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 1s5c_1_D 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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.425 nan 4.420 nan 0.000 0.277 2 P C 0.001 177.306 177.300 0.008 0.000 1.240 2 P CA -0.447 62.659 63.100 0.010 0.000 0.798 2 P CB 1.185 32.895 31.700 0.017 0.000 0.979 3 Q N 0.391 120.193 119.800 0.004 0.000 2.319 3 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 3 Q C -0.035 175.964 176.000 -0.000 0.000 0.896 3 Q CA 0.157 55.961 55.803 0.002 0.000 0.942 3 Q CB 0.174 28.912 28.738 0.001 0.000 1.083 3 Q HN 0.670 nan 8.270 nan 0.000 0.510 4 N N -2.125 116.575 118.700 -0.001 0.000 3.020 4 N HA 0.159 4.899 4.740 -0.000 0.000 0.248 4 N C -0.106 175.399 175.510 -0.009 0.000 1.480 4 N CA -0.691 52.355 53.050 -0.006 0.000 0.874 4 N CB 0.222 38.704 38.487 -0.008 0.000 1.433 4 N HN -0.114 nan 8.380 nan 0.000 0.530 5 I N -0.544 120.014 120.570 -0.019 0.000 2.546 5 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 5 I C 1.025 177.123 176.117 -0.033 0.000 1.163 5 I CA 1.313 62.594 61.300 -0.032 0.000 1.457 5 I CB -0.072 37.898 38.000 -0.050 0.000 1.092 5 I HN 0.735 nan 8.210 nan 0.000 0.434 6 T N 0.558 115.095 114.554 -0.027 0.000 2.777 6 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 6 T C 1.379 176.071 174.700 -0.013 0.000 1.040 6 T CA 1.669 63.752 62.100 -0.027 0.000 1.141 6 T CB -0.201 68.653 68.868 -0.024 0.000 0.868 6 T HN 0.374 nan 8.240 nan 0.000 0.444 7 D N 0.824 121.221 120.400 -0.005 0.000 2.162 7 D HA 0.055 4.695 4.640 -0.000 0.000 0.203 7 D C 2.035 178.346 176.300 0.018 0.000 0.967 7 D CA 0.311 54.312 54.000 0.002 0.000 0.840 7 D CB -0.459 40.341 40.800 -0.000 0.000 0.972 7 D HN 0.239 nan 8.370 nan 0.000 0.482 8 L N 0.182 121.423 121.223 0.030 0.000 2.042 8 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 8 L C 2.375 179.336 176.870 0.151 0.000 1.076 8 L CA 1.280 56.168 54.840 0.079 0.000 0.749 8 L CB -0.191 41.906 42.059 0.063 0.000 0.893 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N -0.165 118.478 118.600 0.072 0.000 2.425 9 c HA -0.107 4.463 4.570 -0.000 0.000 0.277 9 c C 2.987 177.145 174.090 0.114 0.000 1.280 9 c CA 0.851 57.217 56.329 0.062 0.000 1.744 9 c CB -1.015 41.467 42.510 -0.047 0.000 1.989 9 c HN 0.691 nan 8.230 nan 0.000 0.491 10 A N -0.276 122.579 122.820 0.057 0.000 2.119 10 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 10 A C 1.944 179.545 177.584 0.029 0.000 1.153 10 A CA 1.229 53.287 52.037 0.035 0.000 0.692 10 A CB -0.521 18.485 19.000 0.008 0.000 0.799 10 A HN 0.784 nan 8.150 nan 0.000 0.458 11 E N -1.297 118.904 120.200 0.003 0.000 2.204 11 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 11 E C -0.563 175.877 176.600 -0.266 0.000 0.989 11 E CA 0.460 56.761 56.400 -0.166 0.000 0.824 11 E CB -0.107 29.411 29.700 -0.304 0.000 0.756 11 E HN 0.780 nan 8.360 nan 0.000 0.477 12 Y N 0.514 120.857 120.300 0.071 0.000 2.326 12 Y HA 0.156 4.706 4.550 -0.000 0.000 0.337 12 Y C 0.840 176.820 175.900 0.133 0.000 1.023 12 Y CA -0.603 57.573 58.100 0.126 0.000 1.143 12 Y CB 0.570 39.132 38.460 0.169 0.000 1.183 12 Y HN 0.002 nan 8.280 nan 0.000 0.485 13 H N 4.396 123.563 119.070 0.162 0.000 2.767 13 H HA -0.107 4.449 4.556 -0.000 0.000 0.380 13 H C 0.943 176.378 175.328 0.178 0.000 1.409 13 H CA 1.573 57.694 56.048 0.122 0.000 1.463 13 H CB 0.619 30.431 29.762 0.082 0.000 1.514 13 H HN 1.001 nan 8.280 nan 0.000 0.619 14 N N 0.278 118.990 118.700 0.020 0.000 2.714 14 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 14 N C -1.132 174.475 175.510 