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 1s5e_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.400 nan 4.420 nan 0.000 0.274 2 P C -0.140 177.160 177.300 -0.000 0.000 1.231 2 P CA -0.378 62.721 63.100 -0.002 0.000 0.790 2 P CB 0.860 32.563 31.700 0.006 0.000 0.951 3 Q N 0.591 120.389 119.800 -0.004 0.000 2.217 3 Q HA 0.128 4.469 4.340 0.001 0.000 0.217 3 Q C -0.169 175.828 176.000 -0.005 0.000 0.844 3 Q CA -0.100 55.701 55.803 -0.004 0.000 0.957 3 Q CB 0.251 28.986 28.738 -0.005 0.000 1.127 3 Q HN 0.655 nan 8.270 nan 0.000 0.503 4 N N -1.665 117.031 118.700 -0.007 0.000 3.116 4 N HA 0.153 4.894 4.740 0.001 0.000 0.244 4 N C -0.141 175.361 175.510 -0.013 0.000 1.485 4 N CA -0.713 52.331 53.050 -0.010 0.000 0.884 4 N CB 0.272 38.751 38.487 -0.013 0.000 1.415 4 N HN -0.070 nan 8.380 nan 0.000 0.524 5 I N -0.464 120.093 120.570 -0.021 0.000 2.394 5 I HA -0.173 3.998 4.170 0.001 0.000 0.251 5 I C 1.067 177.163 176.117 -0.034 0.000 1.136 5 I CA 1.464 62.745 61.300 -0.031 0.000 1.425 5 I CB -0.091 37.883 38.000 -0.042 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.444 114.980 114.554 -0.031 0.000 2.777 6 T HA -0.160 4.191 4.350 0.001 0.000 0.266 6 T C 1.425 176.110 174.700 -0.024 0.000 1.040 6 T CA 1.646 63.727 62.100 -0.032 0.000 1.141 6 T CB -0.292 68.559 68.868 -0.029 0.000 0.868 6 T HN 0.372 nan 8.240 nan 0.000 0.444 7 D N 0.751 121.140 120.400 -0.018 0.000 2.178 7 D HA 0.033 4.673 4.640 0.001 0.000 0.202 7 D C 1.985 178.281 176.300 -0.007 0.000 0.974 7 D CA 0.354 54.344 54.000 -0.016 0.000 0.841 7 D CB -0.323 40.468 40.800 -0.015 0.000 0.953 7 D HN 0.262 nan 8.370 nan 0.000 0.478 8 L N -0.160 121.067 121.223 0.007 0.000 2.044 8 L HA -0.138 4.202 4.340 0.001 0.000 0.205 8 L C 2.421 179.354 176.870 0.106 0.000 1.075 8 L CA 1.152 56.023 54.840 0.051 0.000 0.747 8 L CB -0.234 41.850 42.059 0.041 0.000 0.903 8 L HN 0.078 nan 8.230 nan 0.000 0.435 9 c N -0.017 118.601 118.600 0.030 0.000 2.413 9 c HA -0.172 4.399 4.570 0.001 0.000 0.276 9 c C 3.068 177.188 174.090 0.050 0.000 1.248 9 c CA 0.862 57.194 56.329 0.004 0.000 1.742 9 c CB -1.062 41.402 42.510 -0.077 0.000 2.017 9 c HN 0.700 nan 8.230 nan 0.000 0.481 10 A N -0.207 122.616 122.820 0.005 0.000 2.076 10 A HA -0.206 4.114 4.320 0.001 0.000 0.220 10 A C 1.912 179.452 177.584 -0.074 0.000 1.160 10 A CA 1.716 53.739 52.037 -0.023 0.000 0.653 10 A CB -0.631 18.350 19.000 -0.031 0.000 0.801 10 A HN 0.811 nan 8.150 nan 0.000 0.455 11 E N -1.876 118.258 120.200 -0.109 0.000 2.478 11 E HA -0.049 4.302 4.350 0.001 0.000 0.198 11 E C -0.789 175.464 176.600 -0.579 0.000 1.046 11 E CA 0.286 56.478 56.400 -0.346 0.000 0.870 11 E CB -0.047 29.385 29.700 -0.448 0.000 0.818 11 E HN 0.788 nan 8.360 nan 0.000 0.527 12 Y N -0.640 119.577 120.300 -0.139 0.000 2.446 12 Y HA 0.292 4.842 4.550 0.001 0.000 0.345 12 Y C 0.049 175.889 175.900 -0.101 0.000 0.984 12 Y CA -1.042 56.995 58.100 -0.104 0.000 1.058 12 Y CB 1.050 39.531 38.460 0.035 0.000 1.220 12 Y HN -0.093 nan 8.280 nan 0.000 0.455 13 H N 0.697 119.913 119.070 0.245 0.000 2.607 13 H HA 0.195 4.752 4.556 0.001 0.000 0.367 13 H C -0.087 175.382 175.328 0.234 0.000 1.181 13 H CA 0.139 56.292 56.048 0.175 0.000 1.402 13 H CB 0.304 30.145 29.762 0.133 0.000 1.474 13 H HN 0.736 nan 8.280 nan 0.000 0.596 14 N N -0.951 117.926 118.700 0.295 0.000 2.776 14 N HA -0.191 4.549 4.740 0.001 0.000 0.250 14 N C -0.930 174.694 175.510 0.190 0.000 1.112 14 N CA 0.830 54.020 53.050 0.233 0.000 