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 3ag4_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.613 176.600 0.022 0.000 0.988 7 K CA 0.000 56.301 56.287 0.023 0.000 0.838 7 K CB 0.000 32.510 32.500 0.017 0.000 1.064 8 I N -0.007 120.574 120.570 0.019 0.000 5.442 8 I HA -0.334 3.836 4.170 0.000 0.000 0.157 8 I C 0.434 176.584 176.117 0.054 0.000 1.809 8 I CA 1.655 62.962 61.300 0.011 0.000 1.642 8 I CB -0.559 37.421 38.000 -0.033 0.000 3.315 8 I HN 0.596 nan 8.210 nan 0.000 0.201 9 K N 0.477 120.934 120.400 0.095 0.000 2.614 9 K HA 0.449 4.769 4.320 0.000 0.000 0.275 9 K C 1.113 177.800 176.600 0.145 0.000 1.055 9 K CA 0.770 57.160 56.287 0.171 0.000 0.961 9 K CB 0.072 32.658 32.500 0.143 0.000 1.220 9 K HN 0.292 nan 8.250 nan 0.000 0.491 10 N N -1.920 116.881 118.700 0.170 0.000 3.335 10 N HA -0.201 4.539 4.740 0.000 0.000 0.234 10 N C -1.727 173.891 175.510 0.180 0.000 1.082 10 N CA 0.152 53.285 53.050 0.138 0.000 0.915 10 N CB -1.793 36.748 38.487 0.090 0.000 1.117 10 N HN 0.493 nan 8.380 nan 0.000 0.532 11 Y N 2.396 122.747 120.300 0.084 0.000 2.802 11 Y HA -0.056 4.494 4.550 0.000 0.000 0.333 11 Y C 1.758 177.667 175.900 0.015 0.000 1.244 11 Y CA 1.224 59.364 58.100 0.066 0.000 1.558 11 Y CB 0.516 38.988 38.460 0.020 0.000 1.233 11 Y HN 0.186 nan 8.280 nan 0.000 0.547 12 Q N 2.938 122.611 119.800 -0.211 0.000 2.123 12 Q HA 0.079 4.419 4.340 0.000 0.000 0.193 12 Q C 0.367 176.108 176.000 -0.432 0.000 0.981 12 Q CA 1.089 56.772 55.803 -0.201 0.000 0.833 12 Q CB 0.176 28.830 28.738 -0.140 0.000 0.914 12 Q HN 0.647 nan 8.270 nan 0.000 0.484 13 T N -1.054 113.098 114.554 -0.670 0.000 2.812 13 T HA 0.586 4.936 4.350 0.000 0.000 0.294 13 T C -1.731 172.463 174.700 -0.843 0.000 1.159 13 T CA -0.428 61.242 62.100 -0.718 0.000 1.008 13 T CB 1.596 70.310 68.868 -0.257 0.000 1.289 13 T HN 0.260 nan 8.240 nan 0.000 0.514 14 A N 3.376 125.949 122.820 -0.411 0.000 2.492 14 A HA 0.555 4.875 4.320 0.000 0.000 0.254 14 A C -2.080 175.490 177.584 -0.023 0.000 1.091 14 A CA -0.740 51.216 52.037 -0.135 0.000 0.768 14 A CB -0.644 18.366 19.000 0.018 0.000 1.028 14 A HN 0.611 nan 8.150 nan 0.000 0.498 15 P HA 0.189 nan 4.420 nan 0.000 0.274 15 P C -0.056 177.374 177.300 0.216 0.000 1.237 15 P CA -0.438 62.768 63.100 0.178 0.000 0.793 15 P CB 0.277 32.141 31.700 0.273 0.000 0.977 16 F N 1.513 121.528 119.950 0.109 0.000 2.635 16 F HA 0.024 4.551 4.527 0.000 0.000 0.379 16 F C 0.353 176.251 175.800 0.162 0.000 1.094 16 F CA 0.736 58.808 58.000 0.121 0.000 1.300 16 F CB 0.158 39.210 39.000 0.086 0.000 1.035 16 F HN 0.166 nan 8.300 nan 0.000 0.581 17 D N 3.969 123.942 120.400 -0.712 0.000 2.549 17 D HA 