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 1g8z_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQAIDS 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 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.103 62.100 0.006 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 P HA 0.240 nan 4.420 nan 0.000 0.267 2 P C 0.010 177.313 177.300 0.006 0.000 1.200 2 P CA -0.082 63.022 63.100 0.006 0.000 0.772 2 P CB 0.903 32.613 31.700 0.017 0.000 0.855 3 Q N 0.660 120.460 119.800 0.000 0.000 2.247 3 Q HA 0.101 4.441 4.340 0.001 0.000 0.211 3 Q C -0.079 175.919 176.000 -0.003 0.000 0.861 3 Q CA -0.042 55.761 55.803 -0.001 0.000 0.949 3 Q CB 0.174 28.910 28.738 -0.003 0.000 1.115 3 Q HN 0.665 nan 8.270 nan 0.000 0.507 4 N N -1.806 116.890 118.700 -0.005 0.000 2.927 4 N HA 0.152 4.892 4.740 0.001 0.000 0.248 4 N C -0.159 175.342 175.510 -0.015 0.000 1.443 4 N CA -0.706 52.338 53.050 -0.011 0.000 0.870 4 N CB 0.307 38.786 38.487 -0.013 0.000 1.444 4 N HN -0.082 nan 8.380 nan 0.000 0.519 5 I N -0.353 120.201 120.570 -0.026 0.000 2.394 5 I HA -0.203 3.968 4.170 0.001 0.000 0.251 5 I C 1.003 177.094 176.117 -0.043 0.000 1.136 5 I CA 1.479 62.755 61.300 -0.041 0.000 1.425 5 I CB -0.082 37.884 38.000 -0.057 0.000 1.079 5 I HN 0.732 nan 8.210 nan 0.000 0.425 6 T N 0.602 115.135 114.554 -0.036 0.000 2.708 6 T HA -0.160 4.190 4.350 0.001 0.000 0.266 6 T C 1.404 176.088 174.700 -0.026 0.000 1.037 6 T CA 1.700 63.779 62.100 -0.035 0.000 1.146 6 T CB -0.262 68.589 68.868 -0.028 0.000 0.865 6 T HN 0.399 nan 8.240 nan 0.000 0.435 7 D N 0.818 121.207 120.400 -0.018 0.000 2.183 7 D HA 0.043 4.683 4.640 0.001 0.000 0.203 7 D C 2.046 178.346 176.300 0.001 0.000 0.969 7 D CA 0.306 54.298 54.000 -0.014 0.000 0.842 7 D CB -0.407 40.386 40.800 -0.013 0.000 0.957 7 D HN 0.262 nan 8.370 nan 0.000 0.484 8 L N 0.199 121.430 121.223 0.014 0.000 2.017 8 L HA -0.178 4.162 4.340 0.001 0.000 0.208 8 L C 2.440 179.379 176.870 0.115 0.000 1.073 8 L CA 1.339 56.218 54.840 0.065 0.000 0.745 8 L CB -0.240 41.846 42.059 0.047 0.000 0.894 8 L HN 0.082 nan 8.230 nan 0.000 0.432 9 c N -0.012 118.603 118.600 0.024 0.000 2.425 9 c HA -0.089 4.481 4.570 0.001 0.000 0.277 9 c C 2.962 177.078 174.090 0.044 0.000 1.280 9 c CA 0.783 57.109 56.329 -0.006 0.000 1.744 9 c CB -1.103 41.350 42.510 -0.095 0.000 1.989 9 c HN 0.683 nan 8.230 nan 0.000 0.491 10 A N -0.466 122.356 122.820 0.004 0.000 2.172 10 A HA -0.088 4.232 4.320 0.001 0.000 0.216 10 A C 1.930 179.475 177.584 -0.064 0.000 1.154 10 A CA 1.153 53.170 52.037 -0.033 0.000 0.701 10 A CB -0.534 18.439 19.000 -0.044 0.000 0.789 10 A HN 0.795 nan 8.150 nan 0.000 0.465 11 E N -1.664 118.502 120.200 -0.056 0.000 2.435 11 E HA 0.014 4.364 4.350 0.001 0.000 0.195 11 E C -0.744 175.617 176.600 -0.398 0.000 1.029 11 E CA 0.183 56.444 56.400 -0.232 0.000 0.865 11 E CB 0.073 29.587 29.700 -0.310 0.000 0.833 11 E HN 0.764 nan 8.360 nan 0.000 0.510 12 Y N -0.645 119.628 120.300 -0.045 0.000 2.509 12 Y HA 0.304 4.854 4.550 0.001 0.000 0.341 12 Y C 0.181 176.074 175.900 -0.012 0.000 1.038 12 Y CA -0.989 57.138 58.100 0.045 0.000 1.089 12 Y CB 1.000 39.544 38.460 0.139 0.000 1.241 12 Y HN -0.105 nan 8.280 nan 0.000 0.468 13 H N 0.056 119.275 119.070 0.248 0.000 2.508 13 H HA 0.243 4.800 4.556 0.001 0.000 0.358 13 H C -0.192 175.269 175.328 0.221 0.000 1.212 13 H CA -0.259 55.889 56.048 0.166 0.000 1.356 13 H CB 0.352 30.183 29.762 0.116 0.000 1.525 13 H HN 0.649 nan 8.280 nan 0.000 0.578 14 N N -0.642 118.221 