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 1ct1_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LARKREMAII 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.298 nan 4.420 nan 0.000 0.269 2 P C 0.177 177.476 177.300 -0.002 0.000 1.209 2 P CA -0.287 62.812 63.100 -0.002 0.000 0.776 2 P CB 1.083 32.786 31.700 0.005 0.000 0.876 3 Q N 0.713 120.509 119.800 -0.007 0.000 2.391 3 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 3 Q C 0.343 176.337 176.000 -0.009 0.000 0.908 3 Q CA 0.668 56.467 55.803 -0.007 0.000 0.920 3 Q CB 0.187 28.920 28.738 -0.009 0.000 1.056 3 Q HN 0.723 nan 8.270 nan 0.000 0.523 4 N N -1.636 117.057 118.700 -0.012 0.000 2.774 4 N HA 0.192 4.931 4.740 -0.000 0.000 0.264 4 N C 0.151 175.648 175.510 -0.021 0.000 1.415 4 N CA -0.645 52.395 53.050 -0.017 0.000 0.815 4 N CB 0.441 38.917 38.487 -0.019 0.000 1.514 4 N HN -0.134 nan 8.380 nan 0.000 0.523 5 I N -0.430 120.122 120.570 -0.030 0.000 2.361 5 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 5 I C 0.995 177.084 176.117 -0.046 0.000 1.133 5 I CA 1.510 62.785 61.300 -0.042 0.000 1.413 5 I CB -0.120 37.847 38.000 -0.055 0.000 1.073 5 I HN 0.710 nan 8.210 nan 0.000 0.424 6 T N 0.521 115.050 114.554 -0.042 0.000 2.674 6 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 6 T C 1.433 176.113 174.700 -0.035 0.000 1.039 6 T CA 1.759 63.833 62.100 -0.044 0.000 1.150 6 T CB -0.331 68.514 68.868 -0.039 0.000 0.864 6 T HN 0.371 nan 8.240 nan 0.000 0.427 7 D N 0.902 121.286 120.400 -0.026 0.000 2.144 7 D HA -0.001 4.638 4.640 -0.000 0.000 0.200 7 D C 2.038 178.331 176.300 -0.011 0.000 0.978 7 D CA 0.425 54.411 54.000 -0.022 0.000 0.833 7 D CB -0.499 40.289 40.800 -0.020 0.000 0.961 7 D HN 0.235 nan 8.370 nan 0.000 0.470 8 L N -0.008 121.215 121.223 0.001 0.000 2.017 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 8 L C 2.396 179.315 176.870 0.082 0.000 1.073 8 L CA 1.314 56.180 54.840 0.042 0.000 0.745 8 L CB -0.236 41.840 42.059 0.029 0.000 0.894 8 L HN 0.109 nan 8.230 nan 0.000 0.432 9 c N -0.024 118.583 118.600 0.011 0.000 2.425 9 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 9 c C 2.983 177.091 174.090 0.030 0.000 1.280 9 c CA 0.740 57.063 56.329 -0.009 0.000 1.744 9 c CB -1.106 41.353 42.510 -0.085 0.000 1.989 9 c HN 0.683 nan 8.230 nan 0.000 0.491 10 A N -0.435 122.382 122.820 -0.005 0.000 2.178 10 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 10 A C 1.914 179.463 177.584 -0.058 0.000 1.157 10 A CA 1.318 53.338 52.037 -0.028 0.000 0.689 10 A CB -0.543 18.435 19.000 -0.037 0.000 0.787 10 A HN 0.806 nan 8.150 nan 0.000 0.465 11 E N -1.872 118.294 120.200 -0.056 0.000 2.489 11 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 11 E C -0.759 175.554 176.600 -0.479 0.000 1.057 11 E CA 0.064 56.312 56.400 -0.254 0.000 0.866 11 E CB 0.128 29.635 29.700 -0.321 0.000 0.916 11 E HN 0.762 nan 8.360 nan 0.000 0.500 12 Y N -0.921 119.327 120.300 -0.086 0.000 2.630 12 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 12 Y C 0.420 176.291 175.900 -0.049 0.000 1.051 12 Y CA -1.128 56.952 58.100 -0.033 0.000 1.121 12 Y CB 0.930 39.443 38.460 0.088 0.000 1.299 12 Y HN -0.058 nan 8.280 nan 0.000 0.498 13 H N 1.141 120.399 119.070 0.312 0.000 2.525 13 H HA 0.200 4.756 4.556 -0.000 0.000 0.339 13 H C -0.069 175.420 175.328 0.268 0.000 1.109 13 H CA -0.136 56.041 56.048 0.216 0.000 1.352 13 H CB 0.787 30.649 29.762 0.166 0.000 1.461 13 H HN 0.714 nan 8.280 nan 0.000 0.533 14 N N -0.655 118.247 118.700 0.337 0.000 2.782 14 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 14 N C -0.128 175.504 175.510 0.203 0.000 1.101 14 N CA 1.072 54.269 53.050 0.245 0.000 0.764 14 N CB -1.146 37.499 38.487 0.265 0.000 1.122 14 N HN 0.694 nan 8.380 nan 0.000 0.561 15 T N -2.700 111.925 114.554 0.118 0.000 2.849 15 T HA 0.562 4.912 4.350 -0.000 0.000 0.276 15 T C -0.100 174.555 174.700 -0.075 0.000 0.971 15 T CA -0.564 61.499 62.100 -0.062 0.000 0.949 15 T CB 2.558 71.331 68.868 -0.158 0.000 1.093 15 T HN 0.264 nan 8.240 nan 0.000 0.545 16 Q N -0.216 119.502 119.800 -0.136 0.000 2.541 16 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 16 Q C -2.020 173.864 176.000 -0.194 0.000 0.974 16 Q CA -0.757 54.951 55.803 -0.159 0.000 0.955 16 Q CB 1.706 30.336 28.738 -0.181 0.000 1.517 16 Q HN 0.668 nan 8.270 nan 0.000 0.412 17 I N 2.887 123.329 120.570 -0.213 0.000 2.440 17 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 17 I C -0.564 175.383 176.117 -0.284 0.000 0.995 17 I CA -0.184 61.006 61.300 -0.183 0.000 1.306 17 I CB 1.204 39.128 38.000 -0.125 0.000 1.407 17 I HN 0.721 nan 8.210 nan 0.000 0.501 18 H N 2.369 121.380 119.070 -0.098 0.000 2.658 18 H HA 0.323 4.878 4.556 -0.000 0.000 0.337 18 H C -0.545 174.701 175.328 -0.136 0.000 1.009 18 H CA -0.362 55.634 56.048 -0.086 0.000 1.231 18 H CB 1.582 31.290 29.762 -0.090 0.000 1.508 18 H HN 0.397 nan 8.280 nan 0.000 0.517 19 T N 5.483 120.040 114.554 0.006 0.000 2.733 19 T HA 0.119 4.469 4.350 -0.000 0.000 0.294 19 T C 0.789 175.442 174.700 -0.079 0.000 0.956 19 T CA -0.539 61.534 62.100 -0.046 0.000 0.987 19 T CB 0.648 69.495 68.868 -0.034 0.000 0.920 19 T HN 0.327 nan 8.240 nan 0.000 0.470 20 L N 2.917 124.042 121.223 -0.163 0.000 2.347 20 L HA 0.291 4.631 4.340 -0.000 0.000 0.196 20 L C 1.140 177.943 176.870 -0.112 0.000 1.072 20 L CA 0.793 55.482 54.840 -0.251 0.000 0.817 20 L CB -1.415 40.257 42.059 -0.645 0.000 1.029 20 L HN 0.747 nan 8.230 nan 0.000 0.478 21 N N 0.956 119.617 118.700 -0.066 0.000 2.716 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 21 N C -0.605 174.930 175.510 0.042 0.000 1.033 21 N CA 0.673 53.721 53.050 -0.003 0.000 0.727 21 N CB -0.612 37.872 38.487 -0.005 0.000 0.950 21 N HN 0.365 nan 8.380 nan 0.000 0.541 22 D N -0.361 120.096 120.400 0.095 0.000 2.609 22 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 22 D C -0.973 175.542 176.300 0.358 0.000 1.229 22 D CA -0.811 53.312 54.000 0.205 0.000 0.808 22 D CB 1.158 42.103 40.800 0.242 0.000 1.448 22 D HN 0.195 nan 8.370 nan 0.000 0.433 23 K N 1.311 121.879 120.400 0.280 0.000 2.168 23 K HA 0.471 4.791 4.320 -0.000 0.000 0.258 23 K C 0.109 176.825 176.600 0.193 0.000 1.010 23 K CA -0.616 55.805 56.287 0.223 0.000 0.929 23 K CB 0.893 33.455 32.500 0.105 0.000 0.998 23 K HN 0.366 nan 8.250 nan 0.000 0.479 24 I N 2.384 122.959 120.570 0.009 0.000 2.648 24 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 24 I C 0.853 176.996 176.117 0.042 0.000 1.153 24 I CA -0.104 61.023 61.300 -0.290 0.000 1.426 24 I CB 0.208 38.163 38.000 -0.074 0.000 1.381 24 I HN 0.684 nan 8.210 nan 0.000 0.571 25 F N 4.345 124.193 119.950 -0.171 0.000 2.262 25 F HA 0.166 4.693 4.527 -0.000 0.000 0.292 25 F C 1.109 176.972 175.800 0.106 0.000 1.081 25 F CA 0.575 58.590 58.000 0.025 0.000 1.355 25 F CB 0.386 39.390 39.000 0.006 0.000 1.069 25 F HN 0.379 nan 8.300 nan 0.000 0.506 26 S N -1.268 114.290 115.700 -0.238 0.000 2.549 26 S HA 0.419 4.889 4.470 -0.000 0.000 0.280 26 S C -2.165 172.194 174.600 -0.401 0.000 1.109 26 S CA -0.372 57.583 58.200 -0.409 0.000 0.905 26 S CB 1.361 64.383 63.200 -0.295 0.000 1.081 26 S HN 0.139 nan 8.310 nan 0.000 0.477 27 Y N 1.834 