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 2nx5_1_G 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 0.000 176.254 176.117 0.228 0.000 1.063 1 I CA 0.000 61.373 61.300 0.121 0.000 1.566 1 I CB 0.000 38.051 38.000 0.086 0.000 1.214 2 Q N 2.224 122.132 119.800 0.180 0.000 2.304 2 Q HA 0.722 5.061 4.340 -0.002 0.000 0.270 2 Q C -1.237 174.887 176.000 0.206 0.000 1.035 2 Q CA -0.603 55.327 55.803 0.213 0.000 0.781 2 Q CB 3.151 31.977 28.738 0.148 0.000 1.261 2 Q HN 0.196 nan 8.270 nan 0.000 0.444 3 R N 0.442 121.104 120.500 0.271 0.000 2.673 3 R HA 0.380 4.719 4.340 -0.002 0.000 0.281 3 R C -1.099 175.335 176.300 0.222 0.000 0.991 3 R CA -0.307 55.923 56.100 0.218 0.000 0.896 3 R CB 2.191 32.613 30.300 0.204 0.000 1.201 3 R HN 0.497 nan 8.270 nan 0.000 0.457 4 T N 4.303 118.949 114.554 0.153 0.000 2.832 4 T HA 0.415 4.764 4.350 -0.002 0.000 0.296 4 T C -2.233 172.519 174.700 0.087 0.000 0.968 4 T CA -1.755 60.409 62.100 0.107 0.000 1.107 4 T CB 0.714 69.632 68.868 0.084 0.000 0.916 4 T HN 0.336 nan 8.240 nan 0.000 0.517 5 P HA 0.244 nan 4.420 nan 0.000 0.276 5 P C -0.526 176.789 177.300 0.026 0.000 1.253 5 P CA -0.372 62.736 63.100 0.013 0.000 0.766 5 P CB 0.473 31.927 31.700 -0.409 0.000 0.845 6 K N 3.424 123.873 120.400 0.082 0.000 2.237 6 K HA 0.394 4.713 4.320 -0.002 0.000 0.270 6 K C 0.241 176.871 176.600 0.050 0.000 1.015 6 K CA -0.514 55.807 56.287 0.057 0.000 0.949 6 K CB 0.690 33.226 32.500 0.061 0.000 0.976 6 K HN 0.430 nan 8.250 nan 0.000 0.472 7 I N 2.468 123.075 120.570 0.060 0.000 2.465 7 I HA 0.258 4.427 4.170 -0.002 0.000 0.291 7 I C -0.306 175.897 176.117 0.144 0.000 1.014 7 I CA -0.666 60.684 61.300 0.083 0.000 1.093 7 I CB 1.603 39.634 38.000 0.052 0.000 1.267 7 I HN 0.447 nan 8.210 nan 0.000 0.431 8 Q N 5.068 125.005 119.800 0.229 0.000 2.274 8 Q HA 0.550 4.889 4.340 -0.002 0.000 0.268 8 Q C -1.204 175.045 176.000 0.415 0.000 1.015 8 Q CA -0.598 55.396 55.803 0.318 0.000 0.775 8 Q CB 3.505 32.463 28.738 0.366 0.000 1.256 8 Q HN 0.436 nan 8.270 nan 0.000 0.442 9 V N 3.917 124.059 119.914 0.381 0.000 2.495 9 V HA 0.696 4.815 4.120 -0.002 0.000 0.298 9 V C -0.831 175.569 176.094 0.511 0.000 1.031 9 V CA -0.678 61.811 62.300 0.316 0.000 0.871 9 V CB 0.768 32.732 31.823 0.235 0.000 0.988 9 V HN 0.781 nan 8.190 nan 0.000 0.432 10 Y N 1.308 121.685 120.300 0.129 0.000 2.779 10 Y HA 0.757 5.307 4.550 -0.001 0.000 0.340 10 Y C -0.520 175.394 175.900 0.023 0.000 1.252 10 Y CA -1.172 57.056 58.100 0.212 0.000 1.072 10 Y CB 1.046 39.612 38.460 0.178 0.000 1.343 10 Y HN 0.602 nan 8.280 nan 0.000 0.450 11 S N 0.565 116.452 115.700 0.312 0.000 2.501 11 S HA 0.464 4.933 4.470 -0.002 0.000 0.301 11 S C 0.612 175.351 174.600 0.233 0.000 1.096 11 S CA -0.493 57.822 58.200 0.191 0.000 1.063 11 S CB 2.256 65.692 63.200 0.394 0.000 1.042 11 S HN 1.053 nan 8.310 nan 0.000 0.494 12 R N 1.116 121.693 120.500 0.128 0.000 2.096 12 R HA -0.097 4.242 4.340 -0.002 0.000 0.240 12 R C 0.258 176.460 176.300 -0.164 0.000 1.139 12 R CA 1.567 57.650 56.100 -0.028 0.000 0.952 12 R CB -0.190 30.083 30.300 -0.046 0.000 0.854 12 R HN 0.789 nan 8.270 nan 0.000 0.436 13 H N -0.845 118.330 119.070 0.175 0.000 2.670 13 H HA 0.317 4.872 4.556 -0.002 0.000 0.361 13 H C -2.306 173.116 175.328 0.156 0.000 1.169 13 H CA -2.678 53.452 56.048 0.136 0.000 1.198 13 H CB 1.366 31.192 29.762 0.107 