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 1irj_1_H DATA FIRST_RESID 2 DATA SEQUENCE TCKMSQLERN IETIINTFHQ YSVKLGHPDT LNQGEFKELV RKDLQNFLKK DATA SEQUENCE ENKNEKVIEH IMEDLDTNAD KQLSFEEFIM LMARL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 C N 2.250 121.551 119.300 0.002 0.000 2.594 3 C HA 0.344 4.804 4.460 0.000 0.000 0.265 3 C C 1.255 176.247 174.990 0.003 0.000 1.351 3 C CA -0.284 58.735 59.018 0.001 0.000 1.744 3 C CB -1.273 26.467 27.740 0.000 0.000 1.890 3 C HN 0.726 nan 8.230 nan 0.000 0.551 4 K N 1.669 122.071 120.400 0.004 0.000 2.489 4 K HA 0.175 4.495 4.320 0.000 0.000 0.278 4 K C -0.285 176.320 176.600 0.008 0.000 1.000 4 K CA 0.749 57.040 56.287 0.006 0.000 1.012 4 K CB 0.259 32.763 32.500 0.006 0.000 0.903 4 K HN 0.388 nan 8.250 nan 0.000 0.485 5 M N 2.312 121.918 119.600 0.010 0.000 2.598 5 M HA 0.165 4.645 4.480 0.000 0.000 0.317 5 M C 0.077 176.386 176.300 0.015 0.000 1.179 5 M CA -0.824 54.484 55.300 0.013 0.000 0.936 5 M CB 2.156 34.764 32.600 0.015 0.000 1.713 5 M HN 0.727 nan 8.290 nan 0.000 0.460 6 S N 0.249 115.960 115.700 0.017 0.000 2.645 6 S HA 0.132 4.602 4.470 0.000 0.000 0.266 6 S C 0.685 175.299 174.600 0.022 0.000 1.258 6 S CA -0.486 57.725 58.200 0.018 0.000 0.990 6 S CB 1.209 64.421 63.200 0.019 0.000 0.967 6 S HN 0.877 nan 8.310 nan 0.000 0.556 7 Q N -0.583 119.231 119.800 0.023 0.000 2.135 7 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 7 Q C 1.880 177.900 176.000 0.034 0.000 0.981 7 Q CA 1.483 57.303 55.803 0.027 0.000 0.856 7 Q CB -0.334 28.419 28.738 0.026 0.000 0.902 7 Q HN 0.768 nan 8.270 nan 0.000 0.425 8 L N 1.002 122.245 121.223 0.033 0.000 2.046 8 L HA -0.155 4.185 4.340 0.000 0.000 0.208 8 L C 1.734 178.630 176.870 0.044 0.000 1.077 8 L CA 1.967 56.831 54.840 0.039 0.000 0.747 8 L CB -0.364 41.715 42.059 0.034 0.000 0.896 8 L HN 0.224 nan 8.230 nan 0.000 0.432 9 E N -0.995 119.227 120.200 0.037 0.000 2.153 9 E HA -0.196 4.154 4.350 0.000 0.000 0.194 9 E C 2.171 178.796 176.600 0.041 0.000 0.988 9 E CA 0.779 57.201 56.400 0.037 0.000 0.811 9 E CB -0.057 29.660 29.700 0.028 0.000 0.746 9 E HN 0.352 nan 8.360 nan 0.000 0.466 10 R N 0.610 121.133 120.500 0.039 0.000 2.090 10 R HA -0.016 4.324 4.340 0.000 0.000 0.228 10 R C 1.784 178.118 176.300 0.056 0.000 1.110 10 R CA 0.942 57.067 56.100 0.041 0.000 0.973 10 R CB -0.775 29.546 30.300 0.035 0.000 0.869 10 R HN 0.300 nan 8.270 nan 0.000 0.440 11 N N 0.525 119.261 118.700 0.061 0.000 2.043 11 N HA -0.136 4.604 4.740 0.000 0.000 0.193 11 N C 1.969 177.539 175.510 0.100 0.000 1.037 11 N CA 1.304 54.401 53.050 0.077 0.000 0.851 11 N CB -0.186 38.345 38.487 0.073 0.000 1.027 11 N HN 0.106 nan 8.380 nan 0.000 0.422 12 I N 1.191 121.818 120.570 0.095 0.000 2.127 12 I HA -0.284 3.886 4.170 0.000 0.000 0.241 12 I C 2.611 178.800 176.117 0.120 0.000 1.075 12 I CA 1.226 62.598 61.300 0.120 0.000 1.334 12 I CB -0.356 37.703 38.000 0.099 0.000 1.040 