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 3mxg_1_J DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 0.000 1 A C 0.000 177.532 177.584 -0.087 0.000 0.000 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.000 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.000 2 D N 1.965 122.313 120.400 -0.086 0.000 2.352 2 D HA 0.373 5.014 4.640 0.002 0.000 0.245 2 D C 0.912 177.136 176.300 -0.126 0.000 1.224 2 D CA -0.113 53.817 54.000 -0.117 0.000 0.879 2 D CB 0.828 41.572 40.800 -0.094 0.000 1.057 2 D HN 0.480 nan 8.370 nan 0.000 0.491 3 c N 2.085 120.564 118.600 -0.202 0.000 2.512 3 c HA 0.537 5.108 4.570 0.002 0.000 0.276 3 c C 0.960 174.949 174.090 -0.169 0.000 1.368 3 c CA -0.024 56.184 56.329 -0.201 0.000 1.755 3 c CB -0.661 41.603 42.510 -0.411 0.000 2.008 3 c HN 0.722 nan 8.230 nan 0.000 0.511 4 A N 0.279 122.960 122.820 -0.233 0.000 2.534 4 A HA 0.582 4.903 4.320 0.002 0.000 0.300 4 A C -1.056 176.422 177.584 -0.175 0.000 1.054 4 A CA -0.429 51.515 52.037 -0.155 0.000 0.858 4 A CB 0.602 19.531 19.000 -0.117 0.000 1.333 4 A HN 0.265 nan 8.150 nan 0.000 0.391 5 K N 1.784 122.117 120.400 -0.112 0.000 2.345 5 K HA 0.779 5.100 4.320 0.002 0.000 0.255 5 K C 0.242 176.797 176.600 -0.075 0.000 0.934 5 K CA 0.286 56.509 56.287 -0.107 0.000 0.801 5 K CB 1.953 34.401 32.500 -0.088 0.000 1.137 5 K HN 1.955 nan 8.250 nan 0.000 0.424 6 G N 2.495 111.250 108.800 -0.075 0.000 2.398 6 G HA2 0.082 4.043 3.960 0.002 0.000 0.251 6 G HA3 0.082 4.043 3.960 0.002 0.000 0.251 6 G C -1.657 173.217 174.900 -0.042 0.000 1.277 6 G CA -0.852 44.219 45.100 -0.048 0.000 0.927 6 G HN 0.460 nan 8.290 nan 0.000 0.477 7 K N -0.338 120.048 120.400 -0.025 0.000 2.156 7 K HA 0.638 4.959 4.320 0.002 0.000 0.250 7 K C -0.339 176.251 176.600 -0.017 0.000 0.955 7 K CA -0.720 55.562 56.287 -0.008 0.000 0.855 7 K CB 2.213 34.719 32.500 0.010 0.000 1.101 7 K HN 0.347 nan 8.250 nan 0.000 0.434 8 I N 2.876 123.447 120.570 0.002 0.000 2.452 8 I HA -0.059 4.112 4.170 0.002 0.000 0.287 8 I C 1.230 177.351 176.117 0.007 0.000 1.079 8 I CA 0.375 61.671 61.300 -0.006 0.000 1.387 8 I CB 0.588 38.617 38.000 0.049 0.000 1.404 8 I HN 0.672 nan 8.210 nan 0.000 0.522 9 E N 5.885 126.057 120.200 -0.046 0.000 2.042 9 E HA 0.003 4.354 4.350 0.002 0.000 0.189 9 E C -0.178 176.496 176.600 0.124 0.000 0.974 9 E CA 0.930 57.334 56.400 0.008 0.000 0.806 9 E CB 0.223 29.902 29.700 -0.034 0.000 0.769 9 E HN 0.587 nan 8.360 nan 0.000 0.451 10 F N -0.249 119.724 119.950 0.037 0.000 2.664 10 F HA 0.640 5.167 4.527 0.001 0.000 0.317 10 F C -0.790 175.034 175.800 0.040 0.000 1.108 10 F CA -1.434 56.587 58.000 0.035 0.000 0.957 10 F CB 1.323 40.331 39.000 0.013 0.000 1.365 10 F HN -0.184 nan 8.300 nan 0.000 0.475 11 S N 