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 3l3d_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 0.000 176.147 176.117 0.050 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.010 38.000 0.017 0.000 1.214 2 Q N 1.764 121.616 119.800 0.087 0.000 2.389 2 Q HA 0.646 4.986 4.340 0.001 0.000 0.277 2 Q C -1.518 174.590 176.000 0.180 0.000 1.082 2 Q CA -0.711 55.196 55.803 0.173 0.000 0.810 2 Q CB 2.824 31.665 28.738 0.172 0.000 1.374 2 Q HN 0.230 nan 8.270 nan 0.000 0.422 3 R N 0.329 120.985 120.500 0.261 0.000 2.575 3 R HA 0.453 4.794 4.340 0.001 0.000 0.293 3 R C -0.853 175.557 176.300 0.183 0.000 0.983 3 R CA -0.505 55.714 56.100 0.199 0.000 0.887 3 R CB 2.279 32.688 30.300 0.181 0.000 1.184 3 R HN 0.394 nan 8.270 nan 0.000 0.445 4 T N 3.763 118.380 114.554 0.105 0.000 2.909 4 T HA 0.363 4.714 4.350 0.001 0.000 0.289 4 T C -2.205 172.487 174.700 -0.015 0.000 1.005 4 T CA -1.833 60.276 62.100 0.015 0.000 1.084 4 T CB 0.725 69.624 68.868 0.052 0.000 0.975 4 T HN 0.318 nan 8.240 nan 0.000 0.509 5 P HA 0.247 nan 4.420 nan 0.000 0.275 5 P C -0.714 176.593 177.300 0.011 0.000 1.227 5 P CA -0.388 62.692 63.100 -0.034 0.000 0.781 5 P CB 0.651 32.174 31.700 -0.297 0.000 0.906 6 K N 2.581 123.021 120.400 0.068 0.000 2.154 6 K HA 0.523 4.843 4.320 0.001 0.000 0.264 6 K C 0.055 176.684 176.600 0.048 0.000 1.008 6 K CA -0.477 55.844 56.287 0.058 0.000 0.937 6 K CB 0.587 33.132 32.500 0.074 0.000 1.002 6 K HN 0.451 nan 8.250 nan 0.000 0.469 7 I N 2.002 122.613 120.570 0.067 0.000 2.534 7 I HA 0.191 4.362 4.170 0.001 0.000 0.288 7 I C -0.810 175.401 176.117 0.156 0.000 1.077 7 I CA -0.675 60.677 61.300 0.087 0.000 1.051 7 I CB 2.039 40.066 38.000 0.045 0.000 1.234 7 I HN 0.409 nan 8.210 nan 0.000 0.425 8 Q N 5.229 125.184 119.800 0.258 0.000 2.337 8 Q HA 0.667 5.007 4.340 0.001 0.000 0.270 8 Q C -1.394 174.887 176.000 0.468 0.000 1.043 8 Q CA -0.890 55.125 55.803 0.352 0.000 0.794 8 Q CB 3.663 32.615 28.738 0.356 0.000 1.281 8 Q HN 0.415 nan 8.270 nan 0.000 0.446 9 V N 3.265 123.431 119.914 0.421 0.000 2.448 9 V HA 0.672 4.792 4.120 0.001 0.000 0.295 9 V C -0.988 175.408 176.094 0.504 0.000 1.025 9 V CA -0.736 61.750 62.300 0.310 0.000 0.859 9 V CB 0.437 32.400 31.823 0.234 0.000 0.988 9 V HN 0.783 nan 8.190 nan 0.000 0.431 10 Y N 1.433 121.810 120.300 0.128 0.000 2.741 10 Y HA 0.743 5.294 4.550 0.001 0.000 0.339 10 Y C -0.404 175.467 175.900 -0.048 0.000 1.226 10 Y CA -1.192 57.031 58.100 0.204 0.000 1.072 10 Y CB 0.818 39.393 38.460 0.192 0.000 1.331 10 Y HN 0.585 nan 8.280 nan 0.000 0.453 11 S N 0.876 116.710 115.700 0.223 0.000 2.651 11 S HA 0.467 4.937 4.470 0.001 0.000 0.291 11 S C 0.749 175.441 174.600 0.154 0.000 1.141 11 S CA -0.526 57.712 58.200 0.063 0.000 1.027 11 S CB 2.226 65.587 63.200 0.267 0.000 1.043 11 S HN 1.030 nan 8.310 nan 0.000 0.530 12 R N 0.488 121.003 120.500 0.026 0.000 2.075 12 R HA -0.030 4.310 4.340 0.001 0.000 0.232 12 R C -0.131 176.051 176.300 -0.198 0.000 1.126 12 R CA 1.240 57.259 56.100 -0.134 0.000 0.963 12 R CB -0.224 29.881 30.300 -0.325 0.000 0.858 12 R HN 0.855 nan 8.270 nan 0.000 0.435 13 H N -0.815 118.359 119.070 0.175 0.000 2.710 13 H HA 0.380 4.937 4.556 0.001 0.000 0.361 13 H C -2.408 173.024 175.328 0.174 0.000 1.175 13 H CA -2.678 53.455 56.048 0.142 0.000 1.206 13 H CB 1.434 31.264 29.762 