0.733 14 N CB -0.962 37.691 38.487 0.277 0.000 1.097 14 N HN 0.724 nan 8.380 nan 0.000 0.558 15 T N -2.351 112.249 114.554 0.076 0.000 2.942 15 T HA 0.701 5.051 4.350 0.001 0.000 0.289 15 T C -0.475 174.182 174.700 -0.071 0.000 1.044 15 T CA -0.788 61.259 62.100 -0.088 0.000 1.023 15 T CB 2.811 71.546 68.868 -0.222 0.000 1.123 15 T HN 0.303 nan 8.240 nan 0.000 0.512 16 Q N 0.289 120.025 119.800 -0.107 0.000 2.575 16 Q HA 0.562 4.903 4.340 0.001 0.000 0.290 16 Q C -1.813 174.126 176.000 -0.102 0.000 0.963 16 Q CA -1.221 54.522 55.803 -0.100 0.000 0.783 16 Q CB 1.435 30.103 28.738 -0.116 0.000 1.467 16 Q HN 0.554 nan 8.270 nan 0.000 0.402 17 I N 2.085 122.584 120.570 -0.119 0.000 2.359 17 I HA 0.344 4.515 4.170 0.001 0.000 0.294 17 I C -0.285 175.751 176.117 -0.135 0.000 0.987 17 I CA -0.424 60.822 61.300 -0.089 0.000 1.225 17 I CB 1.130 39.085 38.000 -0.075 0.000 1.366 17 I HN 0.639 nan 8.210 nan 0.000 0.466 18 H N 4.498 123.537 119.070 -0.052 0.000 2.488 18 H HA 0.292 4.848 4.556 0.000 0.000 0.322 18 H C -0.371 174.892 175.328 -0.107 0.000 1.078 18 H CA -0.346 55.677 56.048 -0.041 0.000 1.260 18 H CB 1.566 31.327 29.762 -0.002 0.000 1.425 18 H HN 0.403 nan 8.280 nan 0.000 0.471 19 T N 5.521 120.082 114.554 0.012 0.000 2.738 19 T HA 0.102 4.452 4.350 0.001 0.000 0.298 19 T C 1.115 175.778 174.700 -0.062 0.000 0.962 19 T CA -0.549 61.529 62.100 -0.036 0.000 0.972 19 T CB 0.773 69.624 68.868 -0.029 0.000 0.928 19 T HN 0.270 nan 8.240 nan 0.000 0.474 20 L N 2.293 123.437 121.223 -0.132 0.000 2.433 20 L HA 0.309 4.650 4.340 0.001 0.000 0.200 20 L C 1.126 177.937 176.870 -0.098 0.000 1.059 20 L CA 0.605 55.318 54.840 -0.211 0.000 0.835 20 L CB -1.083 40.657 42.059 -0.532 0.000 1.076 20 L HN 0.626 nan 8.230 nan 0.000 0.481 21 N N 2.089 120.755 118.700 -0.057 0.000 2.707 21 N HA -0.223 4.517 4.740 0.001 0.000 0.253 21 N C -0.361 175.170 175.510 0.036 0.000 0.998 21 N CA 1.055 54.103 53.050 -0.003 0.000 0.751 21 N CB -0.849 37.637 38.487 -0.003 0.000 0.920 21 N HN 0.454 nan 8.380 nan 0.000 0.539 22 D N -0.560 119.890 120.400 0.083 0.000 2.623 22 D HA 0.256 4.896 4.640 0.001 0.000 0.241 22 D C -0.670 175.811 176.300 0.300 0.000 1.241 22 D CA -0.693 53.413 54.000 0.177 0.000 0.788 22 D CB 1.131 42.058 40.800 0.213 0.000 1.413 22 D HN 0.191 nan 8.370 nan 0.000 0.429 23 K N 1.136 121.682 120.400 0.244 0.000 2.138 23 K HA 0.448 4.769 4.320 0.001 0.000 0.251 23 K C 0.143 176.881 176.600 0.231 0.000 1.015 23 K CA -0.572 55.835 56.287 0.201 0.000 0.917 23 K CB 0.779 33.327 32.500 0.080 0.000 1.021 23 K HN 0.367 nan 8.250 nan 0.000 0.485 24 I N 2.223 122.824 120.570 0.051 0.000 2.556 24 I HA -0.041 4.130 4.170 0.001 0.000 0.284 24 I C 0.840 176.992 176.117 0.059 0.000 1.114 24 I CA -0.208 60.966 61.300 -0.211 0.000 1.418 24 I CB 0.313 38.282 38.000 -0.053 0.000 1.394 24 I HN 0.683 nan 8.210 nan 0.000 0.552 25 F N 5.360 125.231 119.950 -0.131 0.000 2.270 25 F HA -0.001 4.527 4.527 0.002 0.000 0.295 25 F C 1.213 177.099 175.800 0.145 0.000 1.087 25 F CA 0.533 58.557 58.000 0.041 0.000 1.365 25 F CB 0.321 39.331 39.000 0.017 0.000 1.056 25 F HN 0.516 nan 8.300 nan 0.000 0.506 26 S N -1.346 114.362 115.700 0.014 0.000 2.541 26 S HA 0.416 4.886 4.470 0.001 0.000 0.271 26 S C -1.605 172.834 174.600 -0.267 0.000 1.133 26 S CA -0.610 57.473 58.200 -0.196 0.000 0.876 26 S CB 1.494 64.636 63.200 -0.097 0.000 1.105 26 S HN 0.228 nan 8.310 nan 0.000 0.470 27 Y N 1.259 121.150 120.300 -0.682 0.000 2.361 27 Y HA 0.664 