121.681 120.300 -0.754 0.000 2.361 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 27 Y C -0.723 174.950 175.900 -0.378 0.000 0.965 27 Y CA -0.224 57.511 58.100 -0.608 0.000 1.091 27 Y CB 1.579 39.489 38.460 -0.918 0.000 1.182 27 Y HN 0.526 nan 8.280 nan 0.000 0.450 28 T N 6.255 120.305 114.554 -0.841 0.000 2.841 28 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 28 T C -1.459 172.787 174.700 -0.757 0.000 1.000 28 T CA -0.779 60.960 62.100 -0.602 0.000 0.977 28 T CB 1.494 70.162 68.868 -0.332 0.000 0.979 28 T HN 0.688 nan 8.240 nan 0.000 0.446 29 E N 1.448 121.368 120.200 -0.467 0.000 2.256 29 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 29 E C -1.300 175.217 176.600 -0.139 0.000 0.877 29 E CA -0.557 55.667 56.400 -0.293 0.000 0.757 29 E CB 1.565 31.189 29.700 -0.127 0.000 1.183 29 E HN 0.548 nan 8.360 nan 0.000 0.418 30 S N 4.096 119.736 115.700 -0.100 0.000 2.542 30 S HA 0.420 4.890 4.470 -0.000 0.000 0.293 30 S C 0.009 174.589 174.600 -0.033 0.000 1.089 30 S CA -0.799 57.364 58.200 -0.061 0.000 0.961 30 S CB 1.080 64.243 63.200 -0.062 0.000 1.062 30 S HN 0.616 nan 8.310 nan 0.000 0.483 31 L N 2.168 123.377 121.223 -0.022 0.000 3.016 31 L HA 0.695 5.035 4.340 -0.000 0.000 0.267 31 L C 0.474 177.338 176.870 -0.010 0.000 1.182 31 L CA -0.526 54.307 54.840 -0.011 0.000 0.997 31 L CB -0.322 41.734 42.059 -0.004 0.000 1.354 31 L HN 0.635 nan 8.230 nan 0.000 0.569 32 A N 1.679 124.489 122.820 -0.015 0.000 2.483 32 A HA 0.181 4.501 4.320 -0.000 0.000 0.238 32 A C 0.529 178.107 177.584 -0.010 0.000 1.070 32 A CA -0.209 51.820 52.037 -0.013 0.000 0.770 32 A CB 0.086 19.076 19.000 -0.017 0.000 1.008 32 A HN 0.599 nan 8.150 nan 0.000 0.497 33 R N 1.375 121.871 120.500 -0.007 0.000 2.494 33 R HA -0.020 4.320 4.340 -0.000 0.000 0.291 33 R C 0.198 176.495 176.300 -0.005 0.000 0.953 33 R CA 0.761 56.858 56.100 -0.005 0.000 1.098 33 R CB 0.027 30.324 30.300 -0.005 0.000 0.911 33 R HN 0.753 nan 8.270 nan 0.000 0.407 34 K N 2.063 122.462 120.400 -0.002 0.000 3.426 34 K HA -0.253 4.067 4.320 -0.000 0.000 0.315 34 K C 0.071 176.670 176.600 -0.001 0.000 1.293 34 K CA 1.770 58.057 56.287 -0.001 0.000 0.955 34 K CB -0.885 31.613 32.500 -0.003 0.000 1.238 34 K HN 0.747 nan 8.250 nan 0.000 0.441 35 R N 0.946 121.443 120.500 -0.005 0.000 2.698 35 R HA 0.081 4.421 4.340 -0.000 0.000 0.422 35 R C -0.966 175.327 176.300 -0.012 0.000 1.073 35 R CA -0.171 55.924 56.100 -0.009 0.000 1.054 35 R CB 0.594 30.885 30.300 -0.016 0.000 1.373 35 R HN 0.052 nan 8.270 nan 0.000 0.593 36 E N 2.319 122.516 120.200 -0.004 0.000 2.029 36 E HA 0.139 4.489 4.350 -0.000 0.000 0.276 36 E C 0.180 176.779 176.600 -0.002 0.000 1.163 36 E CA 0.332 56.730 56.400 -0.003 0.000 0.909 36 E CB 0.475 30.178 29.700 0.006 0.000 1.046 36 E HN 0.295 nan 8.360 nan 0.000 0.406 37 M N -0.249 119.340 119.600 -0.018 0.000 3.084 37 M HA 0.817 5.297 4.480 -0.000 0.000 0.273 37 M C -1.678 174.584 176.300 -0.064 0.000 1.242 37 M CA -1.238 54.050 55.300 -0.020 0.000 0.819 37 M CB 1.459 34.052 32.600 -0.012 0.000 1.625 37 M HN 0.222 nan 8.290 nan 0.000 0.493 38 A N 1.206 123.986 122.820 -0.068 0.000 2.414 38 A HA 0.931 5.251 4.320 -0.000 0.000 0.306 38 A C -1.351 176.152 177.584 -0.135 0.000 1.054 38 A CA -0.760 51.174 52.037 -0.172 0.000 0.724 38 A CB 1.482 20.430 19.000 -0.088 0.000 1.267 38 A HN 0.787 nan 8.150 nan 0.000 0.418 39 I N 2.473 122.902 120.570 -0.235 0.000 2.582 39 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 39 I C -0.622 175.409 176.117 -0.143 0.000 1.066 39 I CA -0.614 60.611 61.300 -0.125 0.000 1.053 39 I CB 