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 1m6o_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 0.000 176.146 176.117 0.049 0.000 1.063 1 I CA 0.000 61.306 61.300 0.010 0.000 1.566 1 I CB 0.000 38.007 38.000 0.011 0.000 1.214 2 Q N 0.393 120.246 119.800 0.088 0.000 2.423 2 Q HA 0.740 5.080 4.340 0.001 0.000 0.278 2 Q C -1.600 174.505 176.000 0.175 0.000 1.097 2 Q CA -0.960 54.947 55.803 0.174 0.000 0.809 2 Q CB 3.173 32.023 28.738 0.186 0.000 1.391 2 Q HN 0.411 nan 8.270 nan 0.000 0.428 3 R N 0.249 120.899 120.500 0.250 0.000 2.532 3 R HA 0.401 4.741 4.340 0.001 0.000 0.297 3 R C -0.804 175.595 176.300 0.166 0.000 0.984 3 R CA -0.489 55.722 56.100 0.185 0.000 0.884 3 R CB 2.165 32.562 30.300 0.163 0.000 1.182 3 R HN 0.436 nan 8.270 nan 0.000 0.442 4 T N 4.037 118.650 114.554 0.099 0.000 2.913 4 T HA 0.282 4.633 4.350 0.001 0.000 0.297 4 T C -2.076 172.613 174.700 -0.018 0.000 1.029 4 T CA -1.509 60.597 62.100 0.011 0.000 1.104 4 T CB 0.567 69.462 68.868 0.046 0.000 0.964 4 T HN 0.339 nan 8.240 nan 0.000 0.532 5 P HA 0.290 nan 4.420 nan 0.000 0.278 5 P C -0.879 176.425 177.300 0.006 0.000 1.238 5 P CA -0.479 62.606 63.100 -0.026 0.000 0.794 5 P CB 0.817 32.347 31.700 -0.284 0.000 0.955 6 K N 2.214 122.648 120.400 0.057 0.000 2.098 6 K HA 0.596 4.916 4.320 0.001 0.000 0.261 6 K C -0.053 176.570 176.600 0.038 0.000 0.987 6 K CA -0.661 55.655 56.287 0.048 0.000 0.916 6 K CB 0.823 33.362 32.500 0.064 0.000 1.039 6 K HN 0.447 nan 8.250 nan 0.000 0.455 7 I N 1.876 122.481 120.570 0.059 0.000 2.533 7 I HA 0.218 4.389 4.170 0.001 0.000 0.290 7 I C -0.824 175.383 176.117 0.150 0.000 1.056 7 I CA -0.704 60.646 61.300 0.083 0.000 1.057 7 I CB 2.078 40.106 38.000 0.046 0.000 1.240 7 I HN 0.396 nan 8.210 nan 0.000 0.423 8 Q N 5.126 125.074 119.800 0.247 0.000 2.304 8 Q HA 0.618 4.958 4.340 0.001 0.000 0.270 8 Q C -1.466 174.812 176.000 0.465 0.000 1.035 8 Q CA -0.807 55.196 55.803 0.334 0.000 0.781 8 Q CB 3.647 32.586 28.738 0.334 0.000 1.261 8 Q HN 0.405 nan 8.270 nan 0.000 0.444 9 V N 3.830 124.003 119.914 0.431 0.000 2.448 9 V HA 0.625 4.746 4.120 0.001 0.000 0.295 9 V C -1.008 175.425 176.094 0.565 0.000 1.025 9 V CA -0.629 61.886 62.300 0.359 0.000 0.859 9 V CB 0.380 32.366 31.823 0.271 0.000 0.988 9 V HN 0.755 nan 8.190 nan 0.000 0.431 10 Y N 1.648 122.047 120.300 0.165 0.000 2.788 10 Y HA 0.796 5.346 4.550 0.001 0.000 0.335 10 Y C -0.325 175.587 175.900 0.020 0.000 1.287 10 Y CA -1.345 56.903 58.100 0.246 0.000 1.068 10 Y CB 0.902 39.487 38.460 0.207 0.000 1.340 10 Y HN 0.539 nan 8.280 nan 0.000 0.449 11 S N 0.357 116.212 115.700 0.258 0.000 2.638 11 S HA 0.493 4.964 4.470 0.001 0.000 0.298 11 S C 0.643 175.333 174.600 0.150 0.000 1.111 11 S CA -0.600 57.666 58.200 0.109 0.000 1.027 11 S CB 2.358 65.752 63.200 0.324 0.000 1.064 11 S HN 0.996 nan 8.310 nan 0.000 0.525 12 R N 0.398 120.913 120.500 0.025 0.000 2.075 12 R HA -0.017 4.323 4.340 0.001 0.000 0.232 12 R C 0.096 176.256 176.300 -0.232 0.000 1.126 12 R CA 1.146 57.144 56.100 -0.170 0.000 0.963 12 R CB -0.138 29.929 30.300 -0.390 0.000 0.858 12 R HN 0.771 nan 8.270 nan 0.000 0.435 13 H N -0.658 118.516 119.070 0.174 0.000 2.710 13 H HA 0.357 4.914 4.556 0.001 0.000 0.361 13 H C -2.350 173.078 175.328 0.166 0.000 1.175 13 H CA -2.882 53.249 56.048 0.139 0.000 1.206 13 H CB 1.053 30.882 29.762 