5.215 4.550 0.001 0.000 0.337 27 Y C -1.000 174.698 175.900 -0.336 0.000 0.965 27 Y CA -0.160 57.629 58.100 -0.519 0.000 1.091 27 Y CB 2.263 40.283 38.460 -0.732 0.000 1.182 27 Y HN 0.867 nan 8.280 nan 0.000 0.450 28 T N 6.570 120.654 114.554 -0.783 0.000 2.841 28 T HA 0.387 4.738 4.350 0.001 0.000 0.285 28 T C -1.324 172.979 174.700 -0.662 0.000 0.991 28 T CA -0.849 60.939 62.100 -0.521 0.000 0.966 28 T CB 1.181 69.877 68.868 -0.285 0.000 0.962 28 T HN 0.725 nan 8.240 nan 0.000 0.438 29 E N 0.967 120.925 120.200 -0.404 0.000 2.343 29 E HA 0.764 5.114 4.350 0.001 0.000 0.270 29 E C -1.161 175.374 176.600 -0.109 0.000 0.895 29 E CA -1.012 55.242 56.400 -0.242 0.000 0.767 29 E CB 2.083 31.717 29.700 -0.110 0.000 1.248 29 E HN 0.397 nan 8.360 nan 0.000 0.440 30 S N 1.586 117.241 115.700 -0.074 0.000 2.547 30 S HA 0.338 4.809 4.470 0.001 0.000 0.281 30 S C -0.232 174.354 174.600 -0.024 0.000 1.118 30 S CA -0.878 57.294 58.200 -0.046 0.000 0.947 30 S CB 0.886 64.057 63.200 -0.048 0.000 1.053 30 S HN 0.684 nan 8.310 nan 0.000 0.482 31 L N 2.939 124.153 121.223 -0.015 0.000 2.769 31 L HA 0.784 5.125 4.340 0.001 0.000 0.240 31 L C 0.646 177.512 176.870 -0.007 0.000 1.163 31 L CA -0.466 54.369 54.840 -0.007 0.000 0.962 31 L CB -0.076 41.982 42.059 -0.002 0.000 1.258 31 L HN 0.562 nan 8.230 nan 0.000 0.513 32 A N 0.791 123.605 122.820 -0.011 0.000 2.445 32 A HA 0.548 4.869 4.320 0.001 0.000 0.242 32 A C 0.961 178.541 177.584 -0.007 0.000 1.075 32 A CA 0.221 52.253 52.037 -0.009 0.000 0.777 32 A CB -0.136 18.857 19.000 -0.012 0.000 1.013 32 A HN 0.429 nan 8.150 nan 0.000 0.493 33 G N 1.059 109.857 108.800 -0.005 0.000 2.272 33 G HA2 0.387 4.348 3.960 0.001 0.000 0.247 33 G HA3 0.387 4.348 3.960 0.001 0.000 0.247 33 G C 0.516 175.415 174.900 -0.002 0.000 1.272 33 G CA 0.136 45.234 45.100 -0.003 0.000 0.921 33 G HN 0.914 nan 8.290 nan 0.000 0.495 34 K N 0.787 121.187 120.400 0.000 0.000 3.547 34 K HA -0.170 4.151 4.320 0.001 0.000 0.309 34 K C 0.768 177.368 176.600 0.001 0.000 1.324 34 K CA 1.326 57.614 56.287 0.002 0.000 0.988 34 K CB -1.031 31.469 32.500 0.000 0.000 1.261 34 K HN 0.720 nan 8.250 nan 0.000 0.444 35 R N 1.014 121.513 120.500 -0.002 0.000 2.734 35 R HA 0.117 4.458 4.340 0.001 0.000 0.395 35 R C -0.787 175.508 176.300 -0.009 0.000 1.096 35 R CA -0.344 55.753 56.100 -0.005 0.000 1.071 35 R CB 0.535 30.829 30.300 -0.010 0.000 1.348 35 R HN 0.085 nan 8.270 nan 0.000 0.600 36 E N 2.842 123.040 120.200 -0.003 0.000 1.865 36 E HA 0.151 4.502 4.350 0.001 0.000 0.269 36 E C 0.331 176.929 176.600 -0.004 0.000 1.177 36 E CA 0.185 56.582 56.400 -0.004 0.000 0.932 36 E CB 0.398 30.099 29.700 0.001 0.000 1.066 36 E HN 0.314 nan 8.360 nan 0.000 0.405 37 M N -0.506 119.084 119.600 -0.017 0.000 2.721 37 M HA 0.852 5.333 4.480 0.001 0.000 0.271 37 M C -1.638 174.626 176.300 -0.060 0.000 1.259 37 M CA -1.207 54.082 55.300 -0.019 0.000 0.835 37 M CB 1.828 34.422 32.600 -0.009 0.000 1.689 37 M HN 0.168 nan 8.290 nan 0.000 0.470 38 A N 1.528 124.309 122.820 -0.065 0.000 2.401 38 A HA 0.928 5.248 4.320 0.001 0.000 0.310 38 A C -1.343 176.162 177.584 -0.132 0.000 1.075 38 A CA -0.791 51.145 52.037 -0.169 0.000 0.746 38 A CB 1.431 20.347 19.000 -0.141 0.000 1.277 38 A HN 0.826 nan 8.150 nan 0.000 0.425 39 I N 2.534 122.968 120.570 -0.227 0.000 2.533 39 I HA 0.471 4.641 4.170 0.001 0.000 0.290 39 I C -0.575 175.450 176.117 -0.153 0.000 1.056 39 I CA -0.498 60.728 61.300 -0.123 0.000 1.057 39 I CB 1.900 39.836 