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 3dxa_1_L 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 0.000 176.117 176.117 -0.001 0.000 1.063 1 I CA 0.000 61.323 61.300 0.039 0.000 1.566 1 I CB 0.000 38.006 38.000 0.010 0.000 1.214 2 Q N 5.968 125.811 119.800 0.072 0.000 3.782 2 Q HA 0.304 4.644 4.340 -0.000 0.000 0.173 2 Q C -1.238 174.887 176.000 0.208 0.000 0.841 2 Q CA -0.440 55.469 55.803 0.175 0.000 0.810 2 Q CB 1.428 30.246 28.738 0.134 0.000 1.481 2 Q HN 0.607 nan 8.270 nan 0.000 0.465 3 R N 0.417 121.077 120.500 0.266 0.000 2.459 3 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 3 R C 0.093 176.559 176.300 0.276 0.000 1.050 3 R CA -0.255 55.984 56.100 0.232 0.000 1.055 3 R CB 1.574 31.997 30.300 0.204 0.000 1.045 3 R HN 0.161 nan 8.270 nan 0.000 0.495 4 T N 3.161 117.831 114.554 0.193 0.000 2.909 4 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 4 T C -2.172 172.576 174.700 0.080 0.000 1.002 4 T CA -1.863 60.327 62.100 0.151 0.000 1.074 4 T CB 1.128 70.070 68.868 0.123 0.000 0.984 4 T HN 0.390 nan 8.240 nan 0.000 0.495 5 P HA 0.395 nan 4.420 nan 0.000 0.276 5 P C -1.173 176.120 177.300 -0.012 0.000 1.252 5 P CA -0.604 62.462 63.100 -0.057 0.000 0.802 5 P CB 0.871 32.328 31.700 -0.404 0.000 1.035 6 K N 1.055 121.466 120.400 0.019 0.000 2.259 6 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 6 K C -0.448 176.161 176.600 0.016 0.000 0.936 6 K CA -0.707 55.599 56.287 0.032 0.000 0.810 6 K CB 1.567 34.109 32.500 0.070 0.000 1.143 6 K HN 0.400 nan 8.250 nan 0.000 0.427 7 I N 2.126 122.723 120.570 0.045 0.000 2.545 7 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 7 I C -0.802 175.407 176.117 0.153 0.000 1.040 7 I CA -0.704 60.637 61.300 0.069 0.000 1.068 7 I CB 2.137 40.152 38.000 0.025 0.000 1.251 7 I HN 0.393 nan 8.210 nan 0.000 0.424 8 Q N 5.204 125.160 119.800 0.259 0.000 2.323 8 Q HA 0.668 5.007 4.340 -0.000 0.000 0.271 8 Q C -1.485 174.790 176.000 0.458 0.000 1.048 8 Q CA -0.896 55.113 55.803 0.344 0.000 0.792 8 Q CB 3.540 32.493 28.738 0.359 0.000 1.280 8 Q HN 0.377 nan 8.270 nan 0.000 0.441 9 V N 3.132 123.305 119.914 0.432 0.000 2.487 9 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 9 V C -0.978 175.478 176.094 0.604 0.000 1.028 9 V CA -0.725 61.795 62.300 0.367 0.000 0.860 9 V CB 0.492 32.480 31.823 0.275 0.000 0.991 9 V HN 0.808 nan 8.190 nan 0.000 0.427 10 Y N 1.438 121.934 120.300 0.325 0.000 2.779 10 Y HA 0.752 5.302 4.550 -0.000 0.000 0.340 10 Y C -0.416 175.640 175.900 0.259 0.000 1.252 10 Y CA -1.154 57.198 58.100 0.420 0.000 1.072 10 Y CB 1.054 39.666 38.460 0.253 0.000 1.343 10 Y HN 0.537 nan 8.280 nan 0.000 0.450 11 S N 0.696 116.699 115.700 0.505 0.000 2.565 11 S HA 0.454 4.924 4.470 -0.000 0.000 0.290 11 S C 0.630 175.397 174.600 0.278 0.000 1.150 11 S CA -0.622 57.763 58.200 0.307 0.000 1.058 11 S CB 2.292 65.757 63.200 0.442 0.000 1.032 11 S HN 0.998 nan 8.310 nan 0.000 0.510 12 R N 0.979 121.544 120.500 0.109 0.000 2.080 12 R HA -0.089 4.251 4.340 -0.000 0.000 0.236 12 R C 0.067 176.244 176.300 -0.205 0.000 1.137 12 R CA 1.361 57.386 56.100 -0.125 0.000 0.943 12 R CB -0.211 29.840 30.300 -0.414 0.000 0.846 12 R HN 0.787 nan 8.270 nan 0.000 0.431 13 H N 0.131 119.305 119.070 0.173 0.000 2.472 13 H HA 0.335 4.891 4.556 -0.000 0.000 0.338 13 H C -2.277 173.152 175.328 0.168 0.000 1.133 13 H CA -3.122 53.007 56.048 0.136 0.000 1.216 13 H CB 