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 3f72_1_D DATA FIRST_RESID 10 DATA SEQUENCE FGYDEEKVNR IQGDLQTVDI SGVSQILKAI ADENRAKITY ALCQDEELCV DATA SEQUENCE CDIANILGVT IANASHHLRT LYKQGVVNFR XXXXXXLYSL GGEAIRQIMM DATA SEQUENCE IALAHK 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.823 175.800 0.038 0.000 0.967 10 F CA 0.000 58.014 58.000 0.024 0.000 1.383 10 F CB 0.000 39.010 39.000 0.017 0.000 1.145 11 G N 0.095 109.298 108.800 0.672 0.000 3.234 11 G HA2 0.462 4.422 3.960 -0.001 0.000 0.159 11 G HA3 0.462 4.422 3.960 -0.001 0.000 0.159 11 G C -2.315 172.781 174.900 0.327 0.000 1.175 11 G CA -0.652 44.678 45.100 0.384 0.000 0.900 11 G HN 0.188 nan 8.290 nan 0.000 0.621 12 Y N 0.807 121.183 120.300 0.127 0.000 2.338 12 Y HA 0.410 4.960 4.550 -0.001 0.000 0.328 12 Y C -0.171 175.773 175.900 0.074 0.000 0.965 12 Y CA -0.882 57.267 58.100 0.081 0.000 1.208 12 Y CB 1.125 39.615 38.460 0.050 0.000 1.132 12 Y HN 0.592 nan 8.280 nan 0.000 0.469 13 D N 3.487 123.559 120.400 -0.547 0.000 2.811 13 D HA -0.212 4.427 4.640 -0.001 0.000 0.231 13 D C 1.072 177.277 176.300 -0.158 0.000 1.157 13 D CA 1.233 54.961 54.000 -0.453 0.000 0.716 13 D CB -0.161 40.237 40.800 -0.671 0.000 1.077 13 D HN 0.719 nan 8.370 nan 0.000 0.428 14 E N 0.012 120.195 120.200 -0.028 0.000 2.097 14 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 14 E C 1.854 178.475 176.600 0.035 0.000 1.000 14 E CA 1.434 57.871 56.400 0.062 0.000 0.804 14 E CB 0.028 29.861 29.700 0.222 0.000 0.740 14 E HN 0.574 nan 8.360 nan 0.000 0.454 15 E N 0.799 121.008 120.200 0.015 0.000 2.015 15 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 15 E C 1.997 178.592 176.600 -0.008 0.000 0.991 15 E CA 1.380 57.784 56.400 0.007 0.000 0.802 15 E CB -0.305 29.395 29.700 -0.001 0.000 0.759 15 E HN 0.171 nan 8.360 nan 0.000 0.447 16 K N 0.725 121.108 120.400 -0.028 0.000 2.032 16 K HA -0.250 4.069 4.320 -0.001 0.000 0.218 16 K C 2.006 178.596 176.600 -0.017 0.000 1.054 16 K CA 1.960 58.229 56.287 -0.030 0.000 0.941 16 K CB -0.468 32.000 32.500 -0.053 0.000 0.720 16 K HN 0.008 nan 8.250 nan 0.000 0.449 17 V N 1.261 121.164 119.914 -0.018 0.000 2.252 17 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 17 V C 2.092 178.190 176.094 0.006 0.000 1.056 17 V CA 2.444 64.746 62.300 0.003 0.000 1.022 17 V CB -0.780 31.053 31.823 0.018 0.000 0.641 17 V HN 0.500 nan 8.190 nan 0.000 0.445 18 N N -0.769 117.935 118.700 0.007 0.000 2.223 18 N HA -0.184 4.556 4.740 -0.001 0.000 0.185 18 N C 1.921 177.434 175.510 0.005 0.000 1.016 18 N CA 1.201 54.256 53.050 0.008 0.000 0.863 18 N CB -0.180 38.316 38.487 0.014 0.000 0.983 18 N HN 0.403 nan 8.380 nan 0.000 0.429 19 R N 0.317 120.818 120.500 0.002 0.000 2.070 19 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 19 R C 1.459 177.759 176.300 0.000 0.000 1.138 19 R CA 1.399 57.499 56.100 0.000 0.000 0.936 19 R CB -0.244 30.054 30.300 -0.003 0.000 0.839 19 R HN 0.120 nan 8.270 nan 0.000 0.429 20 I N 1.465 122.035 120.570 0.001 0.000 2.361 20 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 20 I C 2.264 178.382 176.117 0.003 0.000 1.133 20 I CA 1.352 62.654 61.300 0.002 0.000 1.413 20 I CB -1.221 36.782 38.000 0.005 0.000 1.073 20 I HN 0.349 nan 8.210 nan 0.000 0.424 21 Q N 0.187 119.989 119.800 0.004 0.000 2.119 21 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 21 Q C 2.349 178.350 176.000 0.001 0.000 0.972 21 Q CA 1.541 57.345 55.803 0.003 0.000 0.847 21 Q CB -0.442 28.298 28.738 0.003 