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 1trr_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 Q N 0.486 120.261 119.800 -0.041 0.000 2.824 3 Q HA 0.437 4.984 4.340 0.345 0.000 0.371 3 Q C 0.050 176.016 176.000 -0.056 0.000 1.071 3 Q CA -0.259 55.520 55.803 -0.040 0.000 1.064 3 Q CB 0.806 29.525 28.738 -0.032 0.000 1.332 3 Q HN 0.544 nan 8.270 nan 0.000 0.445 4 Q N 0.549 120.312 119.800 -0.062 0.000 2.464 4 Q HA -0.171 4.376 4.340 0.345 0.000 0.304 4 Q C -0.788 175.129 176.000 -0.139 0.000 1.401 4 Q CA 0.688 56.443 55.803 -0.081 0.000 0.806 4 Q CB -2.004 26.695 28.738 -0.064 0.000 1.134 4 Q HN 0.612 nan 8.270 nan 0.000 0.411 5 S N -0.015 115.588 115.700 -0.163 0.000 3.899 5 S HA 0.008 4.685 4.470 0.345 0.000 0.465 5 S C -1.151 173.115 174.600 -0.556 0.000 0.974 5 S CA -0.019 57.999 58.200 -0.303 0.000 1.596 5 S CB 0.343 63.394 63.200 -0.250 0.000 0.943 5 S HN 0.508 nan 8.310 nan 0.000 0.575 6 P HA 0.226 nan 4.420 nan 0.000 0.251 6 P C 0.149 177.126 177.300 -0.538 0.000 1.198 6 P CA 0.035 62.852 63.100 -0.473 0.000 0.847 6 P CB -0.165 31.415 31.700 -0.201 0.000 1.082 7 Y N -1.191 119.098 120.300 -0.018 0.000 4.899 7 Y HA -0.245 4.511 4.550 0.343 0.000 0.241 7 Y C 0.548 176.437 175.900 -0.018 0.000 0.976 7 Y CA 0.222 58.309 58.100 -0.022 0.000 1.952 7 Y CB -3.409 35.039 38.460 -0.020 0.000 1.496 7 Y HN 0.112 nan 8.280 nan 0.000 0.545 8 S N 0.561 116.267 115.700 0.011 0.000 2.507 8 S HA 0.494 5.171 4.470 0.345 0.000 0.299 8 S C 1.501 176.112 174.600 0.018 0.000 1.214 8 S CA -0.055 58.151 58.200 0.009 0.000 1.137 8 S CB 1.443 64.626 63.200 -0.027 0.000 1.009 8 S HN 0.643 nan 8.310 nan 0.000 0.512 9 A N 4.968 127.805 122.820 0.028 0.000 1.971 9 A HA -0.028 4.499 4.320 0.345 0.000 0.222 9 A C 2.420 180.012 177.584 0.014 0.000 1.182 9 A CA 2.124 54.172 52.037 0.019 0.000 0.649 9 A CB -1.698 17.313 19.000 0.018 0.000 0.818 9 A HN 1.583 nan 8.150 nan 0.000 0.458 10 A N -1.507 121.320 122.820 0.012 0.000 2.182 10 A HA -0.271 4.256 4.320 0.345 0.000 0.235 10 A C 1.815 179.407 177.584 0.014 0.000 1.757 10 A CA 2.886 54.929 52.037 0.009 0.000 0.923 10 A CB -0.456 18.545 19.000 0.001 0.000 0.784 10 A HN 0.762 nan 8.150 nan 0.000 0.514 11 M N -1.092 118.515 119.600 0.012 0.000 2.596 11 M HA 0.517 5.204 4.480 0.345 0.000 0.364 11 M C 1.293 177.613 176.300 0.033 0.000 1.158 11 M CA -0.035 55.279 55.300 0.023 0.000 0.940 11 M CB -0.570 32.042 32.600 0.020 0.000 1.388 11 M HN 0.508 nan 8.290 nan 0.000 0.522 12 A N -0.290 122.545 122.820 0.024 0.000 2.259 12 A HA -0.076 4.451 4.320 0.345 0.000 0.212 12 A C 1.764 179.389 177.584 0.069 0.000 1.178 12 A CA 1.376 53.430 52.037 0.028 0.000 0.734 12 A CB -0.434 18.565 19.000 -0.001 0.000 0.774 12 A HN 0.559 nan 8.150 nan 0.000 0.481 13 E N -0.914 119.334 120.200 0.080 0.000 2.086 13 E HA -0.121 4.436 4.350 0.345 0.000 0.190 13 E C 2.158 178.860 176.600 0.170 0.000 0.975 13 E CA 1.020 57.503 56.400 0.139 0.000 0.813 13 E CB -0.202 29.556 29.700 0.096 0.000 0.768 13 E HN 0.756 nan 8.360 nan 0.000 0.457 14 Q N 0.986 120.853 119.800 0.111 0.000 1.993 14 Q HA -0.164 4.383 4.340 0.345 0.000 0.202 14 Q C 2.098 178.170 176.000 0.119 0.000 0.984 14 Q CA 1.389 57.249 55.803 0.095 0.000 0.837 14 Q CB 0.016 28.791 28.738 0.062 0.000 0.902 14 Q HN 0.116 nan 8.270 nan 0.000 0.423 15 R N -0.577 119.995 120.500 0.119 0.000 2.159 15 R HA -0.173 4.374 4.340 0.345 0.000 0.237 15 R C 2.374 178.809 176.300 0.225 0.000 1.131 15 R CA 1.361 57.542 56.100 0.135 0.000 0.982 15 R CB -0.434 29.919 30.300 0.089 0.000 0.868 15 R HN 