0.759 116.690 115.700 0.384 0.000 2.599 11 S HA 0.738 5.209 4.470 0.002 0.000 0.287 11 S C -1.524 173.131 174.600 0.091 0.000 1.105 11 S CA -0.858 57.447 58.200 0.175 0.000 0.899 11 S CB 2.139 65.473 63.200 0.224 0.000 1.100 11 S HN 1.080 nan 8.310 nan 0.000 0.482 12 K N 1.187 121.405 120.400 -0.303 0.000 2.535 12 K HA 0.339 4.659 4.320 0.002 0.000 0.250 12 K C -2.150 174.153 176.600 -0.494 0.000 0.948 12 K CA -0.678 55.474 56.287 -0.225 0.000 0.796 12 K CB 1.535 34.045 32.500 0.017 0.000 1.216 12 K HN 0.756 nan 8.250 nan 0.000 0.432 13 Y N 4.584 124.707 120.300 -0.296 0.000 2.436 13 Y HA 0.246 4.797 4.550 0.002 0.000 0.343 13 Y C -0.487 175.406 175.900 -0.013 0.000 1.008 13 Y CA -0.151 57.920 58.100 -0.049 0.000 1.241 13 Y CB 0.486 39.029 38.460 0.138 0.000 1.153 13 Y HN 0.544 nan 8.280 nan 0.000 0.521 14 N N 4.584 123.143 118.700 -0.234 0.000 2.524 14 N HA -0.004 4.737 4.740 0.002 0.000 0.283 14 N C 1.087 176.559 175.510 -0.063 0.000 1.142 14 N CA -0.142 52.842 53.050 -0.110 0.000 0.984 14 N CB 1.381 39.797 38.487 -0.118 0.000 1.155 14 N HN 0.796 nan 8.380 nan 0.000 0.467 15 E N 1.564 121.777 120.200 0.021 0.000 2.147 15 E HA -0.258 4.092 4.350 0.002 0.000 0.199 15 E C 0.563 177.181 176.600 0.030 0.000 1.005 15 E CA 1.860 58.293 56.400 0.055 0.000 0.810 15 E CB -0.125 29.589 29.700 0.024 0.000 0.736 15 E HN 0.677 nan 8.360 nan 0.000 0.460 16 D N -0.715 119.666 120.400 -0.032 0.000 2.349 16 D HA -0.090 4.551 4.640 0.002 0.000 0.224 16 D C -0.074 176.229 176.300 0.004 0.000 1.029 16 D CA 0.805 54.787 54.000 -0.029 0.000 0.879 16 D CB -0.215 40.529 40.800 -0.093 0.000 0.906 16 D HN 0.320 nan 8.370 nan 0.000 0.528 17 D N -0.650 119.714 120.400 -0.059 0.000 3.070 17 D HA -0.151 4.490 4.640 0.002 0.000 0.210 17 D C -0.010 176.318 176.300 0.046 0.000 1.103 17 D CA 1.275 55.236 54.000 -0.064 0.000 0.980 17 D CB -1.837 39.116 40.800 0.256 0.000 1.100 17 D HN 0.566 nan 8.370 nan 0.000 0.423 18 T N -1.853 112.699 114.554 -0.005 0.000 2.816 18 T HA 0.530 4.881 4.350 0.002 0.000 0.282 18 T C -0.141 174.602 174.700 0.071 0.000 0.993 18 T CA -0.566 61.610 62.100 0.126 0.000 0.994 18 T CB 1.741 70.682 68.868 0.121 0.000 1.025 18 T HN 0.103 nan 8.240 nan 0.000 0.529 19 F N 0.485 120.489 119.950 0.090 0.000 2.536 19 F HA 0.486 5.014 4.527 0.002 0.000 0.322 19 F C -0.253 175.709 175.800 0.270 0.000 1.144 19 F CA -0.467 57.601 58.000 0.114 0.000 0.924 19 F CB 1.959 41.041 39.000 0.138 0.000 1.181 19 F HN 0.749 nan 8.300 nan 0.000 0.438 20 T N 5.411 119.942 114.554 -0.039 0.000 2.902 20 T HA 0.666 5.016 4.350 0.002 0.000 0.283 20 T C -0.760 173.965 174.700 0.042 0.000 1.009 20 T CA -0.562 61.624 62.100 0.143 0.000 1.051 20 T CB 1.521 70.473 68.868 0.141 0.000 0.999 20 T HN 0.517 nan 8.240 