0.113 0.000 1.750 13 H HN 0.029 nan 8.280 nan 0.000 0.553 14 P HA 0.019 nan 4.420 nan 0.000 0.264 14 P C -0.889 176.550 177.300 0.232 0.000 1.183 14 P CA 0.104 63.339 63.100 0.225 0.000 0.763 14 P CB 0.379 32.170 31.700 0.151 0.000 0.807 15 A N 2.971 125.956 122.820 0.275 0.000 2.366 15 A HA 0.280 4.601 4.320 0.001 0.000 0.272 15 A C 0.126 177.805 177.584 0.160 0.000 1.135 15 A CA -0.071 52.135 52.037 0.281 0.000 0.804 15 A CB -0.107 19.215 19.000 0.536 0.000 1.064 15 A HN 0.572 nan 8.150 nan 0.000 0.499 16 E N 2.758 123.014 120.200 0.093 0.000 2.255 16 E HA 0.160 4.510 4.350 0.001 0.000 0.256 16 E C -0.918 175.695 176.600 0.021 0.000 0.887 16 E CA -0.833 55.598 56.400 0.051 0.000 0.782 16 E CB 0.631 30.348 29.700 0.029 0.000 1.214 16 E HN 0.770 nan 8.360 nan 0.000 0.417 17 N N 2.037 120.759 118.700 0.037 0.000 2.219 17 N HA -0.064 4.677 4.740 0.001 0.000 0.263 17 N C 0.954 176.460 175.510 -0.007 0.000 1.269 17 N CA 1.771 54.836 53.050 0.024 0.000 0.831 17 N CB 0.677 39.187 38.487 0.038 0.000 1.059 17 N HN 0.916 nan 8.380 nan 0.000 0.475 18 G N 0.901 109.683 108.800 -0.030 0.000 2.162 18 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 18 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 18 G C 0.192 175.056 174.900 -0.061 0.000 0.976 18 G CA 0.578 45.654 45.100 -0.040 0.000 0.655 18 G HN 0.657 nan 8.290 nan 0.000 0.533 19 K N 0.885 121.236 120.400 -0.082 0.000 2.235 19 K HA 0.577 4.898 4.320 0.001 0.000 0.266 19 K C 0.508 177.020 176.600 -0.146 0.000 0.980 19 K CA -0.170 56.066 56.287 -0.084 0.000 0.849 19 K CB 1.118 33.589 32.500 -0.049 0.000 1.098 19 K HN 0.120 nan 8.250 nan 0.000 0.445 20 S N 3.178 118.804 115.700 -0.124 0.000 2.552 20 S HA 0.063 4.534 4.470 0.001 0.000 0.289 20 S C -0.310 174.225 174.600 -0.108 0.000 1.304 20 S CA -0.020 58.085 58.200 -0.157 0.000 1.063 20 S CB 0.123 63.262 63.200 -0.101 0.000 0.848 20 S HN 0.746 nan 8.310 nan 0.000 0.499 21 N N 1.876 120.466 118.700 -0.184 0.000 3.316 21 N HA 0.525 5.266 4.740 0.001 0.000 0.300 21 N C -2.020 173.530 175.510 0.067 0.000 1.567 21 N CA -0.613 52.467 53.050 0.049 0.000 0.821 21 N CB 0.807 39.270 38.487 -0.041 0.000 1.748 21 N HN 0.503 nan 8.380 nan 0.000 0.603 22 F N 0.833 120.903 119.950 0.200 0.000 2.520 22 F HA 0.493 5.021 4.527 0.001 0.000 0.322 22 F C -0.084 175.641 175.800 -0.125 0.000 1.103 22 F CA -0.775 57.284 58.000 0.098 0.000 0.926 22 F CB 1.556 40.542 39.000 -0.024 0.000 1.154 22 F HN 0.204 nan 8.300 nan 0.000 0.453 23 L N 4.944 125.934 121.223 -0.388 0.000 2.275 23 L HA 0.527 4.868 4.340 0.001 0.000 0.288 23 L C -0.934 175.654 176.870 -0.471 0.000 1.046 23 L CA -0.177 54.080 54.840 -0.972 0.000 0.805 23 L CB 0.314 41.390 42.059 -1.639 0.000 1.193 23 L HN 0.450 nan 8.230 nan 0.000 0.426 24 N N 3.684 122.049 118.700 -0.557 0.000 2.314 24 N HA 0.457 5.198 4.740 0.001 0.000 0.304 24 N C -1.473 173.784 175.510 -0.422 0.000 1.073 24 N CA -0.324 52.439 53.050 -0.478 0.000 0.822 24 N CB 1.904 39.836 38.487 -0.924 0.000 1.280 24 N HN 0.656 nan 8.380 nan 0.000 0.489 25 c N 3.315 121.863 118.600 -0.087 0.000 2.346 25 c HA 0.460 5.030 4.570 0.001 0.000 0.326 25 c C -1.172 173.092 174.090 0.290 0.000 1.224 25 c CA -0.749 55.618 56.329 0.063 0.000 1.408 25 c CB -0.991 41.539 42.510 0.034 0.000 2.089 25 c HN 0.684 nan 8.230 nan 0.000 0.456 26 Y N 6.793 127.243 