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 3d2u_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 0.000 176.237 176.117 0.200 0.000 1.063 1 I CA 0.000 61.367 61.300 0.111 0.000 1.566 1 I CB 0.000 38.047 38.000 0.078 0.000 1.214 2 Q N 5.410 125.329 119.800 0.197 0.000 2.312 2 Q HA 0.624 4.965 4.340 0.002 0.000 0.236 2 Q C -0.879 175.269 176.000 0.247 0.000 0.965 2 Q CA -0.689 55.272 55.803 0.264 0.000 0.894 2 Q CB 1.140 29.991 28.738 0.188 0.000 1.225 2 Q HN 0.417 nan 8.270 nan 0.000 0.478 3 R N 0.488 121.175 120.500 0.312 0.000 2.575 3 R HA 0.349 4.690 4.340 0.002 0.000 0.293 3 R C -0.852 175.570 176.300 0.203 0.000 0.983 3 R CA -0.588 55.647 56.100 0.224 0.000 0.887 3 R CB 2.014 32.431 30.300 0.196 0.000 1.184 3 R HN 0.448 nan 8.270 nan 0.000 0.445 4 T N 3.886 118.513 114.554 0.121 0.000 2.856 4 T HA 0.325 4.676 4.350 0.002 0.000 0.292 4 T C -2.099 172.600 174.700 -0.002 0.000 0.980 4 T CA -1.831 60.290 62.100 0.035 0.000 1.091 4 T CB 0.792 69.700 68.868 0.066 0.000 0.936 4 T HN 0.338 nan 8.240 nan 0.000 0.503 5 P HA 0.239 nan 4.420 nan 0.000 0.271 5 P C -0.768 176.532 177.300 0.001 0.000 1.218 5 P CA -0.316 62.759 63.100 -0.041 0.000 0.780 5 P CB 0.735 32.259 31.700 -0.293 0.000 0.901 6 K N 1.976 122.409 120.400 0.055 0.000 2.123 6 K HA 0.568 4.889 4.320 0.002 0.000 0.259 6 K C -0.374 176.257 176.600 0.051 0.000 0.960 6 K CA -0.793 55.529 56.287 0.058 0.000 0.872 6 K CB 0.861 33.413 32.500 0.086 0.000 1.079 6 K HN 0.357 nan 8.250 nan 0.000 0.440 7 I N 2.092 122.701 120.570 0.066 0.000 2.499 7 I HA 0.201 4.372 4.170 0.002 0.000 0.288 7 I C -0.762 175.444 176.117 0.148 0.000 1.048 7 I CA -0.606 60.743 61.300 0.081 0.000 1.062 7 I CB 1.898 39.918 38.000 0.032 0.000 1.238 7 I HN 0.261 nan 8.210 nan 0.000 0.426 8 Q N 4.788 124.731 119.800 0.238 0.000 2.323 8 Q HA 0.682 5.023 4.340 0.002 0.000 0.271 8 Q C -1.298 174.944 176.000 0.403 0.000 1.048 8 Q CA -0.736 55.249 55.803 0.304 0.000 0.792 8 Q CB 3.341 32.264 28.738 0.309 0.000 1.280 8 Q HN 0.431 nan 8.270 nan 0.000 0.441 9 V N 4.371 124.511 119.914 0.376 0.000 2.448 9 V HA 0.652 4.773 4.120 0.002 0.000 0.295 9 V C -1.095 175.274 176.094 0.459 0.000 1.025 9 V CA -0.670 61.805 62.300 0.291 0.000 0.859 9 V CB 0.825 32.779 31.823 0.218 0.000 0.988 9 V HN 0.737 nan 8.190 nan 0.000 0.431 10 Y N 1.624 121.956 120.300 0.053 0.000 2.677 10 Y HA 0.785 5.335 4.550 0.000 0.000 0.334 10 Y C -0.338 175.516 175.900 -0.078 0.000 1.196 10 Y CA -1.382 56.786 58.100 0.114 0.000 1.059 10 Y CB 1.014 39.559 38.460 0.141 0.000 1.315 10 Y HN 0.549 nan 8.280 nan 0.000 0.455 11 S N 0.637 116.438 115.700 0.169 0.000 2.608 11 S HA 0.505 4.976 4.470 0.002 0.000 0.291 11 S C 0.674 175.374 174.600 0.167 0.000 1.146 11 S CA -0.662 57.578 58.200 0.066 0.000 1.043 11 S CB 2.273 65.636 63.200 0.271 0.000 1.037 11 S HN 0.946 nan 8.310 nan 0.000 0.520 12 R N 0.847 121.394 120.500 0.078 0.000 2.075 12 R HA 0.022 4.363 4.340 0.002 0.000 0.232 12 R C 0.304 176.448 176.300 -0.260 0.000 1.126 12 R CA 1.618 57.649 56.100 -0.115 0.000 0.963 12 R CB -0.358 29.788 30.300 -0.256 0.000 0.858 12 R HN 0.824 nan 8.270 nan 0.000 0.435 13 H N -1.271 117.901 119.070 0.171 0.000 2.797 13 H HA 0.405 4.962 4.556 0.001 0.000 0.362 13 H C -2.310 173.123 175.328 0.175 0.000 1.183 13 H CA -2.694 53.437 56.048 0.139 0.000 1.197 13 H CB 1.084 30.909 29.762 