nan 0.000 0.474 21 V N 0.124 120.112 119.914 0.122 0.000 2.876 21 V HA 0.720 4.841 4.120 0.002 0.000 0.312 21 V C -0.737 175.209 176.094 -0.246 0.000 1.085 21 V CA -1.247 61.029 62.300 -0.040 0.000 0.945 21 V CB 1.909 33.793 31.823 0.102 0.000 1.017 21 V HN 0.771 nan 8.190 nan 0.000 0.428 22 K N 2.403 122.465 120.400 -0.562 0.000 2.213 22 K HA 0.806 5.127 4.320 0.002 0.000 0.270 22 K C -1.445 175.009 176.600 -0.243 0.000 1.002 22 K CA -0.511 55.468 56.287 -0.512 0.000 0.868 22 K CB 1.732 33.686 32.500 -0.909 0.000 1.093 22 K HN 0.771 nan 8.250 nan 0.000 0.454 23 V N 3.249 123.096 119.914 -0.111 0.000 2.686 23 V HA 0.113 4.234 4.120 0.002 0.000 0.306 23 V C -0.525 175.557 176.094 -0.021 0.000 1.065 23 V CA -0.914 61.347 62.300 -0.064 0.000 0.894 23 V CB 1.611 33.384 31.823 -0.083 0.000 1.004 23 V HN 0.993 nan 8.190 nan 0.000 0.424 24 D N 3.681 124.064 120.400 -0.029 0.000 2.779 24 D HA -0.156 4.485 4.640 0.002 0.000 0.223 24 D C 1.301 177.598 176.300 -0.006 0.000 1.227 24 D CA 1.993 55.985 54.000 -0.014 0.000 0.653 24 D CB -0.887 39.906 40.800 -0.013 0.000 0.973 24 D HN 1.670 nan 8.370 nan 0.000 0.402 25 G N 0.497 109.284 108.800 -0.021 0.000 2.225 25 G HA2 -0.351 3.610 3.960 0.002 0.000 0.267 25 G HA3 -0.351 3.610 3.960 0.002 0.000 0.267 25 G C 0.242 175.115 174.900 -0.045 0.000 1.024 25 G CA 0.867 45.953 45.100 -0.023 0.000 0.784 25 G HN 0.621 nan 8.290 nan 0.000 0.507 26 K N -0.390 119.970 120.400 -0.066 0.000 2.469 26 K HA 0.453 4.774 4.320 0.002 0.000 0.254 26 K C -0.551 175.872 176.600 -0.296 0.000 0.939 26 K CA -0.775 55.409 56.287 -0.171 0.000 0.812 26 K CB 2.068 34.489 32.500 -0.131 0.000 1.301 26 K HN 0.217 nan 8.250 nan 0.000 0.433 27 E N 1.924 121.865 120.200 -0.430 0.000 2.174 27 E HA 0.261 4.612 4.350 0.002 0.000 0.282 27 E C -1.333 174.965 176.600 -0.503 0.000 0.992 27 E CA -0.456 55.753 56.400 -0.318 0.000 0.803 27 E CB 0.907 30.539 29.700 -0.113 0.000 1.090 27 E HN 0.327 nan 8.360 nan 0.000 0.396 28 Y N 2.556 122.866 120.300 0.018 0.000 2.462 28 Y HA 0.362 4.913 4.550 0.002 0.000 0.346 28 Y C -0.308 175.828 175.900 0.393 0.000 0.976 28 Y CA -1.115 57.050 58.100 0.108 0.000 1.044 28 Y CB 1.154 39.508 38.460 -0.176 0.000 1.230 28 Y HN 0.483 nan 8.280 nan 0.000 0.455 29 W N 1.243 122.837 121.300 0.490 0.000 2.639 29 W HA 0.813 5.474 4.660 0.000 0.000 0.347 29 W C -1.461 175.151 176.519 0.155 0.000 1.067 29 W CA -1.060 56.494 57.345 0.347 0.000 1.218 29 W CB 1.596 31.150 29.460 0.157 0.000 1.393 29 W HN 0.536 nan 8.180 nan 0.000 0.557 30 T N 0.371 115.020 114.554 0.159 0.000 2.903 30 T HA 0.311 4.662 4.350 0.002 0.000 0.299 30 T C 0.493 175.299 174.700 0.177 0.000 1.093 30 T CA -0.119 61.809 62.100 -0.286 0.000 1.002 30 T CB 1.568 69.938 68.868 -0.829 0.000 