0.000 1.700 13 H HN 0.023 nan 8.280 nan 0.000 0.542 14 P HA -0.024 nan 4.420 nan 0.000 0.258 14 P C -0.663 176.755 177.300 0.197 0.000 1.172 14 P CA 0.154 63.373 63.100 0.198 0.000 0.762 14 P CB 0.130 31.914 31.700 0.141 0.000 0.764 15 A N 4.162 127.122 122.820 0.234 0.000 2.451 15 A HA 0.191 4.510 4.320 -0.002 0.000 0.266 15 A C 0.213 177.882 177.584 0.141 0.000 1.119 15 A CA 0.063 52.243 52.037 0.239 0.000 0.786 15 A CB -0.192 19.073 19.000 0.441 0.000 1.061 15 A HN 0.524 nan 8.150 nan 0.000 0.503 16 E N 2.345 122.596 120.200 0.086 0.000 2.224 16 E HA 0.191 4.540 4.350 -0.002 0.000 0.265 16 E C -1.078 175.538 176.600 0.026 0.000 0.878 16 E CA -0.964 55.466 56.400 0.050 0.000 0.759 16 E CB 1.267 30.985 29.700 0.030 0.000 1.164 16 E HN 0.747 nan 8.360 nan 0.000 0.414 17 N N 1.241 119.962 118.700 0.036 0.000 2.294 17 N HA 0.052 4.791 4.740 -0.002 0.000 0.263 17 N C 0.961 176.470 175.510 -0.001 0.000 1.281 17 N CA 1.944 55.011 53.050 0.028 0.000 0.846 17 N CB 0.592 39.101 38.487 0.037 0.000 1.061 17 N HN 0.848 nan 8.380 nan 0.000 0.478 18 G N 1.383 110.172 108.800 -0.019 0.000 2.345 18 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 18 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 18 G C 0.314 175.177 174.900 -0.062 0.000 1.058 18 G CA 0.242 45.323 45.100 -0.031 0.000 0.632 18 G HN 0.705 nan 8.290 nan 0.000 0.508 19 K N 1.645 122.002 120.400 -0.071 0.000 2.295 19 K HA 0.559 4.878 4.320 -0.002 0.000 0.270 19 K C 0.627 177.130 176.600 -0.161 0.000 1.011 19 K CA 0.445 56.678 56.287 -0.091 0.000 0.953 19 K CB 0.798 33.258 32.500 -0.067 0.000 0.956 19 K HN 0.228 nan 8.250 nan 0.000 0.477 20 S N 2.337 117.942 115.700 -0.159 0.000 2.565 20 S HA 0.178 4.647 4.470 -0.002 0.000 0.276 20 S C -0.536 173.926 174.600 -0.230 0.000 1.326 20 S CA -0.553 57.510 58.200 -0.229 0.000 1.045 20 S CB 0.287 63.375 63.200 -0.186 0.000 0.918 20 S HN 0.742 nan 8.310 nan 0.000 0.505 21 N N 1.671 120.159 118.700 -0.354 0.000 2.972 21 N HA 0.472 5.212 4.740 -0.002 0.000 0.262 21 N C -2.053 173.372 175.510 -0.142 0.000 1.478 21 N CA -0.601 52.356 53.050 -0.155 0.000 0.841 21 N CB 0.934 39.329 38.487 -0.153 0.000 1.512 21 N HN 0.491 nan 8.380 nan 0.000 0.548 22 F N 0.858 120.940 119.950 0.220 0.000 2.458 22 F HA 0.501 5.027 4.527 -0.001 0.000 0.336 22 F C 0.157 175.987 175.800 0.050 0.000 1.114 22 F CA -0.774 57.344 58.000 0.196 0.000 0.987 22 F CB 1.489 40.537 39.000 0.079 0.000 1.130 22 F HN 0.205 nan 8.300 nan 0.000 0.458 23 L N 5.310 126.426 121.223 -0.178 0.000 2.255 23 L HA 0.452 4.791 4.340 -0.002 0.000 0.289 23 L C -0.727 175.908 176.870 -0.392 0.000 1.046 23 L CA -0.182 54.205 54.840 -0.755 0.000 0.816 23 L CB -0.008 41.078 42.059 -1.620 0.000 1.197 23 L HN 0.449 nan 8.230 nan 0.000 0.427 24 N N 3.807 122.212 118.700 -0.492 0.000 2.456 24 N HA 0.279 5.018 4.740 -0.002 0.000 0.288 24 N C -1.162 174.137 175.510 -0.353 0.000 1.059 24 N CA -0.323 52.462 53.050 -0.441 0.000 0.946 24 N CB 1.781 39.755 38.487 -0.856 0.000 1.150 24 N HN 0.521 nan 8.380 nan 0.000 0.479 25 c N 4.037 122.617 118.600 -0.034 0.000 2.294 25 c HA 0.322 4.891 4.570 -0.002 0.000 0.319 25 c C -0.712 173.555 174.090 0.295 0.000 1.164 25 c CA -0.769 55.617 56.329 0.095 0.000 1.497 25 c CB -1.579 40.958 42.510 0.045 0.000 2.061 25 c HN 0.611 nan 8.230 nan 0.000 0.438 26 Y N 6.272 126.705 120.300 0.221 0.000 2.404 26 Y HA 0.516 