0.105 0.000 1.835 13 H HN -0.054 nan 8.280 nan 0.000 0.567 14 P HA 0.060 nan 4.420 nan 0.000 0.267 14 P C -0.696 176.740 177.300 0.227 0.000 1.200 14 P CA -0.057 63.173 63.100 0.217 0.000 0.772 14 P CB 0.430 32.216 31.700 0.143 0.000 0.855 15 A N 2.435 125.405 122.820 0.250 0.000 2.409 15 A HA 0.291 4.612 4.320 0.002 0.000 0.262 15 A C 0.117 177.771 177.584 0.116 0.000 1.113 15 A CA 0.088 52.273 52.037 0.247 0.000 0.790 15 A CB -0.261 18.944 19.000 0.342 0.000 1.046 15 A HN 0.593 nan 8.150 nan 0.000 0.496 16 E N 2.975 123.215 120.200 0.067 0.000 2.281 16 E HA 0.162 4.513 4.350 0.002 0.000 0.266 16 E C -0.999 175.603 176.600 0.004 0.000 0.893 16 E CA -0.813 55.604 56.400 0.029 0.000 0.798 16 E CB 0.738 30.447 29.700 0.014 0.000 1.245 16 E HN 0.768 nan 8.360 nan 0.000 0.410 17 N N 2.257 120.966 118.700 0.015 0.000 2.357 17 N HA 0.019 4.760 4.740 0.002 0.000 0.257 17 N C 0.972 176.476 175.510 -0.009 0.000 1.250 17 N CA 1.804 54.861 53.050 0.011 0.000 0.862 17 N CB 1.029 39.532 38.487 0.026 0.000 1.066 17 N HN 0.931 nan 8.380 nan 0.000 0.468 18 G N 0.941 109.727 108.800 -0.023 0.000 2.225 18 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 18 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 18 G C 0.286 175.158 174.900 -0.047 0.000 0.988 18 G CA 0.515 45.599 45.100 -0.027 0.000 0.625 18 G HN 0.573 nan 8.290 nan 0.000 0.527 19 K N 1.354 121.715 120.400 -0.066 0.000 2.213 19 K HA 0.649 4.970 4.320 0.002 0.000 0.270 19 K C 0.657 177.183 176.600 -0.123 0.000 1.002 19 K CA 0.097 56.342 56.287 -0.071 0.000 0.868 19 K CB 1.227 33.697 32.500 -0.050 0.000 1.093 19 K HN 0.162 nan 8.250 nan 0.000 0.454 20 S N 3.219 118.863 115.700 -0.094 0.000 2.559 20 S HA 0.071 4.542 4.470 0.002 0.000 0.282 20 S C -0.142 174.418 174.600 -0.067 0.000 1.336 20 S CA 0.099 58.239 58.200 -0.101 0.000 1.037 20 S CB 0.096 63.284 63.200 -0.021 0.000 0.853 20 S HN 0.768 nan 8.310 nan 0.000 0.523 21 N N 0.787 119.446 118.700 -0.070 0.000 3.449 21 N HA 0.445 5.186 4.740 0.002 0.000 0.312 21 N C -2.221 173.501 175.510 0.355 0.000 1.557 21 N CA -0.518 52.624 53.050 0.154 0.000 0.864 21 N CB 0.465 38.912 38.487 -0.066 0.000 1.799 21 N HN 0.477 nan 8.380 nan 0.000 0.554 22 F N 0.964 121.098 119.950 0.306 0.000 2.539 22 F HA 0.530 5.058 4.527 0.002 0.000 0.318 22 F C -0.438 175.301 175.800 -0.103 0.000 1.135 22 F CA -0.629 57.462 58.000 0.152 0.000 0.915 22 F CB 1.495 40.502 39.000 0.011 0.000 1.176 22 F HN 0.272 nan 8.300 nan 0.000 0.440 23 L N 5.651 126.569 121.223 -0.508 0.000 2.309 23 L HA 0.541 4.882 4.340 0.002 0.000 0.282 23 L C -0.844 175.732 176.870 -0.491 0.000 1.036 23 L CA -0.196 54.083 54.840 -0.934 0.000 0.806 23 L CB 0.816 41.832 42.059 -1.739 0.000 1.220 23 L HN 0.502 nan 8.230 nan 0.000 0.429 24 N N 3.413 121.771 118.700 -0.571 0.000 2.240 24 N HA 0.421 5.162 4.740 0.002 0.000 0.302 24 N C -1.681 173.592 175.510 -0.395 0.000 1.106 24 N CA -0.438 52.327 53.050 -0.476 0.000 0.778 24 N CB 2.162 40.103 38.487 -0.911 0.000 1.431 24 N HN 0.552 nan 8.380 nan 0.000 0.479 25 c N 2.906 121.465 118.600 -0.069 0.000 2.383 25 c HA 0.417 4.988 4.570 0.002 0.000 0.330 25 c C -1.083 173.177 174.090 0.283 0.000 1.168 25 c CA -0.692 55.679 56.329 0.070 0.000 1.374 25 c CB -1.101 41.421 42.510 0.019 0.000 2.014 25 c HN 0.742 nan 8.230 nan 0.000 0.439 26 Y N 6.613 127.059 120.300 0.244 0.000 2.342 26 