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 3abl_1_I DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.003 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.002 0.000 0.000 4 L N 1.745 122.966 121.223 -0.003 0.000 2.334 4 L HA 0.656 4.996 4.340 0.000 0.000 0.277 4 L C 1.028 177.896 176.870 -0.004 0.000 1.075 4 L CA -0.382 54.456 54.840 -0.004 0.000 0.804 4 L CB 1.609 43.665 42.059 -0.004 0.000 1.174 4 L HN 0.989 nan 8.230 nan 0.000 0.438 5 A N 2.995 125.812 122.820 -0.005 0.000 2.366 5 A HA 0.214 4.534 4.320 0.000 0.000 0.249 5 A C 0.013 177.594 177.584 -0.005 0.000 1.084 5 A CA -0.372 51.662 52.037 -0.005 0.000 0.794 5 A CB 0.263 19.260 19.000 -0.005 0.000 1.034 5 A HN 0.739 nan 8.150 nan 0.000 0.491 6 K N 1.966 122.363 120.400 -0.005 0.000 2.416 6 K HA 0.271 4.591 4.320 0.000 0.000 0.283 6 K C -1.983 174.614 176.600 -0.006 0.000 1.037 6 K CA -0.921 55.363 56.287 -0.005 0.000 0.995 6 K CB 0.291 32.789 32.500 -0.004 0.000 0.938 6 K HN 0.630 nan 8.250 nan 0.000 0.475 7 P HA 0.111 nan 4.420 nan 0.000 0.283 7 P C -0.971 176.324 177.300 -0.008 0.000 1.278 7 P CA -0.716 62.378 63.100 -0.009 0.000 0.834 7 P CB 0.872 32.566 31.700 -0.011 0.000 1.150 8 Q N 0.508 120.302 119.800 -0.010 0.000 2.349 8 Q HA 0.058 4.398 4.340 0.000 0.000 0.287 8 Q C 0.465 176.460 176.000 -0.008 0.000 1.044 8 Q CA 0.983 56.781 55.803 -0.008 0.000 0.918 8 Q CB 0.800 29.532 28.738 -0.010 0.000 1.242 8 Q HN 0.490 nan 8.270 nan 0.000 0.405 9 M N 1.986 121.583 119.600 -0.005 0.000 2.231 9 M HA 0.175 4.655 4.480 0.000 0.000 0.347 9 M C -0.221 176.078 176.300 -0.003 0.000 0.901 9 M CA 0.241 55.539 55.300 -0.004 0.000 1.064 9 M CB 0.966 33.564 32.600 -0.004 0.000 1.861 9 M HN 0.270 nan 8.290 nan 0.000 0.638 10 R N 0.113 120.612 120.500 -0.001 0.000 2.711 10 R HA 0.640 4.980 4.340 0.000 0.000 0.284 10 R C 0.669 176.970 176.300 0.003 0.000 0.968 10 R CA -0.375 55.726 56.100 0.001 0.000 0.924 10 R CB 1.145 31.445 30.300 0.001 0.000 1.162 10 R HN 0.223 nan 8.270 nan 0.000 0.465 11 G N 1.635 110.438 108.800 0.005 0.000 2.249 11 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 11 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 11 G C 0.591 175.498 174.900 0.011 0.000 1.036 11 G CA 0.410 45.515 45.100 0.009 0.000 0.824 11 G HN 0.591 nan 8.290 nan 0.000 0.504 12 L N -1.301 119.926 121.223 0.007 0.000 2.083 12 L HA -0.029 4.311 4.340 0.000 0.000 0.209 12 L C 2.796 179.677 176.870 0.018 0.000 1.083 12 L CA 1.551 56.396 54.840 0.007 0.000 0.752 12 L CB -0.413 41.646 42.059 0.000 0.000 0.899 12 L HN 0.398 nan 8.230 nan 0.000 0.433 13 L N -0.029 121.205 121.223 0.018 0.000 2.072 13 L HA -0.049 4.291 4.340 0.000 0.000 0.205 13 L C 2.607 179.501 176.870 0.039 0.000 1.079 13 L CA 1.799 56.654 54.840 0.024 0.000 0.752 13 L CB -0.525 