38.000 -0.106 0.000 1.240 39 I HN 0.722 nan 8.210 nan 0.000 0.423 40 I N 2.387 122.953 120.570 -0.008 0.000 2.740 40 I HA 0.844 5.014 4.170 0.001 0.000 0.303 40 I C -0.239 175.904 176.117 0.045 0.000 1.044 40 I CA -0.358 60.943 61.300 0.001 0.000 1.064 40 I CB 2.342 40.375 38.000 0.055 0.000 1.249 40 I HN 0.584 nan 8.210 nan 0.000 0.433 41 T N 0.419 114.957 114.554 -0.027 0.000 2.916 41 T HA 0.704 5.055 4.350 0.001 0.000 0.292 41 T C -0.849 173.769 174.700 -0.136 0.000 1.064 41 T CA -0.552 61.572 62.100 0.041 0.000 1.011 41 T CB 1.708 70.640 68.868 0.106 0.000 1.152 41 T HN 0.457 nan 8.240 nan 0.000 0.510 42 F N 0.545 120.611 119.950 0.193 0.000 2.575 42 F HA 0.506 5.034 4.527 0.001 0.000 0.330 42 F C 1.778 177.578 175.800 0.000 0.000 1.056 42 F CA -1.387 56.720 58.000 0.179 0.000 0.964 42 F CB 1.986 41.087 39.000 0.169 0.000 1.258 42 F HN 0.804 nan 8.300 nan 0.000 0.484 43 K N -0.333 120.141 120.400 0.123 0.000 2.280 43 K HA -0.174 4.146 4.320 0.001 0.000 0.202 43 K C 0.582 177.078 176.600 -0.173 0.000 1.047 43 K CA 1.998 58.128 56.287 -0.261 0.000 0.942 43 K CB -0.719 31.706 32.500 -0.125 0.000 0.739 43 K HN 0.794 nan 8.250 nan 0.000 0.457 44 N N -0.308 118.384 118.700 -0.013 0.000 2.449 44 N HA 0.058 4.798 4.740 0.001 0.000 0.191 44 N C 0.963 176.451 175.510 -0.037 0.000 1.161 44 N CA 0.161 53.198 53.050 -0.022 0.000 0.863 44 N CB 0.485 38.983 38.487 0.017 0.000 0.980 44 N HN 0.352 nan 8.380 nan 0.000 0.458 45 G N -0.321 108.448 108.800 -0.053 0.000 2.234 45 G HA2 -0.308 3.653 3.960 0.001 0.000 0.235 45 G HA3 -0.308 3.653 3.960 0.001 0.000 0.235 45 G C 0.279 175.140 174.900 -0.065 0.000 0.997 45 G CA -0.084 44.978 45.100 -0.064 0.000 0.623 45 G HN 0.727 nan 8.290 nan 0.000 0.514 46 A N 0.547 123.352 122.820 -0.026 0.000 2.520 46 A HA 0.586 4.906 4.320 0.001 0.000 0.245 46 A C 0.560 177.997 177.584 -0.245 0.000 1.072 46 A CA 1.636 53.566 52.037 -0.177 0.000 0.761 46 A CB 0.227 19.187 19.000 -0.066 0.000 1.004 46 A HN 0.889 nan 8.150 nan 0.000 0.499 47 T N 2.403 116.573 114.554 -0.641 0.000 2.861 47 T HA 0.676 5.027 4.350 0.001 0.000 0.287 47 T C -1.039 173.177 174.700 -0.807 0.000 1.003 47 T CA 0.015 61.832 62.100 -0.471 0.000 0.977 47 T CB 0.615 69.325 68.868 -0.263 0.000 0.996 47 T HN 0.392 nan 8.240 nan 0.000 0.448 48 F N 1.583 121.560 119.950 0.045 0.000 2.601 48 F HA 0.537 5.065 4.527 0.001 0.000 0.309 48 F C -0.013 175.822 175.800 0.058 0.000 1.089 48 F CA -1.103 56.938 58.000 0.068 0.000 0.940 48 F CB 2.104 41.168 39.000 0.107 0.000 1.273 48 F HN 0.495 nan 8.300 nan 0.000 0.450 49 Q N 0.424 120.379 119.800 0.258 0.000 2.351 49 Q HA 0.850 5.190 4.340 0.001 0.000 0.273 49 Q C -1.863 174.241 176.000 0.173 0.000 1.077 49 Q CA -1.160 54.736 55.803 0.156 0.000 0.843 49 Q CB 2.571 31.375 28.738 0.110 0.000 1.367 49 Q HN 0.429 nan 8.270 nan 0.000 0.449 50 V N 2.000 121.984 119.914 0.115 0.000 2.370 50 V HA 0.181 4.301 4.120 0.001 0.000 0.279 50 V C -0.038 176.112 176.094 0.094 0.000 1.029 50 V CA -0.569 61.799 62.300 0.114 0.000 0.870 50 V CB 0.991 32.863 31.823 0.082 0.000 0.984 50 V HN 0.775 nan 8.190 nan 0.000 0.451 51 E N 2.631 122.910 120.200 0.131 0.000 2.415 51 E HA 0.141 4.492 4.350 0.001 0.000 0.262 51 E C -0.344 176.315 176.600 0.099 0.000 1.038 51 E CA -0.376 56.102 56.400 0.131 0.000 0.921 51 E CB 1.047 30.871 29.700 0.207 0.000 0.950 51 E HN 0.497 nan 8.360 nan 0.000 0.438 52 V N 4.941 124.905 119.914 0.083 0.000 2.644 52 V HA -0.042 4.078 4.120 0.001 0.000 0.305 52 V C -1.970 174.204 176.094 0.133 0.000 1.053 52 V CA -0.886 61.455 62.300 0.069 0.000 1.186 52 V CB -0.268 31.583 31.823 0.047 0.000 0.895 52 V HN 0.612 nan 8.190 nan 0.000 0.490 53 P HA 0.384 nan 4.420 nan 0.000 0.267 53 P C 0.258 177.676 177.300 0.196 0.000 1.205 53 P CA 0.544 63.706 63.100 0.103 0.000 0.765 53 P CB 0.777 32.469 31.700 -0.013 0.000 0.828 54 G N 0.432 109.444 108.800 0.354 0.000 2.682 54 G HA2 0.345 4.306 3.960 0.001 0.000 0.303 54 G HA3 0.345 4.306 3.960 0.001 0.000 0.303 54 G C 0.542 175.459 174.900 0.028 0.000 1.341 54 G CA -0.259 44.903 45.100 0.104 0.000 0.784 54 G HN 0.307 nan 8.290 nan 0.000 0.497 55 S N -0.346 115.328 115.700 -0.044 0.000 2.547 55 S HA -0.129 4.342 4.470 0.001 0.000 0.235 55 S C 1.782 176.306 174.600 -0.125 0.000 0.980 55 S CA 1.562 59.728 58.200 -0.057 0.000 0.941 55 S CB -0.078 63.094 63.200 -0.046 0.000 0.763 55 S HN 0.724 nan 8.310 nan 0.000 0.532 56 Q N 0.990 120.627 119.800 -0.271 0.000 2.472 56 Q HA 0.046 4.386 4.340 0.001 0.000 0.208 56 Q C -0.427 175.318 176.000 -0.424 0.000 0.958 56 Q CA 0.641 56.212 55.803 -0.386 0.000 0.932 56 Q CB -0.530 27.891 28.738 -0.529 0.000 1.007 56 Q HN 0.760 nan 8.270 nan 0.000 0.508 57 H N 0.911 119.930 119.070 -0.084 0.000 2.499 57 H HA 0.512 5.068 4.556 0.001 0.000 0.340 57 H C 0.116 175.428 175.328 -0.026 0.000 1.148 57 H CA -0.996 55.015 56.048 -0.063 0.000 1.215 57 H CB 1.661 31.394 29.762 -0.049 0.000 1.529 57 H HN 0.215 nan 8.280 nan 0.000 0.510 58 I N -1.182 119.464 120.570 0.127 0.000 2.797 58 I HA 0.227 4.398 4.170 0.001 0.000 0.310 58 I C 0.312 176.472 176.117 0.072 0.000 0.990 58 I CA -0.734 60.614 61.300 0.081 0.000 1.228 58 I CB 1.166 39.208 38.000 0.070 0.000 1.406 58 I HN 0.500 nan 8.210 nan 0.000 0.534 59 D N 1.828 122.258 120.400 0.049 0.000 2.149 59 D HA -0.181 4.460 4.640 0.001 0.000 0.198 59 D C 2.308 178.626 176.300 0.030 0.000 0.990 59 D CA 2.062 56.083 54.000 0.035 0.000 0.839 59 D CB -0.119 40.697 40.800 0.027 0.000 0.948 59 D HN 0.798 nan 8.370 nan 0.000 0.460 60 S N 0.170 115.892 115.700 0.037 0.000 2.442 60 S HA -0.166 4.305 4.470 0.001 0.000 0.236 60 S C 1.791 176.409 174.600 0.030 0.000 1.007 60 S CA 0.701 58.922 58.200 0.034 0.000 0.965 60 S CB -0.329 62.897 63.200 0.043 0.000 0.773 60 S HN 0.312 nan 8.310 nan 0.000 0.504 61 Q N 0.577 120.397 119.800 0.034 0.000 2.297 61 Q HA 0.038 4.379 4.340 0.001 0.000 0.204 61 Q C 1.785 177.757 176.000 -0.048 0.000 0.962 61 Q CA 0.635 56.444 55.803 0.011 0.000 0.879 61 Q CB -0.051 28.704 28.738 0.028 0.000 0.947 61 Q HN 0.357 nan 8.270 nan 0.000 0.462 62 K N 1.573 121.948 120.400 -0.042 0.000 2.044 62 K HA -0.204 4.116 4.320 0.001 0.000 0.210 62 K C 1.922 178.497 176.600 -0.042 0.000 1.049 62 K CA 1.770 58.021 56.287 -0.060 0.000 0.927 62 K CB -0.386 32.098 32.500 -0.026 0.000 0.713 62 K HN 0.373 nan 8.250 nan 0.000 0.443 63 K N 0.211 120.601 120.400 -0.018 0.000 2.148 63 K HA 0.030 4.350 4.320 0.001 0.000 0.204 63 K C 2.068 178.663 176.600 -0.007 0.000 1.050 63 K CA 1.376 57.658 56.287 -0.008 0.000 0.942 63 K CB -0.196 32.305 32.500 0.001 0.000 0.724 63 K HN 0.015 nan 8.250 nan 0.000 0.446 64 A N 1.608 124.423 122.820 -0.008 0.000 1.970 64 A HA 0.059 4.380 4.320 0.001 0.000 0.216 64 A C 2.108 179.688 177.584 -0.007 0.000 1.170 64 A CA 0.706 52.743 52.037 0.000 0.000 0.645 64 A CB -0.443 18.565 19.000 0.014 0.000 0.816 64 A HN 0.293 nan 8.150 nan 0.000 0.447 65 I N -0.107 120.440 120.570 -0.039 0.000 2.226 65 I HA -0.221 3.950 4.170 0.001 