118.700 0.271 0.000 2.727 14 N HA -0.188 4.552 4.740 0.001 0.000 0.249 14 N C -1.065 174.548 175.510 0.172 0.000 1.048 14 N CA 0.878 54.048 53.050 0.201 0.000 0.714 14 N CB -0.922 37.697 38.487 0.220 0.000 0.959 14 N HN 0.712 nan 8.380 nan 0.000 0.544 15 T N -3.411 111.172 114.554 0.047 0.000 2.924 15 T HA 0.666 5.016 4.350 0.001 0.000 0.291 15 T C -0.560 174.064 174.700 -0.126 0.000 1.045 15 T CA -0.874 61.155 62.100 -0.118 0.000 1.015 15 T CB 2.774 71.511 68.868 -0.219 0.000 1.103 15 T HN 0.107 nan 8.240 nan 0.000 0.496 16 Q N 0.848 120.539 119.800 -0.182 0.000 2.323 16 Q HA 0.554 4.894 4.340 0.001 0.000 0.271 16 Q C -1.415 174.495 176.000 -0.151 0.000 1.048 16 Q CA -0.770 54.938 55.803 -0.157 0.000 0.792 16 Q CB 1.465 30.086 28.738 -0.194 0.000 1.280 16 Q HN 0.740 nan 8.270 nan 0.000 0.441 17 I N 3.632 124.143 120.570 -0.099 0.000 2.395 17 I HA 0.198 4.368 4.170 0.001 0.000 0.289 17 I C -0.515 175.614 176.117 0.020 0.000 1.023 17 I CA -0.005 61.255 61.300 -0.067 0.000 1.350 17 I CB 0.887 38.854 38.000 -0.055 0.000 1.409 17 I HN 0.764 nan 8.210 nan 0.000 0.507 18 H N 4.190 123.194 119.070 -0.110 0.000 2.727 18 H HA 0.303 4.859 4.556 0.001 0.000 0.330 18 H C -0.578 174.681 175.328 -0.115 0.000 0.986 18 H CA -0.548 55.453 56.048 -0.078 0.000 1.251 18 H CB 1.311 31.044 29.762 -0.048 0.000 1.493 18 H HN 0.474 nan 8.280 nan 0.000 0.515 19 T N 5.954 120.492 114.554 -0.026 0.000 2.806 19 T HA 0.112 4.462 4.350 0.001 0.000 0.290 19 T C 0.606 175.186 174.700 -0.200 0.000 0.966 19 T CA -0.538 61.501 62.100 -0.102 0.000 1.060 19 T CB 1.123 69.961 68.868 -0.051 0.000 0.927 19 T HN 0.381 nan 8.240 nan 0.000 0.485 20 L N 2.051 123.147 121.223 -0.212 0.000 2.666 20 L HA 0.364 4.705 4.340 0.001 0.000 0.184 20 L C 0.950 177.747 176.870 -0.123 0.000 1.092 20 L CA 0.532 55.216 54.840 -0.260 0.000 0.857 20 L CB -1.152 40.624 42.059 -0.472 0.000 1.281 20 L HN 0.643 nan 8.230 nan 0.000 0.489 21 N N 2.039 120.693 118.700 -0.077 0.000 2.725 21 N HA -0.198 4.542 4.740 0.001 0.000 0.251 21 N C -0.495 175.027 175.510 0.020 0.000 1.031 21 N CA 1.029 54.067 53.050 -0.020 0.000 0.720 21 N CB -0.810 37.665 38.487 -0.020 0.000 0.930 21 N HN 0.464 nan 8.380 nan 0.000 0.543 22 D N -0.310 120.129 120.400 0.066 0.000 2.623 22 D HA 0.257 4.897 4.640 0.001 0.000 0.241 22 D C -0.660 175.807 176.300 0.278 0.000 1.241 22 D CA -0.647 53.447 54.000 0.157 0.000 0.788 22 D CB 1.149 42.065 40.800 0.193 0.000 1.413 22 D HN 0.197 nan 8.370 nan 0.000 0.429 23 K N 1.193 121.737 120.400 0.240 0.000 2.138 23 K HA 0.454 4.774 4.320 0.001 0.000 0.251 23 K C 0.186 176.949 176.600 0.271 0.000 1.015 23 K CA -0.587 55.830 56.287 0.218 0.000 0.917 23 K CB 0.801 33.362 32.500 0.102 0.000 1.021 23 K HN 0.368 nan 8.250 nan 0.000 0.485 24 I N 2.412 123.054 120.570 0.120 0.000 2.618 24 I HA -0.070 4.101 4.170 0.001 0.000 0.284 24 I C 0.894 177.050 176.117 0.064 0.000 1.146 24 I CA -0.143 61.057 61.300 -0.166 0.000 1.425 24 I CB 0.229 38.223 38.000 -0.010 0.000 1.383 24 I HN 0.687 nan 8.210 nan 0.000 0.562 25 F N 5.534 125.395 119.950 -0.147 0.000 2.187 25 F HA -0.023 4.505 4.527 0.001 0.000 0.295 25 F C 1.257 177.102 175.800 0.076 0.000 1.091 25 F CA 0.646 58.656 58.000 0.017 0.000 1.308 25 F CB 0.282 39.276 39.000 -0.010 0.000 1.030 25 F HN 0.515 nan 8.300 nan 0.000 0.487 26 S N -1.331 114.287 115.700 -0.136 0.000 2.541 26 S HA 0.395 4.865 4.470 0.001 0.000 0.271 26 S C -1.587 172.813 174.600 -0.333 0.000 1.133 26 S CA -0.612 57.392 58.200 -0.327 0.000 0.876 26 S CB 1.384 64.468 