0.529 nan 8.270 nan 0.000 0.453 16 H N 0.526 119.674 119.070 0.130 0.000 2.363 16 H HA -0.057 4.707 4.556 0.346 0.000 0.301 16 H C 1.239 176.713 175.328 0.242 0.000 1.074 16 H CA 1.158 57.325 56.048 0.199 0.000 1.354 16 H CB 0.518 30.361 29.762 0.134 0.000 1.397 16 H HN 0.062 nan 8.280 nan 0.000 0.516 17 E N 0.608 120.869 120.200 0.102 0.000 2.204 17 E HA -0.103 4.454 4.350 0.345 0.000 0.194 17 E C 2.132 178.747 176.600 0.024 0.000 0.989 17 E CA 0.867 57.269 56.400 0.003 0.000 0.824 17 E CB 0.082 29.807 29.700 0.042 0.000 0.756 17 E HN 0.643 nan 8.360 nan 0.000 0.477 18 E N -0.259 119.999 120.200 0.095 0.000 2.072 18 E HA -0.152 4.405 4.350 0.345 0.000 0.190 18 E C 1.878 178.569 176.600 0.152 0.000 0.982 18 E CA 0.665 57.127 56.400 0.103 0.000 0.803 18 E CB -0.409 29.359 29.700 0.114 0.000 0.755 18 E HN 0.453 nan 8.360 nan 0.000 0.453 19 W N 2.410 123.723 121.300 0.023 0.000 2.338 19 W HA -0.184 4.662 4.660 0.310 0.000 0.304 19 W C 1.539 178.102 176.519 0.073 0.000 1.212 19 W CA 1.032 58.413 57.345 0.060 0.000 1.264 19 W CB -0.205 29.283 29.460 0.046 0.000 1.142 19 W HN 0.025 nan 8.180 nan 0.000 0.512 20 L N 0.662 121.671 121.223 -0.356 0.000 2.191 20 L HA -0.175 4.372 4.340 0.345 0.000 0.212 20 L C 2.854 179.539 176.870 -0.309 0.000 1.103 20 L CA 1.240 55.809 54.840 -0.451 0.000 0.769 20 L CB -0.879 41.010 42.059 -0.284 0.000 0.908 20 L HN -0.019 nan 8.230 nan 0.000 0.438 21 R N -0.418 119.981 120.500 -0.168 0.000 2.115 21 R HA -0.186 4.361 4.340 0.345 0.000 0.230 21 R C 2.296 178.521 176.300 -0.125 0.000 1.111 21 R CA 1.358 57.395 56.100 -0.106 0.000 0.976 21 R CB -0.172 30.113 30.300 -0.026 0.000 0.870 21 R HN 0.219 nan 8.270 nan 0.000 0.445 22 F N 0.477 120.268 119.950 -0.266 0.000 2.084 22 F HA -0.155 4.503 4.527 0.218 0.000 0.296 22 F C 1.887 177.475 175.800 -0.354 0.000 1.111 22 F CA 1.242 59.085 58.000 -0.263 0.000 1.224 22 F CB -0.599 38.252 39.000 -0.248 0.000 0.991 22 F HN -0.257 nan 8.300 nan 0.000 0.471 23 V N 0.946 120.440 119.914 -0.700 0.000 2.278 23 V HA -0.370 3.957 4.120 0.345 0.000 0.251 23 V C 2.164 177.974 176.094 -0.473 0.000 1.062 23 V CA 2.403 64.297 62.300 -0.676 0.000 1.038 23 V CB -0.793 30.650 31.823 -0.634 0.000 0.646 23 V HN 0.325 nan 8.190 nan 0.000 0.447 24 D N -0.527 119.659 120.400 -0.356 0.000 2.117 24 D HA -0.129 4.719 4.640 0.345 0.000 0.198 24 D C 1.931 178.093 176.300 -0.229 0.000 0.982 24 D CA 1.088 54.945 54.000 -0.240 0.000 0.828 24 D CB -0.365 40.331 40.800 -0.174 0.000 0.967 24 D HN 0.358 nan 8.370 nan 0.000 0.464 25 L N 0.507 121.570 121.223 -0.266 0.000 2.017 25 L HA -0.125 4.423 4.340 0.345 0.000 0.208 25 L C 2.081 178.793 176.870 -0.264 0.000 1.073 25 L CA 1.295 56.002 54.840 -0.223 0.000 0.745 25 L CB -0.613 41.330 42.059 -0.194 0.000 0.894 25 L HN 0.016 nan 8.230 nan 0.000 0.432 26 L N -0.139 120.810 121.223 -0.457 0.000 2.083 26 L HA -0.225 4.322 4.340 0.345 0.000 0.209 26 L C 2.540 179.333 176.870 -0.128 0.000 1.083 26 L CA 2.064 56.674 54.840 -0.382 0.000 0.752 26 L CB -0.857 40.838 42.059 -0.607 0.000 0.899 26 L HN 0.415 nan 8.230 nan 0.000 0.433 27 K N -0.646 119.674 120.400 -0.132 0.000 2.032 27 K HA -0.229 4.298 4.320 0.345 0.000 0.209 27 K C 1.911 178.510 176.600 -0.002 0.000 1.048 27 K CA 1.948 58.213 56.287 -0.037 0.000 0.927 27 K CB -0.112 32.328 32.500 -0.100 0.000 0.712 27 K HN 0.347 nan 8.250 nan 0.000 0.441 28 N N 0.526 119.196 118.700 -0.050 0.000 2.120 28 N HA -0.129 4.818 4.740 0.345 0.000 0.188 28 N C 1.593 177.100 175.510 -0.006 0.000 1.024 28 N CA 1.458 54.490 53.050 -0.030 