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 1mjm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.054 19.000 0.089 0.000 0.831 2 E N 0.457 120.674 120.200 0.028 0.000 2.437 2 E HA 0.088 4.438 4.350 0.001 0.000 0.189 2 E C -0.243 176.419 176.600 0.103 0.000 1.054 2 E CA -0.404 56.012 56.400 0.026 0.000 0.874 2 E CB 0.222 29.908 29.700 -0.024 0.000 1.011 2 E HN 0.513 nan 8.360 nan 0.000 0.474 3 W N 2.966 124.212 121.300 -0.090 0.000 2.304 3 W HA 0.131 4.791 4.660 0.001 0.000 0.313 3 W C 1.304 177.773 176.519 -0.084 0.000 1.323 3 W CA -0.486 56.805 57.345 -0.090 0.000 1.223 3 W CB 1.344 30.752 29.460 -0.087 0.000 1.237 3 W HN 0.102 nan 8.180 nan 0.000 0.535 4 S N 2.962 118.386 115.700 -0.461 0.000 2.428 4 S HA 0.112 4.582 4.470 0.001 0.000 0.230 4 S C 1.566 175.656 174.600 -0.850 0.000 1.014 4 S CA 0.822 58.720 58.200 -0.503 0.000 0.957 4 S CB -0.251 62.741 63.200 -0.347 0.000 0.784 4 S HN 1.480 nan 8.310 nan 0.000 0.499 5 G N 0.877 108.588 108.800 -1.814 0.000 2.179 5 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 5 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 5 G C -0.218 173.710 174.900 -1.620 0.000 0.990 5 G CA -0.036 43.846 45.100 -2.029 0.000 0.646 5 G HN 0.570 nan 8.290 nan 0.000 0.517 6 E N 0.725 120.241 120.200 -1.139 0.000 1.802 6 E HA 0.279 4.629 4.350 0.001 0.000 0.265 6 E C -0.123 176.423 176.600 -0.091 0.000 1.168 6 E CA -0.770 55.277 56.400 -0.588 0.000 1.033 6 E CB 0.158 29.793 29.700 -0.109 0.000 1.095 6 E HN 0.453 nan 8.360 nan 0.000 0.436 7 Y N 2.762 122.897 120.300 -0.275 0.000 2.721 7 Y HA -0.024 4.526 4.550 0.001 0.000 0.329 7 Y C -0.217 175.869 175.900 0.310 0.000 1.211 7 Y CA 0.584 58.795 58.100 0.186 0.000 1.512 7 Y CB 0.246 38.630 38.460 -0.127 0.000 1.249 7 Y HN 0.324 nan 8.280 nan 0.000 0.549 8 I N 5.848 126.147 120.570 -0.450 0.000 2.418 8 I HA 0.142 4.313 4.170 0.001 0.000 0.287 8 I C -0.277 175.481 176.117 -0.597 0.000 1.008 8 I CA -0.784 60.371 61.300 -0.243 0.000 1.104 8 I CB 1.737 39.694 38.000 -0.072 0.000 1.264 8 I HN 0.519 nan 8.210 nan 0.000 0.438 9 S N 6.971 122.574 115.700 -0.161 0.000 2.510 9 S HA 0.269 4.740 4.470 0.001 0.000 0.279 9 S C -1.768 172.670 174.600 -0.271 0.000 1.284 9 S CA -0.851 57.271 58.200 -0.130 0.000 1.059 9 S CB 0.660 63.986 63.200 0.209 0.000 0.901 9 S HN 0.393 nan 8.310 nan 0.000 0.491 10 P HA 0.205 nan 4.420 nan 0.000 0.255 10 P C -1.145 175.971 177.300 -0.308 0.000 1.248 10 P CA 0.243 63.057 63.100 -0.477 0.000 0.807 10 P CB 0.050 31.374 31.700 -0.628 0.000 1.150 11 Y N -1.394 118.934 120.300 0.047 0.000 2.487 11 Y HA 0.627 5.178 4.550 0.001 0.000 0.337 11 Y C 1.666 177.654 175.900 0.147 0.000 1.076 11 Y CA -1.660 56.493 58.100 0.089 0.000 1.115 11 Y CB 0.290 38.793 38.460 0.071 0.000 1.235 11 Y HN -0.265 nan 8.280 nan 0.000 0.468 12 A N 0.739 123.744 122.820 0.308 0.000 1.873 12 A HA -0.001 4.319 4.320 0.001 0.000 0.215 12 A C 0.347 178.066 177.584 0.225 0.000 1.186 12 A CA 1.140 53.302 52.037 0.208 0.000 0.616 12 A CB -0.207 18.882 19.000 0.149 0.000 0.823 12 A HN 0.664 nan 8.150 nan 0.000 0.442 13 E N 1.085 121.439 120.200 0.258 0.000 2.165 13 E HA 0.325 4.676 4.350 0.001 0.000 0.266 13 E C -1.207 175.596 176.600 0.338 0.000 0.889 13 E CA -0.441 56.083 56.400 0.206 0.000 0.756 13 E CB 1.032 30.799 29.700 0.113 0.000 1.131 13 E HN 0.694 nan 8.360 nan 0.000 0.411 14 H N 1.162 120.369 119.070 0.229 0.000 2.887 14 H HA 0.443 5.000 4.556 0.001 0.000 0.300 14 H C 0.659 176.080 175.328 0.155 0.000 1.038 14 H CA -0.130 56.090 56.048 0.287 0.000 1.352 14 H CB 0.732 30.743 29.762 0.416 0.000 1.473 14 H HN 0.655 nan 8.280 nan 0.000 0.503 15 G N 4.780 113.640 108.800 0.100 0.000 2.889 15 G HA2 -0.410 3.551 3.960 0.001 0.000 0.308 15 G HA3 -0.410 3.551 3.960 0.001 0.000 0.308 15 G C 0.828 175.686 174.900 -0.069 0.000 1.248 15 G CA 0.718 45.824 45.100 0.011 0.000 0.982 15 G HN 0.560 nan 8.290 nan 0.000 0.571 16 K N 0.123 120.437 120.400 -0.144 0.000 2.365 16 K HA 0.227 4.548 4.320 0.001 0.000 0.195 16 K C 1.165 177.656 176.600 -0.181 0.000 1.079 16 K CA -0.138 56.074 56.287 -0.126 0.000 0.979 16 K CB 0.329 32.774 32.500 -0.092 0.000 0.929 16 K HN 0.203 nan 8.250 nan 0.000 0.523 17 K N 1.783 121.972 120.400 -0.353 0.000 2.202 17 K HA 0.200 4.521 4.320 0.001 0.000 0.264 17 K C -0.594 175.876 176.600 -0.216 0.000 1.010 17 K CA 0.274 56.362 56.287 -0.331 0.000 0.940 17 K CB 1.427 33.661 32.500 -0.443 0.000 0.983 17 K HN -0.092 nan 8.250 nan 0.000 0.475 18 S N 2.441 118.094 115.700 -0.079 0.000 2.500 18 S HA 0.318 4.788 4.470 0.001 0.000 0.301 18 S C -0.750 173.880 174.600 0.050 0.000 1.092 18 S CA -0.978 57.226 58.200 0.007 0.000 1.030 18 S CB 1.823 65.025 63.200 0.004 0.000 1.031 18 S HN 0.402 nan 8.310 nan 0.000 0.483 19 E N 1.638 121.897 120.200 0.098 0.000 2.250 19 E HA 0.290 4.641 4.350 0.001 0.000 0.265 19 E C -0.440 176.200 176.600 0.067 0.000 1.033 19 E CA -0.703 55.757 56.400 0.100 0.000 0.888 19 E CB 0.728 30.512 29.700 0.139 0.000 1.151 19 E HN 0.565 nan 8.360 nan 0.000 0.412 20 Q N 0.728 120.560 119.800 0.052 0.000 2.279 20 Q HA 0.364 4.704 4.340 0.001 0.000 0.256 20 Q C -0.158 175.864 176.000 0.038 0.000 0.937 20 Q CA -0.523 55.301 55.803 0.036 0.000 0.933 20 Q CB 1.298 30.051 28.738 0.025 0.000 1.189 20 Q HN 0.321 nan 8.270 nan 0.000 0.417 21 V N -0.296 119.639 119.914 0.035 0.000 2.769 21 V HA 0.683 4.803 4.120 0.001 0.000 0.312 21 V C -0.885 175.219 176.094 0.018 0.000 1.061 21 V CA -1.035 61.285 62.300 0.032 0.000 0.931 21 V CB 1.997 33.848 31.823 0.047 0.000 1.010 21 V HN 0.705 nan 8.190 nan 0.000 0.433 22 K N 2.581 122.986 120.400 0.008 0.000 2.259 22 K HA 0.584 4.905 4.320 0.001 0.000 0.252 22 K C -0.722 175.877 176.600 -0.001 0.000 0.936 22 K CA -0.766 55.521 56.287 -0.000 0.000 0.810 22 K CB 1.957 34.450 32.500 -0.012 0.000 1.143 22 K HN 0.846 nan 8.250 nan 0.000 0.427 23 K N 4.980 125.380 120.400 -0.001 0.000 2.234 23 K HA 0.327 4.648 4.320 0.001 0.000 0.277 23 K C -0.289 176.305 176.600 -0.010 0.000 1.038 23 K CA -0.558 55.729 56.287 -0.001 0.000 0.888 23 K CB 0.714 33.217 32.500 0.005 0.000 1.091 23 K HN 0.548 nan 8.250 nan 0.000 0.467 24 I N -0.868 119.693 120.570 -0.015 0.000 2.603 24 I HA 0.394 4.564 4.170 0.001 0.000 0.300 24 I C -0.295 175.811 176.117 -0.018 0.000 1.017 24 I CA -0.756 60.530 61.300 -0.024 0.000 1.098 24 I CB 2.116 40.091 38.000 -0.042 0.000 1.279 24 I HN 0.220 nan 8.210 nan 0.000 0.437 25 T N 4.958 119.502 114.554 -0.017 0.000 2.729 25 T HA 0.398 4.749 4.350 0.001 0.000 0.296 25 T C -0.097 174.594 174.700 -0.015 0.000 0.928 25 T CA -0.215 61.878 62.100 -0.012 0.000 1.045 25 T CB 0.881 69.744 68.868 -0.009 0.000 0.902 25 T HN 0.390 nan 8.240 nan 0.000 0.500 26 V N 3.866 123.774 119.914 -0.010 0.000 2.417 26 V HA 0.334 4.454 4.120 0.001 0.000 0.291 26 V C 0.295 176.388 176.094 -0.002 0.000 1.024 26 V CA -0.783 61.511 62.300 -0.010 0.000 0.861 26 V CB 1.966 33.784 31.823 -0.009 0.000 0.985 26 V HN 0.872 nan 8.190 nan 0.000 0.436 27 S N 5.700 121.399 115.700 -0.002 0.000 2.439 27 