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 3m17_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 0.000 176.134 176.117 0.028 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 1 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 2 Q N 2.074 121.931 119.800 0.095 0.000 2.316 2 Q HA 0.700 5.040 4.340 0.001 0.000 0.264 2 Q C -1.107 175.011 176.000 0.196 0.000 0.987 2 Q CA -0.886 55.034 55.803 0.196 0.000 0.852 2 Q CB 2.742 31.583 28.738 0.173 0.000 1.287 2 Q HN 0.497 nan 8.270 nan 0.000 0.448 3 R N 0.987 121.658 120.500 0.284 0.000 2.534 3 R HA 0.335 4.675 4.340 0.001 0.000 0.301 3 R C -0.393 176.034 176.300 0.212 0.000 0.961 3 R CA -0.557 55.674 56.100 0.219 0.000 0.871 3 R CB 2.055 32.478 30.300 0.205 0.000 1.170 3 R HN 0.446 nan 8.270 nan 0.000 0.446 4 T N 4.335 118.972 114.554 0.138 0.000 2.851 4 T HA 0.230 4.580 4.350 0.001 0.000 0.298 4 T C -1.988 172.737 174.700 0.042 0.000 0.977 4 T CA -1.546 60.599 62.100 0.075 0.000 1.126 4 T CB 0.588 69.500 68.868 0.073 0.000 0.916 4 T HN 0.317 nan 8.240 nan 0.000 0.529 5 P HA 0.216 nan 4.420 nan 0.000 0.272 5 P C -0.819 176.484 177.300 0.004 0.000 1.223 5 P CA -0.337 62.743 63.100 -0.033 0.000 0.784 5 P CB 0.589 32.086 31.700 -0.337 0.000 0.923 6 K N 2.428 122.854 120.400 0.043 0.000 2.182 6 K HA 0.504 4.824 4.320 0.001 0.000 0.262 6 K C -0.755 175.846 176.600 0.002 0.000 0.957 6 K CA -0.786 55.518 56.287 0.028 0.000 0.842 6 K CB 0.563 33.092 32.500 0.048 0.000 1.099 6 K HN 0.395 nan 8.250 nan 0.000 0.438 7 I N 3.818 124.402 120.570 0.024 0.000 2.389 7 I HA 0.235 4.406 4.170 0.001 0.000 0.288 7 I C -0.572 175.612 176.117 0.111 0.000 0.999 7 I CA -0.653 60.669 61.300 0.037 0.000 1.129 7 I CB 1.927 39.934 38.000 0.011 0.000 1.288 7 I HN 0.495 nan 8.210 nan 0.000 0.444 8 Q N 5.136 125.047 119.800 0.185 0.000 2.353 8 Q HA 0.723 5.064 4.340 0.001 0.000 0.268 8 Q C -1.342 174.798 176.000 0.233 0.000 1.045 8 Q CA -0.904 55.076 55.803 0.295 0.000 0.811 8 Q CB 3.491 32.523 28.738 0.490 0.000 1.305 8 Q HN 0.419 nan 8.270 nan 0.000 0.447 9 V N 3.103 123.172 119.914 0.260 0.000 2.531 9 V HA 0.627 4.748 4.120 0.001 0.000 0.301 9 V C -1.157 175.165 176.094 0.381 0.000 1.034 9 V CA -0.805 61.578 62.300 0.139 0.000 0.865 9 V CB 0.446 32.377 31.823 0.180 0.000 0.995 9 V HN 0.771 nan 8.190 nan 0.000 0.424 10 Y N 1.538 121.956 120.300 0.196 0.000 2.656 10 Y HA 0.803 5.353 4.550 0.001 0.000 0.334 10 Y C -0.211 175.740 175.900 0.084 0.000 1.179 10 Y CA -1.147 57.135 58.100 0.303 0.000 1.050 10 Y CB 1.182 39.775 38.460 0.221 0.000 1.308 10 Y HN 0.559 nan 8.280 nan 0.000 0.456 11 S N 0.949 116.907 115.700 0.430 0.000 2.617 11 S HA 0.442 4.913 4.470 0.001 0.000 0.283 11 S C 0.723 175.491 174.600 0.281 0.000 1.189 11 S CA -0.741 57.615 58.200 0.260 0.000 1.036 11 S CB 2.147 65.587 63.200 0.401 0.000 1.014 11 S HN 0.981 nan 8.310 nan 0.000 0.522 12 R N 0.529 121.120 120.500 0.152 0.000 2.073 12 R HA -0.047 4.294 4.340 0.001 0.000 0.234 12 R C 0.057 176.222 176.300 -0.226 0.000 1.134 12 R CA 1.196 57.251 56.100 -0.075 0.000 0.952 12 R CB -0.209 29.951 30.300 -0.234 0.000 0.850 12 R HN 0.768 nan 8.270 nan 0.000 0.433 13 H N -0.478 118.689 119.070 0.163 0.000 2.670 13 H HA 0.350 4.907 4.556 0.001 0.000 0.361 13 H C -2.300 173.124 175.328 0.161 0.000 1.169 13 H CA -2.778 53.345 56.048 0.125 0.000 1.198 13 H CB 1.258 31.077 29.762 