2.022 39.949 38.000 -0.122 0.000 1.241 39 I HN 0.736 nan 8.210 nan 0.000 0.421 40 I N 2.040 122.611 120.570 0.002 0.000 2.785 40 I HA 0.857 5.027 4.170 -0.000 0.000 0.302 40 I C -0.387 175.767 176.117 0.062 0.000 1.069 40 I CA -0.384 60.922 61.300 0.009 0.000 1.045 40 I CB 2.422 40.466 38.000 0.074 0.000 1.236 40 I HN 0.617 nan 8.210 nan 0.000 0.429 41 T N 0.671 115.209 114.554 -0.026 0.000 2.903 41 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 41 T C -0.997 173.691 174.700 -0.020 0.000 1.093 41 T CA -0.511 61.633 62.100 0.073 0.000 1.002 41 T CB 1.688 70.619 68.868 0.105 0.000 1.127 41 T HN 0.467 nan 8.240 nan 0.000 0.488 42 F N 0.601 120.691 119.950 0.233 0.000 2.541 42 F HA 0.593 5.120 4.527 -0.000 0.000 0.331 42 F C 1.793 177.660 175.800 0.111 0.000 1.057 42 F CA -1.297 56.841 58.000 0.230 0.000 0.975 42 F CB 1.912 41.033 39.000 0.203 0.000 1.246 42 F HN 0.639 nan 8.300 nan 0.000 0.484 43 K N 0.452 120.963 120.400 0.185 0.000 2.281 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.203 43 K C 1.311 177.872 176.600 -0.064 0.000 1.046 43 K CA 1.572 57.771 56.287 -0.147 0.000 0.938 43 K CB -0.159 32.258 32.500 -0.138 0.000 0.737 43 K HN 0.654 nan 8.250 nan 0.000 0.458 44 N N -1.010 117.730 118.700 0.068 0.000 2.467 44 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 44 N C 1.036 176.561 175.510 0.025 0.000 1.106 44 N CA 1.174 54.247 53.050 0.038 0.000 0.892 44 N CB 0.466 38.989 38.487 0.060 0.000 0.969 44 N HN 0.233 nan 8.380 nan 0.000 0.454 45 G N -1.201 107.624 108.800 0.041 0.000 2.238 45 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 45 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 45 G C 0.232 175.123 174.900 -0.015 0.000 0.996 45 G CA 0.010 45.114 45.100 0.007 0.000 0.632 45 G HN 0.769 nan 8.290 nan 0.000 0.503 46 A N 0.758 123.593 122.820 0.025 0.000 2.548 46 A HA 0.538 4.858 4.320 -0.000 0.000 0.247 46 A C 0.582 178.035 177.584 -0.219 0.000 1.067 46 A CA 1.735 53.696 52.037 -0.127 0.000 0.757 46 A CB 0.078 19.140 19.000 0.103 0.000 0.996 46 A HN 0.929 nan 8.150 nan 0.000 0.504 47 T N 2.894 117.055 114.554 -0.656 0.000 2.848 47 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 47 T C -0.832 173.341 174.700 -0.878 0.000 0.995 47 T CA 0.013 61.810 62.100 -0.505 0.000 0.970 47 T CB 0.536 69.239 68.868 -0.275 0.000 0.976 47 T HN 0.403 nan 8.240 nan 0.000 0.441 48 F N 1.304 121.287 119.950 0.055 0.000 2.620 48 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 48 F C 0.087 175.918 175.800 0.052 0.000 1.069 48 F CA -1.180 56.861 58.000 0.068 0.000 0.953 48 F CB 2.000 41.071 39.000 0.118 0.000 1.322 48 F HN 0.514 nan 8.300 nan 0.000 0.479 49 Q N -0.294 119.662 119.800 0.260 0.000 2.495 49 Q HA 0.822 5.162 4.340 -0.000 0.000 0.287 49 Q C -2.202 173.899 176.000 0.169 0.000 1.078 49 Q CA -1.119 54.775 55.803 0.152 0.000 0.793 49 Q CB 2.524 31.319 28.738 0.095 0.000 1.459 49 Q HN 0.439 nan 8.270 nan 0.000 0.422 50 V N 2.568 122.550 119.914 0.114 0.000 2.328 50 V HA 0.172 4.291 4.120 -0.000 0.000 0.278 50 V C -0.018 176.131 176.094 0.093 0.000 1.021 50 V CA -0.612 61.756 62.300 0.114 0.000 0.838 50 V CB 0.845 32.720 31.823 0.086 0.000 0.999 50 V HN 0.882 nan 8.190 nan 0.000 0.447 51 E N 4.470 124.741 120.200 0.118 0.000 2.442 51 E HA 0.133 4.482 4.350 -0.000 0.000 0.262 51 E C -0.466 176.182 176.600 0.080 0.000 1.004 51 E CA -0.520 55.940 56.400 0.101 0.000 0.928 51 E CB 0.921 30.695 29.700 0.124 0.000 0.937 51 E HN 0.337 nan 8.360 nan 0.000 0.446 52 V N 5.389 125.345 119.914 0.070 0.000 2.529 52 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 