S HA 0.590 5.060 4.470 0.001 0.000 0.282 27 S C -0.343 174.263 174.600 0.010 0.000 1.170 27 S CA -0.128 58.075 58.200 0.004 0.000 1.054 27 S CB 0.297 63.498 63.200 0.002 0.000 0.956 27 S HN 0.636 nan 8.310 nan 0.000 0.490 28 I N 5.071 125.649 120.570 0.013 0.000 2.499 28 I HA 0.466 4.636 4.170 0.001 0.000 0.288 28 I C -2.562 173.565 176.117 0.017 0.000 1.048 28 I CA -2.571 58.740 61.300 0.018 0.000 1.062 28 I CB 1.916 39.929 38.000 0.021 0.000 1.238 28 I HN 0.380 nan 8.210 nan 0.000 0.426 29 P HA 0.113 nan 4.420 nan 0.000 0.269 29 P C 0.532 177.841 177.300 0.016 0.000 1.209 29 P CA -0.417 62.693 63.100 0.017 0.000 0.776 29 P CB 0.808 32.519 31.700 0.018 0.000 0.876 30 L N 3.007 124.238 121.223 0.014 0.000 2.021 30 L HA -0.251 4.090 4.340 0.001 0.000 0.215 30 L C 1.927 178.805 176.870 0.014 0.000 1.074 30 L CA 2.034 56.881 54.840 0.013 0.000 0.760 30 L CB -0.524 41.541 42.059 0.011 0.000 0.889 30 L HN 0.351 nan 8.230 nan 0.000 0.433 31 K N -1.564 118.844 120.400 0.014 0.000 2.148 31 K HA -0.090 4.230 4.320 0.001 0.000 0.204 31 K C 1.849 178.459 176.600 0.017 0.000 1.050 31 K CA 1.376 57.672 56.287 0.014 0.000 0.942 31 K CB -0.170 32.338 32.500 0.013 0.000 0.724 31 K HN 0.259 nan 8.250 nan 0.000 0.446 32 V N 1.321 121.246 119.914 0.020 0.000 2.548 32 V HA -0.177 3.943 4.120 0.001 0.000 0.249 32 V C 2.075 178.183 176.094 0.024 0.000 1.055 32 V CA 1.034 63.348 62.300 0.024 0.000 1.065 32 V CB -0.321 31.520 31.823 0.029 0.000 0.681 32 V HN 0.209 nan 8.190 nan 0.000 0.462 33 L N 0.810 122.045 121.223 0.021 0.000 2.056 33 L HA -0.113 4.227 4.340 0.001 0.000 0.207 33 L C 2.469 179.351 176.870 0.019 0.000 1.078 33 L CA 2.008 56.860 54.840 0.021 0.000 0.749 33 L CB -0.801 41.269 42.059 0.018 0.000 0.901 33 L HN 0.256 nan 8.230 nan 0.000 0.433 34 K N 0.235 120.645 120.400 0.016 0.000 2.057 34 K HA -0.173 4.148 4.320 0.001 0.000 0.207 34 K C 2.027 178.636 176.600 0.015 0.000 1.049 34 K CA 2.084 58.379 56.287 0.014 0.000 0.931 34 K CB -0.401 32.106 32.500 0.012 0.000 0.714 34 K HN 0.494 nan 8.250 nan 0.000 0.440 35 I N 1.264 121.844 120.570 0.017 0.000 2.315 35 I HA -0.256 3.915 4.170 0.001 0.000 0.248 35 I C 2.483 178.612 176.117 0.020 0.000 1.117 35 I CA 0.459 61.769 61.300 0.017 0.000 1.404 35 I CB -0.240 37.770 38.000 0.017 0.000 1.071 35 I HN 0.136 nan 8.210 nan 0.000 0.419 36 L N 0.508 121.745 121.223 0.024 0.000 2.005 36 L HA -0.141 4.200 4.340 0.001 0.000 0.207 36 L C 2.465 179.351 176.870 0.028 0.000 1.072 36 L CA 2.109 56.967 54.840 0.030 0.000 0.744 36 L CB -0.893 41.186 42.059 0.034 0.000 0.895 36 L HN 0.088 nan 8.230 nan 0.000 0.433 37 T N -0.439 114.129 114.554 0.024 0.000 2.803 37 T HA -0.162 4.189 4.350 0.001 0.000 0.269 37 T C 1.425 176.135 174.700 0.018 0.000 1.052 37 T CA 1.518 63.631 62.100 0.021 0.000 1.136 37 T CB -0.376 68.502 68.868 0.018 0.000 0.864 37 T HN 0.374 nan 8.240 nan 0.000 0.467 38 D N 0.575 120.984 120.400 0.016 0.000 2.144 38 D HA -0.049 4.592 4.640 0.001 0.000 0.200 38 D C 2.214 178.522 176.300 0.014 0.000 0.978 38 D CA 0.822 54.830 54.000 0.013 0.000 0.833 38 D CB -0.211 40.596 40.800 0.011 0.000 0.961 38 D HN 0.362 nan 8.370 nan 0.000 0.470 39 E N 0.639 120.849 120.200 0.017 0.000 2.152 39 E HA -0.085 4.266 4.350 0.001 0.000 0.192 39 E C 1.920 178.534 176.600 0.023 0.000 0.983 39 E CA 0.675 57.086 56.400 0.019 0.000 0.818 39 E CB 0.055 29.768 29.700 0.022 0.000 0.758 39 E HN 0.015 nan 8.360 nan 0.000 0.467 40 R N -0.020 120.495 120.500 0.026 0.000 2.073 40 R HA -0.084 4.256 