41.543 42.059 0.015 0.000 0.906 13 L HN 0.114 nan 8.230 nan 0.000 0.436 14 A N -0.595 122.245 122.820 0.034 0.000 1.930 14 A HA -0.169 4.151 4.320 0.000 0.000 0.217 14 A C 2.496 180.115 177.584 0.058 0.000 1.175 14 A CA 1.346 53.407 52.037 0.040 0.000 0.627 14 A CB -0.603 18.413 19.000 0.027 0.000 0.815 14 A HN 0.410 nan 8.150 nan 0.000 0.443 15 R N -0.087 120.445 120.500 0.053 0.000 2.066 15 R HA -0.123 4.217 4.340 0.000 0.000 0.232 15 R C 2.432 178.801 176.300 0.114 0.000 1.131 15 R CA 1.668 57.807 56.100 0.065 0.000 0.955 15 R CB -0.452 29.867 30.300 0.031 0.000 0.851 15 R HN 0.633 nan 8.270 nan 0.000 0.432 16 R N 0.568 121.136 120.500 0.112 0.000 2.091 16 R HA -0.170 4.170 4.340 0.000 0.000 0.238 16 R C 2.384 178.880 176.300 0.327 0.000 1.136 16 R CA 1.595 57.819 56.100 0.207 0.000 0.959 16 R CB -0.458 29.928 30.300 0.143 0.000 0.856 16 R HN 0.193 nan 8.270 nan 0.000 0.437 17 L N 1.464 122.802 121.223 0.192 0.000 1.989 17 L HA -0.183 4.157 4.340 0.000 0.000 0.211 17 L C 2.621 179.592 176.870 0.169 0.000 1.071 17 L CA 1.933 56.871 54.840 0.163 0.000 0.749 17 L CB -0.699 41.413 42.059 0.088 0.000 0.890 17 L HN 0.160 nan 8.230 nan 0.000 0.431 18 R N -1.200 119.381 120.500 0.134 0.000 2.082 18 R HA -0.276 4.064 4.340 0.000 0.000 0.234 18 R C 2.446 178.808 176.300 0.103 0.000 1.136 18 R CA 2.307 58.464 56.100 0.096 0.000 0.935 18 R CB -0.893 29.454 30.300 0.079 0.000 0.842 18 R HN 0.441 nan 8.270 nan 0.000 0.430 19 F N 0.982 120.923 119.950 -0.016 0.000 2.085 19 F HA -0.309 4.218 4.527 0.000 0.000 0.299 19 F C 1.944 177.647 175.800 -0.162 0.000 1.096 19 F CA 2.474 60.407 58.000 -0.111 0.000 1.227 19 F CB -0.244 38.649 39.000 -0.178 0.000 0.983 19 F HN 0.270 nan 8.300 nan 0.000 0.482 20 H N -1.027 118.116 119.070 0.121 0.000 2.512 20 H HA 0.033 4.589 4.556 0.000 0.000 0.279 20 H C 2.237 177.559 175.328 -0.011 0.000 0.999 20 H CA 1.015 57.084 56.048 0.036 0.000 1.283 20 H CB 0.026 29.863 29.762 0.126 0.000 1.421 20 H HN 0.215 nan 8.280 nan 0.000 0.554 21 I N 0.053 120.680 120.570 0.094 0.000 2.353 21 I HA -0.171 3.999 4.170 0.000 0.000 0.248 21 I C 1.947 178.089 176.117 0.041 0.000 1.119 21 I CA 0.838 62.176 61.300 0.064 0.000 1.417 21 I CB -0.416 37.612 38.000 0.047 0.000 1.078 21 I HN 0.159 nan 8.210 nan 0.000 0.421 22 V N 1.098 120.995 119.914 -0.027 0.000 2.358 22 V HA -0.151 3.969 4.120 0.000 0.000 0.246 22 V C 2.695 178.778 176.094 -0.019 0.000 1.047 22 V CA 1.865 64.150 62.300 -0.024 0.000 1.035 22 V CB -1.405 30.357 31.823 -0.103 0.000 0.658 22 V HN 0.474 nan 8.190 nan 0.000 0.452 23 G N 0.107 108.803 108.800 -0.173 0.000 2.553 23 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 23 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 23 G C 1.815 176.702 174.900 -0.021 0.000 1.195 23 G CA 1.502 46.510 