0.000 0.903 21 Q HN 0.602 nan 8.270 nan 0.000 0.433 22 G N 0.893 109.694 108.800 0.001 0.000 2.408 22 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 22 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 22 G C 0.807 175.706 174.900 -0.001 0.000 1.150 22 G CA 0.976 46.076 45.100 -0.000 0.000 0.776 22 G HN 0.250 nan 8.290 nan 0.000 0.542 23 D N 0.794 121.194 120.400 -0.001 0.000 2.116 23 D HA -0.117 4.522 4.640 -0.001 0.000 0.193 23 D C 2.480 178.779 176.300 -0.002 0.000 0.998 23 D CA 0.606 54.605 54.000 -0.002 0.000 0.836 23 D CB -0.487 40.312 40.800 -0.002 0.000 0.951 23 D HN 0.284 nan 8.370 nan 0.000 0.449 24 L N 0.451 121.673 121.223 -0.002 0.000 2.265 24 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 24 L C 2.218 179.086 176.870 -0.003 0.000 1.117 24 L CA 0.898 55.736 54.840 -0.002 0.000 0.782 24 L CB -0.243 41.815 42.059 -0.000 0.000 0.914 24 L HN 0.155 nan 8.230 nan 0.000 0.441 25 Q N -0.818 118.981 119.800 -0.003 0.000 2.246 25 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 25 Q C 1.172 177.170 176.000 -0.004 0.000 0.883 25 Q CA 0.771 56.572 55.803 -0.003 0.000 0.952 25 Q CB 0.089 28.826 28.738 -0.003 0.000 1.078 25 Q HN 0.392 nan 8.270 nan 0.000 0.493 26 T N -3.055 111.497 114.554 -0.004 0.000 3.107 26 T HA 0.278 4.627 4.350 -0.001 0.000 0.249 26 T C 0.331 175.028 174.700 -0.005 0.000 1.096 26 T CA -0.192 61.905 62.100 -0.004 0.000 1.012 26 T CB 0.623 69.489 68.868 -0.004 0.000 0.977 26 T HN 0.062 nan 8.240 nan 0.000 0.527 27 V N 1.412 121.322 119.914 -0.006 0.000 2.760 27 V HA 0.420 4.540 4.120 -0.001 0.000 0.309 27 V C -1.429 174.661 176.094 -0.007 0.000 1.077 27 V CA -1.043 61.253 62.300 -0.007 0.000 0.910 27 V CB 2.137 33.956 31.823 -0.006 0.000 1.008 27 V HN 0.255 nan 8.190 nan 0.000 0.424 28 D N 4.532 124.927 120.400 -0.008 0.000 2.453 28 D HA 0.224 4.864 4.640 -0.001 0.000 0.223 28 D C 0.873 177.168 176.300 -0.008 0.000 1.183 28 D CA -0.122 53.873 54.000 -0.009 0.000 0.933 28 D CB 0.630 41.424 40.800 -0.011 0.000 1.038 28 D HN 0.293 nan 8.370 nan 0.000 0.513 29 I N 1.875 122.440 120.570 -0.007 0.000 2.500 29 I HA -0.178 3.992 4.170 -0.001 0.000 0.252 29 I C 2.084 178.198 176.117 -0.006 0.000 1.142 29 I CA 0.779 62.075 61.300 -0.006 0.000 1.451 29 I CB -0.622 37.375 38.000 -0.005 0.000 1.093 29 I HN 0.340 nan 8.210 nan 0.000 0.430 30 S N 0.343 116.039 115.700 -0.006 0.000 2.371 30 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 30 S C 2.259 176.856 174.600 -0.007 0.000 1.029 30 S CA 0.784 58.981 58.200 -0.005 0.000 0.978 30 S CB -1.214 61.983 63.200 -0.004 0.000 0.833 30 S HN 0.392 nan 8.310 nan 0.000 0.466 31 G N 2.233 111.028 108.800 -0.009 0.000 2.574 31 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 31 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 31 G C 1.440 176.334 174.900 -0.011 0.000 1.173 31 G CA 1.637 46.730 45.100 -0.012 0.000 0.772 31 G HN 0.516 nan 8.290 nan 0.000 0.585 32 V N 1.603 121.510 119.914 -0.010 0.000 2.453 32 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 32 V C 3.172 179.261 176.094 -0.008 0.000 1.048 32 V CA 2.252 64.546 62.300 -0.010 0.000 1.049 32 V CB -0.471 31.346 31.823 -0.010 0.000 0.672 32 V HN 0.640 nan 8.190 nan 0.000 0.457 33 S N -0.322 115.375 115.700 -0.006 0.000 2.402 33 S HA -0.260 4.209 4.470 -0.001 0.000 0.229 33 S C 1.952 176.552 174.600 -0.001 0.000 1.021 33 S CA 1.489 59.687 58.200 -0.003 0.000 0.974 33 S CB -0.382 62.817 63.200 -0.002 0.000 0.800 33 S HN 0.642 nan 8.310 nan 0.000 