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 1rcv_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 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 2 P HA 0.326 nan 4.420 nan 0.000 0.272 2 P C 0.223 177.524 177.300 0.001 0.000 1.223 2 P CA -0.246 62.855 63.100 0.002 0.000 0.784 2 P CB 1.168 32.873 31.700 0.008 0.000 0.923 3 Q N 0.602 120.400 119.800 -0.002 0.000 2.247 3 Q HA 0.096 4.441 4.340 0.007 0.000 0.211 3 Q C -0.047 175.950 176.000 -0.005 0.000 0.861 3 Q CA 0.166 55.967 55.803 -0.003 0.000 0.949 3 Q CB 0.272 29.008 28.738 -0.004 0.000 1.115 3 Q HN 0.684 nan 8.270 nan 0.000 0.507 4 N N -1.613 117.083 118.700 -0.007 0.000 2.927 4 N HA 0.129 4.873 4.740 0.007 0.000 0.248 4 N C -0.040 175.461 175.510 -0.015 0.000 1.443 4 N CA -0.679 52.364 53.050 -0.011 0.000 0.870 4 N CB 0.227 38.706 38.487 -0.013 0.000 1.444 4 N HN -0.088 nan 8.380 nan 0.000 0.519 5 I N -0.426 120.129 120.570 -0.024 0.000 2.361 5 I HA -0.218 3.956 4.170 0.007 0.000 0.251 5 I C 0.989 177.084 176.117 -0.037 0.000 1.133 5 I CA 1.576 62.854 61.300 -0.037 0.000 1.413 5 I CB -0.087 37.881 38.000 -0.052 0.000 1.073 5 I HN 0.716 nan 8.210 nan 0.000 0.424 6 T N 0.538 115.075 114.554 -0.028 0.000 2.777 6 T HA -0.151 4.203 4.350 0.007 0.000 0.266 6 T C 1.421 176.111 174.700 -0.016 0.000 1.040 6 T CA 1.632 63.717 62.100 -0.024 0.000 1.141 6 T CB -0.268 68.588 68.868 -0.020 0.000 0.868 6 T HN 0.394 nan 8.240 nan 0.000 0.444 7 D N 0.902 121.295 120.400 -0.011 0.000 2.178 7 D HA 0.014 4.658 4.640 0.007 0.000 0.202 7 D C 2.029 178.331 176.300 0.004 0.000 0.974 7 D CA 0.401 54.397 54.000 -0.007 0.000 0.841 7 D CB -0.401 40.394 40.800 -0.008 0.000 0.953 7 D HN 0.259 nan 8.370 nan 0.000 0.478 8 L N 0.081 121.312 121.223 0.014 0.000 2.027 8 L HA -0.164 4.180 4.340 0.007 0.000 0.206 8 L C 2.441 179.374 176.870 0.105 0.000 1.074 8 L CA 1.234 56.108 54.840 0.058 0.000 0.745 8 L CB -0.225 41.856 42.059 0.036 0.000 0.898 8 L HN 0.088 nan 8.230 nan 0.000 0.433 9 c N -0.029 118.585 118.600 0.022 0.000 2.413 9 c HA -0.125 4.450 4.570 0.007 0.000 0.277 9 c C 2.940 177.064 174.090 0.057 0.000 1.265 9 c CA 0.847 57.172 56.329 -0.007 0.000 1.752 9 c CB -1.081 41.381 42.510 -0.079 0.000 1.998 9 c HN 0.675 nan 8.230 nan 0.000 0.489 10 A N -0.495 122.340 122.820 0.025 0.000 2.168 10 A HA -0.065 4.260 4.320 0.007 0.000 0.215 10 A C 1.869 179.430 177.584 -0.038 0.000 1.152 10 A CA 1.074 53.112 52.037 0.001 0.000 0.716 10 A CB -0.509 18.485 19.000 -0.011 0.000 0.794 10 A HN 0.791 nan 8.150 nan 0.000 0.465 11 E N -1.636 118.529 120.200 -0.059 0.000 2.481 11 E HA 0.016 4.370 4.350 0.007 0.000 0.195 11 E C -0.728 175.553 176.600 -0.532 0.000 1.047 11 E CA 0.183 56.409 56.400 -0.290 0.000 0.867 11 E CB 0.046 29.521 29.700 -0.375 0.000 0.858 11 E HN 0.765 nan 8.360 nan 0.000 0.513 12 Y N -0.561 119.671 120.300 -0.113 0.000 2.509 12 Y HA 0.304 4.858 4.550 0.005 0.000 0.341 12 Y C 0.152 176.010 175.900 -0.070 0.000 1.038 12 Y CA -0.993 57.054 58.100 -0.088 0.000 1.089 12 Y CB 0.994 39.465 38.460 0.019 0.000 1.241 12 Y HN -0.098 nan 8.280 nan 0.000 0.468 13 H N 0.288 119.517 119.070 0.265 0.000 2.551 13 H HA 0.214 4.774 4.556 0.007 0.000 0.358 13 H C -0.207 175.268 175.328 0.245 0.000 1.151 13 H CA -0.156 56.005 56.048 0.188 0.000 1.374 13 H CB 0.318 30.168 29.762 0.148 0.000 1.473 13 H HN 0.696 nan 8.280 nan 0.000 0.574 14 N N -0.311 118.569 118.700 0.300 0.000 2.747 14 N HA -0.195 4.549 4.740 0.007 0.000 0.249 14 N C -0.868 174.751 175.510 0.181 