0.000 0.245 65 I C 2.357 178.465 176.117 -0.015 0.000 1.100 65 I CA 1.221 62.491 61.300 -0.050 0.000 1.374 65 I CB -0.249 37.666 38.000 -0.141 0.000 1.057 65 I HN 0.281 nan 8.210 nan 0.000 0.413 66 E N 0.516 120.707 120.200 -0.015 0.000 2.072 66 E HA -0.229 4.122 4.350 0.001 0.000 0.191 66 E C 2.141 178.750 176.600 0.015 0.000 0.985 66 E CA 0.927 57.329 56.400 0.003 0.000 0.801 66 E CB -0.430 29.270 29.700 -0.000 0.000 0.750 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.333 120.840 120.500 0.011 0.000 2.081 67 R HA -0.135 4.206 4.340 0.001 0.000 0.235 67 R C 2.307 178.622 176.300 0.025 0.000 1.131 67 R CA 1.633 57.742 56.100 0.015 0.000 0.960 67 R CB -0.186 30.121 30.300 0.012 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.436 68 M N 1.201 120.818 119.600 0.029 0.000 2.117 68 M HA -0.112 4.368 4.480 0.001 0.000 0.262 68 M C 1.624 177.965 176.300 0.068 0.000 1.065 68 M CA 1.817 57.142 55.300 0.043 0.000 1.114 68 M CB 0.019 32.645 32.600 0.045 0.000 1.361 68 M HN 0.014 nan 8.290 nan 0.000 0.408 69 K N -0.186 120.258 120.400 0.074 0.000 2.097 69 K HA -0.154 4.166 4.320 0.001 0.000 0.206 69 K C 1.582 178.254 176.600 0.119 0.000 1.049 69 K CA 1.481 57.842 56.287 0.123 0.000 0.933 69 K CB -0.349 32.215 32.500 0.107 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.169 120.606 120.400 0.061 0.000 2.117 70 D HA -0.106 4.535 4.640 0.001 0.000 0.198 70 D C 1.848 178.152 176.300 0.007 0.000 0.982 70 D CA 1.252 55.265 54.000 0.023 0.000 0.828 70 D CB -0.394 40.414 40.800 0.013 0.000 0.967 70 D HN 0.093 nan 8.370 nan 0.000 0.464 71 T N 1.120 115.689 114.554 0.025 0.000 2.720 71 T HA -0.076 4.275 4.350 0.001 0.000 0.268 71 T C 2.156 176.873 174.700 0.029 0.000 1.037 71 T CA 0.624 62.736 62.100 0.021 0.000 1.144 71 T CB -0.207 68.678 68.868 0.029 0.000 0.864 71 T HN 0.133 nan 8.240 nan 0.000 0.444 72 L N 0.307 121.571 121.223 0.068 0.000 2.093 72 L HA -0.001 4.339 4.340 0.001 0.000 0.208 72 L C 2.837 179.702 176.870 -0.009 0.000 1.085 72 L CA 1.173 56.081 54.840 0.113 0.000 0.755 72 L CB -0.508 41.693 42.059 0.238 0.000 0.904 72 L HN 0.153 nan 8.230 nan 0.000 0.435 73 R N 0.907 121.285 120.500 -0.203 0.000 2.073 73 R HA -0.150 4.191 4.340 0.001 0.000 0.234 73 R C 2.318 178.480 176.300 -0.231 0.000 1.134 73 R CA 1.459 57.213 56.100 -0.577 0.000 0.952 73 R CB -0.205 29.782 30.300 -0.522 0.000 0.850 73 R HN 0.257 nan 8.270 nan 0.000 0.433 74 I N 0.769 121.270 120.570 -0.116 0.000 2.179 74 I HA -0.257 3.913 4.170 0.001 0.000 0.242 74 I C 2.608 178.695 176.117 -0.050 0.000 1.088 74 I CA 1.382 62.641 61.300 -0.068 0.000 1.357 74 I CB -0.411 37.565 38.000 -0.040 0.000 1.051 74 I HN 0.299 nan 8.210 nan 0.000 0.409 75 A N 0.157 122.965 122.820 -0.020 0.000 1.908 75 A HA -0.295 4.025 4.320 0.001 0.000 0.218 75 A C 2.313 179.889 177.584 -0.013 0.000 1.181 75 A CA 1.768 53.806 52.037 0.002 0.000 0.627 75 A CB -1.104 17.923 19.000 0.045 0.000 0.818 75 A HN 0.540 nan 8.150 nan 0.000 0.445 76 Y N 0.516 120.754 120.300 -0.103 0.000 2.097 76 Y HA -0.178 4.372 4.550 0.001 0.000 0.282 76 Y C 1.945 177.778 175.900 -0.111 0.000 1.152 76 Y CA 2.047 60.079 58.100 -0.112 0.000 1.136 76 Y CB -0.393 37.971 38.460 -0.159 0.000 0.975 76 Y HN 0.202 nan 8.280 nan 0.000 0.498 77 L N -0.330 120.782 121.223 -0.185 0.000 2.141 77 L HA -0.158 4.183 4.340 0.001 0.000 0.209 77 L C 2.280 179.018 176.870 -0.220 0.000 1.094 77 L CA 1.765 56.469 54.840 -0.227 0.000 0.763 77 L CB -0.821 41.190 42.059 -0.080 0.000 0.908 77 L