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 3huj_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDR 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 0.000 176.202 176.117 0.142 0.000 1.063 1 I CA 0.000 61.375 61.300 0.124 0.000 1.566 1 I CB 0.000 38.054 38.000 0.091 0.000 1.214 2 Q N 1.969 121.892 119.800 0.205 0.000 2.563 2 Q HA 0.381 4.721 4.340 -0.001 0.000 0.236 2 Q C 0.285 176.377 176.000 0.153 0.000 0.792 2 Q CA 0.918 56.810 55.803 0.149 0.000 0.960 2 Q CB 1.275 30.078 28.738 0.108 0.000 1.304 2 Q HN 0.806 nan 8.270 nan 0.000 0.566 3 R N 0.212 120.848 120.500 0.226 0.000 2.575 3 R HA 0.461 4.801 4.340 -0.001 0.000 0.293 3 R C -0.727 175.668 176.300 0.157 0.000 0.983 3 R CA -0.285 55.921 56.100 0.176 0.000 0.887 3 R CB 2.093 32.496 30.300 0.172 0.000 1.184 3 R HN -0.133 nan 8.270 nan 0.000 0.445 4 T N 4.002 118.610 114.554 0.091 0.000 2.869 4 T HA 0.277 4.627 4.350 -0.001 0.000 0.295 4 T C -2.122 172.578 174.700 -0.001 0.000 0.987 4 T CA -1.789 60.322 62.100 0.017 0.000 1.109 4 T CB 0.661 69.550 68.868 0.035 0.000 0.932 4 T HN 0.310 nan 8.240 nan 0.000 0.518 5 P HA 0.157 nan 4.420 nan 0.000 0.268 5 P C -0.701 176.598 177.300 -0.001 0.000 1.204 5 P CA -0.215 62.849 63.100 -0.060 0.000 0.768 5 P CB 0.477 31.996 31.700 -0.301 0.000 0.842 6 K N 3.907 124.341 120.400 0.056 0.000 2.213 6 K HA 0.427 4.746 4.320 -0.001 0.000 0.270 6 K C -0.663 175.970 176.600 0.054 0.000 1.002 6 K CA -0.800 55.521 56.287 0.057 0.000 0.868 6 K CB 0.553 33.100 32.500 0.078 0.000 1.093 6 K HN 0.437 nan 8.250 nan 0.000 0.454 7 I N 3.501 124.109 120.570 0.063 0.000 2.433 7 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 7 I C -0.514 175.693 176.117 0.151 0.000 1.001 7 I CA -0.616 60.735 61.300 0.085 0.000 1.119 7 I CB 2.033 40.059 38.000 0.043 0.000 1.289 7 I HN 0.406 nan 8.210 nan 0.000 0.438 8 Q N 5.025 124.971 119.800 0.243 0.000 2.285 8 Q HA 0.630 4.970 4.340 -0.001 0.000 0.269 8 Q C -1.524 174.750 176.000 0.457 0.000 1.030 8 Q CA -0.706 55.289 55.803 0.321 0.000 0.788 8 Q CB 3.382 32.308 28.738 0.314 0.000 1.266 8 Q HN 0.415 nan 8.270 nan 0.000 0.438 9 V N 3.720 123.882 119.914 0.414 0.000 2.448 9 V HA 0.662 4.782 4.120 -0.001 0.000 0.295 9 V C -1.020 175.386 176.094 0.519 0.000 1.025 9 V CA -0.697 61.811 62.300 0.346 0.000 0.859 9 V CB 0.408 32.388 31.823 0.262 0.000 0.988 9 V HN 0.753 nan 8.190 nan 0.000 0.431 10 Y N 1.704 122.130 120.300 0.208 0.000 2.689 10 Y HA 0.814 5.363 4.550 -0.001 0.000 0.333 10 Y C -0.321 175.640 175.900 0.102 0.000 1.208 10 Y CA -1.109 57.147 58.100 0.259 0.000 1.055 10 Y CB 1.437 40.000 38.460 0.171 0.000 1.304 10 Y HN 0.539 nan 8.280 nan 0.000 0.455 11 S N 0.481 116.367 115.700 0.311 0.000 2.537 11 S HA 0.490 4.960 4.470 -0.001 0.000 0.301 11 S C 0.494 175.202 174.600 0.180 0.000 1.092 11 S CA -0.743 57.548 58.200 0.152 0.000 1.048 11 S CB 2.267 65.654 63.200 0.311 0.000 1.053 11 S HN 0.957 nan 8.310 nan 0.000 0.501 12 R N 1.123 121.669 120.500 0.077 0.000 2.073 12 R HA 0.009 4.348 4.340 -0.001 0.000 0.234 12 R C 0.323 176.508 176.300 -0.192 0.000 1.134 12 R CA 1.696 57.736 56.100 -0.100 0.000 0.952 12 R CB -0.477 29.694 30.300 -0.215 0.000 0.850 12 R HN 0.830 nan 8.270 nan 0.000 0.433 13 H N -0.196 118.971 119.070 0.161 0.000 2.616 13 H HA 0.357 4.913 4.556 -0.001 0.000 0.353 13 H C -2.233 