0.095 0.000 1.700 13 H HN 0.031 nan 8.280 nan 0.000 0.542 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C -0.559 176.873 177.300 0.221 0.000 1.179 14 P CA 0.077 63.304 63.100 0.211 0.000 0.763 14 P CB 0.376 32.160 31.700 0.140 0.000 0.806 15 A N 3.295 126.266 122.820 0.252 0.000 2.454 15 A HA 0.209 4.530 4.320 0.001 0.000 0.260 15 A C 0.081 177.753 177.584 0.146 0.000 1.106 15 A CA 0.047 52.241 52.037 0.262 0.000 0.780 15 A CB -0.220 19.019 19.000 0.398 0.000 1.044 15 A HN 0.540 nan 8.150 nan 0.000 0.498 16 E N 2.605 122.865 120.200 0.099 0.000 2.244 16 E HA 0.154 4.504 4.350 0.001 0.000 0.260 16 E C -0.992 175.631 176.600 0.038 0.000 0.884 16 E CA -1.003 55.431 56.400 0.056 0.000 0.777 16 E CB 1.197 30.915 29.700 0.030 0.000 1.197 16 E HN 0.717 nan 8.360 nan 0.000 0.416 17 N N 1.351 120.082 118.700 0.052 0.000 2.357 17 N HA -0.034 4.706 4.740 0.001 0.000 0.257 17 N C 1.098 176.617 175.510 0.015 0.000 1.250 17 N CA 1.535 54.614 53.050 0.047 0.000 0.862 17 N CB 0.886 39.407 38.487 0.055 0.000 1.066 17 N HN 0.949 nan 8.380 nan 0.000 0.468 18 G N 1.082 109.881 108.800 -0.000 0.000 2.179 18 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 18 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 18 G C 0.211 175.086 174.900 -0.041 0.000 0.977 18 G CA 0.539 45.630 45.100 -0.015 0.000 0.641 18 G HN 0.649 nan 8.290 nan 0.000 0.533 19 K N 1.123 121.488 120.400 -0.058 0.000 2.265 19 K HA 0.582 4.902 4.320 0.001 0.000 0.267 19 K C 0.561 177.080 176.600 -0.134 0.000 0.994 19 K CA -0.069 56.175 56.287 -0.071 0.000 0.860 19 K CB 1.037 33.511 32.500 -0.044 0.000 1.099 19 K HN 0.128 nan 8.250 nan 0.000 0.448 20 S N 3.304 118.928 115.700 -0.125 0.000 2.558 20 S HA 0.049 4.519 4.470 0.001 0.000 0.288 20 S C -0.273 174.242 174.600 -0.143 0.000 1.318 20 S CA 0.046 58.144 58.200 -0.170 0.000 1.056 20 S CB 0.186 63.324 63.200 -0.103 0.000 0.853 20 S HN 0.812 nan 8.310 nan 0.000 0.505 21 N N 1.487 120.043 118.700 -0.240 0.000 3.344 21 N HA 0.495 5.235 4.740 0.001 0.000 0.296 21 N C -2.043 173.479 175.510 0.020 0.000 1.571 21 N CA -0.557 52.470 53.050 -0.039 0.000 0.844 21 N CB 0.716 39.102 38.487 -0.169 0.000 1.718 21 N HN 0.537 nan 8.380 nan 0.000 0.589 22 F N 0.663 120.726 119.950 0.189 0.000 2.551 22 F HA 0.556 5.083 4.527 0.001 0.000 0.316 22 F C -0.245 175.667 175.800 0.186 0.000 1.089 22 F CA -0.797 57.335 58.000 0.219 0.000 0.915 22 F CB 1.854 40.898 39.000 0.074 0.000 1.186 22 F HN 0.221 nan 8.300 nan 0.000 0.456 23 L N 4.356 125.592 121.223 0.022 0.000 2.317 23 L HA 0.564 4.905 4.340 0.001 0.000 0.281 23 L C -1.094 175.617 176.870 -0.264 0.000 1.024 23 L CA -0.282 54.248 54.840 -0.516 0.000 0.810 23 L CB 1.009 42.217 42.059 -1.418 0.000 1.240 23 L HN 0.477 nan 8.230 nan 0.000 0.427 24 N N 3.314 121.798 118.700 -0.361 0.000 2.284 24 N HA 0.392 5.132 4.740 0.001 0.000 0.300 24 N C -1.560 173.724 175.510 -0.376 0.000 1.047 24 N CA -0.358 52.506 53.050 -0.309 0.000 0.821 24 N CB 2.012 40.211 38.487 -0.480 0.000 1.337 24 N HN 0.578 nan 8.380 nan 0.000 0.482 25 c N 3.314 121.843 118.600 -0.119 0.000 2.316 25 c HA 0.404 4.974 4.570 0.001 0.000 0.324 25 c C -0.894 173.286 174.090 0.150 0.000 1.226 25 c CA -0.731 55.577 56.329 -0.035 0.000 1.450 25 c CB -1.320 41.184 42.510 -0.009 0.000 2.123 25 c HN 0.678 nan 8.230 nan 0.000 0.454 26 Y N 6.289 126.599 120.300 0.017 