0.123 4.763 4.640 0.000 0.000 0.251 17 D C 0.590 176.385 176.300 -0.841 0.000 1.153 17 D CA 0.035 53.788 54.000 -0.411 0.000 0.861 17 D CB 1.850 42.686 40.800 0.059 0.000 1.207 17 D HN 0.582 nan 8.370 nan 0.000 0.543 18 S N 3.877 119.232 115.700 -0.574 0.000 2.442 18 S HA -0.155 4.315 4.470 0.000 0.000 0.236 18 S C 1.571 176.012 174.600 -0.264 0.000 1.007 18 S CA 0.569 58.592 58.200 -0.294 0.000 0.965 18 S CB -0.109 63.128 63.200 0.062 0.000 0.773 18 S HN 0.531 nan 8.310 nan 0.000 0.504 19 R N 0.006 120.272 120.500 -0.391 0.000 2.193 19 R HA 0.070 4.410 4.340 0.000 0.000 0.229 19 R C -0.196 175.601 176.300 -0.839 0.000 1.110 19 R CA 1.074 56.755 56.100 -0.698 0.000 0.988 19 R CB -0.287 29.356 30.300 -1.095 0.000 0.871 19 R HN 0.548 nan 8.270 nan 0.000 0.458 20 F N -0.185 119.712 119.950 -0.089 0.000 2.646 20 F HA 0.280 4.807 4.527 0.000 0.000 0.336 20 F C -1.828 173.933 175.800 -0.066 0.000 1.437 20 F CA -1.815 56.163 58.000 -0.036 0.000 1.142 20 F CB 1.792 40.792 39.000 0.001 0.000 1.530 20 F HN -0.153 nan 8.300 nan 0.000 0.591 21 P HA 0.051 nan 4.420 nan 0.000 0.251 21 P C -0.078 177.368 177.300 0.243 0.000 1.223 21 P CA 0.657 63.882 63.100 0.208 0.000 0.796 21 P CB 0.465 32.329 31.700 0.274 0.000 1.068 22 N N -0.322 118.491 118.700 0.188 0.000 2.604 22 N HA 0.156 4.896 4.740 0.000 0.000 0.297 22 N C 1.347 176.939 175.510 0.137 0.000 1.266 22 N CA -0.558 52.584 53.050 0.154 0.000 0.961 22 N CB 0.533 39.098 38.487 0.130 0.000 1.166 22 N HN -0.091 nan 8.380 nan 0.000 0.601 23 Q N -0.122 119.743 119.800 0.108 0.000 2.135 23 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 23 Q C -0.055 175.999 176.000 0.089 0.000 0.981 23 Q CA 1.091 56.947 55.803 0.089 0.000 0.856 23 Q CB -0.094 28.686 28.738 0.070 0.000 0.902 23 Q HN 0.355 nan 8.270 nan 0.000 0.425 24 N N 0.919 119.678 118.700 0.098 0.000 2.401 24 N HA -0.034 4.706 4.740 0.000 0.000 0.255 24 N C -0.156 175.423 175.510 0.115 0.000 1.110 24 N CA 0.356 53.468 53.050 0.102 0.000 0.949 24 N CB 0.852 39.399 38.487 0.100 0.000 1.110 24 N HN 0.060 nan 8.380 nan 0.000 0.490 25 Q N 2.020 121.878 119.800 0.098 0.000 2.179 25 Q HA 0.115 4.455 4.340 0.000 0.000 0.213 25 Q C 0.840 176.883 176.000 0.072 0.000 0.833 25 Q CA 0.058 55.900 55.803 0.066 0.000 0.990 25 Q CB 0.321 29.087 28.738 0.047 0.000 1.132 25 Q HN 0.613 nan 8.270 nan 0.000 0.493 26 T N 0.724 115.371 114.554 0.156 0.000 2.684 26 T HA -0.195 4.155 4.350 0.000 0.000 0.267 26 T C 1.853 176.690 174.700 0.229 0.000 1.036 26 T CA 1.647 63.925 62.100 0.297 0.000 1.148 26 T CB 0.019 69.047 68.868 0.266 0.000 0.863 26 T HN 0.214 nan 8.240 nan 0.000 0.436 27 R N 1.398 121.946 120.500 0.080 0.000 2.148 27 