173.187 175.328 0.152 0.000 1.170 13 H CA -2.714 53.411 56.048 0.127 0.000 1.212 13 H CB 1.085 30.905 29.762 0.096 0.000 1.653 13 H HN 0.099 nan 8.280 nan 0.000 0.537 14 P HA 0.017 nan 4.420 nan 0.000 0.262 14 P C -0.474 176.949 177.300 0.205 0.000 1.182 14 P CA -0.095 63.128 63.100 0.204 0.000 0.761 14 P CB 0.254 32.037 31.700 0.139 0.000 0.795 15 A N 4.057 127.025 122.820 0.247 0.000 2.454 15 A HA 0.206 4.526 4.320 -0.001 0.000 0.260 15 A C 0.232 177.901 177.584 0.141 0.000 1.106 15 A CA -0.050 52.142 52.037 0.257 0.000 0.780 15 A CB -0.237 19.042 19.000 0.464 0.000 1.044 15 A HN 0.554 nan 8.150 nan 0.000 0.498 16 E N 2.705 122.954 120.200 0.080 0.000 2.244 16 E HA 0.170 4.519 4.350 -0.001 0.000 0.260 16 E C -1.084 175.524 176.600 0.014 0.000 0.884 16 E CA -1.055 55.370 56.400 0.040 0.000 0.777 16 E CB 1.262 30.971 29.700 0.016 0.000 1.197 16 E HN 0.689 nan 8.360 nan 0.000 0.416 17 N N 1.402 120.121 118.700 0.031 0.000 2.412 17 N HA 0.029 4.769 4.740 -0.001 0.000 0.258 17 N C 1.102 176.608 175.510 -0.007 0.000 1.236 17 N CA 1.471 54.535 53.050 0.024 0.000 0.882 17 N CB 1.000 39.513 38.487 0.043 0.000 1.066 17 N HN 0.948 nan 8.380 nan 0.000 0.465 18 G N 1.190 109.974 108.800 -0.027 0.000 2.217 18 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.246 18 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.246 18 G C 0.236 175.095 174.900 -0.067 0.000 0.990 18 G CA 0.374 45.451 45.100 -0.038 0.000 0.627 18 G HN 0.634 nan 8.290 nan 0.000 0.522 19 K N 1.318 121.666 120.400 -0.087 0.000 2.213 19 K HA 0.592 4.911 4.320 -0.001 0.000 0.270 19 K C 0.521 177.018 176.600 -0.170 0.000 1.002 19 K CA -0.032 56.194 56.287 -0.102 0.000 0.868 19 K CB 1.040 33.497 32.500 -0.072 0.000 1.093 19 K HN 0.120 nan 8.250 nan 0.000 0.454 20 S N 3.235 118.837 115.700 -0.164 0.000 2.558 20 S HA 0.051 4.521 4.470 -0.001 0.000 0.288 20 S C -0.320 174.163 174.600 -0.196 0.000 1.318 20 S CA 0.019 58.088 58.200 -0.218 0.000 1.056 20 S CB 0.145 63.249 63.200 -0.160 0.000 0.853 20 S HN 0.790 nan 8.310 nan 0.000 0.505 21 N N 1.497 120.018 118.700 -0.297 0.000 3.364 21 N HA 0.484 5.224 4.740 -0.001 0.000 0.294 21 N C -2.081 173.374 175.510 -0.092 0.000 1.562 21 N CA -0.569 52.424 53.050 -0.096 0.000 0.862 21 N CB 0.729 39.112 38.487 -0.174 0.000 1.691 21 N HN 0.504 nan 8.380 nan 0.000 0.572 22 F N 0.868 120.940 119.950 0.203 0.000 2.507 22 F HA 0.503 5.030 4.527 -0.000 0.000 0.325 22 F C -0.110 175.698 175.800 0.012 0.000 1.116 22 F CA -0.784 57.314 58.000 0.164 0.000 0.930 22 F CB 1.639 40.645 39.000 0.009 0.000 1.146 22 F HN 0.216 nan 8.300 nan 0.000 0.447 23 L N 5.287 126.375 121.223 -0.224 0.000 2.264 23 L HA 0.510 4.849 4.340 -0.001 0.000 0.289 23 L C -0.945 175.704 176.870 -0.369 0.000 1.044 23 L CA -0.217 54.175 54.840 -0.748 0.000 0.807 23 L CB 0.268 41.402 42.059 -1.541 0.000 1.192 23 L HN 0.437 nan 8.230 nan 0.000 0.425 24 N N 4.093 122.510 118.700 -0.472 0.000 2.400 24 N HA 0.383 5.123 4.740 -0.001 0.000 0.288 24 N C -1.308 173.929 175.510 -0.455 0.000 1.024 24 N CA -0.329 52.430 53.050 -0.486 0.000 0.894 24 N CB 1.817 39.749 38.487 -0.924 0.000 1.173 24 N HN 0.600 nan 8.380 nan 0.000 0.487 25 c N 3.255 121.797 118.600 -0.098 0.000 2.369 25 c HA 0.508 5.077 4.570 -0.001 0.000 0.322 25 c C -1.126 173.146 174.090 0.303 0.000 1.258 25 c CA -0.703 