12 I HN 0.283 nan 8.210 nan 0.000 0.405 13 E N 0.613 120.861 120.200 0.080 0.000 2.130 13 E HA -0.259 4.091 4.350 0.000 0.000 0.196 13 E C 2.010 178.661 176.600 0.085 0.000 0.998 13 E CA 2.095 58.532 56.400 0.060 0.000 0.806 13 E CB 0.008 29.730 29.700 0.037 0.000 0.738 13 E HN 0.433 nan 8.360 nan 0.000 0.459 14 T N 1.360 115.974 114.554 0.100 0.000 2.746 14 T HA -0.118 4.232 4.350 0.000 0.000 0.267 14 T C 1.831 176.639 174.700 0.181 0.000 1.039 14 T CA 1.180 63.350 62.100 0.118 0.000 1.142 14 T CB -0.056 68.873 68.868 0.102 0.000 0.866 14 T HN 0.170 nan 8.240 nan 0.000 0.444 15 I N 1.106 121.811 120.570 0.225 0.000 2.179 15 I HA -0.082 4.088 4.170 0.000 0.000 0.242 15 I C 2.363 178.730 176.117 0.418 0.000 1.088 15 I CA 1.233 62.741 61.300 0.347 0.000 1.357 15 I CB -1.235 36.990 38.000 0.376 0.000 1.051 15 I HN 0.284 nan 8.210 nan 0.000 0.409 16 I N 0.990 121.736 120.570 0.293 0.000 2.179 16 I HA -0.311 3.859 4.170 0.000 0.000 0.242 16 I C 2.227 178.506 176.117 0.271 0.000 1.088 16 I CA 1.317 62.705 61.300 0.146 0.000 1.357 16 I CB -0.485 37.487 38.000 -0.047 0.000 1.051 16 I HN 0.266 nan 8.210 nan 0.000 0.409 17 N N 0.309 119.112 118.700 0.171 0.000 2.188 17 N HA -0.116 4.624 4.740 0.000 0.000 0.184 17 N C 1.845 177.462 175.510 0.177 0.000 1.018 17 N CA 1.612 54.744 53.050 0.136 0.000 0.858 17 N CB -0.576 37.949 38.487 0.063 0.000 0.989 17 N HN 0.310 nan 8.380 nan 0.000 0.426 18 T N 0.964 115.648 114.554 0.218 0.000 2.737 18 T HA -0.093 4.257 4.350 0.000 0.000 0.265 18 T C 1.654 176.525 174.700 0.285 0.000 1.038 18 T CA 0.694 62.938 62.100 0.240 0.000 1.144 18 T CB -0.479 68.551 68.868 0.271 0.000 0.866 18 T HN 0.202 nan 8.240 nan 0.000 0.434 19 F N 1.832 121.865 119.950 0.139 0.000 2.065 19 F HA -0.222 4.306 4.527 0.000 0.000 0.298 19 F C 2.283 178.060 175.800 -0.039 0.000 1.112 19 F CA 1.750 59.732 58.000 -0.029 0.000 1.212 19 F CB -0.533 38.490 39.000 0.038 0.000 0.975 19 F HN 0.255 nan 8.300 nan 0.000 0.476 20 H N -0.583 118.538 119.070 0.086 0.000 2.457 20 H HA -0.137 4.419 4.556 0.000 0.000 0.294 20 H C 2.219 177.471 175.328 -0.127 0.000 1.064 20 H CA 1.529 57.547 56.048 -0.050 0.000 1.330 20 H CB -0.410 29.370 29.762 0.029 0.000 1.395 20 H HN 0.473 nan 8.280 nan 0.000 0.541 21 Q N -0.038 119.751 119.800 -0.018 0.000 2.096 21 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 21 Q C 1.050 176.829 176.000 -0.368 0.000 0.982 21 Q CA 1.731 57.409 55.803 -0.208 0.000 0.850 21 Q CB -0.026 28.527 28.738 -0.309 0.000 0.901 21 Q HN 0.598 nan 8.270 nan 0.000 0.422 22 Y N -0.361 119.831 120.300 -0.181 0.000 2.436 22 Y HA 0.009 4.559 4.550 0.000 0.000 0.288 22 Y C 2.774 178.512 175.900 -0.270 0.000 1.112 22 Y CA 0.838 58.812 58.100 -0.210 0.000 1.220 22 Y CB 0.140 38.463 38.460 -0.228 0.000 1.073 22 Y HN 0.277 nan 8.280 nan 0.000 0.552 23 S N -0.948 114.569 115.700 -0.305 0.000 2.453 23 S HA -0.112 4.358 4.470 0.000 0.000 0.231 23 S C 1.908 176.423 