0.000 0.852 28 N CB -0.501 37.955 38.487 -0.052 0.000 1.003 28 N HN 0.351 nan 8.380 nan 0.000 0.424 29 A N 0.203 123.000 122.820 -0.038 0.000 1.873 29 A HA -0.219 4.308 4.320 0.345 0.000 0.218 29 A C 1.958 179.565 177.584 0.037 0.000 1.193 29 A CA 1.437 53.449 52.037 -0.041 0.000 0.629 29 A CB -1.226 17.702 19.000 -0.119 0.000 0.826 29 A HN 0.353 nan 8.150 nan 0.000 0.447 30 Y N 0.299 120.614 120.300 0.025 0.000 2.165 30 Y HA -0.257 4.404 4.550 0.185 0.000 0.286 30 Y C 2.809 178.720 175.900 0.017 0.000 1.155 30 Y CA 2.018 60.099 58.100 -0.031 0.000 1.164 30 Y CB -0.421 37.919 38.460 -0.200 0.000 0.978 30 Y HN 0.453 nan 8.280 nan 0.000 0.513 31 Q N -0.557 119.332 119.800 0.148 0.000 2.224 31 Q HA -0.148 4.399 4.340 0.345 0.000 0.203 31 Q C 1.117 177.162 176.000 0.074 0.000 0.970 31 Q CA 1.133 56.986 55.803 0.082 0.000 0.865 31 Q CB -0.149 28.611 28.738 0.037 0.000 0.922 31 Q HN 0.554 nan 8.270 nan 0.000 0.445 32 N N 0.467 119.210 118.700 0.071 0.000 2.230 32 N HA -0.019 4.928 4.740 0.345 0.000 0.202 32 N C -0.624 174.920 175.510 0.058 0.000 1.119 32 N CA 0.198 53.276 53.050 0.046 0.000 0.851 32 N CB 0.660 39.156 38.487 0.015 0.000 0.990 32 N HN 0.117 nan 8.380 nan 0.000 0.497 33 D N 0.553 121.034 120.400 0.134 0.000 2.837 33 D HA -0.169 4.678 4.640 0.345 0.000 0.230 33 D C 0.234 176.497 176.300 -0.062 0.000 1.152 33 D CA 0.530 54.609 54.000 0.132 0.000 0.736 33 D CB -1.033 39.816 40.800 0.082 0.000 1.084 33 D HN 0.362 nan 8.370 nan 0.000 0.429 34 L N -0.056 121.134 121.223 -0.055 0.000 3.014 34 L HA 0.119 4.666 4.340 0.345 0.000 0.263 34 L C 1.890 178.644 176.870 -0.193 0.000 1.207 34 L CA -0.381 54.374 54.840 -0.142 0.000 1.017 34 L CB 0.069 42.085 42.059 -0.071 0.000 1.360 34 L HN 0.182 nan 8.230 nan 0.000 0.560 35 H N -2.408 116.511 119.070 -0.252 0.000 2.357 35 H HA -0.123 4.635 4.556 0.338 0.000 0.301 35 H C 2.080 177.253 175.328 -0.259 0.000 1.082 35 H CA 0.818 56.609 56.048 -0.427 0.000 1.342 35 H CB -0.049 29.105 29.762 -1.013 0.000 1.389 35 H HN 0.081 nan 8.280 nan 0.000 0.511 36 L N 1.594 122.506 121.223 -0.518 0.000 1.970 36 L HA -0.080 4.467 4.340 0.345 0.000 0.212 36 L C -0.438 176.354 176.870 -0.130 0.000 1.071 36 L CA 1.750 56.445 54.840 -0.241 0.000 0.751 36 L CB -1.390 40.499 42.059 -0.283 0.000 0.889 36 L HN 0.335 nan 8.230 nan 0.000 0.432 37 P HA -0.161 nan 4.420 nan 0.000 0.219 37 P C 2.062 179.336 177.300 -0.043 0.000 1.150 37 P CA 1.006 64.062 63.100 -0.074 0.000 0.814 37 P CB 0.001 31.657 31.700 -0.073 0.000 0.787 38 L N -0.342 120.849 121.223 -0.053 0.000 2.046 38 L HA -0.093 4.455 4.340 0.345 0.000 0.208 38 L C 2.425 179.322 176.870 0.045 0.000 1.077 38 L CA 1.680 56.515 54.840 -0.008 0.000 0.747 38 L CB -1.310 40.730 42.059 -0.033 0.000 0.896 38 L HN -0.188 nan 8.230 nan 0.000 0.432 39 L N -0.480 120.765 121.223 0.036 0.000 2.291 39 L HA -0.099 4.448 4.340 0.345 0.000 0.214 39 L C 1.895 178.802 176.870 0.062 0.000 1.120 39 L CA 0.427 55.321 54.840 0.089 0.000 0.799 39 L CB -0.587 41.526 42.059 0.091 0.000 0.925 39 L HN 0.342 nan 8.230 nan 0.000 0.446 40 N N -0.196 118.521 118.700 0.028 0.000 2.354 40 N HA -0.091 4.856 4.740 0.345 0.000 0.179 40 N C 1.654 177.178 175.510 0.022 0.000 1.021 40 N CA 0.722 53.784 53.050 0.020 0.000 0.887 40 N CB 0.090 38.579 38.487 0.002 0.000 0.974 40 N HN 0.199 nan 8.380 nan 0.000 0.437 41 L N -0.020 121.219 121.223 0.027 0.000 2.127 41 L HA 0.160 4.707 4.340 0.345 0.000 0.203 41 L C 1.743 178.636 176.870 0.039 0.000 1.080 41 L CA 1.315 56.172 54.840 0.028 0.000 0.768 41 L CB -0.271 41.804 