120.300 0.251 0.000 2.342 26 Y HA 0.596 5.146 4.550 0.001 0.000 0.338 26 Y C -0.100 175.973 175.900 0.288 0.000 0.965 26 Y CA -0.621 57.677 58.100 0.330 0.000 1.159 26 Y CB 1.249 39.968 38.460 0.431 0.000 1.157 26 Y HN 0.688 nan 8.280 nan 0.000 0.486 27 V N 3.465 123.361 119.914 -0.029 0.000 2.483 27 V HA 0.953 5.073 4.120 0.001 0.000 0.295 27 V C -0.439 175.651 176.094 -0.007 0.000 1.035 27 V CA -0.285 61.997 62.300 -0.031 0.000 0.896 27 V CB 0.952 32.732 31.823 -0.071 0.000 0.986 27 V HN 0.854 nan 8.190 nan 0.000 0.447 28 S N 1.330 117.099 115.700 0.115 0.000 2.625 28 S HA 0.809 5.280 4.470 0.001 0.000 0.271 28 S C 0.588 175.323 174.600 0.224 0.000 1.161 28 S CA 0.058 58.328 58.200 0.117 0.000 0.820 28 S CB 1.103 64.184 63.200 -0.198 0.000 1.137 28 S HN 2.646 nan 8.310 nan 0.000 0.470 29 G N 0.319 109.173 108.800 0.090 0.000 2.168 29 G HA2 -0.194 3.766 3.960 0.001 0.000 0.257 29 G HA3 -0.194 3.766 3.960 0.001 0.000 0.257 29 G C -0.209 174.772 174.900 0.135 0.000 0.997 29 G CA 0.742 45.895 45.100 0.088 0.000 0.708 29 G HN 1.716 nan 8.290 nan 0.000 0.520 30 F N -0.928 119.077 119.950 0.091 0.000 2.470 30 F HA 0.906 5.434 4.527 0.001 0.000 0.329 30 F C 0.000 175.981 175.800 0.302 0.000 1.072 30 F CA -1.829 56.205 58.000 0.056 0.000 0.989 30 F CB 1.553 40.420 39.000 -0.222 0.000 1.193 30 F HN 0.156 nan 8.300 nan 0.000 0.481 31 H N 1.813 121.138 119.070 0.426 0.000 3.087 31 H HA 0.331 4.887 4.556 0.001 0.000 0.348 31 H C -3.006 172.611 175.328 0.482 0.000 1.092 31 H CA -1.476 54.846 56.048 0.457 0.000 1.285 31 H CB 3.108 33.003 29.762 0.221 0.000 1.875 31 H HN 0.490 nan 8.280 nan 0.000 0.512 32 P HA 0.064 nan 4.420 nan 0.000 0.289 32 P C 0.643 178.053 177.300 0.183 0.000 1.299 32 P CA -0.181 63.029 63.100 0.183 0.000 0.766 32 P CB 0.932 32.699 31.700 0.111 0.000 1.226 33 S N -2.606 112.933 115.700 -0.267 0.000 2.470 33 S HA -0.001 4.470 4.470 0.001 0.000 0.225 33 S C 0.514 175.091 174.600 -0.037 0.000 1.006 33 S CA 0.214 58.108 58.200 -0.510 0.000 0.934 33 S CB -0.846 61.534 63.200 -1.367 0.000 0.778 33 S HN 0.306 nan 8.310 nan 0.000 0.517 34 D N 1.619 121.985 120.400 -0.057 0.000 2.458 34 D HA 0.496 5.137 4.640 0.001 0.000 0.243 34 D C -0.455 175.840 176.300 -0.009 0.000 1.146 34 D CA 0.471 54.439 54.000 -0.053 0.000 0.877 34 D CB 0.824 41.569 40.800 -0.092 0.000 1.176 34 D HN 0.410 nan 8.370 nan 0.000 0.461 35 I N 0.769 121.306 120.570 -0.054 0.000 2.842 35 I HA 0.183 4.354 4.170 0.001 0.000 0.297 35 I C -1.475 174.561 176.117 -0.136 0.000 1.380 35 I CA -0.635 60.594 61.300 -0.118 0.000 1.018 35 I CB 2.158 39.930 38.000 -0.380 0.000 1.311 35 I HN 0.132 nan 8.210 nan 0.000 0.439 36 E N 5.474 125.575 120.200 -0.165 0.000 2.191 36 E HA 0.654 5.004 4.350 0.001 0.000 0.263 36 E C -1.900 174.531 176.600 -0.280 0.000 0.881 36 E CA -0.629 55.667 56.400 -0.173 0.000 0.757 36 E CB 2.034 31.666 29.700 -0.114 0.000 1.147 36 E HN 0.388 nan 8.360 nan 0.000 0.414 37 V N 4.718 124.370 119.914 -0.438 0.000 2.525 37 V HA 0.363 4.484 4.120 0.001 0.000 0.299 37 V C -0.771 175.050 176.094 -0.455 0.000 1.034 37 V CA -0.917 61.010 62.300 -0.621 0.000 0.863 37 V CB 1.915 32.932 31.823 -1.343 0.000 0.999 37 V HN 0.698 nan 8.190 nan 0.000 0.423 38 D N 3.856 124.099 120.400 -0.261 0.000 2.340 38 D HA 0.624 5.265 4.640 0.001 0.000 0.240 38 D C -0.684 175.551 176.300 -0.107 