4.340 0.001 0.000 0.229 40 R C 2.075 178.386 176.300 0.018 0.000 1.120 40 R CA 1.933 58.049 56.100 0.028 0.000 0.967 40 R CB -0.666 29.652 30.300 0.030 0.000 0.862 40 R HN 0.413 nan 8.270 nan 0.000 0.436 41 T N -1.807 112.755 114.554 0.014 0.000 2.995 41 T HA -0.054 4.296 4.350 0.001 0.000 0.269 41 T C 1.992 176.696 174.700 0.007 0.000 1.091 41 T CA 0.731 62.837 62.100 0.009 0.000 1.128 41 T CB -0.195 68.678 68.868 0.008 0.000 0.891 41 T HN 0.239 nan 8.240 nan 0.000 0.492 42 R N 0.907 121.412 120.500 0.009 0.000 2.073 42 R HA 0.085 4.426 4.340 0.001 0.000 0.229 42 R C 2.748 179.052 176.300 0.005 0.000 1.120 42 R CA 0.782 56.886 56.100 0.006 0.000 0.967 42 R CB -0.063 30.241 30.300 0.007 0.000 0.862 42 R HN 0.369 nan 8.270 nan 0.000 0.436 43 R N 0.185 120.690 120.500 0.009 0.000 2.092 43 R HA -0.079 4.262 4.340 0.001 0.000 0.231 43 R C 2.288 178.586 176.300 -0.003 0.000 1.119 43 R CA 1.377 57.481 56.100 0.006 0.000 0.970 43 R CB -0.073 30.236 30.300 0.016 0.000 0.864 43 R HN 0.134 nan 8.270 nan 0.000 0.440 44 K N 0.358 120.757 120.400 -0.001 0.000 1.991 44 K HA -0.147 4.174 4.320 0.001 0.000 0.212 44 K C 2.123 178.719 176.600 -0.008 0.000 1.049 44 K CA 1.930 58.213 56.287 -0.007 0.000 0.932 44 K CB -0.312 32.186 32.500 -0.002 0.000 0.717 44 K HN 0.126 nan 8.250 nan 0.000 0.441 45 V N -0.309 119.603 119.914 -0.004 0.000 2.568 45 V HA -0.211 3.909 4.120 0.001 0.000 0.253 45 V C 1.285 177.375 176.094 -0.006 0.000 1.072 45 V CA 1.848 64.146 62.300 -0.004 0.000 1.084 45 V CB -0.553 31.269 31.823 -0.002 0.000 0.676 45 V HN 0.295 nan 8.190 nan 0.000 0.469 46 N N 0.945 119.642 118.700 -0.006 0.000 2.398 46 N HA -0.010 4.730 4.740 0.001 0.000 0.188 46 N C 0.783 176.286 175.510 -0.011 0.000 1.122 46 N CA 0.714 53.760 53.050 -0.006 0.000 0.866 46 N CB -0.328 38.157 38.487 -0.004 0.000 0.970 46 N HN 0.780 nan 8.380 nan 0.000 0.462 47 N N 0.663 119.354 118.700 -0.015 0.000 2.735 47 N HA -0.176 4.564 4.740 0.001 0.000 0.248 47 N C -0.907 174.584 175.510 -0.032 0.000 1.083 47 N CA 0.030 53.066 53.050 -0.023 0.000 0.703 47 N CB -1.034 37.441 38.487 -0.020 0.000 1.005 47 N HN 0.244 nan 8.380 nan 0.000 0.550 48 L N 0.937 122.142 121.223 -0.030 0.000 2.399 48 L HA 0.387 4.728 4.340 0.001 0.000 0.266 48 L C 1.342 178.165 176.870 -0.078 0.000 1.114 48 L CA -0.594 54.223 54.840 -0.038 0.000 0.804 48 L CB 0.801 42.853 42.059 -0.012 0.000 1.146 48 L HN 0.085 nan 8.230 nan 0.000 0.451 49 R N 0.523 120.945 120.500 -0.131 0.000 2.726 49 R HA 0.127 4.468 4.340 0.001 0.000 0.272 49 R C -0.067 176.061 176.300 -0.287 0.000 1.097 49 R CA -0.573 55.336 56.100 -0.319 0.000 1.198 49 R CB 0.072 30.064 30.300 -0.514 0.000 1.114 49 R HN 0.630 nan 8.270 nan 0.000 0.550 50 H N -1.903 117.062 119.070 -0.174 0.000 2.713 50 H HA -0.163 4.393 4.556 0.001 0.000 0.311 50 H C -0.526 174.760 175.328 -0.070 0.000 1.175 50 H CA 0.632 56.555 56.048 -0.209 0.000 1.143 50 H CB -1.677 27.808 29.762 -0.460 0.000 1.434 50 H HN 0.703 nan 8.280 nan 0.000 0.418 51 A N 1.471 124.295 122.820 0.007 0.000 3.091 51 A HA 0.442 4.762 4.320 0.001 0.000 0.264 51 A C 1.000 178.605 177.584 0.035 0.000 1.673 51 A CA 0.540 52.591 52.037 0.023 0.000 1.362 51 A CB -0.124 18.874 19.000 -0.004 0.000 1.137 51 A HN 0.487 nan 8.150 nan 0.000 0.617 52 T N -3.160 111.433 114.554 0.065 0.000 2.900 52 T HA 0.357 4.708 4.350 0.001 0.000 0.303 52 T C 0.458 175.203 174.700 0.076 0.000 1.142 52 T CA -0.798 61.341 62.100 0.065 0.000 1.007 52 T CB 1.134 70.048 68.868 0.077 0.000 1.156 52 T HN 