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 3chb_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPRAIAAIS 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 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.378 nan 4.420 nan 0.000 0.274 2 P C -0.061 177.241 177.300 0.003 0.000 1.237 2 P CA -0.379 62.723 63.100 0.002 0.000 0.793 2 P CB 1.068 32.774 31.700 0.011 0.000 0.977 3 Q N 0.416 120.215 119.800 -0.002 0.000 2.247 3 Q HA 0.104 4.444 4.340 0.000 0.000 0.211 3 Q C -0.146 175.852 176.000 -0.005 0.000 0.861 3 Q CA 0.068 55.870 55.803 -0.003 0.000 0.949 3 Q CB 0.191 28.926 28.738 -0.004 0.000 1.115 3 Q HN 0.654 nan 8.270 nan 0.000 0.507 4 N N -1.791 116.905 118.700 -0.006 0.000 3.046 4 N HA 0.118 4.858 4.740 0.000 0.000 0.243 4 N C -0.172 175.329 175.510 -0.014 0.000 1.452 4 N CA -0.671 52.373 53.050 -0.011 0.000 0.882 4 N CB 0.219 38.698 38.487 -0.013 0.000 1.425 4 N HN -0.077 nan 8.380 nan 0.000 0.517 5 I N -0.350 120.206 120.570 -0.023 0.000 2.394 5 I HA -0.203 3.967 4.170 0.000 0.000 0.251 5 I C 1.028 177.123 176.117 -0.036 0.000 1.136 5 I CA 1.534 62.814 61.300 -0.034 0.000 1.425 5 I CB -0.083 37.888 38.000 -0.048 0.000 1.079 5 I HN 0.733 nan 8.210 nan 0.000 0.425 6 T N 0.592 115.127 114.554 -0.031 0.000 2.708 6 T HA -0.166 4.184 4.350 0.000 0.000 0.266 6 T C 1.444 176.132 174.700 -0.020 0.000 1.037 6 T CA 1.725 63.808 62.100 -0.030 0.000 1.146 6 T CB -0.290 68.561 68.868 -0.028 0.000 0.865 6 T HN 0.388 nan 8.240 nan 0.000 0.435 7 D N 0.923 121.314 120.400 -0.014 0.000 2.144 7 D HA 0.003 4.643 4.640 0.000 0.000 0.200 7 D C 2.057 178.358 176.300 0.002 0.000 0.978 7 D CA 0.389 54.383 54.000 -0.010 0.000 0.833 7 D CB -0.464 40.329 40.800 -0.010 0.000 0.961 7 D HN 0.253 nan 8.370 nan 0.000 0.470 8 L N 0.494 121.725 121.223 0.013 0.000 2.012 8 L HA -0.203 4.137 4.340 0.000 0.000 0.210 8 L C 2.550 179.483 176.870 0.106 0.000 1.073 8 L CA 1.535 56.410 54.840 0.058 0.000 0.748 8 L CB -0.245 41.840 42.059 0.044 0.000 0.891 8 L HN 0.171 nan 8.230 nan 0.000 0.431 9 C N 0.192 119.509 119.300 0.027 0.000 2.422 9 C HA -0.068 4.392 4.460 0.000 0.000 0.279 9 C C 2.851 177.878 174.990 0.061 0.000 1.305 9 C CA 0.743 59.765 59.018 0.005 0.000 1.757 9 C CB -1.296 26.401 27.740 -0.071 0.000 1.962 9 C HN 0.628 nan 8.230 nan 0.000 0.499 10 A N -0.082 122.752 122.820 0.024 0.000 2.209 10 A HA 0.009 4.329 4.320 0.000 0.000 0.212 10 A C 1.931 179.491 177.584 -0.040 0.000 1.158 10 A CA 1.021 53.059 52.037 0.001 0.000 0.742 10 A CB -0.611 18.381 19.000 -0.013 0.000 0.790 10 A HN 0.828 nan 8.150 nan 0.000 0.472 11 E N -1.464 118.698 120.200 -0.063 0.000 2.511 11 E HA 0.007 4.357 4.350 0.000 0.000 0.196 11 E C -0.853 175.429 176.600 -0.530 0.000 1.066 11 E CA 0.189 56.418 56.400 -0.284 0.000 0.871 11 E CB 0.019 29.506 29.700 -0.355 0.000 0.863 11 E HN 0.769 nan 8.360 nan 0.000 0.520 12 Y N -0.393 119.844 120.300 -0.105 0.000 2.468 12 Y HA 0.282 4.832 4.550 0.000 0.000 0.342 12 Y C 0.206 176.072 175.900 -0.056 0.000 1.021 12 Y CA -1.012 57.047 58.100 -0.068 0.000 1.079 12 Y CB 1.027 39.498 38.460 0.018 0.000 1.226 12 Y HN -0.081 nan 8.280 nan 0.000 0.460 13 H N 0.629 119.848 119.070 0.250 0.000 2.615 13 H HA 0.180 4.736 4.556 0.000 0.000 0.363 13 H C -0.084 175.404 175.328 0.267 0.000 1.148 13 H CA 0.211 56.378 56.048 0.197 0.000 1.401 13 H CB 0.274 30.131 29.762 0.157 0.000 1.461 13 H HN 0.725 nan 8.280 nan 0.000 0.588 14 N N -0.962 117.941 118.700 0.339 0.000 2.776 14 N HA -0.193 4.547 4.740 0.000 0.000 