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 3e07_1_A DATA FIRST_RESID 5 DATA SEQUENCE DERFLcRSIR KLVYPKKXXX XXXXXXXXXX XDEYKQAIQI EEcEGADQPc DATA SEQUENCE DFAANFPQSY NPIcKQHYTQ QTLASIKSDG ELDVVQNSFK IPSCcKcALK DATA SEQUENCE TGLE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.278 176.300 -0.036 0.000 2.045 5 D CA 0.000 54.001 54.000 0.001 0.000 0.868 5 D CB 0.000 40.810 40.800 0.017 0.000 0.688 6 E N 0.838 120.993 120.200 -0.075 0.000 2.187 6 E HA 0.410 4.757 4.350 -0.005 0.000 0.268 6 E C -0.239 176.171 176.600 -0.317 0.000 0.896 6 E CA -0.911 55.371 56.400 -0.197 0.000 0.766 6 E CB 2.982 32.525 29.700 -0.261 0.000 1.142 6 E HN 0.315 nan 8.360 nan 0.000 0.408 7 R N 2.511 122.853 120.500 -0.264 0.000 2.615 7 R HA 0.390 4.727 4.340 -0.005 0.000 0.270 7 R C -1.075 174.959 176.300 -0.443 0.000 1.081 7 R CA -0.014 55.974 56.100 -0.187 0.000 1.154 7 R CB 0.533 30.835 30.300 0.003 0.000 1.063 7 R HN 0.387 nan 8.270 nan 0.000 0.519 8 F N 1.399 121.394 119.950 0.075 0.000 2.593 8 F HA 0.294 4.816 4.527 -0.009 0.000 0.320 8 F C 0.944 176.808 175.800 0.107 0.000 1.060 8 F CA -0.904 57.138 58.000 0.071 0.000 0.940 8 F CB 1.609 40.629 39.000 0.033 0.000 1.268 8 F HN 0.360 nan 8.300 nan 0.000 0.475 9 L N 0.575 121.984 121.223 0.311 0.000 2.362 9 L HA -0.013 4.324 4.340 -0.005 0.000 0.219 9 L C -0.159 176.804 176.870 0.155 0.000 1.134 9 L CA 0.829 55.822 54.840 0.254 0.000 0.807 9 L CB -0.292 41.921 42.059 0.256 0.000 0.927 9 L HN 0.435 nan 8.230 nan 0.000 0.447 10 c N -0.092 118.591 118.600 0.138 0.000 2.431 10 c HA 0.398 4.965 4.570 -0.005 0.000 0.321 10 c C 0.413 174.530 174.090 0.045 0.000 1.202 10 c CA -1.273 55.088 56.329 0.053 0.000 1.398 10 c CB 1.419 43.923 42.510 -0.009 0.000 2.047 10 c HN 0.252 nan 8.230 nan 0.000 0.465 11 R N 2.172 122.689 120.500 0.028 0.000 2.491 11 R HA 0.521 4.858 4.340 -0.005 0.000 0.283 11 R C 0.191 176.478 176.300 -0.023 0.000 1.072 11 R CA 0.347 56.459 56.100 0.020 0.000 1.048 11 R CB 0.862 31.172 30.300 0.017 0.000 0.983 11 R HN 0.946 nan 8.270 nan 0.000 0.450 12 S N 2.328 118.005 115.700 -0.039 0.000 2.607 12 S HA 0.538 5.004 4.470 -0.005 0.000 0.273 12 S C -0.711 173.857 174.600 -0.053 0.000 1.148 12 S CA -1.036 57.123 58.200 -0.067 0.000 0.833 12 S CB 1.639 64.768 63.200 -0.119 0.000 1.130 12 S HN 0.283 nan 8.310 nan 0.000 0.470 13 I N 1.828 122.368 120.570 -0.051 0.000 2.355 13 I HA 0.421 4.588 4.170 -0.005 0.000 0.288 13 I C 0.085 176.176 176.117 -0.042 0.000 0.999 13 I CA -0.507 60.772 61.300 -0.035 0.000 1.163 13 I CB 1.291 39.278 38.000 -0.021 0.000 1.316 13 I HN 0.637 nan 8.210 nan 0.000 0.454 14 R N 6.903 127.379 120.500 -0.040 0.000 2.234 14 R HA 0.409 4.745 4.340 -0.005 0.000 0.324 14 R C -0.027 176.259 176.300 -0.022 0.000 1.054 14 R CA -0.233 55.844 56.100 -0.039 0.000 0.912 14 R CB 1.489 31.764 30.300 -0.041 0.000 1.030 14 R HN 0.678 nan 8.270 nan 0.000 0.455 15 K N 2.369 122.757 120.400 -0.020 0.000 2.522 15 K HA 0.388 4.705 4.320 -0.005 0.000 0.275 15 K C -1.158 175.432 176.600 -0.017 