0.000 2.434 26 Y HA 0.592 5.142 4.550 0.001 0.000 0.341 26 Y C -0.474 175.548 175.900 0.202 0.000 0.965 26 Y CA -0.569 57.633 58.100 0.169 0.000 1.205 26 Y CB 0.891 39.502 38.460 0.251 0.000 1.121 26 Y HN 0.513 nan 8.280 nan 0.000 0.507 27 V N 6.704 126.592 119.914 -0.043 0.000 2.350 27 V HA 0.542 4.662 4.120 0.001 0.000 0.276 27 V C -0.244 175.842 176.094 -0.013 0.000 1.028 27 V CA -0.270 61.990 62.300 -0.066 0.000 0.860 27 V CB 0.491 32.289 31.823 -0.042 0.000 0.990 27 V HN 0.832 nan 8.190 nan 0.000 0.453 28 S N 2.401 118.061 115.700 -0.066 0.000 2.661 28 S HA 0.846 5.316 4.470 0.001 0.000 0.285 28 S C 0.592 175.322 174.600 0.217 0.000 1.138 28 S CA -0.081 58.135 58.200 0.026 0.000 0.855 28 S CB 1.907 64.883 63.200 -0.373 0.000 1.136 28 S HN 2.079 nan 8.310 nan 0.000 0.484 29 G N 0.249 109.132 108.800 0.139 0.000 2.143 29 G HA2 -0.185 3.776 3.960 0.001 0.000 0.248 29 G HA3 -0.185 3.776 3.960 0.001 0.000 0.248 29 G C -0.239 174.755 174.900 0.155 0.000 0.991 29 G CA 0.529 45.697 45.100 0.115 0.000 0.689 29 G HN 1.536 nan 8.290 nan 0.000 0.522 30 F N -1.063 118.949 119.950 0.103 0.000 2.518 30 F HA 0.936 5.464 4.527 0.001 0.000 0.338 30 F C 0.132 176.125 175.800 0.320 0.000 1.065 30 F CA -1.830 56.212 58.000 0.070 0.000 1.012 30 F CB 1.371 40.236 39.000 -0.226 0.000 1.297 30 F HN 0.207 nan 8.300 nan 0.000 0.489 31 H N 0.322 119.661 119.070 0.448 0.000 3.139 31 H HA 0.274 4.830 4.556 0.001 0.000 0.325 31 H C -3.094 172.544 175.328 0.516 0.000 1.146 31 H CA -1.238 55.101 56.048 0.484 0.000 1.351 31 H CB 2.835 32.758 29.762 0.269 0.000 2.005 31 H HN 0.478 nan 8.280 nan 0.000 0.517 32 P HA 0.077 nan 4.420 nan 0.000 0.289 32 P C 0.647 178.006 177.300 0.098 0.000 1.299 32 P CA -0.166 62.961 63.100 0.045 0.000 0.766 32 P CB 0.853 32.580 31.700 0.046 0.000 1.226 33 S N -2.452 112.998 115.700 -0.416 0.000 2.461 33 S HA -0.041 4.429 4.470 0.001 0.000 0.228 33 S C 0.498 175.064 174.600 -0.058 0.000 1.005 33 S CA 0.394 58.251 58.200 -0.571 0.000 0.942 33 S CB -1.039 61.326 63.200 -1.392 0.000 0.776 33 S HN 0.327 nan 8.310 nan 0.000 0.514 34 D N 1.677 122.036 120.400 -0.068 0.000 2.451 34 D HA 0.450 5.090 4.640 0.001 0.000 0.254 34 D C -0.668 175.636 176.300 0.007 0.000 1.204 34 D CA 0.668 54.639 54.000 -0.048 0.000 0.896 34 D CB 0.207 40.956 40.800 -0.086 0.000 1.136 34 D HN 0.415 nan 8.370 nan 0.000 0.499 35 I N 1.471 122.031 120.570 -0.016 0.000 2.775 35 I HA 0.191 4.362 4.170 0.001 0.000 0.295 35 I C -1.295 174.758 176.117 -0.108 0.000 1.287 35 I CA -0.597 60.662 61.300 -0.068 0.000 1.029 35 I CB 1.875 39.726 38.000 -0.249 0.000 1.282 35 I HN 0.047 nan 8.210 nan 0.000 0.426 36 E N 6.256 126.369 120.200 -0.145 0.000 2.176 36 E HA 0.577 4.928 4.350 0.001 0.000 0.267 36 E C -1.854 174.578 176.600 -0.280 0.000 0.893 36 E CA -0.563 55.728 56.400 -0.181 0.000 0.761 36 E CB 2.259 31.880 29.700 -0.132 0.000 1.133 36 E HN 0.401 nan 8.360 nan 0.000 0.409 37 V N 4.382 124.019 119.914 -0.462 0.000 2.531 37 V HA 0.333 4.454 4.120 0.001 0.000 0.301 37 V C -0.631 175.118 176.094 -0.575 0.000 1.034 37 V CA -0.931 60.992 62.300 -0.630 0.000 0.865 37 V CB 2.000 33.172 31.823 -1.085 0.000 0.995 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 D N 4.091 124.288 120.400 -0.339 0.000 2.362 38 D HA 0.575 5.215 4.640 0.001 0.000 0.247 38 D C -0.596 175.602 176.300 -0.170 0.000 1.050 38 D CA -0.264 53.602 54.000 -0.222 0.000 0.839 38 D CB 2.811 43.527 40.800 -0.140 0.000 1.283 38 D HN 0.319 nan 8.370 nan 0.000 0.477 39 L N 2.101 123.251 121.223 -0.121 0.000 2.307 39 L HA 0.468 4.809 4.340 0.001 0.000 0.282 39 L C -0.336 176.512 176.870 -0.036 0.000 1.051 39 L CA -0.687 54.106 54.840 -0.078 0.000 0.804 39 L CB 1.015 43.028 42.059 -0.077 0.000 1.197 39 L HN 0.133 nan 8.230 nan 0.000 0.431 40 L N 4.155 125.375 121.223 -0.005 0.000 2.349 40 L HA 0.469 4.809 4.340 0.001 0.000 0.278 40 L C -0.274 176.605 176.870 0.015 0.000 0.996 40 L CA -0.529 54.311 54.840 0.000 0.000 0.825 40 L CB 1.787 43.837 42.059 -0.016 0.000 1.243 40 L HN 0.496 nan 8.230 nan 0.000 0.412 41 K N 4.569 124.951 120.400 -0.029 0.000 2.299 41 K HA 0.229 4.549 4.320 0.001 0.000 0.268 41 K C -0.365 176.126 176.600 -0.180 0.000 1.075 41 K CA -0.377 55.799 56.287 -0.185 0.000 0.936 41 K CB 0.386 32.853 32.500 -0.055 0.000 1.228 41 K HN 0.669 nan 8.250 nan 0.000 0.454 42 N N 3.525 122.088 118.700 -0.228 0.000 2.725 42 N HA -0.219 4.521 4.740 0.001 0.000 0.251 42 N C 0.612 176.077 175.510 -0.074 0.000 1.031 42 N CA 1.362 54.332 53.050 -0.133 0.000 0.720 42 N CB -1.371 37.046 38.487 -0.117 0.000 0.930 42 N HN 1.092 nan 8.380 nan 0.000 0.543 43 G N -1.053 107.712 108.800 -0.060 0.000 2.320 43 G HA2 -0.334 3.626 3.960 0.001 0.000 0.242 43 G HA3 -0.334 3.626 3.960 0.001 0.000 0.242 43 G C -0.136 174.743 174.900 -0.035 0.000 1.033 43 G CA 0.630 45.708 45.100 -0.038 0.000 0.620 43 G HN 0.569 nan 8.290 nan 0.000 0.517 44 E N 1.118 121.295 120.200 -0.038 0.000 2.266 44 E HA 0.513 4.863 4.350 0.001 0.000 0.277 44 E C 0.422 177.007 176.600 -0.025 0.000 1.018 44 E CA -0.887 55.495 56.400 -0.029 0.000 0.840 44 E CB 0.995 30.680 29.700 -0.025 0.000 1.082 44 E HN 0.358 nan 8.360 nan 0.000 0.395 45 R N 1.666 122.152 120.500 -0.024 0.000 2.640 45 R HA 0.101 4.441 4.340 0.001 0.000 0.270 45 R C 0.036 176.330 176.300 -0.009 0.000 1.024 45 R CA 0.213 56.299 56.100 -0.023 0.000 1.085 45 R CB 0.173 30.456 30.300 -0.028 0.000 0.963 45 R HN 0.417 nan 8.270 nan 0.000 0.426 46 I N 3.078 123.645 120.570 -0.004 0.000 2.325 46 I HA -0.007 4.164 4.170 0.001 0.000 0.291 46 I C 1.359 177.477 176.117 0.003 0.000 1.019 46 I CA -0.100 61.206 61.300 0.010 0.000 1.302 46 I CB 1.316 39.327 38.000 0.019 0.000 1.401 46 I HN 0.592 nan 8.210 nan 0.000 0.485 47 E N 4.800 125.004 120.200 0.007 0.000 2.076 47 E HA -0.097 4.253 4.350 0.001 0.000 0.190 47 E C 1.245 177.851 176.600 0.009 0.000 0.979 47 E CA 0.815 57.218 56.400 0.006 0.000 0.807 47 E CB -0.031 29.672 29.700 0.005 0.000 0.761 47 E HN 0.598 nan 8.360 nan 0.000 0.454 48 K N 2.089 122.494 120.400 0.008 0.000 2.307 48 K HA 0.348 4.669 4.320 0.001 0.000 0.240 48 K C -0.160 176.437 176.600 -0.004 0.000 1.214 48 K CA -0.035 56.255 56.287 0.005 0.000 1.149 48 K CB -0.483 32.020 32.500 0.005 0.000 1.668 48 K HN -0.115 nan 8.250 nan 0.000 0.314 49 V N 1.534 121.447 119.914 -0.001 0.000 2.667 49 V HA 0.510 4.631 4.120 0.001 0.000 0.308 49 V C -0.321 175.732 176.094 -0.068 0.000 1.048 49 V CA -0.821 61.469 62.300 -0.016 0.000 0.928 49 V CB 1.786 33.640 31.823 0.052 0.000 1.004 49 V HN 0.858 nan 8.190 nan 0.000 0.444 50 E N 1.327 121.358 120.200 -0.282 0.000 2.336 50 E HA 0.695 5.046 4.350 0.001 0.000 0.267 50 E C -1.392 174.744 176.600 -0.774 0.000 0.906 50 E CA -0.746 55.359 56.400 -0.491 0.000 0.781 50 E CB 2.390 31.746 29.700 -0.572 0.000 1.261 50 E HN 0.982 nan 8.360 nan 0.000 0.436 51 H N -1.971 116.696 119.070 -0.671 0.000 2.928 51 H HA 0.664 5.220 4.556 0.001 0.000 0.371 51 H C -0.793 174.432 175.328 -0.173 0.000 1.186 51 H CA -1.077 54.603 56.048 -0.613 0.000 1.134 51 H CB 1.217 30.285 29.762 -1.157 0.000 1.824 51 H HN 0.428 nan 8.280 nan 0.000 0.554 52 S N 0.421 116.139 115.700 0.030 0.000 2.686 52 S HA 0.215 4.686 4.470 0.001 0.000 0.270 52 S C -0.387 174.239 174.600 0.042 0.000 1.194 52 S CA -0.935 57.298 58.200 0.056 0.000 0.990 52 S CB 0.630 63.925 63.200 0.159 0.000 1.029 52 S HN 0.681 nan 8.310 nan 0.000 0.560 53 D N 0.952 121.367 120.400 0.025 0.000 2.425 53 D HA 0.135 4.776 4.640 0.001 0.000 0.247 53 D C -0.066 176.263 176.300 0.048 0.000 1.147 53 D CA 0.116 54.137 54.000 0.035 0.000 0.879 53 D CB 0.123 40.926 40.800 0.006 0.000 1.179 53 D HN 0.505 nan 8.370 nan 0.000 0.456 54 L N 2.403 123.674 121.223 0.080 0.000 2.745 54 L HA -0.058 4.282 4.340 0.001 0.000 0.273 54 L C 0.645 177.536 176.870 0.034 0.000 1.156 54 L CA 0.701 55.584 54.840 0.072 0.000 0.982 54 L CB 0.009 42.103 42.059 0.058 0.000 1.295 54 L HN 0.270 nan 8.230 nan 0.000 0.483 55 S N 3.984 119.583 115.700 -0.168 0.000 2.751 55 S HA 0.846 5.316 4.470 0.001 0.000 0.310 55 S C -0.866 173.469 174.600 -0.440 0.000 1.128 55 S CA -0.647 57.308 58.200 -0.409 0.000 0.931 55 S CB 1.447 64.232 63.200 -0.692 0.000 1.177 55 S HN 0.386 nan 8.310 nan 0.000 0.530 56 F N -0.144 119.572 119.950 -0.391 0.000 2.619 56 F HA 0.777 5.304 4.527 0.001 0.000 0.308 56 F C -0.173 175.679 175.800 0.088 0.000 1.097 56 F CA -0.939 56.941 58.000 -0.199 0.000 0.953 56 F CB 0.699 39.477 39.000 -0.369 0.000 1.287 56 F HN 0.475 nan 8.300 nan 0.000 0.446 57 S N 0.433 116.360 115.700 0.379 0.000 2.632 57 S HA 0.271 4.741 4.470 0.001 0.000 0.267 57 S C 0.875 175.478 174.600 0.004 0.000 1.193 57 S CA -0.686 57.622 58.200 0.180 0.000 1.003 57 S CB 0.965 64.242 63.200 0.127 0.000 1.073 57 S HN 0.607 nan 8.310 nan 0.000 0.553 58 K N 0.934 121.260 120.400 -0.124 0.000 2.365 58 K HA -0.023 4.297 4.320 0.001 0.000 0.199 58 K C 0.944 177.272 176.600 -0.455 0.000 1.045 58 K CA 1.118 57.219 56.287 -0.311 0.000 0.962 58 K CB -0.952 31.423 32.500 -0.209 0.000 0.759 58 K HN 0.816 nan 8.250 nan 0.000 0.469 59 D N -1.767 118.487 120.400 -0.243 0.000 2.336 59 D HA -0.079 4.561 4.640 0.001 0.000 0.228 59 D C -0.005 176.275 176.300 -0.034 0.000 1.120 59 D CA -0.379 53.535 54.000 -0.143 0.000 0.839 59 D CB -0.661 40.127 40.800 -0.020 0.000 0.932 59 D HN 0.509 nan 8.370 nan 0.000 0.509 60 W N 0.505 121.769 121.300 -0.060 0.000 2.589 60 W HA -0.282 4.378 4.660 0.000 0.000 0.272 60 W C 0.312 176.603 176.519 -0.380 0.000 1.060 60 W CA 0.539 57.714 57.345 -0.283 0.000 0.533 60 W CB -2.612 26.639 29.460 -0.349 0.000 2.084 60 W HN 0.215 nan 8.180 nan 0.000 1.371 61 S N 0.352 116.031 115.700 -0.035 0.000 2.545 61 S HA 0.609 5.079 4.470 0.001 0.000 0.275 61 S C -0.182 174.306 174.600 -0.186 0.000 1.299 61 S CA -0.807 57.347 58.200 -0.076 0.000 1.048 61 S CB 0.792 64.006 63.200 0.023 0.000 0.938 61 S HN 0.057 nan 8.310 nan 0.000 0.496 62 F N 2.473 122.238 119.950 -0.307 0.000 2.418 62 F HA 0.470 4.997 4.527 0.001 0.000 0.341 62 F C 0.358 175.819 175.800 -0.564 0.000 1.120 62 F CA -0.360 57.306 58.000 -0.556 0.000 1.232 62 F CB 0.519 