0.484 34 Q N 0.294 120.092 119.800 -0.003 0.000 2.002 34 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 34 Q C 2.224 178.223 176.000 -0.002 0.000 0.988 34 Q CA 1.809 57.611 55.803 -0.002 0.000 0.843 34 Q CB -0.314 28.421 28.738 -0.006 0.000 0.908 34 Q HN 0.486 nan 8.270 nan 0.000 0.420 35 I N 0.771 121.337 120.570 -0.006 0.000 2.226 35 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 35 I C 2.105 178.221 176.117 -0.001 0.000 1.100 35 I CA 1.385 62.681 61.300 -0.006 0.000 1.374 35 I CB -0.492 37.502 38.000 -0.011 0.000 1.057 35 I HN 0.341 nan 8.210 nan 0.000 0.413 36 L N 0.036 121.257 121.223 -0.002 0.000 2.046 36 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 36 L C 2.526 179.398 176.870 0.003 0.000 1.077 36 L CA 1.251 56.090 54.840 -0.001 0.000 0.747 36 L CB -0.594 41.462 42.059 -0.004 0.000 0.896 36 L HN 0.209 nan 8.230 nan 0.000 0.432 37 K N -0.002 120.401 120.400 0.005 0.000 2.032 37 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 37 K C 2.192 178.802 176.600 0.017 0.000 1.048 37 K CA 1.540 57.834 56.287 0.012 0.000 0.927 37 K CB -0.192 32.316 32.500 0.014 0.000 0.712 37 K HN 0.299 nan 8.250 nan 0.000 0.441 38 A N 1.369 124.199 122.820 0.015 0.000 1.859 38 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 38 A C 2.079 179.671 177.584 0.014 0.000 1.198 38 A CA 1.832 53.881 52.037 0.019 0.000 0.629 38 A CB -0.725 18.283 19.000 0.013 0.000 0.830 38 A HN 0.280 nan 8.150 nan 0.000 0.446 39 I N -0.321 120.253 120.570 0.008 0.000 2.546 39 I HA -0.144 4.025 4.170 -0.001 0.000 0.255 39 I C 2.768 178.884 176.117 -0.003 0.000 1.163 39 I CA 0.767 62.069 61.300 0.004 0.000 1.457 39 I CB -0.325 37.680 38.000 0.008 0.000 1.092 39 I HN 0.324 nan 8.210 nan 0.000 0.434 40 A N 0.352 123.173 122.820 0.001 0.000 2.019 40 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 40 A C 1.072 178.652 177.584 -0.007 0.000 1.164 40 A CA 0.928 52.964 52.037 -0.002 0.000 0.644 40 A CB -0.761 18.240 19.000 0.003 0.000 0.805 40 A HN 0.462 nan 8.150 nan 0.000 0.449 41 D N -0.736 119.661 120.400 -0.006 0.000 2.493 41 D HA 0.107 4.746 4.640 -0.001 0.000 0.240 41 D C 1.128 177.398 176.300 -0.050 0.000 1.142 41 D CA 0.369 54.361 54.000 -0.013 0.000 0.872 41 D CB 0.571 41.370 40.800 -0.002 0.000 1.173 41 D HN 0.272 nan 8.370 nan 0.000 0.467 42 E N 3.089 123.264 120.200 -0.041 0.000 2.132 42 E HA -0.347 4.002 4.350 -0.001 0.000 0.218 42 E C 1.091 177.633 176.600 -0.097 0.000 1.058 42 E CA 2.457 58.826 56.400 -0.051 0.000 0.882 42 E CB -0.151 29.532 29.700 -0.028 0.000 0.774 42 E HN 0.738 nan 8.360 nan 0.000 0.467 43 N N -1.173 117.417 118.700 -0.183 0.000 2.250 43 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 43 N C 1.805 177.100 175.510 -0.358 0.000 1.017 43 N CA 0.652 53.522 53.050 -0.300 0.000 0.866 43 N CB 0.002 38.212 38.487 -0.461 0.000 0.985 43 N HN 0.045 nan 8.380 nan 0.000 0.429 44 R N 0.646 120.915 120.500 -0.384 0.000 2.115 44 R HA 0.036 4.376 4.340 -0.001 0.000 0.230 44 R C 2.171 178.421 176.300 -0.082 0.000 1.111 44 R CA 1.090 57.068 56.100 -0.202 0.000 0.976 44 R CB -0.159 30.078 30.300 -0.106 0.000 0.870 44 R HN 0.198 nan 8.270 nan 0.000 0.445 45 A N 1.638 124.419 122.820 -0.065 0.000 1.897 45 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 45 A C 1.856 179.453 177.584 0.022 0.000 1.181 45 A CA 1.158 53.187 52.037 -0.013 0.000 0.620 45 A CB -0.181 18.806 19.000 -0.022 0.000 0.821 45 A HN 0.164 nan 8.150 nan 0.000 0.443 46 K N -0.291 120.108 120.400 -0.003 0.000 2.032 