0.000 1.107 14 N CA 0.709 53.897 53.050 0.230 0.000 0.707 14 N CB -0.843 37.802 38.487 0.263 0.000 1.054 14 N HN 0.707 nan 8.380 nan 0.000 0.555 15 T N -2.315 112.284 114.554 0.076 0.000 2.942 15 T HA 0.678 5.033 4.350 0.007 0.000 0.289 15 T C -0.527 174.146 174.700 -0.044 0.000 1.044 15 T CA -0.823 61.223 62.100 -0.090 0.000 1.023 15 T CB 2.759 71.489 68.868 -0.230 0.000 1.123 15 T HN 0.288 nan 8.240 nan 0.000 0.512 16 Q N 0.405 120.165 119.800 -0.066 0.000 2.522 16 Q HA 0.525 4.869 4.340 0.007 0.000 0.285 16 Q C -1.717 174.307 176.000 0.039 0.000 0.982 16 Q CA -1.202 54.615 55.803 0.024 0.000 0.805 16 Q CB 1.444 30.250 28.738 0.114 0.000 1.457 16 Q HN 0.557 nan 8.270 nan 0.000 0.394 17 I N 2.397 123.010 120.570 0.071 0.000 2.365 17 I HA 0.317 4.491 4.170 0.007 0.000 0.291 17 I C -0.607 175.647 176.117 0.228 0.000 1.004 17 I CA -0.353 60.990 61.300 0.073 0.000 1.311 17 I CB 0.670 38.675 38.000 0.009 0.000 1.401 17 I HN 0.639 nan 8.210 nan 0.000 0.491 18 H N 3.408 122.439 119.070 -0.066 0.000 2.459 18 H HA 0.408 4.968 4.556 0.008 0.000 0.332 18 H C -0.260 175.000 175.328 -0.112 0.000 1.094 18 H CA -0.440 55.580 56.048 -0.047 0.000 1.224 18 H CB 1.392 31.150 29.762 -0.008 0.000 1.449 18 H HN 0.373 nan 8.280 nan 0.000 0.484 19 T N 5.293 119.838 114.554 -0.014 0.000 2.749 19 T HA 0.168 4.522 4.350 0.007 0.000 0.287 19 T C 0.914 175.554 174.700 -0.100 0.000 0.970 19 T CA -0.581 61.483 62.100 -0.061 0.000 0.980 19 T CB 0.749 69.587 68.868 -0.050 0.000 0.924 19 T HN 0.265 nan 8.240 nan 0.000 0.456 20 L N 2.240 123.363 121.223 -0.166 0.000 2.349 20 L HA 0.291 4.635 4.340 0.007 0.000 0.200 20 L C 1.110 177.902 176.870 -0.129 0.000 1.064 20 L CA 0.643 55.328 54.840 -0.259 0.000 0.821 20 L CB -1.030 40.657 42.059 -0.620 0.000 1.027 20 L HN 0.659 nan 8.230 nan 0.000 0.476 21 N N 2.198 120.850 118.700 -0.080 0.000 2.699 21 N HA -0.220 4.524 4.740 0.007 0.000 0.256 21 N C -0.408 175.117 175.510 0.024 0.000 0.993 21 N CA 1.028 54.067 53.050 -0.018 0.000 0.759 21 N CB -0.773 37.706 38.487 -0.014 0.000 0.906 21 N HN 0.450 nan 8.380 nan 0.000 0.541 22 D N -0.526 119.915 120.400 0.067 0.000 2.654 22 D HA 0.220 4.864 4.640 0.007 0.000 0.231 22 D C -0.637 175.848 176.300 0.308 0.000 1.239 22 D CA -0.687 53.418 54.000 0.174 0.000 0.790 22 D CB 1.120 42.048 40.800 0.213 0.000 1.480 22 D HN 0.205 nan 8.370 nan 0.000 0.442 23 K N 1.358 121.919 120.400 0.268 0.000 2.219 23 K HA 0.370 4.694 4.320 0.007 0.000 0.258 23 K C 0.102 176.895 176.600 0.320 0.000 1.008 23 K CA -0.440 55.999 56.287 0.254 0.000 0.928 23 K CB 0.706 33.279 32.500 0.122 0.000 0.983 23 K HN 0.384 nan 8.250 nan 0.000 0.484 24 I N 2.541 123.205 120.570 0.156 0.000 2.556 24 I HA -0.054 4.120 4.170 0.007 0.000 0.284 24 I C 0.879 177.064 176.117 0.113 0.000 1.114 24 I CA -0.160 61.066 61.300 -0.125 0.000 1.418 24 I CB 0.329 38.343 38.000 0.023 0.000 1.394 24 I HN 0.699 nan 8.210 nan 0.000 0.552 25 F N 5.334 125.205 119.950 -0.131 0.000 2.219 25 F HA 0.011 4.542 4.527 0.007 0.000 0.294 25 F C 1.208 177.066 175.800 0.097 0.000 1.086 25 F CA 0.538 58.563 58.000 0.042 0.000 1.330 25 F CB 0.313 39.324 39.000 0.019 0.000 1.047 25 F HN 0.511 nan 8.300 nan 0.000 0.495 26 S N -1.388 114.265 115.700 -0.078 0.000 2.556 26 S HA 0.420 4.894 4.470 0.007 0.000 0.271 26 S C -1.631 172.767 174.600 -0.338 0.000 1.135 26 S CA -0.600 57.421 58.200 -0.299 0.000 0.858 26 S CB 1.626 64.717 63.200 -0.181 0.000 1.114 26 S HN 0.225 nan 8.310 nan 0.000 0.468 27 Y N 1.207 121.087 