HN 0.408 nan 8.230 nan 0.000 0.437 78 T N -4.280 110.178 114.554 -0.160 0.000 3.129 78 T HA 0.034 4.384 4.350 0.001 0.000 0.251 78 T C 0.637 175.264 174.700 -0.122 0.000 1.117 78 T CA -0.197 61.833 62.100 -0.116 0.000 1.034 78 T CB -0.172 68.654 68.868 -0.070 0.000 0.968 78 T HN 0.375 nan 8.240 nan 0.000 0.526 79 E N 0.520 120.610 120.200 -0.183 0.000 2.328 79 E HA -0.187 4.164 4.350 0.001 0.000 0.233 79 E C 0.163 176.731 176.600 -0.054 0.000 1.219 79 E CA 0.059 56.375 56.400 -0.140 0.000 0.717 79 E CB -2.017 27.605 29.700 -0.129 0.000 1.210 79 E HN 0.842 nan 8.360 nan 0.000 0.381 80 A N 0.739 123.538 122.820 -0.034 0.000 2.401 80 A HA 0.516 4.837 4.320 0.001 0.000 0.259 80 A C 0.624 178.233 177.584 0.041 0.000 1.103 80 A CA 0.350 52.388 52.037 0.001 0.000 0.789 80 A CB 0.453 19.454 19.000 0.002 0.000 1.035 80 A HN 0.368 nan 8.150 nan 0.000 0.491 81 K N 1.636 122.063 120.400 0.046 0.000 2.379 81 K HA 0.497 4.817 4.320 0.001 0.000 0.284 81 K C -0.008 176.641 176.600 0.082 0.000 1.044 81 K CA 0.229 56.562 56.287 0.076 0.000 0.974 81 K CB 0.424 32.957 32.500 0.054 0.000 0.962 81 K HN 1.917 nan 8.250 nan 0.000 0.474 82 V N 1.957 121.950 119.914 0.133 0.000 2.465 82 V HA 0.244 4.365 4.120 0.001 0.000 0.279 82 V C 1.094 177.208 176.094 0.033 0.000 1.045 82 V CA 0.026 62.386 62.300 0.099 0.000 0.938 82 V CB 1.421 33.346 31.823 0.170 0.000 0.986 82 V HN 1.071 nan 8.190 nan 0.000 0.467 83 E N 4.882 125.084 120.200 0.004 0.000 2.022 83 E HA 0.100 4.451 4.350 0.001 0.000 0.190 83 E C 0.230 176.799 176.600 -0.052 0.000 0.973 83 E CA 0.695 57.084 56.400 -0.019 0.000 0.816 83 E CB 0.333 30.024 29.700 -0.014 0.000 0.781 83 E HN 0.787 nan 8.360 nan 0.000 0.456 84 K N 0.022 120.388 120.400 -0.057 0.000 2.435 84 K HA 0.505 4.825 4.320 0.001 0.000 0.251 84 K C -1.196 175.339 176.600 -0.109 0.000 0.954 84 K CA -0.553 55.686 56.287 -0.081 0.000 0.820 84 K CB 2.358 34.822 32.500 -0.060 0.000 1.292 84 K HN 0.030 nan 8.250 nan 0.000 0.436 85 L N 1.441 122.573 121.223 -0.151 0.000 2.362 85 L HA 0.440 4.781 4.340 0.001 0.000 0.275 85 L C -0.720 176.074 176.870 -0.127 0.000 0.998 85 L CA -1.038 53.686 54.840 -0.193 0.000 0.820 85 L CB 1.868 43.667 42.059 -0.433 0.000 1.270 85 L HN 0.698 nan 8.230 nan 0.000 0.415 86 c N 5.407 123.920 118.600 -0.144 0.000 2.415 86 c HA 0.720 5.291 4.570 0.001 0.000 0.369 86 c C 0.218 174.171 174.090 -0.229 0.000 1.279 86 c CA -0.371 55.850 56.329 -0.179 0.000 1.886 86 c CB -0.096 42.276 42.510 -0.230 0.000 2.468 86 c HN 0.617 nan 8.230 nan 0.000 0.553 87 V N 4.695 124.502 119.914 -0.177 0.000 3.078 87 V HA 0.693 4.814 4.120 0.001 0.000 0.311 87 V C -0.946 175.025 176.094 -0.206 0.000 1.138 87 V CA -0.926 61.310 62.300 -0.107 0.000 1.007 87 V CB 1.713 33.674 31.823 0.229 0.000 1.045 87 V HN 0.922 nan 8.190 nan 0.000 0.432 88 W N 3.226 124.532 121.300 0.010 0.000 2.322 88 W HA 0.354 5.014 4.660 0.001 0.000 0.307 88 W C 0.476 176.905 176.519 -0.150 0.000 1.220 88 W CA -0.067 57.255 57.345 -0.039 0.000 1.210 88 W CB 1.522 30.975 29.460 -0.012 0.000 1.223 88 W HN 1.017 nan 8.180 nan 0.000 0.511 89 N N 1.119 119.782 118.700 -0.063 0.000 2.270 89 N HA -0.138 4.603 4.740 0.001 0.000 0.198 89 N C 0.268 175.727 175.510 -0.084 0.000 1.117 89 N CA 0.062 52.848 53.050 -0.439 0.000 0.845 89 N CB -0.448 37.791 38.487 -0.413 0.000 0.980 89 N HN 0.257 nan 8.380 nan 0.000 0.486 90 N N 0.138 118.876 118.700 0.063 0.000 2.279 90 N HA 0.067 4.807 4.740 0.001 0.000 0.226 90 N C -0.586 174.974 175.510 