0.250 14 N C -0.950 174.735 175.510 0.292 0.000 1.112 14 N CA 0.760 53.994 53.050 0.307 0.000 0.733 14 N CB -0.977 37.719 38.487 0.348 0.000 1.097 14 N HN 0.718 nan 8.380 nan 0.000 0.558 15 T N -2.257 112.383 114.554 0.142 0.000 2.924 15 T HA 0.661 5.011 4.350 0.000 0.000 0.291 15 T C -0.548 174.156 174.700 0.006 0.000 1.045 15 T CA -0.871 61.206 62.100 -0.038 0.000 1.015 15 T CB 2.751 71.466 68.868 -0.254 0.000 1.103 15 T HN 0.282 nan 8.240 nan 0.000 0.496 16 Q N 0.811 120.609 119.800 -0.003 0.000 2.511 16 Q HA 0.613 4.953 4.340 0.000 0.000 0.289 16 Q C -1.561 174.449 176.000 0.017 0.000 1.021 16 Q CA -1.266 54.543 55.803 0.010 0.000 0.785 16 Q CB 1.644 30.398 28.738 0.027 0.000 1.472 16 Q HN 0.548 nan 8.270 nan 0.000 0.411 17 I N 2.303 122.858 120.570 -0.025 0.000 2.353 17 I HA 0.308 4.478 4.170 0.000 0.000 0.293 17 I C -0.761 175.329 176.117 -0.046 0.000 0.992 17 I CA -0.435 60.850 61.300 -0.024 0.000 1.268 17 I CB 0.718 38.686 38.000 -0.053 0.000 1.387 17 I HN 0.667 nan 8.210 nan 0.000 0.478 18 H N 3.253 122.262 119.070 -0.103 0.000 2.481 18 H HA 0.376 4.932 4.556 0.000 0.000 0.333 18 H C -0.239 175.005 175.328 -0.140 0.000 1.066 18 H CA -0.349 55.645 56.048 -0.090 0.000 1.209 18 H CB 1.309 31.034 29.762 -0.062 0.000 1.445 18 H HN 0.382 nan 8.280 nan 0.000 0.488 19 T N 5.326 119.868 114.554 -0.021 0.000 2.733 19 T HA 0.146 4.496 4.350 0.000 0.000 0.294 19 T C 0.808 175.456 174.700 -0.086 0.000 0.956 19 T CA -0.589 61.474 62.100 -0.061 0.000 0.987 19 T CB 0.751 69.588 68.868 -0.052 0.000 0.920 19 T HN 0.304 nan 8.240 nan 0.000 0.470 20 L N 2.088 123.220 121.223 -0.153 0.000 2.433 20 L HA 0.297 4.637 4.340 0.000 0.000 0.200 20 L C 1.048 177.854 176.870 -0.106 0.000 1.059 20 L CA 0.536 55.238 54.840 -0.231 0.000 0.835 20 L CB -1.069 40.644 42.059 -0.577 0.000 1.076 20 L HN 0.643 nan 8.230 nan 0.000 0.481 21 N N 2.285 120.947 118.700 -0.064 0.000 2.699 21 N HA -0.222 4.518 4.740 0.000 0.000 0.256 21 N C -0.359 175.174 175.510 0.038 0.000 0.993 21 N CA 1.065 54.111 53.050 -0.006 0.000 0.759 21 N CB -0.777 37.706 38.487 -0.005 0.000 0.906 21 N HN 0.468 nan 8.380 nan 0.000 0.541 22 D N -0.536 119.916 120.400 0.087 0.000 2.609 22 D HA 0.254 4.894 4.640 0.000 0.000 0.239 22 D C -0.693 175.790 176.300 0.306 0.000 1.229 22 D CA -0.706 53.406 54.000 0.186 0.000 0.808 22 D CB 1.113 42.048 40.800 0.224 0.000 1.448 22 D HN 0.191 nan 8.370 nan 0.000 0.433 23 K N 1.244 121.799 120.400 0.259 0.000 2.219 23 K HA 0.399 4.719 4.320 0.000 0.000 0.258 23 K C 0.124 176.890 176.600 0.276 0.000 1.008 23 K CA -0.510 55.916 56.287 0.232 0.000 0.928 23 K CB 0.726 33.295 32.500 0.115 0.000 0.983 23 K HN 0.382 nan 8.250 nan 0.000 0.484 24 I N 2.662 123.305 120.570 0.123 0.000 2.598 24 I HA -0.066 4.104 4.170 0.000 0.000 0.284 24 I C 0.877 177.078 176.117 0.139 0.000 1.140 24 I CA -0.120 61.104 61.300 -0.126 0.000 1.420 24 I CB 0.188 38.184 38.000 -0.007 0.000 1.387 24 I HN 0.691 nan 8.210 nan 0.000 0.553 25 F N 5.400 125.287 119.950 -0.104 0.000 2.270 25 F HA -0.003 4.524 4.527 0.000 0.000 0.295 25 F C 1.279 177.136 175.800 0.095 0.000 1.087 25 F CA 0.605 58.633 58.000 0.047 0.000 1.365 25 F CB 0.359 39.368 39.000 0.016 0.000 1.056 25 F HN 0.535 nan 8.300 nan 0.000 0.506 26 S N -1.433 114.289 115.700 0.036 0.000 2.556 26 S HA 0.399 4.869 4.470 0.000 0.000 0.271 26 S C -1.670 172.732 174.600 -0.330 0.000 1.135 26 S CA -0.594 57.473 58.200 -0.223 0.000 0.858 26 S CB 1.421 64.580 63.200 -0.067 0.000 1.114 26 S HN 0.205 nan 8.310 nan 