45.100 -0.154 0.000 0.779 23 G HN 0.618 nan 8.290 nan 0.000 0.577 24 A N 0.489 123.325 122.820 0.026 0.000 1.884 24 A HA -0.085 4.235 4.320 0.000 0.000 0.219 24 A C 2.234 179.861 177.584 0.072 0.000 1.197 24 A CA 2.019 54.084 52.037 0.046 0.000 0.637 24 A CB -0.772 18.264 19.000 0.059 0.000 0.827 24 A HN 0.573 nan 8.150 nan 0.000 0.450 25 F N 0.206 120.139 119.950 -0.028 0.000 2.065 25 F HA -0.295 4.232 4.527 0.000 0.000 0.298 25 F C 2.262 178.056 175.800 -0.011 0.000 1.112 25 F CA 2.469 60.459 58.000 -0.017 0.000 1.212 25 F CB -0.259 38.728 39.000 -0.022 0.000 0.975 25 F HN 0.141 nan 8.300 nan 0.000 0.476 26 M N 0.204 119.787 119.600 -0.028 0.000 2.080 26 M HA -0.185 4.295 4.480 0.000 0.000 0.260 26 M C 2.326 178.546 176.300 -0.133 0.000 1.068 26 M CA 1.390 56.615 55.300 -0.126 0.000 1.109 26 M CB -1.733 30.852 32.600 -0.024 0.000 1.342 26 M HN 0.133 nan 8.290 nan 0.000 0.405 27 V N -0.179 119.694 119.914 -0.068 0.000 2.380 27 V HA -0.283 3.837 4.120 0.000 0.000 0.251 27 V C 2.550 178.637 176.094 -0.012 0.000 1.063 27 V CA 1.996 64.277 62.300 -0.033 0.000 1.055 27 V CB -0.818 30.994 31.823 -0.020 0.000 0.657 27 V HN 0.456 nan 8.190 nan 0.000 0.455 28 S N -0.539 115.120 115.700 -0.069 0.000 2.357 28 S HA -0.077 4.393 4.470 0.000 0.000 0.221 28 S C 1.828 176.410 174.600 -0.031 0.000 1.031 28 S CA 1.049 59.229 58.200 -0.033 0.000 0.982 28 S CB -0.270 62.884 63.200 -0.077 0.000 0.853 28 S HN 0.342 nan 8.310 nan 0.000 0.458 29 L N 1.720 122.806 121.223 -0.229 0.000 2.042 29 L HA -0.071 4.269 4.340 0.000 0.000 0.210 29 L C 2.567 179.397 176.870 -0.066 0.000 1.076 29 L CA 1.904 56.623 54.840 -0.201 0.000 0.749 29 L CB -1.515 40.328 42.059 -0.360 0.000 0.893 29 L HN 0.406 nan 8.230 nan 0.000 0.432 30 G N -1.959 106.814 108.800 -0.045 0.000 2.432 30 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 30 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 30 G C 1.614 176.573 174.900 0.098 0.000 1.135 30 G CA 0.767 45.874 45.100 0.012 0.000 0.767 30 G HN 0.409 nan 8.290 nan 0.000 0.550 31 F N 1.945 121.906 119.950 0.018 0.000 2.219 31 F HA 0.335 4.862 4.527 0.000 0.000 0.294 31 F C 2.719 178.639 175.800 0.199 0.000 1.086 31 F CA 0.985 59.054 58.000 0.115 0.000 1.330 31 F CB -0.214 38.819 39.000 0.055 0.000 1.047 31 F HN 0.201 nan 8.300 nan 0.000 0.495 32 A N 0.312 123.187 122.820 0.092 0.000 1.884 32 A HA -0.268 4.052 4.320 0.000 0.000 0.219 32 A C 2.198 179.769 177.584 -0.022 0.000 1.197 32 A CA 2.786 54.831 52.037 0.014 0.000 0.637 32 A CB -1.601 17.428 19.000 0.048 0.000 0.827 32 A HN 0.464 nan 8.150 nan 0.000 0.450 33 T N -0.824 113.734 114.554 0.006 0.000 2.624 33 T HA -0.228 4.122 4.350 0.000 0.000 0.268 33 T C 1.616 176.343 174.700 0.046 0.000 1.041 33 T CA 1.914 64.026 62.100 0.020 0.000 1.159 33 T CB -0.502 