1.106 30.932 29.762 0.106 0.000 1.497 13 H HN 0.129 nan 8.280 nan 0.000 0.500 14 P HA 0.058 nan 4.420 nan 0.000 0.266 14 P C -0.507 176.922 177.300 0.215 0.000 1.195 14 P CA -0.018 63.214 63.100 0.220 0.000 0.768 14 P CB 0.511 32.300 31.700 0.150 0.000 0.838 15 A N 2.776 125.747 122.820 0.252 0.000 2.310 15 A HA 0.534 4.854 4.320 -0.000 0.000 0.299 15 A C 0.422 178.093 177.584 0.145 0.000 1.147 15 A CA -0.232 51.931 52.037 0.211 0.000 0.818 15 A CB 0.171 19.381 19.000 0.350 0.000 1.096 15 A HN 0.658 nan 8.150 nan 0.000 0.495 16 E N 1.524 121.779 120.200 0.091 0.000 2.469 16 E HA 0.412 4.761 4.350 -0.000 0.000 0.237 16 E C -1.087 175.535 176.600 0.037 0.000 0.840 16 E CA -1.111 55.334 56.400 0.076 0.000 0.894 16 E CB 0.677 30.411 29.700 0.056 0.000 1.681 16 E HN 0.421 nan 8.360 nan 0.000 0.401 17 N N 0.072 118.791 118.700 0.032 0.000 2.420 17 N HA 0.284 5.024 4.740 -0.000 0.000 0.249 17 N C 0.019 175.523 175.510 -0.009 0.000 1.033 17 N CA 0.640 53.706 53.050 0.027 0.000 0.944 17 N CB 1.080 39.597 38.487 0.049 0.000 1.113 17 N HN 0.879 nan 8.380 nan 0.000 0.502 18 G N 1.410 110.178 108.800 -0.053 0.000 2.221 18 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 18 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 18 G C 0.526 175.385 174.900 -0.069 0.000 1.041 18 G CA 0.237 45.295 45.100 -0.070 0.000 0.807 18 G HN 0.406 nan 8.290 nan 0.000 0.502 19 K N -0.172 120.181 120.400 -0.078 0.000 2.679 19 K HA 0.514 4.833 4.320 -0.000 0.000 0.280 19 K C 1.430 177.937 176.600 -0.154 0.000 1.040 19 K CA 0.024 56.263 56.287 -0.080 0.000 1.002 19 K CB -0.192 32.284 32.500 -0.041 0.000 1.276 19 K HN 0.126 nan 8.250 nan 0.000 0.492 20 S N -0.175 115.452 115.700 -0.121 0.000 2.554 20 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 20 S C 0.325 174.833 174.600 -0.154 0.000 0.980 20 S CA -0.234 57.907 58.200 -0.099 0.000 0.939 20 S CB -0.069 63.123 63.200 -0.014 0.000 0.832 20 S HN 0.364 nan 8.310 nan 0.000 0.486 21 N N -0.104 118.435 118.700 -0.268 0.000 2.725 21 N HA 0.493 5.233 4.740 -0.000 0.000 0.312 21 N C -1.384 174.088 175.510 -0.064 0.000 1.295 21 N CA -0.296 52.683 53.050 -0.117 0.000 0.914 21 N CB 0.680 39.023 38.487 -0.240 0.000 1.177 21 N HN 0.098 nan 8.380 nan 0.000 0.601 22 F N 0.436 120.472 119.950 0.143 0.000 2.522 22 F HA 0.499 5.026 4.527 -0.000 0.000 0.324 22 F C -0.074 175.813 175.800 0.146 0.000 1.077 22 F CA -0.822 57.265 58.000 0.144 0.000 0.944 22 F CB 1.516 40.523 39.000 0.012 0.000 1.175 22 F HN 0.139 nan 8.300 nan 0.000 0.468 23 L N 4.038 125.301 121.223 0.067 0.000 2.381 23 L HA 0.590 4.929 4.340 -0.000 0.000 0.274 23 L C -1.416 175.306 176.870 -0.248 0.000 0.988 23 L CA -0.576 54.031 54.840 -0.387 0.000 0.824 23 L CB 1.247 42.626 42.059 -1.133 0.000 1.263 23 L HN 0.483 nan 8.230 nan 0.000 0.410 24 N N 3.143 121.609 118.700 -0.391 0.000 2.319 24 N HA 0.543 5.283 4.740 -0.000 0.000 0.305 24 N C -1.478 173.816 175.510 -0.359 0.000 1.103 24 N CA -0.295 52.518 53.050 -0.394 0.000 0.815 24 N CB 2.096 40.118 38.487 -0.776 0.000 1.288 24 N HN 0.648 nan 8.380 nan 0.000 0.493 25 c N 2.805 121.363 118.600 -0.069 0.000 2.455 25 c HA 0.370 4.940 4.570 -0.000 0.000 0.321 25 c C -1.089 173.148 174.090 0.246 0.000 1.102 25 c CA -0.775 55.588 56.329 0.058 0.000 1.413 25 c CB -1.424 41.090 42.510 0.007 0.000 1.952 25 c HN 0.695 nan 8.230 nan 0.000 0.428 26 Y N 6.966 127.404 120.300 0.230 0.000 2.454 26 