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 2xzm_1_8 DATA FIRST_RESID 23 DATA SEQUENCE KKGGKKKWTK GKAKDKVNHA VFIEKKNVES IINNPSKVGK VLTVSTVVEK DATA SEQUENCE LKVNGSLARQ LMRTMADRKL VEKVAKNGNQ WVYSVIGGVK EDK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.618 176.600 0.030 0.000 0.988 23 K CA 0.000 56.301 56.287 0.024 0.000 0.838 23 K CB 0.000 32.512 32.500 0.020 0.000 1.064 24 K N 0.736 121.160 120.400 0.039 0.000 2.613 24 K HA 0.344 4.664 4.320 0.000 0.000 0.248 24 K C -0.226 176.412 176.600 0.062 0.000 0.959 24 K CA -0.277 56.041 56.287 0.052 0.000 0.855 24 K CB 1.882 34.423 32.500 0.068 0.000 1.143 24 K HN 0.222 nan 8.250 nan 0.000 0.437 25 G N 1.758 110.586 108.800 0.047 0.000 3.441 25 G HA2 0.099 4.059 3.960 0.000 0.000 0.263 25 G HA3 0.099 4.059 3.960 0.000 0.000 0.263 25 G C 0.515 175.431 174.900 0.026 0.000 1.014 25 G CA -0.287 44.838 45.100 0.042 0.000 0.833 25 G HN 0.604 nan 8.290 nan 0.000 0.514 26 G N 1.523 110.339 108.800 0.028 0.000 2.414 26 G HA2 0.379 4.339 3.960 0.000 0.000 0.236 26 G HA3 0.379 4.339 3.960 0.000 0.000 0.236 26 G C 0.289 175.169 174.900 -0.033 0.000 1.293 26 G CA -0.267 44.834 45.100 0.003 0.000 0.869 26 G HN 0.323 nan 8.290 nan 0.000 0.556 27 K N 1.691 122.049 120.400 -0.071 0.000 2.098 27 K HA 0.232 4.552 4.320 0.000 0.000 0.261 27 K C 0.615 177.090 176.600 -0.208 0.000 0.987 27 K CA -0.809 55.392 56.287 -0.143 0.000 0.916 27 K CB 1.105 33.538 32.500 -0.112 0.000 1.039 27 K HN 0.773 nan 8.250 nan 0.000 0.455 28 K N 0.749 120.937 120.400 -0.352 0.000 3.882 28 K HA -0.295 4.025 4.320 0.000 0.000 0.273 28 K C -0.209 176.230 176.600 -0.268 0.000 0.791 28 K CA 1.757 57.798 56.287 -0.409 0.000 0.620 28 K CB -1.362 30.972 32.500 -0.277 0.000 1.788 28 K HN 0.851 nan 8.250 nan 0.000 0.431 29 K N -0.530 119.727 120.400 -0.240 0.000 2.424 29 K HA 0.051 4.371 4.320 0.000 0.000 0.200 29 K C 0.603 177.226 176.600 0.039 0.000 1.279 29 K CA -0.269 55.975 56.287 -0.071 0.000 0.918 29 K CB -0.265 32.223 32.500 -0.020 0.000 1.287 29 K HN 0.385 nan 8.250 nan 0.000 0.502 30 W N 3.337 124.637 121.300 -0.000 0.000 2.124 30 W HA 0.497 5.157 4.660 0.000 0.000 0.356 30 W C -0.661 175.858 176.519 -0.001 0.000 1.302 30 W CA 0.232 57.576 57.345 -0.001 0.000 1.293 30 W CB -0.017 29.443 29.460 -0.001 0.000 1.199 30 W HN 0.036 nan 8.180 nan 0.000 0.606 31 T N 1.861 116.771 114.554 0.593 0.000 3.233 31 T HA -0.003 4.347 4.350 0.000 0.000 0.400 31 T C -0.731 174.086 174.700 0.195 0.000 1.740 31 T CA -0.987 61.367 62.100 0.423 0.000 1.060 31 T CB 0.231 69.225 68.868 0.211 0.000 1.720 31 T HN 0.820 nan 8.240 nan 0.000 0.485 32 K N 1.303 121.790 120.400 0.144 0.000 2.572 32 