46 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 46 K C 1.842 178.481 176.600 0.064 0.000 1.048 46 K CA 1.661 57.977 56.287 0.047 0.000 0.927 46 K CB -0.475 32.033 32.500 0.014 0.000 0.712 46 K HN 0.528 nan 8.250 nan 0.000 0.441 47 I N 1.138 121.709 120.570 0.000 0.000 2.127 47 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 47 I C 2.292 178.420 176.117 0.019 0.000 1.075 47 I CA 1.487 62.783 61.300 -0.006 0.000 1.334 47 I CB -0.730 37.244 38.000 -0.044 0.000 1.040 47 I HN 0.212 nan 8.210 nan 0.000 0.405 48 T N 0.073 114.644 114.554 0.029 0.000 2.653 48 T HA -0.319 4.030 4.350 -0.001 0.000 0.268 48 T C 1.756 176.510 174.700 0.091 0.000 1.035 48 T CA 2.211 64.344 62.100 0.054 0.000 1.154 48 T CB -0.625 68.275 68.868 0.054 0.000 0.862 48 T HN 0.408 nan 8.240 nan 0.000 0.441 49 Y N 2.076 122.371 120.300 -0.008 0.000 2.163 49 Y HA 0.097 4.646 4.550 -0.001 0.000 0.288 49 Y C 2.512 178.415 175.900 0.004 0.000 1.136 49 Y CA 0.709 58.808 58.100 -0.001 0.000 1.147 49 Y CB -0.943 37.514 38.460 -0.004 0.000 0.987 49 Y HN 0.188 nan 8.280 nan 0.000 0.509 50 A N 1.239 124.005 122.820 -0.090 0.000 1.882 50 A HA -0.313 4.006 4.320 -0.001 0.000 0.220 50 A C 2.187 179.675 177.584 -0.160 0.000 1.253 50 A CA 2.614 54.566 52.037 -0.140 0.000 0.664 50 A CB -1.572 17.412 19.000 -0.026 0.000 0.838 50 A HN 0.580 nan 8.150 nan 0.000 0.460 51 L N -0.757 120.421 121.223 -0.074 0.000 2.556 51 L HA -0.257 4.083 4.340 -0.001 0.000 0.230 51 L C 2.145 178.972 176.870 -0.072 0.000 1.163 51 L CA 0.786 55.601 54.840 -0.041 0.000 0.819 51 L CB -0.777 41.291 42.059 0.016 0.000 0.939 51 L HN 0.603 nan 8.230 nan 0.000 0.452 52 C N -1.450 117.756 119.300 -0.157 0.000 2.527 52 C HA 0.018 4.478 4.460 -0.001 0.000 0.280 52 C C 2.621 177.508 174.990 -0.172 0.000 1.353 52 C CA -0.301 58.630 59.018 -0.146 0.000 1.749 52 C CB -0.139 27.518 27.740 -0.137 0.000 2.088 52 C HN 0.521 nan 8.230 nan 0.000 0.508 53 Q N 1.325 120.966 119.800 -0.266 0.000 2.123 53 Q HA 0.097 4.436 4.340 -0.001 0.000 0.196 53 Q C -0.315 175.619 176.000 -0.111 0.000 0.958 53 Q CA 1.217 56.898 55.803 -0.203 0.000 0.841 53 Q CB -0.248 28.324 28.738 -0.276 0.000 0.915 53 Q HN 0.638 nan 8.270 nan 0.000 0.455 54 D N -0.189 120.153 120.400 -0.095 0.000 2.498 54 D HA 0.117 4.757 4.640 -0.001 0.000 0.247 54 D C 0.483 176.770 176.300 -0.022 0.000 1.070 54 D CA -0.365 53.608 54.000 -0.046 0.000 0.842 54 D CB 1.946 42.727 40.800 -0.031 0.000 1.361 54 D HN -0.158 nan 8.370 nan 0.000 0.484 55 E N 1.823 122.018 120.200 -0.009 0.000 2.068 55 E HA -0.230 4.120 4.350 -0.001 0.000 0.207 55 E C -0.310 176.305 176.600 0.026 0.000 1.032 55 E CA 1.695 58.098 56.400 0.006 0.000 0.839 55 E CB 0.203 29.907 29.700 0.007 0.000 0.758 55 E HN 0.531 nan 8.360 nan 0.000 0.457 56 E N -1.178 119.042 120.200 0.034 0.000 2.291 56 E HA 0.456 4.806 4.350 -0.001 0.000 0.276 56 E C -1.537 175.106 176.600 0.072 0.000 0.896 56 E CA -0.347 56.091 56.400 0.063 0.000 0.774 56 E CB 1.190 30.918 29.700 0.047 0.000 1.227 56 E HN 0.098 nan 8.360 nan 0.000 0.413 57 L N 2.630 123.925 121.223 0.120 0.000 2.354 57 L HA 0.656 4.996 4.340 -0.001 0.000 0.264 57 L C -0.044 176.945 176.870 0.199 0.000 1.008 57 L CA -1.258 53.653 54.840 0.118 0.000 0.819 57 L CB 1.553 43.663 42.059 0.085 0.000 1.339 57 L HN 0.725 nan 8.230 nan 0.000 0.420 58 C N -0.192 119.198 119.300 0.150 0.000 2.328 58 C HA 0.439 4.898 4.460 -0.001 0.000 0.378 58 C C 1.784 176.875 174.990 0.169 0.000 1.249 58 C CA -0.532 58.601 59.018 