68.370 68.868 0.006 0.000 0.863 33 T HN 0.563 nan 8.240 nan 0.000 0.434 34 F N 0.419 120.298 119.950 -0.120 0.000 2.171 34 F HA -0.101 4.426 4.527 0.000 0.000 0.300 34 F C 2.142 177.894 175.800 -0.079 0.000 1.090 34 F CA 0.956 58.905 58.000 -0.086 0.000 1.293 34 F CB -0.433 38.499 39.000 -0.114 0.000 1.013 34 F HN 0.226 nan 8.300 nan 0.000 0.486 35 Y N 1.063 121.099 120.300 -0.441 0.000 2.263 35 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 35 Y C 2.267 177.971 175.900 -0.326 0.000 1.130 35 Y CA 1.664 59.436 58.100 -0.548 0.000 1.179 35 Y CB -0.312 37.772 38.460 -0.627 0.000 0.998 35 Y HN -0.042 nan 8.280 nan 0.000 0.532 36 K N -0.612 119.769 120.400 -0.033 0.000 2.209 36 K HA -0.166 4.154 4.320 0.000 0.000 0.204 36 K C 1.757 178.300 176.600 -0.094 0.000 1.048 36 K CA 1.530 57.794 56.287 -0.038 0.000 0.940 36 K CB -0.300 32.221 32.500 0.036 0.000 0.729 36 K HN 0.395 nan 8.250 nan 0.000 0.451 37 F N 0.601 120.391 119.950 -0.266 0.000 2.147 37 F HA 0.015 4.542 4.527 0.000 0.000 0.291 37 F C 1.965 177.541 175.800 -0.374 0.000 1.093 37 F CA 1.185 59.029 58.000 -0.260 0.000 1.263 37 F CB -0.173 38.711 39.000 -0.194 0.000 1.036 37 F HN -0.101 nan 8.300 nan 0.000 0.481 38 A N -0.764 121.712 122.820 -0.573 0.000 2.123 38 A HA 0.216 4.536 4.320 0.000 0.000 0.214 38 A C 1.665 178.875 177.584 -0.625 0.000 1.152 38 A CA 1.481 53.082 52.037 -0.726 0.000 0.728 38 A CB -0.491 17.918 19.000 -0.985 0.000 0.814 38 A HN 0.321 nan 8.150 nan 0.000 0.464 39 V N -2.196 117.318 119.914 -0.665 0.000 3.449 39 V HA 0.192 4.312 4.120 0.000 0.000 0.208 39 V C 2.620 178.467 176.094 -0.411 0.000 1.269 39 V CA 0.703 62.638 62.300 -0.608 0.000 1.301 39 V CB -0.756 30.424 31.823 -1.072 0.000 1.306 39 V HN 0.369 nan 8.190 nan 0.000 0.531 40 A N 0.062 122.648 122.820 -0.390 0.000 1.845 40 A HA -0.183 4.137 4.320 0.000 0.000 0.215 40 A C 2.014 179.516 177.584 -0.137 0.000 1.195 40 A CA 1.985 53.914 52.037 -0.179 0.000 0.616 40 A CB -0.539 18.429 19.000 -0.054 0.000 0.832 40 A HN 0.479 nan 8.150 nan 0.000 0.443 41 E N -0.234 119.875 120.200 -0.151 0.000 2.110 41 E HA -0.171 4.179 4.350 0.000 0.000 0.193 41 E C 1.956 178.464 176.600 -0.154 0.000 0.988 41 E CA 1.245 57.572 56.400 -0.123 0.000 0.804 41 E CB -0.327 29.302 29.700 -0.119 0.000 0.745 41 E HN 0.699 nan 8.360 nan 0.000 0.458 42 K N 0.740 120.994 120.400 -0.242 0.000 2.063 42 K HA -0.210 4.110 4.320 0.000 0.000 0.208 42 K C 2.248 178.778 176.600 -0.118 0.000 1.048 42 K CA 1.601 57.749 56.287 -0.232 0.000 0.928 42 K CB 0.011 32.329 32.500 -0.304 0.000 0.713 42 K HN -0.091 nan 8.250 nan 0.000 0.442 43 R N 0.760 121.209 120.500 -0.086 0.000 2.062 43 R HA -0.045 4.295 4.340 0.000 0.000 0.229 43 R C 2.029 178.407 176.300 0.130 0.000 1.128 43 R CA 1.514 57.634 56.100 0.033 0.000 0.960 43 