R HA -0.009 4.331 4.340 0.000 0.000 0.227 27 R C 2.332 178.395 176.300 -0.396 0.000 1.103 27 R CA 1.034 57.157 56.100 0.039 0.000 0.983 27 R CB -0.412 29.971 30.300 0.138 0.000 0.874 27 R HN 0.218 nan 8.270 nan 0.000 0.451 28 N N 0.269 118.488 118.700 -0.802 0.000 2.043 28 N HA -0.213 4.527 4.740 0.000 0.000 0.193 28 N C 1.813 177.210 175.510 -0.188 0.000 1.037 28 N CA 1.679 54.144 53.050 -0.975 0.000 0.851 28 N CB -0.816 37.333 38.487 -0.565 0.000 1.027 28 N HN 0.405 nan 8.380 nan 0.000 0.422 29 c N 0.711 119.349 118.600 0.063 0.000 2.413 29 c HA -0.101 4.469 4.570 0.000 0.000 0.276 29 c C 2.622 176.987 174.090 0.458 0.000 1.236 29 c CA 1.066 57.580 56.329 0.309 0.000 1.735 29 c CB -1.884 40.857 42.510 0.385 0.000 2.031 29 c HN 0.677 nan 8.230 nan 0.000 0.474 30 W N 0.896 122.329 121.300 0.222 0.000 2.355 30 W HA -0.190 4.470 4.660 0.000 0.000 0.309 30 W C 2.408 178.967 176.519 0.068 0.000 1.206 30 W CA 1.839 59.237 57.345 0.088 0.000 1.284 30 W CB -0.651 28.809 29.460 0.001 0.000 1.145 30 W HN 0.478 nan 8.180 nan 0.000 0.502 31 Q N 1.027 120.866 119.800 0.066 0.000 2.079 31 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 31 Q C 1.891 177.887 176.000 -0.007 0.000 0.974 31 Q CA 1.953 57.735 55.803 -0.035 0.000 0.840 31 Q CB -0.882 27.968 28.738 0.186 0.000 0.898 31 Q HN 0.195 nan 8.270 nan 0.000 0.430 32 N N -0.927 117.854 118.700 0.136 0.000 2.244 32 N HA -0.158 4.582 4.740 0.000 0.000 0.183 32 N C 1.457 177.095 175.510 0.214 0.000 1.016 32 N CA 1.104 54.302 53.050 0.246 0.000 0.866 32 N CB -0.231 38.454 38.487 0.330 0.000 0.980 32 N HN 0.354 nan 8.380 nan 0.000 0.430 33 Y N 1.831 122.134 120.300 0.004 0.000 2.163 33 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 33 Y C 2.259 178.032 175.900 -0.212 0.000 1.136 33 Y CA 1.257 59.208 58.100 -0.249 0.000 1.147 33 Y CB -0.343 37.997 38.460 -0.200 0.000 0.987 33 Y HN -0.064 nan 8.280 nan 0.000 0.509 34 L N -0.290 120.754 121.223 -0.299 0.000 2.027 34 L HA -0.215 4.125 4.340 0.000 0.000 0.206 34 L C 2.143 178.804 176.870 -0.349 0.000 1.074 34 L CA 1.460 56.061 54.840 -0.397 0.000 0.745 34 L CB -0.649 41.087 42.059 -0.538 0.000 0.898 34 L HN 0.159 nan 8.230 nan 0.000 0.433 35 D N -0.096 120.087 120.400 -0.363 0.000 2.116 35 D HA -0.265 4.375 4.640 0.000 0.000 0.193 35 D C 1.893 177.825 176.300 -0.613 0.000 0.998 35 D CA 1.439 55.077 54.000 -0.602 0.000 0.836 35 D CB -0.352 39.892 40.800 -0.926 0.000 0.951 35 D HN 0.225 nan 8.370 nan 0.000 0.449 36 F N 0.755 120.441 119.950 -0.441 0.000 2.134 36 F HA -0.179 4.348 4.527 0.000 0.000 0.299 36 F C 2.175 177.700 175.800 -0.459 0.000 1.097 36 F CA 1.692 59.510 58.000 -0.303 0.000 1.264 36 F CB -0.287 