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 26 Y C 0.143 176.188 175.900 0.241 0.000 0.970 26 Y CA -0.397 57.885 58.100 0.304 0.000 1.204 26 Y CB 0.806 39.506 38.460 0.400 0.000 1.122 26 Y HN 0.643 nan 8.280 nan 0.000 0.514 27 V N 3.830 123.663 119.914 -0.135 0.000 2.539 27 V HA 0.921 5.041 4.120 -0.000 0.000 0.292 27 V C -0.424 175.537 176.094 -0.221 0.000 1.045 27 V CA 0.091 62.270 62.300 -0.202 0.000 0.945 27 V CB 1.020 32.683 31.823 -0.266 0.000 0.993 27 V HN 0.888 nan 8.190 nan 0.000 0.464 28 S N 1.617 117.297 115.700 -0.033 0.000 2.588 28 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 28 S C 0.433 175.211 174.600 0.297 0.000 1.157 28 S CA 0.004 58.275 58.200 0.119 0.000 0.824 28 S CB 1.056 64.153 63.200 -0.173 0.000 1.126 28 S HN 2.721 nan 8.310 nan 0.000 0.464 29 G N 0.691 109.630 108.800 0.233 0.000 2.246 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.273 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.273 29 G C -0.320 174.720 174.900 0.233 0.000 1.055 29 G CA 0.677 45.880 45.100 0.171 0.000 0.851 29 G HN 1.821 nan 8.290 nan 0.000 0.500 30 F N -1.760 118.256 119.950 0.110 0.000 2.611 30 F HA 0.925 5.452 4.527 -0.000 0.000 0.324 30 F C -0.288 175.692 175.800 0.301 0.000 1.061 30 F CA -1.706 56.334 58.000 0.066 0.000 0.954 30 F CB 1.870 40.739 39.000 -0.219 0.000 1.301 30 F HN 0.290 nan 8.300 nan 0.000 0.482 31 H N 0.680 119.930 119.070 0.300 0.000 3.153 31 H HA 0.323 4.879 4.556 -0.000 0.000 0.323 31 H C -3.262 172.327 175.328 0.435 0.000 1.096 31 H CA -1.394 54.867 56.048 0.355 0.000 1.385 31 H CB 2.819 32.721 29.762 0.232 0.000 2.027 31 H HN 0.438 nan 8.280 nan 0.000 0.499 32 P HA 0.061 nan 4.420 nan 0.000 0.286 32 P C 0.705 177.946 177.300 -0.098 0.000 1.293 32 P CA 0.075 63.066 63.100 -0.182 0.000 0.770 32 P CB 0.631 32.285 31.700 -0.077 0.000 1.206 33 S N -2.582 112.759 115.700 -0.597 0.000 2.527 33 S HA -0.004 4.466 4.470 -0.000 0.000 0.222 33 S C 0.210 174.731 174.600 -0.131 0.000 0.985 33 S CA 0.218 57.965 58.200 -0.755 0.000 0.921 33 S CB -1.056 61.316 63.200 -1.381 0.000 0.772 33 S HN 0.239 nan 8.310 nan 0.000 0.529 34 D N 2.003 122.375 120.400 -0.047 0.000 2.367 34 D HA 0.450 5.090 4.640 -0.000 0.000 0.255 34 D C -0.690 175.668 176.300 0.096 0.000 1.300 34 D CA 0.191 54.185 54.000 -0.010 0.000 0.959 34 D CB 0.291 41.057 40.800 -0.057 0.000 1.064 34 D HN 0.337 nan 8.370 nan 0.000 0.509 35 I N 0.912 121.517 120.570 0.059 0.000 2.740 35 I HA 0.306 4.476 4.170 -0.000 0.000 0.303 35 I C -0.815 175.256 176.117 -0.076 0.000 1.044 35 I CA -0.778 60.518 61.300 -0.008 0.000 1.064 35 I CB 2.084 39.974 38.000 -0.183 0.000 1.249 35 I HN 0.089 nan 8.210 nan 0.000 0.433 36 E N 5.780 125.904 120.200 -0.126 0.000 2.325 36 E HA 0.485 4.835 4.350 -0.000 0.000 0.248 36 E C -1.957 174.506 176.600 -0.229 0.000 0.912 36 E CA -0.459 55.858 56.400 -0.138 0.000 0.782 36 E CB 1.379 31.027 29.700 -0.087 0.000 1.264 36 E HN 0.439 nan 8.360 nan 0.000 0.417 37 V N 4.061 123.751 119.914 -0.373 0.000 2.435 37 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 37 V C -0.263 175.619 176.094 -0.354 0.000 1.030 37 V CA -0.649 61.330 62.300 -0.535 0.000 0.881 37 V CB 1.818 32.914 31.823 -1.212 0.000 0.983 37 V HN 0.646 nan 8.190 nan 0.000 0.445 38 D N 3.688 123.953 120.400 -0.226 0.000 2.863 38 D HA 0.449 5.088 4.640 -0.000 0.000 0.245 38 D C -0.849 175.395 176.300 -0.094 0.000 1.211 38 D CA -0.332 