63.200 -0.194 0.000 1.105 26 S HN 0.236 nan 8.310 nan 0.000 0.470 27 Y N 1.662 121.543 120.300 -0.698 0.000 2.331 27 Y HA 0.647 5.198 4.550 0.001 0.000 0.334 27 Y C -0.855 174.842 175.900 -0.337 0.000 0.960 27 Y CA -0.127 57.665 58.100 -0.513 0.000 1.130 27 Y CB 2.008 40.049 38.460 -0.699 0.000 1.164 27 Y HN 0.857 nan 8.280 nan 0.000 0.458 28 T N 6.527 120.592 114.554 -0.815 0.000 2.824 28 T HA 0.349 4.700 4.350 0.001 0.000 0.282 28 T C -1.417 172.865 174.700 -0.697 0.000 0.993 28 T CA -0.798 60.964 62.100 -0.563 0.000 0.967 28 T CB 1.437 70.124 68.868 -0.302 0.000 0.960 28 T HN 0.711 nan 8.240 nan 0.000 0.441 29 E N 1.620 121.568 120.200 -0.419 0.000 2.314 29 E HA 0.601 4.952 4.350 0.001 0.000 0.272 29 E C -1.423 175.109 176.600 -0.112 0.000 0.884 29 E CA -0.644 55.605 56.400 -0.251 0.000 0.753 29 E CB 1.795 31.434 29.700 -0.100 0.000 1.213 29 E HN 0.519 nan 8.360 nan 0.000 0.432 30 S N 3.138 118.793 115.700 -0.075 0.000 2.526 30 S HA 0.394 4.865 4.470 0.001 0.000 0.293 30 S C -0.090 174.499 174.600 -0.018 0.000 1.092 30 S CA -0.723 57.452 58.200 -0.043 0.000 0.980 30 S CB 1.020 64.192 63.200 -0.046 0.000 1.048 30 S HN 0.545 nan 8.310 nan 0.000 0.483 31 L N 2.633 123.850 121.223 -0.011 0.000 2.766 31 L HA 0.719 5.060 4.340 0.001 0.000 0.242 31 L C 0.689 177.557 176.870 -0.004 0.000 1.136 31 L CA -0.184 54.655 54.840 -0.002 0.000 0.933 31 L CB -0.578 41.483 42.059 0.003 0.000 1.241 31 L HN 0.553 nan 8.230 nan 0.000 0.522 32 A N 0.898 123.713 122.820 -0.008 0.000 2.425 32 A HA 0.567 4.888 4.320 0.001 0.000 0.249 32 A C 1.110 178.691 177.584 -0.006 0.000 1.084 32 A CA 0.104 52.137 52.037 -0.007 0.000 0.781 32 A CB -0.380 18.613 19.000 -0.011 0.000 1.019 32 A HN 0.494 nan 8.150 nan 0.000 0.490 33 G N 1.667 110.464 108.800 -0.004 0.000 2.641 33 G HA2 0.079 4.040 3.960 0.001 0.000 0.293 33 G HA3 0.079 4.040 3.960 0.001 0.000 0.293 33 G C 0.657 175.555 174.900 -0.004 0.000 0.541 33 G CA 1.142 46.240 45.100 -0.003 0.000 1.196 33 G HN 1.739 nan 8.290 nan 0.000 0.237 34 K N 1.137 121.536 120.400 -0.002 0.000 3.281 34 K HA -0.194 4.126 4.320 0.001 0.000 0.295 34 K C 0.530 177.129 176.600 -0.003 0.000 1.233 34 K CA 1.329 57.615 56.287 -0.002 0.000 0.866 34 K CB -0.595 31.903 32.500 -0.003 0.000 1.265 34 K HN 0.490 nan 8.250 nan 0.000 0.482 35 R N 1.054 121.552 120.500 -0.004 0.000 2.668 35 R HA 0.120 4.461 4.340 0.001 0.000 0.435 35 R C -0.848 175.447 176.300 -0.008 0.000 1.059 35 R CA -0.112 55.984 56.100 -0.007 0.000 1.073 35 R CB 0.553 30.846 30.300 -0.012 0.000 1.401 35 R HN 0.268 nan 8.270 nan 0.000 0.590 36 E N 1.973 122.172 120.200 -0.002 0.000 2.676 36 E HA 0.051 4.402 4.350 0.001 0.000 0.318 36 E C 0.740 177.342 176.600 0.003 0.000 1.514 36 E CA 0.102 56.502 56.400 0.001 0.000 1.667 36 E CB -0.092 29.612 29.700 0.007 0.000 1.336 36 E HN 0.303 nan 8.360 nan 0.000 0.492 37 M N -1.359 118.235 119.600 -0.010 0.000 2.613 37 M HA 0.806 5.287 4.480 0.001 0.000 0.301 37 M C -0.463 175.808 176.300 -0.048 0.000 1.205 37 M CA -1.123 54.170 55.300 -0.012 0.000 0.950 37 M CB 1.618 34.211 32.600 -0.011 0.000 1.585 37 M HN 0.012 nan 8.290 nan 0.000 0.490 38 A N 1.894 124.687 122.820 -0.045 0.000 2.386 38 A HA 0.859 5.179 4.320 0.001 0.000 0.311 38 A C -1.127 176.397 177.584 -0.100 0.000 1.068 38 A CA -0.805 51.154 52.037 -0.130 0.000 0.743 38 A CB 1.188 20.160 19.000 -0.048 0.000 1.258 38 A HN 0.880 nan 8.150 nan 0.000 0.429 39 I N 2.756 123.207 120.570 -0.199 0.000 2.498 39 I HA 0.476 4.647 4.170 0.001 0.000 0.290 39 I C -0.576 