38.928 39.000 -0.986 0.000 1.175 62 F HN 0.757 nan 8.300 nan 0.000 0.569 63 Y N 0.891 121.200 120.300 0.015 0.000 2.553 63 Y HA 0.839 5.389 4.550 0.001 0.000 0.347 63 Y C -1.936 174.157 175.900 0.322 0.000 1.019 63 Y CA -1.779 56.415 58.100 0.155 0.000 1.032 63 Y CB 1.319 39.884 38.460 0.175 0.000 1.284 63 Y HN 0.595 nan 8.280 nan 0.000 0.466 64 L N 3.280 124.837 121.223 0.556 0.000 2.506 64 L HA 0.612 4.953 4.340 0.001 0.000 0.257 64 L C -2.067 175.127 176.870 0.539 0.000 0.964 64 L CA -1.172 53.947 54.840 0.466 0.000 0.836 64 L CB 2.578 44.896 42.059 0.432 0.000 1.384 64 L HN 0.848 nan 8.230 nan 0.000 0.410 65 L N 2.719 124.209 121.223 0.445 0.000 2.349 65 L HA 0.530 4.871 4.340 0.001 0.000 0.278 65 L C -1.610 175.439 176.870 0.297 0.000 0.996 65 L CA 0.021 55.124 54.840 0.438 0.000 0.825 65 L CB 1.438 43.736 42.059 0.397 0.000 1.243 65 L HN 0.344 nan 8.230 nan 0.000 0.412 66 Y N 5.323 125.754 120.300 0.219 0.000 2.341 66 Y HA 0.589 5.139 4.550 0.001 0.000 0.337 66 Y C -0.664 175.312 175.900 0.126 0.000 1.014 66 Y CA -0.093 58.072 58.100 0.108 0.000 1.111 66 Y CB 1.344 39.811 38.460 0.011 0.000 1.194 66 Y HN 0.583 nan 8.280 nan 0.000 0.462 67 Y N -0.299 120.088 120.300 0.145 0.000 2.562 67 Y HA 0.824 5.375 4.550 0.000 0.000 0.345 67 Y C -0.840 175.131 175.900 0.118 0.000 1.045 67 Y CA -1.247 56.916 58.100 0.104 0.000 1.028 67 Y CB 1.919 40.459 38.460 0.134 0.000 1.297 67 Y HN 0.481 nan 8.280 nan 0.000 0.463 68 T N 0.956 115.635 114.554 0.210 0.000 2.894 68 T HA 0.290 4.640 4.350 0.001 0.000 0.309 68 T C -1.782 172.878 174.700 -0.066 0.000 1.208 68 T CA -0.713 61.424 62.100 0.061 0.000 1.016 68 T CB 1.668 70.512 68.868 -0.041 0.000 1.192 68 T HN 0.891 nan 8.240 nan 0.000 0.491 69 E N 2.895 122.929 120.200 -0.277 0.000 2.229 69 E HA 0.549 4.899 4.350 0.001 0.000 0.283 69 E C -0.900 175.613 176.600 -0.145 0.000 1.030 69 E CA -0.614 55.429 56.400 -0.595 0.000 0.836 69 E CB 0.365 29.664 29.700 -0.668 0.000 1.068 69 E HN 0.447 nan 8.360 nan 0.000 0.401 70 F N 0.938 120.668 119.950 -0.366 0.000 2.692 70 F HA 0.644 5.172 4.527 0.001 0.000 0.320 70 F C -1.423 174.278 175.800 -0.165 0.000 1.123 70 F CA -1.154 56.708 58.000 -0.229 0.000 0.961 70 F CB 1.492 40.305 39.000 -0.312 0.000 1.383 70 F HN 0.106 nan 8.300 nan 0.000 0.483 71 T N 3.286 117.577 114.554 -0.438 0.000 2.906 71 T HA 0.436 4.787 4.350 0.001 0.000 0.302 71 T C -2.915 171.611 174.700 -0.291 0.000 1.002 71 T CA -1.091 60.714 62.100 -0.492 0.000 0.988 71 T CB 1.347 70.103 68.868 -0.187 0.000 0.972 71 T HN 0.475 nan 8.240 nan 0.000 0.447 72 P HA 0.316 nan 4.420 nan 0.000 0.269 72 P C -0.676 176.740 177.300 0.192 0.000 1.209 72 P CA -0.129 63.063 63.100 0.155 0.000 0.776 72 P CB 0.601 32.431 31.700 0.216 0.000 0.876 73 T N 0.980 115.716 114.554 0.303 0.000 2.909 73 T HA 0.131 4.481 4.350 0.001 0.000 0.299 73 T C 0.964 175.776 174.700 0.187 0.000 1.073 73 T CA -0.220 61.992 62.100 0.187 0.000 0.999 73 T CB 2.132 71.088 68.868 0.146 0.000 1.098 73 T HN 0.297 nan 8.240 nan 0.000 0.477 74 E N 1.885 122.156 120.200 0.118 0.000 2.097 74 E HA -0.158 4.193 4.350 0.001 0.000 0.196 74 E C 2.333 178.981 176.600 0.080 0.000 1.000 74 E CA 2.326 58.779 56.400 0.089 0.000 0.804 74 E CB -0.122 29.612 29.700 0.055 0.000 0.740 74 E HN 0.698 nan 8.360 nan 0.000 0.454 75 K N 0.786 121.228 120.400 0.070 0.000 2.062 75 K HA -0.024 