52 V C -1.494 174.667 176.094 0.112 0.000 1.028 52 V CA -1.053 61.284 62.300 0.062 0.000 1.074 52 V CB 0.231 32.077 31.823 0.040 0.000 0.958 52 V HN 0.806 nan 8.190 nan 0.000 0.481 53 P HA 0.177 nan 4.420 nan 0.000 0.265 53 P C 0.010 177.443 177.300 0.222 0.000 1.187 53 P CA 0.371 63.593 63.100 0.204 0.000 0.766 53 P CB 0.853 32.606 31.700 0.089 0.000 0.820 54 G N 0.355 109.344 108.800 0.315 0.000 3.015 54 G HA2 0.386 4.346 3.960 -0.000 0.000 0.281 54 G HA3 0.386 4.346 3.960 -0.000 0.000 0.281 54 G C 0.947 175.818 174.900 -0.048 0.000 1.386 54 G CA -0.048 45.061 45.100 0.014 0.000 0.959 54 G HN 0.409 nan 8.290 nan 0.000 0.522 55 S N -0.692 114.962 115.700 -0.076 0.000 2.387 55 S HA -0.301 4.169 4.470 -0.000 0.000 0.230 55 S C 2.158 176.703 174.600 -0.093 0.000 1.035 55 S CA 2.267 60.429 58.200 -0.063 0.000 1.014 55 S CB -0.663 62.502 63.200 -0.059 0.000 0.836 55 S HN 0.813 nan 8.310 nan 0.000 0.466 56 Q N 1.378 121.059 119.800 -0.198 0.000 2.124 56 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 56 Q C 0.242 176.153 176.000 -0.148 0.000 0.977 56 Q CA 1.155 56.830 55.803 -0.214 0.000 0.850 56 Q CB -0.958 27.582 28.738 -0.330 0.000 0.901 56 Q HN 0.771 nan 8.270 nan 0.000 0.429 57 H N 1.409 120.465 119.070 -0.022 0.000 2.886 57 H HA 0.235 4.791 4.556 0.000 0.000 0.329 57 H C 0.205 175.535 175.328 0.002 0.000 1.044 57 H CA -0.385 55.657 56.048 -0.010 0.000 1.456 57 H CB 0.501 30.257 29.762 -0.009 0.000 1.464 57 H HN 0.343 nan 8.280 nan 0.000 0.573 58 I N -0.769 119.890 120.570 0.147 0.000 3.062 58 I HA 0.187 4.356 4.170 -0.000 0.000 0.318 58 I C 0.637 176.797 176.117 0.071 0.000 1.026 58 I CA -0.948 60.402 61.300 0.084 0.000 1.096 58 I CB 1.019 39.059 38.000 0.067 0.000 1.348 58 I HN 0.442 nan 8.210 nan 0.000 0.543 59 D N 1.274 121.703 120.400 0.049 0.000 2.133 59 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 59 D C 2.330 178.648 176.300 0.030 0.000 0.997 59 D CA 2.158 56.179 54.000 0.036 0.000 0.840 59 D CB -0.183 40.634 40.800 0.028 0.000 0.947 59 D HN 0.775 nan 8.370 nan 0.000 0.452 60 S N 0.434 116.155 115.700 0.035 0.000 2.356 60 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 60 S C 1.962 176.575 174.600 0.022 0.000 1.032 60 S CA 0.948 59.166 58.200 0.031 0.000 1.005 60 S CB -0.497 62.726 63.200 0.040 0.000 0.867 60 S HN 0.269 nan 8.310 nan 0.000 0.449 61 Q N 0.936 120.752 119.800 0.026 0.000 2.119 61 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 61 Q C 2.338 178.292 176.000 -0.076 0.000 0.972 61 Q CA 1.063 56.856 55.803 -0.016 0.000 0.847 61 Q CB -0.137 28.605 28.738 0.007 0.000 0.903 61 Q HN 0.615 nan 8.270 nan 0.000 0.433 62 K N 0.965 121.346 120.400 -0.033 0.000 2.009 62 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 62 K C 2.053 178.637 176.600 -0.026 0.000 1.049 62 K CA 1.770 58.037 56.287 -0.033 0.000 0.929 62 K CB -0.111 32.398 32.500 0.015 0.000 0.714 62 K HN 0.167 nan 8.250 nan 0.000 0.440 63 K N 0.153 120.549 120.400 -0.008 0.000 2.365 63 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 63 K C 1.976 178.573 176.600 -0.006 0.000 1.045 63 K CA 1.030 57.316 56.287 -0.002 0.000 0.962 63 K CB 0.068 32.571 32.500 0.006 0.000 0.759 63 K HN 0.013 nan 8.250 nan 0.000 0.469 64 A N 2.025 124.838 122.820 -0.012 0.000 1.898 64 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 64 A C 2.134 179.709 177.584 -0.015 0.000 1.181 64 A CA 1.069 53.101 52.037 -0.009 0.000 0.620 64 A CB -0.533 18.463 19.000 -0.007 0.000 0.819 64 A HN 0.302 nan 8.150 nan 0.000 0.442 65 I N -0.264 120.282 120.570 -0.041 0.000 2.208 65 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 