120.300 -0.699 0.000 2.338 27 Y HA 0.644 5.198 4.550 0.005 0.000 0.333 27 Y C -0.932 174.771 175.900 -0.328 0.000 0.968 27 Y CA -0.107 57.681 58.100 -0.521 0.000 1.123 27 Y CB 2.077 40.120 38.460 -0.695 0.000 1.165 27 Y HN 0.884 nan 8.280 nan 0.000 0.452 28 T N 6.405 120.459 114.554 -0.833 0.000 2.861 28 T HA 0.396 4.750 4.350 0.007 0.000 0.287 28 T C -1.472 172.833 174.700 -0.658 0.000 1.003 28 T CA -0.826 60.945 62.100 -0.548 0.000 0.977 28 T CB 1.509 70.196 68.868 -0.302 0.000 0.996 28 T HN 0.714 nan 8.240 nan 0.000 0.448 29 E N 1.353 121.341 120.200 -0.354 0.000 2.331 29 E HA 0.624 4.978 4.350 0.007 0.000 0.275 29 E C -1.472 175.072 176.600 -0.094 0.000 0.895 29 E CA -0.729 55.542 56.400 -0.215 0.000 0.753 29 E CB 1.922 31.590 29.700 -0.054 0.000 1.216 29 E HN 0.489 nan 8.360 nan 0.000 0.434 30 S N 3.185 118.845 115.700 -0.067 0.000 2.526 30 S HA 0.410 4.884 4.470 0.007 0.000 0.293 30 S C -0.108 174.481 174.600 -0.019 0.000 1.092 30 S CA -0.775 57.401 58.200 -0.040 0.000 0.980 30 S CB 1.032 64.206 63.200 -0.044 0.000 1.048 30 S HN 0.596 nan 8.310 nan 0.000 0.483 31 L N 2.686 123.902 121.223 -0.011 0.000 2.857 31 L HA 0.735 5.079 4.340 0.007 0.000 0.249 31 L C 0.655 177.522 176.870 -0.005 0.000 1.172 31 L CA -0.309 54.528 54.840 -0.004 0.000 0.980 31 L CB -0.429 41.631 42.059 0.001 0.000 1.299 31 L HN 0.564 nan 8.230 nan 0.000 0.535 32 A N 0.670 123.484 122.820 -0.009 0.000 2.407 32 A HA 0.603 4.927 4.320 0.007 0.000 0.248 32 A C 0.933 178.514 177.584 -0.006 0.000 1.082 32 A CA 0.163 52.195 52.037 -0.008 0.000 0.785 32 A CB -0.231 18.763 19.000 -0.011 0.000 1.020 32 A HN 0.435 nan 8.150 nan 0.000 0.489 33 G N 0.871 109.668 108.800 -0.004 0.000 2.313 33 G HA2 0.403 4.368 3.960 0.007 0.000 0.250 33 G HA3 0.403 4.368 3.960 0.007 0.000 0.250 33 G C 0.450 175.349 174.900 -0.002 0.000 1.281 33 G CA 0.091 45.190 45.100 -0.002 0.000 0.917 33 G HN 0.903 nan 8.290 nan 0.000 0.501 34 K N 0.641 121.041 120.400 0.000 0.000 3.553 34 K HA -0.139 4.185 4.320 0.007 0.000 0.303 34 K C 0.701 177.302 176.600 0.001 0.000 1.327 34 K CA 1.044 57.332 56.287 0.002 0.000 0.983 34 K CB -0.976 31.524 32.500 0.000 0.000 1.275 34 K HN 0.601 nan 8.250 nan 0.000 0.453 35 R N 0.898 121.397 120.500 -0.002 0.000 2.734 35 R HA 0.139 4.484 4.340 0.007 0.000 0.395 35 R C -0.744 175.551 176.300 -0.008 0.000 1.096 35 R CA -0.255 55.842 56.100 -0.005 0.000 1.071 35 R CB 0.450 30.744 30.300 -0.011 0.000 1.348 35 R HN 0.145 nan 8.270 nan 0.000 0.600 36 E N 2.413 122.611 120.200 -0.003 0.000 1.814 36 E HA 0.188 4.543 4.350 0.007 0.000 0.264 36 E C 0.566 177.164 176.600 -0.003 0.000 1.179 36 E CA 0.132 56.530 56.400 -0.003 0.000 0.972 36 E CB 0.359 30.059 29.700 0.001 0.000 1.077 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.534 119.057 119.600 -0.014 0.000 2.813 37 M HA 0.857 5.342 4.480 0.007 0.000 0.270 37 M C -1.604 174.664 176.300 -0.054 0.000 1.267 37 M CA -1.210 54.080 55.300 -0.017 0.000 0.822 37 M CB 1.796 34.390 32.600 -0.009 0.000 1.671 37 M HN 0.159 nan 8.290 nan 0.000 0.468 38 A N 1.332 124.114 122.820 -0.064 0.000 2.413 38 A HA 0.937 5.261 4.320 0.007 0.000 0.307 38 A C -1.337 176.162 177.584 -0.141 0.000 1.087 38 A CA -0.815 51.118 52.037 -0.173 0.000 0.750 38 A CB 1.486 20.411 19.000 -0.127 0.000 1.296 38 A HN 0.826 nan 8.150 nan 0.000 0.423 39 I N 2.215 122.641 120.570 -0.240 0.000 2.533 39 I HA 0.483 4.657 4.170 0.007 0.000 0.290 39 I C -0.615 175.401 176.117 -0.169 0.000 1.056 39 I CA -0.499 60.722 61.300 -0.132 