0.090 nan 8.240 nan 0.000 0.490 53 N N 0.982 119.719 118.700 0.061 0.000 2.244 53 N HA -0.050 4.691 4.740 0.001 0.000 0.183 53 N C 1.961 177.514 175.510 0.072 0.000 1.016 53 N CA 1.274 54.359 53.050 0.059 0.000 0.866 53 N CB -0.531 37.982 38.487 0.044 0.000 0.980 53 N HN 0.640 nan 8.380 nan 0.000 0.430 54 S N 1.165 116.911 115.700 0.077 0.000 2.343 54 S HA -0.100 4.371 4.470 0.001 0.000 0.219 54 S C 1.735 176.404 174.600 0.115 0.000 1.033 54 S CA 1.026 59.275 58.200 0.083 0.000 1.014 54 S CB -0.292 62.958 63.200 0.083 0.000 0.915 54 S HN 0.435 nan 8.310 nan 0.000 0.435 55 E N 1.028 121.329 120.200 0.168 0.000 2.110 55 E HA -0.098 4.253 4.350 0.001 0.000 0.193 55 E C 2.070 178.795 176.600 0.210 0.000 0.988 55 E CA 0.816 57.376 56.400 0.265 0.000 0.804 55 E CB -0.341 29.585 29.700 0.377 0.000 0.745 55 E HN 0.382 nan 8.360 nan 0.000 0.458 56 L N 0.551 121.867 121.223 0.155 0.000 2.017 56 L HA -0.207 4.134 4.340 0.001 0.000 0.208 56 L C 2.450 179.379 176.870 0.099 0.000 1.073 56 L CA 0.954 55.864 54.840 0.117 0.000 0.745 56 L CB -0.282 41.830 42.059 0.088 0.000 0.894 56 L HN 0.179 nan 8.230 nan 0.000 0.432 57 L N -1.277 120.003 121.223 0.095 0.000 2.046 57 L HA -0.262 4.079 4.340 0.001 0.000 0.208 57 L C 2.659 179.606 176.870 0.127 0.000 1.077 57 L CA 1.114 56.014 54.840 0.101 0.000 0.747 57 L CB -0.509 41.596 42.059 0.077 0.000 0.896 57 L HN 0.423 nan 8.230 nan 0.000 0.432 58 C N -0.436 118.923 119.300 0.098 0.000 2.440 58 C HA -0.110 4.351 4.460 0.001 0.000 0.278 58 C C 2.593 177.627 174.990 0.073 0.000 1.295 58 C CA 0.348 59.420 59.018 0.091 0.000 1.738 58 C CB -0.690 27.064 27.740 0.023 0.000 1.987 58 C HN 0.505 nan 8.230 nan 0.000 0.492 59 E N 1.174 121.390 120.200 0.027 0.000 2.051 59 E HA -0.186 4.165 4.350 0.001 0.000 0.192 59 E C 2.406 179.027 176.600 0.035 0.000 0.991 59 E CA 1.451 57.838 56.400 -0.021 0.000 0.799 59 E CB -0.271 29.438 29.700 0.015 0.000 0.748 59 E HN 0.656 nan 8.360 nan 0.000 0.449 60 A N 0.918 123.787 122.820 0.083 0.000 1.902 60 A HA -0.207 4.114 4.320 0.001 0.000 0.217 60 A C 2.001 179.671 177.584 0.144 0.000 1.181 60 A CA 1.279 53.382 52.037 0.110 0.000 0.623 60 A CB -0.759 18.308 19.000 0.112 0.000 0.818 60 A HN 0.350 nan 8.150 nan 0.000 0.443 61 F N 0.496 120.504 119.950 0.097 0.000 2.102 61 F HA -0.118 4.410 4.527 0.001 0.000 0.298 61 F C 1.934 177.835 175.800 0.169 0.000 1.105 61 F CA 1.706 59.808 58.000 0.170 0.000 1.239 61 F CB -0.294 38.762 39.000 0.093 0.000 0.991 61 F HN 0.137 nan 8.300 nan 0.000 0.474 62 L N -0.479 120.757 121.223 0.021 0.000 2.046 62 L HA -0.278 4.062 4.340 0.001 0.000 0.208 62 L C 2.755 179.514 176.870 -0.184 0.000 1.077 62 L CA 1.813 56.598 54.840 -0.093 0.000 0.747 62 L CB -1.157 40.862 42.059 -0.067 0.000 0.896 62 L HN 0.327 nan 8.230 nan 0.000 0.432 63 H N 0.218 119.158 119.070 -0.217 0.000 2.319 63 H HA -0.184 4.373 4.556 0.001 0.000 0.299 63 H C 2.083 177.253 175.328 -0.263 0.000 1.092 63 H CA 1.709 57.610 56.048 -0.245 0.000 1.302 63 H CB 0.377 30.022 29.762 -0.194 0.000 1.373 63 H HN 0.349 nan 8.280 nan 0.000 0.497 64 A N -0.200 122.395 122.820 -0.375 0.000 1.968 64 A HA -0.064 4.256 4.320 0.001 0.000 0.217 64 A C 1.903 178.988 177.584 -0.833 0.000 1.169 64 A CA 1.063 52.754 52.037 -0.578 0.000 0.638 64 A CB -0.597 18.120 19.000 -0.471 0.000 0.812 64 A HN 0.391 nan 8.150 nan 0.000 0.446 65 F N -0.855 118.779 119.950 -0.527 0.000 2.653 65 F HA 0.066 4.593 4.527 0.001 0.000 0.288 65 F C 2.542 178.174 175.800 -0.280 0.000 1.121 65 F CA 1.316 