Y HA 0.593 5.143 4.550 0.001 0.000 0.338 26 Y C -0.116 175.940 175.900 0.260 0.000 0.965 26 Y CA -0.537 57.750 58.100 0.311 0.000 1.159 26 Y CB 1.297 39.991 38.460 0.390 0.000 1.157 26 Y HN 0.669 nan 8.280 nan 0.000 0.486 27 V N 3.783 123.641 119.914 -0.094 0.000 2.417 27 V HA 0.893 5.014 4.120 0.002 0.000 0.291 27 V C -0.443 175.637 176.094 -0.023 0.000 1.024 27 V CA -0.300 61.955 62.300 -0.074 0.000 0.861 27 V CB 0.659 32.404 31.823 -0.131 0.000 0.985 27 V HN 0.816 nan 8.190 nan 0.000 0.436 28 S N 2.076 117.812 115.700 0.060 0.000 2.697 28 S HA 0.874 5.345 4.470 0.002 0.000 0.289 28 S C 0.797 175.567 174.600 0.283 0.000 1.149 28 S CA -0.185 58.110 58.200 0.159 0.000 0.850 28 S CB 1.217 64.384 63.200 -0.055 0.000 1.151 28 S HN 2.550 nan 8.310 nan 0.000 0.491 29 G N 0.309 109.205 108.800 0.161 0.000 2.203 29 G HA2 -0.217 3.744 3.960 0.002 0.000 0.263 29 G HA3 -0.217 3.744 3.960 0.002 0.000 0.263 29 G C -0.213 174.784 174.900 0.161 0.000 1.012 29 G CA 0.858 46.025 45.100 0.112 0.000 0.749 29 G HN 1.448 nan 8.290 nan 0.000 0.512 30 F N -1.158 118.846 119.950 0.090 0.000 2.450 30 F HA 0.898 5.426 4.527 0.003 0.000 0.328 30 F C 0.086 176.101 175.800 0.358 0.000 1.068 30 F CA -1.876 56.167 58.000 0.071 0.000 1.007 30 F CB 1.416 40.298 39.000 -0.196 0.000 1.251 30 F HN 0.252 nan 8.300 nan 0.000 0.492 31 H N 1.211 120.548 119.070 0.446 0.000 3.155 31 H HA 0.255 4.812 4.556 0.001 0.000 0.328 31 H C -3.209 172.415 175.328 0.494 0.000 1.059 31 H CA -1.596 54.733 56.048 0.468 0.000 1.378 31 H CB 2.799 32.716 29.762 0.259 0.000 1.998 31 H HN 0.500 nan 8.280 nan 0.000 0.480 32 P HA -0.029 nan 4.420 nan 0.000 0.271 32 P C 0.845 178.332 177.300 0.312 0.000 1.244 32 P CA 0.056 63.055 63.100 -0.170 0.000 0.793 32 P CB 0.818 32.370 31.700 -0.248 0.000 0.984 33 S N -1.178 114.526 115.700 0.007 0.000 2.423 33 S HA -0.093 4.378 4.470 0.002 0.000 0.231 33 S C 0.501 175.205 174.600 0.173 0.000 1.014 33 S CA 0.459 58.555 58.200 -0.174 0.000 0.965 33 S CB -0.917 61.626 63.200 -1.096 0.000 0.785 33 S HN 0.419 nan 8.310 nan 0.000 0.495 34 D N 1.699 122.129 120.400 0.050 0.000 2.487 34 D HA 0.348 4.989 4.640 0.002 0.000 0.243 34 D C -0.283 176.063 176.300 0.078 0.000 1.154 34 D CA 0.664 54.673 54.000 0.015 0.000 0.876 34 D CB 0.749 41.510 40.800 -0.065 0.000 1.161 34 D HN 0.414 nan 8.370 nan 0.000 0.478 35 I N 0.608 121.191 120.570 0.021 0.000 2.828 35 I HA 0.108 4.279 4.170 0.002 0.000 0.295 35 I C -1.519 174.540 176.117 -0.096 0.000 1.459 35 I CA -0.639 60.634 61.300 -0.046 0.000 1.015 35 I CB 2.140 39.990 38.000 -0.251 0.000 1.345 35 I HN 0.171 nan 8.210 nan 0.000 0.449 36 E N 5.282 125.400 120.200 -0.136 0.000 2.199 36 E HA 0.696 5.047 4.350 0.002 0.000 0.269 36 E C -1.546 174.890 176.600 -0.274 0.000 0.899 36 E CA -0.767 55.541 56.400 -0.153 0.000 0.772 36 E CB 2.961 32.595 29.700 -0.110 0.000 1.155 36 E HN 0.252 nan 8.360 nan 0.000 0.408 37 V N 2.779 122.441 119.914 -0.419 0.000 2.808 37 V HA 0.379 4.500 4.120 0.002 0.000 0.308 37 V C -1.054 174.740 176.094 -0.500 0.000 1.099 37 V CA -0.853 61.060 62.300 -0.645 0.000 0.920 37 V CB 2.213 33.193 31.823 -1.404 0.000 1.014 37 V HN 0.702 nan 8.190 nan 0.000 0.425 38 D N 3.538 123.748 120.400 -0.316 0.000 2.819 38 D HA 0.544 5.185 4.640 0.002 0.000 0.232 38 D C -0.999 175.219 176.300 -0.137 0.000 1.160 38 D CA -0.345 53.549 54.000 -0.176 