0.000 1.006 15 K CA -0.854 55.427 56.287 -0.011 0.000 0.890 15 K CB 1.398 33.897 32.500 -0.003 0.000 1.475 15 K HN 0.304 nan 8.250 nan 0.000 0.441 16 L N 2.095 123.309 121.223 -0.015 0.000 2.289 16 L HA 0.475 4.812 4.340 -0.005 0.000 0.285 16 L C -0.777 176.069 176.870 -0.040 0.000 1.049 16 L CA -0.924 53.885 54.840 -0.051 0.000 0.804 16 L CB 1.711 43.734 42.059 -0.061 0.000 1.195 16 L HN 0.424 nan 8.230 nan 0.000 0.428 17 V N 2.954 122.811 119.914 -0.095 0.000 3.074 17 V HA 0.454 4.571 4.120 -0.005 0.000 0.314 17 V C -1.256 174.754 176.094 -0.140 0.000 1.117 17 V CA -0.804 61.479 62.300 -0.027 0.000 1.014 17 V CB 2.389 34.202 31.823 -0.016 0.000 1.057 17 V HN 0.405 nan 8.190 nan 0.000 0.438 18 Y N 1.365 121.638 120.300 -0.044 0.000 2.364 18 Y HA 0.566 5.113 4.550 -0.006 0.000 0.340 18 Y C -2.274 173.577 175.900 -0.082 0.000 0.975 18 Y CA -2.164 55.911 58.100 -0.041 0.000 1.089 18 Y CB 1.927 40.369 38.460 -0.030 0.000 1.192 18 Y HN 0.440 nan 8.280 nan 0.000 0.454 19 P HA 0.238 nan 4.420 nan 0.000 0.279 19 P C -1.464 175.854 177.300 0.030 0.000 1.239 19 P CA -0.759 62.322 63.100 -0.032 0.000 0.789 19 P CB 0.577 32.328 31.700 0.085 0.000 0.933 20 K N 1.515 121.901 120.400 -0.023 0.000 2.613 20 K HA 0.478 4.795 4.320 -0.005 0.000 0.248 20 K C -0.587 176.020 176.600 0.012 0.000 0.959 20 K CA -1.188 55.102 56.287 0.006 0.000 0.855 20 K CB 1.499 33.992 32.500 -0.013 0.000 1.143 20 K HN -0.002 nan 8.250 nan 0.000 0.437 37 E N 0.375 120.727 120.200 0.253 0.000 2.437 37 E HA 0.200 4.546 4.350 -0.005 0.000 0.195 37 E C -0.673 175.979 176.600 0.088 0.000 1.029 37 E CA -0.651 55.824 56.400 0.125 0.000 0.948 37 E CB -0.338 29.384 29.700 0.037 0.000 1.082 37 E HN 0.310 nan 8.360 nan 0.000 0.456 38 Y N 1.859 122.181 120.300 0.037 0.000 2.313 38 Y HA 0.260 4.807 4.550 -0.006 0.000 0.332 38 Y C 0.548 176.484 175.900 0.060 0.000 1.071 38 Y CA -1.082 57.046 58.100 0.047 0.000 1.169 38 Y CB 0.886 39.365 38.460 0.032 0.000 1.192 38 Y HN -0.120 nan 8.280 nan 0.000 0.487 39 K N 2.584 123.096 120.400 0.186 0.000 2.095 39 K HA 0.195 4.512 4.320 -0.005 0.000 0.252 39 K C -0.486 176.192 176.600 0.130 0.000 0.977 39 K CA -0.887 55.510 56.287 0.183 0.000 0.900 39 K CB 1.105 33.774 32.500 0.281 0.000 1.060 39 K HN 0.652 nan 8.250 nan 0.000 0.449 40 Q N 0.852 120.703 119.800 0.085 0.000 2.288 40 Q HA 0.382 4.719 4.340 -0.005 0.000 0.258 40 Q C -1.234 174.682 176.000 -0.140 0.000 0.957 40 Q CA -0.264 55.543 55.803 0.007 0.000 0.919 40 Q CB 0.961 29.719 28.738 0.034 0.000 1.185 40 Q HN 0.634 nan 8.270 nan 0.000 0.408 41 A N 5.558 128.232 122.820 -0.244 0.000 2.342 41 A HA 0.598 4.915 4.320 -0.005 0.000 0.323 41 A C -0.742 176.705 177.584 -0.228 0.000 1.125 41 A CA -0.735 51.012 52.037 -0.483 0.000 0.785 41 A CB 0.863 19.481 19.000 -0.637 0.000 1.221 41 A HN 0.824 nan 8.150 nan 0.000 0.463 42 I N 2.005 122.464 120.570 -0.186 0.000 2.321 42 I HA 0.179 4.346 4.170 -0.005 0.000 0.291 42 I C 0.285 176.366 176.117 -0.060 0.000 0.998 42 I CA -0.198 61.061 61.300 -0.070 0.000 