59.044 58.000 -0.453 0.000 1.384 65 F CB 0.217 38.798 39.000 -0.698 0.000 1.115 65 F HN 0.283 nan 8.300 nan 0.000 0.599 66 T N -4.124 110.359 114.554 -0.118 0.000 2.990 66 T HA 0.413 4.764 4.350 0.001 0.000 0.249 66 T C 1.736 176.455 174.700 0.031 0.000 1.039 66 T CA 0.661 62.770 62.100 0.014 0.000 1.036 66 T CB 0.470 69.397 68.868 0.098 0.000 0.994 66 T HN 0.344 nan 8.240 nan 0.000 0.489 67 G N 1.298 109.986 108.800 -0.188 0.000 2.157 67 G HA2 -0.261 3.700 3.960 0.001 0.000 0.239 67 G HA3 -0.261 3.700 3.960 0.001 0.000 0.239 67 G C -0.128 174.507 174.900 -0.442 0.000 0.982 67 G CA 0.149 45.090 45.100 -0.266 0.000 0.650 67 G HN 0.894 nan 8.290 nan 0.000 0.527 68 Q N 1.095 120.497 119.800 -0.662 0.000 2.274 68 Q HA 0.363 4.703 4.340 0.001 0.000 0.280 68 Q C -2.077 173.563 176.000 -0.599 0.000 1.047 68 Q CA -1.295 53.762 55.803 -1.243 0.000 0.907 68 Q CB 0.556 28.780 28.738 -0.855 0.000 1.171 68 Q HN 0.234 nan 8.270 nan 0.000 0.381 69 P HA -0.093 nan 4.420 nan 0.000 0.265 69 P C -0.814 176.345 177.300 -0.235 0.000 1.187 69 P CA 0.480 63.412 63.100 -0.280 0.000 0.766 69 P CB 0.474 31.998 31.700 -0.293 0.000 0.820 70 L N 5.167 126.236 121.223 -0.256 0.000 2.456 70 L HA 0.398 4.738 4.340 0.001 0.000 0.257 70 L C -1.651 175.151 176.870 -0.114 0.000 1.162 70 L CA -1.891 52.815 54.840 -0.223 0.000 0.808 70 L CB 0.276 42.130 42.059 -0.343 0.000 1.136 70 L HN 0.284 nan 8.230 nan 0.000 0.466 71 P HA 0.160 nan 4.420 nan 0.000 0.285 71 P C -1.320 175.980 177.300 0.001 0.000 1.259 71 P CA -0.525 62.587 63.100 0.019 0.000 0.794 71 P CB 1.201 32.966 31.700 0.109 0.000 0.940 72 D N 1.504 121.904 120.400 -0.000 0.000 2.358 72 D HA 0.038 4.678 4.640 0.001 0.000 0.244 72 D C 1.096 177.404 176.300 0.014 0.000 1.163 72 D CA -0.100 53.897 54.000 -0.005 0.000 0.945 72 D CB 0.613 41.409 40.800 -0.007 0.000 1.152 72 D HN 0.276 nan 8.370 nan 0.000 0.451 73 D N 0.560 120.965 120.400 0.008 0.000 2.178 73 D HA -0.117 4.524 4.640 0.001 0.000 0.201 73 D C 1.700 178.009 176.300 0.015 0.000 0.980 73 D CA 0.991 54.999 54.000 0.013 0.000 0.842 73 D CB -0.051 40.752 40.800 0.005 0.000 0.948 73 D HN 0.411 nan 8.370 nan 0.000 0.472 74 A N 0.887 123.714 122.820 0.012 0.000 1.933 74 A HA -0.177 4.143 4.320 0.001 0.000 0.218 74 A C 1.736 179.334 177.584 0.023 0.000 1.175 74 A CA 1.490 53.534 52.037 0.013 0.000 0.628 74 A CB -0.294 18.711 19.000 0.008 0.000 0.814 74 A HN 0.065 nan 8.150 nan 0.000 0.444 75 D N -0.168 120.251 120.400 0.032 0.000 2.264 75 D HA -0.040 4.601 4.640 0.001 0.000 0.208 75 D C 1.292 177.637 176.300 0.074 0.000 0.966 75 D CA 0.843 54.875 54.000 0.052 0.000 0.864 75 D CB -0.084 40.752 40.800 0.060 0.000 0.933 75 D HN 0.486 nan 8.370 nan 0.000 0.499 76 L N 0.526 121.786 121.223 0.061 0.000 2.700 76 L HA 0.143 4.483 4.340 0.001 0.000 0.234 76 L C 0.472 177.345 176.870 0.005 0.000 1.156 76 L CA -0.308 54.563 54.840 0.053 0.000 0.946 76 L CB 0.244 42.340 42.059 0.061 0.000 1.216 76 L HN -0.289 nan 8.230 nan 0.000 0.493 77 R N 1.239 121.744 120.500 0.008 0.000 2.491 77 R HA 0.076 4.416 4.340 0.001 0.000 0.283 77 R C 0.785 177.077 176.300 -0.014 0.000 1.072 77 R CA 0.025 56.122 56.100 -0.005 0.000 1.048 77 R CB 0.533 30.834 30.300 0.002 0.000 0.983 77 R HN 0.139 nan 8.270 nan 0.000 0.450 78 K N 1.737 122.121 120.400 -0.027 0.000 2.504 78 K HA -0.095 4.225 4.320 0.001 0.000 0.195 78 K C 0.712 177.302 176.600 -0.017 0.000 1.036 78 K CA 0.908 57.175 56.287 -0.033 0.000 0.984 78 K CB 0.288 32.763 32.500 -0.042 0.000 0.788 78 K HN 