0.112 0.000 1.750 13 H HN -0.003 nan 8.280 nan 0.000 0.553 14 P HA 0.035 nan 4.420 nan 0.000 0.264 14 P C -0.508 176.924 177.300 0.220 0.000 1.193 14 P CA 0.040 63.268 63.100 0.213 0.000 0.763 14 P CB 0.303 32.090 31.700 0.145 0.000 0.810 15 A N 3.284 126.265 122.820 0.267 0.000 2.511 15 A HA 0.169 4.489 4.320 0.001 0.000 0.242 15 A C 0.303 177.978 177.584 0.153 0.000 1.069 15 A CA 0.384 52.587 52.037 0.275 0.000 0.763 15 A CB -0.303 18.968 19.000 0.450 0.000 1.001 15 A HN 0.611 nan 8.150 nan 0.000 0.498 16 E N 2.860 123.117 120.200 0.096 0.000 2.378 16 E HA 0.103 4.453 4.350 0.001 0.000 0.282 16 E C -1.079 175.532 176.600 0.018 0.000 0.910 16 E CA -0.738 55.692 56.400 0.050 0.000 0.816 16 E CB 0.524 30.242 29.700 0.030 0.000 1.359 16 E HN 0.797 nan 8.360 nan 0.000 0.397 17 N N 2.254 120.975 118.700 0.036 0.000 2.294 17 N HA -0.037 4.703 4.740 0.001 0.000 0.263 17 N C 0.987 176.493 175.510 -0.006 0.000 1.281 17 N CA 1.922 54.986 53.050 0.024 0.000 0.846 17 N CB 0.936 39.448 38.487 0.041 0.000 1.061 17 N HN 0.940 nan 8.380 nan 0.000 0.478 18 G N 0.943 109.725 108.800 -0.030 0.000 2.195 18 G HA2 -0.303 3.658 3.960 0.001 0.000 0.246 18 G HA3 -0.303 3.658 3.960 0.001 0.000 0.246 18 G C 0.237 175.101 174.900 -0.060 0.000 0.984 18 G CA 0.469 45.547 45.100 -0.037 0.000 0.633 18 G HN 0.609 nan 8.290 nan 0.000 0.525 19 K N 1.487 121.839 120.400 -0.079 0.000 2.240 19 K HA 0.645 4.965 4.320 0.001 0.000 0.271 19 K C 0.666 177.178 176.600 -0.147 0.000 1.018 19 K CA 0.175 56.412 56.287 -0.084 0.000 0.874 19 K CB 1.191 33.660 32.500 -0.052 0.000 1.098 19 K HN 0.231 nan 8.250 nan 0.000 0.458 20 S N 3.724 119.348 115.700 -0.127 0.000 2.563 20 S HA 0.084 4.555 4.470 0.001 0.000 0.284 20 S C -0.147 174.374 174.600 -0.131 0.000 1.331 20 S CA 0.040 58.141 58.200 -0.166 0.000 1.047 20 S CB 0.066 63.202 63.200 -0.106 0.000 0.859 20 S HN 0.796 nan 8.310 nan 0.000 0.514 21 N N 1.338 119.917 118.700 -0.201 0.000 3.449 21 N HA 0.478 5.219 4.740 0.001 0.000 0.312 21 N C -2.117 173.440 175.510 0.080 0.000 1.582 21 N CA -0.525 52.548 53.050 0.040 0.000 0.850 21 N CB 0.674 39.117 38.487 -0.073 0.000 1.822 21 N HN 0.533 nan 8.380 nan 0.000 0.577 22 F N 0.991 121.103 119.950 0.269 0.000 2.547 22 F HA 0.485 5.012 4.527 0.001 0.000 0.316 22 F C -0.230 175.516 175.800 -0.091 0.000 1.121 22 F CA -0.727 57.357 58.000 0.141 0.000 0.911 22 F CB 1.629 40.626 39.000 -0.005 0.000 1.179 22 F HN 0.224 nan 8.300 nan 0.000 0.443 23 L N 5.464 126.438 121.223 -0.415 0.000 2.264 23 L HA 0.536 4.876 4.340 0.001 0.000 0.289 23 L C -0.935 175.652 176.870 -0.471 0.000 1.044 23 L CA -0.157 54.095 54.840 -0.980 0.000 0.807 23 L CB 0.282 41.328 42.059 -1.688 0.000 1.192 23 L HN 0.451 nan 8.230 nan 0.000 0.425 24 N N 3.767 122.141 118.700 -0.543 0.000 2.319 24 N HA 0.455 5.195 4.740 0.001 0.000 0.305 24 N C -1.471 173.807 175.510 -0.385 0.000 1.103 24 N CA -0.354 52.417 53.050 -0.466 0.000 0.815 24 N CB 1.962 39.936 38.487 -0.855 0.000 1.288 24 N HN 0.632 nan 8.380 nan 0.000 0.493 25 c N 3.010 121.575 118.600 -0.059 0.000 2.383 25 c HA 0.426 4.997 4.570 0.001 0.000 0.330 25 c C -1.187 173.091 174.090 0.313 0.000 1.168 25 c CA -0.742 55.649 56.329 0.104 0.000 1.374 25 c CB -1.158 41.392 42.510 0.066 0.000 2.014 25 c HN 0.685 nan 8.230 nan 0.000 0.439 26 Y N 6.688 127.149 120.300 0.269 0.000 2.353 26 Y HA 0.604 5.154 