0.082 0.000 1.126 90 N CA -0.078 53.018 53.050 0.076 0.000 0.846 90 N CB 0.342 38.870 38.487 0.068 0.000 1.050 90 N HN -0.008 nan 8.380 nan 0.000 0.502 91 K N -0.219 120.257 120.400 0.128 0.000 2.385 91 K HA 0.487 4.807 4.320 0.001 0.000 0.248 91 K C -0.898 175.825 176.600 0.205 0.000 0.955 91 K CA -0.407 55.961 56.287 0.134 0.000 0.816 91 K CB 1.968 34.547 32.500 0.133 0.000 1.250 91 K HN -0.057 nan 8.250 nan 0.000 0.434 92 T N 2.867 117.503 114.554 0.137 0.000 2.840 92 T HA 0.412 4.763 4.350 0.001 0.000 0.287 92 T C -2.346 172.393 174.700 0.064 0.000 0.991 92 T CA -1.309 60.858 62.100 0.112 0.000 0.964 92 T CB 1.584 70.492 68.868 0.067 0.000 0.954 92 T HN 0.276 nan 8.240 nan 0.000 0.438 93 P HA 0.171 nan 4.420 nan 0.000 0.271 93 P C -0.049 177.369 177.300 0.197 0.000 1.244 93 P CA -0.469 62.650 63.100 0.031 0.000 0.793 93 P CB 0.283 31.967 31.700 -0.027 0.000 0.984 94 H N -0.539 118.581 119.070 0.083 0.000 3.001 94 H HA 0.237 4.794 4.556 0.001 0.000 0.334 94 H C 0.197 175.711 175.328 0.310 0.000 1.034 94 H CA -0.580 55.607 56.048 0.231 0.000 1.420 94 H CB 0.432 30.390 29.762 0.328 0.000 1.405 94 H HN 0.433 nan 8.280 nan 0.000 0.593 95 A N 4.885 127.963 122.820 0.431 0.000 2.274 95 A HA 0.316 4.637 4.320 0.001 0.000 0.309 95 A C 0.153 177.976 177.584 0.399 0.000 1.226 95 A CA -0.673 51.606 52.037 0.404 0.000 0.853 95 A CB 0.189 19.431 19.000 0.402 0.000 1.146 95 A HN 0.658 nan 8.150 nan 0.000 0.518 96 I N 2.349 123.092 120.570 0.288 0.000 2.556 96 I HA 0.158 4.328 4.170 0.001 0.000 0.284 96 I C 1.319 177.506 176.117 0.117 0.000 1.114 96 I CA 0.295 61.674 61.300 0.131 0.000 1.418 96 I CB 1.426 39.479 38.000 0.087 0.000 1.394 96 I HN 0.790 nan 8.210 nan 0.000 0.552 97 A N 5.291 127.999 122.820 -0.187 0.000 2.055 97 A HA 0.730 5.051 4.320 0.001 0.000 0.205 97 A C 0.772 178.228 177.584 -0.214 0.000 1.235 97 A CA 0.718 52.523 52.037 -0.387 0.000 0.822 97 A CB 0.295 18.552 19.000 -1.238 0.000 0.903 97 A HN 0.755 nan 8.150 nan 0.000 0.473 98 A N -1.044 121.663 122.820 -0.188 0.000 2.612 98 A HA 0.695 5.015 4.320 0.001 0.000 0.293 98 A C -1.375 176.154 177.584 -0.093 0.000 1.075 98 A CA -0.248 51.719 52.037 -0.116 0.000 0.680 98 A CB 0.717 19.644 19.000 -0.122 0.000 1.279 98 A HN 0.697 nan 8.150 nan 0.000 0.411 99 I N 0.904 121.440 120.570 -0.056 0.000 2.686 99 I HA 0.680 4.851 4.170 0.001 0.000 0.295 99 I C -0.373 175.726 176.117 -0.030 0.000 1.114 99 I CA -0.308 60.965 61.300 -0.043 0.000 1.038 99 I CB 2.273 40.266 38.000 -0.013 0.000 1.238 99 I HN 0.912 nan 8.210 nan 0.000 0.420 100 S N 7.164 122.846 115.700 -0.029 0.000 2.513 100 S HA 0.764 5.235 4.470 0.001 0.000 0.299 100 S C -0.866 173.731 174.600 -0.005 0.000 1.087 100 S CA -0.857 57.333 58.200 -0.018 0.000 1.012 100 S CB 1.935 65.121 63.200 -0.024 0.000 1.044 100 S HN 0.627 nan 8.310 nan 0.000 0.485 101 M N 2.246 121.847 119.600 0.001 0.000 2.395 101 M HA 0.722 5.202 4.480 0.001 0.000 0.307 101 M C -0.691 175.612 176.300 0.004 0.000 1.091 101 M CA -0.583 54.722 55.300 0.009 0.000 0.919 101 M CB 2.437 35.046 32.600 0.015 0.000 1.662 101 M HN 0.964 nan 8.290 nan 0.000 0.440 102 A N 3.186 126.009 122.820 0.005 0.000 2.414 102 A HA 0.962 5.282 4.320 0.001 0.000 0.306 102 A C -0.704 176.882 177.584 0.004 0.000 1.054 102 A CA -0.527 51.511 52.037 0.002 0.000 0.724 102 A CB 1.280 20.279 19.000 -0.001 0.000 1.267 102 A HN 0.926 nan 8.150 nan 0.000 0.418 103 N N 0.000 118.701 118.700 0.002 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667