1.227 42 I CB 1.581 39.581 38.000 -0.001 0.000 1.368 42 I HN 0.690 nan 8.210 nan 0.000 0.466 43 Q N 6.798 126.577 119.800 -0.036 0.000 2.293 43 Q HA 0.431 4.768 4.340 -0.005 0.000 0.263 43 Q C -0.518 175.475 176.000 -0.011 0.000 1.002 43 Q CA 0.037 55.824 55.803 -0.028 0.000 0.910 43 Q CB 1.225 29.950 28.738 -0.022 0.000 1.185 43 Q HN 0.568 nan 8.270 nan 0.000 0.401 44 I N -0.967 119.594 120.570 -0.015 0.000 3.002 44 I HA 0.640 4.807 4.170 -0.005 0.000 0.310 44 I C -1.038 175.061 176.117 -0.030 0.000 1.087 44 I CA -1.025 60.270 61.300 -0.009 0.000 1.017 44 I CB 2.461 40.466 38.000 0.008 0.000 1.226 44 I HN 0.465 nan 8.210 nan 0.000 0.443 45 E N 3.073 123.245 120.200 -0.046 0.000 2.220 45 E HA 0.377 4.723 4.350 -0.005 0.000 0.256 45 E C -1.381 175.163 176.600 -0.093 0.000 0.881 45 E CA -0.478 55.877 56.400 -0.076 0.000 0.766 45 E CB 1.516 31.154 29.700 -0.103 0.000 1.187 45 E HN 0.704 nan 8.360 nan 0.000 0.419 46 E N 2.504 122.658 120.200 -0.076 0.000 2.214 46 E HA 0.305 4.652 4.350 -0.005 0.000 0.274 46 E C -0.737 175.812 176.600 -0.086 0.000 0.977 46 E CA -0.884 55.469 56.400 -0.078 0.000 0.827 46 E CB 1.682 31.359 29.700 -0.038 0.000 1.130 46 E HN 0.485 nan 8.360 nan 0.000 0.394 47 c N 2.280 120.822 118.600 -0.096 0.000 2.644 47 c HA 0.008 4.575 4.570 -0.005 0.000 0.417 47 c C 1.891 175.951 174.090 -0.050 0.000 1.304 47 c CA 0.021 56.299 56.329 -0.084 0.000 2.035 47 c CB 0.101 42.558 42.510 -0.088 0.000 2.673 47 c HN 0.909 nan 8.230 nan 0.000 0.602 48 E N 0.852 121.028 120.200 -0.040 0.000 2.158 48 E HA 0.062 4.409 4.350 -0.005 0.000 0.191 48 E C 1.106 177.694 176.600 -0.019 0.000 0.982 48 E CA 0.980 57.366 56.400 -0.024 0.000 0.823 48 E CB 0.075 29.766 29.700 -0.016 0.000 0.766 48 E HN 0.879 nan 8.360 nan 0.000 0.468 49 G N -0.178 108.609 108.800 -0.023 0.000 3.948 49 G HA2 0.564 4.521 3.960 -0.005 0.000 0.300 49 G HA3 0.564 4.521 3.960 -0.005 0.000 0.300 49 G C -0.653 174.235 174.900 -0.021 0.000 1.318 49 G CA -0.084 45.006 45.100 -0.017 0.000 0.768 49 G HN 0.308 nan 8.290 nan 0.000 0.504 50 A N 1.031 123.837 122.820 -0.023 0.000 2.483 50 A HA 0.529 4.846 4.320 -0.005 0.000 0.238 50 A C 1.175 178.754 177.584 -0.010 0.000 1.070 50 A CA 0.775 52.796 52.037 -0.026 0.000 0.770 50 A CB 0.217 19.204 19.000 -0.023 0.000 1.008 50 A HN 0.762 nan 8.150 nan 0.000 0.497 51 D N -1.278 119.116 120.400 -0.010 0.000 2.792 51 D HA -0.115 4.522 4.640 -0.005 0.000 0.192 51 D C 0.063 176.362 176.300 -0.001 0.000 1.007 51 D CA 1.677 55.677 54.000 0.000 0.000 1.020 51 D CB -0.733 40.073 40.800 0.010 0.000 1.089 51 D HN 0.699 nan 8.370 nan 0.000 0.438 52 Q N 0.471 120.268 119.800 -0.006 0.000 2.221 52 Q HA 0.409 4.745 4.340 -0.005 0.000 0.242 52 Q C -2.091 173.907 176.000 -0.005 0.000 0.940 52 Q CA -1.299 54.502 55.803 -0.004 0.000 0.896 52 Q CB 0.619 29.352 28.738 -0.007 0.000 1.226 52 Q HN 0.163 nan 8.270 nan 0.000 0.463 53 P HA 0.051 nan 4.420 nan 0.000 0.269 53 P C -0.346 176.960 177.300 0.009 0.000 1.209 53 P CA -0.064 63.041 63.100 0.009 0.000 0.776 