K HA 0.151 4.471 4.320 0.000 0.000 0.273 32 K C 0.871 177.508 176.600 0.062 0.000 0.990 32 K CA 1.926 58.258 56.287 0.074 0.000 1.097 32 K CB -0.440 32.097 32.500 0.061 0.000 0.819 32 K HN 1.043 nan 8.250 nan 0.000 0.482 33 G N 3.033 111.857 108.800 0.041 0.000 2.286 33 G HA2 -0.098 3.862 3.960 0.000 0.000 0.118 33 G HA3 -0.098 3.862 3.960 0.000 0.000 0.118 33 G C -1.618 173.297 174.900 0.026 0.000 1.267 33 G CA -0.226 44.894 45.100 0.034 0.000 1.171 33 G HN 0.771 nan 8.290 nan 0.000 0.465 34 K N 0.072 120.488 120.400 0.027 0.000 2.276 34 K HA 0.778 5.098 4.320 0.000 0.000 0.283 34 K C 0.089 176.702 176.600 0.020 0.000 1.044 34 K CA 0.580 56.879 56.287 0.020 0.000 0.944 34 K CB 1.812 34.324 32.500 0.020 0.000 1.012 34 K HN 1.431 nan 8.250 nan 0.000 0.472 35 A N 3.606 126.432 122.820 0.010 0.000 3.290 35 A HA 0.220 4.540 4.320 0.000 0.000 0.297 35 A C -0.582 177.004 177.584 0.002 0.000 1.285 35 A CA -0.689 51.350 52.037 0.004 0.000 1.060 35 A CB -0.418 18.578 19.000 -0.007 0.000 1.114 35 A HN 0.610 nan 8.150 nan 0.000 0.601 36 K N 1.670 122.075 120.400 0.008 0.000 2.257 36 K HA 0.196 4.516 4.320 0.000 0.000 0.270 36 K C -0.856 175.746 176.600 0.002 0.000 1.098 36 K CA -0.357 55.932 56.287 0.005 0.000 0.943 36 K CB -0.015 32.490 32.500 0.009 0.000 1.316 36 K HN 0.415 nan 8.250 nan 0.000 0.447 37 D N 3.110 123.506 120.400 -0.007 0.000 2.472 37 D HA -0.065 4.575 4.640 0.000 0.000 0.248 37 D C -0.222 176.065 176.300 -0.022 0.000 1.174 37 D CA 0.290 54.282 54.000 -0.013 0.000 0.883 37 D CB 0.771 41.558 40.800 -0.021 0.000 1.149 37 D HN 0.219 nan 8.370 nan 0.000 0.488 38 K N 3.002 123.392 120.400 -0.018 0.000 2.351 38 K HA 0.064 4.384 4.320 0.000 0.000 0.287 38 K C -0.675 175.869 176.600 -0.092 0.000 1.068 38 K CA -0.346 55.926 56.287 -0.025 0.000 0.998 38 K CB -0.065 32.438 32.500 0.004 0.000 0.968 38 K HN 0.115 nan 8.250 nan 0.000 0.464 39 V N 4.994 124.818 119.914 -0.149 0.000 2.678 39 V HA -0.156 3.964 4.120 0.000 0.000 0.304 39 V C 0.535 176.343 176.094 -0.476 0.000 1.086 39 V CA 0.321 62.445 62.300 -0.294 0.000 1.246 39 V CB -0.222 31.395 31.823 -0.343 0.000 0.861 39 V HN 0.720 nan 8.190 nan 0.000 0.491 40 N N 4.775 123.286 118.700 -0.315 0.000 2.739 40 N HA 0.102 4.842 4.740 0.000 0.000 0.266 40 N C 0.218 175.563 175.510 -0.277 0.000 1.168 40 N CA -0.054 52.852 53.050 -0.241 0.000 1.055 40 N CB -0.045 38.373 38.487 -0.116 0.000 1.393 40 N HN 0.660 nan 8.380 nan 0.000 0.514 41 H N 0.607 119.625 119.070 -0.086 0.000 2.757 41 H HA 0.263 4.819 4.556 0.000 0.000 0.370 41 H C 0.293 175.507 175.328 -0.191 0.000 1.172 41 H CA 0.079 56.055 56.048 -0.119 0.000 1.426 41 H CB 0.942 30.640 29.762 -0.107 0.000 1.438 41 H HN 0.408 nan 8.280 nan 0.000 0.612 42 A N 0.990 123.717 122.820 -0.155 0.000 2.386 42 A HA 0.470 4.790 4.320 0.000 0.000 0.308 42 A C 0.535 177.869 177.584 -0.416 0.000 1.128 42 A CA -0.673 51.087 52.037 -0.462 0.000 0.789 42 A CB 1.170 19.734 19.000 -0.727 0.000 1.325 42 A HN 0.444 nan 8.150 nan 0.000 0.437 43 V N -0.469 119.105 119.914 -0.565 0.000 3.427 43 V HA 0.278 4.398 4.120 0.000 0.000 0.305 43 V C -0.379 175.615 176.094 -0.167 0.000 1.412 43 V CA 0.078 62.214 62.300 -0.274 0.000 1.086 43 V CB -1.754 29.984 31.823 -0.143 0.000 0.964 43 V HN 0.688 nan 8.190 nan 0.000 0.439 44 F N -0.489 119.461 119.950 -0.000 0.000 2.576 44 F HA 0.912 5.439 4.527 0.000 0.000 0.313 44 F C -1.018 174.780 175.800 -0.003 0.000 1.078 44 F CA -2.940 55.059 58.000 -0.003 0.000 0.921 44 F CB 1.155 40.154 39.000 -0.002 0.000 1.232 44 F HN -0.156 nan 8.300 nan 0.000 0.459 45 I N 1.199 121.945 120.570 0.293 0.000 2.534 45 I HA 0.351 4.521 4.170 0.000 0.000 0.288 45 I C -0.558 175.635 176.117 0.127 0.000 1.077 45 I CA -0.788 60.626 61.300 0.189 0.000 1.051 45 I CB 2.033 40.086 38.000 0.089 0.000 1.234 45 I HN 0.744 nan 8.210 nan 0.000 0.425 46 E N 4.181 124.439 120.200 0.098 0.000 2.366 46 E HA 0.086 4.436 4.350 0.000 0.000 0.266 46 E C 0.676 177.292 176.600 0.028 0.000 1.051 46 E CA -0.481 55.941 56.400 0.037 0.000 0.884 46 E CB 1.014 30.722 29.700 0.013 0.000 1.006 46 E HN 0.599 nan 8.360 nan 0.000 0.417 47 K N 2.885 123.293 120.400 0.014 0.000 2.360 47 K HA -0.181 4.139 4.320 0.000 0.000 0.201 47 K C 1.055 177.661 176.600 0.010 0.000 1.046 47 K CA 1.510 57.803 56.287 0.011 0.000 0.940 47 K CB -0.033 32.470 32.500 0.005 0.000 0.748 47 K HN 0.306 nan 8.250 nan 0.000 0.465 48 K N 0.213 120.618 120.400 0.009 0.000 2.366 48 K HA 0.078 4.398 4.320 0.000 0.000 0.198 48 K C 0.798 177.405 176.600 0.012 0.000 1.044 48 K CA 0.969 57.261 56.287 0.008 0.000 0.973 48 K CB 0.033 32.536 32.500 0.005 0.000 0.767 48 K HN 0.286 nan 8.250 nan 0.000 0.475 49 N N -0.219 118.492 118.700 0.019 0.000 2.317 49 N HA -0.000 4.740 4.740 0.000 0.000 0.199 49 N C 1.664 177.186 175.510 0.020 0.000 1.145 49 N CA 0.158 53.220 53.050 0.021 0.000 0.882 49 N CB 0.153 38.658 38.487 0.031 0.000 1.113 49 N HN -0.153 nan 8.380 nan 0.000 0.486 50 V N 2.428 122.355 119.914 0.022 0.000 2.225 50 V HA -0.326 3.794 4.120 0.000 0.000 0.252 50 V C 2.551 178.653 176.094 0.013 0.000 1.055 50 V CA 2.371 64.682 62.300 0.019 0.000 1.032 50 V CB -0.516 31.318 31.823 0.018 0.000 0.655 50 V HN 0.253 nan 8.190 nan 0.000 0.458 51 E N 0.489 120.696 120.200 0.011 0.000 2.031 51 E HA -0.181 4.169 4.350 0.000 0.000 0.193 51 E C 2.367 