53.600 54.000 -0.113 0.000 0.888 38 D CB 2.657 43.413 40.800 -0.072 0.000 1.483 38 D HN 0.328 nan 8.370 nan 0.000 0.533 39 L N 3.024 124.214 121.223 -0.056 0.000 2.290 39 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 39 L C 0.172 177.029 176.870 -0.022 0.000 1.078 39 L CA -0.332 54.481 54.840 -0.046 0.000 0.815 39 L CB 0.744 42.769 42.059 -0.057 0.000 1.162 39 L HN 0.168 nan 8.230 nan 0.000 0.435 40 L N 3.821 125.038 121.223 -0.010 0.000 2.352 40 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 40 L C -0.180 176.665 176.870 -0.041 0.000 1.034 40 L CA -0.780 54.048 54.840 -0.020 0.000 0.806 40 L CB 1.713 43.756 42.059 -0.027 0.000 1.244 40 L HN 0.514 nan 8.230 nan 0.000 0.447 41 K N 1.819 122.151 120.400 -0.113 0.000 2.613 41 K HA 0.257 4.577 4.320 -0.000 0.000 0.248 41 K C -0.354 176.114 176.600 -0.219 0.000 0.959 41 K CA -0.468 55.650 56.287 -0.282 0.000 0.855 41 K CB 0.688 33.061 32.500 -0.212 0.000 1.143 41 K HN 0.635 nan 8.250 nan 0.000 0.437 42 N N 3.047 121.599 118.700 -0.248 0.000 2.693 42 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 42 N C 0.532 175.992 175.510 -0.082 0.000 1.119 42 N CA 1.612 54.578 53.050 -0.141 0.000 0.717 42 N CB -0.722 37.690 38.487 -0.124 0.000 1.071 42 N HN 1.098 nan 8.380 nan 0.000 0.555 43 G N -1.168 107.588 108.800 -0.074 0.000 2.493 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 43 G C 0.148 175.021 174.900 -0.045 0.000 1.109 43 G CA 0.363 45.435 45.100 -0.047 0.000 0.689 43 G HN 0.340 nan 8.290 nan 0.000 0.516 44 E N 0.327 120.496 120.200 -0.052 0.000 3.196 44 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 44 E C 1.587 178.164 176.600 -0.038 0.000 1.430 44 E CA -0.380 55.996 56.400 -0.040 0.000 1.176 44 E CB 0.199 29.877 29.700 -0.036 0.000 1.228 44 E HN 0.367 nan 8.360 nan 0.000 0.730 45 R N 0.212 120.695 120.500 -0.027 0.000 2.276 45 R HA 0.146 4.486 4.340 -0.000 0.000 0.196 45 R C 0.370 176.661 176.300 -0.015 0.000 0.961 45 R CA -0.069 56.018 56.100 -0.021 0.000 1.024 45 R CB -0.726 29.564 30.300 -0.015 0.000 0.940 45 R HN 0.478 nan 8.270 nan 0.000 0.480 46 I N 1.004 121.568 120.570 -0.011 0.000 2.857 46 I HA -0.296 3.874 4.170 -0.000 0.000 0.180 46 I C 0.020 176.136 176.117 -0.001 0.000 0.909 46 I CA 0.773 62.074 61.300 0.002 0.000 2.666 46 I CB 0.111 38.125 38.000 0.025 0.000 0.664 46 I HN 0.146 nan 8.210 nan 0.000 0.357 47 E N 5.898 126.098 120.200 -0.001 0.000 2.373 47 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 47 E C -0.170 176.428 176.600 -0.004 0.000 1.073 47 E CA -0.740 55.659 56.400 -0.002 0.000 0.894 47 E CB 0.544 30.242 29.700 -0.003 0.000 1.008 47 E HN 0.561 nan 8.360 nan 0.000 0.420 48 K N 0.393 120.793 120.400 -0.001 0.000 3.974 48 K HA -0.129 4.191 4.320 -0.000 0.000 0.280 48 K C -1.250 175.334 176.600 -0.027 0.000 0.949 48 K CA 0.373 56.654 56.287 -0.010 0.000 0.817 48 K CB -2.413 30.078 32.500 -0.015 0.000 1.535 48 K HN 0.239 nan 8.250 nan 0.000 0.444 49 V N 1.374 121.280 119.914 -0.014 0.000 2.432 49 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 49 V C 1.198 177.220 176.094 -0.119 0.000 1.043 49 V CA -0.606 61.667 62.300 -0.044 0.000 0.925 49 V CB 1.280 33.116 31.823 0.022 0.000 0.985 49 V HN 0.311 nan 8.190 nan 0.000 0.466 50 E N 3.410 123.432 120.200 -0.297 0.000 2.398 50 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 50 E C -0.585 175.567 176.600 -0.746 0.000 1.046 50 E CA -0.025 56.043 