0.000 1.001 38 D CA -0.347 53.567 54.000 -0.143 0.000 0.888 38 D CB 2.927 43.677 40.800 -0.084 0.000 1.310 38 D HN 0.295 nan 8.370 nan 0.000 0.474 39 L N 1.501 122.690 121.223 -0.056 0.000 2.295 39 L HA 0.467 4.807 4.340 0.001 0.000 0.285 39 L C -0.314 176.562 176.870 0.009 0.000 1.035 39 L CA -0.710 54.113 54.840 -0.028 0.000 0.806 39 L CB 1.103 43.138 42.059 -0.040 0.000 1.214 39 L HN 0.103 nan 8.230 nan 0.000 0.426 40 L N 3.766 125.010 121.223 0.035 0.000 2.329 40 L HA 0.541 4.881 4.340 0.001 0.000 0.279 40 L C -0.244 176.652 176.870 0.043 0.000 1.014 40 L CA -0.617 54.241 54.840 0.030 0.000 0.814 40 L CB 1.904 43.968 42.059 0.008 0.000 1.257 40 L HN 0.522 nan 8.230 nan 0.000 0.424 41 K N 3.497 123.876 120.400 -0.035 0.000 2.394 41 K HA 0.262 4.583 4.320 0.001 0.000 0.260 41 K C -0.412 176.067 176.600 -0.201 0.000 0.967 41 K CA -0.500 55.637 56.287 -0.249 0.000 0.855 41 K CB 0.680 33.111 32.500 -0.115 0.000 1.101 41 K HN 0.642 nan 8.250 nan 0.000 0.433 42 N N 3.393 121.945 118.700 -0.246 0.000 2.714 42 N HA -0.226 4.515 4.740 0.001 0.000 0.252 42 N C 0.558 176.025 175.510 -0.071 0.000 1.014 42 N CA 1.469 54.440 53.050 -0.131 0.000 0.735 42 N CB -1.207 37.214 38.487 -0.111 0.000 0.924 42 N HN 1.122 nan 8.380 nan 0.000 0.540 43 G N -1.545 107.221 108.800 -0.055 0.000 2.205 43 G HA2 -0.325 3.635 3.960 0.001 0.000 0.261 43 G HA3 -0.325 3.635 3.960 0.001 0.000 0.261 43 G C -0.132 174.754 174.900 -0.025 0.000 0.980 43 G CA 0.731 45.813 45.100 -0.029 0.000 0.632 43 G HN 0.464 nan 8.290 nan 0.000 0.533 44 E N 0.150 120.332 120.200 -0.030 0.000 2.202 44 E HA 0.436 4.787 4.350 0.001 0.000 0.272 44 E C 0.421 177.014 176.600 -0.010 0.000 0.951 44 E CA -0.973 55.415 56.400 -0.019 0.000 0.813 44 E CB 1.240 30.930 29.700 -0.018 0.000 1.151 44 E HN 0.408 nan 8.360 nan 0.000 0.398 45 R N 2.613 123.108 120.500 -0.008 0.000 2.449 45 R HA 0.141 4.482 4.340 0.001 0.000 0.296 45 R C 0.001 176.305 176.300 0.007 0.000 1.047 45 R CA -0.169 55.929 56.100 -0.004 0.000 1.018 45 R CB 0.040 30.335 30.300 -0.009 0.000 0.962 45 R HN 0.462 nan 8.270 nan 0.000 0.428 46 I N 4.432 125.012 120.570 0.017 0.000 2.556 46 I HA -0.007 4.164 4.170 0.001 0.000 0.284 46 I C 0.677 176.801 176.117 0.013 0.000 1.114 46 I CA 0.322 61.638 61.300 0.026 0.000 1.418 46 I CB 0.904 38.929 38.000 0.041 0.000 1.394 46 I HN 0.536 nan 8.210 nan 0.000 0.552 47 E N 6.034 126.240 120.200 0.011 0.000 2.373 47 E HA 0.165 4.516 4.350 0.001 0.000 0.263 47 E C -0.114 176.485 176.600 -0.002 0.000 1.073 47 E CA -0.588 55.815 56.400 0.005 0.000 0.894 47 E CB 0.521 30.224 29.700 0.004 0.000 1.008 47 E HN 0.394 nan 8.360 nan 0.000 0.420 48 K N -0.770 119.627 120.400 -0.006 0.000 3.160 48 K HA -0.171 4.150 4.320 0.001 0.000 0.280 48 K C -0.473 176.097 176.600 -0.050 0.000 1.154 48 K CA -0.010 56.263 56.287 -0.024 0.000 0.822 48 K CB -1.832 30.655 32.500 -0.022 0.000 1.239 48 K HN 0.241 nan 8.250 nan 0.000 0.489 49 V N 1.760 121.654 119.914 -0.033 0.000 2.694 49 V HA -0.082 4.038 4.120 0.001 0.000 0.306 49 V C 1.094 177.097 176.094 -0.151 0.000 1.054 49 V CA 0.749 63.011 62.300 -0.063 0.000 1.161 49 V CB 0.705 32.550 31.823 0.038 0.000 0.916 49 V HN 0.175 nan 8.190 nan 0.000 0.490 50 E N 3.306 123.253 120.200 -0.422 0.000 2.232 50 E HA 0.669 5.020 4.350 0.001 0.000 0.265 50 E C -1.058 175.126 176.600 -0.693 