55.675 56.329 0.082 0.000 1.487 25 c CB -0.691 41.859 42.510 0.067 0.000 2.165 25 c HN 0.714 nan 8.230 nan 0.000 0.483 26 Y N 5.674 126.133 120.300 0.264 0.000 2.388 26 Y HA 0.636 5.186 4.550 -0.001 0.000 0.328 26 Y C -0.690 175.370 175.900 0.267 0.000 0.963 26 Y CA -0.604 57.686 58.100 0.318 0.000 1.240 26 Y CB 1.170 39.868 38.460 0.397 0.000 1.118 26 Y HN 0.532 nan 8.280 nan 0.000 0.484 27 V N 6.303 126.180 119.914 -0.062 0.000 2.398 27 V HA 0.722 4.841 4.120 -0.001 0.000 0.286 27 V C -0.390 175.698 176.094 -0.010 0.000 1.026 27 V CA -0.159 62.114 62.300 -0.045 0.000 0.868 27 V CB 0.979 32.777 31.823 -0.041 0.000 0.982 27 V HN 0.846 nan 8.190 nan 0.000 0.443 28 S N 2.203 117.945 115.700 0.069 0.000 2.656 28 S HA 0.779 5.249 4.470 -0.001 0.000 0.273 28 S C 0.493 175.232 174.600 0.231 0.000 1.168 28 S CA 0.028 58.308 58.200 0.134 0.000 0.817 28 S CB 1.582 64.667 63.200 -0.192 0.000 1.146 28 S HN 2.185 nan 8.310 nan 0.000 0.475 29 G N 0.274 109.168 108.800 0.157 0.000 2.155 29 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.257 29 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.257 29 G C -0.190 174.817 174.900 0.178 0.000 0.983 29 G CA 0.679 45.857 45.100 0.131 0.000 0.676 29 G HN 1.728 nan 8.290 nan 0.000 0.528 30 F N -0.527 119.486 119.950 0.105 0.000 2.440 30 F HA 0.901 5.428 4.527 -0.001 0.000 0.328 30 F C 0.061 176.056 175.800 0.325 0.000 1.070 30 F CA -1.792 56.261 58.000 0.088 0.000 1.011 30 F CB 1.407 40.324 39.000 -0.137 0.000 1.226 30 F HN 0.179 nan 8.300 nan 0.000 0.491 31 H N 1.805 121.133 119.070 0.430 0.000 3.129 31 H HA 0.314 4.870 4.556 -0.001 0.000 0.342 31 H C -3.017 172.606 175.328 0.492 0.000 1.092 31 H CA -1.376 54.943 56.048 0.450 0.000 1.310 31 H CB 3.041 32.905 29.762 0.171 0.000 1.932 31 H HN 0.503 nan 8.280 nan 0.000 0.507 32 P HA 0.074 nan 4.420 nan 0.000 0.302 32 P C 0.672 178.088 177.300 0.194 0.000 1.307 32 P CA -0.174 63.016 63.100 0.149 0.000 0.754 32 P CB 0.874 32.635 31.700 0.102 0.000 1.298 33 S N -2.714 112.807 115.700 -0.299 0.000 2.489 33 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 33 S C 0.691 175.227 174.600 -0.107 0.000 0.995 33 S CA 0.319 58.118 58.200 -0.669 0.000 0.934 33 S CB -0.994 61.438 63.200 -1.279 0.000 0.771 33 S HN 0.391 nan 8.310 nan 0.000 0.522 34 D N 1.301 121.654 120.400 -0.079 0.000 2.363 34 D HA 0.451 5.091 4.640 -0.001 0.000 0.263 34 D C -0.627 175.637 176.300 -0.061 0.000 1.258 34 D CA 0.199 54.150 54.000 -0.083 0.000 0.907 34 D CB 0.016 40.747 40.800 -0.115 0.000 1.107 34 D HN 0.462 nan 8.370 nan 0.000 0.495 35 I N 1.926 122.461 120.570 -0.058 0.000 3.004 35 I HA 0.318 4.487 4.170 -0.001 0.000 0.305 35 I C -1.386 174.652 176.117 -0.132 0.000 1.312 35 I CA -0.697 60.543 61.300 -0.100 0.000 0.992 35 I CB 2.005 39.836 38.000 -0.282 0.000 1.282 35 I HN 0.181 nan 8.210 nan 0.000 0.449 36 E N 4.545 124.650 120.200 -0.159 0.000 2.224 36 E HA 0.565 4.914 4.350 -0.001 0.000 0.265 36 E C -1.828 174.615 176.600 -0.261 0.000 0.878 36 E CA -0.596 55.697 56.400 -0.177 0.000 0.759 36 E CB 2.486 32.108 29.700 -0.129 0.000 1.164 36 E HN 0.344 nan 8.360 nan 0.000 0.414 37 V N 3.936 123.604 119.914 -0.410 0.000 2.531 37 V HA 0.409 4.528 4.120 -0.001 0.000 0.301 37 V C -0.635 175.054 176.094 -0.675 0.000 1.034 37 V CA -0.862 61.071 62.300 -0.612 0.000 0.865 37 