0.000 1.057 39 I CB 1.961 39.891 38.000 -0.117 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.239 122.797 120.570 -0.019 0.000 2.740 40 I HA 0.856 5.030 4.170 0.007 0.000 0.303 40 I C -0.314 175.820 176.117 0.028 0.000 1.044 40 I CA -0.354 60.936 61.300 -0.018 0.000 1.064 40 I CB 2.379 40.412 38.000 0.054 0.000 1.249 40 I HN 0.608 nan 8.210 nan 0.000 0.433 41 T N 0.535 115.054 114.554 -0.058 0.000 2.901 41 T HA 0.712 5.066 4.350 0.007 0.000 0.293 41 T C -0.945 173.657 174.700 -0.163 0.000 1.084 41 T CA -0.556 61.558 62.100 0.023 0.000 1.008 41 T CB 1.762 70.693 68.868 0.106 0.000 1.170 41 T HN 0.484 nan 8.240 nan 0.000 0.509 42 F N 0.475 120.559 119.950 0.223 0.000 2.598 42 F HA 0.517 5.048 4.527 0.006 0.000 0.327 42 F C 1.692 177.502 175.800 0.017 0.000 1.057 42 F CA -1.347 56.780 58.000 0.211 0.000 0.957 42 F CB 2.211 41.336 39.000 0.207 0.000 1.278 42 F HN 0.824 nan 8.300 nan 0.000 0.484 43 K N -0.260 120.220 120.400 0.134 0.000 2.362 43 K HA -0.156 4.168 4.320 0.007 0.000 0.200 43 K C 0.788 177.314 176.600 -0.122 0.000 1.046 43 K CA 1.699 57.841 56.287 -0.241 0.000 0.952 43 K CB -0.424 32.002 32.500 -0.123 0.000 0.753 43 K HN 0.616 nan 8.250 nan 0.000 0.466 44 N N 0.640 119.362 118.700 0.036 0.000 2.571 44 N HA -0.011 4.733 4.740 0.007 0.000 0.189 44 N C 1.111 176.618 175.510 -0.004 0.000 1.154 44 N CA 0.974 54.034 53.050 0.016 0.000 0.907 44 N CB 0.259 38.775 38.487 0.048 0.000 0.977 44 N HN 0.499 nan 8.380 nan 0.000 0.449 45 G N -1.751 107.037 108.800 -0.019 0.000 2.194 45 G HA2 -0.181 3.783 3.960 0.007 0.000 0.236 45 G HA3 -0.181 3.783 3.960 0.007 0.000 0.236 45 G C 0.200 175.086 174.900 -0.023 0.000 0.987 45 G CA 0.080 45.154 45.100 -0.042 0.000 0.635 45 G HN 0.812 nan 8.290 nan 0.000 0.520 46 A N 0.374 123.220 122.820 0.044 0.000 2.440 46 A HA 0.655 4.980 4.320 0.007 0.000 0.251 46 A C 0.529 178.022 177.584 -0.153 0.000 1.089 46 A CA 1.350 53.352 52.037 -0.059 0.000 0.779 46 A CB 0.410 19.483 19.000 0.121 0.000 1.022 46 A HN 0.784 nan 8.150 nan 0.000 0.492 47 T N 2.388 116.656 114.554 -0.477 0.000 2.841 47 T HA 0.671 5.025 4.350 0.007 0.000 0.283 47 T C -1.003 173.262 174.700 -0.725 0.000 1.000 47 T CA 0.075 61.946 62.100 -0.382 0.000 0.977 47 T CB 0.502 69.246 68.868 -0.208 0.000 0.979 47 T HN 0.386 nan 8.240 nan 0.000 0.446 48 F N 1.480 121.484 119.950 0.091 0.000 2.599 48 F HA 0.560 5.091 4.527 0.007 0.000 0.311 48 F C 0.061 175.896 175.800 0.057 0.000 1.076 48 F CA -1.148 56.904 58.000 0.086 0.000 0.937 48 F CB 2.022 41.097 39.000 0.124 0.000 1.282 48 F HN 0.478 nan 8.300 nan 0.000 0.460 49 Q N 0.238 120.191 119.800 0.256 0.000 2.387 49 Q HA 0.820 5.165 4.340 0.007 0.000 0.273 49 Q C -1.900 174.196 176.000 0.160 0.000 1.089 49 Q CA -1.123 54.770 55.803 0.149 0.000 0.824 49 Q CB 2.498 31.299 28.738 0.105 0.000 1.367 49 Q HN 0.437 nan 8.270 nan 0.000 0.443 50 V N 2.284 122.262 119.914 0.106 0.000 2.350 50 V HA 0.179 4.303 4.120 0.007 0.000 0.276 50 V C -0.001 176.144 176.094 0.086 0.000 1.028 50 V CA -0.506 61.856 62.300 0.103 0.000 0.860 50 V CB 0.829 32.696 31.823 0.075 0.000 0.990 50 V HN 0.786 nan 8.190 nan 0.000 0.453 51 E N 2.593 122.865 120.200 0.120 0.000 2.418 51 E HA 0.165 4.520 4.350 0.007 0.000 0.261 51 E C -0.347 176.305 176.600 0.086 0.000 1.070 51 E CA -0.388 56.082 56.400 0.117 0.000 0.931 51 E CB 1.031 30.840 29.700 0.182 0.000 0.954 51 E HN 0.481 nan 8.360 nan 0.000 0.439 52 V N 4.176 124.136 119.914 0.075 0.000 2.599 52 V HA 0.005 4.129 4.120 0.007 0.000 