53 P CB 0.533 32.244 31.700 0.018 0.000 0.876 54 c N 2.047 120.662 118.600 0.024 0.000 2.649 54 c HA 0.197 4.764 4.570 -0.005 0.000 0.377 54 c C 0.922 175.048 174.090 0.060 0.000 1.321 54 c CA -0.329 56.030 56.329 0.050 0.000 2.368 54 c CB -0.693 41.861 42.510 0.074 0.000 2.597 54 c HN 0.555 nan 8.230 nan 0.000 0.678 55 D N -0.577 119.850 120.400 0.044 0.000 2.357 55 D HA 0.259 4.896 4.640 -0.005 0.000 0.242 55 D C 0.400 176.721 176.300 0.035 0.000 1.153 55 D CA -0.080 53.841 54.000 -0.132 0.000 0.918 55 D CB 0.048 40.670 40.800 -0.296 0.000 1.181 55 D HN 0.643 nan 8.370 nan 0.000 0.435 56 F N -0.954 119.041 119.950 0.076 0.000 3.093 56 F HA -0.297 4.238 4.527 0.013 0.000 0.287 56 F C 1.623 177.491 175.800 0.113 0.000 0.882 56 F CA 0.322 58.346 58.000 0.040 0.000 1.063 56 F CB -1.819 37.169 39.000 -0.020 0.000 1.097 56 F HN 0.435 nan 8.300 nan 0.000 0.604 57 A N 0.023 123.020 122.820 0.295 0.000 2.070 57 A HA 0.141 4.458 4.320 -0.005 0.000 0.220 57 A C 2.241 180.023 177.584 0.329 0.000 1.159 57 A CA 1.460 53.746 52.037 0.415 0.000 0.656 57 A CB -0.558 18.577 19.000 0.225 0.000 0.800 57 A HN 0.764 nan 8.150 nan 0.000 0.453 58 A N 0.083 123.004 122.820 0.169 0.000 2.119 58 A HA -0.083 4.233 4.320 -0.005 0.000 0.217 58 A C 1.494 179.100 177.584 0.038 0.000 1.153 58 A CA 1.385 53.485 52.037 0.105 0.000 0.692 58 A CB -0.465 18.578 19.000 0.072 0.000 0.799 58 A HN 0.515 nan 8.150 nan 0.000 0.458 59 N N -0.969 117.679 118.700 -0.086 0.000 2.461 59 N HA 0.164 4.901 4.740 -0.005 0.000 0.188 59 N C -0.660 174.588 175.510 -0.437 0.000 1.134 59 N CA 0.364 53.235 53.050 -0.299 0.000 0.878 59 N CB -0.121 38.094 38.487 -0.453 0.000 0.972 59 N HN 0.432 nan 8.380 nan 0.000 0.456 60 F N 0.294 120.292 119.950 0.079 0.000 2.470 60 F HA 0.449 4.969 4.527 -0.012 0.000 0.329 60 F C -1.792 174.095 175.800 0.144 0.000 1.072 60 F CA -2.902 55.152 58.000 0.090 0.000 0.989 60 F CB 0.459 39.499 39.000 0.067 0.000 1.193 60 F HN -0.257 nan 8.300 nan 0.000 0.481 61 P HA -0.054 nan 4.420 nan 0.000 0.261 61 P C 0.387 177.845 177.300 0.262 0.000 1.173 61 P CA 0.313 63.595 63.100 0.303 0.000 0.760 61 P CB 0.464 32.385 31.700 0.368 0.000 0.783 62 Q N 2.420 122.304 119.800 0.140 0.000 2.443 62 Q HA -0.170 4.166 4.340 -0.005 0.000 0.213 62 Q C 1.534 177.562 176.000 0.047 0.000 0.982 62 Q CA 1.529 57.392 55.803 0.100 0.000 0.894 62 Q CB -0.094 28.681 28.738 0.062 0.000 0.947 62 Q HN 0.588 nan 8.270 nan 0.000 0.480 63 S N -1.410 114.268 115.700 -0.036 0.000 2.489 63 S HA -0.048 4.419 4.470 -0.005 0.000 0.228 63 S C 0.279 174.776 174.600 -0.172 0.000 0.995 63 S CA -0.156 57.957 58.200 -0.146 0.000 0.934 63 S CB -0.118 62.924 63.200 -0.262 0.000 0.771 63 S HN 0.293 nan 8.310 nan 0.000 0.522 64 Y N 1.918 122.241 120.300 0.038 0.000 2.316 64 Y HA 0.415 4.960 4.550 -0.009 0.000 0.324 64 Y C 0.835 176.742 175.900 0.012 0.000 1.267 64 Y CA -0.786 57.323 58.100 0.016 0.000 1.311 64 Y CB 0.629 39.091 38.460 0.004 0.000 1.267 64 Y HN 0.160 nan 8.280 nan 0.000 0.516 65 N N 2.723 121.531 