4.296 4.320 0.001 0.000 0.205 75 K C 0.793 177.417 176.600 0.041 0.000 1.051 75 K CA 1.373 57.687 56.287 0.045 0.000 0.941 75 K CB -0.790 31.728 32.500 0.031 0.000 0.719 75 K HN 0.175 nan 8.250 nan 0.000 0.440 76 D N 1.185 121.622 120.400 0.061 0.000 2.455 76 D HA 0.356 4.996 4.640 0.001 0.000 0.241 76 D C -0.079 176.214 176.300 -0.011 0.000 1.138 76 D CA 0.705 54.695 54.000 -0.018 0.000 0.877 76 D CB 0.956 41.761 40.800 0.008 0.000 1.187 76 D HN 0.601 nan 8.370 nan 0.000 0.451 77 E N 2.211 122.315 120.200 -0.160 0.000 2.187 77 E HA 0.489 4.840 4.350 0.001 0.000 0.268 77 E C -1.344 175.136 176.600 -0.200 0.000 0.896 77 E CA -0.721 55.653 56.400 -0.043 0.000 0.766 77 E CB 1.084 30.780 29.700 -0.006 0.000 1.142 77 E HN 0.413 nan 8.360 nan 0.000 0.408 78 Y N -0.026 120.404 120.300 0.218 0.000 2.509 78 Y HA 0.790 5.341 4.550 0.000 0.000 0.341 78 Y C 0.551 176.524 175.900 0.121 0.000 1.038 78 Y CA -0.424 57.748 58.100 0.119 0.000 1.089 78 Y CB 2.652 41.114 38.460 0.004 0.000 1.241 78 Y HN 0.877 nan 8.280 nan 0.000 0.468 79 A N 0.552 123.480 122.820 0.180 0.000 2.594 79 A HA 0.676 4.996 4.320 0.001 0.000 0.291 79 A C -1.857 175.746 177.584 0.032 0.000 1.105 79 A CA -0.734 51.368 52.037 0.108 0.000 0.694 79 A CB 1.202 20.241 19.000 0.064 0.000 1.291 79 A HN 0.833 nan 8.150 nan 0.000 0.410 80 c N 1.269 119.876 118.600 0.011 0.000 2.319 80 c HA 0.785 5.355 4.570 0.001 0.000 0.323 80 c C -0.005 174.053 174.090 -0.053 0.000 1.277 80 c CA -0.520 55.784 56.329 -0.043 0.000 1.517 80 c CB 0.160 42.642 42.510 -0.046 0.000 2.206 80 c HN 0.848 nan 8.230 nan 0.000 0.486 81 R N 4.840 125.287 120.500 -0.088 0.000 2.393 81 R HA 0.783 5.123 4.340 0.001 0.000 0.310 81 R C -1.698 174.519 176.300 -0.138 0.000 0.968 81 R CA -0.263 55.782 56.100 -0.091 0.000 0.867 81 R CB 1.436 31.687 30.300 -0.081 0.000 1.124 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.214 124.055 119.914 -0.121 0.000 2.638 82 V HA 0.357 4.477 4.120 0.001 0.000 0.306 82 V C -0.716 175.311 176.094 -0.112 0.000 1.052 82 V CA -1.027 61.181 62.300 -0.153 0.000 0.885 82 V CB 1.962 33.684 31.823 -0.168 0.000 0.999 82 V HN 0.735 nan 8.190 nan 0.000 0.424 83 N N 2.331 120.963 118.700 -0.114 0.000 2.269 83 N HA 0.566 5.307 4.740 0.001 0.000 0.304 83 N C -1.362 174.137 175.510 -0.018 0.000 1.072 83 N CA -0.381 52.631 53.050 -0.063 0.000 0.802 83 N CB 1.832 40.279 38.487 -0.067 0.000 1.348 83 N HN 0.933 nan 8.380 nan 0.000 0.484 84 H N 1.002 120.004 119.070 -0.113 0.000 3.042 84 H HA 0.155 4.711 4.556 0.001 0.000 0.346 84 H C 0.686 175.987 175.328 -0.045 0.000 1.294 84 H CA -0.442 55.546 56.048 -0.100 0.000 1.141 84 H CB 1.520 31.205 29.762 -0.129 0.000 1.872 84 H HN 0.245 nan 8.280 nan 0.000 0.541 85 V N 0.783 120.413 119.914 -0.474 0.000 2.594 85 V HA -0.174 3.946 4.120 0.001 0.000 0.253 85 V C 1.963 178.030 176.094 -0.044 0.000 1.069 85 V CA 2.255 64.417 62.300 -0.230 0.000 1.082 85 V CB -1.532 30.140 31.823 -0.251 0.000 0.680 85 V HN 0.803 nan 8.190 nan 0.000 0.469 86 T N -1.697 112.929 114.554 0.120 0.000 3.085 86 T HA 0.221 4.571 4.350 0.001 0.000 0.263 86 T C 0.563 175.330 174.700 0.112 0.000 1.127 86 T CA 0.369 62.577 62.100 0.180 0.000 1.103 86 T CB -0.539 68.510 68.868 0.301 0.000 0.921 86 T HN 0.457 nan 8.240 nan 0.000 0.510 87 L N 1.474 122.752 121.223 0.091 0.000 2.307 87 L HA 0.427 4.767 4.340 0.001 0.000 