0.300 52 V C -2.011 174.148 176.094 0.109 0.000 1.034 52 V CA -1.130 61.205 62.300 0.057 0.000 1.115 52 V CB 0.062 31.909 31.823 0.040 0.000 0.934 52 V HN 0.608 nan 8.190 nan 0.000 0.485 53 P HA 0.319 nan 4.420 nan 0.000 0.264 53 P C 0.217 177.631 177.300 0.189 0.000 1.193 53 P CA 0.581 63.733 63.100 0.087 0.000 0.763 53 P CB 0.596 32.285 31.700 -0.018 0.000 0.810 54 G N 0.485 109.500 108.800 0.358 0.000 2.827 54 G HA2 0.303 4.267 3.960 0.007 0.000 0.296 54 G HA3 0.303 4.267 3.960 0.007 0.000 0.296 54 G C 0.574 175.493 174.900 0.032 0.000 1.362 54 G CA -0.480 44.683 45.100 0.104 0.000 0.809 54 G HN 0.220 nan 8.290 nan 0.000 0.522 55 S N 0.360 116.038 115.700 -0.037 0.000 2.469 55 S HA -0.146 4.329 4.470 0.007 0.000 0.238 55 S C 2.247 176.780 174.600 -0.112 0.000 0.998 55 S CA 1.650 59.819 58.200 -0.051 0.000 0.957 55 S CB -0.105 63.066 63.200 -0.048 0.000 0.764 55 S HN 0.694 nan 8.310 nan 0.000 0.514 56 Q N 1.248 120.902 119.800 -0.243 0.000 2.488 56 Q HA -0.038 4.306 4.340 0.007 0.000 0.211 56 Q C -0.486 175.269 176.000 -0.408 0.000 0.967 56 Q CA 0.945 56.525 55.803 -0.373 0.000 0.926 56 Q CB -0.480 27.926 28.738 -0.552 0.000 0.992 56 Q HN 0.640 nan 8.270 nan 0.000 0.506 57 H N 1.100 120.123 119.070 -0.079 0.000 2.466 57 H HA 0.468 5.029 4.556 0.007 0.000 0.338 57 H C 0.203 175.518 175.328 -0.021 0.000 1.091 57 H CA -0.929 55.086 56.048 -0.055 0.000 1.207 57 H CB 1.502 31.237 29.762 -0.045 0.000 1.466 57 H HN 0.223 nan 8.280 nan 0.000 0.493 58 I N -1.096 119.547 120.570 0.122 0.000 3.021 58 I HA 0.190 4.364 4.170 0.007 0.000 0.303 58 I C 1.078 177.239 176.117 0.073 0.000 1.044 58 I CA -0.569 60.778 61.300 0.078 0.000 1.266 58 I CB 0.930 38.972 38.000 0.069 0.000 1.447 58 I HN 0.517 nan 8.210 nan 0.000 0.593 59 D N 1.482 121.912 120.400 0.050 0.000 2.133 59 D HA -0.221 4.423 4.640 0.007 0.000 0.195 59 D C 2.090 178.410 176.300 0.033 0.000 0.997 59 D CA 2.316 56.338 54.000 0.037 0.000 0.840 59 D CB 0.023 40.840 40.800 0.028 0.000 0.947 59 D HN 0.753 nan 8.370 nan 0.000 0.452 60 S N -0.857 114.867 115.700 0.040 0.000 2.447 60 S HA -0.138 4.336 4.470 0.007 0.000 0.233 60 S C 1.877 176.498 174.600 0.035 0.000 1.006 60 S CA 0.602 58.824 58.200 0.037 0.000 0.957 60 S CB -0.371 62.855 63.200 0.044 0.000 0.773 60 S HN 0.373 nan 8.310 nan 0.000 0.507 61 Q N 0.594 120.420 119.800 0.044 0.000 2.245 61 Q HA 0.067 4.411 4.340 0.007 0.000 0.201 61 Q C 1.800 177.777 176.000 -0.039 0.000 0.955 61 Q CA 0.594 56.413 55.803 0.026 0.000 0.870 61 Q CB -0.016 28.764 28.738 0.071 0.000 0.945 61 Q HN 0.390 nan 8.270 nan 0.000 0.461 62 K N 1.216 121.597 120.400 -0.032 0.000 2.026 62 K HA -0.160 4.164 4.320 0.007 0.000 0.208 62 K C 1.836 178.411 176.600 -0.042 0.000 1.048 62 K CA 1.226 57.478 56.287 -0.057 0.000 0.929 62 K CB -0.251 32.235 32.500 -0.023 0.000 0.713 62 K HN 0.061 nan 8.250 nan 0.000 0.439 63 K N 0.626 121.016 120.400 -0.017 0.000 2.097 63 K HA -0.063 4.261 4.320 0.007 0.000 0.206 63 K C 1.985 178.579 176.600 -0.010 0.000 1.049 63 K CA 1.260 57.541 56.287 -0.009 0.000 0.933 63 K CB -0.106 32.394 32.500 0.001 0.000 0.717 63 K HN 0.167 nan 8.250 nan 0.000 0.442 64 A N 0.454 123.268 122.820 -0.010 0.000 2.014 64 A HA -0.057 4.267 4.320 0.007 0.000 0.218 64 A C 1.967 179.543 177.584 -0.014 0.000 1.163 64 A CA 0.969 53.004 52.037 -0.004 0.000 0.652 64 A CB -0.426 18.579 19.000 0.009 0.000 0.808 64 A HN 0.272 nan 8.150 nan 0.000 0.449 65 I N -0.215 120.328 120.570 -0.046 0.000 2.226 65 I HA -0.209 3.965 4.170 