118.700 0.180 0.000 2.696 65 N HA 0.310 5.047 4.740 -0.005 0.000 0.246 65 N C -3.029 172.500 175.510 0.032 0.000 1.057 65 N CA -1.943 51.160 53.050 0.088 0.000 0.867 65 N CB 0.918 39.441 38.487 0.060 0.000 1.141 65 N HN 0.216 nan 8.380 nan 0.000 0.517 66 P HA 0.159 nan 4.420 nan 0.000 0.274 66 P C -0.659 176.613 177.300 -0.048 0.000 1.291 66 P CA 0.055 63.089 63.100 -0.110 0.000 0.815 66 P CB 0.111 31.703 31.700 -0.180 0.000 0.897 67 I N -0.079 120.459 120.570 -0.052 0.000 2.646 67 I HA 0.540 4.707 4.170 -0.005 0.000 0.299 67 I C -0.607 175.481 176.117 -0.049 0.000 1.036 67 I CA -1.275 60.007 61.300 -0.031 0.000 1.074 67 I CB 1.747 39.739 38.000 -0.013 0.000 1.258 67 I HN 0.082 nan 8.210 nan 0.000 0.430 68 c N 4.323 122.898 118.600 -0.042 0.000 2.629 68 c HA 0.282 4.849 4.570 -0.005 0.000 0.410 68 c C 0.538 174.582 174.090 -0.077 0.000 1.339 68 c CA -0.100 56.191 56.329 -0.064 0.000 1.810 68 c CB -0.787 41.693 42.510 -0.050 0.000 2.549 68 c HN 0.675 nan 8.230 nan 0.000 0.589 69 K N 2.199 122.522 120.400 -0.128 0.000 2.292 69 K HA 0.363 4.680 4.320 -0.005 0.000 0.257 69 K C -0.538 175.925 176.600 -0.228 0.000 0.940 69 K CA -0.480 55.730 56.287 -0.128 0.000 0.811 69 K CB 1.371 33.818 32.500 -0.088 0.000 1.120 69 K HN 0.613 nan 8.250 nan 0.000 0.428 70 Q N 2.726 122.437 119.800 -0.148 0.000 2.279 70 Q HA 0.143 4.480 4.340 -0.005 0.000 0.256 70 Q C -1.227 174.635 176.000 -0.229 0.000 0.937 70 Q CA 0.342 55.989 55.803 -0.260 0.000 0.933 70 Q CB 0.548 29.131 28.738 -0.258 0.000 1.189 70 Q HN 0.542 nan 8.270 nan 0.000 0.417 71 H N 2.597 121.431 119.070 -0.395 0.000 2.533 71 H HA 0.486 5.041 4.556 -0.003 0.000 0.343 71 H C -1.032 174.022 175.328 -0.456 0.000 1.160 71 H CA -0.855 55.023 56.048 -0.282 0.000 1.218 71 H CB 1.230 30.916 29.762 -0.128 0.000 1.566 71 H HN 0.611 nan 8.280 nan 0.000 0.522 72 Y N -0.294 120.068 120.300 0.104 0.000 2.581 72 Y HA 0.331 4.878 4.550 -0.005 0.000 0.345 72 Y C 0.235 176.149 175.900 0.023 0.000 1.036 72 Y CA -0.919 57.217 58.100 0.059 0.000 1.042 72 Y CB 2.238 40.729 38.460 0.051 0.000 1.289 72 Y HN 0.629 nan 8.280 nan 0.000 0.471 73 T N -1.030 113.643 114.554 0.199 0.000 2.926 73 T HA 0.826 5.173 4.350 -0.005 0.000 0.289 73 T C -1.126 173.627 174.700 0.088 0.000 1.054 73 T CA -0.892 61.267 62.100 0.099 0.000 1.015 73 T CB 2.371 71.278 68.868 0.064 0.000 1.167 73 T HN 0.727 nan 8.240 nan 0.000 0.526 74 Q N -0.326 119.487 119.800 0.022 0.000 2.578 74 Q HA 0.357 4.693 4.340 -0.005 0.000 0.284 74 Q C -1.261 174.693 176.000 -0.078 0.000 0.960 74 Q CA -1.119 54.662 55.803 -0.037 0.000 0.809 74 Q CB 1.546 30.252 28.738 -0.053 0.000 1.462 74 Q HN 0.793 nan 8.270 nan 0.000 0.392 75 Q N 0.992 120.701 119.800 -0.152 0.000 2.263 75 Q HA 0.112 4.449 4.340 -0.005 0.000 0.289 75 Q C -1.027 174.914 176.000 -0.099 0.000 1.061 75 Q CA 0.899 56.620 55.803 -0.136 0.000 0.927 75 Q CB 0.506 29.122 28.738 -0.203 0.000 1.154 75 Q HN 0.610 nan 8.270 nan 0.000 0.378 76 T N 6.038 120.552 114.554 -0.067 0.000 2.864 76 T HA 0.418 4.765 4.350 -0.005 0.000 0.310 76 T C -0.473 174.201 174.700 -0.043 0.000 1.040 76 T CA -0.536 61.533 62.100 -0.051 0.000 0.977 76 T CB 0.351 69.196 68.868 -0.038 0.000 0.976 76 T HN 0.487 nan 8.240 nan 0.000 0.459 77 L N 2.905 124.102 121.223 -0.043 0.000 2.282 77 L HA 0.819 5.156 4.340 -0.005 0.000 0.288 77 L C 0.258 177.111 176.870 -0.028 0.000 1.033 77 L CA -0.867 53.952 54.840 -0.034 0.000 0.807 77 L CB 1.203 43.240 42.059 -0.036 0.000 1.209 77 L HN 0.658 nan 8.230 nan 0.000 0.423 78 A N 2.482 125.289 122.820 -0.023 0.000 2.374 78 A HA 0.793 5.110 4.320 -0.005 0.000 0.317 78 A C -0.683 176.892 177.584 -0.016 0.000 1.094 78 A CA -0.504 51.522 52.037 -0.019 0.000 0.765 78 A CB 2.028 21.017 19.000 -0.017 0.000 1.268 78 A HN 0.521 nan 8.150 nan 0.000 0.438 79 S N 1.438 117.129 115.700 -0.014 0.000 2.619 79 S HA 0.623 5.090 4.470 -0.005 0.000 0.280 79 S C -1.145 173.449 174.600 -0.010 0.000 1.150 79 S CA -0.471 57.722 58.200 -0.012 0.000 0.978 79 S CB 0.393 63.586 63.200 -0.012 0.000 1.041 79 S HN 0.547 nan 8.310 nan 0.000 0.485 80 I N 5.352 125.917 120.570 -0.009 0.000 2.312 80 I HA 0.361 4.528 4.170 -0.005 0.000 0.290 80 I C 0.495 176.608 176.117 -0.007 0.000 1.008 80 I CA -0.975 60.320 61.300 -0.008 0.000 1.226 80 I CB 1.124 39.120 38.000 -0.007 0.000 1.371 80 I HN 0.446 nan 8.210 nan 0.000 0.468 81 K N 3.112 123.508 120.400 -0.007 0.000 2.159 81 K HA 0.066 4.383 4.320 -0.005 0.000 0.242 81 K C 1.370 177.967 176.600 -0.005 0.000 1.043 81 K CA 0.109 56.392 56.287 -0.006 0.000 0.856 81 K CB 0.401 32.898 32.500 -0.006 0.000 1.072 81 K HN 0.686 nan 8.250 nan 0.000 0.514 82 S N -0.204 115.493 115.700 -0.005 0.000 2.489 82 S HA -0.104 4.363 4.470 -0.005 0.000 0.228 82 S C 0.894 175.492 174.600 -0.004 0.000 0.995 82 S CA 1.033 59.231 58.200 -0.004 0.000 0.934 82 S CB -0.116 63.081 63.200 -0.004 0.000 0.771 82 S HN 0.636 nan 8.310 nan 0.000 0.522 83 D N 0.081 120.478 120.400 -0.004 0.000 2.340 83 D HA 0.238 4.875 4.640 -0.005 0.000 0.217 83 D C 1.359 177.657 176.300 -0.004 0.000 1.081 83 D CA 0.593 54.590 54.000 -0.004 0.000 0.842 83 D CB -0.208 40.590 40.800 -0.004 0.000 0.934 83 D HN 0.556 nan 8.370 nan 0.000 0.511 84 G N 0.758 109.556 108.800 -0.005 0.000 2.194 84 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.236 84 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.236 84 G C 0.037 174.934 174.900 -0.005 0.000 0.987 84 G CA 0.071 45.168 45.100 -0.005 0.000 0.635 84 G HN 0.483 nan 8.290 nan 0.000 0.520 85 E N 0.531 120.727 120.200 -0.006 0.000 2.366 85 E HA 0.371 4.717 4.350 -0.005 0.000 0.266 85 E C -0.117 176.479 176.600 -0.007 0.000 1.015 85 E CA -0.609 55.787 56.400 -0.006 0.000 0.906 85 E CB 0.466 30.163 29.700 -0.006 0.000 0.979 85 E HN 0.332 nan 8.360 nan 0.000 0.443 86 L N 5.088 126.306 121.223 -0.008 0.000 2.292 86 L HA 0.272 4.608 4.340 -0.005 0.000 0.284 86 L C -0.709 176.155 176.870 -0.010 0.000 1.065 86 L CA -0.002 54.832 54.840 -0.009 0.000 0.806 86 L CB 1.368 43.422 42.059 -0.010 0.000 1.175 86 L HN 0.376 nan 8.230 nan 0.000 