0.162 0.000 1.117 14 N CA 1.270 54.384 53.050 0.107 0.000 0.719 14 N CB -2.006 36.601 38.487 0.200 0.000 1.081 14 N HN 0.644 nan 8.380 nan 0.000 0.557 15 T N -3.107 111.483 114.554 0.060 0.000 2.887 15 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 15 T C -0.392 174.246 174.700 -0.105 0.000 1.087 15 T CA -0.559 61.519 62.100 -0.037 0.000 1.009 15 T CB 2.492 71.316 68.868 -0.074 0.000 1.203 15 T HN 0.541 nan 8.240 nan 0.000 0.518 16 Q N 0.040 119.737 119.800 -0.172 0.000 2.575 16 Q HA 0.556 4.896 4.340 -0.000 0.000 0.290 16 Q C -1.927 173.897 176.000 -0.294 0.000 0.963 16 Q CA -1.190 54.492 55.803 -0.202 0.000 0.783 16 Q CB 1.531 30.151 28.738 -0.197 0.000 1.467 16 Q HN 0.561 nan 8.270 nan 0.000 0.402 17 I N 2.409 122.819 120.570 -0.267 0.000 2.359 17 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 17 I C -0.487 175.452 176.117 -0.297 0.000 0.987 17 I CA -0.462 60.692 61.300 -0.244 0.000 1.225 17 I CB 1.098 39.021 38.000 -0.128 0.000 1.366 17 I HN 0.632 nan 8.210 nan 0.000 0.466 18 H N 3.372 122.404 119.070 -0.063 0.000 2.457 18 H HA 0.325 4.881 4.556 -0.000 0.000 0.335 18 H C 0.089 175.352 175.328 -0.108 0.000 1.115 18 H CA -0.403 55.611 56.048 -0.056 0.000 1.219 18 H CB 1.980 31.728 29.762 -0.023 0.000 1.471 18 H HN 0.457 nan 8.280 nan 0.000 0.491 19 T N 3.399 117.973 114.554 0.034 0.000 2.772 19 T HA 0.244 4.594 4.350 -0.000 0.000 0.288 19 T C 0.621 175.278 174.700 -0.071 0.000 0.994 19 T CA -0.706 61.374 62.100 -0.032 0.000 0.951 19 T CB 0.240 69.094 68.868 -0.023 0.000 0.933 19 T HN 0.231 nan 8.240 nan 0.000 0.447 20 L N 3.208 124.348 121.223 -0.137 0.000 2.286 20 L HA 0.341 4.681 4.340 -0.000 0.000 0.203 20 L C 1.111 177.933 176.870 -0.080 0.000 1.068 20 L CA 0.691 55.403 54.840 -0.213 0.000 0.811 20 L CB -1.438 40.308 42.059 -0.521 0.000 0.989 20 L HN 0.781 nan 8.230 nan 0.000 0.467 21 N N 2.387 121.069 118.700 -0.031 0.000 2.669 21 N HA -0.225 4.514 4.740 -0.000 0.000 0.266 21 N C -0.382 175.162 175.510 0.057 0.000 1.024 21 N CA 1.058 54.117 53.050 0.016 0.000 0.766 21 N CB -0.848 37.644 38.487 0.007 0.000 0.898 21 N HN 0.462 nan 8.380 nan 0.000 0.548 22 D N -0.537 119.934 120.400 0.118 0.000 2.706 22 D HA 0.154 4.794 4.640 -0.000 0.000 0.227 22 D C -0.635 175.863 176.300 0.331 0.000 1.233 22 D CA -0.695 53.430 54.000 0.208 0.000 0.768 22 D CB 1.041 41.990 40.800 0.248 0.000 1.490 22 D HN 0.234 nan 8.370 nan 0.000 0.458 23 K N 1.571 122.117 120.400 0.244 0.000 2.187 23 K HA 0.400 4.720 4.320 -0.000 0.000 0.247 23 K C 0.084 176.775 176.600 0.153 0.000 1.019 23 K CA -0.450 55.950 56.287 0.188 0.000 0.893 23 K CB 0.651 33.198 32.500 0.078 0.000 1.025 23 K HN 0.381 nan 8.250 nan 0.000 0.500 24 I N 1.759 122.317 120.570 -0.021 0.000 2.441 24 I HA 0.014 4.184 4.170 -0.000 0.000 0.287 24 I C 0.777 176.915 176.117 0.035 0.000 1.049 24 I CA -0.318 60.807 61.300 -0.292 0.000 1.381 24 I CB 0.517 38.462 38.000 -0.092 0.000 1.409 24 I HN 0.675 nan 8.210 nan 0.000 0.523 25 F N 5.083 124.935 119.950 -0.163 0.000 2.317 25 F HA 0.065 4.592 4.527 -0.000 0.000 0.293 25 F C 1.164 177.050 175.800 0.144 0.000 1.085 25 F CA 0.391 58.411 58.000 0.033 0.000 1.390 25 F CB 0.372 39.375 39.000 0.006 0.000 1.077 25 F HN 0.486 nan 8.300 nan 0.000 0.517 26 S N -1.030 114.663 115.700 -0.011 0.000 2.536 26 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 26 S C -1.596 172.781 174.600 -0.372 0.000 1.134 26 S CA -0.579 57.467 58.200 -0.258 0.000 0.897 26 S CB 1.200 64.325 63.200 -0.126 0.000 1.094 26 S HN 0.223 nan 8.310 nan 0.000 0.473 27 Y N 1.914 121.703 120.300 -0.852 