174.600 -0.142 0.000 1.005 23 S CA 0.932 58.919 58.200 -0.355 0.000 0.949 23 S CB -0.691 62.059 63.200 -0.751 0.000 0.774 23 S HN 0.246 nan 8.310 nan 0.000 0.510 24 V N 1.281 121.137 119.914 -0.098 0.000 3.306 24 V HA 0.093 4.214 4.120 0.000 0.000 0.264 24 V C 2.095 178.163 176.094 -0.043 0.000 1.149 24 V CA 1.064 63.341 62.300 -0.039 0.000 1.143 24 V CB -0.608 31.204 31.823 -0.019 0.000 0.767 24 V HN 0.457 nan 8.190 nan 0.000 0.476 25 K N -0.016 120.351 120.400 -0.055 0.000 2.032 25 K HA -0.019 4.302 4.320 0.000 0.000 0.209 25 K C 0.302 176.890 176.600 -0.019 0.000 1.048 25 K CA 1.101 57.364 56.287 -0.040 0.000 0.927 25 K CB -0.020 32.463 32.500 -0.029 0.000 0.712 25 K HN 0.374 nan 8.250 nan 0.000 0.441 26 L N -1.454 119.764 121.223 -0.009 0.000 2.393 26 L HA 0.344 4.684 4.340 0.000 0.000 0.260 26 L C 0.732 177.612 176.870 0.016 0.000 1.002 26 L CA -0.743 54.099 54.840 0.003 0.000 0.818 26 L CB 1.937 44.003 42.059 0.012 0.000 1.369 26 L HN 0.358 nan 8.230 nan 0.000 0.412 27 G N 0.440 109.250 108.800 0.017 0.000 2.652 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.318 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.318 27 G C 0.111 175.038 174.900 0.045 0.000 1.295 27 G CA 0.246 45.367 45.100 0.034 0.000 0.999 27 G HN 0.860 nan 8.290 nan 0.000 0.548 28 H N 3.270 122.344 119.070 0.006 0.000 3.034 28 H HA 0.169 4.725 4.556 0.000 0.000 0.324 28 H C -0.976 174.353 175.328 0.003 0.000 1.015 28 H CA -0.429 55.627 56.048 0.013 0.000 1.429 28 H CB 1.118 30.895 29.762 0.025 0.000 1.429 28 H HN 0.106 nan 8.280 nan 0.000 0.585 29 P HA -0.053 nan 4.420 nan 0.000 0.223 29 P C 0.381 177.793 177.300 0.186 0.000 1.151 29 P CA 0.926 64.069 63.100 0.072 0.000 0.787 29 P CB 0.502 32.197 31.700 -0.009 0.000 0.788 30 D N -1.345 119.338 120.400 0.472 0.000 2.349 30 D HA 0.050 4.690 4.640 0.000 0.000 0.214 30 D C 0.782 177.216 176.300 0.223 0.000 1.063 30 D CA 0.668 54.857 54.000 0.315 0.000 0.847 30 D CB 0.157 41.184 40.800 0.378 0.000 0.933 30 D HN 0.263 nan 8.370 nan 0.000 0.513 31 T N -1.930 112.694 114.554 0.117 0.000 2.901 31 T HA 0.582 4.932 4.350 0.000 0.000 0.293 31 T C -0.646 174.027 174.700 -0.046 0.000 1.084 31 T CA -0.915 61.237 62.100 0.086 0.000 1.008 31 T CB 2.049 70.911 68.868 -0.010 0.000 1.170 31 T HN -0.282 nan 8.240 nan 0.000 0.509 32 L N 3.756 124.957 121.223 -0.036 0.000 2.282 32 L HA 0.489 4.830 4.340 0.000 0.000 0.288 32 L C 0.384 177.266 176.870 0.021 0.000 1.033 32 L CA -0.430 54.374 54.840 -0.059 0.000 0.807 32 L CB 0.806 42.851 42.059 -0.023 0.000 1.209 32 L HN 0.932 nan 8.230 nan 0.000 0.423 33 N N 1.563 120.282 118.700 0.031 0.000 2.448 33 N HA 0.134 4.874 4.740 0.000 0.000 0.274 33 N C 0.628 176.186 175.510 0.079 0.000 1.239 33 N CA -0.599 52.477 53.050 0.043 0.000 0.982 33 N CB 0.203 38.714 38.487 0.039 0.000 1.199 33 N HN 0.589 nan 8.380 nan 0.000 0.576 34 Q N -0.814 119.032 119.800 0.076 0.000 2.112 34 