0.000 0.468 27 Y N 1.393 121.269 120.300 -0.707 0.000 2.361 27 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 27 Y C -0.930 174.777 175.900 -0.322 0.000 0.965 27 Y CA -0.124 57.662 58.100 -0.523 0.000 1.091 27 Y CB 2.168 40.199 38.460 -0.716 0.000 1.182 27 Y HN 0.869 nan 8.280 nan 0.000 0.450 28 T N 6.419 120.503 114.554 -0.783 0.000 2.861 28 T HA 0.366 4.716 4.350 0.000 0.000 0.287 28 T C -1.497 172.800 174.700 -0.672 0.000 1.003 28 T CA -0.805 60.975 62.100 -0.533 0.000 0.977 28 T CB 1.499 70.189 68.868 -0.297 0.000 0.996 28 T HN 0.712 nan 8.240 nan 0.000 0.448 29 E N 1.531 121.502 120.200 -0.382 0.000 2.314 29 E HA 0.618 4.968 4.350 0.000 0.000 0.272 29 E C -1.461 175.078 176.600 -0.102 0.000 0.884 29 E CA -0.687 55.577 56.400 -0.226 0.000 0.753 29 E CB 1.866 31.522 29.700 -0.073 0.000 1.213 29 E HN 0.500 nan 8.360 nan 0.000 0.432 30 S N 3.235 118.892 115.700 -0.071 0.000 2.521 30 S HA 0.360 4.830 4.470 0.000 0.000 0.295 30 S C 0.024 174.611 174.600 -0.022 0.000 1.098 30 S CA -0.742 57.432 58.200 -0.043 0.000 0.999 30 S CB 0.981 64.152 63.200 -0.048 0.000 1.034 30 S HN 0.560 nan 8.310 nan 0.000 0.483 31 L N 3.117 124.332 121.223 -0.014 0.000 2.693 31 L HA 0.699 5.040 4.340 0.000 0.000 0.235 31 L C 0.852 177.717 176.870 -0.008 0.000 1.127 31 L CA -0.113 54.723 54.840 -0.007 0.000 0.914 31 L CB -0.740 41.319 42.059 -0.001 0.000 1.193 31 L HN 0.575 nan 8.230 nan 0.000 0.502 32 A N 1.070 123.883 122.820 -0.012 0.000 2.511 32 A HA 0.514 4.834 4.320 0.000 0.000 0.242 32 A C 1.003 178.582 177.584 -0.009 0.000 1.069 32 A CA 0.269 52.300 52.037 -0.011 0.000 0.763 32 A CB -0.480 18.512 19.000 -0.014 0.000 1.001 32 A HN 0.458 nan 8.150 nan 0.000 0.498 33 G N 1.153 109.949 108.800 -0.007 0.000 2.340 33 G HA2 0.403 4.363 3.960 0.000 0.000 0.245 33 G HA3 0.403 4.363 3.960 0.000 0.000 0.245 33 G C 0.538 175.434 174.900 -0.005 0.000 1.294 33 G CA 0.082 45.179 45.100 -0.005 0.000 0.896 33 G HN 0.924 nan 8.290 nan 0.000 0.522 34 K N 0.357 120.754 120.400 -0.004 0.000 3.553 34 K HA -0.139 4.181 4.320 0.000 0.000 0.303 34 K C 0.779 177.376 176.600 -0.004 0.000 1.327 34 K CA 1.161 57.447 56.287 -0.003 0.000 0.983 34 K CB -0.910 31.588 32.500 -0.004 0.000 1.275 34 K HN 0.628 nan 8.250 nan 0.000 0.453 35 R N 0.900 121.395 120.500 -0.008 0.000 2.734 35 R HA 0.135 4.475 4.340 0.000 0.000 0.395 35 R C -0.737 175.554 176.300 -0.015 0.000 1.096 35 R CA -0.258 55.835 56.100 -0.012 0.000 1.071 35 R CB 0.503 30.793 30.300 -0.017 0.000 1.348 35 R HN 0.128 nan 8.270 nan 0.000 0.600 36 E N 2.544 122.738 120.200 -0.010 0.000 1.865 36 E HA 0.192 4.542 4.350 0.000 0.000 0.269 36 E C 0.528 177.121 176.600 -0.012 0.000 1.177 36 E CA 0.148 56.542 56.400 -0.010 0.000 0.932 36 E CB 0.368 30.064 29.700 -0.006 0.000 1.066 36 E HN 0.287 nan 8.360 nan 0.000 0.405 37 M N -0.556 119.031 119.600 -0.023 0.000 2.721 37 M HA 0.866 5.346 4.480 0.000 0.000 0.271 37 M C -1.539 174.723 176.300 -0.062 0.000 1.259 37 M CA -1.274 54.010 55.300 -0.027 0.000 0.835 37 M CB 1.881 34.468 32.600 -0.021 0.000 1.689 37 M HN 0.159 nan 8.290 nan 0.000 0.470 38 A N 1.423 124.201 122.820 -0.069 0.000 2.401 38 A HA 0.940 5.260 4.320 0.000 0.000 0.310 38 A C -1.315 176.185 177.584 -0.140 0.000 1.075 38 A CA -0.809 51.124 52.037 -0.173 0.000 0.746 38 A CB 1.464 20.387 19.000 -0.128 0.000 1.277 38 A HN 0.833 nan 8.150 nan 0.000 0.425 39 I N 2.341 122.768 120.570 -0.239 0.000 2.533 39 I HA 0.473 4.643 4.170 0.000 0.000 0.290 39 I C -0.585 175.429 176.117 -0.171 0.000 