 29.700 -0.871 0.000 1.109 50 E HN 0.910 nan 8.360 nan 0.000 0.394 51 H N -0.715 118.116 119.070 -0.398 0.000 2.934 51 H HA 0.517 5.073 4.556 -0.000 0.000 0.340 51 H C -0.764 174.528 175.328 -0.059 0.000 1.008 51 H CA -0.845 54.983 56.048 -0.366 0.000 1.317 51 H CB 0.840 30.125 29.762 -0.795 0.000 1.670 51 H HN 0.370 nan 8.280 nan 0.000 0.516 52 S N 2.966 118.705 115.700 0.064 0.000 2.634 52 S HA 0.168 4.638 4.470 -0.000 0.000 0.261 52 S C 0.068 174.680 174.600 0.020 0.000 1.271 52 S CA -0.662 57.535 58.200 -0.006 0.000 0.985 52 S CB 0.556 63.801 63.200 0.075 0.000 0.968 52 S HN 0.755 nan 8.310 nan 0.000 0.568 53 D N 0.222 120.623 120.400 0.002 0.000 2.341 53 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 53 D C 0.052 176.400 176.300 0.081 0.000 1.265 53 D CA 0.163 54.193 54.000 0.050 0.000 0.888 53 D CB 0.161 40.963 40.800 0.003 0.000 1.192 53 D HN 0.547 nan 8.370 nan 0.000 0.462 54 L N 0.208 121.456 121.223 0.043 0.000 2.379 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 54 L C -0.081 176.705 176.870 -0.140 0.000 1.084 54 L CA 0.183 55.003 54.840 -0.033 0.000 0.802 54 L CB 1.292 43.334 42.059 -0.029 0.000 1.175 54 L HN 0.282 nan 8.230 nan 0.000 0.448 55 S N 1.003 116.509 115.700 -0.324 0.000 2.633 55 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 55 S C -1.194 173.016 174.600 -0.649 0.000 1.112 55 S CA -0.603 57.326 58.200 -0.452 0.000 0.828 55 S CB 0.686 63.609 63.200 -0.461 0.000 1.086 55 S HN 0.531 nan 8.310 nan 0.000 0.461 56 F N 0.686 120.542 119.950 -0.157 0.000 2.697 56 F HA 0.976 5.504 4.527 0.002 0.000 0.386 56 F C 0.405 176.309 175.800 0.173 0.000 1.154 56 F CA -0.535 57.441 58.000 -0.040 0.000 1.108 56 F CB 0.377 39.340 39.000 -0.062 0.000 1.429 56 F HN 0.624 nan 8.300 nan 0.000 0.509 57 S N -1.372 114.563 115.700 0.391 0.000 2.851 57 S HA 0.365 4.835 4.470 -0.000 0.000 0.313 57 S C 0.102 174.640 174.600 -0.103 0.000 1.163 57 S CA -0.708 57.586 58.200 0.157 0.000 0.850 57 S CB 1.481 64.758 63.200 0.127 0.000 1.245 57 S HN 0.458 nan 8.310 nan 0.000 0.558 58 K N 0.688 120.980 120.400 -0.180 0.000 2.519 58 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 58 K C 0.574 176.895 176.600 -0.465 0.000 1.041 58 K CA 1.473 57.560 56.287 -0.334 0.000 0.954 58 K CB -1.354 31.032 32.500 -0.190 0.000 0.774 58 K HN 0.819 nan 8.250 nan 0.000 0.480 59 D N -3.140 117.038 120.400 -0.370 0.000 2.469 59 D HA 0.018 4.657 4.640 -0.000 0.000 0.213 59 D C 0.389 176.578 176.300 -0.185 0.000 1.135 59 D CA -0.417 53.422 54.000 -0.268 0.000 0.834 59 D CB -0.324 40.422 40.800 -0.089 0.000 1.009 59 D HN 0.470 nan 8.370 nan 0.000 0.507 60 W N 0.283 121.499 121.300 -0.140 0.000 1.128 60 W HA -0.267 4.393 4.660 0.000 0.000 0.234 60 W C 0.492 176.735 