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 3l3g_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 0.000 176.160 176.117 0.072 0.000 1.063 1 I CA 0.000 61.311 61.300 0.019 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 2 Q N 3.676 123.539 119.800 0.106 0.000 2.375 2 Q HA 0.753 5.094 4.340 0.001 0.000 0.271 2 Q C -1.042 175.080 176.000 0.204 0.000 1.074 2 Q CA -0.937 54.981 55.803 0.191 0.000 0.808 2 Q CB 3.504 32.339 28.738 0.162 0.000 1.327 2 Q HN 0.518 nan 8.270 nan 0.000 0.441 3 R N 0.436 121.113 120.500 0.296 0.000 2.575 3 R HA 0.404 4.745 4.340 0.001 0.000 0.293 3 R C -0.833 175.603 176.300 0.228 0.000 0.983 3 R CA -0.501 55.736 56.100 0.229 0.000 0.887 3 R CB 2.251 32.671 30.300 0.200 0.000 1.184 3 R HN 0.400 nan 8.270 nan 0.000 0.445 4 T N 4.038 118.679 114.554 0.145 0.000 2.869 4 T HA 0.314 4.664 4.350 0.001 0.000 0.295 4 T C -2.156 172.558 174.700 0.024 0.000 0.987 4 T CA -1.775 60.366 62.100 0.070 0.000 1.109 4 T CB 0.633 69.551 68.868 0.082 0.000 0.932 4 T HN 0.305 nan 8.240 nan 0.000 0.518 5 P HA 0.204 nan 4.420 nan 0.000 0.271 5 P C -0.620 176.692 177.300 0.021 0.000 1.216 5 P CA -0.268 62.824 63.100 -0.014 0.000 0.771 5 P CB 0.564 32.094 31.700 -0.283 0.000 0.864 6 K N 2.767 123.212 120.400 0.075 0.000 2.185 6 K HA 0.466 4.787 4.320 0.001 0.000 0.271 6 K C 0.105 176.739 176.600 0.056 0.000 1.013 6 K CA -0.401 55.925 56.287 0.063 0.000 0.943 6 K CB 0.550 33.096 32.500 0.078 0.000 0.998 6 K HN 0.460 nan 8.250 nan 0.000 0.468 7 I N 2.399 123.011 120.570 0.071 0.000 2.499 7 I HA 0.188 4.359 4.170 0.001 0.000 0.288 7 I C -0.666 175.548 176.117 0.163 0.000 1.048 7 I CA -0.668 60.688 61.300 0.092 0.000 1.062 7 I CB 1.964 39.994 38.000 0.050 0.000 1.238 7 I HN 0.413 nan 8.210 nan 0.000 0.426 8 Q N 5.189 125.150 119.800 0.267 0.000 2.340 8 Q HA 0.632 4.972 4.340 0.001 0.000 0.268 8 Q C -1.337 174.954 176.000 0.485 0.000 1.031 8 Q CA -0.822 55.196 55.803 0.360 0.000 0.804 8 Q CB 3.595 32.545 28.738 0.355 0.000 1.286 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 3.809 123.988 119.914 0.442 0.000 2.448 9 V HA 0.644 4.764 4.120 0.001 0.000 0.295 9 V C -1.002 175.447 176.094 0.590 0.000 1.025 9 V CA -0.688 61.835 62.300 0.372 0.000 0.859 9 V CB 0.370 32.369 31.823 0.292 0.000 0.988 9 V HN 0.768 nan 8.190 nan 0.000 0.431 10 Y N 1.582 122.036 120.300 0.257 0.000 2.732 10 Y HA 0.713 5.264 4.550 0.001 0.000 0.342 10 Y C -0.431 175.540 175.900 0.119 0.000 1.203 10 Y CA -1.194 57.113 58.100 0.345 0.000 1.092 10 Y CB 0.782 39.380 38.460 0.231 0.000 1.345 10 Y HN 0.575 nan 8.280 nan 0.000 0.458 11 S N 1.040 116.941 115.700 0.335 0.000 2.651 11 S HA 0.457 4.928 4.470 0.001 0.000 0.291 11 S C 0.806 175.514 174.600 0.179 0.000 1.141 11 S CA -0.446 57.843 58.200 0.149 0.000 1.027 11 S CB 2.178 65.577 63.200 0.331 0.000 1.043 11 S HN 1.049 nan 8.310 nan 0.000 0.530 12 R N 0.656 121.188 120.500 0.053 0.000 2.083 12 R HA -0.078 4.262 4.340 0.001 0.000 0.237 12 R C 0.121 176.282 176.300 -0.232 0.000 1.137 12 R CA 1.297 57.318 56.100 -0.132 0.000 0.951 12 R CB -0.217 29.907 30.300 -0.294 0.000 0.851 12 R HN 0.782 nan 8.270 nan 0.000 0.434 13 H N -0.321 118.855 119.070 0.177 0.000 2.573 13 H HA 0.341 4.898 4.556 0.001 0.000 0.351 13 H C -2.302 173.128 175.328 0.170 0.000 1.163 13 H CA -2.822 53.311 56.048 0.142 0.000 1.205 13 H CB 1.177 