42.059 0.026 0.000 0.924 41 L HN -0.049 nan 8.230 nan 0.000 0.444 42 M N -0.435 119.204 119.600 0.066 0.000 2.349 42 M HA 0.140 4.827 4.480 0.345 0.000 0.266 42 M C 0.648 176.957 176.300 0.015 0.000 1.076 42 M CA 0.803 56.139 55.300 0.061 0.000 1.126 42 M CB -0.680 32.016 32.600 0.160 0.000 1.392 42 M HN 0.109 nan 8.290 nan 0.000 0.440 43 L N -0.112 121.130 121.223 0.031 0.000 2.322 43 L HA 0.395 4.942 4.340 0.345 0.000 0.269 43 L C 0.678 177.557 176.870 0.016 0.000 1.012 43 L CA -0.807 54.043 54.840 0.016 0.000 0.815 43 L CB 1.801 43.884 42.059 0.040 0.000 1.295 43 L HN 0.100 nan 8.230 nan 0.000 0.438 44 T N -2.905 111.655 114.554 0.009 0.000 2.902 44 T HA 0.323 4.880 4.350 0.345 0.000 0.280 44 T C -2.064 172.644 174.700 0.015 0.000 0.992 44 T CA -1.776 60.330 62.100 0.009 0.000 1.015 44 T CB 1.563 70.433 68.868 0.004 0.000 1.044 44 T HN 0.300 nan 8.240 nan 0.000 0.520 45 P HA -0.057 nan 4.420 nan 0.000 0.216 45 P C 0.933 178.244 177.300 0.017 0.000 1.150 45 P CA 1.064 64.173 63.100 0.016 0.000 0.843 45 P CB -0.021 31.686 31.700 0.012 0.000 0.787 46 D N -0.912 119.496 120.400 0.013 0.000 2.144 46 D HA -0.144 4.704 4.640 0.345 0.000 0.200 46 D C 1.844 178.153 176.300 0.015 0.000 0.978 46 D CA 0.938 54.946 54.000 0.012 0.000 0.833 46 D CB -0.166 40.638 40.800 0.008 0.000 0.961 46 D HN 0.219 nan 8.370 nan 0.000 0.470 47 E N -0.274 119.936 120.200 0.016 0.000 2.106 47 E HA -0.107 4.450 4.350 0.345 0.000 0.192 47 E C 2.251 178.871 176.600 0.033 0.000 0.984 47 E CA 0.487 56.899 56.400 0.020 0.000 0.806 47 E CB 0.089 29.798 29.700 0.014 0.000 0.750 47 E HN 0.236 nan 8.360 nan 0.000 0.458 48 R N 0.922 121.444 120.500 0.036 0.000 2.081 48 R HA -0.144 4.403 4.340 0.345 0.000 0.235 48 R C 2.200 178.526 176.300 0.042 0.000 1.131 48 R CA 1.330 57.458 56.100 0.047 0.000 0.960 48 R CB -0.163 30.164 30.300 0.045 0.000 0.856 48 R HN 0.244 nan 8.270 nan 0.000 0.436 49 E N 0.466 120.685 120.200 0.032 0.000 2.047 49 E HA -0.154 4.403 4.350 0.345 0.000 0.191 49 E C 2.078 178.695 176.600 0.028 0.000 0.987 49 E CA 1.082 57.499 56.400 0.028 0.000 0.799 49 E CB -0.125 29.588 29.700 0.021 0.000 0.752 49 E HN 0.339 nan 8.360 nan 0.000 0.449 50 A N 1.191 124.026 122.820 0.026 0.000 1.940 50 A HA -0.188 4.339 4.320 0.345 0.000 0.219 50 A C 2.180 179.782 177.584 0.031 0.000 1.176 50 A CA 1.166 53.217 52.037 0.024 0.000 0.631 50 A CB -0.647 18.364 19.000 0.019 0.000 0.814 50 A HN 0.150 nan 8.150 nan 0.000 0.446 51 L N -0.895 120.352 121.223 0.041 0.000 2.093 51 L HA -0.099 4.448 4.340 0.345 0.000 0.208 51 L C 2.812 179.714 176.870 0.052 0.000 1.085 51 L CA 0.902 55.774 54.840 0.054 0.000 0.755 51 L CB -0.666 41.435 42.059 0.072 0.000 0.904 51 L HN 0.501 nan 8.230 nan 0.000 0.435 52 G N -0.835 107.993 108.800 0.046 0.000 2.421 52 G HA2 -0.253 3.915 3.960 0.345 0.000 0.216 52 G HA3 -0.253 3.915 3.960 0.345 0.000 0.216 52 G C 1.565 176.485 174.900 0.034 0.000 1.171 52 G CA 1.314 46.439 45.100 0.042 0.000 0.775 52 G HN 0.264 nan 8.290 nan 0.000 0.543 53 T N 0.671 115.242 114.554 0.029 0.000 2.788 53 T HA -0.081 4.476 4.350 0.345 0.000 0.268 53 T C 2.502 177.217 174.700 0.024 0.000 1.044 53 T CA 1.196 63.309 62.100 0.023 0.000 1.139 53 T CB -0.131 68.749 68.868 0.019 0.000 0.867 53 T HN 0.304 nan 8.240 nan 0.000 0.454 54 R N 0.883 121.401 120.500 0.029 0.000 2.092 54 R HA -0.034 4.513 4.340 0.345 0.000 0.231 54 R C 2.699 179.020 176.300 0.034 0.000 1.119 54 R CA 1.366 57.485 56.100 0.031 0.000 0.970 54 R CB -0.821 29.501 30.300 0.036 0.000 0.864 54 R HN 0.452 nan 8.270 nan 