176.519 -0.461 0.000 0.970 60 W CA 0.361 57.486 57.345 -0.366 0.000 0.378 60 W CB -2.274 26.903 29.460 -0.472 0.000 1.973 60 W HN 0.183 nan 8.180 nan 0.000 1.173 61 S N 1.391 117.027 115.700 -0.107 0.000 2.560 61 S HA 0.436 4.906 4.470 -0.000 0.000 0.284 61 S C -0.111 174.401 174.600 -0.146 0.000 1.327 61 S CA -0.289 57.827 58.200 -0.140 0.000 1.055 61 S CB 0.512 63.698 63.200 -0.024 0.000 0.868 61 S HN 0.079 nan 8.310 nan 0.000 0.506 62 F N 2.398 122.323 119.950 -0.041 0.000 2.371 62 F HA 0.547 5.074 4.527 0.000 0.000 0.329 62 F C 0.339 175.749 175.800 -0.650 0.000 1.107 62 F CA -0.796 57.023 58.000 -0.302 0.000 1.137 62 F CB 0.604 39.453 39.000 -0.253 0.000 1.214 62 F HN 0.736 nan 8.300 nan 0.000 0.536 63 Y N -0.105 120.110 120.300 -0.142 0.000 2.581 63 Y HA 0.838 5.388 4.550 -0.001 0.000 0.345 63 Y C -1.826 174.155 175.900 0.135 0.000 1.036 63 Y CA -1.832 56.194 58.100 -0.124 0.000 1.042 63 Y CB 1.457 40.008 38.460 0.153 0.000 1.289 63 Y HN 0.545 nan 8.280 nan 0.000 0.471 64 L N 3.168 124.669 121.223 0.464 0.000 2.505 64 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 64 L C -1.853 175.362 176.870 0.575 0.000 0.954 64 L CA -1.032 54.090 54.840 0.470 0.000 0.852 64 L CB 2.174 44.530 42.059 0.496 0.000 1.282 64 L HN 0.782 nan 8.230 nan 0.000 0.403 65 L N 4.309 125.800 121.223 0.446 0.000 2.275 65 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 65 L C -1.441 175.566 176.870 0.229 0.000 1.046 65 L CA 0.163 55.245 54.840 0.404 0.000 0.805 65 L CB 0.833 43.053 42.059 0.269 0.000 1.193 65 L HN 0.334 nan 8.230 nan 0.000 0.426 66 Y N 5.917 126.396 120.300 0.300 0.000 2.331 66 Y HA 0.568 5.117 4.550 -0.000 0.000 0.334 66 Y C -0.741 175.266 175.900 0.179 0.000 0.960 66 Y CA -0.403 57.812 58.100 0.192 0.000 1.130 66 Y CB 1.419 39.921 38.460 0.070 0.000 1.164 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N 0.014 120.384 120.300 0.118 0.000 2.571 67 Y HA 0.840 5.390 4.550 -0.000 0.000 0.341 67 Y C -0.989 174.894 175.900 -0.027 0.000 1.076 67 Y CA -1.329 56.804 58.100 0.056 0.000 1.029 67 Y CB 2.011 40.573 38.460 0.170 0.000 1.308 67 Y HN 0.481 nan 8.280 nan 0.000 0.461 68 T N 0.997 115.450 114.554 -0.168 0.000 2.942 68 T HA 0.254 4.604 4.350 -0.000 0.000 0.327 68 T C -1.629 172.514 174.700 -0.928 0.000 1.360 68 T CA -0.661 61.148 62.100 -0.486 0.000 1.055 68 T CB 1.588 70.274 68.868 -0.302 0.000 1.261 68 T HN 0.928 nan 8.240 nan 0.000 0.485 69 E N 2.330 121.870 120.200 -1.100 0.000 2.384 69 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 69 E C -0.787 175.740 176.600 -0.121 0.000 1.012 69 E CA -0.100 55.815 56.400 -0.808 0.000 0.901 69 E CB 0.291 29.777 29.700 -0.356 0.000 0.967 69 E HN 0.453 nan 8.360 nan 0.000 0.435 70 F N 0.192 120.006 