0.000 0.858 38 D CB 3.075 43.810 40.800 -0.108 0.000 1.610 38 D HN 0.290 nan 8.370 nan 0.000 0.481 39 L N 1.963 123.133 121.223 -0.089 0.000 2.289 39 L HA 0.469 4.810 4.340 0.002 0.000 0.285 39 L C -0.343 176.512 176.870 -0.025 0.000 1.049 39 L CA -0.607 54.194 54.840 -0.066 0.000 0.804 39 L CB 1.076 43.081 42.059 -0.089 0.000 1.195 39 L HN 0.132 nan 8.230 nan 0.000 0.428 40 L N 3.941 125.165 121.223 0.001 0.000 2.334 40 L HA 0.529 4.870 4.340 0.002 0.000 0.276 40 L C -0.271 176.599 176.870 0.000 0.000 1.014 40 L CA -0.646 54.194 54.840 -0.001 0.000 0.815 40 L CB 1.871 43.920 42.059 -0.016 0.000 1.268 40 L HN 0.490 nan 8.230 nan 0.000 0.428 41 K N 3.107 123.464 120.400 -0.072 0.000 2.339 41 K HA 0.256 4.577 4.320 0.002 0.000 0.264 41 K C -0.272 176.193 176.600 -0.225 0.000 0.986 41 K CA -0.481 55.632 56.287 -0.289 0.000 0.866 41 K CB 0.633 33.026 32.500 -0.177 0.000 1.103 41 K HN 0.622 nan 8.250 nan 0.000 0.441 42 N N 3.283 121.824 118.700 -0.264 0.000 2.710 42 N HA -0.235 4.506 4.740 0.002 0.000 0.249 42 N C 0.548 176.010 175.510 -0.081 0.000 1.059 42 N CA 1.560 54.525 53.050 -0.143 0.000 0.720 42 N CB -1.117 37.296 38.487 -0.123 0.000 0.983 42 N HN 1.109 nan 8.380 nan 0.000 0.544 43 G N -1.324 107.436 108.800 -0.066 0.000 2.217 43 G HA2 -0.302 3.659 3.960 0.002 0.000 0.246 43 G HA3 -0.302 3.659 3.960 0.002 0.000 0.246 43 G C -0.187 174.691 174.900 -0.037 0.000 0.990 43 G CA 0.533 45.609 45.100 -0.040 0.000 0.627 43 G HN 0.536 nan 8.290 nan 0.000 0.522 44 E N 0.057 120.231 120.200 -0.043 0.000 2.195 44 E HA 0.544 4.895 4.350 0.002 0.000 0.271 44 E C 0.353 176.937 176.600 -0.027 0.000 0.923 44 E CA -0.995 55.386 56.400 -0.032 0.000 0.790 44 E CB 1.366 31.049 29.700 -0.028 0.000 1.155 44 E HN 0.379 nan 8.360 nan 0.000 0.402 45 R N 3.167 123.653 120.500 -0.023 0.000 2.502 45 R HA 0.030 4.371 4.340 0.002 0.000 0.292 45 R C -0.601 175.693 176.300 -0.010 0.000 0.998 45 R CA 0.089 56.177 56.100 -0.020 0.000 1.056 45 R CB 0.067 30.354 30.300 -0.022 0.000 0.939 45 R HN 0.502 nan 8.270 nan 0.000 0.411 46 I N 4.277 124.843 120.570 -0.006 0.000 2.441 46 I HA 0.011 4.182 4.170 0.002 0.000 0.287 46 I C 1.222 177.335 176.117 -0.006 0.000 1.049 46 I CA -0.047 61.255 61.300 0.003 0.000 1.381 46 I CB 1.615 39.622 38.000 0.011 0.000 1.409 46 I HN 0.791 nan 8.210 nan 0.000 0.523 47 E N 4.413 124.611 120.200 -0.003 0.000 2.122 47 E HA -0.142 4.209 4.350 0.002 0.000 0.190 47 E C 1.643 178.236 176.600 -0.011 0.000 0.977 47 E CA 1.297 57.694 56.400 -0.005 0.000 0.820 47 E CB 0.175 29.874 29.700 -0.002 0.000 0.770 47 E HN 0.306 nan 8.360 nan 0.000 0.462 48 K N 0.033 120.423 120.400 -0.017 0.000 2.515 48 K HA 0.065 4.386 4.320 0.002 0.000 0.196 48 K C -0.466 176.098 176.600 -0.059 0.000 1.038 48 K CA 0.095 56.364 56.287 -0.029 0.000 0.967 48 K CB -0.305 32.179 32.500 -0.026 0.000 0.780 48 K HN 0.017 nan 8.250 nan 0.000 0.483 49 V N 2.455 122.332 119.914 -0.061 0.000 2.644 49 V HA -0.070 4.051 4.120 0.002 0.000 0.305 49 V C 0.631 176.628 176.094 -0.161 0.000 1.053 49 V CA 0.359 62.599 62.300 -0.099 0.000 1.186 49 V CB 0.448 32.260 31.823 -0.018 0.000 0.895 49 V HN 0.191 nan 8.190 nan 0.000 0.490 50 E N 3.004 122.942 120.200 -0.437 0.000 2.316 50 E HA 0.675 5.026 4.350 0.002 0.000 0.258 50 E C -0.802 175.287 176.600 -0.853 0.000 0.952 50 E CA -0.695 55.332 56.400 -0.623 0.000 0.818 50 