5.065 4.550 -0.002 0.000 0.344 26 Y C 0.156 176.213 175.900 0.261 0.000 0.995 26 Y CA -0.380 57.899 58.100 0.298 0.000 1.201 26 Y CB 1.026 39.712 38.460 0.376 0.000 1.151 26 Y HN 0.629 nan 8.280 nan 0.000 0.517 27 V N 3.476 123.454 119.914 0.107 0.000 2.435 27 V HA 0.935 5.054 4.120 -0.002 0.000 0.290 27 V C -0.557 175.635 176.094 0.163 0.000 1.030 27 V CA -0.374 61.977 62.300 0.084 0.000 0.881 27 V CB 1.021 32.858 31.823 0.024 0.000 0.983 27 V HN 0.817 nan 8.190 nan 0.000 0.445 28 S N 1.684 117.505 115.700 0.202 0.000 2.547 28 S HA 0.788 5.257 4.470 -0.002 0.000 0.270 28 S C 0.286 174.985 174.600 0.165 0.000 1.150 28 S CA 0.042 58.289 58.200 0.079 0.000 0.850 28 S CB 1.195 64.212 63.200 -0.305 0.000 1.118 28 S HN 2.718 nan 8.310 nan 0.000 0.461 29 G N 0.882 109.681 108.800 -0.001 0.000 2.204 29 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.244 29 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.244 29 G C -0.422 174.548 174.900 0.116 0.000 1.062 29 G CA 0.265 45.384 45.100 0.032 0.000 0.798 29 G HN 1.872 nan 8.290 nan 0.000 0.496 30 F N -0.956 119.046 119.950 0.087 0.000 2.563 30 F HA 0.893 5.420 4.527 -0.001 0.000 0.316 30 F C -0.337 175.635 175.800 0.287 0.000 1.076 30 F CA -1.802 56.230 58.000 0.052 0.000 0.921 30 F CB 1.626 40.462 39.000 -0.273 0.000 1.209 30 F HN 0.196 nan 8.300 nan 0.000 0.462 31 H N 2.341 121.643 119.070 0.386 0.000 2.894 31 H HA 0.413 4.969 4.556 -0.002 0.000 0.367 31 H C -2.877 172.740 175.328 0.482 0.000 1.144 31 H CA -1.882 54.423 56.048 0.429 0.000 1.180 31 H CB 3.460 33.355 29.762 0.223 0.000 1.758 31 H HN 0.479 nan 8.280 nan 0.000 0.541 32 P HA -0.013 nan 4.420 nan 0.000 0.312 32 P C 0.680 178.059 177.300 0.131 0.000 1.307 32 P CA 0.099 62.989 63.100 -0.350 0.000 0.738 32 P CB 0.855 32.408 31.700 -0.245 0.000 1.422 33 S N -1.882 113.739 115.700 -0.131 0.000 2.336 33 S HA -0.037 4.432 4.470 -0.002 0.000 0.216 33 S C 0.595 175.218 174.600 0.039 0.000 1.032 33 S CA 0.484 58.494 58.200 -0.317 0.000 0.973 33 S CB -1.384 61.282 63.200 -0.890 0.000 0.888 33 S HN 0.314 nan 8.310 nan 0.000 0.455 34 D N 1.704 122.073 120.400 -0.051 0.000 2.583 34 D HA 0.370 5.009 4.640 -0.002 0.000 0.232 34 D C -0.454 175.848 176.300 0.004 0.000 1.128 34 D CA 0.800 54.775 54.000 -0.040 0.000 0.859 34 D CB 0.330 41.077 40.800 -0.089 0.000 1.169 34 D HN 0.449 nan 8.370 nan 0.000 0.481 35 I N 0.929 121.490 120.570 -0.015 0.000 3.004 35 I HA 0.154 4.323 4.170 -0.002 0.000 0.305 35 I C -1.013 175.040 176.117 -0.108 0.000 1.312 35 I CA -0.669 60.600 61.300 -0.051 0.000 0.992 35 I CB 1.871 39.735 38.000 -0.226 0.000 1.282 35 I HN 0.127 nan 8.210 nan 0.000 0.449 36 E N 5.025 125.138 120.200 -0.144 0.000 2.546 36 E HA 0.331 4.680 4.350 -0.002 0.000 0.227 36 E C -1.341 175.118 176.600 -0.234 0.000 1.009 36 E CA -0.380 55.926 56.400 -0.155 0.000 0.813 36 E CB 1.486 31.121 29.700 -0.108 0.000 1.269 36 E HN 0.211 nan 8.360 nan 0.000 0.432 37 V N 2.635 122.315 119.914 -0.390 0.000 2.383 37 V HA 0.263 4.382 4.120 -0.002 0.000 0.275 37 V C -0.087 175.771 176.094 -0.393 0.000 1.036 37 V CA -0.487 61.476 62.300 -0.562 0.000 0.889 37 V CB 1.123 32.177 31.823 -1.280 0.000 0.985 37 V HN 0.503 nan 8.190 nan 0.000 0.459 38 D N 4.464 124.727 120.400 -0.228 0.000 2.787 38 D HA 0.478 5.117 4.640 -0.002 0.000 0.246 38 D C -0.632 175.625 176.300 -0.073 0.000 1.150 38 D CA -0.350 53.580 