119.950 -0.227 0.000 2.719 70 F HA 0.396 4.923 4.527 0.000 0.000 0.309 70 F C -1.544 174.250 175.800 -0.010 0.000 1.138 70 F CA -1.074 56.866 58.000 -0.099 0.000 0.943 70 F CB 1.247 40.159 39.000 -0.146 0.000 1.304 70 F HN 0.100 nan 8.300 nan 0.000 0.445 71 T N 3.410 117.819 114.554 -0.242 0.000 3.155 71 T HA 0.402 4.752 4.350 -0.000 0.000 0.384 71 T C -2.871 171.722 174.700 -0.179 0.000 1.351 71 T CA -1.177 60.757 62.100 -0.277 0.000 1.198 71 T CB 0.501 69.327 68.868 -0.070 0.000 1.106 71 T HN 0.382 nan 8.240 nan 0.000 0.564 72 P HA -0.006 nan 4.420 nan 0.000 0.262 72 P C -0.405 176.986 177.300 0.152 0.000 1.151 72 P CA 0.534 63.664 63.100 0.050 0.000 0.757 72 P CB 0.179 31.896 31.700 0.028 0.000 0.754 73 T N 1.908 116.635 114.554 0.289 0.000 2.879 73 T HA 0.140 4.489 4.350 -0.000 0.000 0.290 73 T C 0.955 175.765 174.700 0.184 0.000 0.993 73 T CA -0.349 61.867 62.100 0.192 0.000 0.975 73 T CB 1.703 70.671 68.868 0.167 0.000 0.981 73 T HN 0.234 nan 8.240 nan 0.000 0.439 74 E N 2.271 122.538 120.200 0.112 0.000 2.333 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 74 E C 2.083 178.724 176.600 0.068 0.000 1.010 74 E CA 2.014 58.462 56.400 0.079 0.000 0.841 74 E CB -0.041 29.687 29.700 0.048 0.000 0.757 74 E HN 0.738 nan 8.360 nan 0.000 0.508 75 K N 0.337 120.780 120.400 0.071 0.000 2.141 75 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 75 K C 0.721 177.344 176.600 0.039 0.000 1.045 75 K CA 1.023 57.336 56.287 0.044 0.000 0.971 75 K CB -0.772 31.746 32.500 0.030 0.000 0.795 75 K HN 0.207 nan 8.250 nan 0.000 0.459 76 D N 1.131 121.564 120.400 0.056 0.000 2.478 76 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 76 D C 0.223 176.464 176.300 -0.099 0.000 1.154 76 D CA 0.925 54.895 54.000 -0.051 0.000 0.874 76 D CB 0.687 41.441 40.800 -0.076 0.000 1.198 76 D HN 0.585 nan 8.370 nan 0.000 0.455 77 E N 1.560 121.622 120.200 -0.229 0.000 2.113 77 E HA 0.416 4.765 4.350 -0.000 0.000 0.273 77 E C -1.322 175.126 176.600 -0.253 0.000 0.924 77 E CA -0.737 55.582 56.400 -0.135 0.000 0.764 77 E CB 0.419 30.076 29.700 -0.070 0.000 1.104 77 E HN 0.438 nan 8.360 nan 0.000 0.406 78 Y N 0.501 120.910 120.300 0.182 0.000 2.335 78 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 78 Y C 0.497 176.520 175.900 0.205 0.000 0.977 78 Y CA -0.471 57.767 58.100 0.230 0.000 1.114 78 Y CB 2.258 41.022 38.460 0.507 0.000 1.182 78 Y HN 0.854 nan 8.280 nan 0.000 0.463 79 A N 1.556 124.516 122.820 0.234 0.000 2.605 79 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 79 A C -1.847 175.774 177.584 0.061 0.000 1.062 79 A CA -0.743 51.380 52.037 0.145 0.000 0.682 79 A CB 0.998 20.051 19.000 0.089 0.000 1.278 79 A HN 0.782 nan 8.150 nan 0.000 0.410 80 c N 2.015 120.634 