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 34 Q C 1.655 177.731 176.000 0.126 0.000 0.987 34 Q CA 2.192 58.064 55.803 0.116 0.000 0.858 34 Q CB -0.847 27.939 28.738 0.080 0.000 0.905 34 Q HN 0.842 nan 8.270 nan 0.000 0.420 35 G N 0.349 109.195 108.800 0.078 0.000 2.421 35 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 35 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 35 G C 1.054 175.988 174.900 0.057 0.000 1.171 35 G CA 0.925 46.059 45.100 0.057 0.000 0.775 35 G HN 0.485 nan 8.290 nan 0.000 0.543 36 E N -0.478 119.761 120.200 0.066 0.000 2.077 36 E HA -0.083 4.267 4.350 0.000 0.000 0.193 36 E C 2.084 178.693 176.600 0.016 0.000 0.989 36 E CA 0.728 57.163 56.400 0.058 0.000 0.800 36 E CB -0.232 29.487 29.700 0.031 0.000 0.746 36 E HN 0.413 nan 8.360 nan 0.000 0.452 37 F N 2.157 122.060 119.950 -0.078 0.000 2.102 37 F HA -0.171 4.356 4.527 0.000 0.000 0.298 37 F C 1.913 177.662 175.800 -0.086 0.000 1.105 37 F CA 1.568 59.522 58.000 -0.075 0.000 1.239 37 F CB -0.000 39.007 39.000 0.012 0.000 0.991 37 F HN -0.216 nan 8.300 nan 0.000 0.474 38 K N -0.261 120.084 120.400 -0.091 0.000 2.103 38 K HA -0.244 4.077 4.320 0.000 0.000 0.207 38 K C 2.030 178.491 176.600 -0.232 0.000 1.048 38 K CA 1.676 57.851 56.287 -0.186 0.000 0.930 38 K CB -0.283 32.196 32.500 -0.036 0.000 0.716 38 K HN 0.241 nan 8.250 nan 0.000 0.444 39 E N 1.496 121.589 120.200 -0.178 0.000 2.031 39 E HA -0.173 4.177 4.350 0.000 0.000 0.193 39 E C 1.859 178.217 176.600 -0.404 0.000 0.994 39 E CA 1.010 57.319 56.400 -0.151 0.000 0.800 39 E CB -0.264 29.451 29.700 0.024 0.000 0.752 39 E HN 0.240 nan 8.360 nan 0.000 0.447 40 L N -0.286 120.442 121.223 -0.825 0.000 2.013 40 L HA -0.198 4.142 4.340 0.000 0.000 0.212 40 L C 2.242 178.758 176.870 -0.590 0.000 1.073 40 L CA 1.506 55.612 54.840 -1.222 0.000 0.753 40 L CB -0.288 41.100 42.059 -1.119 0.000 0.890 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 V N 0.074 119.663 119.914 -0.543 0.000 2.295 41 V HA -0.305 3.816 4.120 0.000 0.000 0.246 41 V C 2.730 178.679 176.094 -0.242 0.000 1.049 41 V CA 2.249 64.312 62.300 -0.396 0.000 1.024 41 V CB -0.764 30.746 31.823 -0.522 0.000 0.648 41 V HN 0.525 nan 8.190 nan 0.000 0.447 42 R N 0.168 120.536 120.500 -0.221 0.000 2.083 42 R HA -0.197 4.143 4.340 0.000 0.000 0.237 42 R C 2.340 178.583 176.300 -0.095 0.000 1.137 42 R CA 1.881 57.905 56.100 -0.128 0.000 0.951 42 R CB -0.102 30.139 30.300 -0.098 0.000 0.851 42 R HN 0.487 nan 8.270 nan 0.000 0.434 43 K N -0.741 119.599 120.400 -0.100 0.000 2.098 43 K HA -0.010 4.310 4.320 0.000 0.000 0.203 43 K C 0.955 177.532 176.600 -0.039 0.000 1.051 43 K CA 1.169 57.437 56.287 -0.031 0.000 0.957 43 K CB 0.300 32.839 32.500 0.066 0.000 0.738 43 K HN 0.189 nan 8.250 nan 0.000 0.447 44 D N -0.165 120.185 120.400 -0.083 0.000 2.433 44 D HA 0.116 4.756 4.640 0.000 0.000 0.211 44 D C 0.375 176.605 176.300 -0.118 0.000 1.114 44 D CA 0.320 54.279 54.000 -0.068 0.000 