0.000 0.440 55 V N -0.609 119.328 119.914 0.039 0.000 2.407 55 V HA -0.154 4.173 4.120 0.345 0.000 0.248 55 V C 2.144 178.251 176.094 0.021 0.000 1.055 55 V CA 1.347 63.668 62.300 0.036 0.000 1.049 55 V CB -0.468 31.379 31.823 0.041 0.000 0.662 55 V HN 0.111 nan 8.190 nan 0.000 0.455 56 R N 0.406 120.917 120.500 0.018 0.000 2.066 56 R HA 0.109 4.656 4.340 0.345 0.000 0.232 56 R C 2.327 178.632 176.300 0.008 0.000 1.131 56 R CA 1.973 58.080 56.100 0.010 0.000 0.955 56 R CB -0.823 29.483 30.300 0.011 0.000 0.851 56 R HN 0.572 nan 8.270 nan 0.000 0.432 57 I N 0.287 120.865 120.570 0.012 0.000 2.127 57 I HA -0.276 4.101 4.170 0.345 0.000 0.241 57 I C 2.371 178.494 176.117 0.010 0.000 1.075 57 I CA 1.231 62.537 61.300 0.010 0.000 1.334 57 I CB -0.337 37.671 38.000 0.013 0.000 1.040 57 I HN -0.094 nan 8.210 nan 0.000 0.405 58 V N 0.840 120.763 119.914 0.015 0.000 2.343 58 V HA -0.311 4.016 4.120 0.345 0.000 0.247 58 V C 2.492 178.589 176.094 0.005 0.000 1.051 58 V CA 2.261 64.570 62.300 0.016 0.000 1.036 58 V CB -0.684 31.156 31.823 0.029 0.000 0.654 58 V HN 0.543 nan 8.190 nan 0.000 0.451 59 E N 0.004 120.203 120.200 -0.002 0.000 2.047 59 E HA -0.244 4.313 4.350 0.345 0.000 0.191 59 E C 2.119 178.710 176.600 -0.015 0.000 0.987 59 E CA 1.380 57.769 56.400 -0.018 0.000 0.799 59 E CB -0.100 29.587 29.700 -0.022 0.000 0.752 59 E HN 0.558 nan 8.360 nan 0.000 0.449 60 E N 0.606 120.801 120.200 -0.008 0.000 2.204 60 E HA -0.129 4.428 4.350 0.345 0.000 0.194 60 E C 2.286 178.883 176.600 -0.005 0.000 0.989 60 E CA 0.563 56.959 56.400 -0.007 0.000 0.824 60 E CB -0.085 29.613 29.700 -0.004 0.000 0.756 60 E HN 0.434 nan 8.360 nan 0.000 0.477 61 L N 0.157 121.379 121.223 -0.002 0.000 2.109 61 L HA -0.096 4.451 4.340 0.345 0.000 0.207 61 L C 2.503 179.372 176.870 -0.002 0.000 1.086 61 L CA 0.630 55.470 54.840 0.000 0.000 0.760 61 L CB -0.308 41.754 42.059 0.005 0.000 0.910 61 L HN 0.108 nan 8.230 nan 0.000 0.437 62 L N -0.622 120.598 121.223 -0.005 0.000 2.056 62 L HA -0.194 4.353 4.340 0.345 0.000 0.207 62 L C 2.766 179.629 176.870 -0.012 0.000 1.078 62 L CA 1.067 55.903 54.840 -0.007 0.000 0.749 62 L CB -0.419 41.631 42.059 -0.014 0.000 0.901 62 L HN 0.225 nan 8.230 nan 0.000 0.433 63 R N 0.536 121.027 120.500 -0.016 0.000 2.096 63 R HA -0.111 4.436 4.340 0.345 0.000 0.235 63 R C 1.349 177.642 176.300 -0.012 0.000 1.127 63 R CA 1.022 57.112 56.100 -0.017 0.000 0.968 63 R CB -0.400 29.889 30.300 -0.018 0.000 0.861 63 R HN 0.412 nan 8.270 nan 0.000 0.440 64 G N 0.583 109.379 108.800 -0.008 0.000 2.361 64 G HA2 -0.342 3.825 3.960 0.345 0.000 0.294 64 G HA3 -0.342 3.825 3.960 0.345 0.000 0.294 64 G C 0.367 175.264 174.900 -0.005 0.000 1.004 64 G CA 0.920 46.017 45.100 -0.005 0.000 0.870 64 G HN 0.592 nan 8.290 nan 0.000 0.510 65 E N -0.976 119.220 120.200 -0.006 0.000 2.452 65 E HA 0.268 4.825 4.350 0.345 0.000 0.197 65 E C 1.402 177.999 176.600 -0.004 0.000 1.022 65 E CA 0.368 56.764 56.400 -0.006 0.000 0.890 65 E CB 0.001 29.697 29.700 -0.007 0.000 0.918 65 E HN 0.828 nan 8.360 nan 0.000 0.496 66 M N -0.273 119.325 119.600 -0.004 0.000 2.518 66 M HA 0.440 5.128 4.480 0.345 0.000 0.300 66 M C 0.004 176.303 176.300 -0.002 0.000 1.175 66 M CA -1.083 54.215 55.300 -0.003 0.000 0.890 66 M CB 1.863 34.462 32.600 -0.002 0.000 1.710 66 M HN -0.202 nan 8.290 nan 0.000 0.453 67 S N 1.074 116.773 115.700 -0.001 0.000 2.587 67 S HA 0.105 4.782 4.470 0.345 0.000 0.260 67 S C 0.553 175.153 174.600 -0.000 0.000 1.353 67 S CA -0.156 58.043 58.200 -0.001 0.000 0.995 67 S CB 0.634 