R CB 0.073 30.377 30.300 0.007 0.000 0.855 43 R HN 0.094 nan 8.270 nan 0.000 0.432 44 K N 0.379 120.806 120.400 0.046 0.000 2.147 44 K HA -0.185 4.135 4.320 0.000 0.000 0.205 44 K C 2.045 178.705 176.600 0.100 0.000 1.049 44 K CA 1.405 57.733 56.287 0.069 0.000 0.936 44 K CB -0.085 32.424 32.500 0.015 0.000 0.722 44 K HN 0.181 nan 8.250 nan 0.000 0.446 45 K N 1.012 121.437 120.400 0.041 0.000 2.116 45 K HA -0.024 4.296 4.320 0.000 0.000 0.203 45 K C 2.194 178.815 176.600 0.035 0.000 1.052 45 K CA 0.838 57.140 56.287 0.025 0.000 0.952 45 K CB -0.014 32.469 32.500 -0.030 0.000 0.729 45 K HN 0.073 nan 8.250 nan 0.000 0.446 46 A N 0.507 123.336 122.820 0.015 0.000 1.883 46 A HA -0.185 4.135 4.320 0.000 0.000 0.217 46 A C 1.897 179.441 177.584 -0.066 0.000 1.186 46 A CA 1.402 53.404 52.037 -0.058 0.000 0.624 46 A CB -0.879 18.032 19.000 -0.149 0.000 0.822 46 A HN 0.414 nan 8.150 nan 0.000 0.444 47 Y N -0.265 120.053 120.300 0.030 0.000 2.200 47 Y HA -0.024 4.526 4.550 0.000 0.000 0.290 47 Y C 2.944 178.980 175.900 0.227 0.000 1.137 47 Y CA 0.906 59.078 58.100 0.120 0.000 1.163 47 Y CB -0.588 37.942 38.460 0.117 0.000 0.988 47 Y HN 0.327 nan 8.280 nan 0.000 0.518 48 A N 0.164 123.148 122.820 0.272 0.000 1.877 48 A HA -0.210 4.110 4.320 0.000 0.000 0.216 48 A C 1.878 179.558 177.584 0.160 0.000 1.186 48 A CA 2.188 54.347 52.037 0.203 0.000 0.620 48 A CB -0.799 18.275 19.000 0.124 0.000 0.822 48 A HN 0.353 nan 8.150 nan 0.000 0.443 49 D N -1.350 119.111 120.400 0.102 0.000 2.144 49 D HA -0.102 4.538 4.640 0.000 0.000 0.200 49 D C 1.596 177.920 176.300 0.039 0.000 0.978 49 D CA 1.066 55.097 54.000 0.052 0.000 0.833 49 D CB -0.404 40.407 40.800 0.019 0.000 0.961 49 D HN 0.467 nan 8.370 nan 0.000 0.470 50 F N 0.019 119.892 119.950 -0.128 0.000 2.102 50 F HA -0.219 4.308 4.527 0.000 0.000 0.298 50 F C 1.862 177.520 175.800 -0.236 0.000 1.105 50 F CA 1.457 59.291 58.000 -0.277 0.000 1.239 50 F CB -0.314 38.356 39.000 -0.550 0.000 0.991 50 F HN -0.020 nan 8.300 nan 0.000 0.474 51 Y N -0.449 119.913 120.300 0.103 0.000 2.523 51 Y HA 0.046 4.596 4.550 0.000 0.000 0.279 51 Y C 2.437 178.376 175.900 0.065 0.000 1.139 51 Y CA 0.467 58.617 58.100 0.083 0.000 1.296 51 Y CB -0.317 38.244 38.460 0.169 0.000 1.045 51 Y HN -0.017 nan 8.280 nan 0.000 0.538 52 R N 0.930 121.521 120.500 0.152 0.000 2.094 52 R HA -0.161 4.179 4.340 0.000 0.000 0.239 52 R C 0.512 176.855 176.300 0.073 0.000 1.137 52 R CA 2.002 58.163 56.100 0.102 0.000 0.943 52 R CB -0.071 30.262 30.300 0.055 0.000 0.850 52 R HN 0.192 nan 8.270 nan 0.000 0.433 53 N N -0.353 118.365 118.700 0.031 0.000 2.401 53 N HA -0.027 4.713 4.740 0.000 0.000 0.264 53 N C -1.302 174.208 175.510 0.000 0.000 1.238 53 N CA -0.239 52.817 53.050 0.011 0.000 0.889 53 N CB 0.650 39.125 38.487 -0.020 0.000 1.196 53 N HN 0.181 nan 8.380 nan 0.000 0.511 54 Y N 2.080 122.315 120.300 -0.108 0.000 2.511 54 Y HA 0.116 4.666 4.550 0.000 0.000 0.332 54 Y C -0.042 175.825 175.900 -0.054 0.000 1.177 54 Y CA -0.179 57.810 58.100 -0.184 0.000 1.422 54 Y CB 0.578 38.911 38.460 -0.211 0.000 1.271 54 Y HN -0.042 nan 8.280 nan 0.000 0.550 55 D N 3.871 123.924 120.400 -0.579 0.000 2.461 55 D HA 0.134 4.774 4.640 0.000 0.000 0.240 55 D C 0.564 176.409 176.300 -0.758 0.000 1.094 55 D CA -0.006 53.700 54.000 -0.489 0.000 0.868 55 D CB 1.023 41.685 40.800 -0.231 0.000 1.062 55 D HN 0.658 nan 8.370 nan 0.000 0.530 56 S N 3.570 118.849 115.700 -0.702 0.000 2.399 56 S HA -0.170 4.300 4.470 0.000 0.000 0.231 56 S C 1.782 176.313 174.600 -0.114 0.000 1.022 56 S CA 0.448 58.373 58.200 -0.457 0.000 0.983 56 S CB -0.113 63.055 63.200 -0.053 0.000 0.803 56 S HN 0.446 nan 8.310 nan 0.000 0.480 57 M N 1.641 121.195 119.600 -0.077 0.000 2.236 57 M HA 0.153 4.633 4.480 0.000 0.000 0.266 57 M C 2.300 178.658 176.300 0.096 0.000 1.070 57 M CA 1.314 56.650 55.300 0.059 0.000 1.137 57 M CB -1.008 31.607 32.600 0.023 0.000 1.378 57 M HN 0.462 nan 8.290 nan 0.000 0.426 58 K N 0.112 120.499 120.400 -0.021 0.000 2.097 58 K HA -0.206 4.114 4.320 0.000 0.000 0.205 58 K C 1.631 178.236 176.600 0.009 0.000 1.050 58 K CA 1.594 57.872 56.287 -0.016 0.000 0.938 58 K CB -0.009 32.450 32.500 -0.068 0.000 0.718 58 K HN 0.100 nan 8.250 nan 0.000 0.442 59 D N 0.266 120.663 120.400 -0.005 0.000 2.084 59 D HA -0.209 4.431 4.640 0.000 0.000 0.194 59 D C 1.744 178.153 176.300 0.182 0.000 0.990 59 D CA 1.055 55.113 54.000 0.096 0.000 0.826 59 D CB -0.279 40.622 40.800 0.168 0.000 0.971 59 D HN 0.270 nan 8.370 nan 0.000 0.453 60 F N 1.190 121.203 119.950 0.104 0.000 2.091 60 F HA -0.229 4.298 4.527 0.000 0.000 0.299 60 F C 2.131 178.045 175.800 0.190 0.000 1.103 60 F CA 1.613 59.722 58.000 0.182 0.000 1.228 60 F CB -0.022 39.030 39.000 0.086 0.000 0.984 60 F HN -0.112 nan 8.300 nan 0.000 0.477 61 E N 0.760 120.879 120.200 -0.134 0.000 2.110 61 E HA -0.191 4.159 4.350 0.000 0.000 0.193 61 E C 2.109 178.593 176.600 -0.194 0.000 0.988 61 E CA 1.538 57.793 56.400 -0.241 0.000 0.804 61 E CB -0.422 29.261 29.700 -0.028 0.000 0.745 61 E HN 0.616 nan 8.360 nan 0.000 0.458 62 E N -0.352 119.788 120.200 -0.099 0.000 2.077 62 E HA -0.131 4.219 4.350 0.000 0.000 0.193 62 E C 2.112 178.646 176.600 -0.109 0.000 0.989 62 E CA 1.052 57.406 56.400 -0.075 0.000 0.800 62 E CB -0.103 29.579 29.700 -0.029 0.000 0.746 62 E HN 0.237 nan 8.360 nan 0.000 0.452 63 M N -0.052 119.480 119.600 -0.113 0.000 2.156 63 M HA -0.123 4.357 4.480 0.000 0.000 0.264 63 M C 2.471 178.606 176.300 -0.275 0.000 1.067 63 M CA 1.115 56.295 55.300 -0.199 0.000 1.131 63 M CB -0.083 32.444 32.600 -0.121 