E CB 2.285 31.580 29.700 -0.676 0.000 1.260 50 E HN 1.005 nan 8.360 nan 0.000 0.416 51 H N -3.167 115.519 119.070 -0.640 0.000 3.016 51 H HA 0.546 5.103 4.556 0.002 0.000 0.362 51 H C -0.325 174.942 175.328 -0.103 0.000 1.233 51 H CA -0.822 54.889 56.048 -0.561 0.000 1.124 51 H CB 0.626 29.657 29.762 -1.218 0.000 1.850 51 H HN 0.390 nan 8.280 nan 0.000 0.549 52 S N 0.554 116.382 115.700 0.213 0.000 2.633 52 S HA 0.128 4.599 4.470 0.002 0.000 0.257 52 S C -0.254 174.447 174.600 0.169 0.000 1.265 52 S CA -0.630 57.693 58.200 0.205 0.000 0.980 52 S CB 0.313 63.661 63.200 0.246 0.000 1.017 52 S HN 0.692 nan 8.310 nan 0.000 0.577 53 D N 0.765 121.235 120.400 0.117 0.000 2.304 53 D HA 0.270 4.911 4.640 0.002 0.000 0.250 53 D C 0.007 176.347 176.300 0.068 0.000 1.107 53 D CA -0.413 53.639 54.000 0.087 0.000 0.885 53 D CB 0.793 41.624 40.800 0.051 0.000 1.192 53 D HN 0.430 nan 8.370 nan 0.000 0.436 54 L N 2.002 123.260 121.223 0.058 0.000 2.578 54 L HA 0.069 4.410 4.340 0.002 0.000 0.279 54 L C 0.153 177.001 176.870 -0.036 0.000 1.227 54 L CA 1.070 55.921 54.840 0.018 0.000 0.900 54 L CB 0.269 42.335 42.059 0.011 0.000 1.144 54 L HN 0.284 nan 8.230 nan 0.000 0.496 55 S N 3.315 118.893 115.700 -0.204 0.000 2.638 55 S HA 0.850 5.321 4.470 0.002 0.000 0.274 55 S C -1.221 173.068 174.600 -0.518 0.000 1.157 55 S CA -0.515 57.407 58.200 -0.464 0.000 0.826 55 S CB 0.880 63.655 63.200 -0.708 0.000 1.139 55 S HN 0.525 nan 8.310 nan 0.000 0.474 56 F N -0.351 119.404 119.950 -0.324 0.000 2.613 56 F HA 0.867 5.395 4.527 0.001 0.000 0.314 56 F C -0.029 175.790 175.800 0.032 0.000 1.075 56 F CA -0.874 56.985 58.000 -0.235 0.000 0.945 56 F CB 0.821 39.621 39.000 -0.334 0.000 1.310 56 F HN 0.396 nan 8.300 nan 0.000 0.467 57 S N -0.205 115.652 115.700 0.262 0.000 2.666 57 S HA 0.500 4.971 4.470 0.002 0.000 0.279 57 S C 1.460 176.039 174.600 -0.036 0.000 1.149 57 S CA -0.108 58.172 58.200 0.134 0.000 1.020 57 S CB 0.917 64.163 63.200 0.076 0.000 1.127 57 S HN 0.965 nan 8.310 nan 0.000 0.537 58 K N 1.000 121.307 120.400 -0.156 0.000 2.103 58 K HA -0.162 4.159 4.320 0.002 0.000 0.207 58 K C 1.008 177.238 176.600 -0.617 0.000 1.048 58 K CA 2.047 58.131 56.287 -0.337 0.000 0.930 58 K CB -1.258 31.112 32.500 -0.217 0.000 0.716 58 K HN 0.805 nan 8.250 nan 0.000 0.444 59 D N -2.930 117.208 120.400 -0.436 0.000 2.336 59 D HA 0.015 4.656 4.640 0.002 0.000 0.228 59 D C 0.113 176.151 176.300 -0.437 0.000 1.120 59 D CA -0.148 53.578 54.000 -0.458 0.000 0.839 59 D CB -0.859 39.826 40.800 -0.193 0.000 0.932 59 D HN 0.701 nan 8.370 nan 0.000 0.509 60 W N 0.044 121.240 121.300 -0.173 0.000 2.062 60 W HA -0.307 4.353 4.660 0.001 0.000 0.257 60 W C 0.503 176.654 176.519 -0.615 0.000 1.024 60 W CA 0.429 57.513 57.345 -0.434 0.000 0.471 60 W CB -2.499 26.642 29.460 -0.531 0.000 2.039 60 W HN 0.207 nan 8.180 nan 0.000 1.321 61 S N 0.850 116.393 115.700 -0.262 0.000 2.572 61 S HA 0.513 4.984 4.470 0.002 0.000 0.279 61 S C -0.116 174.216 174.600 -0.447 0.000 1.341 61 S CA -0.540 57.461 58.200 -0.332 0.000 1.043 61 S CB 0.733 63.866 63.200 -0.112 0.000 0.887 61 S HN 0.078 nan 8.310 nan 0.000 0.516 62 F N 1.502 121.261 119.950 -0.317 0.000 2.370 62 F HA 0.592 5.119 4.527 0.001 0.000 0.319 62 F C 0.251 175.661 175.800 -0.650 0.000 1.129 62 F CA -0.640 57.014 58.000 -0.577 0.000 1.109 62 F CB 0.673 39.149 39.000 -0.873 0.000 1.262 62 F HN 0.773 nan 8.300 nan 0.000 0.534 63 Y N -0.686 119.559 120.300 -0.092 0.000 2.552 63 Y HA 0.827 5.378 4.550 0.001 0.000 0.337 63 Y C -2.107 173.920 175.900 0.213 0.000 1.094 63 Y CA -1.992 56.139 58.100 0.051 0.000 1.028 63 Y CB 1.042 39.483 38.460 -0.031 0.000 1.321 63 Y HN 0.506 nan 8.280 nan 0.000 0.456 64 L N 3.248 124.741 121.223 0.450 0.000 2.465 64 L HA 0.570 4.911 4.340 0.002 0.000 0.257 64 L C -1.770 175.364 176.870 0.439 0.000 0.988 64 L CA -1.096 53.986 54.840 0.404 0.000 0.827 64 L CB 2.688 44.965 42.059 0.363 0.000 1.397 64 L HN 0.744 nan 8.230 nan 0.000 0.410 65 L N 1.895 123.386 121.223 0.447 0.000 2.319 65 L HA 0.552 4.893 4.340 0.002 0.000 0.281 65 L C -1.433 175.673 176.870 0.394 0.000 1.005 65 L CA 0.020 55.170 54.840 0.517 0.000 0.828 65 L CB 0.948 43.308 42.059 0.502 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.415 66 Y N 5.341 125.800 120.300 0.265 0.000 2.361 66 Y HA 0.641 5.193 4.550 0.004 0.000 0.332 66 Y C -0.439 175.531 175.900 0.116 0.000 1.101 66 Y CA -0.190 57.973 58.100 0.104 0.000 1.137 66 Y CB 1.409 39.874 38.460 0.008 0.000 1.207 66 Y HN 0.607 nan 8.280 nan 0.000 0.463 67 Y N -1.252 119.126 120.300 0.130 0.000 2.670 67 Y HA 0.813 5.364 4.550 0.001 0.000 0.334 67 Y C -0.870 175.022 175.900 -0.014 0.000 1.185 67 Y CA -1.385 56.739 58.100 0.039 0.000 1.053 67 Y CB 1.873 40.412 38.460 0.132 0.000 1.298 67 Y HN 0.523 nan 8.280 nan 0.000 0.459 68 T N 0.619 115.192 114.554 0.033 0.000 3.087 68 T HA 0.188 4.539 4.350 0.002 0.000 0.351 68 T C -2.033 172.331 174.700 -0.561 0.000 1.520 68 T CA -0.738 61.251 62.100 -0.186 0.000 1.111 68 T CB 1.475 70.232 68.868 -0.184 0.000 1.353 68 T HN 0.967 nan 8.240 nan 0.000 0.481 69 E N 3.407 123.156 120.200 -0.751 0.000 2.354 69 E HA 0.509 4.860 4.350 0.002 0.000 0.269 69 E C -0.964 175.505 176.600 -0.218 0.000 1.036 69 E CA -0.165 55.684 56.400 -0.919 0.000 0.876 69 E CB 0.483 29.791 29.700 -0.653 0.000 1.009 69 E HN 0.498 nan 8.360 nan 0.000 0.416 70 F N -0.114 119.593 119.950 -0.406 0.000 2.711 70 F HA 0.541 5.068 4.527 0.000 0.000 0.313 70 F C -1.368 174.331 175.800 -0.168 0.000 1.141 70 F CA -1.321 56.523 58.000 -0.259 0.000 0.941 70 F CB 1.255 40.031 39.000 -0.374 0.000 1.349 70 F HN 0.073 nan 8.300 nan 0.000 0.464 71 T N 3.811 118.176 114.554 -0.316 0.000 2.892 71 T HA 0.465 4.816 4.350 0.002 0.000 0.311 71 T C -2.884 171.637 174.700 -0.299 0.000 1.033 71 T CA -1.030 60.847 62.100 -0.372 0.000 0.991 71 T CB 1.404 70.197 68.868 -0.124 0.000 0.981 71 T HN 0.508 nan 8.240 nan 0.000 0.457 72 P HA 0.378 nan 4.420 nan 0.000 0.277 72 P C -0.521 176.830 177.300 0.085 0.000 1.240 72 P CA -0.265 62.830 63.100 -0.008 0.000 0.798 72 P CB 0.930 32.680 31.700 0.084 0.000 0.979 73 T N -2.682 111.986 114.554 0.189 0.000 2.903 73 T HA 0.246 4.597 4.350 0.002 0.000 0.299 73 T C 1.050 175.824 174.700 0.125 0.000 1.093 73 T CA -0.622 61.546 62.100 0.114 0.000 1.002 73 T CB 1.883 70.804 68.868 0.087 0.000 1.127 73 T HN 0.395 nan 8.240 nan 0.000 0.488 74 E N 1.654 121.901 120.200 0.077 0.000 2.147 74 E HA -0.292 4.058 4.350 0.002 0.000 0.199 74 E C 1.866 178.503 176.600 0.062 0.000 1.005 74 E CA 2.281 58.718 56.400 0.062 0.000 0.810 74 E CB -0.222 29.500 29.700 0.036 0.000 0.736 74 E HN 0.777 nan 8.360 nan 0.000 0.460 75 K N 0.054 120.488 120.400 0.056 0.000 2.283 75 K HA -0.073 