4.550 0.001 0.000 0.340 26 Y C -0.132 175.935 175.900 0.279 0.000 0.972 26 Y CA -0.616 57.679 58.100 0.326 0.000 1.157 26 Y CB 1.292 39.995 38.460 0.406 0.000 1.157 26 Y HN 0.668 nan 8.280 nan 0.000 0.495 27 V N 3.627 123.514 119.914 -0.045 0.000 2.459 27 V HA 0.944 5.065 4.120 0.001 0.000 0.295 27 V C -0.473 175.602 176.094 -0.031 0.000 1.029 27 V CA -0.267 62.004 62.300 -0.049 0.000 0.874 27 V CB 0.850 32.637 31.823 -0.061 0.000 0.985 27 V HN 0.852 nan 8.190 nan 0.000 0.438 28 S N 1.670 117.402 115.700 0.053 0.000 2.656 28 S HA 0.835 5.305 4.470 0.001 0.000 0.273 28 S C 0.661 175.389 174.600 0.213 0.000 1.168 28 S CA 0.009 58.268 58.200 0.097 0.000 0.817 28 S CB 1.132 64.208 63.200 -0.208 0.000 1.146 28 S HN 2.620 nan 8.310 nan 0.000 0.475 29 G N 0.308 109.167 108.800 0.098 0.000 2.168 29 G HA2 -0.211 3.749 3.960 0.001 0.000 0.257 29 G HA3 -0.211 3.749 3.960 0.001 0.000 0.257 29 G C -0.178 174.800 174.900 0.130 0.000 0.997 29 G CA 0.796 45.947 45.100 0.086 0.000 0.708 29 G HN 1.629 nan 8.290 nan 0.000 0.520 30 F N -1.107 118.889 119.950 0.077 0.000 2.440 30 F HA 0.909 5.436 4.527 0.001 0.000 0.328 30 F C 0.117 176.092 175.800 0.292 0.000 1.070 30 F CA -1.700 56.324 58.000 0.040 0.000 1.011 30 F CB 1.489 40.345 39.000 -0.241 0.000 1.226 30 F HN 0.184 nan 8.300 nan 0.000 0.491 31 H N 1.335 120.656 119.070 0.419 0.000 3.151 31 H HA 0.278 4.834 4.556 0.001 0.000 0.333 31 H C -3.034 172.577 175.328 0.470 0.000 1.093 31 H CA -1.397 54.920 56.048 0.449 0.000 1.342 31 H CB 2.907 32.795 29.762 0.210 0.000 1.983 31 H HN 0.508 nan 8.280 nan 0.000 0.503 32 P HA -0.000 nan 4.420 nan 0.000 0.282 32 P C 0.723 178.148 177.300 0.209 0.000 1.286 32 P CA 0.028 63.239 63.100 0.185 0.000 0.777 32 P CB 0.865 32.629 31.700 0.106 0.000 1.184 33 S N -2.255 113.294 115.700 -0.251 0.000 2.428 33 S HA -0.043 4.427 4.470 0.001 0.000 0.230 33 S C 0.576 175.169 174.600 -0.012 0.000 1.014 33 S CA 0.325 58.250 58.200 -0.459 0.000 0.957 33 S CB -0.864 61.597 63.200 -1.232 0.000 0.784 33 S HN 0.347 nan 8.310 nan 0.000 0.499 34 D N 1.681 122.055 120.400 -0.044 0.000 2.458 34 D HA 0.419 5.059 4.640 0.001 0.000 0.243 34 D C -0.410 175.886 176.300 -0.006 0.000 1.146 34 D CA 0.609 54.580 54.000 -0.049 0.000 0.877 34 D CB 0.747 41.491 40.800 -0.093 0.000 1.176 34 D HN 0.425 nan 8.370 nan 0.000 0.461 35 I N 0.918 121.459 120.570 -0.048 0.000 2.842 35 I HA 0.146 4.316 4.170 0.001 0.000 0.297 35 I C -1.434 174.601 176.117 -0.136 0.000 1.380 35 I CA -0.642 60.591 61.300 -0.112 0.000 1.018 35 I CB 2.253 40.040 38.000 -0.356 0.000 1.311 35 I HN 0.142 nan 8.210 nan 0.000 0.439 36 E N 5.919 126.022 120.200 -0.162 0.000 2.176 36 E HA 0.666 5.017 4.350 0.001 0.000 0.267 36 E C -1.927 174.504 176.600 -0.282 0.000 0.893 36 E CA -0.615 55.682 56.400 -0.172 0.000 0.761 36 E CB 1.946 31.577 29.700 -0.114 0.000 1.133 36 E HN 0.397 nan 8.360 nan 0.000 0.409 37 V N 4.635 124.285 119.914 -0.439 0.000 2.638 37 V HA 0.401 4.521 4.120 0.001 0.000 0.306 37 V C -0.818 175.009 176.094 -0.445 0.000 1.052 37 V CA -0.913 61.019 62.300 -0.613 0.000 0.885 37 V CB 2.023 33.056 31.823 -1.318 0.000 0.999 37 V HN 0.719 nan 8.190 nan 0.000 0.424 38 D N 3.820 124.066 120.400 -0.258 0.000 2.575 38 D HA 0.587 5.227 4.640 0.001 0.000 0.236 38 D C -0.849 175.395 176.300 -0.094 0.000 1.075 38 D CA -0.350 53.570 54.000 -0.133 0.000 0.860 