65 I C 2.460 178.573 176.117 -0.005 0.000 1.097 65 I CA 1.273 62.549 61.300 -0.039 0.000 1.363 65 I CB -0.302 37.639 38.000 -0.099 0.000 1.051 65 I HN 0.292 nan 8.210 nan 0.000 0.413 66 E N 0.503 120.700 120.200 -0.004 0.000 2.077 66 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 66 E C 2.158 178.769 176.600 0.017 0.000 0.989 66 E CA 1.094 57.500 56.400 0.011 0.000 0.800 66 E CB -0.387 29.319 29.700 0.009 0.000 0.746 66 E HN 0.452 nan 8.360 nan 0.000 0.452 67 R N 0.182 120.689 120.500 0.012 0.000 2.081 67 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 67 R C 2.334 178.646 176.300 0.020 0.000 1.131 67 R CA 1.579 57.687 56.100 0.013 0.000 0.960 67 R CB -0.210 30.095 30.300 0.008 0.000 0.856 67 R HN 0.058 nan 8.270 nan 0.000 0.436 68 M N 1.356 120.970 119.600 0.023 0.000 2.108 68 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 68 M C 1.700 178.034 176.300 0.056 0.000 1.066 68 M CA 1.843 57.163 55.300 0.034 0.000 1.107 68 M CB -0.089 32.532 32.600 0.036 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.228 120.210 120.400 0.063 0.000 2.063 69 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 69 K C 1.676 178.327 176.600 0.085 0.000 1.048 69 K CA 1.644 57.991 56.287 0.100 0.000 0.928 69 K CB -0.410 32.145 32.500 0.092 0.000 0.713 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.066 120.494 120.400 0.045 0.000 2.123 70 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 70 D C 1.870 178.171 176.300 0.002 0.000 0.992 70 D CA 1.325 55.335 54.000 0.017 0.000 0.833 70 D CB -0.458 40.348 40.800 0.011 0.000 0.954 70 D HN 0.125 nan 8.370 nan 0.000 0.455 71 T N 1.023 115.587 114.554 0.017 0.000 2.720 71 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 71 T C 2.165 176.876 174.700 0.019 0.000 1.037 71 T CA 0.668 62.776 62.100 0.014 0.000 1.144 71 T CB -0.267 68.614 68.868 0.021 0.000 0.864 71 T HN 0.137 nan 8.240 nan 0.000 0.444 72 L N 0.309 121.561 121.223 0.049 0.000 2.093 72 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 72 L C 2.829 179.676 176.870 -0.038 0.000 1.085 72 L CA 1.204 56.090 54.840 0.077 0.000 0.755 72 L CB -0.511 41.659 42.059 0.186 0.000 0.904 72 L HN 0.174 nan 8.230 nan 0.000 0.435 73 R N 0.619 121.013 120.500 -0.177 0.000 2.070 73 R HA -0.217 4.123 4.340 -0.000 0.000 0.232 73 R C 2.339 178.515 176.300 -0.207 0.000 1.138 73 R CA 1.875 57.692 56.100 -0.471 0.000 0.936 73 R CB -0.330 29.739 30.300 -0.385 0.000 0.839 73 R HN 0.164 nan 8.270 nan 0.000 0.429 74 I N 1.034 121.537 120.570 -0.111 0.000 2.286 74 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 74 I C 2.103 178.184 176.117 -0.059 0.000 1.115 74 I CA 1.589 62.845 61.300 -0.074 0.000 1.392 74 I CB -0.321 37.648 38.000 -0.051 0.000 1.065 74 I HN 0.343 nan 8.210 nan 0.000 0.418 75 A N -0.352 122.451 122.820 -0.028 0.000 1.902 75 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 75 A C 2.392 179.962 177.584 -0.023 0.000 1.181 75 A CA 2.033 54.065 52.037 -0.008 0.000 0.623 75 A CB -1.384 17.635 19.000 0.032 0.000 0.818 75 A HN 0.619 nan 8.150 nan 0.000 0.443 76 Y N 0.561 120.794 120.300 -0.111 0.000 2.181 76 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 76 Y C 1.886 177.715 175.900 -0.118 0.000 1.146 76 Y CA 1.888 59.915 58.100 -0.122 0.000 1.164 76 Y CB -0.357 37.993 38.460 -0.184 0.000 0.982 76 Y HN 0.207 nan 8.280 nan 0.000 0.515 77 L N -0.365 120.705 121.223 -0.256 0.000 2.141 77 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 77 L C 2.210 178.932 176.870 -0.246 0.000 1.094 77 L CA 1.806 56.472 54.840 -0.289 0.000 0.763 77 L CB -0.809 