1.056 39 I CA -0.505 60.711 61.300 -0.139 0.000 1.057 39 I CB 1.920 39.848 38.000 -0.120 0.000 1.240 39 I HN 0.724 nan 8.210 nan 0.000 0.423 40 I N 2.300 122.850 120.570 -0.033 0.000 2.693 40 I HA 0.854 5.024 4.170 0.000 0.000 0.303 40 I C -0.265 175.853 176.117 0.002 0.000 1.025 40 I CA -0.368 60.913 61.300 -0.032 0.000 1.086 40 I CB 2.345 40.364 38.000 0.032 0.000 1.268 40 I HN 0.600 nan 8.210 nan 0.000 0.440 41 T N 0.692 115.199 114.554 -0.078 0.000 2.906 41 T HA 0.704 5.054 4.350 0.000 0.000 0.295 41 T C -0.960 173.633 174.700 -0.179 0.000 1.075 41 T CA -0.535 61.556 62.100 -0.015 0.000 1.005 41 T CB 1.678 70.579 68.868 0.055 0.000 1.136 41 T HN 0.485 nan 8.240 nan 0.000 0.498 42 F N 0.628 120.673 119.950 0.157 0.000 2.575 42 F HA 0.515 5.042 4.527 0.000 0.000 0.330 42 F C 1.729 177.488 175.800 -0.069 0.000 1.056 42 F CA -1.322 56.766 58.000 0.147 0.000 0.964 42 F CB 2.127 41.226 39.000 0.164 0.000 1.258 42 F HN 0.809 nan 8.300 nan 0.000 0.484 43 K N -0.315 120.131 120.400 0.077 0.000 2.362 43 K HA -0.135 4.185 4.320 0.000 0.000 0.200 43 K C 0.742 177.247 176.600 -0.158 0.000 1.046 43 K CA 1.540 57.644 56.287 -0.305 0.000 0.952 43 K CB -0.420 31.996 32.500 -0.140 0.000 0.753 43 K HN 0.598 nan 8.250 nan 0.000 0.466 44 N N 0.767 119.471 118.700 0.006 0.000 2.515 44 N HA 0.001 4.741 4.740 0.000 0.000 0.191 44 N C 1.093 176.591 175.510 -0.020 0.000 1.182 44 N CA 0.869 53.919 53.050 -0.000 0.000 0.879 44 N CB 0.224 38.736 38.487 0.042 0.000 0.984 44 N HN 0.490 nan 8.380 nan 0.000 0.453 45 G N -1.388 107.381 108.800 -0.052 0.000 2.199 45 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 45 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 45 G C 0.297 175.168 174.900 -0.048 0.000 0.982 45 G CA 0.228 45.287 45.100 -0.068 0.000 0.632 45 G HN 0.860 nan 8.290 nan 0.000 0.529 46 A N 0.221 123.045 122.820 0.007 0.000 2.511 46 A HA 0.580 4.900 4.320 0.000 0.000 0.242 46 A C 0.608 178.057 177.584 -0.225 0.000 1.069 46 A CA 1.597 53.557 52.037 -0.127 0.000 0.763 46 A CB 0.289 19.300 19.000 0.018 0.000 1.001 46 A HN 0.859 nan 8.150 nan 0.000 0.498 47 T N 2.425 116.638 114.554 -0.569 0.000 2.848 47 T HA 0.660 5.010 4.350 0.000 0.000 0.285 47 T C -1.033 173.224 174.700 -0.739 0.000 0.995 47 T CA 0.060 61.905 62.100 -0.425 0.000 0.970 47 T CB 0.494 69.229 68.868 -0.221 0.000 0.976 47 T HN 0.390 nan 8.240 nan 0.000 0.441 48 F N 1.651 121.630 119.950 0.048 0.000 2.599 48 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 48 F C 0.094 175.909 175.800 0.025 0.000 1.076 48 F CA -1.133 56.888 58.000 0.036 0.000 0.937 48 F CB 2.039 41.078 39.000 0.066 0.000 1.282 48 F HN 0.477 nan 8.300 nan 0.000 0.460 49 Q N 0.298 120.228 119.800 0.216 0.000 2.351 49 Q HA 0.834 5.174 4.340 0.000 0.000 0.273 49 Q C -1.797 174.289 176.000 0.143 0.000 1.077 49 Q CA -1.154 54.724 55.803 0.126 0.000 0.843 49 Q CB 2.454 31.240 28.738 0.079 0.000 1.367 49 Q HN 0.427 nan 8.270 nan 0.000 0.449 50 V N 2.005 121.976 119.914 0.095 0.000 2.364 50 V HA 0.173 4.293 4.120 0.000 0.000 0.272 50 V C 0.028 176.165 176.094 0.070 0.000 1.036 50 V CA -0.551 61.805 62.300 0.093 0.000 0.880 50 V CB 0.787 32.651 31.823 0.069 0.000 0.991 50 V HN 0.770 nan 8.190 nan 0.000 0.460 51 E N 2.569 122.831 120.200 0.102 0.000 2.415 51 E HA 0.131 4.481 4.350 0.000 0.000 0.262 51 E C -0.331 176.307 176.600 0.062 0.000 1.038 51 E CA -0.343 56.117 56.400 0.100 0.000 0.921 51 E CB 1.050 30.858 29.700 0.179 0.000 0.950 51 E HN 0.485 nan 8.360 nan 0.000 0.438 52 V N 