31.006 29.762 0.112 0.000 1.605 13 H HN 0.056 nan 8.280 nan 0.000 0.525 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C -0.554 176.883 177.300 0.229 0.000 1.179 14 P CA 0.087 63.318 63.100 0.218 0.000 0.763 14 P CB 0.390 32.180 31.700 0.149 0.000 0.806 15 A N 2.969 125.949 122.820 0.267 0.000 2.409 15 A HA 0.215 4.535 4.320 0.001 0.000 0.262 15 A C 0.186 177.863 177.584 0.156 0.000 1.113 15 A CA 0.064 52.270 52.037 0.281 0.000 0.790 15 A CB -0.117 19.184 19.000 0.502 0.000 1.046 15 A HN 0.514 nan 8.150 nan 0.000 0.496 16 E N 2.255 122.509 120.200 0.090 0.000 2.218 16 E HA 0.142 4.492 4.350 0.001 0.000 0.263 16 E C -0.972 175.637 176.600 0.015 0.000 0.879 16 E CA -0.866 55.561 56.400 0.045 0.000 0.762 16 E CB 1.084 30.796 29.700 0.019 0.000 1.166 16 E HN 0.743 nan 8.360 nan 0.000 0.415 17 N N 1.210 119.929 118.700 0.032 0.000 2.359 17 N HA -0.014 4.727 4.740 0.001 0.000 0.261 17 N C 1.049 176.553 175.510 -0.012 0.000 1.267 17 N CA 1.424 54.486 53.050 0.020 0.000 0.864 17 N CB 0.867 39.377 38.487 0.038 0.000 1.063 17 N HN 0.923 nan 8.380 nan 0.000 0.474 18 G N 1.317 110.096 108.800 -0.036 0.000 2.225 18 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 18 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 18 G C 0.277 175.135 174.900 -0.070 0.000 0.988 18 G CA 0.370 45.443 45.100 -0.045 0.000 0.625 18 G HN 0.617 nan 8.290 nan 0.000 0.527 19 K N 1.294 121.642 120.400 -0.085 0.000 2.201 19 K HA 0.572 4.892 4.320 0.001 0.000 0.278 19 K C 0.492 176.995 176.600 -0.161 0.000 1.027 19 K CA -0.006 56.223 56.287 -0.096 0.000 0.909 19 K CB 0.912 33.372 32.500 -0.067 0.000 1.062 19 K HN 0.107 nan 8.250 nan 0.000 0.465 20 S N 3.009 118.622 115.700 -0.145 0.000 2.562 20 S HA 0.121 4.592 4.470 0.001 0.000 0.281 20 S C -0.411 174.103 174.600 -0.144 0.000 1.333 20 S CA -0.254 57.835 58.200 -0.185 0.000 1.052 20 S CB 0.223 63.340 63.200 -0.139 0.000 0.884 20 S HN 0.745 nan 8.310 nan 0.000 0.506 21 N N 1.557 120.137 118.700 -0.199 0.000 3.243 21 N HA 0.476 5.216 4.740 0.001 0.000 0.280 21 N C -2.063 173.466 175.510 0.031 0.000 1.545 21 N CA -0.575 52.489 53.050 0.023 0.000 0.854 21 N CB 0.834 39.273 38.487 -0.079 0.000 1.612 21 N HN 0.480 nan 8.380 nan 0.000 0.577 22 F N 0.952 121.044 119.950 0.236 0.000 2.482 22 F HA 0.490 5.018 4.527 0.001 0.000 0.331 22 F C 0.097 175.870 175.800 -0.044 0.000 1.115 22 F CA -0.780 57.309 58.000 0.147 0.000 0.955 22 F CB 1.503 40.520 39.000 0.030 0.000 1.136 22 F HN 0.219 nan 8.300 nan 0.000 0.452 23 L N 5.020 126.049 121.223 -0.325 0.000 2.275 23 L HA 0.514 4.855 4.340 0.001 0.000 0.288 23 L C -0.903 175.707 176.870 -0.432 0.000 1.046 23 L CA -0.152 54.136 54.840 -0.921 0.000 0.805 23 L CB 0.331 41.306 42.059 -1.807 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.689 122.081 118.700 -0.514 0.000 2.314 24 N HA 0.404 5.144 4.740 0.001 0.000 0.304 24 N C -1.470 173.823 175.510 -0.362 0.000 1.073 24 N CA -0.330 52.456 53.050 -0.441 0.000 0.822 24 N CB 1.871 39.842 38.487 -0.860 0.000 1.280 24 N HN 0.628 nan 8.380 nan 0.000 0.489 25 c N 3.401 121.974 118.600 -0.045 0.000 2.316 25 c HA 0.438 5.009 4.570 0.001 0.000 0.324 25 c C -1.008 173.274 174.090 0.320 0.000 1.226 25 c CA -0.728 55.667 56.329 0.110 0.000 1.450 25 c CB -1.243 41.306 42.510 0.063 0.000 2.123 25 c HN 0.671 nan 8.230 nan 0.000 0.454 26 Y N 6.673 127.133 120.300 