V CB 2.000 33.262 31.823 -0.936 0.000 0.995 37 V HN 0.599 nan 8.190 nan 0.000 0.424 38 D N 3.983 124.143 120.400 -0.401 0.000 2.787 38 D HA 0.514 5.154 4.640 -0.001 0.000 0.246 38 D C -0.776 175.425 176.300 -0.165 0.000 1.150 38 D CA -0.328 53.524 54.000 -0.247 0.000 0.864 38 D CB 2.915 43.628 40.800 -0.144 0.000 1.481 38 D HN 0.332 nan 8.370 nan 0.000 0.509 39 L N 2.434 123.599 121.223 -0.096 0.000 2.276 39 L HA 0.411 4.751 4.340 -0.001 0.000 0.286 39 L C -0.051 176.815 176.870 -0.006 0.000 1.061 39 L CA -0.554 54.261 54.840 -0.042 0.000 0.807 39 L CB 0.745 42.787 42.059 -0.028 0.000 1.177 39 L HN 0.142 nan 8.230 nan 0.000 0.429 40 L N 4.379 125.610 121.223 0.014 0.000 2.322 40 L HA 0.518 4.857 4.340 -0.001 0.000 0.279 40 L C -0.080 176.806 176.870 0.026 0.000 1.036 40 L CA -0.515 54.332 54.840 0.012 0.000 0.807 40 L CB 1.625 43.681 42.059 -0.006 0.000 1.226 40 L HN 0.526 nan 8.230 nan 0.000 0.433 41 K N 3.430 123.801 120.400 -0.049 0.000 2.450 41 K HA 0.269 4.588 4.320 -0.001 0.000 0.257 41 K C -0.400 176.080 176.600 -0.201 0.000 0.953 41 K CA -0.487 55.648 56.287 -0.253 0.000 0.844 41 K CB 0.729 33.142 32.500 -0.144 0.000 1.103 41 K HN 0.658 nan 8.250 nan 0.000 0.429 42 N N 3.099 121.657 118.700 -0.237 0.000 2.714 42 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 42 N C 0.535 176.002 175.510 -0.072 0.000 1.117 42 N CA 1.553 54.526 53.050 -0.129 0.000 0.719 42 N CB -1.300 37.123 38.487 -0.107 0.000 1.081 42 N HN 1.113 nan 8.380 nan 0.000 0.557 43 G N -1.610 107.152 108.800 -0.062 0.000 2.176 43 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 43 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 43 G C -0.293 174.588 174.900 -0.032 0.000 0.979 43 G CA 0.535 45.613 45.100 -0.035 0.000 0.641 43 G HN 0.406 nan 8.290 nan 0.000 0.530 44 E N 0.195 120.373 120.200 -0.037 0.000 2.191 44 E HA 0.410 4.760 4.350 -0.001 0.000 0.274 44 E C 0.481 177.070 176.600 -0.019 0.000 0.948 44 E CA -0.971 55.414 56.400 -0.026 0.000 0.802 44 E CB 1.325 31.012 29.700 -0.022 0.000 1.137 44 E HN 0.410 nan 8.360 nan 0.000 0.397 45 R N 2.971 123.462 120.500 -0.016 0.000 2.502 45 R HA 0.068 4.408 4.340 -0.001 0.000 0.292 45 R C -0.028 176.274 176.300 0.003 0.000 0.998 45 R CA 0.018 56.111 56.100 -0.013 0.000 1.056 45 R CB 0.045 30.334 30.300 -0.019 0.000 0.939 45 R HN 0.463 nan 8.270 nan 0.000 0.411 46 I N 4.959 125.538 120.570 0.015 0.000 2.441 46 I HA -0.013 4.157 4.170 -0.001 0.000 0.287 46 I C 1.265 177.398 176.117 0.026 0.000 1.049 46 I CA -0.031 61.288 61.300 0.031 0.000 1.381 46 I CB 1.437 39.465 38.000 0.047 0.000 1.409 46 I HN 0.686 nan 8.210 nan 0.000 0.523 47 E N 4.756 124.971 120.200 0.025 0.000 2.190 47 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 47 E C 0.564 177.179 176.600 0.025 0.000 0.978 47 E CA 0.551 56.966 56.400 0.024 0.000 0.839 47 E CB 0.066 29.777 29.700 0.018 0.000 0.787 47 E HN 0.557 nan 8.360 nan 0.000 0.473 48 K N 1.934 122.347 120.400 0.022 0.000 2.715 48 K HA 0.151 4.470 4.320 -0.001 0.000 0.248 48 K C 0.133 176.733 176.600 0.001 0.000 1.276 48 K CA -0.129 56.166 56.287 0.013 0.000 1.209 48 K CB -0.281 32.229 32.500 0.016 0.000 1.509 48 K HN -0.129 nan 8.250 nan 0.000 0.261 49 V N -1.799 118.115 119.914 0.001 0.000 2.495 49 V HA 0.432 4.552 4.120 -0.001 0.000 0.298 49 V C -0.550 175.464 176.094 -0.133 