178.972 176.600 0.008 0.000 0.994 51 E CA 1.868 58.273 56.400 0.009 0.000 0.800 51 E CB -0.522 29.183 29.700 0.008 0.000 0.752 51 E HN 0.772 nan 8.360 nan 0.000 0.447 52 S N 0.204 115.910 115.700 0.009 0.000 2.380 52 S HA -0.249 4.221 4.470 0.000 0.000 0.229 52 S C 2.160 176.764 174.600 0.007 0.000 1.043 52 S CA 1.682 59.887 58.200 0.008 0.000 1.038 52 S CB -0.751 62.454 63.200 0.009 0.000 0.872 52 S HN 0.339 nan 8.310 nan 0.000 0.456 53 I N 1.312 121.886 120.570 0.007 0.000 2.406 53 I HA -0.050 4.120 4.170 0.000 0.000 0.249 53 I C 2.331 178.448 176.117 0.001 0.000 1.122 53 I CA 0.973 62.275 61.300 0.005 0.000 1.431 53 I CB -0.352 37.651 38.000 0.005 0.000 1.087 53 I HN 0.281 nan 8.210 nan 0.000 0.424 54 I N 0.958 121.529 120.570 0.001 0.000 2.226 54 I HA -0.297 3.873 4.170 0.000 0.000 0.245 54 I C 1.885 178.002 176.117 0.000 0.000 1.100 54 I CA 1.330 62.628 61.300 -0.003 0.000 1.374 54 I CB -0.557 37.443 38.000 -0.000 0.000 1.057 54 I HN 0.322 nan 8.210 nan 0.000 0.413 55 N N 0.819 119.521 118.700 0.004 0.000 2.512 55 N HA -0.087 4.653 4.740 0.000 0.000 0.183 55 N C 0.658 176.173 175.510 0.007 0.000 1.073 55 N CA 0.567 53.621 53.050 0.006 0.000 0.911 55 N CB -0.244 38.247 38.487 0.007 0.000 0.964 55 N HN 0.307 nan 8.380 nan 0.000 0.447 56 N N 1.629 120.332 118.700 0.005 0.000 3.091 56 N HA 0.136 4.876 4.740 0.000 0.000 0.255 56 N C -1.746 173.767 175.510 0.005 0.000 1.204 56 N CA -1.451 51.603 53.050 0.006 0.000 0.990 56 N CB 1.198 39.688 38.487 0.006 0.000 1.260 56 N HN 0.129 nan 8.380 nan 0.000 0.502 57 P HA 0.047 nan 4.420 nan 0.000 0.222 57 P C 0.850 178.158 177.300 0.014 0.000 1.157 57 P CA 0.409 63.514 63.100 0.009 0.000 0.816 57 P CB 0.438 32.146 31.700 0.014 0.000 0.813 58 S N 0.405 116.114 115.700 0.016 0.000 2.584 58 S HA -0.092 4.378 4.470 0.000 0.000 0.240 58 S C 1.801 176.409 174.600 0.014 0.000 0.975 58 S CA 0.760 58.970 58.200 0.017 0.000 0.949 58 S CB -0.630 62.580 63.200 0.016 0.000 0.761 58 S HN 0.327 nan 8.310 nan 0.000 0.536 59 K N 1.336 121.742 120.400 0.011 0.000 2.186 59 K HA 0.048 4.368 4.320 0.000 0.000 0.202 59 K C 0.299 176.905 176.600 0.010 0.000 1.052 59 K CA 0.703 56.995 56.287 0.009 0.000 0.965 59 K CB 0.214 32.718 32.500 0.007 0.000 0.746 59 K HN 0.151 nan 8.250 nan 0.000 0.457 60 V N 2.482 122.402 119.914 0.010 0.000 2.443 60 V HA 0.234 4.354 4.120 0.000 0.000 0.326 60 V C 0.296 176.401 176.094 0.019 0.000 1.580 60 V CA 0.072 62.379 62.300 0.011 0.000 1.629 60 V CB -0.730 31.097 31.823 0.006 0.000 1.471 60 V HN 0.621 nan 8.190 nan 0.000 0.532 61 G N 2.118 110.929 108.800 0.018 0.000 2.894 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 61 G C 0.619 