1.127 30 T HN 0.479 nan 8.240 nan 0.000 0.488 31 S N 2.101 117.856 115.700 0.092 0.000 2.559 31 S HA 0.272 4.743 4.470 0.002 0.000 0.226 31 S C 0.451 175.053 174.600 0.004 0.000 1.000 31 S CA -0.565 57.725 58.200 0.150 0.000 0.948 31 S CB 0.146 63.433 63.200 0.145 0.000 0.870 31 S HN 0.534 nan 8.310 nan 0.000 0.497 32 R N 1.760 122.243 120.500 -0.029 0.000 2.309 32 R HA 0.147 4.488 4.340 0.002 0.000 0.331 32 R C -0.025 176.369 176.300 0.157 0.000 1.116 32 R CA -0.504 55.581 56.100 -0.025 0.000 0.970 32 R CB -0.546 29.716 30.300 -0.063 0.000 1.024 32 R HN 0.436 nan 8.270 nan 0.000 0.472 33 W N 1.568 122.859 121.300 -0.014 0.000 2.392 33 W HA -0.104 4.557 4.660 0.001 0.000 0.279 33 W C 1.376 177.873 176.519 -0.036 0.000 1.225 33 W CA 0.297 57.637 57.345 -0.009 0.000 1.233 33 W CB -0.609 28.864 29.460 0.022 0.000 1.122 33 W HN 0.485 nan 8.180 nan 0.000 0.561 34 N N 0.095 118.923 118.700 0.213 0.000 2.289 34 N HA -0.118 4.623 4.740 0.002 0.000 0.184 34 N C 1.823 177.364 175.510 0.051 0.000 1.016 34 N CA 0.951 54.062 53.050 0.101 0.000 0.872 34 N CB -0.687 37.841 38.487 0.068 0.000 0.973 34 N HN 0.155 nan 8.380 nan 0.000 0.433 35 L N 0.540 121.796 121.223 0.054 0.000 2.291 35 L HA -0.121 4.220 4.340 0.002 0.000 0.214 35 L C 2.128 178.963 176.870 -0.058 0.000 1.120 35 L CA 0.646 55.521 54.840 0.058 0.000 0.799 35 L CB -0.194 41.925 42.059 0.100 0.000 0.925 35 L HN 0.249 nan 8.230 nan 0.000 0.446 36 Q N 0.416 120.093 119.800 -0.204 0.000 1.985 36 Q HA -0.208 4.133 4.340 0.002 0.000 0.207 36 Q C -0.586 175.212 176.000 -0.338 0.000 0.996 36 Q CA 1.934 57.393 55.803 -0.573 0.000 0.851 36 Q CB -1.241 27.157 28.738 -0.567 0.000 0.921 36 Q HN 0.415 nan 8.270 nan 0.000 0.418 37 P HA -0.125 nan 4.420 nan 0.000 0.226 37 P C 1.049 178.310 177.300 -0.065 0.000 1.153 37 P CA 1.157 64.204 63.100 -0.088 0.000 0.777 37 P CB -0.026 31.638 31.700 -0.060 0.000 0.794 38 L N -1.204 119.979 121.223 -0.067 0.000 2.068 38 L HA -0.059 4.281 4.340 0.002 0.000 0.204 38 L C 2.755 179.647 176.870 0.037 0.000 1.076 38 L CA 1.028 55.804 54.840 -0.107 0.000 0.753 38 L CB -1.125 40.822 42.059 -0.187 0.000 0.910 38 L HN -0.127 nan 8.230 nan 0.000 0.439 39 L N -0.427 120.889 121.223 0.155 0.000 2.083 39 L HA -0.216 4.125 4.340 0.002 0.000 0.209 39 L C 2.548 179.553 176.870 0.226 0.000 1.083 39 L CA 0.812 55.823 54.840 0.286 0.000 0.752 39 L CB -0.376 41.870 42.059 0.311 0.000 0.899 39 L HN 0.216 nan 8.230 nan 0.000 0.433 40 L N -0.965 120.346 121.223 0.147 0.000 2.056 40 L HA -0.165 4.176 4.340 0.002 0.000 0.207 40 L C 2.637 179.574 176.870 0.112 0.000 1.078 40 L CA 1.507 56.447 54.840 0.168 0.000 0.749 40 L CB -0.338 41.811 42.059 0.151 0.000 0.901 40 L HN 0.078 nan 8.230 nan 0.000 0.433 41 S N -0.511 115.226 