118.600 0.032 0.000 2.345 80 c HA 0.838 5.408 4.570 -0.000 0.000 0.323 80 c C -0.093 173.977 174.090 -0.035 0.000 1.276 80 c CA -0.511 55.802 56.329 -0.027 0.000 1.543 80 c CB 0.621 43.103 42.510 -0.047 0.000 2.211 80 c HN 0.858 nan 8.230 nan 0.000 0.493 81 R N 4.856 125.317 120.500 -0.065 0.000 2.445 81 R HA 0.783 5.123 4.340 -0.000 0.000 0.308 81 R C -1.951 174.293 176.300 -0.093 0.000 0.961 81 R CA -0.237 55.826 56.100 -0.062 0.000 0.862 81 R CB 1.576 31.843 30.300 -0.055 0.000 1.144 81 R HN 0.623 nan 8.270 nan 0.000 0.447 82 V N 4.202 124.073 119.914 -0.072 0.000 2.686 82 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 82 V C -0.833 175.226 176.094 -0.058 0.000 1.065 82 V CA -0.987 61.263 62.300 -0.085 0.000 0.894 82 V CB 2.043 33.824 31.823 -0.070 0.000 1.004 82 V HN 0.704 nan 8.190 nan 0.000 0.424 83 N N 2.506 121.166 118.700 -0.068 0.000 2.491 83 N HA 0.351 5.090 4.740 -0.000 0.000 0.274 83 N C -0.905 174.590 175.510 -0.025 0.000 1.023 83 N CA -0.342 52.684 53.050 -0.041 0.000 0.902 83 N CB 1.003 39.459 38.487 -0.052 0.000 1.267 83 N HN 0.893 nan 8.380 nan 0.000 0.503 84 H N 1.391 120.385 119.070 -0.127 0.000 2.517 84 H HA 0.259 4.815 4.556 -0.001 0.000 0.346 84 H C 1.000 176.268 175.328 -0.100 0.000 1.222 84 H CA -0.634 55.319 56.048 -0.157 0.000 1.314 84 H CB 1.666 31.347 29.762 -0.136 0.000 1.609 84 H HN 0.311 nan 8.280 nan 0.000 0.571 85 V N 0.357 119.932 119.914 -0.566 0.000 3.510 85 V HA -0.051 4.069 4.120 -0.000 0.000 0.270 85 V C 1.393 177.331 176.094 -0.260 0.000 1.201 85 V CA 1.223 63.299 62.300 -0.375 0.000 1.166 85 V CB -1.043 30.560 31.823 -0.365 0.000 0.825 85 V HN 0.773 nan 8.190 nan 0.000 0.484 86 T N -1.791 112.654 114.554 -0.182 0.000 3.223 86 T HA 0.522 4.872 4.350 -0.000 0.000 0.259 86 T C 0.038 174.774 174.700 0.060 0.000 1.015 86 T CA -0.186 61.933 62.100 0.032 0.000 0.908 86 T CB -0.430 68.564 68.868 0.210 0.000 1.054 86 T HN 0.401 nan 8.240 nan 0.000 0.567 87 L N 0.227 121.463 121.223 0.023 0.000 2.341 87 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 87 L C 0.933 177.803 176.870 0.001 0.000 1.009 87 L CA -0.930 53.925 54.840 0.025 0.000 0.819 87 L CB 2.287 44.366 42.059 0.034 0.000 1.323 87 L HN 0.019 nan 8.230 nan 0.000 0.425 88 S N -0.052 115.650 115.700 0.004 0.000 2.387 88 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 88 S C 0.067 174.663 174.600 -0.007 0.000 1.041 88 S CA 0.174 58.372 58.200 -0.003 0.000 0.959 88 S CB 0.072 63.273 63.200 0.001 0.000 0.843 88 S HN 0.701 nan 8.310 nan 0.000 0.488 89 Q N 0.851 120.648 119.800 -0.004 0.000 2.389 89 Q HA 0.535 4.875 4.340 -0.000 0.000 0.277 89 Q C -3.331 172.664 176.000 -0.008 0.000 1.082 89 Q CA -2.402 53.396 55.803 -0.009 0.000 0.810 89 Q CB 1.154 