38.609 39.000 -0.174 0.000 1.001 36 F HN 0.057 nan 8.300 nan 0.000 0.479 37 H N -0.943 117.837 119.070 -0.483 0.000 2.512 37 H HA 0.144 4.700 4.556 0.000 0.000 0.279 37 H C 2.162 177.225 175.328 -0.442 0.000 0.999 37 H CA 0.864 56.589 56.048 -0.538 0.000 1.283 37 H CB 0.023 29.455 29.762 -0.550 0.000 1.421 37 H HN 0.175 nan 8.280 nan 0.000 0.554 38 R N -0.520 119.798 120.500 -0.304 0.000 2.090 38 R HA -0.078 4.262 4.340 0.000 0.000 0.228 38 R C 2.375 178.523 176.300 -0.253 0.000 1.110 38 R CA 1.137 57.094 56.100 -0.239 0.000 0.973 38 R CB -0.586 29.586 30.300 -0.212 0.000 0.869 38 R HN 0.333 nan 8.270 nan 0.000 0.440 39 c N 1.441 119.844 118.600 -0.328 0.000 2.436 39 c HA -0.116 4.454 4.570 0.000 0.000 0.277 39 c C 2.650 176.559 174.090 -0.301 0.000 1.241 39 c CA 1.202 57.379 56.329 -0.254 0.000 1.721 39 c CB -0.693 41.713 42.510 -0.173 0.000 2.043 39 c HN 0.584 nan 8.230 nan 0.000 0.472 40 E N 0.799 120.685 120.200 -0.524 0.000 2.118 40 E HA -0.331 4.019 4.350 0.000 0.000 0.195 40 E C 2.122 178.572 176.600 -0.249 0.000 0.992 40 E CA 1.941 58.053 56.400 -0.480 0.000 0.804 40 E CB -0.267 28.963 29.700 -0.782 0.000 0.741 40 E HN 0.823 nan 8.360 nan 0.000 0.458 41 K N 0.120 120.393 120.400 -0.212 0.000 2.167 41 K HA 0.055 4.375 4.320 0.000 0.000 0.203 41 K C 2.014 178.553 176.600 -0.102 0.000 1.052 41 K CA 1.015 57.225 56.287 -0.129 0.000 0.956 41 K CB -0.144 32.291 32.500 -0.110 0.000 0.735 41 K HN 0.135 nan 8.250 nan 0.000 0.451 42 A N 1.609 124.362 122.820 -0.111 0.000 1.865 42 A HA -0.152 4.168 4.320 0.000 0.000 0.217 42 A C 2.177 179.719 177.584 -0.069 0.000 1.191 42 A CA 1.914 53.903 52.037 -0.081 0.000 0.623 42 A CB -0.542 18.411 19.000 -0.078 0.000 0.826 42 A HN 0.337 nan 8.150 nan 0.000 0.444 43 M N -0.209 119.342 119.600 -0.082 0.000 2.159 43 M HA -0.085 4.395 4.480 0.000 0.000 0.263 43 M C 2.112 178.381 176.300 -0.052 0.000 1.063 43 M CA 2.034 57.297 55.300 -0.061 0.000 1.110 43 M CB -2.130 30.431 32.600 -0.065 0.000 1.374 43 M HN 0.442 nan 8.290 nan 0.000 0.411 44 T N 0.772 115.288 114.554 -0.063 0.000 2.857 44 T HA 0.077 4.427 4.350 0.000 0.000 0.266 44 T C 1.962 176.640 174.700 -0.035 0.000 1.048 44 T CA 1.282 63.355 62.100 -0.045 0.000 1.139 44 T CB -0.204 68.635 68.868 -0.048 0.000 0.874 44 T HN 0.432 nan 8.240 nan 0.000 0.455 45 A N 2.264 125.059 122.820 -0.041 0.000 1.832 45 A HA -0.049 4.271 4.320 0.000 0.000 0.214 45 A C 2.224 179.792 177.584 -0.026 0.000 1.200 45 A CA 1.021 53.038 52.037 -0.032 0.000 0.610 45 A CB -0.299 18.680 19.000 -0.036 0.000 0.842 45 A HN 0.174 nan 8.150 nan 0.000 0.444 46 K N -0.812 119.570 120.400 -0.029 0.000 2.362 46 K HA 0.024 4.344 4.320 0.000 0.000 