0.000 1.031 49 V CA -0.884 61.399 62.300 -0.028 0.000 0.871 49 V CB 1.524 33.402 31.823 0.092 0.000 0.988 49 V HN 0.423 nan 8.190 nan 0.000 0.432 50 E N 3.288 123.244 120.200 -0.407 0.000 2.227 50 E HA 0.648 4.997 4.350 -0.001 0.000 0.268 50 E C -1.119 174.972 176.600 -0.849 0.000 0.990 50 E CA -0.626 55.389 56.400 -0.642 0.000 0.856 50 E CB 1.867 31.112 29.700 -0.758 0.000 1.159 50 E HN 1.107 nan 8.360 nan 0.000 0.401 51 H N -2.273 116.386 119.070 -0.684 0.000 2.961 51 H HA 0.392 4.947 4.556 -0.000 0.000 0.371 51 H C -0.726 174.479 175.328 -0.206 0.000 1.190 51 H CA -1.059 54.608 56.048 -0.635 0.000 1.138 51 H CB 0.918 29.937 29.762 -1.238 0.000 1.816 51 H HN 0.407 nan 8.280 nan 0.000 0.551 52 S N 1.076 116.824 115.700 0.080 0.000 2.600 52 S HA 0.079 4.549 4.470 -0.001 0.000 0.265 52 S C -0.236 174.449 174.600 0.142 0.000 1.325 52 S CA -0.741 57.531 58.200 0.119 0.000 1.002 52 S CB 0.407 63.735 63.200 0.213 0.000 0.921 52 S HN 0.689 nan 8.310 nan 0.000 0.554 53 D N 1.382 121.835 120.400 0.087 0.000 2.417 53 D HA 0.080 4.720 4.640 -0.001 0.000 0.250 53 D C 0.400 176.757 176.300 0.095 0.000 1.166 53 D CA -0.095 53.962 54.000 0.095 0.000 0.881 53 D CB 0.351 41.176 40.800 0.042 0.000 1.164 53 D HN 0.530 nan 8.370 nan 0.000 0.467 54 L N 2.149 123.436 121.223 0.106 0.000 2.678 54 L HA -0.138 4.201 4.340 -0.001 0.000 0.285 54 L C 0.456 177.317 176.870 -0.015 0.000 1.233 54 L CA 1.176 56.052 54.840 0.059 0.000 0.920 54 L CB 0.269 42.348 42.059 0.033 0.000 1.176 54 L HN 0.333 nan 8.230 nan 0.000 0.495 55 S N 4.007 119.589 115.700 -0.197 0.000 2.806 55 S HA 0.855 5.325 4.470 -0.001 0.000 0.306 55 S C -0.987 173.358 174.600 -0.424 0.000 1.167 55 S CA -0.620 57.339 58.200 -0.402 0.000 0.847 55 S CB 1.640 64.475 63.200 -0.608 0.000 1.216 55 S HN 0.492 nan 8.310 nan 0.000 0.532 56 F N 0.226 119.938 119.950 -0.395 0.000 2.626 56 F HA 0.832 5.359 4.527 0.000 0.000 0.311 56 F C -0.093 175.713 175.800 0.009 0.000 1.088 56 F CA -0.890 56.963 58.000 -0.245 0.000 0.949 56 F CB 0.952 39.805 39.000 -0.245 0.000 1.322 56 F HN 0.553 nan 8.300 nan 0.000 0.461 57 S N 0.263 116.157 115.700 0.323 0.000 2.719 57 S HA 0.359 4.829 4.470 -0.001 0.000 0.285 57 S C 0.813 175.419 174.600 0.010 0.000 1.137 57 S CA -0.619 57.705 58.200 0.206 0.000 1.012 57 S CB 1.445 64.761 63.200 0.192 0.000 1.134 57 S HN 0.918 nan 8.310 nan 0.000 0.544 58 K N 0.489 120.836 120.400 -0.088 0.000 2.209 58 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 58 K C 0.659 177.029 176.600 -0.384 0.000 1.048 58 K CA 1.765 57.907 56.287 -0.241 0.000 0.940 58 K CB -0.486 31.920 32.500 -0.156 0.000 0.729 58 K HN 0.801 nan 8.250 nan 0.000 0.451 59 D N -2.036 118.239 120.400 -0.208 0.000 2.325 59 D HA -0.094 4.545 4.640 -0.001 0.000 0.225 59 D C -0.195 176.091 176.300 -0.023 0.000 1.096 59 D CA -0.089 53.833 54.000 -0.130 0.000 0.844 59 D CB -0.531 40.256 40.800 -0.021 0.000 0.925 59 D HN 0.386 nan 8.370 nan 0.000 0.513 60 W N 0.270 121.536 121.300 -0.057 0.000 1.828 60 W HA -0.284 4.375 4.660 -0.001 0.000 0.253 60 W C 0.330 176.620 176.519 -0.382 0.000 1.019 60 W CA 0.489 57.681 57.345 -0.255 0.000 0.447 60 W CB -2.504 26.751 29.460 -0.342 0.000 2.033 60 W HN 0.183 nan 8.180 nan 0.000 1.268 61 S N 0.532 116.205 115.700 -0.044 0.000 2.580 61 S HA 0.609 5.079 4.470 -0.001 0.000 0.274 61 