56.400 -0.553 0.000 0.908 50 E CB 0.553 29.817 29.700 -0.728 0.000 0.963 50 E HN 0.937 nan 8.360 nan 0.000 0.431 51 H N -1.563 117.100 119.070 -0.679 0.000 2.865 51 H HA 0.438 4.994 4.556 -0.000 0.000 0.372 51 H C -0.555 174.582 175.328 -0.318 0.000 1.173 51 H CA -1.014 54.585 56.048 -0.749 0.000 1.147 51 H CB 0.959 29.892 29.762 -1.380 0.000 1.805 51 H HN 0.396 nan 8.280 nan 0.000 0.553 52 S N 0.979 116.728 115.700 0.081 0.000 2.641 52 S HA 0.182 4.652 4.470 -0.000 0.000 0.261 52 S C -0.187 174.509 174.600 0.160 0.000 1.257 52 S CA -0.723 57.593 58.200 0.194 0.000 0.983 52 S CB 0.427 63.779 63.200 0.253 0.000 0.990 52 S HN 0.714 nan 8.310 nan 0.000 0.572 53 D N 0.374 120.838 120.400 0.106 0.000 2.362 53 D HA 0.289 4.929 4.640 -0.000 0.000 0.242 53 D C -0.168 176.168 176.300 0.060 0.000 1.132 53 D CA -0.272 53.775 54.000 0.078 0.000 0.907 53 D CB 0.487 41.311 40.800 0.041 0.000 1.195 53 D HN 0.411 nan 8.370 nan 0.000 0.429 54 L N 1.123 122.380 121.223 0.056 0.000 2.349 54 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 54 L C 0.035 176.893 176.870 -0.019 0.000 1.115 54 L CA 0.589 55.456 54.840 0.044 0.000 0.820 54 L CB 0.964 43.078 42.059 0.090 0.000 1.135 54 L HN 0.324 nan 8.230 nan 0.000 0.445 55 S N 3.288 118.898 115.700 -0.149 0.000 2.752 55 S HA 0.863 5.333 4.470 -0.000 0.000 0.284 55 S C -1.390 173.055 174.600 -0.258 0.000 1.189 55 S CA -0.290 57.732 58.200 -0.296 0.000 0.835 55 S CB 0.790 63.710 63.200 -0.466 0.000 1.192 55 S HN 0.647 nan 8.310 nan 0.000 0.506 56 F N -0.748 119.099 119.950 -0.172 0.000 2.741 56 F HA 0.853 5.380 4.527 -0.000 0.000 0.313 56 F C -0.525 175.381 175.800 0.175 0.000 1.153 56 F CA -0.877 57.094 58.000 -0.048 0.000 0.931 56 F CB 0.873 39.630 39.000 -0.404 0.000 1.335 56 F HN 0.411 nan 8.300 nan 0.000 0.460 57 S N 0.335 116.276 115.700 0.402 0.000 2.745 57 S HA 0.342 4.812 4.470 -0.000 0.000 0.292 57 S C 0.662 175.270 174.600 0.014 0.000 1.133 57 S CA -0.778 57.518 58.200 0.160 0.000 0.998 57 S CB 1.596 64.833 63.200 0.062 0.000 1.087 57 S HN 0.682 nan 8.310 nan 0.000 0.551 58 K N 1.803 122.120 120.400 -0.139 0.000 2.107 58 K HA -0.190 4.130 4.320 -0.000 0.000 0.211 58 K C 1.099 177.326 176.600 -0.621 0.000 1.049 58 K CA 1.910 57.992 56.287 -0.342 0.000 0.927 58 K CB -0.397 31.962 32.500 -0.235 0.000 0.714 58 K HN 0.672 nan 8.250 nan 0.000 0.452 59 D N -1.231 118.939 120.400 -0.384 0.000 2.324 59 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 59 D C -0.345 175.784 176.300 -0.284 0.000 1.095 59 D CA -0.116 53.665 54.000 -0.365 0.000 0.871 59 D CB -0.689 40.029 40.800 -0.136 0.000 0.906 59 D HN 0.533 nan 8.370 nan 0.000 0.522 60 W N 0.151 121.398 121.300 -0.089 0.000 2.303 60 W HA -0.275 4.385 4.660 -0.000 0.000 0.267 60 W C 0.233 176.516 176.519 -0.393 0.000 1.054 60 W CA 0.308 57.450 57.345 -0.339 0.000 0.501 60 W CB -2.582 26.648 29.460 -0.382 0.000 2.076 60 W HN 0.222 nan 8.180 nan 0.000 1.317 61 S N 0.577 116.253 115.700 -0.040 0.000 2.513 61 S HA 0.639 5.108 4.470 -0.000 0.000 0.276 61 S C -0.134 174.388 174.600 -0.130 0.000 1.254 61 S CA -0.781 57.383 58.200 -0.060 0.000 1.053 61 S CB 0.718 63.938 63.200 0.033 0.000 0.958 61 S HN 0.089 nan 8.310 nan 0.000 0.491 62 F N 2.393 122.166 119.950 -0.296 0.000 2.406 62 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 62 F C 0.262 175.887 175.800 -0.292 0.000 1.153 62 F CA -0.332 57.407 58.000 -0.437 0.000 1.218 62 F