175.536 174.900 0.028 0.000 1.442 61 G CA 0.312 45.425 45.100 0.022 0.000 0.897 61 G HN 0.451 nan 8.290 nan 0.000 0.550 62 K N -0.875 119.542 120.400 0.029 0.000 1.984 62 K HA 0.057 4.377 4.320 0.000 0.000 0.209 62 K C 1.387 178.015 176.600 0.047 0.000 1.046 62 K CA 1.708 58.016 56.287 0.034 0.000 0.934 62 K CB -0.226 32.291 32.500 0.029 0.000 0.717 62 K HN 0.392 nan 8.250 nan 0.000 0.438 63 V N 2.493 122.436 119.914 0.050 0.000 2.498 63 V HA 0.178 4.298 4.120 0.000 0.000 0.279 63 V C -0.143 176.000 176.094 0.082 0.000 1.048 63 V CA -0.418 61.924 62.300 0.069 0.000 0.967 63 V CB 1.152 33.011 31.823 0.060 0.000 0.988 63 V HN 0.150 nan 8.190 nan 0.000 0.473 64 L N 4.899 126.197 121.223 0.125 0.000 2.324 64 L HA 0.539 4.879 4.340 0.000 0.000 0.274 64 L C 0.092 177.073 176.870 0.184 0.000 1.012 64 L CA 0.211 55.126 54.840 0.125 0.000 0.859 64 L CB 1.447 43.571 42.059 0.108 0.000 1.224 64 L HN 0.720 nan 8.230 nan 0.000 0.429 65 T N 0.632 115.260 114.554 0.124 0.000 2.908 65 T HA 0.209 4.559 4.350 0.000 0.000 0.290 65 T C 1.492 176.207 174.700 0.025 0.000 1.034 65 T CA -0.670 61.517 62.100 0.144 0.000 1.010 65 T CB 2.355 71.298 68.868 0.125 0.000 1.068 65 T HN 0.181 nan 8.240 nan 0.000 0.481 66 V N 1.617 121.505 119.914 -0.044 0.000 2.352 66 V HA -0.290 3.830 4.120 0.000 0.000 0.263 66 V C 2.653 178.665 176.094 -0.137 0.000 1.103 66 V CA 2.635 64.814 62.300 -0.203 0.000 1.099 66 V CB -1.571 30.081 31.823 -0.287 0.000 0.685 66 V HN 1.056 nan 8.190 nan 0.000 0.455 67 S N 0.961 116.619 115.700 -0.071 0.000 2.329 67 S HA -0.223 4.247 4.470 0.000 0.000 0.215 67 S C 2.144 176.720 174.600 -0.040 0.000 1.031 67 S CA 1.779 59.944 58.200 -0.057 0.000 0.985 67 S CB -1.292 61.894 63.200 -0.025 0.000 0.917 67 S HN 0.741 nan 8.310 nan 0.000 0.441 68 T N 1.876 116.422 114.554 -0.012 0.000 2.620 68 T HA -0.180 4.170 4.350 0.000 0.000 0.267 68 T C 1.852 176.543 174.700 -0.015 0.000 1.044 68 T CA 1.731 63.830 62.100 -0.002 0.000 1.161 68 T CB -1.532 67.346 68.868 0.018 0.000 0.862 68 T HN 0.230 nan 8.240 nan 0.000 0.438 69 V N 1.630 121.523 119.914 -0.034 0.000 2.278 69 V HA -0.198 3.922 4.120 0.000 0.000 0.251 69 V C 2.951 179.015 176.094 -0.049 0.000 1.062 69 V CA 1.969 64.238 62.300 -0.051 0.000 1.038 69 V CB -0.914 30.854 31.823 -0.091 0.000 0.646 69 V HN 0.475 nan 8.190 nan 0.000 0.447 70 V N -0.456 119.415 119.914 -0.071 0.000 2.427 70 V HA -0.169 3.951 4.120 0.000 0.000 0.248 70 V C 2.535 178.641 176.094 0.021 0.000 1.051 70 V CA 1.587 63.849 62.300 -0.063 0.000 1.048 70 V CB -0.733 30.986 31.823 -0.174 0.000 0.666 70 V HN 0.546 nan 8.190 nan 0.000 0.456 71 E N 1.009 121.214 120.200 0.008 0.000 2.065 