0.000 1.001 50 E CA -0.714 55.316 56.400 -0.618 0.000 0.870 50 E CB 1.744 30.996 29.700 -0.746 0.000 1.175 50 E HN 0.964 nan 8.360 nan 0.000 0.407 51 H N -2.395 116.393 119.070 -0.471 0.000 2.980 51 H HA 0.441 4.997 4.556 0.001 0.000 0.367 51 H C -0.710 174.572 175.328 -0.078 0.000 1.206 51 H CA -1.109 54.677 56.048 -0.437 0.000 1.126 51 H CB 0.765 29.838 29.762 -1.148 0.000 1.838 51 H HN 0.429 nan 8.280 nan 0.000 0.552 52 S N 0.406 116.232 115.700 0.211 0.000 2.608 52 S HA 0.145 4.616 4.470 0.001 0.000 0.261 52 S C -0.309 174.398 174.600 0.178 0.000 1.314 52 S CA -0.761 57.553 58.200 0.190 0.000 0.992 52 S CB 0.415 63.738 63.200 0.205 0.000 0.935 52 S HN 0.680 nan 8.310 nan 0.000 0.564 53 D N 0.789 121.254 120.400 0.109 0.000 2.304 53 D HA 0.191 4.832 4.640 0.001 0.000 0.250 53 D C 0.020 176.347 176.300 0.045 0.000 1.107 53 D CA -0.388 53.660 54.000 0.080 0.000 0.885 53 D CB 0.724 41.551 40.800 0.044 0.000 1.192 53 D HN 0.458 nan 8.370 nan 0.000 0.436 54 L N 2.162 123.409 121.223 0.039 0.000 2.628 54 L HA 0.010 4.351 4.340 0.001 0.000 0.274 54 L C 0.245 177.108 176.870 -0.013 0.000 1.209 54 L CA 1.075 55.925 54.840 0.015 0.000 0.930 54 L CB -0.012 42.054 42.059 0.013 0.000 1.183 54 L HN 0.281 nan 8.230 nan 0.000 0.492 55 S N 3.925 119.515 115.700 -0.184 0.000 2.794 55 S HA 0.899 5.370 4.470 0.001 0.000 0.299 55 S C -1.158 173.203 174.600 -0.398 0.000 1.179 55 S CA -0.404 57.586 58.200 -0.350 0.000 0.838 55 S CB 0.949 63.855 63.200 -0.490 0.000 1.206 55 S HN 0.524 nan 8.310 nan 0.000 0.523 56 F N -0.822 118.910 119.950 -0.363 0.000 2.668 56 F HA 0.794 5.322 4.527 0.001 0.000 0.309 56 F C -0.331 175.483 175.800 0.024 0.000 1.117 56 F CA -0.932 56.924 58.000 -0.240 0.000 0.951 56 F CB 0.864 39.637 39.000 -0.380 0.000 1.323 56 F HN 0.391 nan 8.300 nan 0.000 0.451 57 S N 0.491 116.379 115.700 0.314 0.000 2.686 57 S HA 0.317 4.788 4.470 0.001 0.000 0.270 57 S C 0.848 175.451 174.600 0.006 0.000 1.194 57 S CA -0.866 57.438 58.200 0.173 0.000 0.990 57 S CB 1.249 64.531 63.200 0.138 0.000 1.029 57 S HN 0.722 nan 8.310 nan 0.000 0.560 58 K N 0.917 121.254 120.400 -0.105 0.000 2.209 58 K HA -0.106 4.214 4.320 0.001 0.000 0.204 58 K C 0.830 177.170 176.600 -0.433 0.000 1.048 58 K CA 1.370 57.494 56.287 -0.273 0.000 0.940 58 K CB -0.169 32.218 32.500 -0.189 0.000 0.729 58 K HN 0.595 nan 8.250 nan 0.000 0.451 59 D N -1.419 118.840 120.400 -0.235 0.000 2.319 59 D HA -0.112 4.528 4.640 0.001 0.000 0.230 59 D C -0.269 176.008 176.300 -0.040 0.000 1.094 59 D CA -0.148 53.753 54.000 -0.164 0.000 0.856 59 D CB -0.499 40.280 40.800 -0.035 0.000 0.915 59 D HN 0.363 nan 8.370 nan 0.000 0.517 60 W N 0.072 121.335 121.300 -0.062 0.000 2.062 60 W HA -0.294 4.366 4.660 0.000 0.000 0.257 60 W C 0.383 176.670 176.519 -0.388 0.000 1.024 60 W CA 0.483 57.660 57.345 -0.280 0.000 0.471 60 W CB -2.398 26.860 29.460 -0.338 0.000 2.039 60 W HN 0.205 nan 8.180 nan 0.000 1.321 61 S N 0.612 116.293 115.700 -0.032 0.000 2.580 61 S HA 0.608 5.079 4.470 0.001 0.000 0.274 61 S C -0.216 174.215 174.600 -0.282 0.000 1.329 61 S CA -0.653 57.477 58.200 -0.117 0.000 1.036 61 S CB 0.867 64.067 63.200 -0.000 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.645 121.368 119.950 -0.377 0.000 2.370 62 F HA 0.563 5.090 4.527 0.001 0.000 0.324 62 F C 0.225 175.652 175.800 -0.622 0.000 1.116 