0.267 0.000 2.342 26 Y HA 0.593 5.144 4.550 0.001 0.000 0.338 26 Y C -0.158 175.917 175.900 0.293 0.000 0.965 26 Y CA -0.634 57.666 58.100 0.332 0.000 1.159 26 Y CB 1.241 39.944 38.460 0.406 0.000 1.157 26 Y HN 0.648 nan 8.280 nan 0.000 0.486 27 V N 3.626 123.535 119.914 -0.009 0.000 2.459 27 V HA 0.949 5.069 4.120 0.001 0.000 0.295 27 V C -0.542 175.585 176.094 0.054 0.000 1.029 27 V CA -0.235 62.064 62.300 -0.002 0.000 0.874 27 V CB 0.886 32.685 31.823 -0.039 0.000 0.985 27 V HN 0.859 nan 8.190 nan 0.000 0.438 28 S N 1.790 117.560 115.700 0.116 0.000 2.625 28 S HA 0.851 5.322 4.470 0.001 0.000 0.271 28 S C 0.620 175.345 174.600 0.208 0.000 1.161 28 S CA 0.058 58.313 58.200 0.092 0.000 0.820 28 S CB 1.199 64.271 63.200 -0.214 0.000 1.137 28 S HN 2.640 nan 8.310 nan 0.000 0.470 29 G N 0.222 109.073 108.800 0.085 0.000 2.148 29 G HA2 -0.195 3.766 3.960 0.001 0.000 0.254 29 G HA3 -0.195 3.766 3.960 0.001 0.000 0.254 29 G C -0.189 174.792 174.900 0.135 0.000 0.981 29 G CA 0.641 45.795 45.100 0.089 0.000 0.670 29 G HN 1.684 nan 8.290 nan 0.000 0.528 30 F N -0.771 119.236 119.950 0.095 0.000 2.440 30 F HA 0.915 5.442 4.527 0.001 0.000 0.328 30 F C 0.061 176.042 175.800 0.301 0.000 1.070 30 F CA -1.695 56.343 58.000 0.063 0.000 1.011 30 F CB 1.482 40.353 39.000 -0.216 0.000 1.226 30 F HN 0.177 nan 8.300 nan 0.000 0.491 31 H N 1.344 120.680 119.070 0.443 0.000 3.129 31 H HA 0.291 4.847 4.556 0.001 0.000 0.342 31 H C -2.996 172.624 175.328 0.487 0.000 1.092 31 H CA -1.389 54.943 56.048 0.474 0.000 1.310 31 H CB 2.991 32.892 29.762 0.232 0.000 1.932 31 H HN 0.485 nan 8.280 nan 0.000 0.507 32 P HA 0.027 nan 4.420 nan 0.000 0.288 32 P C 0.573 177.980 177.300 0.179 0.000 1.291 32 P CA -0.026 63.170 63.100 0.160 0.000 0.766 32 P CB 0.883 32.641 31.700 0.096 0.000 1.242 33 S N -2.788 112.771 115.700 -0.234 0.000 2.478 33 S HA 0.024 4.495 4.470 0.001 0.000 0.222 33 S C 0.496 175.071 174.600 -0.041 0.000 1.008 33 S CA 0.147 58.065 58.200 -0.470 0.000 0.928 33 S CB -0.761 61.727 63.200 -1.186 0.000 0.781 33 S HN 0.310 nan 8.310 nan 0.000 0.518 34 D N 1.641 122.017 120.400 -0.040 0.000 2.458 34 D HA 0.507 5.148 4.640 0.001 0.000 0.243 34 D C -0.553 175.760 176.300 0.021 0.000 1.146 34 D CA 0.533 54.515 54.000 -0.030 0.000 0.877 34 D CB 0.652 41.415 40.800 -0.063 0.000 1.176 34 D HN 0.387 nan 8.370 nan 0.000 0.461 35 I N 1.010 121.557 120.570 -0.037 0.000 2.787 35 I HA 0.174 4.344 4.170 0.001 0.000 0.294 35 I C -1.350 174.685 176.117 -0.137 0.000 1.365 35 I CA -0.626 60.609 61.300 -0.109 0.000 1.029 35 I CB 1.951 39.735 38.000 -0.360 0.000 1.313 35 I HN 0.116 nan 8.210 nan 0.000 0.431 36 E N 5.619 125.721 120.200 -0.163 0.000 2.145 36 E HA 0.634 4.985 4.350 0.001 0.000 0.270 36 E C -1.763 174.663 176.600 -0.290 0.000 0.906 36 E CA -0.643 55.650 56.400 -0.178 0.000 0.761 36 E CB 1.970 31.598 29.700 -0.119 0.000 1.116 36 E HN 0.384 nan 8.360 nan 0.000 0.408 37 V N 4.652 124.301 119.914 -0.442 0.000 2.525 37 V HA 0.327 4.447 4.120 0.001 0.000 0.299 37 V C -0.795 175.039 176.094 -0.433 0.000 1.034 37 V CA -0.939 60.992 62.300 -0.616 0.000 0.863 37 V CB 1.946 32.973 31.823 -1.326 0.000 0.999 37 V HN 0.672 nan 8.190 nan 0.000 0.423 38 D N 4.067 124.315 120.400 -0.254 0.000 2.350 38 D HA 0.569 5.210 4.640 0.001 0.000 0.245 38 D C -0.544 175.695 176.300 -0.102 0.000 1.036 