0.200 46 K C 0.917 177.506 176.600 -0.018 0.000 1.046 46 K CA 0.805 57.079 56.287 -0.022 0.000 0.952 46 K CB -0.739 31.747 32.500 -0.023 0.000 0.753 46 K HN 1.038 nan 8.250 nan 0.000 0.466 47 G N 0.995 109.784 108.800 -0.018 0.000 2.545 47 G HA2 -0.143 3.817 3.960 0.000 0.000 0.279 47 G HA3 -0.143 3.817 3.960 0.000 0.000 0.279 47 G C 0.186 175.078 174.900 -0.012 0.000 1.131 47 G CA 0.098 45.190 45.100 -0.014 0.000 1.100 47 G HN 0.567 nan 8.290 nan 0.000 0.525 48 G N -0.785 108.006 108.800 -0.015 0.000 3.176 48 G HA2 0.721 4.681 3.960 0.000 0.000 0.272 48 G HA3 0.721 4.681 3.960 0.000 0.000 0.272 48 G C -1.313 173.580 174.900 -0.011 0.000 1.349 48 G CA 0.095 45.188 45.100 -0.012 0.000 0.953 48 G HN 0.479 nan 8.290 nan 0.000 0.559 49 D N -1.610 118.786 120.400 -0.006 0.000 2.362 49 D HA 0.447 5.087 4.640 0.000 0.000 0.247 49 D C 1.154 177.454 176.300 0.000 0.000 1.050 49 D CA -0.566 53.433 54.000 -0.002 0.000 0.839 49 D CB 2.263 43.066 40.800 0.005 0.000 1.283 49 D HN 0.031 nan 8.370 nan 0.000 0.477 50 V N 2.507 122.422 119.914 0.001 0.000 2.626 50 V HA -0.173 3.947 4.120 0.000 0.000 0.252 50 V C 2.287 178.413 176.094 0.054 0.000 1.067 50 V CA 1.856 64.157 62.300 0.002 0.000 1.081 50 V CB -0.797 31.026 31.823 0.000 0.000 0.686 50 V HN 0.771 nan 8.190 nan 0.000 0.468 51 S N 1.320 117.052 115.700 0.053 0.000 2.461 51 S HA -0.190 4.280 4.470 0.000 0.000 0.246 51 S C 1.911 176.551 174.600 0.067 0.000 1.007 51 S CA 1.667 59.904 58.200 0.062 0.000 0.976 51 S CB -0.965 62.258 63.200 0.038 0.000 0.763 51 S HN 0.695 nan 8.310 nan 0.000 0.508 52 V N -1.356 118.592 119.914 0.056 0.000 2.809 52 V HA 0.041 4.161 4.120 0.000 0.000 0.256 52 V C 2.040 178.199 176.094 0.109 0.000 1.080 52 V CA 0.970 63.305 62.300 0.059 0.000 1.102 52 V CB -1.602 30.243 31.823 0.038 0.000 0.705 52 V HN 0.672 nan 8.190 nan 0.000 0.475 53 c N 0.386 119.076 118.600 0.149 0.000 2.697 53 c HA 0.252 4.822 4.570 0.000 0.000 0.267 53 c C 2.351 176.699 174.090 0.431 0.000 1.278 53 c CA 0.442 56.943 56.329 0.286 0.000 1.708 53 c CB -0.689 41.819 42.510 -0.003 0.000 1.860 53 c HN 0.714 nan 8.230 nan 0.000 0.589 54 E N 1.299 121.649 120.200 0.250 0.000 2.077 54 E HA -0.198 4.152 4.350 0.000 0.000 0.193 54 E C 1.987 178.623 176.600 0.061 0.000 0.989 54 E CA 1.408 57.899 56.400 0.151 0.000 0.800 54 E CB -0.411 29.335 29.700 0.078 0.000 0.746 54 E HN 0.739 nan 8.360 nan 0.000 0.452 55 W N 0.494 121.707 121.300 -0.145 0.000 2.317 55 W HA -0.320 4.340 4.660 0.000 0.000 0.318 55 W C 1.517 177.929 176.519 -0.179 0.000 1.227 55 W CA 1.992 59.193 57.345 -0.241 0.000 1.269 55 W CB -0.781 28.466 29.460 -0.354 0.000 1.155 55 W HN 0.215 nan 8.180 nan 0.000 