0.431 87 D N 4.017 124.410 120.400 -0.012 0.000 2.440 87 D HA 0.404 5.041 4.640 -0.005 0.000 0.239 87 D C -1.261 175.030 176.300 -0.016 0.000 1.084 87 D CA -0.151 53.842 54.000 -0.013 0.000 0.843 87 D CB 1.490 42.283 40.800 -0.012 0.000 1.097 87 D HN 0.293 nan 8.370 nan 0.000 0.531 88 V N 3.389 123.293 119.914 -0.017 0.000 2.483 88 V HA 0.547 4.664 4.120 -0.005 0.000 0.295 88 V C 0.095 176.175 176.094 -0.024 0.000 1.035 88 V CA -0.863 61.424 62.300 -0.021 0.000 0.896 88 V CB 1.899 33.709 31.823 -0.021 0.000 0.986 88 V HN 0.356 nan 8.190 nan 0.000 0.447 89 V N 4.486 124.382 119.914 -0.029 0.000 2.483 89 V HA 0.454 4.571 4.120 -0.005 0.000 0.297 89 V C -0.302 175.765 176.094 -0.046 0.000 1.027 89 V CA -0.350 61.929 62.300 -0.035 0.000 0.855 89 V CB 1.608 33.411 31.823 -0.033 0.000 0.995 89 V HN 0.980 nan 8.190 nan 0.000 0.424 90 Q N 3.568 123.339 119.800 -0.050 0.000 3.075 90 Q HA 0.236 4.573 4.340 -0.005 0.000 0.318 90 Q C 0.113 176.070 176.000 -0.072 0.000 0.907 90 Q CA -0.261 55.504 55.803 -0.065 0.000 0.882 90 Q CB 0.629 29.334 28.738 -0.056 0.000 1.386 90 Q HN 0.868 nan 8.270 nan 0.000 0.408 91 N N -1.312 117.342 118.700 -0.077 0.000 2.279 91 N HA 0.042 4.779 4.740 -0.005 0.000 0.226 91 N C -0.043 175.407 175.510 -0.099 0.000 1.126 91 N CA -0.094 52.913 53.050 -0.070 0.000 0.846 91 N CB 0.886 39.344 38.487 -0.048 0.000 1.050 91 N HN 0.046 nan 8.380 nan 0.000 0.502 92 S N -0.208 115.389 115.700 -0.171 0.000 2.647 92 S HA 0.648 5.114 4.470 -0.005 0.000 0.284 92 S C -0.458 173.988 174.600 -0.257 0.000 1.134 92 S CA -0.867 57.145 58.200 -0.313 0.000 1.027 92 S CB 0.143 63.014 63.200 -0.549 0.000 1.180 92 S HN 0.220 nan 8.310 nan 0.000 0.521 93 F N 0.673 120.614 119.950 -0.015 0.000 2.371 93 F HA 0.652 5.175 4.527 -0.006 0.000 0.329 93 F C 0.189 175.974 175.800 -0.026 0.000 1.107 93 F CA -1.126 56.860 58.000 -0.024 0.000 1.137 93 F CB 0.083 39.079 39.000 -0.007 0.000 1.214 93 F HN 0.278 nan 8.300 nan 0.000 0.536 94 K N 2.124 122.635 120.400 0.185 0.000 2.218 94 K HA 0.503 4.820 4.320 -0.005 0.000 0.276 94 K C -0.869 175.914 176.600 0.304 0.000 1.022 94 K CA -0.305 56.041 56.287 0.097 0.000 0.946 94 K CB 1.065 33.406 32.500 -0.265 0.000 1.000 94 K HN 0.630 nan 8.250 nan 0.000 0.468 95 I N 5.229 126.004 120.570 0.341 0.000 2.359 95 I HA 0.202 4.368 4.170 -0.005 0.000 0.284 95 I C -2.268 174.042 176.117 0.323 0.000 1.018 95 I CA -2.660 58.836 61.300 0.326 0.000 1.173 95 I CB 1.552 39.698 38.000 0.244 0.000 1.326 95 I HN 0.263 nan 8.210 nan 0.000 0.462 96 P HA -0.027 nan 4.420 nan 0.000 0.260 96 P C 0.323 177.605 177.300 -0.030 0.000 1.185 96 P CA 0.405 63.496 63.100 -0.014 0.000 0.763 96 P CB 0.579 32.274 31.700 -0.008 0.000 0.776 97 S N 1.467 117.118 115.700 -0.081 0.000 2.593 97 S HA 0.202 4.669 4.470 -0.005 0.000 0.235 97 S C 0.334 174.897 174.600 -0.061 0.000 1.059 97 S CA -0.120 58.060 58.200 -0.033 0.000 0.953 97 S CB 0.058 63.270 63.200 0.021 0.000 0.897 97 S HN 0.519 nan 8.310 nan 0.000 0.507 98 C N 1.113 120.355 119.300 -0.098 0.000 