115.700 0.061 0.000 2.359 41 S HA -0.224 4.247 4.470 0.002 0.000 0.224 41 S C 2.064 176.701 174.600 0.061 0.000 1.035 41 S CA 1.273 59.492 58.200 0.032 0.000 1.018 41 S CB -0.514 62.667 63.200 -0.032 0.000 0.876 41 S HN 0.655 nan 8.310 nan 0.000 0.448 42 A N 0.662 123.550 122.820 0.112 0.000 1.969 42 A HA -0.143 4.178 4.320 0.002 0.000 0.218 42 A C 2.061 179.728 177.584 0.138 0.000 1.169 42 A CA 1.521 53.660 52.037 0.169 0.000 0.635 42 A CB -0.539 18.672 19.000 0.352 0.000 0.810 42 A HN 0.577 nan 8.150 nan 0.000 0.445 43 Q N -0.374 119.510 119.800 0.140 0.000 1.990 43 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 43 Q C 1.987 178.043 176.000 0.094 0.000 0.980 43 Q CA 1.291 57.166 55.803 0.121 0.000 0.832 43 Q CB -0.223 28.605 28.738 0.149 0.000 0.897 43 Q HN 0.644 nan 8.270 nan 0.000 0.427 44 L N 0.460 121.737 121.223 0.089 0.000 2.189 44 L HA -0.163 4.178 4.340 0.002 0.000 0.214 44 L C 2.201 179.104 176.870 0.054 0.000 1.097 44 L CA 1.654 56.535 54.840 0.068 0.000 0.764 44 L CB -0.336 41.759 42.059 0.060 0.000 0.900 44 L HN 0.458 nan 8.230 nan 0.000 0.436 45 T N -4.536 110.051 114.554 0.056 0.000 3.092 45 T HA 0.243 4.594 4.350 0.002 0.000 0.258 45 T C 1.307 176.037 174.700 0.049 0.000 1.031 45 T CA 0.280 62.407 62.100 0.045 0.000 0.925 45 T CB 0.549 69.439 68.868 0.037 0.000 1.036 45 T HN 0.375 nan 8.240 nan 0.000 0.544 46 G N 2.569 111.404 108.800 0.058 0.000 2.321 46 G HA2 -0.304 3.657 3.960 0.002 0.000 0.287 46 G HA3 -0.304 3.657 3.960 0.002 0.000 0.287 46 G C 0.199 175.129 174.900 0.052 0.000 1.018 46 G CA 0.524 45.655 45.100 0.052 0.000 0.855 46 G HN 0.637 nan 8.290 nan 0.000 0.507 47 M N 0.051 119.693 119.600 0.070 0.000 2.235 47 M HA 0.077 4.558 4.480 0.002 0.000 0.316 47 M C 0.934 177.270 176.300 0.059 0.000 1.035 47 M CA 1.088 56.437 55.300 0.081 0.000 1.084 47 M CB 0.113 32.800 32.600 0.145 0.000 1.529 47 M HN 0.169 nan 8.290 nan 0.000 0.440 48 T N 2.706 117.283 114.554 0.039 0.000 2.771 48 T HA 0.473 4.824 4.350 0.002 0.000 0.291 48 T C -0.376 174.302 174.700 -0.035 0.000 0.954 48 T CA -0.809 61.290 62.100 -0.001 0.000 1.045 48 T CB 0.583 69.446 68.868 -0.010 0.000 0.917 48 T HN 0.535 nan 8.240 nan 0.000 0.484 49 V N 1.405 121.263 119.914 -0.093 0.000 2.715 49 V HA 0.801 4.922 4.120 0.002 0.000 0.310 49 V C -0.227 175.727 176.094 -0.233 0.000 1.054 49 V CA -0.705 61.467 62.300 -0.213 0.000 0.928 49 V CB 2.006 33.649 31.823 -0.300 0.000 1.007 49 V HN 0.766 nan 8.190 nan 0.000 0.437 50 T N 6.666 121.051 114.554 -0.282 0.000 2.788 50 T HA 0.548 4.899 4.350 0.002 0.000 0.296 50 T C -0.163 174.326 174.700 -0.352 0.000 1.009 50 T CA -0.222 61.719 62.100 -0.265 0.000 0.949 50 T CB 0.508 69.262 68.868 -0.190 0.000 0.946 50 T HN 0.582 nan 8.240 nan 0.000 0.453 