54.000 -0.116 0.000 0.864 38 D CB 2.748 43.501 40.800 -0.078 0.000 1.481 38 D HN 0.315 nan 8.370 nan 0.000 0.509 39 L N 2.199 123.399 121.223 -0.037 0.000 2.305 39 L HA 0.460 4.799 4.340 -0.002 0.000 0.281 39 L C -0.130 176.743 176.870 0.005 0.000 1.085 39 L CA -0.519 54.307 54.840 -0.024 0.000 0.813 39 L CB 0.737 42.776 42.059 -0.034 0.000 1.157 39 L HN 0.131 nan 8.230 nan 0.000 0.436 40 L N 3.839 125.081 121.223 0.031 0.000 2.346 40 L HA 0.542 4.881 4.340 -0.002 0.000 0.274 40 L C -0.301 176.631 176.870 0.102 0.000 1.007 40 L CA -0.652 54.218 54.840 0.049 0.000 0.818 40 L CB 2.037 44.115 42.059 0.032 0.000 1.284 40 L HN 0.502 nan 8.230 nan 0.000 0.424 41 K N 3.200 123.638 120.400 0.064 0.000 2.521 41 K HA 0.271 4.590 4.320 -0.002 0.000 0.248 41 K C -0.442 176.112 176.600 -0.077 0.000 0.978 41 K CA -0.415 55.868 56.287 -0.007 0.000 0.947 41 K CB 0.449 32.992 32.500 0.071 0.000 1.165 41 K HN 0.639 nan 8.250 nan 0.000 0.445 42 N N 3.184 121.810 118.700 -0.124 0.000 2.740 42 N HA -0.206 4.533 4.740 -0.002 0.000 0.248 42 N C 0.465 175.956 175.510 -0.032 0.000 1.062 42 N CA 1.463 54.466 53.050 -0.078 0.000 0.704 42 N CB -1.048 37.388 38.487 -0.086 0.000 0.968 42 N HN 1.114 nan 8.380 nan 0.000 0.547 43 G N -1.239 107.553 108.800 -0.013 0.000 2.179 43 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 43 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 43 G C -0.258 174.640 174.900 -0.002 0.000 0.977 43 G CA 0.623 45.722 45.100 -0.003 0.000 0.641 43 G HN 0.447 nan 8.290 nan 0.000 0.533 44 E N 0.449 120.647 120.200 -0.002 0.000 2.166 44 E HA 0.374 4.723 4.350 -0.002 0.000 0.275 44 E C 0.443 177.049 176.600 0.010 0.000 0.941 44 E CA -0.887 55.514 56.400 0.002 0.000 0.784 44 E CB 1.370 31.070 29.700 0.000 0.000 1.115 44 E HN 0.320 nan 8.360 nan 0.000 0.399 45 R N 2.981 123.484 120.500 0.006 0.000 2.623 45 R HA 0.120 4.459 4.340 -0.002 0.000 0.271 45 R C -0.207 176.103 176.300 0.015 0.000 1.043 45 R CA 0.121 56.225 56.100 0.006 0.000 1.083 45 R CB 0.164 30.462 30.300 -0.003 0.000 0.974 45 R HN 0.500 nan 8.270 nan 0.000 0.436 46 I N 2.873 123.455 120.570 0.020 0.000 2.392 46 I HA 0.227 4.396 4.170 -0.002 0.000 0.295 46 I C 0.780 176.906 176.117 0.014 0.000 0.985 46 I CA -0.377 60.938 61.300 0.026 0.000 1.221 46 I CB 1.571 39.592 38.000 0.035 0.000 1.366 46 I HN 0.515 nan 8.210 nan 0.000 0.467 47 E N 4.769 124.976 120.200 0.013 0.000 2.280 47 E HA 0.204 4.553 4.350 -0.002 0.000 0.261 47 E C -0.199 176.403 176.600 0.004 0.000 1.088 47 E CA -0.693 55.712 56.400 0.007 0.000 0.915 47 E CB 0.862 30.566 29.700 0.006 0.000 1.141 47 E HN 0.481 nan 8.360 nan 0.000 0.433 48 K N 0.446 120.845 120.400 -0.001 0.000 3.161 48 K HA -0.122 4.197 4.320 -0.002 0.000 0.270 48 K C -1.399 175.185 176.600 -0.027 0.000 1.115 48 K CA -0.016 56.265 56.287 -0.010 0.000 0.789 48 K CB -1.146 31.349 32.500 -0.007 0.000 1.256 48 K HN 0.217 nan 8.250 nan 0.000 0.492 49 V N 2.557 122.464 119.914 -0.012 0.000 2.427 49 V HA 0.087 4.206 4.120 -0.002 0.000 0.268 49 V C 0.948 177.013 176.094 -0.049 0.000 1.046 49 V CA -0.083 62.211 62.300 -0.010 0.000 0.970 49 V CB 1.152 33.021 31.823 0.076 0.000 1.001 49 V HN 0.192 nan 8.190 nan 0.000 0.476 50 E N 4.620 124.686 120.200 -0.224 0.000 2.391 50 E HA 0.296 4.645 4.350 -0.002 0.000 0.255 50 E C -0.327 176.109 176.600 -0.272 0.000 1.187 50 E CA -0.112 56.074 56.400 -0.357 