0.409 nan 8.250 nan 0.000 0.488 79 E N 0.443 120.638 120.200 -0.008 0.000 2.385 79 E HA 0.006 4.356 4.350 0.001 0.000 0.194 79 E C 0.383 176.986 176.600 0.005 0.000 1.013 79 E CA 0.296 56.694 56.400 -0.002 0.000 0.866 79 E CB 0.239 29.938 29.700 -0.001 0.000 0.832 79 E HN 0.093 nan 8.360 nan 0.000 0.500 80 R N 0.471 120.977 120.500 0.009 0.000 2.540 80 R HA 0.380 4.720 4.340 0.001 0.000 0.287 80 R C -0.471 175.845 176.300 0.026 0.000 0.980 80 R CA -0.365 55.747 56.100 0.019 0.000 0.966 80 R CB 1.033 31.348 30.300 0.024 0.000 1.106 80 R HN -0.039 nan 8.270 nan 0.000 0.480 81 S N 1.695 117.418 115.700 0.037 0.000 2.572 81 S HA -0.053 4.417 4.470 0.001 0.000 0.279 81 S C -0.179 174.469 174.600 0.079 0.000 1.341 81 S CA -0.314 57.917 58.200 0.051 0.000 1.043 81 S CB 0.742 63.976 63.200 0.057 0.000 0.887 81 S HN 0.554 nan 8.310 nan 0.000 0.516 82 D N 2.428 122.888 120.400 0.100 0.000 2.540 82 D HA 0.084 4.725 4.640 0.001 0.000 0.237 82 D C 0.142 176.584 176.300 0.237 0.000 1.181 82 D CA 0.279 54.381 54.000 0.171 0.000 1.119 82 D CB -0.360 40.547 40.800 0.178 0.000 1.119 82 D HN 0.465 nan 8.370 nan 0.000 0.498 83 E N 0.736 121.046 120.200 0.183 0.000 2.264 83 E HA 0.391 4.742 4.350 0.001 0.000 0.260 83 E C 0.424 177.075 176.600 0.084 0.000 0.961 83 E CA -1.151 55.345 56.400 0.160 0.000 0.834 83 E CB 1.666 31.428 29.700 0.102 0.000 1.230 83 E HN 0.250 nan 8.360 nan 0.000 0.412 84 I N 2.763 123.288 120.570 -0.075 0.000 2.775 84 I HA -0.024 4.147 4.170 0.001 0.000 0.290 84 I C -2.065 173.979 176.117 -0.122 0.000 1.203 84 I CA -1.313 59.785 61.300 -0.336 0.000 1.433 84 I CB -0.060 37.553 38.000 -0.645 0.000 1.354 84 I HN 0.142 nan 8.210 nan 0.000 0.579 85 P HA -0.079 nan 4.420 nan 0.000 0.263 85 P C 0.437 177.720 177.300 -0.028 0.000 1.175 85 P CA 0.151 63.244 63.100 -0.012 0.000 0.761 85 P CB 0.439 32.134 31.700 -0.007 0.000 0.794 86 E N 2.695 122.889 120.200 -0.009 0.000 2.118 86 E HA -0.221 4.130 4.350 0.001 0.000 0.195 86 E C 1.959 178.558 176.600 -0.001 0.000 0.992 86 E CA 1.898 58.295 56.400 -0.005 0.000 0.804 86 E CB -0.720 28.982 29.700 0.002 0.000 0.741 86 E HN 0.509 nan 8.360 nan 0.000 0.458 87 A N 1.258 124.073 122.820 -0.008 0.000 1.902 87 A HA -0.072 4.248 4.320 0.001 0.000 0.217 87 A C 2.413 180.011 177.584 0.023 0.000 1.181 87 A CA 2.046 54.082 52.037 -0.002 0.000 0.623 87 A CB -0.519 18.467 19.000 -0.024 0.000 0.818 87 A HN 0.274 nan 8.150 nan 0.000 0.443 88 A N -0.177 122.643 122.820 -0.001 0.000 1.898 88 A HA -0.129 4.191 4.320 0.001 0.000 0.216 88 A C 2.109 179.806 177.584 0.187 0.000 1.181 88 A CA 1.698 53.782 52.037 0.077 0.000 0.620 88 A CB -0.421 18.546 19.000 -0.056 0.000 0.819 88 A HN 0.523 nan 8.150 nan 0.000 0.442 89 K N -0.658 119.768 120.400 0.043 0.000 2.032 89 K HA -0.217 4.103 4.320 0.001 0.000 0.209 89 K C 2.122 178.735 176.600 0.021 0.000 1.048 89 K CA 1.669 57.959 56.287 0.006 0.000 0.927 89 K CB -0.144 32.345 32.500 -0.019 0.000 0.712 89 K HN 0.477 nan 8.250 nan 0.000 0.441 90 E N 1.393 121.613 120.200 0.032 0.000 2.077 90 E HA -0.147 4.204 4.350 0.001 0.000 0.193 90 E C 1.741 178.361 176.600 0.033 0.000 0.989 90 E CA 1.228 57.643 56.400 0.025 0.000 0.800 90 E CB -0.168 29.546 29.700 0.023 0.000 0.746 90 E HN 0.268 nan 8.360 nan 0.000 0.452 91 I N -0.198 120.424 120.570 0.088 0.000 2.252 91 I HA -0.284 3.887 4.170 0.001 0.000 0.245 91 I C 2.483 178.593 176.117 -0.012 0.000 1.102 91 I CA 1.120 62.481 61.300 0.102 0.000 1.385 91 I CB -0.308 37.870 38.000 0.297 0.000 1.064 91 I HN 