0.191 0.000 2.204 58 C CB 1.358 29.153 27.740 0.091 0.000 2.218 58 C HN 0.753 nan 8.230 nan 0.000 0.564 59 V N 0.907 120.929 119.914 0.179 0.000 2.490 59 V HA -0.145 3.975 4.120 -0.001 0.000 0.250 59 V C 2.235 178.352 176.094 0.038 0.000 1.061 59 V CA 2.771 65.117 62.300 0.076 0.000 1.064 59 V CB -0.775 31.103 31.823 0.091 0.000 0.670 59 V HN 1.105 nan 8.190 nan 0.000 0.461 60 C N -0.145 119.182 119.300 0.044 0.000 2.500 60 C HA -0.038 4.421 4.460 -0.001 0.000 0.279 60 C C 2.329 177.335 174.990 0.027 0.000 1.288 60 C CA 0.707 59.742 59.018 0.028 0.000 1.710 60 C CB -1.137 26.618 27.740 0.024 0.000 2.052 60 C HN 0.623 nan 8.230 nan 0.000 0.488 61 D N 1.365 121.785 120.400 0.033 0.000 2.127 61 D HA -0.153 4.486 4.640 -0.001 0.000 0.190 61 D C 1.813 178.126 176.300 0.023 0.000 1.000 61 D CA 1.423 55.440 54.000 0.029 0.000 0.839 61 D CB -0.516 40.306 40.800 0.037 0.000 0.955 61 D HN 0.437 nan 8.370 nan 0.000 0.446 62 I N 0.987 121.570 120.570 0.020 0.000 2.118 62 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 62 I C 2.436 178.561 176.117 0.013 0.000 1.070 62 I CA 1.537 62.840 61.300 0.004 0.000 1.327 62 I CB -0.272 37.707 38.000 -0.034 0.000 1.034 62 I HN -0.040 nan 8.210 nan 0.000 0.405 63 A N 0.100 122.930 122.820 0.017 0.000 2.019 63 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 63 A C 2.062 179.661 177.584 0.024 0.000 1.164 63 A CA 2.040 54.092 52.037 0.025 0.000 0.644 63 A CB -0.615 18.399 19.000 0.022 0.000 0.805 63 A HN 0.461 nan 8.150 nan 0.000 0.449 64 N N -0.003 118.710 118.700 0.021 0.000 2.251 64 N HA -0.054 4.686 4.740 -0.001 0.000 0.181 64 N C 1.543 177.065 175.510 0.020 0.000 1.019 64 N CA 0.999 54.061 53.050 0.019 0.000 0.862 64 N CB -0.237 38.260 38.487 0.017 0.000 0.992 64 N HN 0.263 nan 8.380 nan 0.000 0.429 65 I N 1.411 121.994 120.570 0.020 0.000 2.113 65 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 65 I C 2.028 178.159 176.117 0.024 0.000 1.057 65 I CA 1.272 62.586 61.300 0.023 0.000 1.314 65 I CB -1.352 36.662 38.000 0.023 0.000 1.022 65 I HN 0.217 nan 8.210 nan 0.000 0.408 66 L N 0.019 121.257 121.223 0.024 0.000 2.418 66 L HA 0.113 4.452 4.340 -0.001 0.000 0.218 66 L C 1.309 178.196 176.870 0.027 0.000 1.125 66 L CA 0.619 55.474 54.840 0.026 0.000 0.835 66 L CB -0.655 41.424 42.059 0.033 0.000 0.953 66 L HN 0.541 nan 8.230 nan 0.000 0.454 67 G N 1.554 110.369 108.800 0.026 0.000 2.351 67 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.297 67 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.297 67 G C -0.082 174.834 174.900 0.027 0.000 1.054 67 G CA 0.360 45.474 45.100 0.023 0.000 1.123 67 G HN 0.279 nan 8.290 nan 0.000 0.512 68 V N -2.935 116.999 119.914 0.033 0.000 3.155 68 V HA 0.977 5.097 4.120 -0.001 0.000 0.313 68 V C 0.758 176.867 176.094 0.026 0.000 1.162 68 V CA -0.208 62.114 62.300 0.037 0.000 1.048 68 V CB 1.503 33.367 31.823 0.068 0.000 1.092 68 V HN 1.271 nan 8.190 nan 0.000 0.447 69 T N -1.382 113.183 114.554 0.019 0.000 2.868 69 T HA 0.447 4.796 4.350 -0.001 0.000 0.292 69 T C 1.157 175.865 174.700 0.014 0.000 1.028 69 T CA -0.120 61.987 62.100 0.011 0.000 1.059 69 T CB 0.614 69.483 68.868 0.002 0.000 0.991 69 T HN 0.602 nan 8.240 nan 0.000 0.531 70 I N 1.063 121.640 120.570 0.011 0.000 2.454 70 I HA -0.117 4.053 4.170 -0.001 0.000 0.254 70 I C 2.871 178.994 176.117 0.011 0.000 1.156 70 I CA 1.352 62.660 61.300 0.013 0.000 1.433 70 I CB -0.817 37.190 38.000 0.011 0.000 1.082 70 I HN 0.854 nan 8.210 nan 0.000 0.432 71 A