0.837 44 D CB 0.890 41.689 40.800 -0.001 0.000 0.984 44 D HN 0.069 nan 8.370 nan 0.000 0.505 45 L N 2.084 123.231 121.223 -0.126 0.000 3.255 45 L HA 0.107 4.447 4.340 0.000 0.000 0.293 45 L C 1.907 178.728 176.870 -0.080 0.000 1.302 45 L CA -0.147 54.622 54.840 -0.118 0.000 0.977 45 L CB 0.709 42.736 42.059 -0.054 0.000 1.390 45 L HN -0.153 nan 8.230 nan 0.000 0.588 46 Q N -0.510 119.236 119.800 -0.089 0.000 2.226 46 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 46 Q C 0.569 176.558 176.000 -0.018 0.000 0.975 46 Q CA 1.450 57.222 55.803 -0.051 0.000 0.866 46 Q CB 0.015 28.724 28.738 -0.049 0.000 0.915 46 Q HN 0.546 nan 8.270 nan 0.000 0.440 47 N N 0.019 118.702 118.700 -0.027 0.000 2.420 47 N HA 0.118 4.858 4.740 0.000 0.000 0.185 47 N C 1.937 177.577 175.510 0.218 0.000 1.033 47 N CA 0.454 53.540 53.050 0.060 0.000 0.879 47 N CB -0.385 38.123 38.487 0.035 0.000 1.071 47 N HN 0.225 nan 8.380 nan 0.000 0.437 48 F N 1.275 121.222 119.950 -0.005 0.000 2.202 48 F HA -0.012 4.515 4.527 0.000 0.000 0.301 48 F C 1.262 177.057 175.800 -0.009 0.000 1.082 48 F CA 0.577 58.574 58.000 -0.006 0.000 1.313 48 F CB 0.212 39.208 39.000 -0.006 0.000 1.024 48 F HN -0.102 nan 8.300 nan 0.000 0.495 49 L N 0.034 121.364 121.223 0.178 0.000 3.154 49 L HA 0.127 4.467 4.340 0.000 0.000 0.266 49 L C 1.437 178.335 176.870 0.048 0.000 1.300 49 L CA -0.162 54.731 54.840 0.088 0.000 1.028 49 L CB 0.280 42.373 42.059 0.057 0.000 1.412 49 L HN -0.010 nan 8.230 nan 0.000 0.564 50 K N 1.329 121.763 120.400 0.056 0.000 1.987 50 K HA -0.252 4.069 4.320 0.000 0.000 0.216 50 K C 2.056 178.669 176.600 0.021 0.000 1.051 50 K CA 1.844 58.150 56.287 0.031 0.000 0.942 50 K CB 0.148 32.672 32.500 0.038 0.000 0.722 50 K HN 0.207 nan 8.250 nan 0.000 0.444 51 K N 0.485 120.900 120.400 0.026 0.000 2.044 51 K HA -0.224 4.096 4.320 0.000 0.000 0.210 51 K C 1.865 178.475 176.600 0.016 0.000 1.049 51 K CA 2.234 58.532 56.287 0.019 0.000 0.927 51 K CB -0.020 32.492 32.500 0.020 0.000 0.713 51 K HN 0.163 nan 8.250 nan 0.000 0.443 52 E N 0.536 120.749 120.200 0.022 0.000 2.150 52 E HA -0.115 4.235 4.350 0.000 0.000 0.193 52 E C 1.728 178.332 176.600 0.006 0.000 0.985 52 E CA 0.866 57.279 56.400 0.021 0.000 0.814 52 E CB -0.118 29.604 29.700 0.037 0.000 0.752 52 E HN 0.310 nan 8.360 nan 0.000 0.466 53 N N 0.709 119.408 118.700 -0.002 0.000 2.364 53 N HA -0.137 4.603 4.740 0.000 0.000 0.183 53 N C 1.038 176.538 175.510 -0.017 0.000 1.022 53 N CA 0.825 53.863 53.050 -0.020 0.000 0.883 53 N CB 0.063 38.535 38.487 -0.026 0.000 0.965 53 N HN 0.221 nan 8.380 nan 0.000 0.438 54 K N 0.077 120.472 120.400 -0.008 0.000 2.439 54 K HA 0.001 4.322 4.320 0.000 0.000 0.197 54 K C 0.405 176.999 176.600 -0.011 0.000 1.041 54 K CA 0.294 56.577 56.287 -0.008 0.000 0.970 54 K CB 0.141 32.640 32.500 -0.002 0.000 0.773 54 K HN 0.020 nan 8.250 nan 0.000 0.479 55 N N 1.279 119.971 118.700 -0.013 0.000 2.573 55 N HA -0.007 