CB 0.679 39.119 39.000 -0.933 0.000 1.215 62 F HN 0.765 nan 8.300 nan 0.000 0.570 63 Y N 0.141 120.528 120.300 0.145 0.000 2.442 63 Y HA 0.753 5.303 4.550 -0.000 0.000 0.330 63 Y C -2.107 173.971 175.900 0.296 0.000 1.100 63 Y CA -1.606 56.632 58.100 0.230 0.000 1.034 63 Y CB 0.673 39.199 38.460 0.110 0.000 1.285 63 Y HN 0.427 nan 8.280 nan 0.000 0.440 64 L N 4.247 125.708 121.223 0.396 0.000 2.309 64 L HA 0.657 4.996 4.340 -0.000 0.000 0.261 64 L C -1.529 175.618 176.870 0.462 0.000 1.021 64 L CA -1.424 53.637 54.840 0.368 0.000 0.823 64 L CB 2.405 44.707 42.059 0.405 0.000 1.366 64 L HN 0.709 nan 8.230 nan 0.000 0.423 65 L N 1.352 122.844 121.223 0.448 0.000 2.372 65 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 65 L C -1.573 175.545 176.870 0.414 0.000 0.988 65 L CA -0.165 54.969 54.840 0.491 0.000 0.833 65 L CB 1.075 43.407 42.059 0.454 0.000 1.236 65 L HN 0.239 nan 8.230 nan 0.000 0.410 66 Y N 6.036 126.468 120.300 0.219 0.000 2.385 66 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 66 Y C -0.612 175.347 175.900 0.099 0.000 0.965 66 Y CA -0.335 57.832 58.100 0.112 0.000 1.180 66 Y CB 0.707 39.186 38.460 0.031 0.000 1.139 66 Y HN 0.579 nan 8.280 nan 0.000 0.502 67 Y N 0.616 120.983 120.300 0.112 0.000 2.429 67 Y HA 0.886 5.436 4.550 -0.000 0.000 0.342 67 Y C -0.055 175.901 175.900 0.095 0.000 1.004 67 Y CA -0.944 57.211 58.100 0.091 0.000 1.075 67 Y CB 2.091 40.619 38.460 0.112 0.000 1.214 67 Y HN 0.509 nan 8.280 nan 0.000 0.455 68 T N 0.608 115.269 114.554 0.179 0.000 2.646 68 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 68 T C -2.035 172.633 174.700 -0.052 0.000 1.363 68 T CA -0.689 61.435 62.100 0.040 0.000 1.056 68 T CB 1.435 70.271 68.868 -0.053 0.000 1.779 68 T HN 0.722 nan 8.240 nan 0.000 0.459 69 E N 0.772 120.911 120.200 -0.102 0.000 2.287 69 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 69 E C -1.498 175.143 176.600 0.069 0.000 0.896 69 E CA -0.361 55.953 56.400 -0.145 0.000 0.788 69 E CB 1.844 31.418 29.700 -0.210 0.000 1.244 69 E HN 0.587 nan 8.360 nan 0.000 0.408 70 F N -1.283 118.503 119.950 -0.273 0.000 2.926 70 F HA 0.570 5.096 4.527 -0.000 0.000 0.321 70 F C -1.357 174.350 175.800 -0.154 0.000 1.168 70 F CA -1.018 56.864 58.000 -0.197 0.000 0.890 70 F CB 1.245 40.059 39.000 -0.310 0.000 1.357 70 F HN -0.010 nan 8.300 nan 0.000 0.468 71 T N 3.107 117.455 114.554 -0.343 0.000 2.809 71 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 71 T C -2.759 171.736 174.700 -0.342 0.000 1.015 71 T CA -1.226 60.628 62.100 -0.409 0.000 0.954 71 T CB 1.308 70.102 68.868 -0.123 0.000 0.950 71 T HN 0.437 nan 8.240 nan 0.000 0.450 72 P HA 0.139 nan 4.420 nan 0.000 0.230 72 P C 0.202 177.602 177.300 0.166 0.000 1.791 72 P CA -0.391 62.684 63.100 -0.042 0.000 1.020 72 P CB -0.993 30.699 31.700 -0.013 0.000 1.977 73 T N -1.569 113.099 114.554 0.190 0.000 2.913 73 T HA 0.165 4.514 4.350 -0.000 0.000 0.297 73 T C 0.960 175.787 174.700 0.212 0.000 1.029 73 T CA -0.660 61.535 62.100 0.160 0.000 1.104 73 T CB 1.055 69.996 68.868 0.121 0.000 0.964 73 T HN 0.255 nan 8.240 nan 0.000 0.532 74 E N 0.495 120.785 120.200 0.151 0.000 2.416 74 E HA 0.067 4.417 4.350 -0.000 0.000 0.189 74 E C 0.689 177.355 176.600 0.111 0.000 1.091 74 E CA -0.007 56.476 56.400 0.139 0.000 0.889 74 E CB -0.105 29.651 29.700 0.093 0.000 1.015 74 E HN 0.654 nan 8.360 nan 0.000 0.479 75 K N 0.721 121.187 120.400 