0.484 56 Y N 0.200 120.589 120.300 0.148 0.000 2.193 56 Y HA -0.277 4.273 4.550 0.000 0.000 0.285 56 Y C 2.893 178.775 175.900 -0.030 0.000 1.166 56 Y CA 2.172 60.337 58.100 0.110 0.000 1.181 56 Y CB -0.992 37.656 38.460 0.312 0.000 0.976 56 Y HN -0.055 nan 8.280 nan 0.000 0.520 57 R N 0.319 120.820 120.500 0.002 0.000 2.090 57 R HA -0.116 4.224 4.340 0.000 0.000 0.228 57 R C 2.224 178.092 176.300 -0.720 0.000 1.110 57 R CA 0.877 56.632 56.100 -0.576 0.000 0.973 57 R CB 0.072 29.886 30.300 -0.809 0.000 0.869 57 R HN 0.154 nan 8.270 nan 0.000 0.440 58 R N 0.126 120.225 120.500 -0.669 0.000 2.062 58 R HA -0.039 4.301 4.340 0.000 0.000 0.229 58 R C 2.306 178.163 176.300 -0.737 0.000 1.128 58 R CA 0.987 56.538 56.100 -0.914 0.000 0.960 58 R CB -0.936 28.468 30.300 -1.494 0.000 0.855 58 R HN 0.130 nan 8.270 nan 0.000 0.432 59 V N 1.540 121.059 119.914 -0.659 0.000 2.252 59 V HA -0.303 3.817 4.120 0.000 0.000 0.249 59 V C 2.351 178.400 176.094 -0.075 0.000 1.056 59 V CA 2.234 64.369 62.300 -0.275 0.000 1.022 59 V CB -0.924 30.728 31.823 -0.285 0.000 0.641 59 V HN 0.370 nan 8.190 nan 0.000 0.445 60 Y N 0.981 121.258 120.300 -0.038 0.000 2.333 60 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 60 Y C 2.226 178.154 175.900 0.047 0.000 1.144 60 Y CA 1.345 59.498 58.100 0.089 0.000 1.228 60 Y CB -0.679 37.920 38.460 0.232 0.000 0.985 60 Y HN 0.122 nan 8.280 nan 0.000 0.542 61 K N 0.281 120.337 120.400 -0.573 0.000 2.062 61 K HA -0.083 4.237 4.320 0.000 0.000 0.205 61 K C 2.369 178.870 176.600 -0.164 0.000 1.051 61 K CA 1.213 57.237 56.287 -0.439 0.000 0.941 61 K CB -0.184 31.979 32.500 -0.562 0.000 0.719 61 K HN 0.282 nan 8.250 nan 0.000 0.440 62 S N 1.280 116.911 115.700 -0.115 0.000 2.359 62 S HA -0.104 4.366 4.470 0.000 0.000 0.224 62 S C 1.842 176.428 174.600 -0.023 0.000 1.035 62 S CA 1.189 59.377 58.200 -0.020 0.000 1.018 62 S CB -0.101 63.148 63.200 0.081 0.000 0.876 62 S HN 0.202 nan 8.310 nan 0.000 0.448 63 L N -0.000 121.225 121.223 0.004 0.000 2.221 63 L HA 0.134 4.474 4.340 0.000 0.000 0.202 63 L C 0.577 177.426 176.870 -0.035 0.000 1.074 63 L CA 0.068 54.910 54.840 0.004 0.000 0.795 63 L CB -0.239 41.853 42.059 0.056 0.000 0.960 63 L HN 0.262 nan 8.230 nan 0.000 0.458 64 c N 1.447 120.073 118.600 0.044 0.000 2.499 64 c HA 0.299 4.869 4.570 0.000 0.000 0.386 64 c C -1.706 172.259 174.090 -0.209 0.000 1.293 64 c CA -1.390 54.936 56.329 -0.006 0.000 1.884 64 c CB 0.023 42.710 42.510 0.295 0.000 2.509 64 c HN 0.098 nan 8.230 nan 0.000 0.566 65 P HA 0.053 nan 4.420 nan 0.000 0.266 65 P C 0.835 177.968 177.300 -0.278 0.000 1.186 65 P CA 0.399 63.179 63.100 -0.533 0.000 0.767 65 P CB 0.418 31.489 