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 1yl3_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF XNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDXQEVA 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.917 174.600 0.528 0.000 0.000 1 S CA 0.000 58.411 58.200 0.352 0.000 0.000 1 S CB 0.000 63.301 63.200 0.168 0.000 0.000 2 W N 2.016 123.312 121.300 -0.006 0.000 3.523 2 W HA 0.241 4.901 4.660 -0.000 0.000 0.337 2 W C 0.334 176.848 176.519 -0.009 0.000 3.306 2 W CA 0.854 58.195 57.345 -0.007 0.000 1.568 2 W CB -1.676 27.781 29.460 -0.005 0.000 1.582 2 W HN 0.793 nan 8.180 nan 0.000 0.561 3 D N 1.574 121.779 120.400 -0.325 0.000 3.423 3 D HA -0.149 4.491 4.640 -0.000 0.000 0.510 3 D C 1.100 177.208 176.300 -0.320 0.000 0.603 3 D CA 4.523 58.216 54.000 -0.512 0.000 1.141 3 D CB -0.390 39.744 40.800 -1.109 0.000 0.337 3 D HN 1.379 nan 8.370 nan 0.000 0.209 4 V N -5.073 114.621 119.914 -0.367 0.000 4.098 4 V HA 0.047 4.167 4.120 -0.000 0.000 0.346 4 V C 0.803 176.760 176.094 -0.229 0.000 2.097 4 V CA -0.278 61.878 62.300 -0.240 0.000 1.090 4 V CB -1.144 30.579 31.823 -0.167 0.000 0.749 4 V HN 0.543 nan 8.190 nan 0.000 0.428 5 I N 1.464 121.916 120.570 -0.197 0.000 3.495 5 I HA 0.044 4.214 4.170 -0.000 0.000 0.273 5 I C 1.551 177.557 176.117 -0.185 0.000 1.313 5 I CA 1.463 62.641 61.300 -0.203 0.000 1.313 5 I CB -0.021 37.829 38.000 -0.251 0.000 1.355 5 I HN 0.814 nan 8.210 nan 0.000 0.623 6 K N 1.108 121.401 120.400 -0.179 0.000 2.312 6 K HA 0.108 4.428 4.320 -0.000 0.000 0.223 6 K C -0.035 176.544 176.600 -0.036 0.000 1.043 6 K CA 0.290 56.510 56.287 -0.112 0.000 0.981 6 K CB 0.315 32.741 32.500 -0.123 0.000 1.142 6 K HN 0.856 nan 8.250 nan 0.000 0.463 7 H N -1.503 117.478 119.070 -0.148 0.000 2.883 7 H HA 0.398 4.954 4.556 -0.000 0.000 0.277 7 H C -3.054 172.274 175.328 -0.001 0.000 1.451 7 H CA -1.707 54.291 56.048 -0.084 0.000 1.157 7 H CB 1.237 30.984 29.762 -0.025 0.000 1.851 7 H HN -0.011 nan 8.280 nan 0.000 0.566 8 P HA 0.138 nan 4.420 nan 0.000 0.282 8 P C -0.891 176.461 177.300 0.086 0.000 1.262 8 P CA 0.196 63.462 63.100 0.277 0.000 0.773 8 P CB 0.377 32.253 31.700 0.293 0.000 0.879 9 H N 1.980 120.952 119.070 -0.163 0.000 2.787 9 H HA 0.256 4.812 4.556 -0.000 0.000 0.275 9 H C -0.172 175.083 175.328 -0.122 0.000 1.183 9 H CA -0.891 55.050 56.048 -0.177 0.000 1.290 9 H CB 0.557 30.188 29.762 -0.219 0.000 1.438 9 H HN 0.137 nan 8.280 nan 0.000 0.487 10 V N 4.230 124.201 119.914 0.095 0.000 2.334 10 V HA 0.154 4.274 4.120 -0.000 0.000 0.267 10 V C 0.514 176.600 176.094 -0.014 0.000 1.040 10 V CA -0.364 61.946 62.300 0.016 0.000 0.866 10 V CB 0.956 32.805 31.823 0.043 0.000 1.019 10 V HN 0.715 nan 8.190 nan 0.000 0.468 11 T N 1.102 115.628 114.554 -0.048 0.000 2.893 11 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 11 T C 0.860 175.533 174.700 -0.044 0.000 1.027 