S C -0.224 174.220 174.600 -0.260 0.000 1.329 61 S CA -0.619 57.504 58.200 -0.129 0.000 1.036 61 S CB 0.909 64.111 63.200 0.004 0.000 0.919 61 S HN 0.055 nan 8.310 nan 0.000 0.515 62 F N 1.654 121.399 119.950 -0.341 0.000 2.377 62 F HA 0.575 5.101 4.527 -0.001 0.000 0.328 62 F C 0.176 175.618 175.800 -0.596 0.000 1.094 62 F CA -0.702 56.915 58.000 -0.639 0.000 1.093 62 F CB 0.833 39.103 39.000 -1.216 0.000 1.214 62 F HN 0.753 nan 8.300 nan 0.000 0.518 63 Y N -0.010 120.277 120.300 -0.021 0.000 2.544 63 Y HA 0.815 5.365 4.550 -0.001 0.000 0.342 63 Y C -2.070 173.971 175.900 0.234 0.000 1.062 63 Y CA -1.805 56.346 58.100 0.086 0.000 1.023 63 Y CB 1.164 39.623 38.460 -0.000 0.000 1.308 63 Y HN 0.518 nan 8.280 nan 0.000 0.457 64 L N 3.903 125.396 121.223 0.450 0.000 2.455 64 L HA 0.535 4.874 4.340 -0.001 0.000 0.264 64 L C -1.662 175.496 176.870 0.480 0.000 0.968 64 L CA -1.131 53.969 54.840 0.434 0.000 0.827 64 L CB 2.474 44.791 42.059 0.430 0.000 1.317 64 L HN 0.800 nan 8.230 nan 0.000 0.407 65 L N 3.200 124.726 121.223 0.505 0.000 2.287 65 L HA 0.505 4.845 4.340 -0.001 0.000 0.287 65 L C -1.435 175.669 176.870 0.390 0.000 1.022 65 L CA 0.110 55.258 54.840 0.512 0.000 0.814 65 L CB 0.896 43.234 42.059 0.465 0.000 1.217 65 L HN 0.299 nan 8.230 nan 0.000 0.420 66 Y N 5.363 125.811 120.300 0.246 0.000 2.342 66 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 66 Y C -0.639 175.355 175.900 0.156 0.000 1.067 66 Y CA 0.009 58.194 58.100 0.142 0.000 1.128 66 Y CB 1.515 40.003 38.460 0.046 0.000 1.200 66 Y HN 0.622 nan 8.280 nan 0.000 0.464 67 Y N -0.455 119.915 120.300 0.116 0.000 2.571 67 Y HA 0.756 5.305 4.550 -0.001 0.000 0.341 67 Y C -1.058 174.898 175.900 0.093 0.000 1.076 67 Y CA -1.155 56.979 58.100 0.057 0.000 1.029 67 Y CB 1.848 40.324 38.460 0.027 0.000 1.308 67 Y HN 0.507 nan 8.280 nan 0.000 0.461 68 T N 1.226 115.917 114.554 0.229 0.000 2.894 68 T HA 0.276 4.626 4.350 -0.001 0.000 0.309 68 T C -1.551 173.215 174.700 0.109 0.000 1.208 68 T CA -0.660 61.526 62.100 0.142 0.000 1.016 68 T CB 1.691 70.553 68.868 -0.011 0.000 1.192 68 T HN 0.891 nan 8.240 nan 0.000 0.491 69 E N 2.187 122.334 120.200 -0.088 0.000 2.360 69 E HA 0.509 4.859 4.350 -0.001 0.000 0.269 69 E C -0.921 175.618 176.600 -0.102 0.000 1.022 69 E CA -0.298 55.807 56.400 -0.492 0.000 0.887 69 E CB 0.357 29.779 29.700 -0.464 0.000 0.990 69 E HN 0.442 nan 8.360 nan 0.000 0.426 70 F N 0.121 119.819 119.950 -0.419 0.000 2.703 70 F HA 0.402 4.928 4.527 -0.001 0.000 0.308 70 F C -1.550 174.098 175.800 -0.252 0.000 1.126 70 F CA -1.120 56.695 58.000 -0.309 0.000 0.959 70 F CB 1.182 39.915 39.000 -0.444 0.000 1.297 70 F HN 0.106 nan 8.300 nan 0.000 0.441 71 T N 4.563 118.884 114.554 -0.388 0.000 2.788 71 T HA 0.494 4.843 4.350 -0.001 0.000 0.296 71 T C -2.793 171.697 174.700 -0.350 0.000 1.009 71 T CA -1.132 60.714 62.100 -0.423 0.000 0.949 71 T CB 1.100 69.866 68.868 -0.170 0.000 0.946 71 T HN 0.465 nan 8.240 nan 0.000 0.453 72 P HA 0.309 nan 4.420 nan 0.000 0.279 72 P C -0.128 177.233 177.300 0.102 0.000 1.239 72 P CA -0.277 62.792 63.100 -0.051 0.000 0.789 72 P CB 0.903 32.609 31.700 0.011 0.000 0.933 73 T N -1.436 113.253 114.554 0.225 0.000 2.762 73 T HA 0.311 4.660 4.350 -0.001 0.000 0.272 73 T C 1.043 175.841 174.700 0.163 0.000 0.982 73 T CA -0.358 61.832 