4.778 124.726 119.914 0.056 0.000 2.617 52 V HA -0.011 4.109 4.120 0.000 0.000 0.304 52 V C -1.957 174.182 176.094 0.074 0.000 1.040 52 V CA -0.972 61.350 62.300 0.038 0.000 1.149 52 V CB -0.008 31.832 31.823 0.028 0.000 0.914 52 V HN 0.599 nan 8.190 nan 0.000 0.487 53 P HA 0.457 nan 4.420 nan 0.000 0.268 53 P C 0.253 177.624 177.300 0.119 0.000 1.205 53 P CA 0.442 63.551 63.100 0.016 0.000 0.771 53 P CB 0.864 32.528 31.700 -0.060 0.000 0.858 54 G N -0.049 108.890 108.800 0.230 0.000 2.489 54 G HA2 0.226 4.186 3.960 0.000 0.000 0.305 54 G HA3 0.226 4.186 3.960 0.000 0.000 0.305 54 G C 0.215 175.157 174.900 0.070 0.000 1.311 54 G CA -0.339 44.829 45.100 0.113 0.000 0.813 54 G HN 0.186 nan 8.290 nan 0.000 0.480 55 S N 0.311 116.003 115.700 -0.013 0.000 2.562 55 S HA -0.033 4.437 4.470 0.000 0.000 0.221 55 S C 2.191 176.738 174.600 -0.088 0.000 0.975 55 S CA 1.150 59.333 58.200 -0.029 0.000 0.918 55 S CB 0.004 63.187 63.200 -0.029 0.000 0.772 55 S HN 0.615 nan 8.310 nan 0.000 0.531 56 Q N 0.892 120.570 119.800 -0.203 0.000 2.488 56 Q HA -0.024 4.316 4.340 0.000 0.000 0.211 56 Q C -0.609 175.146 176.000 -0.409 0.000 0.967 56 Q CA 0.898 56.493 55.803 -0.346 0.000 0.926 56 Q CB -0.451 27.974 28.738 -0.521 0.000 0.992 56 Q HN 0.598 nan 8.270 nan 0.000 0.506 57 H N 1.140 120.165 119.070 -0.075 0.000 2.466 57 H HA 0.462 5.019 4.556 0.000 0.000 0.338 57 H C 0.132 175.449 175.328 -0.017 0.000 1.091 57 H CA -0.931 55.086 56.048 -0.052 0.000 1.207 57 H CB 1.550 31.284 29.762 -0.047 0.000 1.466 57 H HN 0.233 nan 8.280 nan 0.000 0.493 58 I N -0.870 119.773 120.570 0.121 0.000 2.886 58 I HA 0.189 4.359 4.170 0.000 0.000 0.299 58 I C 0.731 176.896 176.117 0.079 0.000 1.044 58 I CA -0.338 61.011 61.300 0.082 0.000 1.310 58 I CB 1.051 39.096 38.000 0.074 0.000 1.441 58 I HN 0.570 nan 8.210 nan 0.000 0.578 59 D N 1.564 121.997 120.400 0.054 0.000 2.149 59 D HA -0.200 4.440 4.640 0.000 0.000 0.198 59 D C 2.116 178.438 176.300 0.036 0.000 0.990 59 D CA 2.082 56.106 54.000 0.040 0.000 0.839 59 D CB 0.200 41.018 40.800 0.030 0.000 0.948 59 D HN 0.783 nan 8.370 nan 0.000 0.460 60 S N -0.730 114.996 115.700 0.044 0.000 2.474 60 S HA -0.160 4.311 4.470 0.000 0.000 0.235 60 S C 1.761 176.386 174.600 0.042 0.000 0.997 60 S CA 0.535 58.760 58.200 0.041 0.000 0.949 60 S CB -0.273 62.957 63.200 0.050 0.000 0.766 60 S HN 0.361 nan 8.310 nan 0.000 0.517 61 Q N 0.482 120.312 119.800 0.050 0.000 2.311 61 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 61 Q C 1.695 177.680 176.000 -0.025 0.000 0.954 61 Q CA 0.485 56.309 55.803 0.036 0.000 0.885 61 Q CB -0.002 28.783 28.738 0.079 0.000 0.963 61 Q HN 0.353 nan 8.270 nan 0.000 0.471 62 K N 1.373 121.759 120.400 -0.025 0.000 2.032 62 K HA -0.131 4.189 4.320 0.000 0.000 0.209 62 K C 1.783 178.362 176.600 -0.035 0.000 1.048 62 K CA 1.293 57.550 56.287 -0.051 0.000 0.927 62 K CB -0.217 32.268 32.500 -0.025 0.000 0.712 62 K HN 0.140 nan 8.250 nan 0.000 0.441 63 K N 0.449 120.842 120.400 -0.012 0.000 2.097 63 K HA -0.060 4.260 4.320 0.000 0.000 0.206 63 K C 2.111 178.708 176.600 -0.004 0.000 1.049 63 K CA 1.245 57.529 56.287 -0.005 0.000 0.933 63 K CB -0.125 32.377 32.500 0.004 0.000 0.717 63 K HN 0.150 nan 8.250 nan 0.000 0.442 64 A N 1.000 123.819 122.820 -0.001 0.000 1.968 64 A HA -0.081 4.239 4.320 0.000 0.000 0.217 64 A C 2.014 179.596 177.584 -0.002 0.000 1.169 64 A CA 0.977 53.018 52.037 0.007 0.000 0.638 64 A CB -0.403 18.610 19.000 0.022 0.000 0.812 64 A HN 0.161 nan 8.150 nan 0.000 