175.463 176.117 -0.130 0.000 1.032 39 I CA -0.565 60.673 61.300 -0.103 0.000 1.073 39 I CB 1.964 39.901 38.000 -0.106 0.000 1.251 39 I HN 0.713 nan 8.210 nan 0.000 0.426 40 I N 2.532 123.107 120.570 0.008 0.000 2.569 40 I HA 0.813 4.984 4.170 0.001 0.000 0.296 40 I C -0.299 175.812 176.117 -0.011 0.000 1.028 40 I CA -0.310 60.980 61.300 -0.016 0.000 1.082 40 I CB 2.259 40.282 38.000 0.039 0.000 1.264 40 I HN 0.581 nan 8.210 nan 0.000 0.429 41 T N 1.359 115.839 114.554 -0.123 0.000 2.916 41 T HA 0.722 5.073 4.350 0.001 0.000 0.292 41 T C -0.991 173.600 174.700 -0.182 0.000 1.055 41 T CA -0.528 61.551 62.100 -0.035 0.000 1.009 41 T CB 1.704 70.603 68.868 0.051 0.000 1.118 41 T HN 0.478 nan 8.240 nan 0.000 0.497 42 F N 0.624 120.659 119.950 0.141 0.000 2.561 42 F HA 0.586 5.113 4.527 0.001 0.000 0.321 42 F C 1.666 177.466 175.800 -0.001 0.000 1.065 42 F CA -1.323 56.763 58.000 0.144 0.000 0.934 42 F CB 2.260 41.329 39.000 0.115 0.000 1.215 42 F HN 0.709 nan 8.300 nan 0.000 0.471 43 K N 0.568 121.053 120.400 0.141 0.000 2.074 43 K HA -0.190 4.131 4.320 0.001 0.000 0.209 43 K C 0.866 177.403 176.600 -0.104 0.000 1.048 43 K CA 1.771 57.978 56.287 -0.132 0.000 0.926 43 K CB -0.050 32.449 32.500 -0.001 0.000 0.713 43 K HN 0.516 nan 8.250 nan 0.000 0.444 44 N N -0.491 118.208 118.700 -0.000 0.000 2.434 44 N HA 0.016 4.757 4.740 0.001 0.000 0.196 44 N C 0.753 176.240 175.510 -0.040 0.000 1.183 44 N CA 1.014 54.046 53.050 -0.030 0.000 0.849 44 N CB 0.985 39.458 38.487 -0.025 0.000 0.992 44 N HN 0.537 nan 8.380 nan 0.000 0.460 45 G N -0.406 108.370 108.800 -0.039 0.000 2.238 45 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 45 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 45 G C 0.315 175.177 174.900 -0.064 0.000 0.996 45 G CA -0.014 45.051 45.100 -0.059 0.000 0.632 45 G HN 0.590 nan 8.290 nan 0.000 0.503 46 A N 0.418 123.212 122.820 -0.044 0.000 2.498 46 A HA 0.602 4.923 4.320 0.001 0.000 0.239 46 A C 0.489 177.916 177.584 -0.263 0.000 1.068 46 A CA 1.584 53.502 52.037 -0.198 0.000 0.766 46 A CB 0.284 19.185 19.000 -0.165 0.000 1.003 46 A HN 0.897 nan 8.150 nan 0.000 0.497 47 T N 2.562 116.766 114.554 -0.584 0.000 2.881 47 T HA 0.623 4.973 4.350 0.001 0.000 0.291 47 T C -1.070 173.254 174.700 -0.627 0.000 0.990 47 T CA 0.036 61.887 62.100 -0.415 0.000 0.976 47 T CB 0.343 69.079 68.868 -0.219 0.000 0.970 47 T HN 0.384 nan 8.240 nan 0.000 0.438 48 F N 1.748 121.784 119.950 0.144 0.000 2.603 48 F HA 0.616 5.143 4.527 0.001 0.000 0.317 48 F C 0.200 176.063 175.800 0.105 0.000 1.066 48 F CA -1.131 56.959 58.000 0.151 0.000 0.941 48 F CB 1.969 41.098 39.000 0.215 0.000 1.291 48 F HN 0.485 nan 8.300 nan 0.000 0.472 49 Q N -0.079 119.910 119.800 0.315 0.000 2.416 49 Q HA 0.844 5.185 4.340 0.001 0.000 0.279 49 Q C -1.945 174.167 176.000 0.187 0.000 1.101 49 Q CA -1.161 54.755 55.803 0.188 0.000 0.830 49 Q CB 2.504 31.323 28.738 0.135 0.000 1.402 49 Q HN 0.414 nan 8.270 nan 0.000 0.445 50 V N 1.586 121.578 119.914 0.131 0.000 2.328 50 V HA 0.210 4.331 4.120 0.001 0.000 0.278 50 V C -0.122 176.032 176.094 0.100 0.000 1.021 50 V CA -0.550 61.826 62.300 0.127 0.000 0.838 50 V CB 0.854 32.744 31.823 0.111 0.000 0.999 50 V HN 0.849 nan 8.190 nan 0.000 0.447 51 E N 3.623 123.891 120.200 0.113 0.000 2.392 51 E HA 0.198 4.549 4.350 0.001 0.000 0.264 51 E C -0.451 176.176 176.600 0.044 0.000 1.024 51 E CA -0.485 55.958 56.400 0.071 0.000 0.903 51 E CB 1.207 30.946 29.700 0.064 0.000 0.963 51 E HN 0.514 nan 8.360 nan 0.000 0.432 52 