38 D CA -0.310 53.608 54.000 -0.136 0.000 0.848 38 D CB 2.838 43.589 40.800 -0.083 0.000 1.307 38 D HN 0.309 nan 8.370 nan 0.000 0.469 39 L N 1.929 123.119 121.223 -0.054 0.000 2.292 39 L HA 0.432 4.772 4.340 0.001 0.000 0.284 39 L C -0.161 176.712 176.870 0.004 0.000 1.065 39 L CA -0.608 54.215 54.840 -0.027 0.000 0.806 39 L CB 0.788 42.826 42.059 -0.035 0.000 1.175 39 L HN 0.124 nan 8.230 nan 0.000 0.431 40 L N 3.978 125.218 121.223 0.029 0.000 2.334 40 L HA 0.545 4.886 4.340 0.001 0.000 0.276 40 L C -0.281 176.599 176.870 0.016 0.000 1.014 40 L CA -0.659 54.193 54.840 0.019 0.000 0.815 40 L CB 1.930 43.988 42.059 -0.000 0.000 1.268 40 L HN 0.518 nan 8.230 nan 0.000 0.428 41 K N 3.519 123.877 120.400 -0.070 0.000 2.483 41 K HA 0.264 4.584 4.320 0.001 0.000 0.256 41 K C -0.607 175.862 176.600 -0.219 0.000 0.961 41 K CA -0.499 55.609 56.287 -0.298 0.000 0.873 41 K CB 0.644 33.052 32.500 -0.153 0.000 1.107 41 K HN 0.659 nan 8.250 nan 0.000 0.432 42 N N 3.435 121.986 118.700 -0.248 0.000 2.688 42 N HA -0.218 4.523 4.740 0.001 0.000 0.258 42 N C 0.583 176.049 175.510 -0.073 0.000 1.016 42 N CA 1.444 54.416 53.050 -0.128 0.000 0.747 42 N CB -1.213 37.209 38.487 -0.108 0.000 0.895 42 N HN 1.129 nan 8.380 nan 0.000 0.543 43 G N -0.942 107.824 108.800 -0.058 0.000 2.257 43 G HA2 -0.348 3.613 3.960 0.001 0.000 0.267 43 G HA3 -0.348 3.613 3.960 0.001 0.000 0.267 43 G C -0.091 174.791 174.900 -0.030 0.000 0.984 43 G CA 0.985 46.065 45.100 -0.033 0.000 0.626 43 G HN 0.606 nan 8.290 nan 0.000 0.540 44 E N -0.018 120.160 120.200 -0.036 0.000 2.191 44 E HA 0.479 4.829 4.350 0.001 0.000 0.274 44 E C 0.277 176.867 176.600 -0.016 0.000 0.948 44 E CA -1.000 55.385 56.400 -0.024 0.000 0.802 44 E CB 1.407 31.094 29.700 -0.023 0.000 1.137 44 E HN 0.256 nan 8.360 nan 0.000 0.397 45 R N 2.893 123.386 120.500 -0.011 0.000 2.404 45 R HA 0.097 4.437 4.340 0.001 0.000 0.315 45 R C -0.330 175.973 176.300 0.005 0.000 1.032 45 R CA -0.105 55.991 56.100 -0.006 0.000 0.992 45 R CB 0.052 30.346 30.300 -0.010 0.000 0.959 45 R HN 0.476 nan 8.270 nan 0.000 0.428 46 I N 4.447 125.026 120.570 0.015 0.000 2.556 46 I HA -0.025 4.146 4.170 0.001 0.000 0.284 46 I C 0.619 176.745 176.117 0.014 0.000 1.114 46 I CA 0.503 61.818 61.300 0.025 0.000 1.418 46 I CB 0.827 38.852 38.000 0.042 0.000 1.394 46 I HN 0.500 nan 8.210 nan 0.000 0.552 47 E N 5.913 126.121 120.200 0.013 0.000 2.319 47 E HA 0.150 4.501 4.350 0.001 0.000 0.268 47 E C 0.119 176.721 176.600 0.003 0.000 1.050 47 E CA -0.750 55.655 56.400 0.008 0.000 0.878 47 E CB 0.733 30.438 29.700 0.007 0.000 1.066 47 E HN 0.366 nan 8.360 nan 0.000 0.406 48 K N 0.492 120.893 120.400 0.002 0.000 3.071 48 K HA -0.181 4.139 4.320 0.001 0.000 0.265 48 K C -0.821 175.758 176.600 -0.035 0.000 1.060 48 K CA -0.273 56.007 56.287 -0.011 0.000 0.767 48 K CB -1.039 31.453 32.500 -0.012 0.000 1.241 48 K HN 0.313 nan 8.250 nan 0.000 0.486 49 V N 1.315 121.217 119.914 -0.020 0.000 2.763 49 V HA -0.034 4.087 4.120 0.001 0.000 0.306 49 V C 0.971 176.998 176.094 -0.112 0.000 1.059 49 V CA 0.736 63.007 62.300 -0.048 0.000 1.138 49 V CB 1.155 33.007 31.823 0.048 0.000 0.940 49 V HN 0.276 nan 8.190 nan 0.000 0.489 50 E N 2.254 122.227 120.200 -0.378 0.000 2.232 50 E HA 0.670 5.021 4.350 0.001 0.000 0.264 50 E C -1.133 175.137 176.600 -0.550 0.000 0.973 50 E CA -0.731 