38 D CB 3.031 43.782 40.800 -0.081 0.000 1.475 38 D HN 0.293 nan 8.370 nan 0.000 0.474 39 L N 1.778 122.973 121.223 -0.048 0.000 2.295 39 L HA 0.482 4.823 4.340 0.001 0.000 0.285 39 L C -0.307 176.567 176.870 0.005 0.000 1.035 39 L CA -0.691 54.132 54.840 -0.029 0.000 0.806 39 L CB 1.117 43.150 42.059 -0.044 0.000 1.214 39 L HN 0.122 nan 8.230 nan 0.000 0.426 40 L N 3.710 124.952 121.223 0.032 0.000 2.334 40 L HA 0.549 4.890 4.340 0.001 0.000 0.276 40 L C -0.292 176.604 176.870 0.044 0.000 1.014 40 L CA -0.677 54.181 54.840 0.030 0.000 0.815 40 L CB 2.017 44.080 42.059 0.008 0.000 1.268 40 L HN 0.512 nan 8.230 nan 0.000 0.428 41 K N 3.287 123.668 120.400 -0.032 0.000 2.483 41 K HA 0.270 4.590 4.320 0.001 0.000 0.256 41 K C -0.508 175.975 176.600 -0.196 0.000 0.961 41 K CA -0.464 55.686 56.287 -0.229 0.000 0.873 41 K CB 0.579 33.029 32.500 -0.083 0.000 1.107 41 K HN 0.647 nan 8.250 nan 0.000 0.432 42 N N 3.368 121.924 118.700 -0.240 0.000 2.725 42 N HA -0.213 4.528 4.740 0.001 0.000 0.251 42 N C 0.540 176.008 175.510 -0.070 0.000 1.031 42 N CA 1.444 54.415 53.050 -0.132 0.000 0.720 42 N CB -1.206 37.212 38.487 -0.115 0.000 0.930 42 N HN 1.122 nan 8.380 nan 0.000 0.543 43 G N -1.509 107.259 108.800 -0.053 0.000 2.234 43 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 43 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 43 G C -0.120 174.766 174.900 -0.024 0.000 0.987 43 G CA 0.791 45.874 45.100 -0.029 0.000 0.625 43 G HN 0.460 nan 8.290 nan 0.000 0.532 44 E N 0.244 120.426 120.200 -0.030 0.000 2.214 44 E HA 0.462 4.812 4.350 0.001 0.000 0.274 44 E C 0.467 177.061 176.600 -0.011 0.000 0.977 44 E CA -0.966 55.422 56.400 -0.019 0.000 0.827 44 E CB 1.192 30.882 29.700 -0.018 0.000 1.130 44 E HN 0.431 nan 8.360 nan 0.000 0.394 45 R N 2.489 122.984 120.500 -0.008 0.000 2.489 45 R HA 0.175 4.515 4.340 0.001 0.000 0.287 45 R C -0.030 176.273 176.300 0.005 0.000 1.053 45 R CA -0.169 55.929 56.100 -0.005 0.000 1.036 45 R CB 0.192 30.487 30.300 -0.009 0.000 0.966 45 R HN 0.474 nan 8.270 nan 0.000 0.432 46 I N 3.917 124.494 120.570 0.012 0.000 2.441 46 I HA 0.063 4.233 4.170 0.001 0.000 0.287 46 I C 0.602 176.724 176.117 0.007 0.000 1.049 46 I CA 0.033 61.344 61.300 0.019 0.000 1.381 46 I CB 1.256 39.273 38.000 0.029 0.000 1.409 46 I HN 0.554 nan 8.210 nan 0.000 0.523 47 E N 5.451 125.654 120.200 0.005 0.000 2.349 47 E HA 0.186 4.537 4.350 0.001 0.000 0.265 47 E C -0.223 176.371 176.600 -0.010 0.000 1.064 47 E CA -0.557 55.843 56.400 -0.000 0.000 0.886 47 E CB 0.610 30.310 29.700 -0.000 0.000 1.036 47 E HN 0.367 nan 8.360 nan 0.000 0.413 48 K N -0.629 119.763 120.400 -0.013 0.000 3.069 48 K HA -0.173 4.147 4.320 0.001 0.000 0.267 48 K C -0.631 175.933 176.600 -0.060 0.000 1.082 48 K CA -0.082 56.186 56.287 -0.031 0.000 0.782 48 K CB -1.740 30.742 32.500 -0.030 0.000 1.230 48 K HN 0.201 nan 8.250 nan 0.000 0.488 49 V N 1.458 121.346 119.914 -0.043 0.000 2.740 49 V HA 0.003 4.124 4.120 0.001 0.000 0.303 49 V C 1.013 177.013 176.094 -0.156 0.000 1.054 49 V CA 0.425 62.679 62.300 -0.077 0.000 1.106 49 V CB 1.128 32.965 31.823 0.023 0.000 0.957 49 V HN 0.186 nan 8.190 nan 0.000 0.486 50 E N 2.679 122.630 120.200 -0.415 0.000 2.243 50 E HA 0.688 5.039 4.350 0.001 0.000 0.260 50 E C -1.195 174.995 176.600 -0.683 0.000 0.985 50 E CA -0.698 55.337 56.400 -0.609 0.000 