62 F CA -0.624 57.026 58.000 -0.583 0.000 1.123 62 F CB 0.803 39.243 39.000 -0.934 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.405 119.858 120.300 -0.061 0.000 2.534 63 Y HA 0.846 5.396 4.550 0.001 0.000 0.345 63 Y C -1.985 174.053 175.900 0.230 0.000 1.031 63 Y CA -1.826 56.299 58.100 0.041 0.000 1.022 63 Y CB 1.222 39.693 38.460 0.018 0.000 1.292 63 Y HN 0.462 nan 8.280 nan 0.000 0.459 64 L N 3.498 125.000 121.223 0.464 0.000 2.472 64 L HA 0.498 4.838 4.340 0.001 0.000 0.260 64 L C -1.674 175.494 176.870 0.498 0.000 0.963 64 L CA -1.078 54.008 54.840 0.410 0.000 0.829 64 L CB 2.587 44.864 42.059 0.362 0.000 1.348 64 L HN 0.733 nan 8.230 nan 0.000 0.408 65 L N 2.428 123.933 121.223 0.471 0.000 2.287 65 L HA 0.532 4.873 4.340 0.001 0.000 0.287 65 L C -1.289 175.805 176.870 0.373 0.000 1.022 65 L CA 0.057 55.196 54.840 0.499 0.000 0.814 65 L CB 0.840 43.141 42.059 0.403 0.000 1.217 65 L HN 0.248 nan 8.230 nan 0.000 0.420 66 Y N 5.471 125.948 120.300 0.296 0.000 2.361 66 Y HA 0.619 5.170 4.550 0.002 0.000 0.332 66 Y C -0.564 175.455 175.900 0.199 0.000 1.101 66 Y CA -0.224 57.998 58.100 0.202 0.000 1.137 66 Y CB 1.375 39.882 38.460 0.078 0.000 1.207 66 Y HN 0.586 nan 8.280 nan 0.000 0.463 67 Y N -1.035 119.343 120.300 0.130 0.000 2.581 67 Y HA 0.765 5.315 4.550 0.000 0.000 0.337 67 Y C -0.999 174.954 175.900 0.089 0.000 1.108 67 Y CA -1.329 56.805 58.100 0.056 0.000 1.033 67 Y CB 1.749 40.236 38.460 0.046 0.000 1.318 67 Y HN 0.534 nan 8.280 nan 0.000 0.459 68 T N 1.065 115.721 114.554 0.171 0.000 2.932 68 T HA 0.278 4.629 4.350 0.001 0.000 0.318 68 T C -1.464 173.220 174.700 -0.027 0.000 1.265 68 T CA -0.723 61.416 62.100 0.065 0.000 1.036 68 T CB 1.493 70.332 68.868 -0.048 0.000 1.209 68 T HN 0.801 nan 8.240 nan 0.000 0.484 69 E N 2.310 122.364 120.200 -0.244 0.000 2.413 69 E HA 0.430 4.780 4.350 0.001 0.000 0.263 69 E C -0.593 175.928 176.600 -0.131 0.000 1.015 69 E CA 0.277 56.352 56.400 -0.542 0.000 0.916 69 E CB 0.480 29.886 29.700 -0.489 0.000 0.947 69 E HN 0.513 nan 8.360 nan 0.000 0.440 70 F N -1.455 118.248 119.950 -0.412 0.000 2.665 70 F HA 0.390 4.918 4.527 0.001 0.000 0.308 70 F C -1.203 174.450 175.800 -0.245 0.000 1.112 70 F CA -0.968 56.847 58.000 -0.308 0.000 0.972 70 F CB 1.583 40.299 39.000 -0.474 0.000 1.295 70 F HN 0.031 nan 8.300 nan 0.000 0.440 71 T N 4.306 118.616 114.554 -0.407 0.000 2.893 71 T HA 0.393 4.743 4.350 0.001 0.000 0.324 71 T C -2.688 171.768 174.700 -0.407 0.000 1.082 71 T CA -1.233 60.593 62.100 -0.455 0.000 0.983 71 T CB 1.006 69.760 68.868 -0.190 0.000 1.005 71 T HN 0.402 nan 8.240 nan 0.000 0.475 72 P HA 0.311 nan 4.420 nan 0.000 0.274 72 P C -0.118 177.210 177.300 0.047 0.000 1.231 72 P CA -0.242 62.773 63.100 -0.142 0.000 0.790 72 P CB 0.766 32.440 31.700 -0.043 0.000 0.951 73 T N -2.743 111.921 114.554 0.183 0.000 2.858 73 T HA 0.267 4.618 4.350 0.001 0.000 0.285 73 T C 0.895 175.683 174.700 0.147 0.000 1.052 73 T CA -0.572 61.602 62.100 0.123 0.000 1.009 73 T CB 1.430 70.358 68.868 0.100 0.000 1.241 73 T HN 0.310 nan 8.240 nan 0.000 0.542 74 E N 0.225 120.481 120.200 0.093 0.000 2.152 74 E HA -0.048 4.303 4.350 0.001 0.000 0.192 74 E C 1.617 178.265 176.600 0.080 0.000 0.983 74 E CA 1.071 57.517 56.400 0.077 0.000 0.818 74 E CB 0.025 29.753 29.700 0.046 0.000 0.758 74 E HN 0.607 nan 8.360 