11 T CA -0.458 61.612 62.100 -0.050 0.000 0.988 11 T CB 1.985 70.811 68.868 -0.070 0.000 1.043 11 T HN 0.583 nan 8.240 nan 0.000 0.461 12 E N 2.359 122.540 120.200 -0.031 0.000 2.239 12 E HA -0.303 4.047 4.350 -0.000 0.000 0.240 12 E C 1.670 178.255 176.600 -0.026 0.000 1.079 12 E CA 2.392 58.778 56.400 -0.024 0.000 0.991 12 E CB -0.353 29.341 29.700 -0.010 0.000 0.863 12 E HN 0.661 nan 8.360 nan 0.000 0.491 13 K N 0.080 120.474 120.400 -0.010 0.000 1.975 13 K HA -0.220 4.100 4.320 -0.000 0.000 0.225 13 K C 1.923 178.505 176.600 -0.030 0.000 1.050 13 K CA 1.695 57.988 56.287 0.011 0.000 0.992 13 K CB -1.129 31.376 32.500 0.007 0.000 0.738 13 K HN 0.261 nan 8.250 nan 0.000 0.446 14 A N 1.101 123.885 122.820 -0.061 0.000 1.879 14 A HA -0.432 3.888 4.320 -0.000 0.000 0.234 14 A C 2.153 179.648 177.584 -0.148 0.000 1.742 14 A CA 3.465 55.433 52.037 -0.114 0.000 0.775 14 A CB -1.187 17.748 19.000 -0.108 0.000 0.849 14 A HN 0.440 nan 8.150 nan 0.000 0.487 15 M N 0.077 119.601 119.600 -0.126 0.000 2.471 15 M HA -0.312 4.168 4.480 -0.000 0.000 0.260 15 M C 2.119 178.261 176.300 -0.264 0.000 1.065 15 M CA 2.531 57.742 55.300 -0.149 0.000 1.075 15 M CB -1.425 31.114 32.600 -0.103 0.000 1.258 15 M HN 0.836 nan 8.290 nan 0.000 0.457 16 N N 0.564 119.091 118.700 -0.289 0.000 2.069 16 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 16 N C 0.990 175.777 175.510 -1.204 0.000 1.031 16 N CA 2.130 54.763 53.050 -0.695 0.000 0.852 16 N CB -1.101 37.221 38.487 -0.275 0.000 1.018 16 N HN 0.379 nan 8.380 nan 0.000 0.423 17 D N 2.251 122.463 120.400 -0.314 0.000 2.321 17 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 17 D C 2.230 178.459 176.300 -0.118 0.000 1.013 17 D CA 1.965 56.015 54.000 0.084 0.000 0.863 17 D CB -0.551 40.253 40.800 0.008 0.000 1.011 17 D HN 0.345 nan 8.370 nan 0.000 0.457 18 M N 1.004 120.486 119.600 -0.197 0.000 2.149 18 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 18 M C 1.782 177.989 176.300 -0.156 0.000 1.064 18 M CA 1.537 56.751 55.300 -0.143 0.000 1.102 18 M CB -1.502 30.998 32.600 -0.165 0.000 1.369 18 M HN 0.211 nan 8.290 nan 0.000 0.408 19 D N 1.384 121.571 120.400 -0.354 0.000 2.087 19 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 19 D C 0.625 176.766 176.300 -0.264 0.000 0.993 19 D CA 1.114 54.894 54.000 -0.367 0.000 0.828 19 D CB -0.302 40.197 40.800 -0.502 0.000 0.968 19 D HN 0.342 nan 8.370 nan 0.000 0.448 23 K N -0.558 119.919 120.400 0.127 0.000 2.670 23 K HA -0.170 4.150 4.320 -0.000 0.000 0.145 23 K C -1.187 175.455 176.600 0.070 0.000 1.352 23 K CA 1.186 57.533 56.287 0.101 0.000 0.854 23 K CB -0.781 31.765 32.500 0.077 0.000 0.547 23 K HN 0.386 nan 8.250 nan 0.000 1.032 24 L N -0.856 120.371 121.223 0.006 0.000 2.700 24 L HA 0.259 4.599 4.340 -0.000 0.000 0.255 24 L C -1.524 174.911 176.870 -0.725 0.000 0.933 24 L CA -0.934 53.771 54.840 -0.225 0.000 