0.446 65 I N -0.199 120.352 120.570 -0.033 0.000 2.226 65 I HA -0.214 3.956 4.170 0.000 0.000 0.245 65 I C 2.372 178.478 176.117 -0.018 0.000 1.100 65 I CA 1.169 62.441 61.300 -0.048 0.000 1.374 65 I CB -0.223 37.691 38.000 -0.145 0.000 1.057 65 I HN 0.259 nan 8.210 nan 0.000 0.413 66 E N 0.513 120.703 120.200 -0.017 0.000 2.077 66 E HA -0.246 4.104 4.350 0.000 0.000 0.193 66 E C 2.148 178.756 176.600 0.013 0.000 0.989 66 E CA 1.021 57.421 56.400 0.001 0.000 0.800 66 E CB -0.452 29.247 29.700 -0.002 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.224 120.730 120.500 0.010 0.000 2.081 67 R HA -0.137 4.203 4.340 0.000 0.000 0.235 67 R C 2.311 178.624 176.300 0.022 0.000 1.131 67 R CA 1.634 57.743 56.100 0.014 0.000 0.960 67 R CB -0.201 30.106 30.300 0.011 0.000 0.856 67 R HN 0.070 nan 8.270 nan 0.000 0.436 68 M N 1.269 120.885 119.600 0.027 0.000 2.108 68 M HA -0.140 4.341 4.480 0.000 0.000 0.261 68 M C 1.642 177.980 176.300 0.064 0.000 1.066 68 M CA 1.846 57.170 55.300 0.041 0.000 1.107 68 M CB -0.010 32.616 32.600 0.044 0.000 1.356 68 M HN 0.023 nan 8.290 nan 0.000 0.406 69 K N -0.254 120.188 120.400 0.071 0.000 2.097 69 K HA -0.148 4.172 4.320 0.000 0.000 0.206 69 K C 1.584 178.239 176.600 0.091 0.000 1.049 69 K CA 1.454 57.814 56.287 0.122 0.000 0.933 69 K CB -0.342 32.226 32.500 0.113 0.000 0.717 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.224 120.650 120.400 0.043 0.000 2.117 70 D HA -0.127 4.513 4.640 0.000 0.000 0.197 70 D C 1.862 178.157 176.300 -0.009 0.000 0.987 70 D CA 1.368 55.372 54.000 0.007 0.000 0.829 70 D CB -0.472 40.331 40.800 0.005 0.000 0.961 70 D HN 0.112 nan 8.370 nan 0.000 0.460 71 T N 1.127 115.689 114.554 0.013 0.000 2.708 71 T HA -0.063 4.287 4.350 0.000 0.000 0.266 71 T C 2.199 176.909 174.700 0.016 0.000 1.037 71 T CA 0.606 62.714 62.100 0.012 0.000 1.146 71 T CB -0.268 68.615 68.868 0.024 0.000 0.865 71 T HN 0.123 nan 8.240 nan 0.000 0.435 72 L N 0.473 121.728 121.223 0.053 0.000 2.093 72 L HA -0.042 4.298 4.340 0.000 0.000 0.208 72 L C 2.835 179.669 176.870 -0.059 0.000 1.085 72 L CA 1.250 56.145 54.840 0.093 0.000 0.755 72 L CB -0.538 41.661 42.059 0.234 0.000 0.904 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 R N 0.542 120.877 120.500 -0.275 0.000 2.073 73 R HA -0.205 4.135 4.340 0.000 0.000 0.234 73 R C 2.317 178.468 176.300 -0.248 0.000 1.134 73 R CA 1.759 57.476 56.100 -0.638 0.000 0.952 73 R CB -0.254 29.695 30.300 -0.584 0.000 0.850 73 R HN 0.193 nan 8.270 nan 0.000 0.433 74 I N 0.993 121.484 120.570 -0.132 0.000 2.439 74 I HA -0.065 4.106 4.170 0.000 0.000 0.251 74 I C 2.055 178.140 176.117 -0.054 0.000 1.139 74 I CA 1.325 62.577 61.300 -0.080 0.000 1.438 74 I CB -0.249 37.718 38.000 -0.055 0.000 1.085 74 I HN 0.294 nan 8.210 nan 0.000 0.427 75 A N -0.267 122.540 122.820 -0.022 0.000 1.902 75 A HA -0.299 4.021 4.320 0.000 0.000 0.217 75 A C 2.383 179.970 177.584 0.005 0.000 1.181 75 A CA 2.008 54.049 52.037 0.007 0.000 0.623 75 A CB -1.364 17.666 19.000 0.049 0.000 0.818 75 A HN 0.598 nan 8.150 nan 0.000 0.443 76 Y N 0.548 120.797 120.300 -0.086 0.000 2.097 76 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 76 Y C 1.935 177.782 175.900 -0.087 0.000 1.152 76 Y CA 2.033 60.082 58.100 -0.085 0.000 1.136 76 Y CB -0.389 38.005 38.460 -0.110 0.000 0.975 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.423 120.649 121.223 -0.252 0.000 2.141 77 L HA -0.150 4.190 4.340 0.000 0.000 0.209 77 L C 2.276 178.996 176.870 -0.250 0.000 1.094 77 