55.350 56.400 -0.532 0.000 0.849 50 E CB 1.914 31.199 29.700 -0.692 0.000 1.198 50 E HN 0.978 nan 8.360 nan 0.000 0.407 51 H N -2.364 116.461 119.070 -0.409 0.000 3.012 51 H HA 0.431 4.988 4.556 0.002 0.000 0.367 51 H C -0.819 174.451 175.328 -0.097 0.000 1.211 51 H CA -1.079 54.735 56.048 -0.389 0.000 1.139 51 H CB 0.808 29.892 29.762 -1.130 0.000 1.838 51 H HN 0.401 nan 8.280 nan 0.000 0.550 52 S N 0.755 116.522 115.700 0.111 0.000 2.596 52 S HA 0.079 4.550 4.470 0.001 0.000 0.260 52 S C -0.233 174.427 174.600 0.100 0.000 1.336 52 S CA -0.700 57.565 58.200 0.109 0.000 0.993 52 S CB 0.416 63.719 63.200 0.172 0.000 0.923 52 S HN 0.689 nan 8.310 nan 0.000 0.567 53 D N 0.832 121.267 120.400 0.059 0.000 2.389 53 D HA 0.151 4.792 4.640 0.001 0.000 0.247 53 D C 0.120 176.447 176.300 0.045 0.000 1.128 53 D CA -0.312 53.718 54.000 0.050 0.000 0.884 53 D CB 0.651 41.462 40.800 0.019 0.000 1.194 53 D HN 0.473 nan 8.370 nan 0.000 0.441 54 L N 2.248 123.504 121.223 0.055 0.000 2.601 54 L HA -0.007 4.334 4.340 0.001 0.000 0.277 54 L C 0.211 177.073 176.870 -0.014 0.000 1.219 54 L CA 1.096 55.958 54.840 0.037 0.000 0.915 54 L CB 0.273 42.356 42.059 0.039 0.000 1.160 54 L HN 0.258 nan 8.230 nan 0.000 0.494 55 S N 3.820 119.407 115.700 -0.188 0.000 2.806 55 S HA 0.893 5.364 4.470 0.001 0.000 0.306 55 S C -1.152 173.207 174.600 -0.403 0.000 1.167 55 S CA -0.446 57.511 58.200 -0.405 0.000 0.847 55 S CB 0.963 63.785 63.200 -0.630 0.000 1.216 55 S HN 0.541 nan 8.310 nan 0.000 0.532 56 F N -0.624 119.098 119.950 -0.380 0.000 2.668 56 F HA 0.797 5.325 4.527 0.001 0.000 0.309 56 F C -0.304 175.506 175.800 0.017 0.000 1.117 56 F CA -0.936 56.919 58.000 -0.241 0.000 0.951 56 F CB 0.871 39.648 39.000 -0.371 0.000 1.323 56 F HN 0.397 nan 8.300 nan 0.000 0.451 57 S N 0.588 116.464 115.700 0.293 0.000 2.686 57 S HA 0.315 4.785 4.470 0.001 0.000 0.270 57 S C 0.823 175.420 174.600 -0.005 0.000 1.194 57 S CA -0.963 57.332 58.200 0.159 0.000 0.990 57 S CB 1.184 64.458 63.200 0.123 0.000 1.029 57 S HN 0.723 nan 8.310 nan 0.000 0.560 58 K N 0.963 121.295 120.400 -0.114 0.000 2.211 58 K HA -0.137 4.183 4.320 0.001 0.000 0.204 58 K C 0.785 177.122 176.600 -0.438 0.000 1.047 58 K CA 1.493 57.612 56.287 -0.279 0.000 0.935 58 K CB -0.281 32.105 32.500 -0.191 0.000 0.728 58 K HN 0.632 nan 8.250 nan 0.000 0.452 59 D N -1.306 118.947 120.400 -0.245 0.000 2.325 59 D HA -0.105 4.535 4.640 0.001 0.000 0.234 59 D C -0.207 176.052 176.300 -0.068 0.000 1.122 59 D CA -0.217 53.677 54.000 -0.177 0.000 0.850 59 D CB -0.525 40.247 40.800 -0.047 0.000 0.921 59 D HN 0.369 nan 8.370 nan 0.000 0.513 60 W N 0.109 121.369 121.300 -0.067 0.000 2.323 60 W HA -0.302 4.358 4.660 0.000 0.000 0.261 60 W C 0.446 176.725 176.519 -0.400 0.000 1.029 60 W CA 0.544 57.721 57.345 -0.281 0.000 0.499 60 W CB -2.374 26.877 29.460 -0.348 0.000 2.045 60 W HN 0.229 nan 8.180 nan 0.000 1.374 61 S N 0.745 116.419 115.700 -0.043 0.000 2.565 61 S HA 0.588 5.059 4.470 0.001 0.000 0.276 61 S C -0.146 174.296 174.600 -0.263 0.000 1.326 61 S CA -0.714 57.414 58.200 -0.120 0.000 1.045 61 S CB 0.775 63.975 63.200 0.000 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.899 121.625 119.950 -0.373 0.000 2.380 62 F HA 0.544 5.072 4.527 0.000 0.000 0.325 62 F C 0.259 175.677 175.800 -0.637 0.000 1.136 62 F CA -0.507 57.138 58.000 -0.591 