0.007 0.000 0.245 65 I C 2.353 178.456 176.117 -0.023 0.000 1.100 65 I CA 1.139 62.403 61.300 -0.059 0.000 1.374 65 I CB -0.214 37.694 38.000 -0.153 0.000 1.057 65 I HN 0.250 nan 8.210 nan 0.000 0.413 66 E N 0.537 120.725 120.200 -0.020 0.000 2.077 66 E HA -0.242 4.112 4.350 0.007 0.000 0.193 66 E C 2.144 178.750 176.600 0.010 0.000 0.989 66 E CA 1.003 57.402 56.400 -0.001 0.000 0.800 66 E CB -0.452 29.246 29.700 -0.003 0.000 0.746 66 E HN 0.434 nan 8.360 nan 0.000 0.452 67 R N 0.207 120.711 120.500 0.006 0.000 2.091 67 R HA -0.147 4.197 4.340 0.007 0.000 0.238 67 R C 2.294 178.605 176.300 0.018 0.000 1.136 67 R CA 1.725 57.831 56.100 0.010 0.000 0.959 67 R CB -0.201 30.102 30.300 0.006 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.437 68 M N 1.204 120.818 119.600 0.022 0.000 2.159 68 M HA -0.119 4.365 4.480 0.007 0.000 0.263 68 M C 1.589 177.928 176.300 0.064 0.000 1.063 68 M CA 1.810 57.132 55.300 0.037 0.000 1.110 68 M CB 0.006 32.628 32.600 0.036 0.000 1.374 68 M HN 0.032 nan 8.290 nan 0.000 0.411 69 K N -0.336 120.107 120.400 0.072 0.000 2.097 69 K HA -0.125 4.200 4.320 0.007 0.000 0.205 69 K C 1.569 178.225 176.600 0.094 0.000 1.050 69 K CA 1.379 57.741 56.287 0.125 0.000 0.938 69 K CB -0.293 32.277 32.500 0.118 0.000 0.718 69 K HN 0.347 nan 8.250 nan 0.000 0.442 70 D N 0.317 120.743 120.400 0.043 0.000 2.117 70 D HA -0.125 4.519 4.640 0.007 0.000 0.197 70 D C 1.853 178.147 176.300 -0.009 0.000 0.987 70 D CA 1.353 55.357 54.000 0.006 0.000 0.829 70 D CB -0.441 40.361 40.800 0.003 0.000 0.961 70 D HN 0.102 nan 8.370 nan 0.000 0.460 71 T N 1.124 115.685 114.554 0.012 0.000 2.746 71 T HA -0.054 4.300 4.350 0.007 0.000 0.267 71 T C 2.202 176.911 174.700 0.016 0.000 1.039 71 T CA 0.558 62.665 62.100 0.011 0.000 1.142 71 T CB -0.250 68.631 68.868 0.021 0.000 0.866 71 T HN 0.118 nan 8.240 nan 0.000 0.444 72 L N 0.513 121.768 121.223 0.053 0.000 2.083 72 L HA -0.058 4.286 4.340 0.007 0.000 0.209 72 L C 2.842 179.668 176.870 -0.074 0.000 1.083 72 L CA 1.278 56.174 54.840 0.093 0.000 0.752 72 L CB -0.535 41.673 42.059 0.248 0.000 0.899 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 R N 0.559 120.880 120.500 -0.298 0.000 2.070 73 R HA -0.216 4.128 4.340 0.007 0.000 0.233 73 R C 2.309 178.453 176.300 -0.260 0.000 1.137 73 R CA 1.877 57.582 56.100 -0.658 0.000 0.945 73 R CB -0.274 29.687 30.300 -0.564 0.000 0.845 73 R HN 0.209 nan 8.270 nan 0.000 0.430 74 I N 0.935 121.423 120.570 -0.136 0.000 2.439 74 I HA -0.054 4.120 4.170 0.007 0.000 0.251 74 I C 2.078 178.164 176.117 -0.052 0.000 1.139 74 I CA 1.295 62.547 61.300 -0.080 0.000 1.438 74 I CB -0.185 37.782 38.000 -0.056 0.000 1.085 74 I HN 0.297 nan 8.210 nan 0.000 0.427 75 A N -0.053 122.754 122.820 -0.022 0.000 1.883 75 A HA -0.323 4.002 4.320 0.007 0.000 0.217 75 A C 2.389 179.976 177.584 0.006 0.000 1.186 75 A CA 2.198 54.240 52.037 0.009 0.000 0.624 75 A CB -1.438 17.596 19.000 0.056 0.000 0.822 75 A HN 0.611 nan 8.150 nan 0.000 0.444 76 Y N 0.500 120.745 120.300 -0.091 0.000 2.128 76 Y HA -0.168 4.386 4.550 0.006 0.000 0.284 76 Y C 1.932 177.779 175.900 -0.089 0.000 1.154 76 Y CA 2.009 60.055 58.100 -0.089 0.000 1.149 76 Y CB -0.372 38.014 38.460 -0.123 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.358 120.739 121.223 -0.209 0.000 2.201 77 L HA -0.135 4.209 4.340 0.007 0.000 0.212 77 L C 2.174 178.910 176.870 -0.224 0.000 1.105 77 L CA 1.691 56.380 54.840 -0.250 0.000 0.775 77 L CB -0.745 41.259 42.059 -0.091 0.000 