29.887 28.738 -0.007 0.000 1.374 89 Q HN -0.104 nan 8.270 nan 0.000 0.422 90 P HA -0.092 nan 4.420 nan 0.000 0.260 90 P C -0.757 176.534 177.300 -0.014 0.000 1.172 90 P CA -0.015 63.073 63.100 -0.021 0.000 0.760 90 P CB 0.696 32.377 31.700 -0.031 0.000 0.773 91 K N 3.345 123.739 120.400 -0.010 0.000 2.174 91 K HA 0.465 4.785 4.320 -0.000 0.000 0.275 91 K C -0.127 176.468 176.600 -0.007 0.000 1.015 91 K CA -0.535 55.750 56.287 -0.003 0.000 0.933 91 K CB 0.037 32.541 32.500 0.007 0.000 1.025 91 K HN 0.363 nan 8.250 nan 0.000 0.463 92 I N 2.269 122.840 120.570 0.002 0.000 2.533 92 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 92 I C -0.899 175.232 176.117 0.023 0.000 1.056 92 I CA -0.799 60.505 61.300 0.006 0.000 1.057 92 I CB 2.426 40.428 38.000 0.004 0.000 1.240 92 I HN 0.331 nan 8.210 nan 0.000 0.423 93 V N 3.444 123.380 119.914 0.037 0.000 2.531 93 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 93 V C -0.097 176.052 176.094 0.092 0.000 1.034 93 V CA -1.034 61.303 62.300 0.061 0.000 0.865 93 V CB 1.646 33.510 31.823 0.068 0.000 0.995 93 V HN 0.514 nan 8.190 nan 0.000 0.424 94 K N 3.502 123.959 120.400 0.095 0.000 2.310 94 K HA 0.128 4.448 4.320 -0.000 0.000 0.290 94 K C -0.410 176.302 176.600 0.186 0.000 1.077 94 K CA -0.621 55.739 56.287 0.122 0.000 0.922 94 K CB 0.454 32.997 32.500 0.072 0.000 1.057 94 K HN 0.702 nan 8.250 nan 0.000 0.479 95 W N 3.674 125.013 121.300 0.066 0.000 2.443 95 W HA 0.011 4.671 4.660 -0.000 0.000 0.335 95 W C -0.083 176.489 176.519 0.090 0.000 1.382 95 W CA -0.519 56.870 57.345 0.072 0.000 1.305 95 W CB -0.156 29.344 29.460 0.065 0.000 1.283 95 W HN 0.689 nan 8.180 nan 0.000 0.567 96 D N 6.146 126.442 120.400 -0.173 0.000 2.373 96 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 96 D C 0.178 176.038 176.300 -0.734 0.000 1.091 96 D CA -0.575 53.178 54.000 -0.413 0.000 0.840 96 D CB 0.573 41.306 40.800 -0.111 0.000 1.060 96 D HN 0.461 nan 8.370 nan 0.000 0.502 97 R N 2.753 122.583 120.500 -1.117 0.000 2.537 97 R HA 0.282 4.622 4.340 -0.000 0.000 0.280 97 R C -0.772 175.412 176.300 -0.195 0.000 1.058 97 R CA -0.342 55.399 56.100 -0.599 0.000 1.057 97 R CB 0.330 30.266 30.300 -0.606 0.000 0.973 97 R HN 0.332 nan 8.270 nan 0.000 0.438 98 D N 0.418 120.813 120.400 -0.008 0.000 2.924 98 D HA -0.116 4.524 4.640 -0.000 0.000 0.224 98 D C -0.940 175.390 176.300 0.050 0.000 1.080 98 D CA 1.164 55.178 54.000 0.023 0.000 0.781 98 D CB -1.033 39.758 40.800 -0.014 0.000 1.087 98 D HN 0.653 nan 8.370 nan 0.000 0.441 99 M N 0.000 119.673 119.600 0.121 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.389 55.300 0.148 0.000 0.988 99 M CB 0.000 32.690 32.600 0.150 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411