L CA 1.774 56.440 54.840 -0.290 0.000 0.763 77 L CB -0.787 41.204 42.059 -0.113 0.000 0.908 77 L HN 0.408 nan 8.230 nan 0.000 0.437 78 T N -4.464 109.986 114.554 -0.173 0.000 3.107 78 T HA 0.053 4.403 4.350 0.000 0.000 0.249 78 T C 0.652 175.281 174.700 -0.119 0.000 1.096 78 T CA -0.182 61.845 62.100 -0.121 0.000 1.012 78 T CB -0.072 68.752 68.868 -0.072 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.527 79 E N 0.376 120.476 120.200 -0.167 0.000 2.476 79 E HA -0.185 4.165 4.350 0.000 0.000 0.251 79 E C 0.258 176.836 176.600 -0.036 0.000 1.130 79 E CA 0.071 56.401 56.400 -0.116 0.000 0.736 79 E CB -2.092 27.543 29.700 -0.109 0.000 1.298 79 E HN 0.856 nan 8.360 nan 0.000 0.400 80 A N 1.335 124.143 122.820 -0.020 0.000 2.477 80 A HA 0.192 4.512 4.320 0.000 0.000 0.246 80 A C 0.436 178.053 177.584 0.055 0.000 1.078 80 A CA 0.162 52.208 52.037 0.014 0.000 0.770 80 A CB 0.430 19.438 19.000 0.014 0.000 1.011 80 A HN 0.220 nan 8.150 nan 0.000 0.494 81 K N 2.207 122.640 120.400 0.055 0.000 2.383 81 K HA 0.320 4.640 4.320 0.000 0.000 0.286 81 K C -0.657 175.995 176.600 0.088 0.000 1.051 81 K CA -0.112 56.224 56.287 0.081 0.000 0.974 81 K CB 0.284 32.817 32.500 0.055 0.000 0.968 81 K HN 0.445 nan 8.250 nan 0.000 0.475 82 V N 5.058 125.056 119.914 0.140 0.000 2.455 82 V HA 0.010 4.130 4.120 0.000 0.000 0.273 82 V C 1.310 177.421 176.094 0.030 0.000 1.045 82 V CA -0.065 62.302 62.300 0.111 0.000 0.976 82 V CB 1.104 33.062 31.823 0.225 0.000 0.993 82 V HN 0.945 nan 8.190 nan 0.000 0.475 83 E N 4.696 124.897 120.200 0.000 0.000 2.021 83 E HA 0.045 4.395 4.350 0.000 0.000 0.191 83 E C 0.318 176.880 176.600 -0.064 0.000 0.971 83 E CA 0.735 57.119 56.400 -0.026 0.000 0.825 83 E CB 0.389 30.078 29.700 -0.019 0.000 0.788 83 E HN 0.657 nan 8.360 nan 0.000 0.460 84 K N 0.140 120.498 120.400 -0.071 0.000 2.385 84 K HA 0.499 4.819 4.320 0.000 0.000 0.248 84 K C -1.082 175.437 176.600 -0.134 0.000 0.955 84 K CA -0.580 55.647 56.287 -0.100 0.000 0.816 84 K CB 2.306 34.761 32.500 -0.074 0.000 1.250 84 K HN 0.054 nan 8.250 nan 0.000 0.434 85 L N 1.198 122.304 121.223 -0.195 0.000 2.346 85 L HA 0.464 4.804 4.340 0.000 0.000 0.276 85 L C -0.625 176.132 176.870 -0.188 0.000 1.006 85 L CA -1.070 53.617 54.840 -0.255 0.000 0.817 85 L CB 1.862 43.606 42.059 -0.525 0.000 1.272 85 L HN 0.685 nan 8.230 nan 0.000 0.421 86 C N 5.042 124.225 119.300 -0.195 0.000 2.285 86 C HA 0.744 5.204 4.460 0.000 0.000 0.335 86 C C 0.107 174.928 174.990 -0.283 0.000 1.267 86 C CA -0.418 58.472 59.018 -0.213 0.000 1.762 86 C CB -0.142 27.447 27.740 -0.251 0.000 2.365 86 C HN 0.613 nan 8.230 nan 0.000 0.527 87 V N 4.653 124.443 119.914 -0.207 0.000 2.962 87 V HA 0.685 4.805 4.120 0.000 0.000 0.313 87 V C -0.808 175.224 176.094 -0.104 0.000 1.099 87 V CA -0.919 61.298 62.300 -0.138 0.000 0.971 87 V CB 1.636 33.476 31.823 0.028 0.000 1.028 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.235 124.572 121.300 0.062 0.000 2.287 88 W HA 0.317 4.977 4.660 -0.000 0.000 0.313 88 W C 0.617 177.194 176.519 0.096 0.000 1.267 88 W CA 0.058 57.446 57.345 0.071 0.000 1.201 88 W CB 1.345 30.832 29.460 0.047 0.000 1.196 88 W HN 1.031 nan 8.180 nan 0.000 0.536 89 N N 0.854 119.736 118.700 0.304 0.000 2.336 89 N HA -0.147 4.594 4.740 0.000 0.000 0.189 89 N C 0.348 175.964 175.510 0.176 0.000 1.113 89 N CA 0.177 53.358 53.050 0.219 0.000 0.858 89 N CB -0.318 38.278 38.487 0.181 0.000 0.970 89 N HN 0.253 nan 8.380 nan 0.000 0.471 90 N N 0.110 118.923 118.700 0.188 