0.858 50 E CB 1.924 31.171 29.700 -0.756 0.000 1.210 50 E HN 0.971 nan 8.360 nan 0.000 0.411 51 H N -2.480 116.318 119.070 -0.455 0.000 3.016 51 H HA 0.409 4.966 4.556 0.001 0.000 0.362 51 H C -0.857 174.432 175.328 -0.064 0.000 1.233 51 H CA -1.069 54.738 56.048 -0.402 0.000 1.124 51 H CB 0.589 29.686 29.762 -1.110 0.000 1.850 51 H HN 0.414 nan 8.280 nan 0.000 0.549 52 S N 0.368 116.211 115.700 0.239 0.000 2.608 52 S HA 0.157 4.627 4.470 0.001 0.000 0.261 52 S C -0.332 174.399 174.600 0.217 0.000 1.314 52 S CA -0.725 57.602 58.200 0.210 0.000 0.992 52 S CB 0.408 63.736 63.200 0.214 0.000 0.935 52 S HN 0.670 nan 8.310 nan 0.000 0.564 53 D N 0.949 121.427 120.400 0.130 0.000 2.351 53 D HA 0.177 4.818 4.640 0.001 0.000 0.251 53 D C 0.082 176.418 176.300 0.059 0.000 1.137 53 D CA -0.373 53.684 54.000 0.096 0.000 0.879 53 D CB 0.708 41.540 40.800 0.054 0.000 1.181 53 D HN 0.467 nan 8.370 nan 0.000 0.448 54 L N 2.423 123.676 121.223 0.049 0.000 2.667 54 L HA -0.062 4.278 4.340 0.001 0.000 0.278 54 L C -0.288 176.577 176.870 -0.009 0.000 1.217 54 L CA 1.016 55.869 54.840 0.021 0.000 0.935 54 L CB -0.169 41.895 42.059 0.009 0.000 1.193 54 L HN 0.235 nan 8.230 nan 0.000 0.493 55 S N 4.285 119.883 115.700 -0.170 0.000 2.697 55 S HA 0.859 5.329 4.470 0.001 0.000 0.289 55 S C -0.986 173.344 174.600 -0.450 0.000 1.149 55 S CA -0.384 57.564 58.200 -0.421 0.000 0.850 55 S CB 1.724 64.513 63.200 -0.685 0.000 1.151 55 S HN 0.536 nan 8.310 nan 0.000 0.491 56 F N -1.396 118.318 119.950 -0.393 0.000 2.662 56 F HA 0.841 5.369 4.527 0.001 0.000 0.312 56 F C -0.243 175.560 175.800 0.005 0.000 1.113 56 F CA -0.978 56.860 58.000 -0.270 0.000 0.951 56 F CB 0.690 39.454 39.000 -0.393 0.000 1.344 56 F HN 0.426 nan 8.300 nan 0.000 0.462 57 S N 0.344 116.229 115.700 0.307 0.000 2.671 57 S HA 0.307 4.778 4.470 0.001 0.000 0.272 57 S C 0.876 175.477 174.600 0.001 0.000 1.174 57 S CA -0.895 57.405 58.200 0.168 0.000 1.004 57 S CB 1.156 64.435 63.200 0.132 0.000 1.077 57 S HN 0.696 nan 8.310 nan 0.000 0.553 58 K N 0.874 121.210 120.400 -0.107 0.000 2.209 58 K HA -0.129 4.192 4.320 0.001 0.000 0.204 58 K C 0.712 177.058 176.600 -0.424 0.000 1.048 58 K CA 1.497 57.623 56.287 -0.270 0.000 0.940 58 K CB -0.265 32.127 32.500 -0.180 0.000 0.729 58 K HN 0.605 nan 8.250 nan 0.000 0.451 59 D N -1.539 118.722 120.400 -0.233 0.000 2.325 59 D HA -0.094 4.547 4.640 0.001 0.000 0.225 59 D C -0.230 176.044 176.300 -0.043 0.000 1.096 59 D CA -0.216 53.688 54.000 -0.160 0.000 0.844 59 D CB -0.496 40.285 40.800 -0.032 0.000 0.925 59 D HN 0.350 nan 8.370 nan 0.000 0.513 60 W N 0.097 121.350 121.300 -0.078 0.000 2.062 60 W HA -0.291 4.369 4.660 0.000 0.000 0.257 60 W C 0.320 176.590 176.519 -0.414 0.000 1.024 60 W CA 0.474 57.638 57.345 -0.302 0.000 0.471 60 W CB -2.469 26.777 29.460 -0.356 0.000 2.039 60 W HN 0.200 nan 8.180 nan 0.000 1.321 61 S N 0.608 116.274 115.700 -0.057 0.000 2.580 61 S HA 0.607 5.078 4.470 0.001 0.000 0.274 61 S C -0.137 174.275 174.600 -0.313 0.000 1.329 61 S CA -0.685 57.430 58.200 -0.142 0.000 1.036 61 S CB 0.864 64.056 63.200 -0.013 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.547 121.275 119.950 -0.369 0.000 2.378 62 F HA 0.559 5.086 4.527 0.001 0.000 0.319 62 F C 0.218 175.653 175.800 -0.607 0.000 1.155 62 F CA -0.570 57.074 58.000 -0.593 0.000 1.157 62 F CB 0.679 39.096 