63.834 63.200 -0.000 0.000 0.912 67 S HN 0.910 nan 8.310 nan 0.000 0.568 68 Q N -0.342 119.459 119.800 0.000 0.000 2.245 68 Q HA 0.011 4.558 4.340 0.345 0.000 0.201 68 Q C 2.238 178.239 176.000 0.001 0.000 0.955 68 Q CA 0.685 56.489 55.803 0.001 0.000 0.870 68 Q CB -0.114 28.625 28.738 0.001 0.000 0.945 68 Q HN 0.618 nan 8.270 nan 0.000 0.461 69 R N 1.055 121.555 120.500 0.001 0.000 2.092 69 R HA -0.103 4.444 4.340 0.345 0.000 0.231 69 R C 1.636 177.936 176.300 0.001 0.000 1.119 69 R CA 1.375 57.476 56.100 0.001 0.000 0.970 69 R CB 0.108 30.408 30.300 0.000 0.000 0.864 69 R HN 0.304 nan 8.270 nan 0.000 0.440 70 E N -0.149 120.051 120.200 0.000 0.000 2.046 70 E HA -0.159 4.398 4.350 0.345 0.000 0.190 70 E C 1.951 178.551 176.600 0.001 0.000 0.982 70 E CA 0.885 57.285 56.400 0.000 0.000 0.800 70 E CB -0.205 29.495 29.700 -0.000 0.000 0.756 70 E HN 0.240 nan 8.360 nan 0.000 0.449 71 L N 1.726 122.950 121.223 0.001 0.000 2.013 71 L HA -0.281 4.266 4.340 0.345 0.000 0.212 71 L C 2.724 179.596 176.870 0.003 0.000 1.073 71 L CA 1.707 56.548 54.840 0.002 0.000 0.753 71 L CB -0.341 41.719 42.059 0.002 0.000 0.890 71 L HN 0.133 nan 8.230 nan 0.000 0.432 72 K N -0.427 119.975 120.400 0.003 0.000 2.147 72 K HA -0.219 4.309 4.320 0.345 0.000 0.205 72 K C 1.650 178.251 176.600 0.003 0.000 1.049 72 K CA 1.704 57.993 56.287 0.003 0.000 0.936 72 K CB -0.186 32.315 32.500 0.003 0.000 0.722 72 K HN 0.448 nan 8.250 nan 0.000 0.446 73 N N 0.904 119.606 118.700 0.002 0.000 2.207 73 N HA -0.113 4.834 4.740 0.345 0.000 0.182 73 N C 1.674 177.186 175.510 0.003 0.000 1.020 73 N CA 0.817 53.868 53.050 0.002 0.000 0.858 73 N CB 0.045 38.533 38.487 0.002 0.000 0.991 73 N HN 0.369 nan 8.380 nan 0.000 0.427 74 E N 0.469 120.670 120.200 0.002 0.000 2.038 74 E HA -0.139 4.418 4.350 0.345 0.000 0.195 74 E C 1.300 177.902 176.600 0.004 0.000 1.000 74 E CA 0.971 57.372 56.400 0.003 0.000 0.803 74 E CB 0.161 29.862 29.700 0.002 0.000 0.750 74 E HN 0.105 nan 8.360 nan 0.000 0.448 75 L N -0.704 120.522 121.223 0.004 0.000 2.509 75 L HA 0.146 4.693 4.340 0.345 0.000 0.222 75 L C 1.394 178.268 176.870 0.006 0.000 1.123 75 L CA 1.070 55.914 54.840 0.006 0.000 0.856 75 L CB -0.198 41.865 42.059 0.007 0.000 0.985 75 L HN 0.268 nan 8.230 nan 0.000 0.456 76 G N -0.323 108.480 108.800 0.005 0.000 2.273 76 G HA2 -0.151 4.016 3.960 0.345 0.000 0.280 76 G HA3 -0.151 4.016 3.960 0.345 0.000 0.280 76 G C 0.387 175.290 174.900 0.005 0.000 1.047 76 G CA 0.348 45.451 45.100 0.005 0.000 0.869 76 G HN 0.662 nan 8.290 nan 0.000 0.502 77 A N -0.872 121.951 122.820 0.005 0.000 2.288 77 A HA 0.977 5.504 4.320 0.345 0.000 0.328 77 A C 0.856 178.442 177.584 0.004 0.000 1.123 77 A CA 0.250 52.290 52.037 0.005 0.000 0.861 77 A CB 1.225 20.229 19.000 0.006 0.000 1.272 77 A HN 1.707 nan 8.150 nan 0.000 0.490 78 G N -0.769 108.034 108.800 0.004 0.000 2.448 78 G HA2 0.431 4.599 3.960 0.345 0.000 0.285 78 G HA3 0.431 4.599 3.960 0.345 0.000 0.285 78 G C 0.573 175.475 174.900 0.003 0.000 1.176 78 G CA -0.260 44.842 45.100 0.003 0.000 0.852 78 G HN 0.724 nan 8.290 nan 0.000 0.530 79 I N 1.869 122.440 120.570 0.002 0.000 2.454 79 I HA -0.095 4.282 4.170 0.345 0.000 0.254 79 I C 2.714 178.832 176.117 0.002 0.000 1.156 79 I CA 1.729 63.031 61.300 0.002 0.000 1.433 79 I CB 0.014 38.015 38.000 0.001 0.000 1.082 79 I HN 0.504 nan 8.210 nan 0.000 0.432 80 A N -0.784 122.037 122.820 0.001 0.000 1.940 80 A HA -0.217 4.310 4.320 0.345 0.000 0.219 80 A C 2.314 179.899 177.584 0.002 0.000 1.176 80 A CA 2.388 54.425 52.037 0.001 