4.734 4.740 0.000 0.000 0.262 55 N C -0.004 175.486 175.510 -0.034 0.000 1.029 55 N CA 0.007 53.044 53.050 -0.022 0.000 0.882 55 N CB 1.449 39.925 38.487 -0.018 0.000 1.204 55 N HN 0.037 nan 8.380 nan 0.000 0.519 56 E N 2.140 122.319 120.200 -0.035 0.000 2.219 56 E HA -0.244 4.106 4.350 0.000 0.000 0.198 56 E C 0.997 177.557 176.600 -0.067 0.000 0.998 56 E CA 1.258 57.635 56.400 -0.038 0.000 0.818 56 E CB 0.405 30.088 29.700 -0.028 0.000 0.741 56 E HN 0.299 nan 8.360 nan 0.000 0.477 57 K N 0.044 120.376 120.400 -0.112 0.000 2.155 57 K HA -0.058 4.262 4.320 0.000 0.000 0.203 57 K C 1.809 178.182 176.600 -0.378 0.000 1.052 57 K CA 0.931 57.071 56.287 -0.244 0.000 0.948 57 K CB -0.280 32.080 32.500 -0.232 0.000 0.728 57 K HN 0.038 nan 8.250 nan 0.000 0.448 58 V N 1.191 120.998 119.914 -0.177 0.000 2.343 58 V HA -0.226 3.894 4.120 0.000 0.000 0.247 58 V C 2.181 178.289 176.094 0.023 0.000 1.051 58 V CA 1.392 63.656 62.300 -0.060 0.000 1.036 58 V CB -0.443 31.386 31.823 0.009 0.000 0.654 58 V HN 0.241 nan 8.190 nan 0.000 0.451 59 I N 0.208 120.793 120.570 0.024 0.000 2.226 59 I HA -0.215 3.955 4.170 0.000 0.000 0.245 59 I C 2.498 178.731 176.117 0.193 0.000 1.100 59 I CA 1.614 62.983 61.300 0.113 0.000 1.374 59 I CB -1.281 36.748 38.000 0.049 0.000 1.057 59 I HN 0.467 nan 8.210 nan 0.000 0.413 60 E N -0.382 119.865 120.200 0.079 0.000 2.110 60 E HA -0.229 4.121 4.350 0.000 0.000 0.193 60 E C 2.158 178.855 176.600 0.162 0.000 0.988 60 E CA 0.957 57.415 56.400 0.096 0.000 0.804 60 E CB -0.109 29.595 29.700 0.007 0.000 0.745 60 E HN 0.530 nan 8.360 nan 0.000 0.458 61 H N 0.445 119.555 119.070 0.066 0.000 2.326 61 H HA -0.035 4.521 4.556 0.000 0.000 0.301 61 H C 2.164 177.516 175.328 0.040 0.000 1.081 61 H CA 0.907 56.979 56.048 0.040 0.000 1.334 61 H CB -0.307 29.475 29.762 0.034 0.000 1.385 61 H HN 0.156 nan 8.280 nan 0.000 0.504 62 I N 0.153 120.855 120.570 0.220 0.000 2.208 62 I HA -0.324 3.847 4.170 0.000 0.000 0.245 62 I C 2.685 178.840 176.117 0.063 0.000 1.097 62 I CA 1.498 62.898 61.300 0.166 0.000 1.363 62 I CB -0.281 37.871 38.000 0.255 0.000 1.051 62 I HN 0.205 nan 8.210 nan 0.000 0.413 63 M N 0.894 120.514 119.600 0.033 0.000 2.117 63 M HA -0.237 4.243 4.480 0.000 0.000 0.262 63 M C 2.109 178.312 176.300 -0.161 0.000 1.065 63 M CA 1.916 57.030 55.300 -0.310 0.000 1.114 63 M CB -0.133 32.274 32.600 -0.321 0.000 1.361 63 M HN 0.124 nan 8.290 nan 0.000 0.408 64 E N 0.017 120.198 120.200 -0.031 0.000 2.153 64 E HA -0.198 4.152 4.350 0.000 0.000 0.194 64 E C 1.309 177.885 176.600 -0.040 0.000 0.988 64 E CA 1.213 57.601 56.400 -0.020 0.000 0.811 64 E CB -0.179 29.541 29.700 0.033 0.000 0.746 64 E HN 0.579 nan 8.360 nan 0.000 0.466 65 D N 0.159 120.540 120.400 -0.032 0.000 2.347 65 D HA -0.011 4.629 4.640 0.000 0.000 0.215 65 D C 1.621 177.886 176.300 -0.058 0.000 0.976 65 D CA 0.539 54.515 54.000 -0.040 0.000 0.884 65 D CB 0.268 41.054 40.800 -0.024 