0.000 1.171 62 F CB 0.696 39.144 39.000 -0.919 0.000 1.230 62 F HN 0.765 nan 8.300 nan 0.000 0.554 63 Y N -0.426 119.830 120.300 -0.073 0.000 2.544 63 Y HA 0.817 5.368 4.550 0.001 0.000 0.342 63 Y C -2.089 173.944 175.900 0.223 0.000 1.062 63 Y CA -1.923 56.196 58.100 0.031 0.000 1.023 63 Y CB 1.054 39.513 38.460 -0.003 0.000 1.308 63 Y HN 0.481 nan 8.280 nan 0.000 0.457 64 L N 3.966 125.475 121.223 0.476 0.000 2.472 64 L HA 0.522 4.862 4.340 0.001 0.000 0.260 64 L C -1.655 175.523 176.870 0.513 0.000 0.963 64 L CA -1.067 54.036 54.840 0.439 0.000 0.829 64 L CB 2.590 44.901 42.059 0.419 0.000 1.348 64 L HN 0.760 nan 8.230 nan 0.000 0.408 65 L N 2.577 124.085 121.223 0.475 0.000 2.287 65 L HA 0.534 4.874 4.340 0.001 0.000 0.287 65 L C -1.367 175.729 176.870 0.377 0.000 1.022 65 L CA 0.090 55.228 54.840 0.497 0.000 0.814 65 L CB 0.768 43.061 42.059 0.391 0.000 1.217 65 L HN 0.262 nan 8.230 nan 0.000 0.420 66 Y N 5.557 126.039 120.300 0.303 0.000 2.360 66 Y HA 0.621 5.172 4.550 0.002 0.000 0.337 66 Y C -0.559 175.467 175.900 0.211 0.000 1.039 66 Y CA -0.252 57.980 58.100 0.221 0.000 1.109 66 Y CB 1.407 39.920 38.460 0.088 0.000 1.201 66 Y HN 0.594 nan 8.280 nan 0.000 0.458 67 Y N -0.894 119.491 120.300 0.142 0.000 2.581 67 Y HA 0.783 5.333 4.550 0.000 0.000 0.337 67 Y C -1.069 174.885 175.900 0.091 0.000 1.108 67 Y CA -1.285 56.852 58.100 0.062 0.000 1.033 67 Y CB 1.808 40.297 38.460 0.048 0.000 1.318 67 Y HN 0.530 nan 8.280 nan 0.000 0.459 68 T N 1.077 115.725 114.554 0.157 0.000 2.932 68 T HA 0.287 4.637 4.350 0.001 0.000 0.318 68 T C -1.512 173.199 174.700 0.019 0.000 1.265 68 T CA -0.633 61.506 62.100 0.065 0.000 1.036 68 T CB 1.676 70.516 68.868 -0.047 0.000 1.209 68 T HN 0.899 nan 8.240 nan 0.000 0.484 69 E N 1.906 122.010 120.200 -0.161 0.000 2.415 69 E HA 0.497 4.847 4.350 0.001 0.000 0.262 69 E C -0.770 175.765 176.600 -0.108 0.000 1.038 69 E CA -0.035 56.070 56.400 -0.492 0.000 0.921 69 E CB 0.331 29.734 29.700 -0.496 0.000 0.950 69 E HN 0.430 nan 8.360 nan 0.000 0.438 70 F N -0.003 119.700 119.950 -0.412 0.000 2.693 70 F HA 0.471 4.998 4.527 0.000 0.000 0.309 70 F C -1.563 174.080 175.800 -0.261 0.000 1.129 70 F CA -1.123 56.683 58.000 -0.322 0.000 0.948 70 F CB 1.223 39.932 39.000 -0.486 0.000 1.315 70 F HN 0.155 nan 8.300 nan 0.000 0.447 71 T N 4.356 118.647 114.554 -0.438 0.000 2.912 71 T HA 0.453 4.803 4.350 0.001 0.000 0.326 71 T C -2.805 171.632 174.700 -0.439 0.000 1.080 71 T CA -1.101 60.721 62.100 -0.464 0.000 1.000 71 T CB 0.985 69.737 68.868 -0.193 0.000 1.008 71 T HN 0.470 nan 8.240 nan 0.000 0.473 72 P HA 0.299 nan 4.420 nan 0.000 0.272 72 P C -0.106 177.213 177.300 0.031 0.000 1.223 72 P CA -0.138 62.833 63.100 -0.215 0.000 0.784 72 P CB 0.759 32.376 31.700 -0.139 0.000 0.923 73 T N -2.838 111.830 114.554 0.190 0.000 2.716 73 T HA 0.262 4.613 4.350 0.001 0.000 0.286 73 T C 0.951 175.748 174.700 0.163 0.000 1.052 73 T CA -0.606 61.575 62.100 0.134 0.000 1.024 73 T CB 1.442 70.372 68.868 0.103 0.000 1.349 73 T HN 0.416 nan 8.240 nan 0.000 0.525 74 E N 0.182 120.445 120.200 0.105 0.000 2.072 74 E HA -0.022 4.329 4.350 0.001 0.000 0.190 74 E C 1.612 178.266 176.600 0.090 0.000 0.982 74 E CA 0.811 57.263 56.400 0.086 0.000 0.803 74 E CB 0.038 29.770 29.700 0.052 0.000 0.755 74 E HN 0.563 nan 8.360 nan 0.000 0.453 75 K N 0.120 120.569 