0.920 24 L CB 1.722 43.862 42.059 0.135 0.000 1.472 24 L HN 0.448 nan 8.230 nan 0.000 0.426 25 Q N 2.250 121.317 119.800 -1.222 0.000 2.337 25 Q HA 0.881 5.221 4.340 -0.000 0.000 0.266 25 Q C -1.296 173.831 176.000 -1.454 0.000 1.023 25 Q CA -0.404 54.755 55.803 -1.074 0.000 0.829 25 Q CB 2.775 31.279 28.738 -0.389 0.000 1.306 25 Q HN 0.530 nan 8.270 nan 0.000 0.449 26 F N -1.005 118.856 119.950 -0.148 0.000 3.016 26 F HA 0.680 5.207 4.527 -0.000 0.000 0.324 26 F C -0.573 174.659 175.800 -0.947 0.000 1.196 26 F CA -1.873 55.862 58.000 -0.441 0.000 0.929 26 F CB 0.316 39.060 39.000 -0.426 0.000 1.440 26 F HN 0.452 nan 8.300 nan 0.000 0.505 27 A N 1.237 123.286 122.820 -1.285 0.000 2.437 27 A HA 0.604 4.924 4.320 -0.000 0.000 0.303 27 A C -0.659 176.660 177.584 -0.442 0.000 1.324 27 A CA -0.340 50.951 52.037 -1.242 0.000 0.983 27 A CB -0.970 17.366 19.000 -1.107 0.000 1.142 27 A HN 1.124 nan 8.150 nan 0.000 0.541 28 V N 1.541 121.300 119.914 -0.257 0.000 2.409 28 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 28 V C 0.805 176.849 176.094 -0.083 0.000 1.020 28 V CA -0.631 61.585 62.300 -0.139 0.000 0.848 28 V CB 1.233 33.008 31.823 -0.081 0.000 0.990 28 V HN 0.804 nan 8.190 nan 0.000 0.430 29 D N 4.914 125.263 120.400 -0.084 0.000 2.605 29 D HA -0.268 4.372 4.640 -0.000 0.000 0.219 29 D C 0.979 177.265 176.300 -0.023 0.000 1.132 29 D CA 3.298 57.267 54.000 -0.052 0.000 0.968 29 D CB 0.249 41.007 40.800 -0.070 0.000 1.330 29 D HN 1.067 nan 8.370 nan 0.000 0.512 30 D N -4.511 115.874 120.400 -0.025 0.000 1.502 30 D HA 0.019 4.659 4.640 -0.000 0.000 0.842 30 D C 0.869 177.162 176.300 -0.011 0.000 0.381 30 D CA -0.297 53.698 54.000 -0.008 0.000 1.367 30 D CB -0.132 40.670 40.800 0.003 0.000 0.980 30 D HN 0.033 nan 8.370 nan 0.000 0.382 31 R N 1.852 122.341 120.500 -0.017 0.000 2.847 31 R HA 0.720 5.060 4.340 -0.000 0.000 0.157 31 R C 0.960 177.246 176.300 -0.023 0.000 0.803 31 R CA 0.565 56.656 56.100 -0.015 0.000 1.442 31 R CB -0.798 29.494 30.300 -0.014 0.000 0.748 31 R HN 0.362 nan 8.270 nan 0.000 0.554 32 A N -1.043 121.762 122.820 -0.025 0.000 6.421 32 A HA -0.077 4.243 4.320 -0.000 0.000 0.320 32 A C 0.449 178.021 177.584 -0.021 0.000 1.965 32 A CA 1.173 53.193 52.037 -0.029 0.000 0.917 32 A CB -1.646 17.326 19.000 -0.047 0.000 1.165 32 A HN 0.786 nan 8.150 nan 0.000 0.431 33 S N -2.507 113.180 115.700 -0.021 0.000 2.806 33 S HA 0.444 4.914 4.470 -0.000 0.000 0.294 33 S C 0.970 175.562 174.600 -0.014 0.000 1.239 33 S CA 0.557 58.749 58.200 -0.014 0.000 1.052 33 S CB -0.156 63.040 63.200 -0.008 0.000 1.332 33 S HN 0.999 nan 8.310 nan 0.000 0.516 34 K N 0.762 121.158 120.400 -0.007 0.000 2.015 34 K HA -0.082 4.238 4.320 -0.000 0.000 0.216 34 K C 1.812 178.406 176.600 -0.010 0.000 1.052 34 K CA 2.135 58.419 56.287 -0.005 0.000 0.937 34 K CB -1.484 31.017 32.500 0.000 0.000 0.719 34 K HN 0.629 