nan 0.000 0.467 75 K N 0.260 120.705 120.400 0.076 0.000 2.166 75 K HA 0.010 4.331 4.320 0.001 0.000 0.201 75 K C 0.292 176.925 176.600 0.054 0.000 1.052 75 K CA 0.229 56.548 56.287 0.053 0.000 0.969 75 K CB 0.215 32.737 32.500 0.036 0.000 0.761 75 K HN -0.001 nan 8.250 nan 0.000 0.459 76 D N 2.407 122.858 120.400 0.086 0.000 2.390 76 D HA 0.048 4.688 4.640 0.001 0.000 0.249 76 D C -0.107 176.214 176.300 0.035 0.000 1.144 76 D CA 0.518 54.525 54.000 0.013 0.000 0.880 76 D CB 0.953 41.782 40.800 0.049 0.000 1.182 76 D HN -0.004 nan 8.370 nan 0.000 0.451 77 E N 1.772 121.907 120.200 -0.108 0.000 2.191 77 E HA 0.307 4.657 4.350 0.001 0.000 0.278 77 E C -0.677 175.808 176.600 -0.193 0.000 0.972 77 E CA -0.535 55.863 56.400 -0.003 0.000 0.804 77 E CB 1.318 31.025 29.700 0.011 0.000 1.110 77 E HN 0.345 nan 8.360 nan 0.000 0.394 78 Y N -0.079 120.386 120.300 0.275 0.000 2.524 78 Y HA 0.672 5.222 4.550 0.001 0.000 0.344 78 Y C 0.230 176.234 175.900 0.175 0.000 1.012 78 Y CA -0.742 57.471 58.100 0.188 0.000 1.068 78 Y CB 2.234 40.766 38.460 0.119 0.000 1.249 78 Y HN 0.577 nan 8.280 nan 0.000 0.468 79 A N 0.404 123.364 122.820 0.233 0.000 2.602 79 A HA 0.697 5.017 4.320 0.001 0.000 0.290 79 A C -1.877 175.754 177.584 0.078 0.000 1.114 79 A CA -0.745 51.384 52.037 0.152 0.000 0.683 79 A CB 1.140 20.198 19.000 0.097 0.000 1.281 79 A HN 0.840 nan 8.150 nan 0.000 0.416 80 c N 0.491 119.122 118.600 0.051 0.000 2.455 80 c HA 0.872 5.442 4.570 0.001 0.000 0.320 80 c C -0.100 173.976 174.090 -0.022 0.000 1.226 80 c CA -0.467 55.858 56.329 -0.006 0.000 1.569 80 c CB 0.748 43.254 42.510 -0.006 0.000 2.200 80 c HN 0.936 nan 8.230 nan 0.000 0.491 81 R N 4.437 124.900 120.500 -0.061 0.000 2.480 81 R HA 0.794 5.135 4.340 0.001 0.000 0.306 81 R C -1.923 174.310 176.300 -0.113 0.000 0.958 81 R CA -0.351 55.710 56.100 -0.065 0.000 0.861 81 R CB 1.533 31.801 30.300 -0.052 0.000 1.171 81 R HN 0.639 nan 8.270 nan 0.000 0.445 82 V N 4.381 124.233 119.914 -0.102 0.000 2.588 82 V HA 0.407 4.527 4.120 0.001 0.000 0.304 82 V C -0.755 175.280 176.094 -0.098 0.000 1.042 82 V CA -0.919 61.297 62.300 -0.140 0.000 0.877 82 V CB 1.861 33.595 31.823 -0.148 0.000 0.996 82 V HN 0.759 nan 8.190 nan 0.000 0.425 83 N N 2.457 121.095 118.700 -0.102 0.000 2.292 83 N HA 0.580 5.321 4.740 0.001 0.000 0.303 83 N C -1.321 174.181 175.510 -0.014 0.000 1.140 83 N CA -0.433 52.586 53.050 -0.051 0.000 0.788 83 N CB 1.970 40.425 38.487 -0.053 0.000 1.361 83 N HN 0.906 nan 8.380 nan 0.000 0.489 84 H N 0.998 120.005 119.070 -0.106 0.000 3.014 84 H HA 0.159 4.716 4.556 0.001 0.000 0.337 84 H C -0.077 175.225 175.328 -0.043 0.000 1.320 84 H CA -0.477 55.512 56.048 -0.099 0.000 1.128 84 H CB 1.520 31.210 29.762 -0.120 0.000 1.862 84 H HN 0.263 nan 8.280 nan 0.000 0.536 85 V N 2.637 122.249 119.914 -0.504 0.000 2.568 85 V HA -0.211 3.910 4.120 0.001 0.000 0.253 85 V C 2.115 178.181 176.094 -0.046 0.000 1.072 85 V CA 3.065 65.219 62.300 -0.242 0.000 1.084 85 V CB -0.685 30.980 31.823 -0.262 0.000 0.676 85 V HN 0.896 nan 8.190 nan 0.000 0.469 86 T N -1.866 112.766 114.554 0.129 0.000 3.072 86 T HA 0.112 4.463 4.350 0.001 0.000 0.266 86 T C 0.572 175.340 174.700 0.113 0.000 1.127 86 T CA 0.387 62.596 62.100 0.183 0.000 1.107 86 T CB -0.436 68.609 68.868 0.294 0.000 0.910 86 T HN 0.389 nan 8.240 nan 0.000 