0.111 0.000 2.413 75 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 75 K C -0.587 176.058 176.600 0.076 0.000 1.041 75 K CA -0.070 56.264 56.287 0.079 0.000 1.082 75 K CB 0.727 33.262 32.500 0.057 0.000 0.871 75 K HN -0.040 nan 8.250 nan 0.000 0.535 76 D N 1.592 122.065 120.400 0.121 0.000 2.696 76 D HA 0.199 4.838 4.640 -0.000 0.000 0.251 76 D C -0.685 175.676 176.300 0.102 0.000 1.188 76 D CA -0.304 53.736 54.000 0.066 0.000 0.876 76 D CB 1.500 42.353 40.800 0.090 0.000 1.334 76 D HN -0.035 nan 8.370 nan 0.000 0.540 77 E N 1.359 121.540 120.200 -0.031 0.000 2.314 77 E HA 0.528 4.877 4.350 -0.000 0.000 0.262 77 E C -0.627 175.854 176.600 -0.198 0.000 1.093 77 E CA -0.474 55.959 56.400 0.054 0.000 0.908 77 E CB 1.468 31.192 29.700 0.040 0.000 1.091 77 E HN 0.386 nan 8.360 nan 0.000 0.425 78 Y N -1.583 118.832 120.300 0.191 0.000 2.974 78 Y HA 0.497 5.047 4.550 -0.000 0.000 0.310 78 Y C 0.399 176.370 175.900 0.118 0.000 1.551 78 Y CA -0.535 57.610 58.100 0.076 0.000 1.084 78 Y CB 1.046 39.450 38.460 -0.094 0.000 1.446 78 Y HN 0.576 nan 8.280 nan 0.000 0.472 79 A N -0.703 122.267 122.820 0.249 0.000 1.962 79 A HA 0.230 4.549 4.320 -0.000 0.000 0.202 79 A C 0.019 177.637 177.584 0.056 0.000 2.303 79 A CA 0.177 52.281 52.037 0.111 0.000 1.341 79 A CB -0.772 18.264 19.000 0.060 0.000 1.044 79 A HN 0.700 nan 8.150 nan 0.000 0.583 80 c N 1.857 120.476 118.600 0.032 0.000 2.155 80 c HA 0.223 4.793 4.570 -0.000 0.000 0.392 80 c C 0.841 174.916 174.090 -0.025 0.000 1.524 80 c CA 0.903 57.223 56.329 -0.015 0.000 1.479 80 c CB -1.536 40.967 42.510 -0.011 0.000 2.559 80 c HN 0.523 nan 8.230 nan 0.000 0.581 81 R N 4.403 124.864 120.500 -0.066 0.000 2.473 81 R HA 0.644 4.984 4.340 -0.000 0.000 0.303 81 R C -1.697 174.534 176.300 -0.116 0.000 1.002 81 R CA -0.492 55.566 56.100 -0.069 0.000 0.884 81 R CB 1.114 31.380 30.300 -0.055 0.000 1.173 81 R HN 0.594 nan 8.270 nan 0.000 0.464 82 V N 4.133 123.978 119.914 -0.114 0.000 2.495 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 82 V C -0.603 175.425 176.094 -0.110 0.000 1.031 82 V CA -0.906 61.300 62.300 -0.157 0.000 0.871 82 V CB 1.836 33.545 31.823 -0.189 0.000 0.988 82 V HN 0.788 nan 8.190 nan 0.000 0.432 83 N N 2.504 121.139 118.700 -0.109 0.000 2.284 83 N HA 0.488 5.227 4.740 -0.000 0.000 0.300 83 N C -1.090 174.411 175.510 -0.014 0.000 1.047 83 N CA -0.520 52.496 53.050 -0.056 0.000 0.821 83 N CB 1.478 39.932 38.487 -0.055 0.000 1.337 83 N HN 0.875 nan 8.380 nan 0.000 0.482 84 H N 2.344 121.351 119.070 -0.105 0.000 2.946 84 H HA 0.252 4.808 4.556 -0.000 0.000 0.365 84 H C 0.250 175.556 175.328 -0.036 0.000 1.197 84 H CA -0.791 55.206 56.048 -0.086 0.000 1.131 84 H CB 2.046 31.751 29.762 -0.095 0.000 1.849 84 H HN 0.360 nan 8.280 nan 0.000 0.555 85 V N 2.530 122.043 119.914 -0.669 0.000 2.469 85 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 85 V C 1.556 177.526 176.094 -0.207 0.000 1.064 85 V CA 2.860 64.918 62.300 -0.403 0.000 1.066 85 V CB -0.539 31.032 31.823 -0.420 0.000 0.667 85 V HN 0.877 nan 8.190 nan 0.000 0.461 86 T N 0.142 114.622 114.554 -0.123 0.000 2.851 86 T HA 0.131 4.481 4.350 -0.000 0.000 0.262 86 T C 0.841 175.573 174.700 0.053 0.000 1.043 86 T CA 0.410 62.544 62.100 0.058 0.000 1.140 86 T CB -0.225 68.768 68.868 0.208 0.000 0.872 86 T HN 0.330 nan 8.240 nan 0.000 0.446 87 L N 2.986 124.250 121.223 0.068 0.000 2.418 87 