nan 8.250 nan 0.000 0.446 35 G N 2.009 110.804 108.800 -0.009 0.000 2.887 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.189 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.189 35 G C 1.167 176.055 174.900 -0.019 0.000 1.467 35 G CA 1.359 46.453 45.100 -0.011 0.000 0.818 35 G HN 0.495 nan 8.290 nan 0.000 0.641 36 E N -0.080 120.108 120.200 -0.020 0.000 2.217 36 E HA -0.281 4.069 4.350 -0.000 0.000 0.219 36 E C 2.537 179.110 176.600 -0.045 0.000 1.070 36 E CA 1.863 58.245 56.400 -0.030 0.000 0.889 36 E CB -0.920 28.763 29.700 -0.028 0.000 0.768 36 E HN 0.232 nan 8.360 nan 0.000 0.465 37 V N 1.863 121.749 119.914 -0.047 0.000 2.223 37 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 37 V C 2.625 178.679 176.094 -0.067 0.000 1.045 37 V CA 2.100 64.362 62.300 -0.063 0.000 1.000 37 V CB -0.934 30.860 31.823 -0.049 0.000 0.635 37 V HN 0.487 nan 8.190 nan 0.000 0.445 38 A N -0.638 122.156 122.820 -0.043 0.000 1.986 38 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 38 A C 1.980 179.540 177.584 -0.039 0.000 1.171 38 A CA 2.113 54.129 52.037 -0.035 0.000 0.640 38 A CB -0.666 18.326 19.000 -0.014 0.000 0.811 38 A HN 0.606 nan 8.150 nan 0.000 0.451 39 D N -0.021 120.357 120.400 -0.037 0.000 2.106 39 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 39 D C 2.401 178.670 176.300 -0.050 0.000 0.988 39 D CA 1.739 55.718 54.000 -0.034 0.000 0.845 39 D CB -0.689 40.093 40.800 -0.031 0.000 0.990 39 D HN 0.341 nan 8.370 nan 0.000 0.448 40 A N 0.946 123.724 122.820 -0.069 0.000 1.916 40 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 40 A C 2.582 180.106 177.584 -0.100 0.000 1.366 40 A CA 3.131 55.112 52.037 -0.093 0.000 0.692 40 A CB -1.256 17.668 19.000 -0.126 0.000 0.841 40 A HN 0.201 nan 8.150 nan 0.000 0.480 41 V N -0.563 119.277 119.914 -0.123 0.000 2.217 41 V HA -0.386 3.734 4.120 -0.000 0.000 0.248 41 V C 2.404 178.470 176.094 -0.047 0.000 1.050 41 V CA 2.693 64.912 62.300 -0.135 0.000 1.007 41 V CB -1.193 30.553 31.823 -0.128 0.000 0.639 41 V HN 0.759 nan 8.190 nan 0.000 0.452 42 E N -0.192 119.994 120.200 -0.023 0.000 2.113 42 E HA -0.348 4.002 4.350 -0.000 0.000 0.210 42 E C 2.138 178.743 176.600 0.007 0.000 1.040 42 E CA 2.320 58.722 56.400 0.005 0.000 0.847 42 E CB -0.118 29.580 29.700 -0.003 0.000 0.755 42 E HN 0.736 nan 8.360 nan 0.000 0.459 43 E N 0.172 120.367 120.200 -0.008 0.000 2.077 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 43 E C 1.932 178.536 176.600 0.005 0.000 0.989 43 E CA 1.251 57.648 56.400 -0.005 0.000 0.800 43 E CB -0.215 29.476 29.700 -0.014 0.000 0.746 43 E HN 0.218 nan 8.360 nan 0.000 0.452 44 Q N -0.167 119.635 119.800 0.004 0.000 2.020 44 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 44 Q C 0.136 176.202 176.000 0.111 0.000 0.974 44 Q CA 1.069 56.893 55.803 0.034 0.000 0.829 44 Q CB -0.238 28.502 28.738 0.004 0.000 0.894 44 Q HN 