0.000 0.941 50 E CB 0.868 29.997 29.700 -0.952 0.000 1.010 50 E HN 0.896 nan 8.360 nan 0.000 0.458 51 H N -2.579 116.229 119.070 -0.436 0.000 3.086 51 H HA 0.211 4.766 4.556 -0.002 0.000 0.353 51 H C -0.865 174.347 175.328 -0.194 0.000 1.134 51 H CA -0.829 54.898 56.048 -0.536 0.000 1.248 51 H CB 0.262 29.356 29.762 -1.114 0.000 1.878 51 H HN 0.384 nan 8.280 nan 0.000 0.527 52 S N 2.099 117.761 115.700 -0.063 0.000 2.585 52 S HA 0.076 4.545 4.470 -0.002 0.000 0.273 52 S C -0.211 174.346 174.600 -0.073 0.000 1.339 52 S CA -0.614 57.580 58.200 -0.010 0.000 1.028 52 S CB 0.503 63.789 63.200 0.143 0.000 0.906 52 S HN 0.562 nan 8.310 nan 0.000 0.528 53 D N 1.117 121.478 120.400 -0.066 0.000 2.488 53 D HA 0.079 4.718 4.640 -0.002 0.000 0.238 53 D C 0.146 176.439 176.300 -0.011 0.000 1.138 53 D CA -0.129 53.843 54.000 -0.047 0.000 0.873 53 D CB 0.026 40.808 40.800 -0.029 0.000 1.183 53 D HN 0.544 nan 8.370 nan 0.000 0.458 54 L N 2.082 123.322 121.223 0.027 0.000 2.584 54 L HA 0.068 4.407 4.340 -0.002 0.000 0.272 54 L C 0.256 177.172 176.870 0.078 0.000 1.195 54 L CA 1.033 55.911 54.840 0.062 0.000 0.920 54 L CB 0.093 42.196 42.059 0.074 0.000 1.173 54 L HN 0.279 nan 8.230 nan 0.000 0.489 55 S N 3.609 119.277 115.700 -0.053 0.000 2.697 55 S HA 0.891 5.360 4.470 -0.002 0.000 0.289 55 S C -0.908 173.665 174.600 -0.045 0.000 1.149 55 S CA -0.469 57.638 58.200 -0.154 0.000 0.850 55 S CB 0.928 63.871 63.200 -0.428 0.000 1.151 55 S HN 0.511 nan 8.310 nan 0.000 0.491 56 F N -0.340 119.539 119.950 -0.119 0.000 2.869 56 F HA 0.881 5.407 4.527 -0.002 0.000 0.325 56 F C -0.288 175.567 175.800 0.091 0.000 1.184 56 F CA -0.916 57.035 58.000 -0.082 0.000 0.951 56 F CB 0.695 39.501 39.000 -0.323 0.000 1.421 56 F HN 0.555 nan 8.300 nan 0.000 0.501 57 S N -0.646 115.174 115.700 0.199 0.000 2.715 57 S HA 0.452 4.921 4.470 -0.002 0.000 0.307 57 S C 0.344 174.891 174.600 -0.089 0.000 1.119 57 S CA -0.926 57.295 58.200 0.036 0.000 0.937 57 S CB 1.920 65.144 63.200 0.041 0.000 1.150 57 S HN 0.634 nan 8.310 nan 0.000 0.521 58 K N 1.176 121.469 120.400 -0.178 0.000 2.107 58 K HA -0.194 4.125 4.320 -0.002 0.000 0.211 58 K C 1.014 177.316 176.600 -0.496 0.000 1.049 58 K CA 2.246 58.347 56.287 -0.310 0.000 0.927 58 K CB -0.813 31.558 32.500 -0.215 0.000 0.714 58 K HN 0.904 nan 8.250 nan 0.000 0.452 59 D N -2.128 118.076 120.400 -0.326 0.000 2.319 59 D HA -0.083 4.556 4.640 -0.002 0.000 0.230 59 D C 0.289 176.468 176.300 -0.202 0.000 1.094 59 D CA -0.173 53.644 54.000 -0.306 0.000 0.856 59 D CB -0.363 40.365 40.800 -0.119 0.000 0.915 59 D HN 0.460 nan 8.370 nan 0.000 0.517 60 W N -0.298 120.953 121.300 -0.082 0.000 0.882 60 W HA -0.285 4.374 4.660 -0.001 0.000 0.228 60 W C 0.344 176.609 176.519 -0.423 0.000 0.954 60 W CA 0.392 57.576 57.345 -0.268 0.000 0.359 60 W CB -2.027 27.201 29.460 -0.387 0.000 1.954 60 W HN 0.169 nan 8.180 nan 0.000 1.129 61 S N 1.631 117.292 115.700 -0.066 0.000 2.533 61 S HA 0.443 4.912 4.470 -0.002 0.000 0.282 61 S C -0.163 174.305 174.600 -0.221 0.000 1.304 61 S CA -0.411 57.707 58.200 -0.136 0.000 1.063 61 S CB 0.424 63.592 63.200 -0.055 0.000 0.881 61 S HN 0.075 nan 8.310 nan 0.000 0.493 62 F N 2.091 121.863 119.950 -0.295 0.000 2.403 62 F HA 0.530 5.057 4.527 -0.001 0.000 0.320 62 F C 0.418 175.835 175.800 -0.637 0.000 1.176 62 F CA -0.390 57.357 58.000 -0.421 0.000 1.206 62 F CB 