0.913 77 L HN 0.399 nan 8.230 nan 0.000 0.440 78 T N -4.559 109.898 114.554 -0.162 0.000 3.107 78 T HA 0.077 4.431 4.350 0.007 0.000 0.249 78 T C 0.633 175.263 174.700 -0.117 0.000 1.096 78 T CA -0.201 61.831 62.100 -0.114 0.000 1.012 78 T CB -0.062 68.766 68.868 -0.068 0.000 0.977 78 T HN 0.380 nan 8.240 nan 0.000 0.527 79 E N 0.425 120.521 120.200 -0.173 0.000 2.539 79 E HA -0.191 4.163 4.350 0.007 0.000 0.253 79 E C 0.289 176.866 176.600 -0.038 0.000 1.145 79 E CA 0.056 56.381 56.400 -0.125 0.000 0.738 79 E CB -2.200 27.431 29.700 -0.115 0.000 1.308 79 E HN 0.846 nan 8.360 nan 0.000 0.409 80 A N 1.366 124.173 122.820 -0.021 0.000 2.511 80 A HA 0.166 4.490 4.320 0.007 0.000 0.242 80 A C 0.473 178.092 177.584 0.058 0.000 1.069 80 A CA 0.168 52.214 52.037 0.014 0.000 0.763 80 A CB 0.419 19.428 19.000 0.014 0.000 1.001 80 A HN 0.232 nan 8.150 nan 0.000 0.498 81 K N 2.209 122.644 120.400 0.058 0.000 2.447 81 K HA 0.286 4.610 4.320 0.007 0.000 0.281 81 K C -0.672 175.982 176.600 0.090 0.000 1.031 81 K CA -0.044 56.293 56.287 0.083 0.000 1.019 81 K CB 0.239 32.771 32.500 0.053 0.000 0.918 81 K HN 0.440 nan 8.250 nan 0.000 0.476 82 V N 5.112 125.110 119.914 0.141 0.000 2.406 82 V HA 0.020 4.144 4.120 0.007 0.000 0.272 82 V C 1.285 177.390 176.094 0.019 0.000 1.043 82 V CA -0.146 62.219 62.300 0.108 0.000 0.915 82 V CB 1.153 33.109 31.823 0.222 0.000 0.988 82 V HN 0.947 nan 8.190 nan 0.000 0.466 83 E N 4.598 124.794 120.200 -0.007 0.000 2.011 83 E HA 0.029 4.383 4.350 0.007 0.000 0.191 83 E C 0.317 176.876 176.600 -0.068 0.000 0.979 83 E CA 0.850 57.231 56.400 -0.031 0.000 0.822 83 E CB 0.382 30.069 29.700 -0.022 0.000 0.782 83 E HN 0.632 nan 8.360 nan 0.000 0.459 84 K N -0.004 120.352 120.400 -0.072 0.000 2.435 84 K HA 0.498 4.822 4.320 0.007 0.000 0.251 84 K C -1.170 175.350 176.600 -0.134 0.000 0.954 84 K CA -0.566 55.662 56.287 -0.098 0.000 0.820 84 K CB 2.284 34.743 32.500 -0.070 0.000 1.292 84 K HN 0.036 nan 8.250 nan 0.000 0.436 85 L N 1.296 122.402 121.223 -0.195 0.000 2.346 85 L HA 0.464 4.808 4.340 0.007 0.000 0.276 85 L C -0.662 176.067 176.870 -0.234 0.000 1.006 85 L CA -1.039 53.639 54.840 -0.270 0.000 0.817 85 L CB 1.869 43.612 42.059 -0.526 0.000 1.272 85 L HN 0.676 nan 8.230 nan 0.000 0.421 86 c N 5.171 123.628 118.600 -0.237 0.000 2.325 86 c HA 0.739 5.314 4.570 0.007 0.000 0.347 86 c C 0.165 174.035 174.090 -0.366 0.000 1.263 86 c CA -0.435 55.732 56.329 -0.270 0.000 1.806 86 c CB -0.102 42.238 42.510 -0.283 0.000 2.405 86 c HN 0.617 nan 8.230 nan 0.000 0.537 87 V N 4.808 124.515 119.914 -0.344 0.000 2.962 87 V HA 0.689 4.813 4.120 0.007 0.000 0.313 87 V C -0.785 175.115 176.094 -0.324 0.000 1.099 87 V CA -0.904 61.218 62.300 -0.295 0.000 0.971 87 V CB 1.656 33.397 31.823 -0.137 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.421 124.660 121.300 -0.101 0.000 2.311 88 W HA 0.334 4.997 4.660 0.004 0.000 0.310 88 W C 0.544 176.893 176.519 -0.283 0.000 1.274 88 W CA 0.011 57.284 57.345 -0.120 0.000 1.215 88 W CB 1.309 30.735 29.460 -0.055 0.000 1.227 88 W HN 1.029 nan 8.180 nan 0.000 0.523 89 N N 1.027 119.616 118.700 -0.184 0.000 2.230 89 N HA -0.138 4.606 4.740 0.007 0.000 0.202 89 N C 0.352 175.795 175.510 -0.111 0.000 1.119 89 N CA 0.054 52.704 53.050 -0.667 0.000 0.851 89 N CB -0.445 37.748 38.487 -0.490 0.000 0.990 89 N HN 0.256 nan 8.380 nan 0.000 0.497 90 N N 0.386 119.114 118.700 0.046 0.000 2.295 90 N HA 0.044 4.788 4.740 0.007 0.000 0.221 90 N C -0.603 174.963 175.510 