0.000 0.915 65 D HN 0.184 nan 8.370 nan 0.000 0.526 66 L N -0.124 121.045 121.223 -0.089 0.000 2.463 66 L HA 0.059 4.399 4.340 0.000 0.000 0.219 66 L C 0.769 177.581 176.870 -0.096 0.000 1.088 66 L CA 0.117 54.893 54.840 -0.107 0.000 0.849 66 L CB 0.344 42.305 42.059 -0.164 0.000 1.012 66 L HN -0.219 nan 8.230 nan 0.000 0.468 67 D N 0.220 120.562 120.400 -0.095 0.000 2.608 67 D HA 0.007 4.648 4.640 0.000 0.000 0.224 67 D C 1.242 177.512 176.300 -0.049 0.000 1.123 67 D CA 0.144 54.102 54.000 -0.070 0.000 1.030 67 D CB 0.511 41.268 40.800 -0.071 0.000 1.093 67 D HN 0.015 nan 8.370 nan 0.000 0.497 68 T N 1.071 115.597 114.554 -0.046 0.000 2.653 68 T HA -0.247 4.103 4.350 0.000 0.000 0.268 68 T C 1.460 176.143 174.700 -0.030 0.000 1.035 68 T CA 1.664 63.742 62.100 -0.038 0.000 1.154 68 T CB -0.216 68.629 68.868 -0.038 0.000 0.862 68 T HN 0.491 nan 8.240 nan 0.000 0.441 69 N N 1.567 120.251 118.700 -0.026 0.000 2.383 69 N HA 0.300 5.040 4.740 0.000 0.000 0.192 69 N C 0.802 176.301 175.510 -0.018 0.000 1.141 69 N CA 0.691 53.729 53.050 -0.020 0.000 0.851 69 N CB -0.547 37.930 38.487 -0.016 0.000 0.976 69 N HN 0.445 nan 8.380 nan 0.000 0.465 70 A N 1.073 123.880 122.820 -0.022 0.000 2.704 70 A HA -0.221 4.100 4.320 0.000 0.000 0.299 70 A C 0.648 178.225 177.584 -0.012 0.000 1.507 70 A CA 1.239 53.265 52.037 -0.018 0.000 0.776 70 A CB -2.139 16.852 19.000 -0.015 0.000 1.027 70 A HN 0.713 nan 8.150 nan 0.000 0.475 71 D N -1.597 118.796 120.400 -0.013 0.000 2.388 71 D HA 0.325 4.965 4.640 0.000 0.000 0.221 71 D C 0.612 176.909 176.300 -0.005 0.000 1.133 71 D CA 0.073 54.069 54.000 -0.007 0.000 0.831 71 D CB 0.095 40.890 40.800 -0.008 0.000 0.962 71 D HN 0.331 nan 8.370 nan 0.000 0.502 72 K N -0.692 119.703 120.400 -0.009 0.000 3.209 72 K HA -0.201 4.119 4.320 0.000 0.000 0.289 72 K C -0.637 175.960 176.600 -0.005 0.000 1.191 72 K CA 0.693 56.977 56.287 -0.005 0.000 0.851 72 K CB -2.178 30.326 32.500 0.007 0.000 1.242 72 K HN 0.555 nan 8.250 nan 0.000 0.480 73 Q N -0.624 119.168 119.800 -0.012 0.000 2.379 73 Q HA 0.554 4.894 4.340 0.000 0.000 0.278 73 Q C -0.829 175.170 176.000 -0.003 0.000 1.068 73 Q CA -0.889 54.912 55.803 -0.004 0.000 0.816 73 Q CB 2.100 30.834 28.738 -0.007 0.000 1.387 73 Q HN 0.080 nan 8.270 nan 0.000 0.413 74 L N 2.137 123.378 121.223 0.030 0.000 2.280 74 L HA 0.414 4.754 4.340 0.000 0.000 0.287 74 L C 0.366 177.361 176.870 0.208 0.000 1.023 74 L CA -0.548 54.340 54.840 0.081 0.000 0.819 74 L CB 1.423 43.534 42.059 0.086 0.000 1.212 74 L HN 0.705 nan 8.230 nan 0.000 0.420 75 S N 1.781 117.564 115.700 0.138 0.000 2.617 75 S HA 0.144 4.614 4.470 0.000 0.000 0.259 75 S C 0.906 175.583 174.600 0.128 0.000 1.301 75 S CA -0.410 57.887 58.200 0.162 0.000 0.984 75 S CB 0.722 63.956 63.200 0.057 0.000 0.954 75 S HN 0.511 nan 8.310 nan 0.000 0.572 76 F N 1.362 121.134 119.950 -0.295 0.000 2.102 76 F HA -0.015 4.512 4.527 0.000 0.000 0.298 76 F C 