3.046 98 C HA 0.693 5.150 4.460 -0.005 0.000 0.388 98 C C -1.131 173.720 174.990 -0.231 0.000 1.041 98 C CA -0.830 58.113 59.018 -0.125 0.000 1.241 98 C CB 0.660 28.386 27.740 -0.024 0.000 1.638 98 C HN 0.638 nan 8.230 nan 0.000 0.539 99 c N 7.335 125.787 118.600 -0.247 0.000 2.281 99 c HA 0.855 5.421 4.570 -0.005 0.000 0.323 99 c C -0.377 173.553 174.090 -0.266 0.000 1.270 99 c CA -0.173 55.996 56.329 -0.266 0.000 1.559 99 c CB -0.575 41.820 42.510 -0.192 0.000 2.239 99 c HN 0.995 nan 8.230 nan 0.000 0.488 100 K N 3.914 124.114 120.400 -0.335 0.000 2.480 100 K HA 0.633 4.950 4.320 -0.005 0.000 0.258 100 K C -1.042 175.449 176.600 -0.183 0.000 0.990 100 K CA -0.597 55.553 56.287 -0.229 0.000 0.857 100 K CB 0.831 33.196 32.500 -0.225 0.000 1.384 100 K HN 0.469 nan 8.250 nan 0.000 0.446 101 c N 1.736 120.276 118.600 -0.101 0.000 2.566 101 c HA 0.657 5.224 4.570 -0.005 0.000 0.393 101 c C 0.084 174.094 174.090 -0.134 0.000 1.309 101 c CA -0.028 56.239 56.329 -0.104 0.000 1.801 101 c CB -1.271 41.193 42.510 -0.076 0.000 2.493 101 c HN 0.696 nan 8.230 nan 0.000 0.575 102 A N 7.186 129.931 122.820 -0.125 0.000 2.287 102 A HA 0.659 4.976 4.320 -0.005 0.000 0.317 102 A C -0.567 176.933 177.584 -0.140 0.000 1.220 102 A CA -0.501 51.474 52.037 -0.104 0.000 0.835 102 A CB 0.481 19.459 19.000 -0.036 0.000 1.180 102 A HN 0.922 nan 8.150 nan 0.000 0.500 103 L N 4.030 125.136 121.223 -0.195 0.000 2.312 103 L HA 0.223 4.560 4.340 -0.005 0.000 0.287 103 L C -0.027 176.842 176.870 -0.001 0.000 1.091 103 L CA -0.642 54.070 54.840 -0.214 0.000 0.846 103 L CB 0.328 42.066 42.059 -0.534 0.000 1.219 103 L HN 0.518 nan 8.230 nan 0.000 0.439 104 K N 2.493 122.927 120.400 0.057 0.000 2.378 104 K HA 0.150 4.466 4.320 -0.005 0.000 0.288 104 K C 0.269 176.981 176.600 0.186 0.000 1.057 104 K CA -0.078 56.267 56.287 0.095 0.000 0.971 104 K CB 0.471 33.006 32.500 0.058 0.000 0.975 104 K HN 0.390 nan 8.250 nan 0.000 0.475 105 T N 1.929 116.590 114.554 0.178 0.000 2.916 105 T HA 0.115 4.462 4.350 -0.005 0.000 0.303 105 T C 0.919 175.623 174.700 0.006 0.000 1.025 105 T CA 0.013 62.189 62.100 0.127 0.000 1.142 105 T CB 0.664 69.596 68.868 0.107 0.000 0.947 105 T HN 0.634 nan 8.240 nan 0.000 0.544 106 G N 1.904 110.645 108.800 -0.100 0.000 2.664 106 G HA2 0.379 4.336 3.960 -0.005 0.000 0.242 106 G HA3 0.379 4.336 3.960 -0.005 0.000 0.242 106 G C -0.199 174.671 174.900 -0.051 0.000 1.225 106 G CA -0.632 44.420 45.100 -0.080 0.000 0.849 106 G HN 0.635 nan 8.290 nan 0.000 0.581 107 L N 0.714 121.917 121.223 -0.032 0.000 2.436 107 L HA 0.561 4.898 4.340 -0.005 0.000 0.265 107 L C 0.605 177.459 176.870 -0.028 0.000 1.168 107 L CA 0.193 55.021 54.840 -0.021 0.000 0.815 107 L CB 0.780 42.831 42.059 -0.012 0.000 1.109 107 L HN 0.928 nan 8.230 nan 0.000 0.462 108 E N 0.000 120.188 120.200 -0.020 0.000 2.725 108 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 108 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 108 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440