4.248 4.320 0.002 0.000 0.202 75 K C -0.172 176.449 176.600 0.035 0.000 1.048 75 K CA 1.137 57.447 56.287 0.038 0.000 0.948 75 K CB 0.031 32.547 32.500 0.027 0.000 0.742 75 K HN 0.067 nan 8.250 nan 0.000 0.458 76 D N 1.341 121.782 120.400 0.069 0.000 2.253 76 D HA 0.145 4.786 4.640 0.002 0.000 0.249 76 D C -0.948 175.382 176.300 0.049 0.000 1.049 76 D CA -0.137 53.871 54.000 0.013 0.000 0.929 76 D CB 1.727 42.536 40.800 0.015 0.000 1.176 76 D HN 0.224 nan 8.370 nan 0.000 0.437 77 E N 0.276 120.405 120.200 -0.119 0.000 2.266 77 E HA 0.395 4.745 4.350 0.002 0.000 0.268 77 E C -1.546 174.955 176.600 -0.164 0.000 0.879 77 E CA -0.610 55.800 56.400 0.017 0.000 0.762 77 E CB 1.363 31.070 29.700 0.010 0.000 1.199 77 E HN 0.308 nan 8.360 nan 0.000 0.422 78 Y N 0.866 121.328 120.300 0.270 0.000 2.536 78 Y HA 0.818 5.370 4.550 0.003 0.000 0.347 78 Y C 0.028 176.027 175.900 0.166 0.000 1.000 78 Y CA -0.643 57.574 58.100 0.194 0.000 1.051 78 Y CB 2.447 41.010 38.460 0.172 0.000 1.259 78 Y HN 0.607 nan 8.280 nan 0.000 0.468 79 A N 0.313 123.259 122.820 0.209 0.000 2.599 79 A HA 0.674 4.995 4.320 0.002 0.000 0.290 79 A C -1.969 175.647 177.584 0.052 0.000 1.101 79 A CA -0.741 51.376 52.037 0.134 0.000 0.674 79 A CB 1.129 20.181 19.000 0.088 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.419 80 c N 0.922 119.539 118.600 0.029 0.000 2.369 80 c HA 0.811 5.382 4.570 0.002 0.000 0.322 80 c C -0.101 173.962 174.090 -0.045 0.000 1.258 80 c CA -0.506 55.805 56.329 -0.030 0.000 1.487 80 c CB 0.400 42.894 42.510 -0.028 0.000 2.165 80 c HN 0.838 nan 8.230 nan 0.000 0.483 81 R N 4.930 125.380 120.500 -0.083 0.000 2.338 81 R HA 0.777 5.118 4.340 0.002 0.000 0.317 81 R C -1.691 174.528 176.300 -0.136 0.000 0.968 81 R CA -0.247 55.803 56.100 -0.084 0.000 0.849 81 R CB 1.456 31.714 30.300 -0.071 0.000 1.128 81 R HN 0.658 nan 8.270 nan 0.000 0.448 82 V N 3.893 123.735 119.914 -0.120 0.000 2.656 82 V HA 0.404 4.525 4.120 0.002 0.000 0.307 82 V C -0.718 175.311 176.094 -0.109 0.000 1.051 82 V CA -0.992 61.213 62.300 -0.159 0.000 0.893 82 V CB 2.052 33.772 31.823 -0.173 0.000 0.999 82 V HN 0.751 nan 8.190 nan 0.000 0.426 83 N N 1.917 120.550 118.700 -0.111 0.000 2.249 83 N HA 0.539 5.280 4.740 0.002 0.000 0.296 83 N C -1.377 174.129 175.510 -0.005 0.000 1.051 83 N CA -0.451 52.567 53.050 -0.053 0.000 0.815 83 N CB 1.758 40.210 38.487 -0.058 0.000 1.487 83 N HN 0.923 nan 8.380 nan 0.000 0.475 84 H N 1.912 120.922 119.070 -0.100 0.000 3.037 84 H HA 0.270 4.827 4.556 0.001 0.000 0.355 84 H C 0.026 175.329 175.328 -0.041 0.000 1.263 84 H CA -0.510 55.487 56.048 -0.085 0.000 1.129 84 H CB 1.544 31.248 29.762 -0.098 0.000 1.861 84 H HN 0.224 nan 8.280 nan 0.000 0.546 85 V N 1.781 121.416 119.914 -0.465 0.000 2.720 85 V HA -0.201 3.920 4.120 0.002 0.000 0.256 85 V C 2.317 178.377 176.094 -0.056 0.000 1.082 85 V CA 2.380 64.534 62.300 -0.242 0.000 1.101 85 V CB -0.921 30.728 31.823 -0.291 0.000 0.693 85 V HN 0.862 nan 8.190 nan 0.000 0.479 86 T N -2.261 112.368 114.554 0.123 0.000 3.118 86 T HA 0.162 4.513 4.350 0.002 0.000 0.260 86 T C 0.540 175.311 174.700 0.119 0.000 1.139 86 T CA 0.306 62.516 62.100 0.184 0.000 1.085 86 T CB -0.330 68.719 68.868 0.301 0.000 0.934 86 T HN 0.302 nan 8.240 nan 0.000 0.518 87 L N 2.250 123.533 121.223 0.100 0.000 2.307 87 L HA 0.379 4.720 4.340 0.002 0.000 0.282 