N 0.797 123.620 122.820 0.005 0.000 2.067 71 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 71 A C 2.036 179.620 177.584 -0.000 0.000 1.158 71 A CA 1.847 53.885 52.037 0.003 0.000 0.661 71 A CB -0.618 18.378 19.000 -0.007 0.000 0.801 71 A HN 0.435 nan 8.150 nan 0.000 0.452 72 N N 0.278 118.974 118.700 -0.006 0.000 2.173 72 N HA 0.007 4.746 4.740 -0.001 0.000 0.184 72 N C 1.817 177.332 175.510 0.009 0.000 1.025 72 N CA 1.605 54.637 53.050 -0.030 0.000 0.852 72 N CB -0.403 38.075 38.487 -0.014 0.000 0.998 72 N HN 0.279 nan 8.380 nan 0.000 0.427 73 A N -0.173 122.683 122.820 0.059 0.000 1.927 73 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 73 A C 2.350 179.946 177.584 0.020 0.000 1.185 73 A CA 2.328 54.404 52.037 0.066 0.000 0.639 73 A CB -1.044 17.970 19.000 0.023 0.000 0.820 73 A HN 0.391 nan 8.150 nan 0.000 0.451 74 S N -1.914 113.792 115.700 0.011 0.000 2.387 74 S HA -0.074 4.396 4.470 -0.001 0.000 0.226 74 S C 1.808 176.415 174.600 0.011 0.000 1.026 74 S CA 1.200 59.401 58.200 0.002 0.000 0.972 74 S CB -0.484 62.726 63.200 0.017 0.000 0.814 74 S HN 0.876 nan 8.310 nan 0.000 0.477 75 H N 1.823 120.849 119.070 -0.074 0.000 2.253 75 H HA -0.153 4.403 4.556 -0.001 0.000 0.296 75 H C 2.146 177.428 175.328 -0.075 0.000 1.067 75 H CA 2.357 58.343 56.048 -0.103 0.000 1.245 75 H CB -0.427 29.220 29.762 -0.192 0.000 1.364 75 H HN 0.344 nan 8.280 nan 0.000 0.494 76 H N 0.075 119.181 119.070 0.060 0.000 2.325 76 H HA -0.175 4.381 4.556 -0.001 0.000 0.293 76 H C 2.669 177.943 175.328 -0.090 0.000 1.106 76 H CA 1.811 57.849 56.048 -0.017 0.000 1.247 76 H CB -0.656 29.123 29.762 0.029 0.000 1.359 76 H HN 0.373 nan 8.280 nan 0.000 0.488 77 L N -0.069 121.171 121.223 0.028 0.000 2.131 77 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 77 L C 3.166 180.059 176.870 0.038 0.000 1.092 77 L CA 1.509 56.311 54.840 -0.062 0.000 0.759 77 L CB -0.398 41.474 42.059 -0.311 0.000 0.903 77 L HN 0.268 nan 8.230 nan 0.000 0.435 78 R N -0.271 120.235 120.500 0.010 0.000 2.075 78 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 78 R C 2.143 178.473 176.300 0.049 0.000 1.126 78 R CA 1.937 58.078 56.100 0.069 0.000 0.963 78 R CB -1.995 28.305 30.300 -0.001 0.000 0.858 78 R HN 0.347 nan 8.270 nan 0.000 0.435 79 T N 1.811 116.313 114.554 -0.086 0.000 2.544 79 T HA -0.192 4.157 4.350 -0.001 0.000 0.264 79 T C 2.090 176.810 174.700 0.034 0.000 1.096 79 T CA 1.806 63.876 62.100 -0.051 0.000 1.181 79 T CB -0.452 68.374 68.868 -0.070 0.000 0.864 79 T HN 0.352 nan 8.240 nan 0.000 0.415 80 L N -0.563 120.695 121.223 0.058 0.000 2.042 80 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 80 L C 2.426 179.362 176.870 0.110 0.000 1.076 80 L CA 1.686 56.568 54.840 0.070 0.000 0.749 80 L CB -0.677 41.418 42.059 0.061 0.000 0.893 80 L HN 0.297 nan 8.230 nan 0.000 0.432 81 Y N 1.255 121.588 120.300 0.055 0.000 2.081 81 Y HA -0.319 4.230 4.550 -0.001 0.000 0.280 81 Y C 2.644 178.567 175.900 0.039 0.000 1.163 81 Y CA 1.676 59.824 58.100 0.080 0.000 1.135 81 Y CB -0.245 38.319 38.460 0.174 0.000 0.970 81 Y HN -0.016 nan 8.280 nan 0.000 0.498 82 K N -0.670 119.717 120.400 -0.022 0.000 2.127 82 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 82 K C 1.664 178.176 176.600 -0.147 0.000 1.047 82 K CA 1.726 57.948 56.287 -0.108 0.000 0.927 82 K CB -0.114 32.382 32.500 -0.006 0.000 0.716 82 K HN 0.412 nan 8.250 nan 0.000 0.450 83 Q N -1.100 118.643 119.800 -0.094 0.000 2.319 83 Q HA 0.078 4.418 4.340 -0.001 0.000 