0.000 2.364 27 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 27 Y C -0.538 175.148 175.900 -0.358 0.000 0.975 27 Y CA -0.070 57.670 58.100 -0.601 0.000 1.089 27 Y CB 2.184 40.165 38.460 -0.799 0.000 1.192 27 Y HN 0.868 nan 8.280 nan 0.000 0.454 28 T N 5.956 119.991 114.554 -0.865 0.000 2.900 28 T HA 0.400 4.749 4.350 -0.000 0.000 0.295 28 T C -1.666 172.640 174.700 -0.658 0.000 1.044 28 T CA -0.826 60.946 62.100 -0.546 0.000 0.995 28 T CB 1.598 70.285 68.868 -0.301 0.000 1.072 28 T HN 0.679 nan 8.240 nan 0.000 0.473 29 E N 1.006 121.013 120.200 -0.322 0.000 2.321 29 E HA 0.512 4.862 4.350 -0.000 0.000 0.281 29 E C -1.628 174.926 176.600 -0.078 0.000 0.910 29 E CA -0.474 55.816 56.400 -0.183 0.000 0.770 29 E CB 1.705 31.399 29.700 -0.010 0.000 1.225 29 E HN 0.523 nan 8.360 nan 0.000 0.417 30 S N 3.503 119.170 115.700 -0.054 0.000 2.532 30 S HA 0.364 4.834 4.470 -0.000 0.000 0.299 30 S C 0.020 174.614 174.600 -0.010 0.000 1.105 30 S CA -0.667 57.515 58.200 -0.030 0.000 1.018 30 S CB 0.841 64.020 63.200 -0.034 0.000 1.021 30 S HN 0.535 nan 8.310 nan 0.000 0.483 31 L N 3.366 124.587 121.223 -0.003 0.000 2.693 31 L HA 0.719 5.059 4.340 -0.000 0.000 0.235 31 L C 0.798 177.668 176.870 0.001 0.000 1.127 31 L CA -0.171 54.671 54.840 0.003 0.000 0.914 31 L CB -0.450 41.614 42.059 0.007 0.000 1.193 31 L HN 0.576 nan 8.230 nan 0.000 0.502 32 A N 1.073 123.892 122.820 -0.002 0.000 2.511 32 A HA 0.514 4.834 4.320 -0.000 0.000 0.242 32 A C 1.012 178.596 177.584 0.001 0.000 1.069 32 A CA 0.258 52.294 52.037 -0.002 0.000 0.763 32 A CB -0.455 18.542 19.000 -0.005 0.000 1.001 32 A HN 0.455 nan 8.150 nan 0.000 0.498 33 G N 0.534 109.335 108.800 0.002 0.000 2.305 33 G HA2 0.400 4.360 3.960 -0.000 0.000 0.243 33 G HA3 0.400 4.360 3.960 -0.000 0.000 0.243 33 G C 0.756 175.659 174.900 0.005 0.000 1.288 33 G CA 0.377 45.480 45.100 0.005 0.000 0.901 33 G HN 1.548 nan 8.290 nan 0.000 0.516 34 K N 0.358 120.763 120.400 0.008 0.000 3.547 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.309 34 K C 1.046 177.653 176.600 0.012 0.000 1.324 34 K CA 1.675 57.969 56.287 0.011 0.000 0.988 34 K CB -1.274 31.231 32.500 0.009 0.000 1.261 34 K HN 0.763 nan 8.250 nan 0.000 0.444 35 R N 0.284 120.789 120.500 0.008 0.000 2.711 35 R HA 0.194 4.534 4.340 -0.000 0.000 0.350 35 R C -0.908 175.394 176.300 0.003 0.000 1.146 35 R CA -0.315 55.789 56.100 0.006 0.000 1.190 35 R CB 0.679 30.979 30.300 -0.000 0.000 1.312 35 R HN 0.387 nan 8.270 nan 0.000 0.635 36 E N 2.509 122.715 120.200 0.009 0.000 1.858 36 E HA 0.130 4.480 4.350 -0.000 0.000 0.267 36 E C 0.655 177.260 176.600 0.009 0.000 1.215 36 E CA 0.253 56.658 56.400 0.008 0.000 0.952 36 E CB 0.259 29.966 29.700 0.011 0.000 1.058 36 E HN 0.310 nan 8.360 nan 0.000 0.407 37 M N -0.532 119.067 119.600 -0.002 0.000 2.843 37 M HA 0.857 5.337 4.480 -0.000 0.000 0.273 37 M C -1.474 174.801 176.300 -0.042 0.000 1.286 37 M CA -1.269 54.028 55.300 -0.004 0.000 0.807 37 M CB 1.717 34.318 32.600 0.003 0.000 1.684 37 M HN 0.153 nan 8.290 nan 0.000 0.458 38 A N 1.058 123.845 122.820 -0.054 0.000 2.413 38 A HA 0.945 5.265 4.320 -0.000 0.000 0.307 38 A C -1.327 176.165 177.584 -0.154 0.000 1.087 38 A CA -0.806 51.122 52.037 -0.181 0.000 0.750 38 A CB 1.540 20.453 19.000 -0.144 0.000 1.296 38 A HN 0.812 nan 8.150 nan 0.000 0.423 39 I N 1.754 122.161 120.570 -0.272 0.000 2.582 39 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 39 I C -0.516 175.488 176.117 -0.189 0.000 1.066 39 I CA -0.483 60.730 61.300 -0.146 0.000 1.053 39 I CB 2.034 39.963 38.000 -0.118 