0.093 0.000 1.129 90 N CA 0.013 53.111 53.050 0.081 0.000 0.836 90 N CB 0.267 38.792 38.487 0.062 0.000 1.040 90 N HN 0.008 nan 8.380 nan 0.000 0.494 91 K N -0.344 120.151 120.400 0.157 0.000 2.477 91 K HA 0.457 4.781 4.320 0.007 0.000 0.255 91 K C -0.979 175.774 176.600 0.255 0.000 0.952 91 K CA -0.412 55.972 56.287 0.162 0.000 0.826 91 K CB 1.993 34.575 32.500 0.137 0.000 1.331 91 K HN -0.093 nan 8.250 nan 0.000 0.437 92 T N 2.923 117.565 114.554 0.146 0.000 2.841 92 T HA 0.417 4.771 4.350 0.007 0.000 0.285 92 T C -2.417 172.313 174.700 0.050 0.000 0.991 92 T CA -1.313 60.841 62.100 0.089 0.000 0.966 92 T CB 1.625 70.517 68.868 0.040 0.000 0.962 92 T HN 0.269 nan 8.240 nan 0.000 0.438 93 P HA 0.147 nan 4.420 nan 0.000 0.269 93 P C -0.155 177.242 177.300 0.161 0.000 1.217 93 P CA -0.347 62.755 63.100 0.003 0.000 0.783 93 P CB 0.316 32.002 31.700 -0.024 0.000 0.898 94 H N -0.273 118.846 119.070 0.081 0.000 2.972 94 H HA 0.273 4.833 4.556 0.007 0.000 0.343 94 H C 0.395 175.875 175.328 0.253 0.000 1.054 94 H CA -0.104 56.051 56.048 0.179 0.000 1.412 94 H CB -0.180 29.698 29.762 0.193 0.000 1.385 94 H HN 0.402 nan 8.280 nan 0.000 0.600 95 A N 4.741 127.785 122.820 0.374 0.000 2.290 95 A HA 0.392 4.717 4.320 0.007 0.000 0.310 95 A C 0.313 178.092 177.584 0.324 0.000 1.202 95 A CA -0.711 51.538 52.037 0.353 0.000 0.837 95 A CB 0.101 19.326 19.000 0.375 0.000 1.139 95 A HN 0.694 nan 8.150 nan 0.000 0.509 96 I N 2.374 123.079 120.570 0.224 0.000 2.533 96 I HA 0.163 4.337 4.170 0.007 0.000 0.284 96 I C 1.296 177.447 176.117 0.057 0.000 1.109 96 I CA 0.225 61.562 61.300 0.062 0.000 1.412 96 I CB 1.382 39.405 38.000 0.039 0.000 1.396 96 I HN 0.789 nan 8.210 nan 0.000 0.543 97 A N 5.347 128.005 122.820 -0.270 0.000 2.055 97 A HA 0.722 5.046 4.320 0.007 0.000 0.205 97 A C 0.784 178.198 177.584 -0.283 0.000 1.235 97 A CA 0.673 52.420 52.037 -0.482 0.000 0.822 97 A CB 0.320 18.499 19.000 -1.367 0.000 0.903 97 A HN 0.765 nan 8.150 nan 0.000 0.473 98 A N -1.013 121.662 122.820 -0.242 0.000 2.612 98 A HA 0.678 5.002 4.320 0.007 0.000 0.293 98 A C -1.381 176.125 177.584 -0.130 0.000 1.075 98 A CA -0.250 51.693 52.037 -0.157 0.000 0.680 98 A CB 0.657 19.561 19.000 -0.161 0.000 1.279 98 A HN 0.624 nan 8.150 nan 0.000 0.411 99 I N 0.987 121.508 120.570 -0.081 0.000 2.647 99 I HA 0.695 4.870 4.170 0.007 0.000 0.295 99 I C -0.329 175.762 176.117 -0.043 0.000 1.078 99 I CA -0.356 60.907 61.300 -0.061 0.000 1.048 99 I CB 2.295 40.282 38.000 -0.022 0.000 1.239 99 I HN 0.905 nan 8.210 nan 0.000 0.421 100 S N 7.156 122.832 115.700 -0.040 0.000 2.526 100 S HA 0.719 5.193 4.470 0.007 0.000 0.293 100 S C -0.873 173.721 174.600 -0.010 0.000 1.092 100 S CA -0.879 57.306 58.200 -0.025 0.000 0.980 100 S CB 1.890 65.072 63.200 -0.031 0.000 1.048 100 S HN 0.606 nan 8.310 nan 0.000 0.483 101 M N 2.456 122.055 119.600 -0.000 0.000 2.253 101 M HA 0.747 5.231 4.480 0.007 0.000 0.314 101 M C -0.643 175.660 176.300 0.006 0.000 1.019 101 M CA -0.467 54.840 55.300 0.012 0.000 0.932 101 M CB 2.152 34.763 32.600 0.019 0.000 1.606 101 M HN 1.029 nan 8.290 nan 0.000 0.430 102 A N 3.316 126.141 122.820 0.008 0.000 2.589 102 A HA 0.816 5.140 4.320 0.007 0.000 0.296 102 A C -0.770 176.820 177.584 0.008 0.000 1.062 102 A CA -0.764 51.275 52.037 0.004 0.000 0.686 102 A CB 1.107 20.106 19.000 -0.002 0.000 1.282 102 A HN 1.014 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.744 4.740 0.007 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667