41.174 42.059 -0.127 0.000 0.908 77 L HN 0.372 nan 8.230 nan 0.000 0.437 78 T N -4.357 110.094 114.554 -0.172 0.000 3.107 78 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 78 T C 0.629 175.256 174.700 -0.122 0.000 1.096 78 T CA -0.188 61.839 62.100 -0.122 0.000 1.012 78 T CB -0.063 68.761 68.868 -0.074 0.000 0.977 78 T HN 0.351 nan 8.240 nan 0.000 0.527 79 E N 0.294 120.387 120.200 -0.179 0.000 2.586 79 E HA -0.181 4.169 4.350 -0.000 0.000 0.259 79 E C 0.201 176.772 176.600 -0.049 0.000 1.107 79 E CA 0.079 56.399 56.400 -0.134 0.000 0.754 79 E CB -1.973 27.659 29.700 -0.113 0.000 1.335 79 E HN 0.839 nan 8.360 nan 0.000 0.411 80 A N 1.596 124.396 122.820 -0.033 0.000 2.450 80 A HA 0.184 4.504 4.320 -0.000 0.000 0.255 80 A C 0.495 178.106 177.584 0.045 0.000 1.096 80 A CA 0.017 52.056 52.037 0.004 0.000 0.778 80 A CB 0.527 19.529 19.000 0.003 0.000 1.031 80 A HN 0.221 nan 8.150 nan 0.000 0.494 81 K N 2.684 123.114 120.400 0.051 0.000 2.383 81 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 81 K C -0.292 176.361 176.600 0.090 0.000 1.051 81 K CA -0.149 56.187 56.287 0.082 0.000 0.974 81 K CB 0.449 32.982 32.500 0.056 0.000 0.968 81 K HN 0.640 nan 8.250 nan 0.000 0.475 82 V N 3.894 123.896 119.914 0.147 0.000 2.439 82 V HA 0.160 4.280 4.120 -0.000 0.000 0.282 82 V C 0.827 176.942 176.094 0.034 0.000 1.039 82 V CA -0.108 62.257 62.300 0.109 0.000 0.913 82 V CB 1.514 33.451 31.823 0.190 0.000 0.983 82 V HN 1.076 nan 8.190 nan 0.000 0.460 83 E N 5.183 125.382 120.200 -0.002 0.000 2.022 83 E HA 0.129 4.479 4.350 -0.000 0.000 0.190 83 E C 0.283 176.842 176.600 -0.069 0.000 0.973 83 E CA 0.605 56.987 56.400 -0.030 0.000 0.816 83 E CB 0.332 30.019 29.700 -0.022 0.000 0.781 83 E HN 0.793 nan 8.360 nan 0.000 0.456 84 K N -0.014 120.342 120.400 -0.072 0.000 2.443 84 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 84 K C -1.129 175.399 176.600 -0.119 0.000 0.972 84 K CA -0.677 55.553 56.287 -0.095 0.000 0.833 84 K CB 2.329 34.785 32.500 -0.073 0.000 1.317 84 K HN 0.058 nan 8.250 nan 0.000 0.441 85 L N 1.217 122.351 121.223 -0.147 0.000 2.410 85 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 85 L C -1.153 175.635 176.870 -0.135 0.000 0.983 85 L CA -0.970 53.757 54.840 -0.189 0.000 0.822 85 L CB 2.031 43.855 42.059 -0.391 0.000 1.285 85 L HN 0.747 nan 8.230 nan 0.000 0.409 86 c N 5.715 124.218 118.600 -0.163 0.000 2.255 86 c HA 0.761 5.331 4.570 -0.000 0.000 0.326 86 c C 0.089 174.031 174.090 -0.247 0.000 1.258 86 c CA -0.413 55.799 56.329 -0.194 0.000 1.676 86 c CB -0.049 42.319 42.510 -0.236 0.000 2.314 86 c HN 0.577 nan 8.230 nan 0.000 0.509 87 V N 4.160 123.979 119.914 -0.159 0.000 3.074 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 87 V C -0.924 175.083 176.094 -0.145 0.000 1.117 87 V CA -0.867 61.375 62.300 -0.097 0.000 1.014 87 V CB 1.820 33.773 31.823 0.217 0.000 1.057 87 V HN 0.886 nan 8.190 nan 0.000 0.438 88 W N 3.530 124.853 121.300 0.039 0.000 2.311 88 W HA 0.337 4.998 4.660 0.000 0.000 0.317 88 W C 0.719 177.203 176.519 -0.058 0.000 1.065 88 W CA -0.349 57.001 57.345 0.008 0.000 1.364 88 W CB 1.160 30.646 29.460 0.043 0.000 1.233 88 W HN 1.030 nan 8.180 nan 0.000 0.409 89 N N 1.260 119.941 118.700 -0.032 0.000 2.550 89 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 89 N C 0.689 176.210 175.510 0.019 0.000 1.110 89 N CA 0.646 53.449 53.050 -0.412 0.000 0.912 89 N CB -0.475 37.756 38.487 -0.428 0.000 0.968 89 N HN 0.248 nan 8.380 nan 0.000 0.448 90 N N 0.193 118.975 118.700 0.137 0.000 2.413 90 N HA -0.006 4.734 4.740 -0.000 0.000 0.207 90 N C -0.560 175.041 175.510 0.151 0.000 1.206 90 N CA 0.138 53.269 53.050 0.135 0.000 0.832 90 N CB 0.049 38.596 38.487 0.100 0.000 1.037 90 N HN 0.244 nan 8.380 nan 0.000 0.467 91 K N -1.164 119.380 120.400 0.240 0.000 2.480 91 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 91 K C -1.139 175.609 176.600 0.246 0.000 0.990 91 K CA -0.698 55.712 56.287 0.204 0.000 0.857 91 K CB 1.935 34.547 32.500 0.186 0.000 1.384 91 K HN -0.164 nan 8.250 nan 0.000 0.446 92 T N 2.776 117.399 114.554 0.116 0.000 2.965 92 T HA 0.336 4.685 4.350 -0.000 0.000 0.306 92 T C -2.494 172.207 174.700 0.000 0.000 0.991 92 T CA -1.148 60.966 62.100 0.023 0.000 1.001 92 T CB 1.444 70.308 68.868 -0.007 0.000 0.984 92 T HN 0.333 nan 8.240 nan 0.000 0.446 93 P HA 0.278 nan 4.420 nan 0.000 0.273 93 P C -0.286 177.069 177.300 0.091 0.000 1.250 93 P CA -0.579 62.474 63.100 -0.077 0.000 0.793 93 P CB 0.403 32.054 31.700 -0.081 0.000 1.011 94 H N -0.313 118.824 119.070 0.112 0.000 2.964 94 H HA 0.299 4.855 4.556 -0.000 0.000 0.328 94 H C 0.427 175.942 175.328 0.311 0.000 1.030 94 H CA -0.337 55.859 56.048 0.245 0.000 1.445 94 H CB -0.168 29.797 29.762 0.339 0.000 1.449 94 H HN 0.407 nan 8.280 nan 0.000 0.581 95 A N 4.671 127.766 122.820 0.457 0.000 2.354 95 A HA 0.351 4.671 4.320 -0.000 0.000 0.269 95 A C 0.497 178.323 177.584 0.403 0.000 1.109 95 A CA -0.571 51.720 52.037 0.423 0.000 0.800 95 A CB 0.081 19.350 19.000 0.449 0.000 1.045 95 A HN 0.707 nan 8.150 nan 0.000 0.489 96 I N 1.578 122.319 120.570 0.286 0.000 2.474 96 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 96 I C 1.166 177.304 176.117 0.035 0.000 1.048 96 I CA 0.156 61.522 61.300 0.110 0.000 1.383 96 I CB 1.678 39.725 38.000 0.079 0.000 1.412 96 I HN 0.770 nan 8.210 nan 0.000 0.531 97 A N 4.852 127.499 122.820 -0.288 0.000 2.074 97 A HA 0.773 5.093 4.320 -0.000 0.000 0.200 97 A C 0.646 178.038 177.584 -0.320 0.000 1.335 97 A CA 0.543 52.233 52.037 -0.577 0.000 0.922 97 A CB 0.399 18.537 19.000 -1.436 0.000 0.972 97 A HN 0.759 nan 8.150 nan 0.000 0.475 98 A N -0.916 121.757 122.820 -0.245 0.000 2.608 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 98 A C -1.395 176.117 177.584 -0.119 0.000 1.066 98 A CA -0.195 51.748 52.037 -0.157 0.000 0.676 98 A CB 0.639 19.539 19.000 -0.166 0.000 1.277 98 A HN 0.752 nan 8.150 nan 0.000 0.413 99 I N 0.694 121.218 120.570 -0.076 0.000 2.894 99 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 99 I C -0.543 175.550 176.117 -0.041 0.000 1.188 99 I CA -0.319 60.946 61.300 -0.057 0.000 1.014 99 I CB 2.362 40.347 38.000 -0.025 0.000 1.242 99 I HN 1.010 nan 8.210 nan 0.000 0.430 100 S N 7.013 122.692 115.700 -0.036 0.000 2.547 100 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 100 S C -1.016 173.578 174.600 -0.009 0.000 1.118 100 S CA -0.876 57.310 58.200 -0.024 0.000 0.947 100 S CB 1.829 65.009 63.200 -0.033 0.000 1.053 100 S HN 0.589 nan 8.310 nan 0.000 0.482 101 M N 2.357 121.956 119.600 -0.002 0.000 2.395 101 M HA 0.693 5.173 4.480 -0.000 0.000 0.307 101 M C -0.850 175.452 176.300 0.004 0.000 1.091 101 M CA -0.765 54.541 55.300 0.009 0.000 0.919 101 M CB 2.466 35.075 32.600 0.015 0.000 1.662 101 M HN 0.907 nan 8.290 nan 0.000 0.440 102 A N 3.600 126.424 122.820 0.006 0.000 2.340 102 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 102 A C -0.167 177.420 177.584 0.005 0.000 1.195 102 A CA -0.420 51.619 52.037 0.003 0.000 0.769 102 A CB 0.573 19.572 19.000 -0.001 0.000 1.163 102 A HN 1.097 nan 8.150 nan 0.000 0.472 103 N N 0.000 118.701 118.700 0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667