0.000 1.241 39 I HN 0.757 nan 8.210 nan 0.000 0.421 40 I N 1.910 122.471 120.570 -0.016 0.000 2.957 40 I HA 0.863 5.033 4.170 -0.000 0.000 0.310 40 I C -0.320 175.833 176.117 0.060 0.000 1.063 40 I CA -0.311 60.990 61.300 0.001 0.000 1.033 40 I CB 2.388 40.434 38.000 0.076 0.000 1.230 40 I HN 0.628 nan 8.210 nan 0.000 0.447 41 T N -0.291 114.264 114.554 0.001 0.000 2.831 41 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 41 T C -0.880 173.792 174.700 -0.047 0.000 1.070 41 T CA -0.545 61.606 62.100 0.085 0.000 1.010 41 T CB 1.838 70.782 68.868 0.126 0.000 1.264 41 T HN 0.547 nan 8.240 nan 0.000 0.532 42 F N -0.437 119.600 119.950 0.144 0.000 2.691 42 F HA 0.579 5.106 4.527 -0.000 0.000 0.334 42 F C 1.638 177.404 175.800 -0.056 0.000 1.107 42 F CA -1.269 56.813 58.000 0.136 0.000 0.991 42 F CB 1.796 40.868 39.000 0.119 0.000 1.400 42 F HN 0.555 nan 8.300 nan 0.000 0.503 43 K N 0.294 120.769 120.400 0.125 0.000 2.032 43 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 43 K C 1.267 177.797 176.600 -0.116 0.000 1.048 43 K CA 1.855 58.059 56.287 -0.140 0.000 0.927 43 K CB -0.388 32.104 32.500 -0.015 0.000 0.712 43 K HN 0.587 nan 8.250 nan 0.000 0.441 44 N N 0.174 118.871 118.700 -0.004 0.000 2.626 44 N HA -0.062 4.677 4.740 -0.000 0.000 0.193 44 N C 0.960 176.433 175.510 -0.061 0.000 1.213 44 N CA 1.233 54.260 53.050 -0.037 0.000 0.914 44 N CB 0.083 38.552 38.487 -0.029 0.000 0.994 44 N HN 0.365 nan 8.380 nan 0.000 0.447 45 G N -1.884 106.876 108.800 -0.066 0.000 2.175 45 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 45 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 45 G C 0.188 175.033 174.900 -0.093 0.000 0.982 45 G CA 0.123 45.170 45.100 -0.088 0.000 0.641 45 G HN 0.840 nan 8.290 nan 0.000 0.527 46 A N 0.456 123.240 122.820 -0.061 0.000 2.450 46 A HA 0.665 4.985 4.320 -0.000 0.000 0.255 46 A C 0.520 177.934 177.584 -0.285 0.000 1.096 46 A CA 1.277 53.182 52.037 -0.219 0.000 0.778 46 A CB 0.417 19.312 19.000 -0.174 0.000 1.031 46 A HN 0.776 nan 8.150 nan 0.000 0.494 47 T N 2.441 116.605 114.554 -0.650 0.000 2.841 47 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 47 T C -1.097 173.094 174.700 -0.848 0.000 1.000 47 T CA 0.053 61.848 62.100 -0.509 0.000 0.977 47 T CB 0.518 69.221 68.868 -0.275 0.000 0.979 47 T HN 0.372 nan 8.240 nan 0.000 0.446 48 F N 1.791 121.790 119.950 0.082 0.000 2.581 48 F HA 0.452 4.979 4.527 0.000 0.000 0.311 48 F C 0.064 175.910 175.800 0.078 0.000 1.113 48 F CA -1.151 56.915 58.000 0.111 0.000 0.935 48 F CB 2.027 41.128 39.000 0.167 0.000 1.232 48 F HN 0.491 nan 8.300 nan 0.000 0.445 49 Q N 0.783 120.749 119.800 0.277 0.000 2.215 49 Q HA 0.841 5.181 4.340 -0.000 0.000 0.256 49 Q C -1.579 174.536 176.000 0.191 0.000 0.972 49 Q CA -1.102 54.805 55.803 0.174 0.000 0.889 49 Q CB 2.367 31.186 28.738 0.134 0.000 1.281 49 Q HN 0.426 nan 8.270 nan 0.000 0.456 50 V N 1.903 121.895 119.914 0.130 0.000 2.394 50 V HA 0.171 4.291 4.120 -0.000 0.000 0.282 50 V C -0.002 176.164 176.094 0.121 0.000 1.031 50 V CA -0.569 61.810 62.300 0.132 0.000 0.881 50 V CB 1.109 32.989 31.823 0.095 0.000 0.982 50 V HN 0.794 nan 8.190 nan 0.000 0.451 51 E N 2.408 122.707 120.200 0.165 0.000 2.418 51 E HA 0.152 4.502 4.350 -0.000 0.000 0.261 51 E C -0.445 176.208 176.600 0.089 0.000 1.070 51 E CA -0.321 56.172 56.400 0.154 0.000 0.931 51 E CB 1.055 30.900 29.700 0.241 0.000 0.954 51 E HN 0.490 nan 8.360 nan 0.000 0.439 52 V N 4.801 124.767 119.914 0.088 0.000 2.599 52 V HA 0.008 4.128 4.120 -0.000 0.000 0.300 52 V C -2.019 174.129 176.094 0.090 