2.279 177.917 175.800 -0.270 0.000 1.105 76 F CA 1.909 59.414 58.000 -0.823 0.000 1.239 76 F CB -0.895 37.639 39.000 -0.778 0.000 0.991 76 F HN 0.813 nan 8.300 nan 0.000 0.474 77 E N -0.080 120.001 120.200 -0.200 0.000 2.118 77 E HA -0.238 4.112 4.350 0.000 0.000 0.195 77 E C 2.089 178.580 176.600 -0.182 0.000 0.992 77 E CA 1.695 57.964 56.400 -0.218 0.000 0.804 77 E CB -0.248 29.406 29.700 -0.077 0.000 0.741 77 E HN 0.592 nan 8.360 nan 0.000 0.458 78 E N -0.024 120.122 120.200 -0.090 0.000 2.107 78 E HA -0.156 4.194 4.350 0.000 0.000 0.191 78 E C 1.836 178.408 176.600 -0.046 0.000 0.982 78 E CA 0.658 57.023 56.400 -0.059 0.000 0.809 78 E CB -0.135 29.555 29.700 -0.017 0.000 0.756 78 E HN 0.207 nan 8.360 nan 0.000 0.459 79 F N 2.379 122.243 119.950 -0.144 0.000 2.102 79 F HA -0.144 4.383 4.527 0.000 0.000 0.298 79 F C 2.162 177.890 175.800 -0.120 0.000 1.105 79 F CA 1.391 59.357 58.000 -0.057 0.000 1.239 79 F CB -0.233 38.844 39.000 0.128 0.000 0.991 79 F HN -0.056 nan 8.300 nan 0.000 0.474 80 I N -1.928 118.393 120.570 -0.415 0.000 2.567 80 I HA -0.249 3.921 4.170 0.000 0.000 0.257 80 I C 1.932 177.826 176.117 -0.372 0.000 1.184 80 I CA 0.895 61.889 61.300 -0.510 0.000 1.451 80 I CB -0.776 36.904 38.000 -0.533 0.000 1.089 80 I HN 0.146 nan 8.210 nan 0.000 0.441 81 M N 1.125 120.553 119.600 -0.285 0.000 2.260 81 M HA -0.165 4.315 4.480 0.000 0.000 0.261 81 M C 2.262 178.443 176.300 -0.198 0.000 1.066 81 M CA 1.516 56.698 55.300 -0.197 0.000 1.082 81 M CB -1.245 31.267 32.600 -0.146 0.000 1.388 81 M HN 0.453 nan 8.290 nan 0.000 0.419 82 L N 0.293 121.347 121.223 -0.281 0.000 2.127 82 L HA -0.158 4.182 4.340 0.000 0.000 0.211 82 L C 2.144 178.907 176.870 -0.179 0.000 1.089 82 L CA 1.626 56.330 54.840 -0.227 0.000 0.757 82 L CB -0.442 41.426 42.059 -0.318 0.000 0.899 82 L HN 0.255 nan 8.230 nan 0.000 0.434 83 M N -1.167 118.307 119.600 -0.210 0.000 2.159 83 M HA -0.150 4.330 4.480 0.000 0.000 0.263 83 M C 2.164 178.405 176.300 -0.098 0.000 1.063 83 M CA 1.685 56.915 55.300 -0.117 0.000 1.110 83 M CB -0.523 32.016 32.600 -0.103 0.000 1.374 83 M HN 0.417 nan 8.290 nan 0.000 0.411 84 A N -0.194 122.561 122.820 -0.108 0.000 2.119 84 A HA -0.025 4.295 4.320 0.000 0.000 0.216 84 A C 2.062 179.596 177.584 -0.083 0.000 1.152 84 A CA 0.914 52.899 52.037 -0.087 0.000 0.708 84 A CB -0.233 18.716 19.000 -0.084 0.000 0.805 84 A HN 0.285 nan 8.150 nan 0.000 0.460 85 R N -0.656 119.792 120.500 -0.087 0.000 2.173 85 R HA 0.223 4.563 4.340 0.000 0.000 0.208 85 R C 0.645 176.898 176.300 -0.078 0.000 1.035 85 R CA 0.015 56.072 56.100 -0.072 0.000 1.004 85 R CB -0.711 29.554 30.300 -0.058 0.000 0.917 85 R HN 0.326 nan 8.270 nan 0.000 0.462 86 L N 0.000 121.163 121.223 -0.099 0.000 2.949 86 L HA 0.000 4.340 4.340 0.000 0.000 0.249 86 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 86 L CB 0.000 41.935 42.059 -0.206 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502