0.000 2.279 90 N HA 0.094 4.834 4.740 0.000 0.000 0.226 90 N C -0.667 174.891 175.510 0.079 0.000 1.126 90 N CA -0.103 53.014 53.050 0.113 0.000 0.846 90 N CB 0.352 38.898 38.487 0.098 0.000 1.050 90 N HN -0.054 nan 8.380 nan 0.000 0.502 91 K N -0.181 120.283 120.400 0.106 0.000 2.469 91 K HA 0.464 4.784 4.320 0.000 0.000 0.254 91 K C -1.079 175.565 176.600 0.073 0.000 0.939 91 K CA -0.340 55.992 56.287 0.074 0.000 0.812 91 K CB 2.067 34.618 32.500 0.084 0.000 1.301 91 K HN -0.040 nan 8.250 nan 0.000 0.433 92 T N 3.188 117.768 114.554 0.043 0.000 2.847 92 T HA 0.411 4.761 4.350 0.000 0.000 0.291 92 T C -2.364 172.344 174.700 0.014 0.000 0.998 92 T CA -1.299 60.817 62.100 0.026 0.000 0.967 92 T CB 1.490 70.365 68.868 0.013 0.000 0.954 92 T HN 0.260 nan 8.240 nan 0.000 0.441 93 P HA 0.258 nan 4.420 nan 0.000 0.270 93 P C 0.097 177.435 177.300 0.062 0.000 1.223 93 P CA -0.632 62.464 63.100 -0.007 0.000 0.785 93 P CB 0.607 32.286 31.700 -0.035 0.000 0.923 94 R N 0.411 120.954 120.500 0.072 0.000 2.640 94 R HA 0.336 4.676 4.340 0.000 0.000 0.270 94 R C 0.125 176.595 176.300 0.283 0.000 1.024 94 R CA 0.073 56.293 56.100 0.199 0.000 1.085 94 R CB 0.081 30.524 30.300 0.239 0.000 0.963 94 R HN 0.546 nan 8.270 nan 0.000 0.426 95 A N 4.451 127.456 122.820 0.307 0.000 2.290 95 A HA 0.355 4.675 4.320 0.000 0.000 0.310 95 A C 0.150 177.951 177.584 0.361 0.000 1.202 95 A CA -0.695 51.544 52.037 0.337 0.000 0.837 95 A CB 0.446 19.657 19.000 0.352 0.000 1.139 95 A HN 0.687 nan 8.150 nan 0.000 0.509 96 I N 2.413 123.131 120.570 0.247 0.000 2.533 96 I HA 0.183 4.353 4.170 0.000 0.000 0.284 96 I C 1.310 177.503 176.117 0.126 0.000 1.109 96 I CA 0.144 61.502 61.300 0.095 0.000 1.412 96 I CB 1.502 39.533 38.000 0.052 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.393 128.098 122.820 -0.192 0.000 1.993 97 A HA 0.704 5.024 4.320 0.000 0.000 0.207 97 A C 0.806 178.249 177.584 -0.236 0.000 1.224 97 A CA 0.726 52.506 52.037 -0.427 0.000 0.749 97 A CB 0.275 18.490 19.000 -1.309 0.000 0.884 97 A HN 0.759 nan 8.150 nan 0.000 0.467 98 A N -1.081 121.615 122.820 -0.207 0.000 2.604 98 A HA 0.674 4.994 4.320 0.000 0.000 0.295 98 A C -1.324 176.192 177.584 -0.112 0.000 1.067 98 A CA -0.247 51.709 52.037 -0.134 0.000 0.683 98 A CB 0.676 19.591 19.000 -0.141 0.000 1.281 98 A HN 0.679 nan 8.150 nan 0.000 0.407 99 I N 0.973 121.502 120.570 -0.068 0.000 2.730 99 I HA 0.717 4.887 4.170 0.000 0.000 0.298 99 I C -0.356 175.739 176.117 -0.037 0.000 1.089 99 I CA -0.345 60.923 61.300 -0.054 0.000 1.041 99 I CB 2.305 40.295 38.000 -0.017 0.000 1.235 99 I HN 0.893 nan 8.210 nan 0.000 0.423 100 S N 7.080 122.759 115.700 -0.035 0.000 2.521 100 S HA 0.723 5.194 4.470 0.000 0.000 0.295 100 S C -0.870 173.725 174.600 -0.007 0.000 1.098 100 S CA -0.889 57.298 58.200 -0.022 0.000 0.999 100 S CB 1.831 65.014 63.200 -0.028 0.000 1.034 100 S HN 0.606 nan 8.310 nan 0.000 0.483 101 M N 2.420 122.021 119.600 0.002 0.000 2.321 101 M HA 0.762 5.242 4.480 0.000 0.000 0.315 101 M C -0.618 175.686 176.300 0.006 0.000 1.052 101 M CA -0.500 54.807 55.300 0.012 0.000 0.936 101 M CB 2.221 34.832 32.600 0.018 0.000 1.639 101 M HN 1.015 nan 8.290 nan 0.000 0.433 102 A N 3.263 126.088 122.820 0.008 0.000 2.589 102 A HA 0.826 5.146 4.320 0.000 0.000 0.296 102 A C -0.782 176.808 177.584 0.009 0.000 1.062 102 A CA -0.744 51.296 52.037 0.005 0.000 0.686 102 A CB 1.126 20.126 19.000 -0.000 0.000 1.282 102 A HN 1.040 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667