0.000 1.034 52 V CA -1.205 61.133 62.300 0.063 0.000 1.115 52 V CB 0.225 32.082 31.823 0.057 0.000 0.934 52 V HN 0.630 nan 8.190 nan 0.000 0.485 53 P HA 0.098 nan 4.420 nan 0.000 0.254 53 P C 0.430 177.826 177.300 0.161 0.000 1.186 53 P CA 0.785 63.909 63.100 0.039 0.000 0.868 53 P CB 0.198 31.892 31.700 -0.009 0.000 0.856 54 G N 1.454 110.449 108.800 0.325 0.000 3.247 54 G HA2 0.479 4.439 3.960 -0.000 0.000 0.163 54 G HA3 0.479 4.439 3.960 -0.000 0.000 0.163 54 G C 1.209 176.142 174.900 0.055 0.000 1.206 54 G CA 0.443 45.620 45.100 0.128 0.000 0.918 54 G HN 0.334 nan 8.290 nan 0.000 0.625 55 S N -1.804 113.859 115.700 -0.062 0.000 2.404 55 S HA 0.321 4.791 4.470 -0.000 0.000 0.223 55 S C 2.132 176.641 174.600 -0.152 0.000 1.040 55 S CA 1.722 59.874 58.200 -0.081 0.000 0.957 55 S CB -0.560 nan 63.200 nan 0.000 0.826 55 S HN 0.993 nan 8.310 nan 0.000 0.491 56 Q N 1.033 120.644 119.800 -0.315 0.000 2.329 56 Q HA 0.303 4.643 4.340 -0.000 0.000 0.208 56 Q C -0.151 175.582 176.000 -0.446 0.000 0.934 56 Q CA -0.060 55.523 55.803 -0.368 0.000 0.951 56 Q CB -1.102 nan 28.738 nan 0.000 1.017 56 Q HN 0.916 nan 8.270 nan 0.000 0.490 57 H N -2.775 116.254 119.070 -0.068 0.000 2.529 57 H HA 0.713 5.269 4.556 -0.000 0.000 0.348 57 H C 1.232 176.551 175.328 -0.015 0.000 1.152 57 H CA -0.224 55.799 56.048 -0.041 0.000 1.202 57 H CB 1.847 31.594 29.762 -0.025 0.000 1.562 57 H HN 0.331 nan 8.280 nan 0.000 0.515 58 I N 0.515 121.163 120.570 0.130 0.000 4.875 58 I HA 0.226 4.396 4.170 -0.000 0.000 0.158 58 I C 1.460 177.620 176.117 0.071 0.000 1.419 58 I CA 1.209 62.556 61.300 0.078 0.000 1.084 58 I CB -1.077 nan 38.000 nan 0.000 1.724 58 I HN 0.906 nan 8.210 nan 0.000 0.854 59 D N -1.269 119.164 120.400 0.054 0.000 2.716 59 D HA 0.097 4.737 4.640 -0.000 0.000 0.273 59 D C 2.183 178.505 176.300 0.037 0.000 1.024 59 D CA 1.439 55.464 54.000 0.041 0.000 0.944 59 D CB -0.574 nan 40.800 nan 0.000 1.186 59 D HN 1.107 nan 8.370 nan 0.000 0.485 60 S N -0.879 114.846 115.700 0.041 0.000 2.561 60 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 60 S C 1.774 176.400 174.600 0.043 0.000 0.977 60 S CA 1.157 59.380 58.200 0.039 0.000 0.926 60 S CB 0.311 63.536 63.200 0.041 0.000 0.769 60 S HN 0.472 nan 8.310 nan 0.000 0.533 61 Q N 0.874 120.708 119.800 0.055 0.000 2.331 61 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 61 Q C 1.776 177.769 176.000 -0.011 0.000 0.944 61 Q CA 0.612 56.448 55.803 0.055 0.000 0.892 61 Q CB 0.027 28.835 28.738 0.116 0.000 0.983 61 Q HN 0.579 nan 8.270 nan 0.000 0.482 62 K N -0.123 120.271 120.400 -0.010 0.000 2.097 62 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 62 K C 2.386 178.972 176.600 -0.023 0.000 1.050 62 K CA 1.461 57.725 56.287 -0.038 0.000 0.938 62 K CB -0.700 31.795 32.500 -0.008 0.000 0.718 62 K HN 0.439 nan 8.250 nan 0.000 0.442 63 K N 0.691 121.089 120.400 -0.002 0.000 2.103 63 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 63 K C 2.360 178.963 176.600 0.004 0.000 1.052 63 K CA 1.391 57.680 56.287 0.004 0.000 0.945 63 K CB -0.992 31.514 32.500 0.011 0.000 0.722 63 K HN 0.404 nan 8.250 nan 0.000 0.443 64 A N 0.515 123.339 122.820 0.008 0.000 2.014 64 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 64 A C 2.340 179.929 177.584 0.008 0.000 1.163 64 A CA 1.134 53.179 52.037 0.013 0.000 0.652 64 A CB -0.301 18.715 19.000 0.027 0.000 0.808 64 A HN 0.469 nan 8.150 nan 0.000 0.449 65 I N -0.254 120.309 120.570 -0.012 0.000 2.252 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 65 I C 2.355 178.473 176.117 0.002 0.000 