120.400 0.082 0.000 2.352 75 K HA 0.060 4.381 4.320 0.001 0.000 0.194 75 K C -0.237 176.401 176.600 0.063 0.000 1.038 75 K CA -0.083 56.241 56.287 0.061 0.000 1.023 75 K CB 0.493 33.016 32.500 0.039 0.000 0.840 75 K HN 0.035 nan 8.250 nan 0.000 0.519 76 D N 2.732 123.191 120.400 0.098 0.000 2.348 76 D HA 0.052 4.693 4.640 0.001 0.000 0.253 76 D C -0.327 176.009 176.300 0.059 0.000 1.161 76 D CA 0.473 54.497 54.000 0.041 0.000 0.876 76 D CB 0.875 41.730 40.800 0.092 0.000 1.160 76 D HN 0.062 nan 8.370 nan 0.000 0.459 77 E N 1.723 121.870 120.200 -0.088 0.000 2.216 77 E HA 0.303 4.654 4.350 0.001 0.000 0.279 77 E C -0.739 175.729 176.600 -0.221 0.000 0.997 77 E CA -0.569 55.827 56.400 -0.008 0.000 0.817 77 E CB 1.236 30.938 29.700 0.004 0.000 1.096 77 E HN 0.342 nan 8.360 nan 0.000 0.393 78 Y N 0.362 120.825 120.300 0.271 0.000 2.446 78 Y HA 0.630 5.180 4.550 0.001 0.000 0.345 78 Y C -0.012 175.996 175.900 0.180 0.000 0.984 78 Y CA -0.670 57.545 58.100 0.193 0.000 1.058 78 Y CB 2.292 40.835 38.460 0.137 0.000 1.220 78 Y HN 0.582 nan 8.280 nan 0.000 0.455 79 A N 0.937 123.892 122.820 0.225 0.000 2.606 79 A HA 0.654 4.974 4.320 0.001 0.000 0.293 79 A C -1.818 175.811 177.584 0.076 0.000 1.082 79 A CA -0.748 51.377 52.037 0.147 0.000 0.685 79 A CB 1.089 20.143 19.000 0.091 0.000 1.284 79 A HN 0.837 nan 8.150 nan 0.000 0.408 80 c N 1.196 119.828 118.600 0.053 0.000 2.351 80 c HA 0.834 5.405 4.570 0.001 0.000 0.326 80 c C 0.081 174.157 174.090 -0.024 0.000 1.272 80 c CA -0.449 55.878 56.329 -0.004 0.000 1.650 80 c CB 0.296 42.805 42.510 -0.001 0.000 2.257 80 c HN 0.882 nan 8.230 nan 0.000 0.505 81 R N 4.651 125.112 120.500 -0.064 0.000 2.437 81 R HA 0.756 5.097 4.340 0.001 0.000 0.310 81 R C -1.699 174.529 176.300 -0.120 0.000 0.955 81 R CA -0.350 55.709 56.100 -0.069 0.000 0.851 81 R CB 1.430 31.697 30.300 -0.055 0.000 1.161 81 R HN 0.666 nan 8.270 nan 0.000 0.446 82 V N 4.389 124.236 119.914 -0.111 0.000 2.487 82 V HA 0.374 4.494 4.120 0.001 0.000 0.298 82 V C -0.632 175.397 176.094 -0.108 0.000 1.028 82 V CA -0.941 61.267 62.300 -0.154 0.000 0.860 82 V CB 1.799 33.521 31.823 -0.168 0.000 0.991 82 V HN 0.723 nan 8.190 nan 0.000 0.427 83 N N 2.502 121.134 118.700 -0.113 0.000 2.272 83 N HA 0.568 5.309 4.740 0.001 0.000 0.305 83 N C -1.225 174.274 175.510 -0.018 0.000 1.103 83 N CA -0.423 52.593 53.050 -0.058 0.000 0.791 83 N CB 1.676 40.128 38.487 -0.058 0.000 1.356 83 N HN 0.909 nan 8.380 nan 0.000 0.486 84 H N 1.296 120.299 119.070 -0.111 0.000 3.042 84 H HA 0.151 4.708 4.556 0.001 0.000 0.346 84 H C -0.055 175.246 175.328 -0.045 0.000 1.294 84 H CA -0.503 55.484 56.048 -0.101 0.000 1.141 84 H CB 1.567 31.254 29.762 -0.125 0.000 1.872 84 H HN 0.279 nan 8.280 nan 0.000 0.541 85 V N 2.924 122.489 119.914 -0.580 0.000 2.568 85 V HA -0.200 3.920 4.120 0.001 0.000 0.253 85 V C 1.973 177.994 176.094 -0.121 0.000 1.072 85 V CA 2.969 65.085 62.300 -0.306 0.000 1.084 85 V CB -0.660 30.986 31.823 -0.296 0.000 0.676 85 V HN 0.878 nan 8.190 nan 0.000 0.469 86 T N -1.901 112.662 114.554 0.015 0.000 3.160 86 T HA 0.197 4.548 4.350 0.001 0.000 0.257 86 T C 0.395 175.159 174.700 0.107 0.000 1.147 86 T CA 0.184 62.375 62.100 0.151 0.000 1.064 86 T CB -0.455 68.599 68.868 0.309 0.000 0.949 86 T HN 0.386 nan 8.240 nan 0.000 0.526 87 L N 1.772 123.041 121.223 0.077 0.000 