0.346 nan 8.270 nan 0.000 0.433 45 Y N 2.593 122.854 120.300 -0.066 0.000 2.632 45 Y HA 0.088 4.638 4.550 -0.000 0.000 0.336 45 Y C 0.106 175.989 175.900 -0.028 0.000 1.237 45 Y CA -0.393 57.678 58.100 -0.048 0.000 1.595 45 Y CB -0.435 37.987 38.460 -0.062 0.000 1.508 45 Y HN 0.280 nan 8.280 nan 0.000 0.480 46 D N -0.190 120.154 120.400 -0.093 0.000 3.508 46 D HA -0.352 4.288 4.640 -0.000 0.000 0.499 46 D C 0.588 176.865 176.300 -0.039 0.000 0.539 46 D CA 2.336 56.273 54.000 -0.104 0.000 1.378 46 D CB -1.419 39.260 40.800 -0.201 0.000 0.364 46 D HN 0.369 nan 8.370 nan 0.000 0.248 47 V N -0.783 119.108 119.914 -0.038 0.000 3.103 47 V HA 0.173 4.293 4.120 -0.000 0.000 0.292 47 V C 1.095 177.211 176.094 0.037 0.000 1.269 47 V CA 0.636 62.944 62.300 0.014 0.000 1.370 47 V CB -0.046 31.805 31.823 0.047 0.000 0.945 47 V HN 0.631 nan 8.190 nan 0.000 0.521 48 T N 1.068 115.639 114.554 0.028 0.000 2.729 48 T HA 0.383 4.733 4.350 -0.000 0.000 0.298 48 T C 0.328 175.047 174.700 0.031 0.000 1.013 48 T CA -0.261 61.853 62.100 0.024 0.000 0.957 48 T CB 0.932 69.809 68.868 0.016 0.000 1.130 48 T HN 0.935 nan 8.240 nan 0.000 0.526 49 V N 2.985 122.911 119.914 0.020 0.000 2.180 49 V HA 0.042 4.162 4.120 -0.000 0.000 0.238 49 V C 1.370 177.478 176.094 0.024 0.000 1.337 49 V CA -0.051 62.260 62.300 0.019 0.000 1.338 49 V CB -1.710 30.118 31.823 0.008 0.000 1.431 49 V HN 0.761 nan 8.190 nan 0.000 0.498 50 E N 2.517 122.739 120.200 0.036 0.000 2.702 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.362 50 E C 0.420 177.040 176.600 0.034 0.000 0.828 50 E CA 0.686 57.109 56.400 0.039 0.000 2.126 50 E CB 0.026 29.758 29.700 0.055 0.000 0.917 50 E HN 0.528 nan 8.360 nan 0.000 0.571 51 Q N -0.467 119.358 119.800 0.040 0.000 2.445 51 Q HA 0.669 5.009 4.340 -0.000 0.000 0.281 51 Q C -0.719 175.304 176.000 0.039 0.000 1.101 51 Q CA -0.934 54.889 55.803 0.033 0.000 0.833 51 Q CB 2.606 31.361 28.738 0.029 0.000 1.416 51 Q HN 0.160 nan 8.270 nan 0.000 0.451 52 V N 0.748 120.681 119.914 0.031 0.000 3.147 52 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 52 V C -0.979 175.131 176.094 0.026 0.000 1.302 52 V CA -0.815 61.506 62.300 0.036 0.000 1.015 52 V CB 2.818 34.660 31.823 0.031 0.000 1.086 52 V HN 0.731 nan 8.190 nan 0.000 0.437 53 N N 0.420 119.137 118.700 0.029 0.000 2.525 53 N HA 0.835 5.575 4.740 -0.000 0.000 0.270 53 N C -1.498 174.025 175.510 0.023 0.000 1.321 53 N CA -0.328 52.734 53.050 0.020 0.000 0.797 53 N CB 2.980 41.477 38.487 0.017 0.000 1.529 53 N HN 0.914 nan 8.380 nan 0.000 0.491 54 T N -2.003 112.562 114.554 0.018 0.000 2.942 54 T HA 0.417 4.767 4.350 -0.000 0.000 0.327 54 T C -1.230 173.481 174.700 0.017 0.000 1.360 54 T CA -0.777 61.335 62.100 0.020 0.000 1.055 54 T CB 2.655 71.533 68.868 0.017 0.000 1.261 54 T HN 0.533 nan 8.240 nan 0.000 0.485 55 Q N 0.986 120.799 119.800 0.022 0.000 2.511 55 Q HA 