62.100 0.149 0.000 1.013 73 T CB 1.194 70.131 68.868 0.116 0.000 1.309 73 T HN 0.212 nan 8.240 nan 0.000 0.572 74 E N 0.209 120.471 120.200 0.103 0.000 2.072 74 E HA 0.026 4.375 4.350 -0.001 0.000 0.190 74 E C 1.611 178.260 176.600 0.082 0.000 0.982 74 E CA 1.328 57.777 56.400 0.082 0.000 0.803 74 E CB -0.050 29.680 29.700 0.050 0.000 0.755 74 E HN 0.536 nan 8.360 nan 0.000 0.453 75 K N 0.463 120.908 120.400 0.074 0.000 2.353 75 K HA 0.099 4.419 4.320 -0.001 0.000 0.195 75 K C -0.406 176.220 176.600 0.043 0.000 1.031 75 K CA -0.043 56.274 56.287 0.050 0.000 1.079 75 K CB 0.513 33.031 32.500 0.030 0.000 0.857 75 K HN 0.087 nan 8.250 nan 0.000 0.535 76 D N 2.796 123.242 120.400 0.075 0.000 2.339 76 D HA 0.087 4.727 4.640 -0.001 0.000 0.256 76 D C 0.132 176.429 176.300 -0.003 0.000 1.214 76 D CA 0.406 54.402 54.000 -0.006 0.000 0.877 76 D CB 0.860 41.697 40.800 0.060 0.000 1.111 76 D HN 0.210 nan 8.370 nan 0.000 0.478 77 E N 2.623 122.748 120.200 -0.126 0.000 2.249 77 E HA 0.420 4.769 4.350 -0.001 0.000 0.280 77 E C -1.134 175.342 176.600 -0.207 0.000 1.016 77 E CA -0.502 55.880 56.400 -0.031 0.000 0.830 77 E CB 0.924 30.619 29.700 -0.008 0.000 1.081 77 E HN 0.447 nan 8.360 nan 0.000 0.395 78 Y N -0.172 120.273 120.300 0.242 0.000 2.409 78 Y HA 0.692 5.242 4.550 -0.000 0.000 0.343 78 Y C 0.478 176.468 175.900 0.150 0.000 0.973 78 Y CA -0.257 57.937 58.100 0.156 0.000 1.064 78 Y CB 2.606 41.118 38.460 0.086 0.000 1.207 78 Y HN 0.890 nan 8.280 nan 0.000 0.452 79 A N 0.991 123.933 122.820 0.202 0.000 2.583 79 A HA 0.758 5.078 4.320 -0.001 0.000 0.289 79 A C -1.859 175.759 177.584 0.058 0.000 1.151 79 A CA -0.742 51.372 52.037 0.129 0.000 0.695 79 A CB 1.344 20.393 19.000 0.083 0.000 1.290 79 A HN 0.804 nan 8.150 nan 0.000 0.419 80 c N 0.604 119.226 118.600 0.036 0.000 2.397 80 c HA 0.814 5.384 4.570 -0.001 0.000 0.325 80 c C -0.338 173.730 174.090 -0.037 0.000 1.201 80 c CA -0.461 55.858 56.329 -0.017 0.000 1.377 80 c CB 0.359 42.867 42.510 -0.004 0.000 2.038 80 c HN 0.878 nan 8.230 nan 0.000 0.457 81 R N 4.929 125.381 120.500 -0.080 0.000 2.393 81 R HA 0.776 5.115 4.340 -0.001 0.000 0.315 81 R C -1.765 174.457 176.300 -0.130 0.000 0.952 81 R CA -0.323 55.727 56.100 -0.083 0.000 0.842 81 R CB 1.496 31.755 30.300 -0.069 0.000 1.163 81 R HN 0.638 nan 8.270 nan 0.000 0.450 82 V N 4.559 124.405 119.914 -0.113 0.000 2.487 82 V HA 0.316 4.436 4.120 -0.001 0.000 0.298 82 V C -0.581 175.455 176.094 -0.097 0.000 1.028 82 V CA -0.958 61.256 62.300 -0.144 0.000 0.860 82 V CB 1.716 33.440 31.823 -0.165 0.000 0.991 82 V HN 0.713 nan 8.190 nan 0.000 0.427 83 N N 3.012 121.655 118.700 -0.095 0.000 2.361 83 N HA 0.555 5.294 4.740 -0.001 0.000 0.302 83 N C -1.108 174.398 175.510 -0.005 0.000 1.074 83 N CA -0.312 52.709 53.050 -0.048 0.000 0.850 83 N CB 1.274 39.727 38.487 -0.057 0.000 1.228 83 N HN 0.877 nan 8.380 nan 0.000 0.491 84 H N 1.850 120.859 119.070 -0.100 0.000 3.060 84 H HA 0.094 4.650 4.556 -0.001 0.000 0.330 84 H C 0.024 175.330 175.328 -0.037 0.000 1.305 84 H CA -0.473 55.521 56.048 -0.090 0.000 1.209 84 H CB 1.175 30.860 29.762 -0.127 0.000 1.913 84 H HN 0.277 nan 8.280 nan 0.000 0.534 85 V N 3.269 122.936 119.914 -0.412 0.000 2.453 85 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 85 V C 2.148 178.273 176.094 0.051 0.000 1.068 