0.513 87 L N 1.460 122.738 121.223 0.092 0.000 2.307 87 L HA 0.419 4.760 4.340 0.001 0.000 0.284 87 L C 1.233 178.117 176.870 0.023 0.000 1.023 87 L CA -0.820 54.051 54.840 0.051 0.000 0.810 87 L CB 1.880 43.966 42.059 0.044 0.000 1.231 87 L HN 0.017 nan 8.230 nan 0.000 0.423 88 S N 1.286 116.997 115.700 0.017 0.000 2.368 88 S HA -0.097 4.373 4.470 0.001 0.000 0.225 88 S C 0.372 174.973 174.600 0.000 0.000 1.030 88 S CA 1.064 59.269 58.200 0.007 0.000 0.999 88 S CB -0.124 63.080 63.200 0.008 0.000 0.844 88 S HN 0.665 nan 8.310 nan 0.000 0.459 89 Q N 0.401 120.202 119.800 0.001 0.000 2.423 89 Q HA 0.481 4.822 4.340 0.001 0.000 0.278 89 Q C -3.134 172.861 176.000 -0.008 0.000 1.097 89 Q CA -2.587 53.214 55.803 -0.004 0.000 0.809 89 Q CB 1.048 29.785 28.738 -0.002 0.000 1.391 89 Q HN -0.002 nan 8.270 nan 0.000 0.428 90 P HA -0.043 nan 4.420 nan 0.000 0.266 90 P C -1.029 176.261 177.300 -0.018 0.000 1.195 90 P CA 0.087 63.173 63.100 -0.023 0.000 0.768 90 P CB 0.515 32.196 31.700 -0.030 0.000 0.838 91 K N 3.224 123.611 120.400 -0.022 0.000 2.185 91 K HA 0.457 4.778 4.320 0.001 0.000 0.269 91 K C -0.704 175.888 176.600 -0.013 0.000 0.987 91 K CA -0.561 55.719 56.287 -0.013 0.000 0.865 91 K CB 0.461 32.954 32.500 -0.011 0.000 1.090 91 K HN 0.406 nan 8.250 nan 0.000 0.450 92 I N 4.421 124.992 120.570 0.001 0.000 2.378 92 I HA 0.237 4.408 4.170 0.001 0.000 0.291 92 I C -0.838 175.295 176.117 0.028 0.000 0.992 92 I CA -1.082 60.224 61.300 0.009 0.000 1.154 92 I CB 1.949 39.955 38.000 0.010 0.000 1.315 92 I HN 0.247 nan 8.210 nan 0.000 0.448 93 V N 6.855 126.794 119.914 0.043 0.000 2.409 93 V HA 0.322 4.442 4.120 0.001 0.000 0.291 93 V C 0.058 176.215 176.094 0.105 0.000 1.020 93 V CA -0.925 61.417 62.300 0.071 0.000 0.848 93 V CB 1.639 33.509 31.823 0.079 0.000 0.990 93 V HN 0.625 nan 8.190 nan 0.000 0.430 94 K N 3.095 123.561 120.400 0.111 0.000 2.218 94 K HA 0.208 4.528 4.320 0.001 0.000 0.276 94 K C -0.586 176.153 176.600 0.232 0.000 1.022 94 K CA -0.505 55.873 56.287 0.152 0.000 0.946 94 K CB 1.263 33.825 32.500 0.104 0.000 1.000 94 K HN 0.670 nan 8.250 nan 0.000 0.468 95 W N 3.911 125.271 121.300 0.099 0.000 2.303 95 W HA 0.042 4.703 4.660 0.002 0.000 0.318 95 W C -0.511 176.080 176.519 0.121 0.000 1.362 95 W CA -0.045 57.369 57.345 0.114 0.000 1.234 95 W CB 0.360 29.896 29.460 0.126 0.000 1.248 95 W HN 0.432 nan 8.180 nan 0.000 0.546 96 D N 5.575 125.771 120.400 -0.340 0.000 2.549 96 D HA 0.185 4.826 4.640 0.001 0.000 0.251 96 D C 1.242 177.169 176.300 -0.622 0.000 1.153 96 D CA -0.616 53.120 54.000 -0.440 0.000 0.861 96 D CB 1.239 41.950 40.800 -0.148 0.000 1.207 96 D HN 0.628 nan 8.370 nan 0.000 0.543 97 R N 2.039 122.033 120.500 -0.843 0.000 2.303 97 R HA -0.058 4.283 4.340 0.001 0.000 0.225 97 R C -0.439 175.787 176.300 -0.122 0.000 1.114 97 R CA 0.772 56.561 56.100 -0.518 0.000 1.007 97 R CB -0.053 29.982 30.300 -0.443 0.000 0.861 97 R HN 0.212 nan 8.270 nan 0.000 0.471 98 D N 0.252 120.581 120.400 -0.118 0.000 2.491 98 D HA 0.211 4.852 4.640 0.001 0.000 0.228 98 D C 0.259 176.557 176.300 -0.004 0.000 1.183 98 D CA 0.291 54.270 54.000 -0.034 0.000 0.827 98 D CB 0.372 41.148 40.800 -0.040 0.000 0.989 98 D HN 0.148 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.337 55.300 0.061 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411