87 L C 1.770 178.655 176.870 0.025 0.000 1.051 87 L CA -0.695 54.179 54.840 0.055 0.000 0.804 87 L CB 1.583 43.671 42.059 0.048 0.000 1.197 87 L HN 0.181 nan 8.230 nan 0.000 0.431 88 S N 1.549 117.261 115.700 0.019 0.000 2.368 88 S HA -0.108 4.363 4.470 0.002 0.000 0.225 88 S C 0.477 175.078 174.600 0.001 0.000 1.030 88 S CA 0.561 58.767 58.200 0.009 0.000 0.999 88 S CB -0.156 63.050 63.200 0.010 0.000 0.844 88 S HN 0.773 nan 8.310 nan 0.000 0.459 89 Q N -0.219 119.582 119.800 0.001 0.000 2.630 89 Q HA 0.538 4.879 4.340 0.002 0.000 0.295 89 Q C -3.570 172.424 176.000 -0.010 0.000 0.944 89 Q CA -2.405 53.394 55.803 -0.007 0.000 0.766 89 Q CB 0.459 29.193 28.738 -0.007 0.000 1.471 89 Q HN -0.025 nan 8.270 nan 0.000 0.416 90 P HA 0.048 nan 4.420 nan 0.000 0.266 90 P C -1.028 176.259 177.300 -0.022 0.000 1.193 90 P CA 0.190 63.273 63.100 -0.028 0.000 0.770 90 P CB 0.443 32.121 31.700 -0.036 0.000 0.836 91 K N 2.397 122.781 120.400 -0.028 0.000 2.138 91 K HA 0.543 4.864 4.320 0.002 0.000 0.263 91 K C -0.289 176.298 176.600 -0.021 0.000 0.965 91 K CA -0.673 55.603 56.287 -0.019 0.000 0.868 91 K CB 1.145 33.635 32.500 -0.017 0.000 1.083 91 K HN 0.417 nan 8.250 nan 0.000 0.443 92 I N 2.599 123.165 120.570 -0.006 0.000 2.436 92 I HA 0.254 4.425 4.170 0.002 0.000 0.289 92 I C -0.848 175.282 176.117 0.021 0.000 1.010 92 I CA -1.054 60.246 61.300 0.001 0.000 1.098 92 I CB 2.016 40.018 38.000 0.003 0.000 1.266 92 I HN 0.141 nan 8.210 nan 0.000 0.434 93 V N 6.665 126.600 119.914 0.034 0.000 2.407 93 V HA 0.333 4.454 4.120 0.002 0.000 0.291 93 V C 0.058 176.212 176.094 0.100 0.000 1.018 93 V CA -0.958 61.381 62.300 0.064 0.000 0.842 93 V CB 1.574 33.439 31.823 0.069 0.000 0.996 93 V HN 0.619 nan 8.190 nan 0.000 0.426 94 K N 2.766 123.234 120.400 0.114 0.000 2.202 94 K HA 0.197 4.518 4.320 0.002 0.000 0.264 94 K C -0.516 176.235 176.600 0.252 0.000 1.010 94 K CA -0.556 55.830 56.287 0.165 0.000 0.940 94 K CB 1.351 33.923 32.500 0.120 0.000 0.983 94 K HN 0.663 nan 8.250 nan 0.000 0.475 95 W N 4.168 125.527 121.300 0.098 0.000 2.356 95 W HA 0.013 4.674 4.660 0.001 0.000 0.311 95 W C -0.328 176.259 176.519 0.114 0.000 1.328 95 W CA -0.394 57.017 57.345 0.111 0.000 1.251 95 W CB 0.196 29.732 29.460 0.127 0.000 1.280 95 W HN 0.425 nan 8.180 nan 0.000 0.524 96 D N 5.921 126.303 120.400 -0.031 0.000 2.380 96 D HA 0.132 4.773 4.640 0.002 0.000 0.230 96 D C 1.240 177.216 176.300 -0.540 0.000 1.154 96 D CA -0.095 53.777 54.000 -0.213 0.000 0.859 96 D CB 0.776 41.560 40.800 -0.027 0.000 1.045 96 D HN 0.581 nan 8.370 nan 0.000 0.495 97 R N 2.266 122.246 120.500 -0.867 0.000 2.200 97 R HA -0.103 4.238 4.340 0.002 0.000 0.234 97 R C 0.467 176.608 176.300 -0.264 0.000 1.127 97 R CA 1.038 56.584 56.100 -0.923 0.000 0.989 97 R CB 0.295 30.107 30.300 -0.813 0.000 0.869 97 R HN 0.497 nan 8.270 nan 0.000 0.459 98 D N -0.727 119.581 120.400 -0.154 0.000 2.354 98 D HA 0.035 4.676 4.640 0.002 0.000 0.209 98 D C 0.755 177.071 176.300 0.027 0.000 1.015 98 D CA 0.473 54.453 54.000 -0.034 0.000 0.867 98 D CB 0.328 41.104 40.800 -0.039 0.000 0.933 98 D HN 0.023 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.629 119.600 0.049 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.351 55.300 0.084 0.000 0.988 99 M CB 0.000 32.650 32.600 0.083 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411