31.700 -1.049 0.000 0.820 66 I N 1.311 121.780 120.570 -0.169 0.000 2.252 66 I HA -0.263 3.907 4.170 0.000 0.000 0.245 66 I C 2.231 178.314 176.117 -0.057 0.000 1.102 66 I CA 1.927 63.185 61.300 -0.070 0.000 1.385 66 I CB -0.515 37.453 38.000 -0.053 0.000 1.064 66 I HN 0.425 nan 8.210 nan 0.000 0.414 67 S N 0.158 115.817 115.700 -0.069 0.000 2.400 67 S HA -0.209 4.261 4.470 0.000 0.000 0.232 67 S C 1.682 176.274 174.600 -0.012 0.000 1.025 67 S CA 0.816 59.010 58.200 -0.011 0.000 0.993 67 S CB -0.682 62.537 63.200 0.032 0.000 0.808 67 S HN 0.452 nan 8.310 nan 0.000 0.478 68 W N 1.690 122.732 121.300 -0.430 0.000 2.407 68 W HA 0.194 4.854 4.660 0.000 0.000 0.305 68 W C 2.619 178.521 176.519 -1.028 0.000 1.196 68 W CA -0.425 56.374 57.345 -0.911 0.000 1.311 68 W CB -1.389 27.433 29.460 -1.064 0.000 1.135 68 W HN 0.141 nan 8.180 nan 0.000 0.514 69 V N 0.201 119.945 119.914 -0.283 0.000 2.278 69 V HA -0.363 3.757 4.120 0.000 0.000 0.251 69 V C 2.480 178.612 176.094 0.062 0.000 1.062 69 V CA 2.450 64.746 62.300 -0.007 0.000 1.038 69 V CB -1.503 30.477 31.823 0.262 0.000 0.646 69 V HN 0.270 nan 8.190 nan 0.000 0.447 70 S N -1.005 114.702 115.700 0.012 0.000 2.357 70 S HA -0.193 4.277 4.470 0.000 0.000 0.221 70 S C 2.096 176.719 174.600 0.038 0.000 1.031 70 S CA 2.123 60.351 58.200 0.046 0.000 0.982 70 S CB -0.376 62.837 63.200 0.022 0.000 0.853 70 S HN 0.666 nan 8.310 nan 0.000 0.458 71 T N 1.168 115.696 114.554 -0.043 0.000 2.708 71 T HA -0.091 4.259 4.350 0.000 0.000 0.266 71 T C 1.342 176.124 174.700 0.137 0.000 1.037 71 T CA 1.401 63.490 62.100 -0.018 0.000 1.146 71 T CB -0.374 68.407 68.868 -0.145 0.000 0.865 71 T HN 0.539 nan 8.240 nan 0.000 0.435 72 W N 1.774 123.100 121.300 0.044 0.000 2.402 72 W HA 0.026 4.686 4.660 0.000 0.000 0.286 72 W C 1.986 178.537 176.519 0.053 0.000 1.221 72 W CA 0.170 57.569 57.345 0.090 0.000 1.257 72 W CB -1.059 28.320 29.460 -0.135 0.000 1.120 72 W HN 0.313 nan 8.180 nan 0.000 0.551 73 D N 0.266 120.834 120.400 0.280 0.000 2.097 73 D HA -0.153 4.487 4.640 0.000 0.000 0.197 73 D C 1.553 177.921 176.300 0.113 0.000 0.984 73 D CA 1.559 55.659 54.000 0.167 0.000 0.826 73 D CB -0.543 40.366 40.800 0.182 0.000 0.973 73 D HN -0.001 nan 8.370 nan 0.000 0.460 74 D N 0.350 120.823 120.400 0.122 0.000 2.116 74 D HA -0.143 4.497 4.640 0.000 0.000 0.193 74 D C 2.152 178.521 176.300 0.115 0.000 0.998 74 D CA 0.940 54.999 54.000 0.099 0.000 0.836 74 D CB -0.157 40.693 40.800 0.084 0.000 0.951 74 D HN 0.192 nan 8.370 nan 0.000 0.449 75 R N 0.013 120.622 120.500 0.182 0.000 2.115 75 R HA 0.116 4.456 4.340 0.000 0.000 0.226 75 R C 2.391 178.805 176.300 0.190 0.000 1.100 75 R CA 0.481 56.707 