0.502 39.216 39.000 -0.476 0.000 1.235 62 F HN 0.790 nan 8.300 nan 0.000 0.565 63 Y N -0.888 119.389 120.300 -0.038 0.000 2.581 63 Y HA 0.806 5.355 4.550 -0.002 0.000 0.337 63 Y C -2.203 173.869 175.900 0.286 0.000 1.108 63 Y CA -2.041 56.082 58.100 0.039 0.000 1.033 63 Y CB 1.049 39.486 38.460 -0.038 0.000 1.318 63 Y HN 0.461 nan 8.280 nan 0.000 0.459 64 L N 3.458 125.011 121.223 0.550 0.000 2.472 64 L HA 0.509 4.848 4.340 -0.002 0.000 0.260 64 L C -1.648 175.633 176.870 0.684 0.000 0.963 64 L CA -0.984 54.188 54.840 0.553 0.000 0.829 64 L CB 2.583 45.006 42.059 0.607 0.000 1.348 64 L HN 0.735 nan 8.230 nan 0.000 0.408 65 L N 2.714 124.285 121.223 0.580 0.000 2.313 65 L HA 0.487 4.826 4.340 -0.002 0.000 0.273 65 L C -1.172 175.980 176.870 0.471 0.000 1.028 65 L CA 0.035 55.198 54.840 0.538 0.000 0.871 65 L CB 0.166 42.432 42.059 0.346 0.000 1.242 65 L HN 0.265 nan 8.230 nan 0.000 0.434 66 Y N 4.999 125.489 120.300 0.316 0.000 2.304 66 Y HA 0.512 5.061 4.550 -0.002 0.000 0.328 66 Y C -0.262 175.784 175.900 0.244 0.000 1.123 66 Y CA 0.003 58.242 58.100 0.232 0.000 1.218 66 Y CB 0.823 39.353 38.460 0.118 0.000 1.207 66 Y HN 0.571 nan 8.280 nan 0.000 0.495 67 Y N -0.778 119.594 120.300 0.120 0.000 2.624 67 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 67 Y C -1.138 174.811 175.900 0.083 0.000 1.155 67 Y CA -1.328 56.800 58.100 0.046 0.000 1.046 67 Y CB 1.644 40.114 38.460 0.016 0.000 1.316 67 Y HN 0.506 nan 8.280 nan 0.000 0.457 68 T N 1.103 115.738 114.554 0.135 0.000 2.932 68 T HA 0.268 4.617 4.350 -0.002 0.000 0.318 68 T C -1.772 172.996 174.700 0.114 0.000 1.265 68 T CA -0.685 61.468 62.100 0.089 0.000 1.036 68 T CB 1.672 70.527 68.868 -0.023 0.000 1.209 68 T HN 0.899 nan 8.240 nan 0.000 0.484 69 E N 2.714 122.902 120.200 -0.020 0.000 2.324 69 E HA 0.487 4.836 4.350 -0.002 0.000 0.271 69 E C -0.872 175.664 176.600 -0.106 0.000 1.028 69 E CA -0.373 55.793 56.400 -0.390 0.000 0.890 69 E CB 0.290 29.598 29.700 -0.654 0.000 1.004 69 E HN 0.415 nan 8.360 nan 0.000 0.431 70 F N 1.065 120.783 119.950 -0.387 0.000 2.626 70 F HA 0.560 5.086 4.527 -0.002 0.000 0.311 70 F C -1.293 174.362 175.800 -0.242 0.000 1.088 70 F CA -1.203 56.613 58.000 -0.307 0.000 0.949 70 F CB 1.510 40.220 39.000 -0.483 0.000 1.322 70 F HN 0.092 nan 8.300 nan 0.000 0.461 71 T N 3.777 118.087 114.554 -0.407 0.000 2.809 71 T HA 0.525 4.874 4.350 -0.002 0.000 0.296 71 T C -2.836 171.705 174.700 -0.265 0.000 1.015 71 T CA -1.134 60.718 62.100 -0.414 0.000 0.954 71 T CB 1.234 70.004 68.868 -0.163 0.000 0.950 71 T HN 0.394 nan 8.240 nan 0.000 0.450 72 P HA 0.461 nan 4.420 nan 0.000 0.284 72 P C -0.306 177.098 177.300 0.173 0.000 1.253 72 P CA -0.395 62.771 63.100 0.111 0.000 0.800 72 P CB 0.823 32.639 31.700 0.194 0.000 0.961 73 T N -2.135 112.580 114.554 0.268 0.000 2.864 73 T HA 0.371 4.720 4.350 -0.002 0.000 0.289 73 T C 0.789 175.580 174.700 0.152 0.000 1.082 73 T CA -0.674 61.520 62.100 0.158 0.000 1.009 73 T CB 1.298 70.232 68.868 0.110 0.000 1.234 73 T HN 0.204 nan 8.240 nan 0.000 0.526 74 E N -0.046 120.206 120.200 0.088 0.000 2.274 74 E HA 0.005 4.354 4.350 -0.002 0.000 0.194 74 E C 1.725 178.355 176.600 0.050 0.000 0.996 74 E CA 0.732 57.168 56.400 0.060 0.000 0.840 74 E CB 0.012 29.734 29.700 0.036 0.000 0.772 74 E HN 0.556 nan 8.360 nan 0.000 0.491 75 K N 0.613 121.042 120.400 0.049 0.000 2.029 75 