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 87 L C 1.576 178.450 176.870 0.007 0.000 1.135 87 L CA -0.481 54.383 54.840 0.039 0.000 0.870 87 L CB 0.918 43.001 42.059 0.040 0.000 1.154 87 L HN 0.252 nan 8.230 nan 0.000 0.462 88 S N 1.815 117.518 115.700 0.005 0.000 2.527 88 S HA -0.000 4.469 4.470 -0.000 0.000 0.222 88 S C 0.428 175.023 174.600 -0.008 0.000 0.985 88 S CA -0.065 58.133 58.200 -0.005 0.000 0.921 88 S CB 0.156 63.356 63.200 -0.001 0.000 0.772 88 S HN 0.726 nan 8.310 nan 0.000 0.529 89 Q N 0.941 120.738 119.800 -0.006 0.000 2.295 89 Q HA 0.425 4.765 4.340 -0.000 0.000 0.268 89 Q C -3.182 172.811 176.000 -0.011 0.000 1.010 89 Q CA -2.047 53.751 55.803 -0.009 0.000 0.856 89 Q CB 1.675 30.409 28.738 -0.007 0.000 1.349 89 Q HN 0.032 nan 8.270 nan 0.000 0.412 90 P HA -0.088 nan 4.420 nan 0.000 0.260 90 P C -1.258 176.030 177.300 -0.020 0.000 1.172 90 P CA 0.449 63.534 63.100 -0.025 0.000 0.760 90 P CB 0.346 32.028 31.700 -0.031 0.000 0.773 91 K N 4.155 124.541 120.400 -0.023 0.000 2.276 91 K HA 0.306 4.625 4.320 -0.000 0.000 0.285 91 K C -0.459 176.129 176.600 -0.020 0.000 1.062 91 K CA -0.383 55.894 56.287 -0.016 0.000 0.918 91 K CB 0.176 32.667 32.500 -0.015 0.000 1.055 91 K HN 0.432 nan 8.250 nan 0.000 0.477 92 I N 4.916 125.482 120.570 -0.007 0.000 2.354 92 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 92 I C -0.639 175.489 176.117 0.018 0.000 1.007 92 I CA -1.035 60.264 61.300 -0.001 0.000 1.167 92 I CB 1.770 39.770 38.000 -0.000 0.000 1.320 92 I HN 0.187 nan 8.210 nan 0.000 0.458 93 V N 7.114 127.046 119.914 0.029 0.000 2.357 93 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 93 V C 0.331 176.480 176.094 0.092 0.000 1.018 93 V CA -0.814 61.519 62.300 0.056 0.000 0.841 93 V CB 1.556 33.416 31.823 0.061 0.000 0.991 93 V HN 0.642 nan 8.190 nan 0.000 0.437 94 K N 3.088 123.547 120.400 0.099 0.000 2.258 94 K HA 0.188 4.507 4.320 -0.000 0.000 0.264 94 K C -0.584 176.144 176.600 0.214 0.000 1.007 94 K CA -0.343 56.032 56.287 0.146 0.000 0.941 94 K CB 1.132 33.696 32.500 0.106 0.000 0.966 94 K HN 0.674 nan 8.250 nan 0.000 0.480 95 W N 2.483 123.832 121.300 0.082 0.000 2.376 95 W HA 0.196 4.856 4.660 -0.000 0.000 0.322 95 W C -0.825 175.756 176.519 0.104 0.000 1.160 95 W CA -0.110 57.291 57.345 0.093 0.000 1.218 95 W CB 0.913 30.427 29.460 0.090 0.000 1.205 95 W HN 0.398 nan 8.180 nan 0.000 0.559 96 D N 4.358 124.330 120.400 -0.714 0.000 2.763 96 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 96 D C 0.959 176.729 176.300 -0.883 0.000 1.334 96 D CA -0.541 52.991 54.000 -0.780 0.000 0.950 96 D CB 1.456 42.076 40.800 -0.301 0.000 1.433 96 D HN 0.653 nan 8.370 nan 0.000 0.580 97 R N 2.198 122.094 120.500 -1.006 0.000 2.316 97 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 97 R C -0.271 175.931 176.300 -0.164 0.000 1.029 97 R CA 0.690 56.541 56.100 -0.414 0.000 1.018 97 R CB 0.117 30.288 30.300 -0.214 0.000 0.888 97 R HN 0.136 nan 8.270 nan 0.000 0.471 98 D N 0.822 121.107 120.400 -0.191 0.000 2.317 98 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 98 D C 0.825 177.086 176.300 -0.066 0.000 0.966 98 D CA 1.052 54.993 54.000 -0.097 0.000 0.876 98 D CB 0.154 40.899 40.800 -0.092 0.000 0.927 98 D HN 0.335 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.552 119.600 -0.079 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 99 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411