V N 6.995 126.925 119.914 0.027 0.000 2.540 52 V HA 0.065 4.186 4.120 0.001 0.000 0.297 52 V C -1.743 174.355 176.094 0.006 0.000 1.024 52 V CA -1.100 61.210 62.300 0.017 0.000 1.105 52 V CB 0.179 32.007 31.823 0.009 0.000 0.938 52 V HN 0.745 nan 8.190 nan 0.000 0.482 53 P HA 0.237 nan 4.420 nan 0.000 0.268 53 P C 0.298 177.593 177.300 -0.008 0.000 1.205 53 P CA 0.176 63.274 63.100 -0.004 0.000 0.771 53 P CB 0.773 32.476 31.700 0.005 0.000 0.858 54 G N 0.732 109.521 108.800 -0.018 0.000 2.525 54 G HA2 0.278 4.238 3.960 0.001 0.000 0.287 54 G HA3 0.278 4.238 3.960 0.001 0.000 0.287 54 G C 0.888 175.781 174.900 -0.012 0.000 1.350 54 G CA -0.287 44.803 45.100 -0.017 0.000 1.039 54 G HN 0.484 nan 8.290 nan 0.000 0.513 55 S N -1.661 114.033 115.700 -0.011 0.000 2.603 55 S HA -0.016 4.455 4.470 0.001 0.000 0.229 55 S C 1.314 175.909 174.600 -0.008 0.000 0.972 55 S CA 0.675 58.870 58.200 -0.008 0.000 0.935 55 S CB 0.073 63.269 63.200 -0.007 0.000 0.769 55 S HN 0.610 nan 8.310 nan 0.000 0.536 56 Q N 0.428 120.221 119.800 -0.011 0.000 2.217 56 Q HA 0.435 4.775 4.340 0.001 0.000 0.217 56 Q C 0.391 176.386 176.000 -0.009 0.000 0.844 56 Q CA -0.081 55.716 55.803 -0.010 0.000 0.957 56 Q CB 0.645 29.375 28.738 -0.014 0.000 1.127 56 Q HN 0.625 nan 8.270 nan 0.000 0.503 57 A N 2.132 124.946 122.820 -0.009 0.000 2.567 57 A HA 0.164 4.484 4.320 0.001 0.000 0.240 57 A C 0.518 178.103 177.584 0.001 0.000 1.053 57 A CA -0.095 51.938 52.037 -0.006 0.000 0.755 57 A CB -0.355 18.642 19.000 -0.005 0.000 0.978 57 A HN 0.459 nan 8.150 nan 0.000 0.507 58 I N -0.446 120.127 120.570 0.005 0.000 2.886 58 I HA 0.287 4.458 4.170 0.001 0.000 0.299 58 I C 0.786 176.911 176.117 0.013 0.000 1.044 58 I CA -0.423 60.883 61.300 0.010 0.000 1.310 58 I CB 0.465 38.472 38.000 0.013 0.000 1.441 58 I HN 0.687 nan 8.210 nan 0.000 0.578 59 D N 1.516 121.924 120.400 0.014 0.000 2.116 59 D HA -0.233 4.408 4.640 0.001 0.000 0.193 59 D C 2.302 178.614 176.300 0.020 0.000 0.998 59 D CA 2.468 56.477 54.000 0.015 0.000 0.836 59 D CB 0.131 40.939 40.800 0.014 0.000 0.951 59 D HN 0.811 nan 8.370 nan 0.000 0.449 60 S N -0.514 115.200 115.700 0.023 0.000 2.368 60 S HA -0.226 4.245 4.470 0.001 0.000 0.225 60 S C 1.941 176.561 174.600 0.033 0.000 1.030 60 S CA 0.855 59.072 58.200 0.028 0.000 0.999 60 S CB -0.396 62.822 63.200 0.031 0.000 0.844 60 S HN 0.205 nan 8.310 nan 0.000 0.459 61 Q N 1.363 121.182 119.800 0.032 0.000 2.084 61 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 61 Q C 2.296 178.315 176.000 0.032 0.000 0.978 61 Q CA 1.471 57.294 55.803 0.034 0.000 0.844 61 Q CB -0.349 28.404 28.738 0.025 0.000 0.898 61 Q HN 0.681 nan 8.270 nan 0.000 0.426 62 K N 0.681 121.095 120.400 0.025 0.000 2.057 62 K HA -0.111 4.209 4.320 0.001 0.000 0.207 62 K C 2.189 178.806 176.600 0.028 0.000 1.049 62 K CA 1.027 57.328 56.287 0.024 0.000 0.931 62 K CB -0.005 32.506 32.500 0.018 0.000 0.714 62 K HN 0.070 nan 8.250 nan 0.000 0.440 63 K N 0.404 120.820 120.400 0.027 0.000 2.026 63 K HA -0.116 4.205 4.320 0.001 0.000 0.208 63 K C 2.254 178.874 176.600 0.033 0.000 1.048 63 K CA 1.318 57.621 56.287 0.028 0.000 0.929 63 K CB -0.167 32.348 32.500 0.025 0.000 0.713 63 K HN 0.136 nan 8.250 nan 0.000 0.439 64 A N 1.374 124.216 122.820 0.037 0.000 1.933 64 A HA -0.140 4.181 4.320 0.001 0.000 0.218 64 A C 2.099 179.713 177.584 0.050 0.000 1.175 64 A CA 1.228 53.291 52.037 0.043 0.000 0.628 64 A CB -0.526 18.503 19.000 0.049 0.000 0.814 64 A HN 0.179 nan 8.150 nan 0.000 0.444 65 I N -0.316 