85 V CA 3.337 65.534 62.300 -0.172 0.000 1.070 85 V CB -0.592 31.088 31.823 -0.238 0.000 0.664 85 V HN 0.905 nan 8.190 nan 0.000 0.461 86 T N -2.081 112.648 114.554 0.292 0.000 3.035 86 T HA 0.106 4.455 4.350 -0.001 0.000 0.268 86 T C 0.656 175.436 174.700 0.135 0.000 1.109 86 T CA 0.348 62.587 62.100 0.232 0.000 1.119 86 T CB -0.390 68.639 68.868 0.269 0.000 0.900 86 T HN 0.383 nan 8.240 nan 0.000 0.503 87 L N 1.716 123.014 121.223 0.125 0.000 2.307 87 L HA 0.381 4.721 4.340 -0.001 0.000 0.282 87 L C 1.291 178.183 176.870 0.036 0.000 1.051 87 L CA -0.730 54.148 54.840 0.063 0.000 0.804 87 L CB 1.571 43.659 42.059 0.049 0.000 1.197 87 L HN 0.051 nan 8.230 nan 0.000 0.431 88 S N 1.006 116.721 115.700 0.025 0.000 2.406 88 S HA -0.021 4.448 4.470 -0.001 0.000 0.228 88 S C 0.443 175.047 174.600 0.006 0.000 1.020 88 S CA 0.868 59.076 58.200 0.014 0.000 0.965 88 S CB 0.006 63.214 63.200 0.013 0.000 0.798 88 S HN 0.635 nan 8.310 nan 0.000 0.488 89 Q N -0.325 119.478 119.800 0.005 0.000 2.511 89 Q HA 0.385 4.724 4.340 -0.001 0.000 0.289 89 Q C -3.065 172.932 176.000 -0.006 0.000 1.021 89 Q CA -2.339 53.462 55.803 -0.003 0.000 0.785 89 Q CB 1.686 30.423 28.738 -0.003 0.000 1.472 89 Q HN -0.011 nan 8.270 nan 0.000 0.411 90 P HA -0.008 nan 4.420 nan 0.000 0.266 90 P C -1.121 176.168 177.300 -0.019 0.000 1.195 90 P CA 0.072 63.157 63.100 -0.024 0.000 0.768 90 P CB 0.450 32.131 31.700 -0.032 0.000 0.838 91 K N 3.282 123.667 120.400 -0.025 0.000 2.213 91 K HA 0.478 4.798 4.320 -0.001 0.000 0.270 91 K C -0.889 175.700 176.600 -0.018 0.000 1.002 91 K CA -0.281 55.997 56.287 -0.016 0.000 0.868 91 K CB 0.159 32.650 32.500 -0.016 0.000 1.093 91 K HN 0.325 nan 8.250 nan 0.000 0.454 92 I N 4.467 125.035 120.570 -0.004 0.000 2.378 92 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 92 I C -0.842 175.290 176.117 0.025 0.000 0.992 92 I CA -1.247 60.056 61.300 0.005 0.000 1.154 92 I CB 1.919 39.923 38.000 0.006 0.000 1.315 92 I HN 0.200 nan 8.210 nan 0.000 0.448 93 V N 6.452 126.390 119.914 0.041 0.000 2.407 93 V HA 0.318 4.437 4.120 -0.001 0.000 0.291 93 V C 0.085 176.240 176.094 0.102 0.000 1.018 93 V CA -0.922 61.419 62.300 0.069 0.000 0.842 93 V CB 1.479 33.351 31.823 0.081 0.000 0.996 93 V HN 0.649 nan 8.190 nan 0.000 0.426 94 K N 2.772 123.236 120.400 0.107 0.000 2.168 94 K HA 0.224 4.544 4.320 -0.001 0.000 0.258 94 K C -0.620 176.116 176.600 0.228 0.000 1.010 94 K CA -0.417 55.959 56.287 0.149 0.000 0.929 94 K CB 1.089 33.651 32.500 0.103 0.000 0.998 94 K HN 0.677 nan 8.250 nan 0.000 0.479 95 W N 3.404 124.759 121.300 0.091 0.000 2.335 95 W HA 0.108 4.768 4.660 -0.000 0.000 0.306 95 W C -0.562 176.026 176.519 0.115 0.000 1.216 95 W CA -0.423 56.986 57.345 0.106 0.000 1.237 95 W CB 0.423 29.950 29.460 0.112 0.000 1.243 95 W HN 0.427 nan 8.180 nan 0.000 0.493 96 D N 5.234 125.422 120.400 -0.354 0.000 2.177 96 D HA 0.277 4.917 4.640 -0.001 0.000 0.247 96 D C 0.388 176.282 176.300 -0.678 0.000 1.063 96 D CA -0.323 53.438 54.000 -0.399 0.000 0.867 96 D CB 1.046 41.755 40.800 -0.151 0.000 1.168 96 D HN 0.282 nan 8.370 nan 0.000 0.445 97 R N 0.000 120.172 120.500 -0.547 0.000 2.786 97 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 97 R CA 0.000 55.833 56.100 -0.445 0.000 0.921 97 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535