0.513 4.853 4.340 -0.000 0.000 0.289 55 Q C -1.050 174.966 176.000 0.026 0.000 1.021 55 Q CA -0.783 55.032 55.803 0.020 0.000 0.785 55 Q CB 2.354 31.101 28.738 0.015 0.000 1.472 55 Q HN 0.894 nan 8.270 nan 0.000 0.411 56 N N -0.849 117.864 118.700 0.021 0.000 3.254 56 N HA 0.675 5.415 4.740 -0.000 0.000 0.344 56 N C -1.445 174.077 175.510 0.019 0.000 1.417 56 N CA -0.192 52.873 53.050 0.024 0.000 0.646 56 N CB 1.658 40.156 38.487 0.018 0.000 1.493 56 N HN 0.734 nan 8.380 nan 0.000 0.547 57 T N -1.517 113.046 114.554 0.015 0.000 3.163 57 T HA 0.071 4.421 4.350 -0.000 0.000 0.378 57 T C -1.222 173.483 174.700 0.009 0.000 1.794 57 T CA -0.888 61.217 62.100 0.008 0.000 1.055 57 T CB 0.043 68.911 68.868 0.001 0.000 1.792 57 T HN 0.193 nan 8.240 nan 0.000 0.504 58 M N 3.597 123.200 119.600 0.005 0.000 2.574 58 M HA 0.325 4.805 4.480 -0.000 0.000 0.349 58 M C 0.520 176.824 176.300 0.006 0.000 1.735 58 M CA 1.265 56.569 55.300 0.006 0.000 1.178 58 M CB -0.931 31.671 32.600 0.003 0.000 2.070 58 M HN 0.901 nan 8.290 nan 0.000 0.460 59 D N -0.259 120.147 120.400 0.011 0.000 1.083 59 D HA 0.170 4.810 4.640 -0.000 0.000 0.827 59 D C 0.948 177.261 176.300 0.023 0.000 0.597 59 D CA 0.346 54.354 54.000 0.013 0.000 1.220 59 D CB -0.276 40.529 40.800 0.009 0.000 1.950 59 D HN 0.589 nan 8.370 nan 0.000 0.370 60 G N 0.642 109.459 108.800 0.028 0.000 3.638 60 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.196 60 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.196 60 G C -0.265 174.663 174.900 0.047 0.000 1.315 60 G CA 0.070 45.191 45.100 0.035 0.000 0.944 60 G HN 0.690 nan 8.290 nan 0.000 0.434 61 E N 1.710 121.950 120.200 0.068 0.000 2.383 61 E HA 0.576 4.926 4.350 -0.000 0.000 0.264 61 E C -0.321 176.340 176.600 0.101 0.000 1.050 61 E CA -0.206 56.257 56.400 0.105 0.000 0.896 61 E CB 1.215 31.030 29.700 0.192 0.000 0.982 61 E HN 0.328 nan 8.360 nan 0.000 0.424 62 K N 2.072 122.525 120.400 0.089 0.000 2.156 62 K HA 0.302 4.622 4.320 -0.000 0.000 0.254 62 K C -0.848 175.825 176.600 0.123 0.000 0.950 62 K CA -0.790 55.541 56.287 0.073 0.000 0.849 62 K CB 1.352 33.867 32.500 0.026 0.000 1.100 62 K HN 0.424 nan 8.250 nan 0.000 0.434 63 K N 1.591 122.066 120.400 0.126 0.000 2.358 63 K HA 0.489 4.809 4.320 -0.000 0.000 0.260 63 K C -1.263 175.386 176.600 0.081 0.000 0.956 63 K CA -0.605 55.787 56.287 0.174 0.000 0.834 63 K CB 1.979 34.591 32.500 0.188 0.000 1.102 63 K HN 0.622 nan 8.250 nan 0.000 0.431 64 A N 2.179 125.042 122.820 0.072 0.000 2.386 64 A HA 0.780 5.100 4.320 -0.000 0.000 0.308 64 A C -1.076 176.561 177.584 0.088 0.000 1.128 64 A CA -0.693 51.387 52.037 0.072 0.000 0.789 64 A CB 1.487 20.525 19.000 0.063 0.000 1.325 64 A HN 0.381 nan 8.150 nan 0.000 0.437 65 V N 0.842 120.799 119.914 0.073 0.000 2.483 65 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 65 V C -0.771 175.384 176.094 0.103 