0.202 83 Q C 0.891 176.837 176.000 -0.089 0.000 0.896 83 Q CA 0.613 56.372 55.803 -0.072 0.000 0.942 83 Q CB 1.389 30.108 28.738 -0.031 0.000 1.083 83 Q HN 0.539 nan 8.270 nan 0.000 0.510 84 G N 0.491 109.205 108.800 -0.144 0.000 2.162 84 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 84 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 84 G C 0.983 175.851 174.900 -0.052 0.000 0.976 84 G CA 0.584 45.602 45.100 -0.137 0.000 0.655 84 G HN 0.303 nan 8.290 nan 0.000 0.533 85 V N -0.397 119.507 119.914 -0.017 0.000 2.490 85 V HA 0.110 4.229 4.120 -0.001 0.000 0.250 85 V C 1.622 177.748 176.094 0.053 0.000 1.061 85 V CA 1.905 64.215 62.300 0.017 0.000 1.064 85 V CB -0.486 31.352 31.823 0.024 0.000 0.670 85 V HN 1.421 nan 8.190 nan 0.000 0.461 86 V N -1.756 118.219 119.914 0.102 0.000 2.789 86 V HA 0.749 4.868 4.120 -0.001 0.000 0.311 86 V C -0.986 175.266 176.094 0.263 0.000 1.073 86 V CA -0.919 61.495 62.300 0.189 0.000 0.921 86 V CB 1.979 33.958 31.823 0.261 0.000 1.009 86 V HN 0.215 nan 8.190 nan 0.000 0.426 87 N N 1.822 120.628 118.700 0.177 0.000 2.457 87 N HA 0.868 5.607 4.740 -0.001 0.000 0.290 87 N C -0.822 174.686 175.510 -0.003 0.000 1.232 87 N CA -0.575 52.499 53.050 0.040 0.000 0.852 87 N CB 2.144 40.571 38.487 -0.100 0.000 1.313 87 N HN 0.839 nan 8.380 nan 0.000 0.522 88 F N -1.636 118.289 119.950 -0.041 0.000 2.679 88 F HA 0.754 5.281 4.527 -0.000 0.000 0.341 88 F C -0.063 175.636 175.800 -0.169 0.000 1.095 88 F CA -1.107 56.734 58.000 -0.264 0.000 1.004 88 F CB 1.160 39.709 39.000 -0.751 0.000 1.388 88 F HN 0.517 nan 8.300 nan 0.000 0.505 97 Y N 0.947 121.315 120.300 0.114 0.000 2.301 97 Y HA 0.539 5.089 4.550 -0.001 0.000 0.328 97 Y C 1.058 177.009 175.900 0.085 0.000 1.242 97 Y CA 0.226 58.410 58.100 0.139 0.000 1.323 97 Y CB 1.705 40.236 38.460 0.119 0.000 1.266 97 Y HN 0.528 nan 8.280 nan 0.000 0.527 98 S N 0.702 116.562 115.700 0.267 0.000 2.656 98 S HA 0.602 5.071 4.470 -0.001 0.000 0.273 98 S C -1.347 173.330 174.600 0.127 0.000 1.168 98 S CA -1.245 57.042 58.200 0.145 0.000 0.817 98 S CB 0.870 64.119 63.200 0.081 0.000 1.146 98 S HN 0.517 nan 8.310 nan 0.000 0.475 99 L N 1.370 122.637 121.223 0.073 0.000 2.426 99 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 99 L C 1.664 178.560 176.870 0.043 0.000 1.169 99 L CA -0.038 54.835 54.840 0.055 0.000 0.836 99 L CB 0.356 42.434 42.059 0.031 0.000 1.112 99 L HN 1.124 nan 8.230 nan 0.000 0.465 100 G N 1.630 110.453 108.800 0.038 0.000 2.956 100 G HA2 0.380 4.339 3.960 -0.001 0.000 0.207 100 G HA3 0.380 4.339 3.960 -0.001 0.000 0.207 100 G C 0.505 175.402 174.900 -0.004 0.000 1.162 100 G CA 0.650 45.757 45.100 0.013 0.000 0.796 100 G HN 0.885 nan 8.290 nan 0.000 0.527 101 G N -0.754 108.048 108.800 0.003 0.000 2.376 101 G HA2 0.274 4.233 3.960 -0.001 0.000 0.302 101 G HA3 0.274 4.233 3.960 -0.001 0.000 0.302 101 G C -0.044 174.858 174.900 0.002 0.000 1.586 101 G CA 0.124 45.222 45.100 -0.003 0.000 0.907 101 G HN 0.045 nan 8.290 nan 0.000 0.655 102 E N 0.297 120.497 120.200 0.001 0.000 2.409 102 E HA 0.106 4.456 4.350 -0.001 0.000 0.198 102 E C 2.269 178.872 176.600 0.006 0.000 1.024 102 E CA 2.405 58.807 56.400 0.004 0.000 0.861 102 E CB 0.008 29.710 29.700 0.002 0.000 0.788 102 E HN 0.826 nan 8.360 nan 0.000 0.521 103 A N 0.153 122.974 122.820 0.003 0.000 1.970 103 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 103 A C 2.081 179.669 177.584 0.007 0.000 1.170 103 A CA 0.930 52.968 52.037 0.003 0.000 0.645 