1.102 65 I CA 1.099 62.388 61.300 -0.019 0.000 1.385 65 I CB -0.159 37.786 38.000 -0.091 0.000 1.064 65 I HN 0.262 nan 8.210 nan 0.000 0.414 66 E N 0.581 120.780 120.200 -0.000 0.000 2.072 66 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 66 E C 2.152 178.764 176.600 0.019 0.000 0.985 66 E CA 1.006 57.413 56.400 0.012 0.000 0.801 66 E CB -0.441 29.263 29.700 0.007 0.000 0.750 66 E HN 0.481 nan 8.360 nan 0.000 0.452 67 R N 0.428 120.937 120.500 0.014 0.000 2.120 67 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 67 R C 2.200 178.512 176.300 0.020 0.000 1.123 67 R CA 1.503 57.611 56.100 0.014 0.000 0.975 67 R CB -0.195 30.112 30.300 0.011 0.000 0.866 67 R HN 0.064 nan 8.270 nan 0.000 0.446 68 M N 1.187 120.801 119.600 0.025 0.000 2.156 68 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 68 M C 1.593 177.930 176.300 0.061 0.000 1.067 68 M CA 1.768 57.088 55.300 0.034 0.000 1.131 68 M CB 0.063 32.681 32.600 0.030 0.000 1.368 68 M HN 0.031 nan 8.290 nan 0.000 0.416 69 K N -0.064 120.380 120.400 0.073 0.000 2.147 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 69 K C 1.551 178.202 176.600 0.085 0.000 1.049 69 K CA 1.411 57.770 56.287 0.120 0.000 0.936 69 K CB -0.340 32.230 32.500 0.117 0.000 0.722 69 K HN 0.362 nan 8.250 nan 0.000 0.446 70 D N 0.277 120.701 120.400 0.040 0.000 2.104 70 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 70 D C 1.868 178.163 176.300 -0.009 0.000 0.994 70 D CA 1.424 55.427 54.000 0.005 0.000 0.830 70 D CB -0.459 40.343 40.800 0.004 0.000 0.959 70 D HN 0.108 nan 8.370 nan 0.000 0.452 71 T N 0.979 115.540 114.554 0.012 0.000 2.746 71 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 71 T C 2.149 176.859 174.700 0.017 0.000 1.039 71 T CA 0.628 62.735 62.100 0.011 0.000 1.142 71 T CB -0.220 68.659 68.868 0.019 0.000 0.866 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.225 121.479 121.223 0.052 0.000 2.156 72 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 72 L C 2.819 179.669 176.870 -0.033 0.000 1.095 72 L CA 0.986 55.883 54.840 0.096 0.000 0.770 72 L CB -0.476 41.721 42.059 0.231 0.000 0.914 72 L HN 0.147 nan 8.230 nan 0.000 0.439 73 R N 0.531 120.887 120.500 -0.241 0.000 2.062 73 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 73 R C 2.295 178.449 176.300 -0.244 0.000 1.136 73 R CA 1.471 57.205 56.100 -0.610 0.000 0.948 73 R CB -0.176 29.785 30.300 -0.565 0.000 0.845 73 R HN 0.149 nan 8.270 nan 0.000 0.430 74 I N 1.016 121.507 120.570 -0.132 0.000 2.394 74 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 74 I C 1.968 178.056 176.117 -0.048 0.000 1.136 74 I CA 1.204 62.459 61.300 -0.076 0.000 1.425 74 I CB -0.235 37.733 38.000 -0.054 0.000 1.079 74 I HN 0.269 nan 8.210 nan 0.000 0.425 75 A N -0.435 122.373 122.820 -0.020 0.000 1.898 75 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 75 A C 2.373 179.962 177.584 0.009 0.000 1.181 75 A CA 1.817 53.858 52.037 0.007 0.000 0.620 75 A CB -1.287 17.739 19.000 0.043 0.000 0.819 75 A HN 0.582 nan 8.150 nan 0.000 0.442 76 Y N 0.526 120.769 120.300 -0.094 0.000 2.181 76 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 76 Y C 1.759 177.602 175.900 -0.095 0.000 1.146 76 Y CA 1.988 60.031 58.100 -0.095 0.000 1.164 76 Y CB -0.252 38.142 38.460 -0.110 0.000 0.982 76 Y HN 0.200 nan 8.280 nan 0.000 0.515 77 L N -0.577 120.514 121.223 -0.221 0.000 2.341 77 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 77 L C 2.114 178.857 176.870 -0.212 0.000 1.115 77 L CA 1.326 56.003 54.840 -0.271 0.000 0.820 77 L CB -0.510 41.484 42.059 -0.109 0.000 0.944 