120.286 120.570 0.053 0.000 2.226 65 I HA -0.220 3.950 4.170 0.001 0.000 0.245 65 I C 2.436 178.588 176.117 0.058 0.000 1.100 65 I CA 1.236 62.573 61.300 0.061 0.000 1.374 65 I CB -0.258 37.775 38.000 0.055 0.000 1.057 65 I HN 0.258 nan 8.210 nan 0.000 0.413 66 E N 0.481 120.710 120.200 0.048 0.000 2.077 66 E HA -0.251 4.100 4.350 0.001 0.000 0.193 66 E C 2.134 178.762 176.600 0.046 0.000 0.989 66 E CA 1.073 57.501 56.400 0.045 0.000 0.800 66 E CB -0.454 29.268 29.700 0.036 0.000 0.746 66 E HN 0.428 nan 8.360 nan 0.000 0.452 67 R N 0.229 120.753 120.500 0.041 0.000 2.083 67 R HA -0.158 4.183 4.340 0.001 0.000 0.237 67 R C 2.374 178.700 176.300 0.044 0.000 1.137 67 R CA 1.925 58.047 56.100 0.036 0.000 0.951 67 R CB -0.262 30.056 30.300 0.031 0.000 0.851 67 R HN 0.100 nan 8.270 nan 0.000 0.434 68 M N 1.262 120.894 119.600 0.053 0.000 2.108 68 M HA -0.152 4.329 4.480 0.001 0.000 0.261 68 M C 1.636 177.986 176.300 0.083 0.000 1.066 68 M CA 1.860 57.198 55.300 0.063 0.000 1.107 68 M CB -0.006 32.635 32.600 0.067 0.000 1.356 68 M HN 0.044 nan 8.290 nan 0.000 0.406 69 K N -0.255 120.201 120.400 0.094 0.000 2.148 69 K HA -0.138 4.182 4.320 0.001 0.000 0.204 69 K C 1.600 178.260 176.600 0.101 0.000 1.050 69 K CA 1.401 57.768 56.287 0.133 0.000 0.942 69 K CB -0.369 32.211 32.500 0.134 0.000 0.724 69 K HN 0.402 nan 8.250 nan 0.000 0.446 70 D N 0.404 120.839 120.400 0.057 0.000 2.097 70 D HA -0.119 4.522 4.640 0.001 0.000 0.195 70 D C 1.887 178.189 176.300 0.003 0.000 0.989 70 D CA 1.344 55.356 54.000 0.019 0.000 0.827 70 D CB -0.468 40.342 40.800 0.017 0.000 0.966 70 D HN 0.088 nan 8.370 nan 0.000 0.456 71 T N 1.302 115.871 114.554 0.025 0.000 2.720 71 T HA -0.089 4.261 4.350 0.001 0.000 0.268 71 T C 2.199 176.918 174.700 0.031 0.000 1.037 71 T CA 0.668 62.783 62.100 0.024 0.000 1.144 71 T CB -0.281 68.608 68.868 0.034 0.000 0.864 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.382 121.644 121.223 0.065 0.000 2.056 72 L HA -0.043 4.298 4.340 0.001 0.000 0.207 72 L C 2.838 179.697 176.870 -0.019 0.000 1.078 72 L CA 1.319 56.221 54.840 0.103 0.000 0.749 72 L CB -0.542 41.648 42.059 0.218 0.000 0.901 72 L HN 0.160 nan 8.230 nan 0.000 0.433 73 R N 0.451 120.823 120.500 -0.213 0.000 2.075 73 R HA -0.193 4.148 4.340 0.001 0.000 0.232 73 R C 2.314 178.480 176.300 -0.222 0.000 1.126 73 R CA 1.594 57.356 56.100 -0.564 0.000 0.963 73 R CB -0.218 29.741 30.300 -0.569 0.000 0.858 73 R HN 0.194 nan 8.270 nan 0.000 0.435 74 I N 0.973 121.474 120.570 -0.114 0.000 2.439 74 I HA -0.083 4.087 4.170 0.001 0.000 0.251 74 I C 2.039 178.126 176.117 -0.050 0.000 1.139 74 I CA 1.309 62.567 61.300 -0.070 0.000 1.438 74 I CB -0.231 37.740 38.000 -0.047 0.000 1.085 74 I HN 0.273 nan 8.210 nan 0.000 0.427 75 A N -0.259 122.552 122.820 -0.016 0.000 1.877 75 A HA -0.286 4.034 4.320 0.001 0.000 0.216 75 A C 2.379 179.957 177.584 -0.011 0.000 1.186 75 A CA 1.941 53.982 52.037 0.006 0.000 0.620 75 A CB -1.391 17.642 19.000 0.055 0.000 0.822 75 A HN 0.585 nan 8.150 nan 0.000 0.443 76 Y N 0.660 120.912 120.300 -0.079 0.000 2.081 76 Y HA -0.236 4.315 4.550 0.001 0.000 0.280 76 Y C 1.946 177.788 175.900 -0.097 0.000 1.163 76 Y CA 2.124 60.169 58.100 -0.092 0.000 1.135 76 Y CB -0.515 37.872 38.460 -0.122 0.000 0.970 76 Y HN 0.204 nan 8.280 nan 0.000 0.498 77 L N -0.272 120.781 121.223 -0.284 0.000 2.191 77 L HA -0.176 4.164 4.340 0.001 0.000 0.212 77 L C 2.186 178.894 176.870 -0.270 0.000 1.103 77 L CA 1.874 56.528 54.840 -0.311 0.000 0.769 77 L CB -0.762 