103 A CB -0.395 18.604 19.000 -0.002 0.000 0.816 103 A HN 0.335 nan 8.150 nan 0.000 0.447 104 I N -0.015 120.560 120.570 0.009 0.000 2.286 104 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 104 I C 3.174 179.306 176.117 0.026 0.000 1.115 104 I CA 1.623 62.933 61.300 0.016 0.000 1.392 104 I CB -0.366 37.645 38.000 0.017 0.000 1.065 104 I HN 0.417 nan 8.210 nan 0.000 0.418 105 R N 0.557 121.071 120.500 0.024 0.000 2.062 105 R HA -0.162 4.177 4.340 -0.001 0.000 0.231 105 R C 2.027 178.351 176.300 0.039 0.000 1.136 105 R CA 1.704 57.823 56.100 0.032 0.000 0.948 105 R CB -1.631 28.681 30.300 0.019 0.000 0.845 105 R HN 0.484 nan 8.270 nan 0.000 0.430 106 Q N 0.181 119.997 119.800 0.027 0.000 2.065 106 Q HA -0.225 4.114 4.340 -0.001 0.000 0.213 106 Q C 2.341 178.356 176.000 0.025 0.000 1.012 106 Q CA 2.190 58.008 55.803 0.024 0.000 0.876 106 Q CB -0.644 28.103 28.738 0.014 0.000 0.954 106 Q HN 0.647 nan 8.270 nan 0.000 0.413 107 I N 0.003 120.585 120.570 0.020 0.000 2.151 107 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 107 I C 2.542 178.677 176.117 0.029 0.000 1.080 107 I CA 1.355 62.665 61.300 0.017 0.000 1.339 107 I CB -0.245 37.762 38.000 0.012 0.000 1.039 107 I HN 0.313 nan 8.210 nan 0.000 0.409 108 M N 0.036 119.665 119.600 0.049 0.000 2.175 108 M HA -0.160 4.319 4.480 -0.001 0.000 0.264 108 M C 2.066 178.412 176.300 0.076 0.000 1.063 108 M CA 1.881 57.226 55.300 0.074 0.000 1.119 108 M CB -0.171 32.508 32.600 0.132 0.000 1.377 108 M HN 0.057 nan 8.290 nan 0.000 0.415 109 M N -0.255 119.390 119.600 0.076 0.000 2.236 109 M HA -0.016 4.464 4.480 -0.001 0.000 0.266 109 M C 1.954 178.283 176.300 0.048 0.000 1.070 109 M CA 1.049 56.392 55.300 0.071 0.000 1.137 109 M CB -1.279 31.362 32.600 0.068 0.000 1.378 109 M HN 0.220 nan 8.290 nan 0.000 0.426 110 I N 0.611 121.204 120.570 0.038 0.000 2.335 110 I HA -0.181 3.988 4.170 -0.001 0.000 0.251 110 I C 2.526 178.667 176.117 0.039 0.000 1.129 110 I CA 1.402 62.721 61.300 0.031 0.000 1.402 110 I CB -1.922 36.087 38.000 0.014 0.000 1.069 110 I HN 0.155 nan 8.210 nan 0.000 0.424 111 A N 0.783 123.621 122.820 0.031 0.000 1.878 111 A HA -0.004 4.315 4.320 -0.001 0.000 0.213 111 A C 2.383 179.992 177.584 0.042 0.000 1.192 111 A CA 0.498 52.553 52.037 0.029 0.000 0.619 111 A CB -0.710 18.297 19.000 0.011 0.000 0.837 111 A HN 0.311 nan 8.150 nan 0.000 0.446 112 L N -0.234 120.998 121.223 0.015 0.000 1.991 112 L HA -0.337 4.003 4.340 -0.001 0.000 0.221 112 L C 3.127 180.009 176.870 0.020 0.000 1.079 112 L CA 1.562 56.398 54.840 -0.006 0.000 0.778 112 L CB -0.849 41.191 42.059 -0.031 0.000 0.893 112 L HN 0.460 nan 8.230 nan 0.000 0.437 113 A N -0.707 122.135 122.820 0.038 0.000 1.881 113 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 113 A C 1.204 178.828 177.584 0.068 0.000 1.215 113 A CA 1.490 53.554 52.037 0.046 0.000 0.648 113 A CB -1.207 17.824 19.000 0.051 0.000 0.832 113 A HN 0.572 nan 8.150 nan 0.000 0.455 114 H N 0.039 119.106 119.070 -0.006 0.000 3.034 114 H HA 0.406 4.961 4.556 -0.001 0.000 0.324 114 H C 0.821 176.142 175.328 -0.011 0.000 1.015 114 H CA 1.244 57.288 56.048 -0.007 0.000 1.429 114 H CB -0.212 29.546 29.762 -0.006 0.000 1.429 114 H HN 0.939 nan 8.280 nan 0.000 0.585 115 K N 0.000 120.187 120.400 -0.354 0.000 2.780 115 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 115 K CA 0.000 56.139 56.287 -0.246 0.000 0.838 115 K CB 0.000 32.322 32.500 -0.298 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543