77 L HN 0.289 nan 8.230 nan 0.000 0.452 78 T N -4.222 110.242 114.554 -0.150 0.000 3.107 78 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 78 T C 0.571 175.207 174.700 -0.107 0.000 1.096 78 T CA -0.240 61.797 62.100 -0.105 0.000 1.012 78 T CB -0.111 68.719 68.868 -0.064 0.000 0.977 78 T HN 0.348 nan 8.240 nan 0.000 0.527 79 E N 0.602 120.711 120.200 -0.152 0.000 2.389 79 E HA -0.166 4.184 4.350 -0.000 0.000 0.243 79 E C 0.103 176.679 176.600 -0.041 0.000 1.154 79 E CA 0.071 56.402 56.400 -0.116 0.000 0.723 79 E CB -2.126 27.508 29.700 -0.110 0.000 1.261 79 E HN 0.810 nan 8.360 nan 0.000 0.390 80 A N 1.578 124.385 122.820 -0.022 0.000 2.454 80 A HA 0.208 4.528 4.320 -0.000 0.000 0.260 80 A C 0.478 178.092 177.584 0.051 0.000 1.106 80 A CA -0.014 52.030 52.037 0.011 0.000 0.780 80 A CB 0.465 19.473 19.000 0.014 0.000 1.044 80 A HN 0.253 nan 8.150 nan 0.000 0.498 81 K N 2.929 123.360 120.400 0.052 0.000 2.395 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.283 81 K C -0.647 176.007 176.600 0.089 0.000 1.068 81 K CA -0.084 56.251 56.287 0.079 0.000 1.039 81 K CB 0.011 32.543 32.500 0.053 0.000 0.924 81 K HN 0.444 nan 8.250 nan 0.000 0.468 82 V N 5.370 125.373 119.914 0.148 0.000 2.427 82 V HA -0.014 4.106 4.120 -0.000 0.000 0.268 82 V C 1.436 177.571 176.094 0.068 0.000 1.046 82 V CA -0.029 62.353 62.300 0.136 0.000 0.970 82 V CB 1.009 32.991 31.823 0.264 0.000 1.001 82 V HN 0.931 nan 8.190 nan 0.000 0.476 83 E N 4.662 124.878 120.200 0.027 0.000 2.005 83 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 83 E C 0.371 176.950 176.600 -0.034 0.000 0.987 83 E CA 0.972 57.370 56.400 -0.002 0.000 0.814 83 E CB 0.356 30.053 29.700 -0.005 0.000 0.772 83 E HN 0.646 nan 8.360 nan 0.000 0.453 84 K N -0.100 120.273 120.400 -0.045 0.000 2.477 84 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 84 K C -1.198 175.337 176.600 -0.109 0.000 0.952 84 K CA -0.534 55.707 56.287 -0.077 0.000 0.826 84 K CB 2.313 34.772 32.500 -0.068 0.000 1.331 84 K HN 0.020 nan 8.250 nan 0.000 0.437 85 L N 1.529 122.654 121.223 -0.163 0.000 2.356 85 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 85 L C -0.696 176.030 176.870 -0.241 0.000 0.996 85 L CA -1.046 53.653 54.840 -0.235 0.000 0.822 85 L CB 1.820 43.624 42.059 -0.424 0.000 1.256 85 L HN 0.684 nan 8.230 nan 0.000 0.413 86 c N 5.397 123.849 118.600 -0.248 0.000 2.347 86 c HA 0.711 5.281 4.570 -0.000 0.000 0.353 86 c C 0.187 174.053 174.090 -0.374 0.000 1.273 86 c CA -0.390 55.767 56.329 -0.286 0.000 1.861 86 c CB 0.009 42.358 42.510 -0.267 0.000 2.420 86 c HN 0.614 nan 8.230 nan 0.000 0.542 87 V N 4.783 124.494 119.914 -0.339 0.000 2.841 87 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 87 V C -0.762 175.191 176.094 -0.235 0.000 1.090 87 V CA -0.869 61.274 62.300 -0.261 0.000 0.930 87 V CB 1.476 33.334 31.823 0.058 0.000 1.014 87 V HN 0.916 nan 8.190 nan 0.000 0.425 88 W N 4.780 126.060 121.300 -0.033 0.000 2.655 88 W HA 0.208 4.868 4.660 -0.000 0.000 0.333 88 W C 0.970 177.379 176.519 -0.184 0.000 1.382 88 W CA 0.158 57.458 57.345 -0.075 0.000 1.398 88 W CB -0.063 29.378 29.460 -0.031 0.000 1.481 88 W HN 1.059 nan 8.180 nan 0.000 0.526 89 N N 1.435 120.050 118.700 -0.143 0.000 2.461 89 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 89 N C 0.666 175.929 175.510 -0.411 0.000 1.134 89 N CA 0.474 53.115 53.050 -0.682 0.000 0.878 89 N CB -0.448 37.786 38.487 -0.422 0.000 0.972 89 N HN 0.317 nan 8.380 nan 0.000 0.456 90 N N -0.177 118.464 118.700 -0.097 0.000 2.236 90 N HA -0.006 4.734 4.740 -0.000 0.000 0.196 