0.000 1.027 65 V CA -0.504 61.831 62.300 0.058 0.000 0.855 65 V CB 1.431 33.264 31.823 0.017 0.000 0.995 65 V HN 0.630 nan 8.190 nan 0.000 0.424 66 V N 5.216 125.229 119.914 0.164 0.000 2.384 66 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 66 V C 0.304 176.466 176.094 0.114 0.000 1.020 66 V CA -0.689 61.690 62.300 0.132 0.000 0.850 66 V CB 1.671 33.583 31.823 0.147 0.000 0.987 66 V HN 0.832 nan 8.190 nan 0.000 0.436 67 R N 4.379 124.928 120.500 0.082 0.000 2.340 67 R HA 0.455 4.795 4.340 -0.000 0.000 0.300 67 R C 0.075 176.425 176.300 0.084 0.000 1.069 67 R CA -0.526 55.620 56.100 0.076 0.000 0.984 67 R CB 0.525 30.857 30.300 0.054 0.000 1.003 67 R HN 0.663 nan 8.270 nan 0.000 0.459 68 L N 1.610 122.891 121.223 0.097 0.000 2.476 68 L HA -0.212 4.128 4.340 -0.000 0.000 0.309 68 L C 1.398 178.317 176.870 0.081 0.000 1.330 68 L CA 0.751 55.653 54.840 0.103 0.000 0.827 68 L CB -0.038 42.081 42.059 0.100 0.000 1.044 68 L HN 0.700 nan 8.230 nan 0.000 0.599 69 S N -1.254 114.493 115.700 0.079 0.000 2.559 69 S HA 0.120 4.590 4.470 -0.000 0.000 0.226 69 S C 0.618 175.242 174.600 0.040 0.000 1.000 69 S CA 0.287 58.520 58.200 0.055 0.000 0.948 69 S CB -0.161 63.070 63.200 0.052 0.000 0.870 69 S HN 0.750 nan 8.310 nan 0.000 0.497 70 E N 0.206 120.433 120.200 0.046 0.000 4.129 70 E HA -0.150 4.200 4.350 -0.000 0.000 0.354 70 E C 0.143 176.760 176.600 0.028 0.000 0.673 70 E CA 1.250 57.671 56.400 0.036 0.000 1.347 70 E CB -1.204 28.512 29.700 0.026 0.000 1.722 70 E HN 0.579 nan 8.360 nan 0.000 0.410 71 D N 0.083 120.500 120.400 0.028 0.000 3.519 71 D HA 0.040 4.680 4.640 -0.000 0.000 0.203 71 D C -0.344 175.961 176.300 0.008 0.000 1.117 71 D CA 0.454 54.460 54.000 0.010 0.000 1.295 71 D CB 0.444 41.238 40.800 -0.011 0.000 0.943 71 D HN 0.063 nan 8.370 nan 0.000 0.220 72 D N 0.264 120.648 120.400 -0.026 0.000 2.340 72 D HA 0.394 5.034 4.640 -0.000 0.000 0.251 72 D C -0.564 175.742 176.300 0.010 0.000 1.080 72 D CA -0.067 53.909 54.000 -0.041 0.000 0.971 72 D CB 1.780 42.512 40.800 -0.114 0.000 1.137 72 D HN 0.159 nan 8.370 nan 0.000 0.475 76 E N 1.143 121.361 120.200 0.030 0.000 2.223 76 E HA -0.222 4.128 4.350 -0.000 0.000 0.249 76 E C -0.020 176.591 176.600 0.018 0.000 1.008 76 E CA 1.907 58.311 56.400 0.007 0.000 0.975 76 E CB 0.001 29.699 29.700 -0.003 0.000 0.901 76 E HN 0.436 nan 8.360 nan 0.000 0.537 77 V N 2.554 122.481 119.914 0.022 0.000 2.442 77 V HA 0.015 4.135 4.120 -0.000 0.000 0.272 77 V C 0.990 177.120 176.094 0.060 0.000 0.989 77 V CA 0.615 62.934 62.300 0.031 0.000 1.123 77 V CB -0.909 30.931 31.823 0.029 0.000 1.008 77 V HN 0.575 nan 8.190 nan 0.000 0.469 78 A N 0.000 122.861 122.820 0.068 0.000 2.254 78 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 78 A CA 0.000 52.103 52.037 0.110 0.000 0.836 78 A CB 0.000 19.064 19.000 0.107 0.000 0.831 78 A HN 0.000 nan 8.150 nan 0.000 0.486