K HA 0.015 4.334 4.320 -0.002 0.000 0.205 75 K C 0.431 177.036 176.600 0.009 0.000 1.042 75 K CA 0.516 56.818 56.287 0.025 0.000 0.949 75 K CB 0.083 32.595 32.500 0.019 0.000 0.740 75 K HN 0.014 nan 8.250 nan 0.000 0.442 76 D N 2.519 122.926 120.400 0.012 0.000 2.401 76 D HA -0.036 4.603 4.640 -0.002 0.000 0.254 76 D C -0.445 175.773 176.300 -0.137 0.000 1.192 76 D CA 0.534 54.465 54.000 -0.114 0.000 0.885 76 D CB 0.768 41.492 40.800 -0.127 0.000 1.147 76 D HN 0.202 nan 8.370 nan 0.000 0.478 77 E N 3.944 124.008 120.200 -0.227 0.000 2.155 77 E HA 0.174 4.523 4.350 -0.002 0.000 0.264 77 E C -1.269 175.243 176.600 -0.147 0.000 0.886 77 E CA -0.585 55.778 56.400 -0.061 0.000 0.752 77 E CB 0.695 30.394 29.700 -0.002 0.000 1.133 77 E HN 0.288 nan 8.360 nan 0.000 0.414 78 Y N 1.828 122.307 120.300 0.299 0.000 2.488 78 Y HA 0.728 5.277 4.550 -0.002 0.000 0.325 78 Y C 0.519 176.526 175.900 0.177 0.000 1.204 78 Y CA -0.358 57.853 58.100 0.185 0.000 1.229 78 Y CB 2.062 40.557 38.460 0.059 0.000 1.274 78 Y HN 0.678 nan 8.280 nan 0.000 0.493 79 A N 0.034 122.999 122.820 0.242 0.000 2.588 79 A HA 0.713 5.032 4.320 -0.002 0.000 0.290 79 A C -1.908 175.724 177.584 0.080 0.000 1.136 79 A CA -0.721 51.410 52.037 0.157 0.000 0.681 79 A CB 1.240 20.303 19.000 0.105 0.000 1.282 79 A HN 0.828 nan 8.150 nan 0.000 0.421 80 c N 0.388 119.024 118.600 0.059 0.000 2.535 80 c HA 0.848 5.417 4.570 -0.002 0.000 0.319 80 c C -0.496 173.593 174.090 -0.001 0.000 1.171 80 c CA -0.416 55.920 56.329 0.012 0.000 1.394 80 c CB 0.776 43.291 42.510 0.008 0.000 1.990 80 c HN 0.950 nan 8.230 nan 0.000 0.466 81 R N 4.442 124.923 120.500 -0.032 0.000 2.534 81 R HA 0.857 5.196 4.340 -0.002 0.000 0.301 81 R C -1.784 174.465 176.300 -0.085 0.000 0.961 81 R CA -0.342 55.733 56.100 -0.042 0.000 0.871 81 R CB 1.723 32.005 30.300 -0.030 0.000 1.170 81 R HN 0.646 nan 8.270 nan 0.000 0.446 82 V N 3.602 123.464 119.914 -0.087 0.000 2.760 82 V HA 0.432 4.551 4.120 -0.002 0.000 0.309 82 V C -0.827 175.213 176.094 -0.090 0.000 1.077 82 V CA -0.966 61.258 62.300 -0.127 0.000 0.910 82 V CB 2.073 33.794 31.823 -0.170 0.000 1.008 82 V HN 0.864 nan 8.190 nan 0.000 0.424 83 N N 1.661 120.307 118.700 -0.089 0.000 2.410 83 N HA 0.434 5.173 4.740 -0.002 0.000 0.287 83 N C -1.256 174.242 175.510 -0.020 0.000 1.044 83 N CA -0.518 52.503 53.050 -0.048 0.000 0.881 83 N CB 1.509 39.967 38.487 -0.048 0.000 1.405 83 N HN 0.932 nan 8.380 nan 0.000 0.490 84 H N 2.156 121.153 119.070 -0.123 0.000 2.713 84 H HA 0.199 4.754 4.556 -0.002 0.000 0.340 84 H C 0.821 176.110 175.328 -0.065 0.000 1.271 84 H CA -0.657 55.319 56.048 -0.120 0.000 1.306 84 H CB 2.252 31.933 29.762 -0.135 0.000 1.839 84 H HN 0.330 nan 8.280 nan 0.000 0.627 85 V N 1.475 121.132 119.914 -0.429 0.000 2.594 85 V HA -0.226 3.893 4.120 -0.002 0.000 0.253 85 V C 2.078 178.144 176.094 -0.047 0.000 1.069 85 V CA 2.759 64.920 62.300 -0.230 0.000 1.082 85 V CB -0.698 30.952 31.823 -0.287 0.000 0.680 85 V HN 0.958 nan 8.190 nan 0.000 0.469 86 T N -1.879 112.722 114.554 0.079 0.000 2.995 86 T HA 0.112 4.461 4.350 -0.002 0.000 0.269 86 T C 0.791 175.535 174.700 0.072 0.000 1.091 86 T CA 0.412 62.584 62.100 0.119 0.000 1.128 86 T CB -0.313 68.680 68.868 0.207 0.000 0.891 86 T HN 0.369 nan 8.240 nan 0.000 0.492 87 L N 1.261 122.521 121.223 0.060 0.000 2.399 87 L HA 0.355 4.694 4.340 -0.002 0.000 