39.000 -0.970 0.000 1.252 62 F HN 0.762 nan 8.300 nan 0.000 0.550 63 Y N -0.430 119.844 120.300 -0.044 0.000 2.513 63 Y HA 0.809 5.359 4.550 0.001 0.000 0.340 63 Y C -2.107 173.941 175.900 0.247 0.000 1.055 63 Y CA -1.934 56.208 58.100 0.071 0.000 1.020 63 Y CB 0.913 39.404 38.460 0.051 0.000 1.301 63 Y HN 0.487 nan 8.280 nan 0.000 0.453 64 L N 3.969 125.492 121.223 0.500 0.000 2.434 64 L HA 0.586 4.926 4.340 0.001 0.000 0.260 64 L C -1.686 175.495 176.870 0.519 0.000 0.983 64 L CA -1.144 53.963 54.840 0.445 0.000 0.820 64 L CB 2.636 44.922 42.059 0.379 0.000 1.361 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 1.896 123.395 121.223 0.461 0.000 2.325 65 L HA 0.549 4.890 4.340 0.001 0.000 0.281 65 L C -1.450 175.645 176.870 0.376 0.000 1.004 65 L CA 0.008 55.142 54.840 0.490 0.000 0.823 65 L CB 1.027 43.315 42.059 0.382 0.000 1.236 65 L HN 0.264 nan 8.230 nan 0.000 0.415 66 Y N 5.488 125.972 120.300 0.306 0.000 2.360 66 Y HA 0.631 5.182 4.550 0.002 0.000 0.337 66 Y C -0.578 175.450 175.900 0.212 0.000 1.039 66 Y CA -0.133 58.095 58.100 0.213 0.000 1.109 66 Y CB 1.433 39.946 38.460 0.088 0.000 1.201 66 Y HN 0.598 nan 8.280 nan 0.000 0.458 67 Y N -0.784 119.585 120.300 0.114 0.000 2.609 67 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 67 Y C -0.957 174.984 175.900 0.069 0.000 1.129 67 Y CA -1.395 56.734 58.100 0.049 0.000 1.040 67 Y CB 1.790 40.281 38.460 0.051 0.000 1.310 67 Y HN 0.520 nan 8.280 nan 0.000 0.460 68 T N 0.574 115.202 114.554 0.124 0.000 2.885 68 T HA 0.322 4.672 4.350 0.001 0.000 0.322 68 T C -1.644 173.003 174.700 -0.087 0.000 1.387 68 T CA -0.733 61.369 62.100 0.004 0.000 1.041 68 T CB 1.510 70.325 68.868 -0.089 0.000 1.287 68 T HN 0.808 nan 8.240 nan 0.000 0.491 69 E N 1.890 121.937 120.200 -0.254 0.000 2.366 69 E HA 0.563 4.914 4.350 0.001 0.000 0.266 69 E C -0.765 175.770 176.600 -0.109 0.000 1.051 69 E CA -0.301 55.790 56.400 -0.515 0.000 0.884 69 E CB 0.704 30.072 29.700 -0.553 0.000 1.006 69 E HN 0.449 nan 8.360 nan 0.000 0.417 70 F N -1.735 117.973 119.950 -0.404 0.000 2.719 70 F HA 0.375 4.902 4.527 0.001 0.000 0.309 70 F C -1.383 174.273 175.800 -0.240 0.000 1.138 70 F CA -1.183 56.635 58.000 -0.305 0.000 0.943 70 F CB 1.083 39.801 39.000 -0.470 0.000 1.304 70 F HN 0.095 nan 8.300 nan 0.000 0.445 71 T N 4.542 118.842 114.554 -0.424 0.000 2.977 71 T HA 0.421 4.771 4.350 0.001 0.000 0.346 71 T C -2.788 171.687 174.700 -0.375 0.000 1.140 71 T CA -1.091 60.739 62.100 -0.450 0.000 1.040 71 T CB 0.918 69.677 68.868 -0.183 0.000 1.046 71 T HN 0.502 nan 8.240 nan 0.000 0.494 72 P HA 0.190 nan 4.420 nan 0.000 0.268 72 P C -0.125 177.219 177.300 0.073 0.000 1.205 72 P CA -0.034 63.004 63.100 -0.104 0.000 0.771 72 P CB 0.748 32.423 31.700 -0.042 0.000 0.858 73 T N -1.974 112.706 114.554 0.209 0.000 2.831 73 T HA 0.266 4.617 4.350 0.001 0.000 0.287 73 T C 0.901 175.696 174.700 0.158 0.000 1.070 73 T CA -0.580 61.603 62.100 0.138 0.000 1.010 73 T CB 1.576 70.511 68.868 0.111 0.000 1.264 73 T HN 0.251 nan 8.240 nan 0.000 0.532 74 E N 0.549 120.808 120.200 0.099 0.000 2.107 74 E HA -0.096 4.255 4.350 0.001 0.000 0.191 74 E C 1.895 178.543 176.600 0.081 0.000 0.982 74 E CA 1.387 57.835 56.400 0.080 0.000 0.809 74 E CB -0.056 29.673 29.700 0.049 0.000 0.756 74 E HN 0.802 nan 8.360 nan 0.000 0.459 75 K N 0.094 120.538 120.400 0.074 0.000 