90 N C -0.503 175.038 175.510 0.052 0.000 1.114 90 N CA 0.036 53.086 53.050 0.000 0.000 0.859 90 N CB 0.309 38.807 38.487 0.019 0.000 0.982 90 N HN -0.047 nan 8.380 nan 0.000 0.493 91 K N 0.456 120.920 120.400 0.106 0.000 2.118 91 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 91 K C -0.607 176.145 176.600 0.253 0.000 0.961 91 K CA -0.344 56.034 56.287 0.153 0.000 0.876 91 K CB 1.432 34.037 32.500 0.175 0.000 1.077 91 K HN -0.105 nan 8.250 nan 0.000 0.440 92 T N 3.915 118.574 114.554 0.175 0.000 2.892 92 T HA 0.326 4.676 4.350 -0.000 0.000 0.311 92 T C -2.017 172.733 174.700 0.084 0.000 1.033 92 T CA -1.192 60.995 62.100 0.146 0.000 0.991 92 T CB 1.264 70.188 68.868 0.094 0.000 0.981 92 T HN 0.416 nan 8.240 nan 0.000 0.457 93 P HA 0.341 nan 4.420 nan 0.000 0.277 93 P C -0.550 176.894 177.300 0.240 0.000 1.271 93 P CA -0.644 62.483 63.100 0.045 0.000 0.795 93 P CB 0.579 32.243 31.700 -0.060 0.000 1.101 94 H N -0.796 118.366 119.070 0.152 0.000 2.848 94 H HA 0.384 4.940 4.556 -0.000 0.000 0.341 94 H C 0.364 175.919 175.328 0.379 0.000 1.060 94 H CA -0.274 55.952 56.048 0.296 0.000 1.444 94 H CB -0.175 29.832 29.762 0.409 0.000 1.446 94 H HN 0.498 nan 8.280 nan 0.000 0.583 95 A N 4.118 127.220 122.820 0.470 0.000 2.306 95 A HA 0.435 4.755 4.320 -0.000 0.000 0.314 95 A C 0.257 178.008 177.584 0.279 0.000 1.164 95 A CA -0.748 51.538 52.037 0.414 0.000 0.822 95 A CB 0.348 19.642 19.000 0.490 0.000 1.130 95 A HN 0.712 nan 8.150 nan 0.000 0.496 96 I N 2.425 123.087 120.570 0.154 0.000 2.436 96 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 96 I C 1.301 177.236 176.117 -0.304 0.000 1.083 96 I CA -0.016 61.233 61.300 -0.084 0.000 1.372 96 I CB 1.400 39.378 38.000 -0.036 0.000 1.408 96 I HN 0.808 nan 8.210 nan 0.000 0.516 97 A N 5.601 127.997 122.820 -0.707 0.000 2.044 97 A HA 0.614 4.934 4.320 -0.000 0.000 0.213 97 A C 0.921 178.206 177.584 -0.498 0.000 1.169 97 A CA 0.827 52.244 52.037 -1.033 0.000 0.724 97 A CB 0.199 18.206 19.000 -1.656 0.000 0.840 97 A HN 0.777 nan 8.150 nan 0.000 0.463 98 A N -1.344 121.263 122.820 -0.355 0.000 2.601 98 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 98 A C -1.299 176.188 177.584 -0.162 0.000 1.075 98 A CA -0.236 51.675 52.037 -0.210 0.000 0.671 98 A CB 0.511 19.400 19.000 -0.185 0.000 1.277 98 A HN 0.691 nan 8.150 nan 0.000 0.417 99 I N 0.708 121.217 120.570 -0.101 0.000 2.769 99 I HA 0.741 4.911 4.170 -0.000 0.000 0.298 99 I C -0.327 175.761 176.117 -0.048 0.000 1.128 99 I CA -0.301 60.957 61.300 -0.071 0.000 1.031 99 I CB 2.275 40.256 38.000 -0.033 0.000 1.235 99 I HN 1.012 nan 8.210 nan 0.000 0.423 100 S N 6.769 122.446 115.700 -0.038 0.000 2.548 100 S HA 0.758 5.228 4.470 -0.000 0.000 0.286 100 S C -0.914 173.683 174.600 -0.005 0.000 1.098 100 S CA -0.780 57.407 58.200 -0.023 0.000 0.930 100 S CB 2.009 65.191 63.200 -0.030 0.000 1.070 100 S HN 0.705 nan 8.310 nan 0.000 0.480 101 M N 2.542 122.143 119.600 0.002 0.000 2.149 101 M HA 0.678 5.158 4.480 -0.000 0.000 0.273 101 M C -1.087 175.218 176.300 0.009 0.000 0.972 101 M CA -0.040 55.268 55.300 0.013 0.000 0.984 101 M CB 1.782 34.392 32.600 0.016 0.000 1.699 101 M HN 1.103 nan 8.290 nan 0.000 0.462 102 A N 3.040 125.866 122.820 0.011 0.000 2.539 102 A HA 1.037 5.357 4.320 -0.000 0.000 0.296 102 A C -0.305 177.287 177.584 0.012 0.000 1.073 102 A CA 0.350 52.391 52.037 0.008 0.000 0.700 102 A CB 1.155 20.157 19.000 0.003 0.000 1.296 102 A HN 1.545 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.706 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667