0.000 1.368 63 M HN -0.015 nan 8.290 nan 0.000 0.416 64 R N 0.876 121.242 120.500 -0.223 0.000 2.073 64 R HA -0.175 4.165 4.340 0.000 0.000 0.234 64 R C 1.875 178.105 176.300 -0.117 0.000 1.134 64 R CA 1.737 57.757 56.100 -0.134 0.000 0.952 64 R CB -0.052 29.962 30.300 -0.478 0.000 0.850 64 R HN 0.247 nan 8.270 nan 0.000 0.433 65 K N -0.283 120.037 120.400 -0.134 0.000 2.211 65 K HA -0.045 4.275 4.320 0.000 0.000 0.203 65 K C 1.809 178.361 176.600 -0.080 0.000 1.050 65 K CA 1.199 57.435 56.287 -0.085 0.000 0.945 65 K CB 0.009 32.466 32.500 -0.072 0.000 0.732 65 K HN 0.238 nan 8.250 nan 0.000 0.451 66 A N 0.289 123.044 122.820 -0.109 0.000 2.167 66 A HA 0.125 4.445 4.320 0.000 0.000 0.214 66 A C 1.382 178.900 177.584 -0.111 0.000 1.151 66 A CA 0.909 52.882 52.037 -0.107 0.000 0.735 66 A CB -0.422 18.502 19.000 -0.127 0.000 0.802 66 A HN 0.388 nan 8.150 nan 0.000 0.467 67 G N -0.141 108.592 108.800 -0.112 0.000 2.160 67 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 67 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 67 G C 0.709 175.534 174.900 -0.125 0.000 1.022 67 G CA 0.558 45.610 45.100 -0.080 0.000 0.741 67 G HN 1.319 nan 8.290 nan 0.000 0.508 68 I N -3.562 116.837 120.570 -0.284 0.000 3.059 68 I HA 0.492 4.662 4.170 0.000 0.000 0.270 68 I C 1.042 176.985 176.117 -0.290 0.000 1.238 68 I CA -0.147 60.940 61.300 -0.354 0.000 1.478 68 I CB 0.063 37.753 38.000 -0.518 0.000 1.097 68 I HN 0.086 nan 8.210 nan 0.000 0.455 69 F N 1.690 121.649 119.950 0.014 0.000 2.385 69 F HA 0.337 4.864 4.527 0.000 0.000 0.336 69 F C 1.507 177.333 175.800 0.043 0.000 1.100 69 F CA -0.566 57.464 58.000 0.049 0.000 1.116 69 F CB 1.290 40.341 39.000 0.085 0.000 1.166 69 F HN -0.092 nan 8.300 nan 0.000 0.511 70 Q N 0.701 120.676 119.800 0.292 0.000 2.245 70 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 70 Q C 1.885 177.971 176.000 0.142 0.000 0.955 70 Q CA 1.329 57.232 55.803 0.166 0.000 0.870 70 Q CB 0.050 28.858 28.738 0.116 0.000 0.945 70 Q HN 0.737 nan 8.270 nan 0.000 0.461 71 S N -0.830 114.960 115.700 0.149 0.000 2.535 71 S HA 0.376 4.846 4.470 0.000 0.000 0.214 71 S C 0.515 175.163 174.600 0.080 0.000 0.980 71 S CA -0.097 58.147 58.200 0.074 0.000 0.907 71 S CB 0.728 63.936 63.200 0.013 0.000 0.790 71 S HN 0.188 nan 8.310 nan 0.000 0.510 72 A N 1.497 124.411 122.820 0.156 0.000 2.446 72 A HA 0.733 5.053 4.320 0.000 0.000 0.282 72 A C -0.526 177.176 177.584 0.195 0.000 1.102 72 A CA -0.820 51.328 52.037 0.184 0.000 0.737 72 A CB 1.070 20.227 19.000 0.262 0.000 1.212 72 A HN 0.103 nan 8.150 nan 0.000 0.434 73 K N 0.000 120.474 120.400 0.123 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.339 56.287 0.087 0.000 0.000 73 K CB 0.000 32.536 32.500 0.061 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000