51 I N 3.854 124.155 120.570 -0.447 0.000 2.471 51 I HA 0.276 4.447 4.170 0.002 0.000 0.286 51 I C 0.606 176.462 176.117 -0.434 0.000 1.079 51 I CA -0.333 60.605 61.300 -0.603 0.000 1.398 51 I CB -0.014 37.368 38.000 -1.030 0.000 1.403 51 I HN 0.473 nan 8.210 nan 0.000 0.530 52 K N 4.281 124.509 120.400 -0.287 0.000 2.270 52 K HA 0.699 5.020 4.320 0.002 0.000 0.255 52 K C -0.447 176.081 176.600 -0.119 0.000 0.936 52 K CA -0.546 55.632 56.287 -0.181 0.000 0.809 52 K CB 2.297 34.728 32.500 -0.115 0.000 1.131 52 K HN 0.708 nan 8.250 nan 0.000 0.427 53 S N 0.493 116.130 115.700 -0.106 0.000 2.578 53 S HA 0.143 4.614 4.470 0.002 0.000 0.272 53 S C 0.416 174.990 174.600 -0.043 0.000 1.145 53 S CA -0.660 57.506 58.200 -0.058 0.000 0.835 53 S CB 1.350 64.526 63.200 -0.040 0.000 1.104 53 S HN 0.439 nan 8.310 nan 0.000 0.458 54 S N 0.960 116.642 115.700 -0.030 0.000 2.400 54 S HA 0.002 4.473 4.470 0.002 0.000 0.234 54 S C 0.949 175.546 174.600 -0.006 0.000 1.049 54 S CA 2.037 60.226 58.200 -0.018 0.000 1.039 54 S CB -0.581 62.610 63.200 -0.014 0.000 0.856 54 S HN 1.218 nan 8.310 nan 0.000 0.465 55 T N -3.334 111.224 114.554 0.005 0.000 2.909 55 T HA 0.522 4.873 4.350 0.002 0.000 0.299 55 T C -0.222 174.517 174.700 0.065 0.000 1.073 55 T CA -0.829 61.289 62.100 0.030 0.000 0.999 55 T CB 1.726 70.617 68.868 0.039 0.000 1.098 55 T HN 0.049 nan 8.240 nan 0.000 0.477 56 c N 1.429 120.081 118.600 0.086 0.000 3.385 56 c HA 0.271 4.842 4.570 0.002 0.000 0.288 56 c C 1.082 175.293 174.090 0.201 0.000 1.429 56 c CA -0.535 55.892 56.329 0.163 0.000 1.778 56 c CB -1.197 41.364 42.510 0.085 0.000 2.503 56 c HN 0.984 nan 8.230 nan 0.000 0.646 57 E N 1.282 121.548 120.200 0.110 0.000 2.418 57 E HA 0.101 4.452 4.350 0.002 0.000 0.261 57 E C -0.010 176.560 176.600 -0.051 0.000 1.070 57 E CA 0.326 56.750 56.400 0.040 0.000 0.931 57 E CB 0.659 30.380 29.700 0.034 0.000 0.954 57 E HN 0.221 nan 8.360 nan 0.000 0.439 58 S N 1.252 116.863 115.700 -0.149 0.000 2.549 58 S HA 0.367 4.838 4.470 0.002 0.000 0.283 58 S C 0.941 175.444 174.600 -0.161 0.000 1.320 58 S CA 0.611 58.617 58.200 -0.325 0.000 1.058 58 S CB -0.190 62.867 63.200 -0.237 0.000 0.882 58 S HN 1.002 nan 8.310 nan 0.000 0.498 59 G N 3.344 112.044 108.800 -0.166 0.000 2.132 59 G HA2 -0.199 3.762 3.960 0.002 0.000 0.234 59 G HA3 -0.199 3.762 3.960 0.002 0.000 0.234 59 G C 0.082 175.166 174.900 0.308 0.000 0.989 59 G CA 0.140 45.311 45.100 0.117 0.000 0.676 59 G HN 0.873 nan 8.290 nan 0.000 0.522 60 S N -0.348 115.450 115.700 0.163 0.000 2.632 60 S HA 0.690 5.161 4.470 0.002 0.000 0.271 60 S C 0.863 175.302 174.600 -0.268 0.000 1.260 60 S CA 0.043 58.330 58.200 0.146 0.000 1.010 60 S CB 1.729 65.022 63.200 0.155 0.000 0.965 60 S HN 1.274 nan 