56.100 0.211 0.000 0.980 75 R CB 0.059 30.552 30.300 0.322 0.000 0.875 75 R HN 0.142 nan 8.270 nan 0.000 0.445 76 R N 0.314 120.885 120.500 0.118 0.000 2.096 76 R HA -0.059 4.281 4.340 0.000 0.000 0.235 76 R C 2.216 178.523 176.300 0.012 0.000 1.127 76 R CA 1.411 57.505 56.100 -0.010 0.000 0.968 76 R CB -0.274 29.873 30.300 -0.254 0.000 0.861 76 R HN 0.181 nan 8.270 nan 0.000 0.440 77 A N 0.835 123.671 122.820 0.026 0.000 2.015 77 A HA -0.159 4.161 4.320 0.000 0.000 0.219 77 A C 1.905 179.512 177.584 0.039 0.000 1.163 77 A CA 1.078 53.131 52.037 0.027 0.000 0.646 77 A CB -0.215 18.805 19.000 0.034 0.000 0.806 77 A HN 0.343 nan 8.150 nan 0.000 0.448 78 E N -1.152 119.082 120.200 0.057 0.000 2.371 78 E HA 0.172 4.522 4.350 0.000 0.000 0.194 78 E C 1.164 177.797 176.600 0.055 0.000 1.012 78 E CA 0.585 57.018 56.400 0.055 0.000 0.860 78 E CB -0.137 29.601 29.700 0.063 0.000 0.811 78 E HN 0.676 nan 8.360 nan 0.000 0.502 79 G N 0.963 109.803 108.800 0.067 0.000 2.141 79 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 79 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 79 G C 0.783 175.735 174.900 0.087 0.000 0.982 79 G CA 0.816 45.957 45.100 0.068 0.000 0.662 79 G HN 0.412 nan 8.290 nan 0.000 0.527 80 T N -2.392 112.230 114.554 0.114 0.000 3.174 80 T HA 0.536 4.886 4.350 0.000 0.000 0.269 80 T C 0.426 175.216 174.700 0.150 0.000 1.017 80 T CA -0.305 61.855 62.100 0.101 0.000 0.899 80 T CB 0.123 69.038 68.868 0.079 0.000 1.077 80 T HN 0.667 nan 8.240 nan 0.000 0.552 81 F N 4.861 124.835 119.950 0.040 0.000 2.506 81 F HA 0.364 4.891 4.527 0.000 0.000 0.371 81 F C -1.041 174.783 175.800 0.041 0.000 1.078 81 F CA -2.399 55.632 58.000 0.051 0.000 1.195 81 F CB 1.294 40.314 39.000 0.032 0.000 1.099 81 F HN -0.033 nan 8.300 nan 0.000 0.548 82 P HA 0.097 nan 4.420 nan 0.000 0.231 82 P C 0.486 177.602 177.300 -0.306 0.000 1.168 82 P CA 0.379 63.292 63.100 -0.310 0.000 0.779 82 P CB 0.049 31.581 31.700 -0.280 0.000 0.844 83 G N 0.810 109.239 108.800 -0.619 0.000 2.503 83 G HA2 0.259 4.219 3.960 0.000 0.000 0.257 83 G HA3 0.259 4.219 3.960 0.000 0.000 0.257 83 G C -0.615 174.322 174.900 0.060 0.000 1.214 83 G CA -0.483 44.521 45.100 -0.160 0.000 0.839 83 G HN 0.039 nan 8.290 nan 0.000 0.559 84 K N 0.784 121.214 120.400 0.050 0.000 2.276 84 K HA 0.402 4.722 4.320 0.000 0.000 0.285 84 K C -0.079 176.535 176.600 0.024 0.000 1.062 84 K CA 0.064 56.378 56.287 0.044 0.000 0.918 84 K CB 1.280 33.786 32.500 0.010 0.000 1.055 84 K HN 0.322 nan 8.250 nan 0.000 0.477 85 I N 0.000 120.585 120.570 0.026 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 85 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494