0.000 0.631 80 A CB -1.280 17.721 19.000 0.000 0.000 0.814 80 A HN 0.460 nan 8.150 nan 0.000 0.446 81 T N -0.255 114.301 114.554 0.003 0.000 2.951 81 T HA -0.026 4.531 4.350 0.345 0.000 0.268 81 T C 1.629 176.333 174.700 0.006 0.000 1.073 81 T CA 1.349 63.452 62.100 0.005 0.000 1.134 81 T CB -0.256 68.616 68.868 0.006 0.000 0.884 81 T HN 0.337 nan 8.240 nan 0.000 0.479 82 I N 1.305 121.878 120.570 0.005 0.000 2.406 82 I HA -0.076 4.302 4.170 0.345 0.000 0.249 82 I C 2.619 178.739 176.117 0.005 0.000 1.122 82 I CA 1.163 62.467 61.300 0.006 0.000 1.431 82 I CB -0.565 37.438 38.000 0.004 0.000 1.087 82 I HN 0.154 nan 8.210 nan 0.000 0.424 83 T N 0.219 114.775 114.554 0.003 0.000 2.788 83 T HA -0.154 4.403 4.350 0.345 0.000 0.268 83 T C 2.090 176.791 174.700 0.003 0.000 1.044 83 T CA 1.190 63.291 62.100 0.002 0.000 1.139 83 T CB -0.194 68.674 68.868 0.000 0.000 0.867 83 T HN 0.259 nan 8.240 nan 0.000 0.454 84 R N 0.385 120.886 120.500 0.003 0.000 2.081 84 R HA -0.046 4.501 4.340 0.345 0.000 0.235 84 R C 2.874 179.178 176.300 0.007 0.000 1.131 84 R CA 1.373 57.475 56.100 0.003 0.000 0.960 84 R CB -0.697 29.604 30.300 0.002 0.000 0.856 84 R HN 0.448 nan 8.270 nan 0.000 0.436 85 G N -0.195 108.610 108.800 0.009 0.000 2.404 85 G HA2 -0.287 3.880 3.960 0.345 0.000 0.215 85 G HA3 -0.287 3.880 3.960 0.345 0.000 0.215 85 G C 1.411 176.319 174.900 0.013 0.000 1.174 85 G CA 0.828 45.936 45.100 0.014 0.000 0.780 85 G HN 0.324 nan 8.290 nan 0.000 0.537 86 S N 0.795 116.500 115.700 0.009 0.000 2.359 86 S HA -0.168 4.509 4.470 0.345 0.000 0.224 86 S C 2.366 176.971 174.600 0.008 0.000 1.035 86 S CA 1.786 59.991 58.200 0.008 0.000 1.018 86 S CB -0.380 62.823 63.200 0.006 0.000 0.876 86 S HN 0.377 nan 8.310 nan 0.000 0.448 87 N N 1.085 119.788 118.700 0.006 0.000 2.188 87 N HA 0.021 4.968 4.740 0.345 0.000 0.184 87 N C 1.957 177.471 175.510 0.007 0.000 1.018 87 N CA 1.302 54.355 53.050 0.004 0.000 0.858 87 N CB -0.776 37.711 38.487 -0.000 0.000 0.989 87 N HN 0.365 nan 8.380 nan 0.000 0.426 88 S N 1.005 116.711 115.700 0.009 0.000 2.368 88 S HA -0.059 4.618 4.470 0.345 0.000 0.225 88 S C 1.863 176.475 174.600 0.021 0.000 1.030 88 S CA 0.475 58.683 58.200 0.013 0.000 0.999 88 S CB -0.236 62.973 63.200 0.016 0.000 0.844 88 S HN 0.144 nan 8.310 nan 0.000 0.459 89 L N 1.926 123.162 121.223 0.022 0.000 2.083 89 L HA -0.023 4.524 4.340 0.345 0.000 0.209 89 L C 2.020 178.905 176.870 0.024 0.000 1.083 89 L CA 1.701 56.558 54.840 0.028 0.000 0.752 89 L CB -0.653 41.420 42.059 0.025 0.000 0.899 89 L HN 0.179 nan 8.230 nan 0.000 0.433 90 K N -1.076 119.334 120.400 0.017 0.000 2.103 90 K HA -0.127 4.401 4.320 0.345 0.000 0.207 90 K C 1.913 178.522 176.600 0.015 0.000 1.048 90 K CA 1.388 57.684 56.287 0.014 0.000 0.930 90 K CB -0.285 32.220 32.500 0.008 0.000 0.716 90 K HN 0.391 nan 8.250 nan 0.000 0.444 91 A N 1.180 124.009 122.820 0.014 0.000 2.123 91 A HA 0.204 4.731 4.320 0.345 0.000 0.214 91 A C 1.031 178.628 177.584 0.021 0.000 1.152 91 A CA 0.409 52.454 52.037 0.014 0.000 0.728 91 A CB -0.169 18.836 19.000 0.009 0.000 0.814 91 A HN 0.289 nan 8.150 nan 0.000 0.464 92 A N 0.757 123.594 122.820 0.029 0.000 2.466 92 A HA 0.492 5.019 4.320 0.345 0.000 0.238 92 A C -2.297 175.310 177.584 0.038 0.000 1.074 92 A CA -0.915 51.146 52.037 0.040 0.000 0.774 92 A CB -0.447 18.585 19.000 0.053 0.000 1.015 92 A HN 0.251 nan 8.150 nan 0.000 0.498 93 P HA 0.165 nan 4.420 nan 0.000 0.272 93 P C 1.053 178.378 177.300 0.042 0.000 1.223 93 P CA -0.473 62.648 63.100 0.034 0.000 0.784 93 P CB 