2.067 75 K HA 0.002 4.322 4.320 0.001 0.000 0.203 75 K C 0.452 177.087 176.600 0.059 0.000 1.048 75 K CA 0.381 56.701 56.287 0.054 0.000 0.954 75 K CB -0.290 32.231 32.500 0.035 0.000 0.737 75 K HN -0.176 nan 8.250 nan 0.000 0.444 76 D N 2.924 123.371 120.400 0.077 0.000 2.533 76 D HA -0.012 4.628 4.640 0.001 0.000 0.236 76 D C -0.551 175.766 176.300 0.028 0.000 1.137 76 D CA 0.881 54.889 54.000 0.013 0.000 0.867 76 D CB 0.677 41.518 40.800 0.069 0.000 1.170 76 D HN 0.275 nan 8.370 nan 0.000 0.474 77 E N 1.429 121.548 120.200 -0.135 0.000 2.183 77 E HA 0.351 4.702 4.350 0.001 0.000 0.271 77 E C -0.807 175.661 176.600 -0.221 0.000 0.919 77 E CA -0.644 55.741 56.400 -0.025 0.000 0.781 77 E CB 1.337 31.035 29.700 -0.004 0.000 1.140 77 E HN 0.335 nan 8.360 nan 0.000 0.402 78 Y N 0.470 120.938 120.300 0.280 0.000 2.524 78 Y HA 0.717 5.267 4.550 0.001 0.000 0.344 78 Y C 0.100 176.110 175.900 0.183 0.000 1.012 78 Y CA -0.639 57.572 58.100 0.184 0.000 1.068 78 Y CB 2.305 40.825 38.460 0.098 0.000 1.249 78 Y HN 0.622 nan 8.280 nan 0.000 0.468 79 A N 0.310 123.271 122.820 0.236 0.000 2.564 79 A HA 0.681 5.002 4.320 0.001 0.000 0.291 79 A C -1.966 175.665 177.584 0.079 0.000 1.102 79 A CA -0.740 51.394 52.037 0.161 0.000 0.660 79 A CB 1.076 20.142 19.000 0.110 0.000 1.283 79 A HN 0.824 nan 8.150 nan 0.000 0.430 80 c N 0.454 119.087 118.600 0.055 0.000 2.441 80 c HA 0.842 5.412 4.570 0.001 0.000 0.318 80 c C -0.129 173.950 174.090 -0.019 0.000 1.222 80 c CA -0.446 55.883 56.329 0.000 0.000 1.474 80 c CB 0.582 43.095 42.510 0.005 0.000 2.125 80 c HN 0.902 nan 8.230 nan 0.000 0.479 81 R N 4.602 125.068 120.500 -0.057 0.000 2.387 81 R HA 0.786 5.127 4.340 0.001 0.000 0.314 81 R C -1.633 174.600 176.300 -0.111 0.000 0.958 81 R CA -0.307 55.756 56.100 -0.063 0.000 0.846 81 R CB 1.319 31.587 30.300 -0.052 0.000 1.147 81 R HN 0.658 nan 8.270 nan 0.000 0.447 82 V N 4.256 124.110 119.914 -0.100 0.000 2.656 82 V HA 0.424 4.544 4.120 0.001 0.000 0.307 82 V C -0.541 175.495 176.094 -0.096 0.000 1.051 82 V CA -0.899 61.319 62.300 -0.137 0.000 0.893 82 V CB 1.902 33.634 31.823 -0.151 0.000 0.999 82 V HN 0.864 nan 8.190 nan 0.000 0.426 83 N N 1.901 120.540 118.700 -0.102 0.000 2.238 83 N HA 0.546 5.286 4.740 0.001 0.000 0.302 83 N C -1.621 173.881 175.510 -0.014 0.000 1.072 83 N CA -0.551 52.468 53.050 -0.052 0.000 0.792 83 N CB 1.587 40.039 38.487 -0.058 0.000 1.425 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 2.225 121.232 119.070 -0.104 0.000 3.037 84 H HA 0.091 4.648 4.556 0.001 0.000 0.355 84 H C 0.096 175.400 175.328 -0.040 0.000 1.263 84 H CA -0.527 55.464 56.048 -0.094 0.000 1.129 84 H CB 2.053 31.747 29.762 -0.113 0.000 1.861 84 H HN 0.374 nan 8.280 nan 0.000 0.546 85 V N 2.961 122.591 119.914 -0.473 0.000 2.546 85 V HA -0.230 3.890 4.120 0.001 0.000 0.254 85 V C 2.075 178.144 176.094 -0.043 0.000 1.076 85 V CA 3.110 65.269 62.300 -0.234 0.000 1.087 85 V CB -0.677 30.984 31.823 -0.270 0.000 0.674 85 V HN 0.906 nan 8.190 nan 0.000 0.470 86 T N -2.097 112.537 114.554 0.133 0.000 3.085 86 T HA 0.144 4.495 4.350 0.001 0.000 0.263 86 T C 0.563 175.334 174.700 0.118 0.000 1.127 86 T CA 0.279 62.492 62.100 0.189 0.000 1.103 86 T CB -0.398 68.656 68.868 0.310 0.000 0.921 86 T HN 0.387 nan 8.240 nan 0.000 0.510 87 L N 2.271 123.552 121.223 0.097 0.000 2.296 87 L HA 0.414 4.755 