41.232 42.059 -0.107 0.000 0.908 77 L HN 0.473 nan 8.230 nan 0.000 0.438 78 T N -4.811 109.626 114.554 -0.195 0.000 3.086 78 T HA 0.092 4.442 4.350 0.001 0.000 0.250 78 T C 0.609 175.228 174.700 -0.136 0.000 1.074 78 T CA -0.260 61.759 62.100 -0.135 0.000 0.988 78 T CB 0.011 68.831 68.868 -0.079 0.000 0.988 78 T HN 0.359 nan 8.240 nan 0.000 0.530 79 E N 0.486 120.571 120.200 -0.191 0.000 2.440 79 E HA -0.181 4.170 4.350 0.001 0.000 0.246 79 E C 0.215 176.785 176.600 -0.050 0.000 1.165 79 E CA 0.078 56.395 56.400 -0.138 0.000 0.726 79 E CB -2.074 27.553 29.700 -0.122 0.000 1.271 79 E HN 0.842 nan 8.360 nan 0.000 0.397 80 A N 1.540 124.341 122.820 -0.031 0.000 2.440 80 A HA 0.201 4.522 4.320 0.001 0.000 0.251 80 A C 0.501 178.114 177.584 0.048 0.000 1.089 80 A CA -0.032 52.009 52.037 0.006 0.000 0.779 80 A CB 0.587 19.592 19.000 0.009 0.000 1.022 80 A HN 0.223 nan 8.150 nan 0.000 0.492 81 K N 2.776 123.205 120.400 0.048 0.000 2.339 81 K HA 0.349 4.670 4.320 0.001 0.000 0.286 81 K C -0.910 175.740 176.600 0.082 0.000 1.050 81 K CA -0.248 56.084 56.287 0.074 0.000 0.956 81 K CB 0.422 32.951 32.500 0.049 0.000 0.990 81 K HN 0.414 nan 8.250 nan 0.000 0.475 82 V N 5.242 125.236 119.914 0.133 0.000 2.406 82 V HA 0.024 4.145 4.120 0.001 0.000 0.272 82 V C 1.384 177.491 176.094 0.022 0.000 1.043 82 V CA -0.155 62.211 62.300 0.109 0.000 0.915 82 V CB 1.107 33.070 31.823 0.234 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.466 83 E N 4.708 124.904 120.200 -0.006 0.000 2.011 83 E HA 0.033 4.384 4.350 0.001 0.000 0.191 83 E C 0.300 176.857 176.600 -0.072 0.000 0.980 83 E CA 0.858 57.239 56.400 -0.032 0.000 0.814 83 E CB 0.407 30.093 29.700 -0.023 0.000 0.775 83 E HN 0.666 nan 8.360 nan 0.000 0.454 84 K N -0.236 120.118 120.400 -0.077 0.000 2.480 84 K HA 0.521 4.841 4.320 0.001 0.000 0.258 84 K C -1.161 175.359 176.600 -0.133 0.000 0.990 84 K CA -0.633 55.590 56.287 -0.107 0.000 0.857 84 K CB 2.259 34.711 32.500 -0.079 0.000 1.384 84 K HN 0.013 nan 8.250 nan 0.000 0.446 85 L N 0.627 121.739 121.223 -0.185 0.000 2.370 85 L HA 0.542 4.882 4.340 0.001 0.000 0.266 85 L C -0.967 175.764 176.870 -0.232 0.000 1.002 85 L CA -1.121 53.572 54.840 -0.245 0.000 0.818 85 L CB 2.104 43.898 42.059 -0.440 0.000 1.325 85 L HN 0.680 nan 8.230 nan 0.000 0.418 86 c N 4.023 122.464 118.600 -0.264 0.000 2.264 86 c HA 0.775 5.345 4.570 0.001 0.000 0.324 86 c C -0.100 173.737 174.090 -0.421 0.000 1.267 86 c CA -0.444 55.699 56.329 -0.310 0.000 1.618 86 c CB -0.033 42.287 42.510 -0.316 0.000 2.278 86 c HN 0.569 nan 8.230 nan 0.000 0.499 87 V N 4.295 123.977 119.914 -0.386 0.000 2.914 87 V HA 0.697 4.818 4.120 0.001 0.000 0.314 87 V C -0.745 175.151 176.094 -0.330 0.000 1.084 87 V CA -0.867 61.242 62.300 -0.319 0.000 0.963 87 V CB 1.649 33.416 31.823 -0.094 0.000 1.025 87 V HN 0.900 nan 8.190 nan 0.000 0.432 88 W N 3.790 125.048 121.300 -0.070 0.000 2.311 88 W HA 0.348 5.008 4.660 0.000 0.000 0.310 88 W C 0.537 176.929 176.519 -0.211 0.000 1.274 88 W CA -0.086 57.200 57.345 -0.098 0.000 1.215 88 W CB 1.366 30.797 29.460 -0.048 0.000 1.227 88 W HN 1.009 nan 8.180 nan 0.000 0.523 89 N N 1.453 120.067 118.700 -0.143 0.000 2.238 89 N HA -0.119 4.621 4.740 0.001 0.000 0.222 89 N C 0.136 175.546 175.510 -0.166 0.000 1.133 89 N CA -0.061 52.637 53.050 -0.587 0.000 0.854 89 N CB -0.589 37.527 38.487 -0.618 0.000 1.041 89 N HN 0.271 nan 8.380 nan 0.000 0.510 90 N N 0.093 118.803 118.700 0.017 0.000 2.235 90 N HA 0.076 4.816 4.740 0.001 0.000 0.209 90 N C -0.527 175.031 175.510 0.080 0.000 1.122 90 N CA -0.122 52.959 53.050 0.053 0.000 0.845 90 N CB 0.420 38.935 38.487 0.047 0.000 1.004 90 N HN 0.183 nan 8.380 nan 0.000 0.499 91 K N -0.579 119.901 120.400 0.133 0.000 2.443 91 K HA 0.553 4.874 4.320 0.001 0.000 0.251 91 K C -1.030 175.716 176.600 0.243 0.000 0.972 91 K CA -0.656 55.720 56.287 0.148 0.000 0.833 91 K CB 1.855 34.433 32.500 0.129 0.000 1.317 91 K HN -0.157 nan 8.250 nan 0.000 0.441 92 T N 2.684 117.337 114.554 0.165 0.000 2.879 92 T HA 0.358 4.709 4.350 0.001 0.000 0.290 92 T C -2.366 172.381 174.700 0.079 0.000 0.993 92 T CA -1.287 60.890 62.100 0.128 0.000 0.975 92 T CB 1.470 70.382 68.868 0.074 0.000 0.981 92 T HN 0.435 nan 8.240 nan 0.000 0.439 93 P HA 0.197 nan 4.420 nan 0.000 0.273 93 P C -0.256 177.179 177.300 0.224 0.000 1.250 93 P CA -0.468 62.661 63.100 0.048 0.000 0.793 93 P CB 0.383 32.089 31.700 0.010 0.000 1.011 94 H N -0.914 118.278 119.070 0.202 0.000 2.897 94 H HA 0.322 4.879 4.556 0.001 0.000 0.347 94 H C 0.254 175.790 175.328 0.347 0.000 1.068 94 H CA -0.703 55.522 56.048 0.293 0.000 1.426 94 H CB 0.509 30.491 29.762 0.367 0.000 1.410 94 H HN 0.478 nan 8.280 nan 0.000 0.597 95 A N 4.294 127.367 122.820 0.421 0.000 2.274 95 A HA 0.322 4.643 4.320 0.001 0.000 0.309 95 A C 0.121 177.881 177.584 0.293 0.000 1.226 95 A CA -0.685 51.572 52.037 0.368 0.000 0.853 95 A CB 0.155 19.384 19.000 0.381 0.000 1.146 95 A HN 0.656 nan 8.150 nan 0.000 0.518 96 I N 2.174 122.858 120.570 0.189 0.000 2.618 96 I HA 0.157 4.328 4.170 0.001 0.000 0.284 96 I C 1.288 177.384 176.117 -0.035 0.000 1.146 96 I CA 0.387 61.691 61.300 0.005 0.000 1.425 96 I CB 1.345 39.361 38.000 0.026 0.000 1.383 96 I HN 0.789 nan 8.210 nan 0.000 0.562 97 A N 5.165 127.762 122.820 -0.372 0.000 2.026 97 A HA 0.745 5.065 4.320 0.001 0.000 0.201 97 A C 0.718 178.102 177.584 -0.333 0.000 1.318 97 A CA 0.660 52.333 52.037 -0.606 0.000 0.857 97 A CB 0.344 18.474 19.000 -1.450 0.000 0.939 97 A HN 0.751 nan 8.150 nan 0.000 0.476 98 A N -0.909 121.738 122.820 -0.287 0.000 2.606 98 A HA 0.716 5.037 4.320 0.001 0.000 0.293 98 A C -1.374 176.127 177.584 -0.138 0.000 1.082 98 A CA -0.250 51.680 52.037 -0.177 0.000 0.685 98 A CB 0.805 19.698 19.000 -0.178 0.000 1.284 98 A HN 0.785 nan 8.150 nan 0.000 0.408 99 I N 0.840 121.361 120.570 -0.081 0.000 2.686 99 I HA 0.671 4.841 4.170 0.001 0.000 0.295 99 I C -0.495 175.599 176.117 -0.037 0.000 1.114 99 I CA -0.278 60.989 61.300 -0.055 0.000 1.038 99 I CB 2.283 40.279 38.000 -0.008 0.000 1.238 99 I HN 0.868 nan 8.210 nan 0.000 0.420 100 S N 7.121 122.800 115.700 -0.036 0.000 2.513 100 S HA 0.761 5.231 4.470 0.001 0.000 0.299 100 S C -0.812 173.784 174.600 -0.006 0.000 1.087 100 S CA -0.881 57.305 58.200 -0.022 0.000 1.012 100 S CB 1.905 65.087 63.200 -0.030 0.000 1.044 100 S HN 0.628 nan 8.310 nan 0.000 0.485 101 M N 2.220 121.822 119.600 0.003 0.000 2.326 101 M HA 0.783 5.264 4.480 0.001 0.000 0.306 101 M C -0.611 175.693 176.300 0.006 0.000 1.054 101 M CA -0.454 54.854 55.300 0.013 0.000 0.922 101 M CB 2.305 34.919 32.600 0.022 0.000 1.632 101 M HN 1.042 nan 8.290 nan 0.000 0.436 102 A N 2.656 125.480 122.820 0.008 0.000 2.605 102 A HA 0.850 5.170 4.320 0.001 0.000 0.294 102 A C -0.978 176.610 177.584 0.007 0.000 1.062 102 A CA -0.812 51.227 52.037 0.004 0.000 0.682 102 A CB 1.299 20.298 19.000 -0.002 0.000 1.278 102 A HN 0.886 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.053 53.050 0.006 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667