8.310 nan 0.000 0.534 61 G N 0.734 109.107 108.800 -0.711 0.000 2.395 61 G HA2 0.587 4.548 3.960 0.002 0.000 0.283 61 G HA3 0.587 4.548 3.960 0.002 0.000 0.283 61 G C -0.802 173.758 174.900 -0.566 0.000 1.178 61 G CA -0.510 43.635 45.100 -1.592 0.000 0.837 61 G HN 0.537 nan 8.290 nan 0.000 0.518 62 F N -0.516 119.092 119.950 -0.569 0.000 2.643 62 F HA 0.788 5.315 4.527 0.001 0.000 0.314 62 F C 0.144 175.811 175.800 -0.221 0.000 1.096 62 F CA -1.212 56.605 58.000 -0.305 0.000 0.953 62 F CB 2.004 40.854 39.000 -0.251 0.000 1.345 62 F HN 0.627 nan 8.300 nan 0.000 0.468 63 A N 0.440 123.125 122.820 -0.226 0.000 2.733 63 A HA 0.288 4.609 4.320 0.002 0.000 0.232 63 A C -0.388 177.191 177.584 -0.009 0.000 1.251 63 A CA -0.085 51.805 52.037 -0.246 0.000 1.015 63 A CB -0.219 18.658 19.000 -0.205 0.000 1.291 63 A HN 0.767 nan 8.150 nan 0.000 0.595 64 E N 0.420 120.685 120.200 0.108 0.000 2.158 64 E HA 0.539 4.890 4.350 0.002 0.000 0.271 64 E C -1.792 174.849 176.600 0.068 0.000 0.911 64 E CA -0.433 56.007 56.400 0.066 0.000 0.767 64 E CB 2.066 31.769 29.700 0.006 0.000 1.120 64 E HN 0.254 nan 8.360 nan 0.000 0.405 65 V N 4.463 124.373 119.914 -0.007 0.000 2.711 65 V HA 0.285 4.406 4.120 0.002 0.000 0.304 65 V C -1.276 174.611 176.094 -0.345 0.000 1.097 65 V CA -0.543 61.622 62.300 -0.225 0.000 0.906 65 V CB 1.926 33.562 31.823 -0.312 0.000 1.015 65 V HN 0.784 nan 8.190 nan 0.000 0.427 66 Q N 4.118 123.714 119.800 -0.339 0.000 2.261 66 Q HA 0.512 4.853 4.340 0.002 0.000 0.252 66 Q C -1.616 174.127 176.000 -0.428 0.000 0.915 66 Q CA -0.420 55.236 55.803 -0.244 0.000 0.915 66 Q CB 1.357 30.019 28.738 -0.126 0.000 1.204 66 Q HN 0.743 nan 8.270 nan 0.000 0.421 67 F N 2.855 122.800 119.950 -0.009 0.000 2.347 67 F HA 0.336 4.864 4.527 0.002 0.000 0.366 67 F C -0.311 175.484 175.800 -0.007 0.000 1.107 67 F CA -0.808 57.189 58.000 -0.006 0.000 1.058 67 F CB 1.035 40.038 39.000 0.004 0.000 1.236 67 F HN 0.432 nan 8.300 nan 0.000 0.456 68 N N 1.779 120.547 118.700 0.115 0.000 2.456 68 N HA 0.229 4.970 4.740 0.002 0.000 0.288 68 N C 0.603 176.161 175.510 0.079 0.000 1.059 68 N CA -0.492 52.603 53.050 0.074 0.000 0.946 68 N CB 0.856 39.358 38.487 0.025 0.000 1.150 68 N HN 0.381 nan 8.380 nan 0.000 0.479 69 N N 1.289 120.025 118.700 0.061 0.000 2.415 69 N HA -0.046 4.695 4.740 0.002 0.000 0.174 69 N C -0.722 174.807 175.510 0.032 0.000 1.048 69 N CA 0.241 53.320 53.050 0.047 0.000 0.895 69 N CB -0.229 38.280 38.487 0.037 0.000 1.036 69 N HN 0.782 nan 8.380 nan 0.000 0.449 70 D N 0.000 120.415 120.400 0.026 0.000 6.856 70 D HA 0.000 4.641 4.640 0.002 0.000 0.175 70 D CA 0.000 54.010 54.000 0.016 0.000 0.868 70 D CB 0.000 40.807 40.800 0.011 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683