0.193 nan 8.210 nan 0.000 0.414 92 M N -0.042 119.534 119.600 -0.040 0.000 2.080 92 M HA -0.240 4.241 4.480 0.001 0.000 0.260 92 M C 2.500 178.701 176.300 -0.166 0.000 1.068 92 M CA 1.927 57.084 55.300 -0.238 0.000 1.109 92 M CB -0.496 31.952 32.600 -0.253 0.000 1.342 92 M HN 0.110 nan 8.290 nan 0.000 0.405 93 R N 0.178 120.628 120.500 -0.083 0.000 2.081 93 R HA -0.146 4.195 4.340 0.001 0.000 0.235 93 R C 1.859 178.128 176.300 -0.052 0.000 1.131 93 R CA 1.449 57.517 56.100 -0.054 0.000 0.960 93 R CB -0.320 29.966 30.300 -0.024 0.000 0.856 93 R HN 0.511 nan 8.270 nan 0.000 0.436 94 E N -0.258 119.914 120.200 -0.047 0.000 2.418 94 E HA -0.065 4.286 4.350 0.001 0.000 0.197 94 E C 1.327 177.889 176.600 -0.064 0.000 1.026 94 E CA 0.529 56.905 56.400 -0.041 0.000 0.862 94 E CB 0.220 29.906 29.700 -0.023 0.000 0.799 94 E HN 0.234 nan 8.360 nan 0.000 0.518 95 M N -0.710 118.827 119.600 -0.105 0.000 2.428 95 M HA 0.162 4.642 4.480 0.001 0.000 0.239 95 M C 0.940 177.168 176.300 -0.120 0.000 1.121 95 M CA 0.422 55.639 55.300 -0.138 0.000 1.019 95 M CB 0.540 32.997 32.600 -0.239 0.000 1.485 95 M HN 0.186 nan 8.290 nan 0.000 0.484 96 G N 2.417 111.165 108.800 -0.088 0.000 2.212 96 G HA2 -0.222 3.738 3.960 0.001 0.000 0.255 96 G HA3 -0.222 3.738 3.960 0.001 0.000 0.255 96 G C -0.128 174.738 174.900 -0.056 0.000 1.062 96 G CA -0.160 44.906 45.100 -0.056 0.000 0.815 96 G HN 0.492 nan 8.290 nan 0.000 0.497 97 I N 0.046 120.559 120.570 -0.095 0.000 2.447 97 I HA 0.229 4.399 4.170 0.001 0.000 0.287 97 I C 0.191 176.280 176.117 -0.045 0.000 1.023 97 I CA -0.838 60.407 61.300 -0.092 0.000 1.083 97 I CB 1.883 39.691 38.000 -0.319 0.000 1.245 97 I HN 0.172 nan 8.210 nan 0.000 0.434 98 N N 8.441 127.175 118.700 0.057 0.000 2.399 98 N HA 0.165 4.906 4.740 0.001 0.000 0.259 98 N C -1.476 174.105 175.510 0.118 0.000 1.160 98 N CA -1.358 51.737 53.050 0.076 0.000 0.946 98 N CB 1.009 39.557 38.487 0.100 0.000 1.156 98 N HN 0.371 nan 8.380 nan 0.000 0.489 99 P HA -0.141 nan 4.420 nan 0.000 0.223 99 P C 0.163 177.547 177.300 0.140 0.000 1.151 99 P CA 1.105 64.240 63.100 0.058 0.000 0.787 99 P CB 0.406 32.094 31.700 -0.019 0.000 0.788 100 E N 0.014 120.288 120.200 0.122 0.000 2.158 100 E HA -0.064 4.287 4.350 0.001 0.000 0.191 100 E C 1.935 178.631 176.600 0.160 0.000 0.982 100 E CA 1.770 58.246 56.400 0.126 0.000 0.823 100 E CB -1.177 28.573 29.700 0.085 0.000 0.766 100 E HN 0.433 nan 8.360 nan 0.000 0.468 101 T N -2.988 111.671 114.554 0.176 0.000 3.037 101 T HA -0.029 4.322 4.350 0.001 0.000 0.251 101 T C 0.747 175.588 174.700 0.234 0.000 1.079 101 T CA -0.522 61.679 62.100 0.169 0.000 1.067 101 T CB -0.285 68.657 68.868 0.124 0.000 0.948 101 T HN 0.208 nan 8.240 nan 0.000 0.496 102 W N 3.128 124.495 121.300 0.111 0.000 2.435 102 W HA 0.207 4.868 4.660 0.001 0.000 0.337 102 W C -0.583 176.099 176.519 0.271 0.000 1.300 102 W CA 0.083 57.520 57.345 0.154 0.000 1.298 102 W CB 0.211 29.743 29.460 0.121 0.000 1.217 102 W HN 0.177 nan 8.180 nan 0.000 0.565 103 E N 5.351 125.355 120.200 -0.326 0.000 2.197 103 E HA 0.340 4.690 4.350 0.001 0.000 0.281 103 E C -0.954 175.513 176.600 -0.221 0.000 0.995 103 E CA -0.147 56.133 56.400 -0.199 0.000 0.808 103 E CB 0.854 30.423 29.700 -0.218 0.000 1.093 103 E HN 0.320 nan 8.360 nan 0.000 0.394 104 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 104 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 104 Y CB 0.000 38.616 38.460 0.260 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758