2.333 87 L HA 0.423 4.764 4.340 0.001 0.000 0.280 87 L C 1.354 178.233 176.870 0.016 0.000 1.004 87 L CA -0.841 54.026 54.840 0.045 0.000 0.820 87 L CB 2.019 44.103 42.059 0.043 0.000 1.247 87 L HN 0.054 nan 8.230 nan 0.000 0.416 88 S N 1.346 117.053 115.700 0.012 0.000 2.399 88 S HA -0.121 4.349 4.470 0.001 0.000 0.231 88 S C 0.452 175.050 174.600 -0.003 0.000 1.022 88 S CA 0.568 58.770 58.200 0.002 0.000 0.983 88 S CB -0.396 62.807 63.200 0.004 0.000 0.803 88 S HN 0.750 nan 8.310 nan 0.000 0.480 89 Q N 0.016 119.815 119.800 -0.001 0.000 2.416 89 Q HA 0.598 4.939 4.340 0.001 0.000 0.281 89 Q C -3.533 172.461 176.000 -0.010 0.000 1.067 89 Q CA -2.762 53.037 55.803 -0.007 0.000 0.809 89 Q CB 0.845 29.580 28.738 -0.005 0.000 1.418 89 Q HN -0.080 nan 8.270 nan 0.000 0.411 90 P HA -0.004 nan 4.420 nan 0.000 0.264 90 P C -1.124 176.164 177.300 -0.021 0.000 1.183 90 P CA 0.106 63.190 63.100 -0.027 0.000 0.763 90 P CB 0.436 32.115 31.700 -0.034 0.000 0.807 91 K N 3.491 123.877 120.400 -0.024 0.000 2.211 91 K HA 0.438 4.758 4.320 0.001 0.000 0.275 91 K C -0.589 176.001 176.600 -0.016 0.000 1.024 91 K CA -0.467 55.812 56.287 -0.014 0.000 0.887 91 K CB 0.342 32.835 32.500 -0.013 0.000 1.084 91 K HN 0.392 nan 8.250 nan 0.000 0.463 92 I N 4.618 125.187 120.570 -0.002 0.000 2.339 92 I HA 0.247 4.417 4.170 0.001 0.000 0.290 92 I C -0.787 175.345 176.117 0.025 0.000 0.994 92 I CA -1.116 60.188 61.300 0.006 0.000 1.191 92 I CB 1.805 39.809 38.000 0.008 0.000 1.343 92 I HN 0.234 nan 8.210 nan 0.000 0.458 93 V N 6.762 126.700 119.914 0.039 0.000 2.409 93 V HA 0.310 4.430 4.120 0.001 0.000 0.291 93 V C 0.124 176.280 176.094 0.103 0.000 1.020 93 V CA -0.844 61.497 62.300 0.068 0.000 0.848 93 V CB 1.758 33.626 31.823 0.076 0.000 0.990 93 V HN 0.621 nan 8.190 nan 0.000 0.430 94 K N 3.217 123.682 120.400 0.110 0.000 2.174 94 K HA 0.189 4.509 4.320 0.001 0.000 0.275 94 K C -0.656 176.080 176.600 0.226 0.000 1.015 94 K CA -0.647 55.731 56.287 0.152 0.000 0.933 94 K CB 0.927 33.490 32.500 0.105 0.000 1.025 94 K HN 0.692 nan 8.250 nan 0.000 0.463 95 W N 4.954 126.318 121.300 0.106 0.000 2.308 95 W HA 0.020 4.681 4.660 0.002 0.000 0.324 95 W C -0.431 176.165 176.519 0.129 0.000 1.387 95 W CA -0.001 57.419 57.345 0.124 0.000 1.250 95 W CB 0.319 29.869 29.460 0.149 0.000 1.257 95 W HN 0.420 nan 8.180 nan 0.000 0.554 96 D N 6.112 126.307 120.400 -0.343 0.000 2.425 96 D HA 0.139 4.780 4.640 0.001 0.000 0.240 96 D C 1.281 177.162 176.300 -0.699 0.000 1.080 96 D CA -0.597 53.124 54.000 -0.465 0.000 0.836 96 D CB 1.100 41.804 40.800 -0.160 0.000 1.125 96 D HN 0.675 nan 8.370 nan 0.000 0.525 97 R N 2.231 122.155 120.500 -0.959 0.000 2.328 97 R HA -0.011 4.330 4.340 0.001 0.000 0.207 97 R C -0.371 175.828 176.300 -0.168 0.000 1.056 97 R CA 0.784 56.496 56.100 -0.646 0.000 1.016 97 R CB 0.127 30.073 30.300 -0.590 0.000 0.872 97 R HN 0.162 nan 8.270 nan 0.000 0.471 98 D N 0.214 120.522 120.400 -0.155 0.000 2.424 98 D HA 0.238 4.878 4.640 0.001 0.000 0.220 98 D C 0.241 176.530 176.300 -0.017 0.000 1.150 98 D CA 0.270 54.238 54.000 -0.053 0.000 0.831 98 D CB 0.451 41.216 40.800 -0.057 0.000 0.981 98 D HN 0.266 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.604 119.600 0.006 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.618 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411