0.284 87 L C 1.216 178.098 176.870 0.020 0.000 1.023 87 L CA -0.733 54.136 54.840 0.049 0.000 0.810 87 L CB 1.931 44.014 42.059 0.041 0.000 1.231 87 L HN 0.019 nan 8.230 nan 0.000 0.423 88 S N 1.253 116.961 115.700 0.014 0.000 2.338 88 S HA -0.099 4.371 4.470 0.001 0.000 0.218 88 S C 0.429 175.027 174.600 -0.004 0.000 1.032 88 S CA 0.826 59.029 58.200 0.004 0.000 0.999 88 S CB -0.140 63.063 63.200 0.005 0.000 0.905 88 S HN 0.744 nan 8.310 nan 0.000 0.439 89 Q N 1.387 121.185 119.800 -0.003 0.000 2.297 89 Q HA 0.540 4.881 4.340 0.001 0.000 0.268 89 Q C -3.125 172.867 176.000 -0.013 0.000 1.045 89 Q CA -2.628 53.169 55.803 -0.010 0.000 0.861 89 Q CB 0.398 29.131 28.738 -0.008 0.000 1.344 89 Q HN 0.024 nan 8.270 nan 0.000 0.452 90 P HA -0.048 nan 4.420 nan 0.000 0.268 90 P C -0.849 176.435 177.300 -0.027 0.000 1.204 90 P CA -0.165 62.916 63.100 -0.032 0.000 0.768 90 P CB 0.822 32.498 31.700 -0.041 0.000 0.842 91 K N 4.239 124.619 120.400 -0.032 0.000 2.234 91 K HA 0.390 4.710 4.320 0.001 0.000 0.277 91 K C -0.220 176.363 176.600 -0.028 0.000 1.038 91 K CA -0.631 55.642 56.287 -0.024 0.000 0.888 91 K CB -0.428 32.058 32.500 -0.023 0.000 1.091 91 K HN 0.410 nan 8.250 nan 0.000 0.467 92 I N 4.059 124.620 120.570 -0.014 0.000 2.321 92 I HA 0.356 4.526 4.170 0.001 0.000 0.291 92 I C -0.454 175.670 176.117 0.011 0.000 0.998 92 I CA -0.997 60.298 61.300 -0.008 0.000 1.227 92 I CB 2.007 40.004 38.000 -0.005 0.000 1.368 92 I HN 0.283 nan 8.210 nan 0.000 0.466 93 V N 5.806 125.733 119.914 0.022 0.000 2.378 93 V HA 0.202 4.322 4.120 0.001 0.000 0.288 93 V C 0.222 176.366 176.094 0.083 0.000 1.016 93 V CA -0.812 61.519 62.300 0.050 0.000 0.840 93 V CB 1.386 33.243 31.823 0.056 0.000 0.994 93 V HN 0.598 nan 8.190 nan 0.000 0.431 94 K N 2.867 123.321 120.400 0.091 0.000 2.355 94 K HA 0.096 4.416 4.320 0.001 0.000 0.270 94 K C -0.439 176.289 176.600 0.213 0.000 1.003 94 K CA -0.609 55.757 56.287 0.131 0.000 0.957 94 K CB 0.719 33.272 32.500 0.088 0.000 0.939 94 K HN 0.716 nan 8.250 nan 0.000 0.482 95 W N 3.876 125.215 121.300 0.065 0.000 2.507 95 W HA 0.154 4.815 4.660 0.001 0.000 0.334 95 W C -0.214 176.360 176.519 0.091 0.000 1.165 95 W CA -1.108 56.283 57.345 0.077 0.000 1.460 95 W CB -0.126 29.385 29.460 0.084 0.000 1.404 95 W HN 0.609 nan 8.180 nan 0.000 0.435 96 D N 6.650 126.974 120.400 -0.127 0.000 2.402 96 D HA 0.042 4.683 4.640 0.001 0.000 0.235 96 D C 0.363 176.296 176.300 -0.613 0.000 1.226 96 D CA -0.284 53.546 54.000 -0.283 0.000 0.918 96 D CB 0.304 41.056 40.800 -0.079 0.000 1.043 96 D HN 0.539 nan 8.370 nan 0.000 0.506 97 R N 2.004 121.867 120.500 -1.062 0.000 2.623 97 R HA 0.256 4.596 4.340 0.001 0.000 0.271 97 R C -0.433 175.666 176.300 -0.335 0.000 1.043 97 R CA -0.390 55.115 56.100 -0.992 0.000 1.083 97 R CB 0.149 29.767 30.300 -1.136 0.000 0.974 97 R HN 0.147 nan 8.270 nan 0.000 0.436 98 D N 0.492 120.826 120.400 -0.111 0.000 2.897 98 D HA -0.124 4.516 4.640 0.001 0.000 0.250 98 D C -1.161 175.139 176.300 0.000 0.000 1.086 98 D CA 1.339 55.326 54.000 -0.021 0.000 0.799 98 D CB -0.535 40.239 40.800 -0.042 0.000 1.043 98 D HN 0.622 nan 8.370 nan 0.000 0.427 99 M N 0.000 119.644 119.600 0.073 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.359 55.300 0.098 0.000 0.988 99 M CB 0.000 32.667 32.600 0.112 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411