0.266 87 L C 1.434 178.311 176.870 0.012 0.000 1.114 87 L CA -0.661 54.199 54.840 0.032 0.000 0.804 87 L CB 1.442 43.516 42.059 0.025 0.000 1.146 87 L HN 0.072 nan 8.230 nan 0.000 0.451 88 S N 0.185 115.890 115.700 0.009 0.000 2.325 88 S HA -0.057 4.412 4.470 -0.002 0.000 0.214 88 S C 0.235 174.832 174.600 -0.005 0.000 1.031 88 S CA 0.527 58.728 58.200 0.001 0.000 0.972 88 S CB -0.017 63.185 63.200 0.004 0.000 0.908 88 S HN 0.727 nan 8.310 nan 0.000 0.453 89 Q N 0.930 120.728 119.800 -0.004 0.000 2.351 89 Q HA 0.571 4.910 4.340 -0.002 0.000 0.273 89 Q C -3.288 172.706 176.000 -0.010 0.000 1.077 89 Q CA -2.540 53.258 55.803 -0.008 0.000 0.843 89 Q CB 0.637 29.371 28.738 -0.006 0.000 1.367 89 Q HN -0.074 nan 8.270 nan 0.000 0.449 90 P HA -0.025 nan 4.420 nan 0.000 0.264 90 P C -1.284 176.007 177.300 -0.015 0.000 1.193 90 P CA 0.123 63.210 63.100 -0.022 0.000 0.763 90 P CB 0.434 32.118 31.700 -0.028 0.000 0.810 91 K N 3.969 124.359 120.400 -0.017 0.000 2.227 91 K HA 0.386 4.705 4.320 -0.002 0.000 0.280 91 K C -0.583 176.014 176.600 -0.006 0.000 1.041 91 K CA -0.487 55.796 56.287 -0.007 0.000 0.905 91 K CB 0.301 32.798 32.500 -0.004 0.000 1.068 91 K HN 0.393 nan 8.250 nan 0.000 0.470 92 I N 4.771 125.345 120.570 0.006 0.000 2.321 92 I HA 0.211 4.380 4.170 -0.002 0.000 0.291 92 I C -0.754 175.383 176.117 0.032 0.000 0.998 92 I CA -1.031 60.278 61.300 0.016 0.000 1.227 92 I CB 1.775 39.786 38.000 0.018 0.000 1.368 92 I HN 0.267 nan 8.210 nan 0.000 0.466 93 V N 6.975 126.917 119.914 0.046 0.000 2.409 93 V HA 0.327 4.446 4.120 -0.002 0.000 0.291 93 V C 0.011 176.168 176.094 0.105 0.000 1.020 93 V CA -0.926 61.417 62.300 0.072 0.000 0.848 93 V CB 1.645 33.515 31.823 0.079 0.000 0.990 93 V HN 0.650 nan 8.190 nan 0.000 0.430 94 K N 3.033 123.501 120.400 0.114 0.000 2.118 94 K HA 0.320 4.639 4.320 -0.002 0.000 0.264 94 K C -0.814 175.928 176.600 0.236 0.000 1.000 94 K CA -0.486 55.894 56.287 0.154 0.000 0.929 94 K CB 1.372 33.936 32.500 0.105 0.000 1.021 94 K HN 0.648 nan 8.250 nan 0.000 0.463 95 W N 3.150 124.504 121.300 0.090 0.000 2.338 95 W HA 0.167 4.826 4.660 -0.002 0.000 0.307 95 W C -0.891 175.699 176.519 0.119 0.000 1.167 95 W CA -0.353 57.057 57.345 0.109 0.000 1.208 95 W CB 0.663 30.196 29.460 0.121 0.000 1.228 95 W HN 0.481 nan 8.180 nan 0.000 0.499 96 D N 5.212 125.377 120.400 -0.390 0.000 2.593 96 D HA 0.182 4.821 4.640 -0.002 0.000 0.251 96 D C 1.261 177.182 176.300 -0.632 0.000 1.140 96 D CA -0.647 53.040 54.000 -0.522 0.000 0.855 96 D CB 1.406 42.093 40.800 -0.188 0.000 1.267 96 D HN 0.639 nan 8.370 nan 0.000 0.532 97 R N 2.068 122.083 120.500 -0.809 0.000 2.249 97 R HA -0.075 4.264 4.340 -0.002 0.000 0.230 97 R C -0.435 175.825 176.300 -0.068 0.000 1.121 97 R CA 0.956 56.826 56.100 -0.384 0.000 0.997 97 R CB -0.057 30.069 30.300 -0.290 0.000 0.867 97 R HN 0.179 nan 8.270 nan 0.000 0.465 98 D N 0.065 120.410 120.400 -0.092 0.000 2.525 98 D HA 0.208 4.847 4.640 -0.002 0.000 0.229 98 D C -0.006 176.297 176.300 0.005 0.000 1.202 98 D CA 0.215 54.203 54.000 -0.019 0.000 0.828 98 D CB 0.433 41.214 40.800 -0.031 0.000 1.008 98 D HN 0.140 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.621 119.600 0.034 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.339 55.300 0.065 0.000 0.988 99 M CB 0.000 32.640 32.600 0.066 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411