0.570 32.287 31.700 0.028 0.000 0.923 94 V N 1.873 121.808 119.914 0.035 0.000 2.324 94 V HA -0.292 4.035 4.120 0.345 0.000 0.250 94 V C 1.925 178.052 176.094 0.056 0.000 1.060 94 V CA 2.069 64.393 62.300 0.040 0.000 1.042 94 V CB -1.099 30.742 31.823 0.030 0.000 0.650 94 V HN 0.599 nan 8.190 nan 0.000 0.450 95 E N 0.014 120.243 120.200 0.049 0.000 2.049 95 E HA -0.261 4.296 4.350 0.345 0.000 0.198 95 E C 1.926 178.589 176.600 0.105 0.000 1.007 95 E CA 1.531 57.965 56.400 0.057 0.000 0.809 95 E CB -0.643 29.066 29.700 0.016 0.000 0.749 95 E HN 0.459 nan 8.360 nan 0.000 0.450 96 L N 0.973 122.253 121.223 0.095 0.000 1.994 96 L HA -0.165 4.382 4.340 0.345 0.000 0.208 96 L C 2.088 179.089 176.870 0.219 0.000 1.071 96 L CA 1.852 56.790 54.840 0.164 0.000 0.745 96 L CB -0.286 41.842 42.059 0.115 0.000 0.892 96 L HN -0.020 nan 8.230 nan 0.000 0.431 97 R N -0.393 120.187 120.500 0.134 0.000 2.096 97 R HA -0.244 4.303 4.340 0.345 0.000 0.240 97 R C 2.188 178.548 176.300 0.100 0.000 1.139 97 R CA 2.047 58.209 56.100 0.103 0.000 0.952 97 R CB -0.662 29.677 30.300 0.064 0.000 0.854 97 R HN 0.731 nan 8.270 nan 0.000 0.436 98 Q N -0.596 119.269 119.800 0.108 0.000 2.291 98 Q HA -0.182 4.365 4.340 0.345 0.000 0.205 98 Q C 1.808 177.890 176.000 0.136 0.000 0.970 98 Q CA 1.285 57.145 55.803 0.094 0.000 0.876 98 Q CB -0.345 28.439 28.738 0.077 0.000 0.935 98 Q HN 0.519 nan 8.270 nan 0.000 0.455 99 W N 1.319 122.619 121.300 -0.000 0.000 2.494 99 W HA 0.144 5.002 4.660 0.330 0.000 0.286 99 W C 1.429 177.946 176.519 -0.003 0.000 1.218 99 W CA 0.493 57.836 57.345 -0.003 0.000 1.313 99 W CB -0.026 29.431 29.460 -0.005 0.000 1.105 99 W HN 0.018 nan 8.180 nan 0.000 0.561 100 L N 0.921 122.138 121.223 -0.010 0.000 2.012 100 L HA -0.231 4.317 4.340 0.345 0.000 0.210 100 L C 2.190 178.908 176.870 -0.255 0.000 1.073 100 L CA 1.911 56.600 54.840 -0.251 0.000 0.748 100 L CB -0.913 41.148 42.059 0.004 0.000 0.891 100 L HN 0.025 nan 8.230 nan 0.000 0.431 101 E N -0.392 119.737 120.200 -0.119 0.000 2.463 101 E HA -0.183 4.374 4.350 0.345 0.000 0.201 101 E C 1.641 178.161 176.600 -0.132 0.000 1.045 101 E CA 0.606 56.947 56.400 -0.098 0.000 0.872 101 E CB 0.103 29.779 29.700 -0.039 0.000 0.797 101 E HN 0.612 nan 8.360 nan 0.000 0.538 102 E N -0.097 119.975 120.200 -0.212 0.000 2.134 102 E HA -0.078 4.479 4.350 0.345 0.000 0.194 102 E C 2.401 178.834 176.600 -0.279 0.000 0.937 102 E CA 0.839 57.118 56.400 -0.201 0.000 0.874 102 E CB 0.069 29.665 29.700 -0.174 0.000 0.853 102 E HN 0.169 nan 8.360 nan 0.000 0.471 103 V N 0.188 119.798 119.914 -0.508 0.000 2.270 103 V HA -0.115 4.212 4.120 0.345 0.000 0.245 103 V C 1.973 177.870 176.094 -0.328 0.000 1.043 103 V CA 1.399 63.417 62.300 -0.471 0.000 1.014 103 V CB -0.692 30.669 31.823 -0.770 0.000 0.645 103 V HN 0.174 nan 8.190 nan 0.000 0.447 104 L N -0.298 120.715 121.223 -0.350 0.000 2.711 104 L HA 0.232 4.779 4.340 0.345 0.000 0.242 104 L C 1.034 177.822 176.870 -0.138 0.000 1.153 104 L CA 0.471 55.186 54.840 -0.208 0.000 0.898 104 L CB -0.275 41.676 42.059 -0.181 0.000 1.044 104 L HN 0.431 nan 8.230 nan 0.000 0.437 105 L N -1.770 119.372 121.223 -0.135 0.000 3.165 105 L HA 0.597 5.145 4.340 0.345 0.000 0.222 105 L C -0.175 176.649 176.870 -0.076 0.000 1.797 105 L CA -0.406 54.381 54.840 -0.088 0.000 2.218 105 L CB 0.158 42.172 42.059 -0.075 0.000 2.111 105 L HN -0.259 nan 8.230 nan 0.000 0.620 106 K N 0.000 120.361 120.400 -0.064 0.000 2.780 106 K HA 0.000 4.527 4.320 0.345 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543