4.340 0.001 0.000 0.286 87 L C 1.595 178.479 176.870 0.023 0.000 1.023 87 L CA -0.716 54.155 54.840 0.052 0.000 0.812 87 L CB 1.815 43.901 42.059 0.045 0.000 1.223 87 L HN 0.159 nan 8.230 nan 0.000 0.421 88 S N 1.701 117.411 115.700 0.017 0.000 2.402 88 S HA -0.021 4.450 4.470 0.001 0.000 0.229 88 S C 0.578 175.179 174.600 0.001 0.000 1.021 88 S CA 0.443 58.647 58.200 0.007 0.000 0.974 88 S CB 0.014 63.219 63.200 0.008 0.000 0.800 88 S HN 0.729 nan 8.310 nan 0.000 0.484 89 Q N 0.690 120.491 119.800 0.002 0.000 2.421 89 Q HA 0.509 4.849 4.340 0.001 0.000 0.280 89 Q C -3.147 172.849 176.000 -0.007 0.000 1.085 89 Q CA -2.559 53.242 55.803 -0.004 0.000 0.807 89 Q CB 1.760 30.497 28.738 -0.003 0.000 1.405 89 Q HN 0.077 nan 8.270 nan 0.000 0.419 90 P HA -0.051 nan 4.420 nan 0.000 0.265 90 P C -1.114 176.176 177.300 -0.017 0.000 1.193 90 P CA 0.229 63.315 63.100 -0.023 0.000 0.765 90 P CB 0.463 32.145 31.700 -0.030 0.000 0.823 91 K N 3.763 124.150 120.400 -0.021 0.000 2.183 91 K HA 0.426 4.747 4.320 0.001 0.000 0.274 91 K C -0.750 175.843 176.600 -0.012 0.000 1.009 91 K CA -0.501 55.779 56.287 -0.012 0.000 0.888 91 K CB 0.427 32.921 32.500 -0.010 0.000 1.078 91 K HN 0.401 nan 8.250 nan 0.000 0.459 92 I N 4.685 125.256 120.570 0.001 0.000 2.362 92 I HA 0.225 4.396 4.170 0.001 0.000 0.289 92 I C -0.728 175.407 176.117 0.030 0.000 0.994 92 I CA -1.156 60.150 61.300 0.010 0.000 1.158 92 I CB 1.902 39.909 38.000 0.011 0.000 1.315 92 I HN 0.267 nan 8.210 nan 0.000 0.451 93 V N 6.106 126.047 119.914 0.044 0.000 2.384 93 V HA 0.299 4.419 4.120 0.001 0.000 0.287 93 V C 0.116 176.275 176.094 0.109 0.000 1.020 93 V CA -0.826 61.518 62.300 0.073 0.000 0.850 93 V CB 1.661 33.534 31.823 0.085 0.000 0.987 93 V HN 0.565 nan 8.190 nan 0.000 0.436 94 K N 4.003 124.471 120.400 0.113 0.000 2.270 94 K HA 0.177 4.498 4.320 0.001 0.000 0.276 94 K C -0.813 175.924 176.600 0.229 0.000 1.023 94 K CA -0.357 56.020 56.287 0.151 0.000 0.955 94 K CB 0.524 33.083 32.500 0.098 0.000 0.975 94 K HN 0.614 nan 8.250 nan 0.000 0.471 95 W N 4.965 126.325 121.300 0.101 0.000 2.304 95 W HA 0.243 4.904 4.660 0.002 0.000 0.313 95 W C -0.746 175.847 176.519 0.124 0.000 1.323 95 W CA -0.406 57.011 57.345 0.120 0.000 1.223 95 W CB 0.519 30.066 29.460 0.144 0.000 1.237 95 W HN 0.516 nan 8.180 nan 0.000 0.535 96 D N 6.307 126.488 120.400 -0.365 0.000 2.505 96 D HA 0.123 4.764 4.640 0.001 0.000 0.250 96 D C 1.286 177.206 176.300 -0.635 0.000 1.164 96 D CA -0.499 53.223 54.000 -0.464 0.000 0.870 96 D CB 1.140 41.848 40.800 -0.154 0.000 1.160 96 D HN 0.706 nan 8.370 nan 0.000 0.549 97 R N 2.038 121.982 120.500 -0.927 0.000 2.397 97 R HA -0.068 4.273 4.340 0.001 0.000 0.213 97 R C -0.341 175.885 176.300 -0.124 0.000 1.102 97 R CA 0.903 56.707 56.100 -0.493 0.000 1.040 97 R CB 0.074 30.120 30.300 -0.424 0.000 0.844 97 R HN 0.141 nan 8.270 nan 0.000 0.478 98 D N -0.012 120.311 120.400 -0.128 0.000 2.501 98 D HA 0.215 4.856 4.640 0.001 0.000 0.226 98 D C 0.020 176.315 176.300 -0.008 0.000 1.198 98 D CA 0.170 54.145 54.000 -0.041 0.000 0.830 98 D CB 0.523 41.293 40.800 -0.050 0.000 1.014 98 D HN 0.150 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.613 119.600 0.021 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.054 0.000 0.988 99 M CB 0.000 32.632 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411