71 E HA -0.240 4.110 4.350 0.000 0.000 0.201 71 E C 2.158 178.775 176.600 0.029 0.000 1.016 71 E CA 1.489 57.906 56.400 0.028 0.000 0.818 71 E CB -0.297 29.411 29.700 0.013 0.000 0.749 71 E HN 0.574 nan 8.360 nan 0.000 0.453 72 K N 0.108 120.517 120.400 0.016 0.000 2.211 72 K HA 0.101 4.421 4.320 0.000 0.000 0.201 72 K C 2.212 178.820 176.600 0.012 0.000 1.052 72 K CA 0.444 56.739 56.287 0.012 0.000 0.973 72 K CB 0.163 32.667 32.500 0.007 0.000 0.766 72 K HN 0.209 nan 8.250 nan 0.000 0.466 73 L N 0.085 121.316 121.223 0.014 0.000 2.693 73 L HA 0.298 4.638 4.340 0.000 0.000 0.235 73 L C 0.065 176.950 176.870 0.026 0.000 1.127 73 L CA -0.314 54.532 54.840 0.011 0.000 0.914 73 L CB -0.217 41.840 42.059 -0.003 0.000 1.193 73 L HN 0.004 nan 8.230 nan 0.000 0.502 74 K N 0.892 121.338 120.400 0.077 0.000 3.129 74 K HA -0.125 4.195 4.320 0.000 0.000 0.273 74 K C -0.666 176.025 176.600 0.151 0.000 1.123 74 K CA 0.266 56.643 56.287 0.150 0.000 0.800 74 K CB -1.435 31.056 32.500 -0.014 0.000 1.238 74 K HN 0.201 nan 8.250 nan 0.000 0.492 75 V N 2.348 122.306 119.914 0.072 0.000 2.409 75 V HA 0.182 4.303 4.120 0.000 0.000 0.291 75 V C 0.448 176.466 176.094 -0.127 0.000 1.020 75 V CA -1.182 61.097 62.300 -0.034 0.000 0.848 75 V CB 1.529 33.316 31.823 -0.060 0.000 0.990 75 V HN 0.311 nan 8.190 nan 0.000 0.430 76 N N 3.709 122.305 118.700 -0.172 0.000 2.492 76 N HA 0.049 4.789 4.740 0.000 0.000 0.260 76 N C 1.361 176.737 175.510 -0.223 0.000 1.215 76 N CA 0.479 53.369 53.050 -0.266 0.000 0.923 76 N CB 1.507 39.868 38.487 -0.211 0.000 1.092 76 N HN 0.668 nan 8.380 nan 0.000 0.448 77 G N 2.209 110.859 108.800 -0.250 0.000 2.732 77 G HA2 -0.460 3.500 3.960 0.000 0.000 0.222 77 G HA3 -0.460 3.500 3.960 0.000 0.000 0.222 77 G C 1.505 176.242 174.900 -0.271 0.000 1.203 77 G CA 2.501 47.436 45.100 -0.275 0.000 0.780 77 G HN 0.808 nan 8.290 nan 0.000 0.621 78 S N 0.586 116.159 115.700 -0.212 0.000 2.393 78 S HA -0.230 4.240 4.470 0.000 0.000 0.234 78 S C 2.301 176.811 174.600 -0.150 0.000 1.064 78 S CA 1.693 59.794 58.200 -0.166 0.000 1.088 78 S CB -0.596 62.538 63.200 -0.110 0.000 0.939 78 S HN 0.344 nan 8.310 nan 0.000 0.448 79 L N 1.278 122.417 121.223 -0.139 0.000 2.023 79 L HA -0.025 4.315 4.340 0.000 0.000 0.205 79 L C 2.990 179.782 176.870 -0.131 0.000 1.073 79 L CA 1.264 56.038 54.840 -0.111 0.000 0.745 79 L CB -0.897 41.101 42.059 -0.103 0.000 0.900 79 L HN 0.447 nan 8.230 nan 0.000 0.435 80 A N 0.232 122.950 122.820 -0.170 0.000 1.927 80 A HA -0.309 4.011 4.320 0.000 0.000 0.220 80 A C 2.204 179.653 177.584 -0.224 0.000 1.185 80 A CA 2.126 54.051 52.037 -0.186 0.000 0.639 80 A CB -0.634 18.237 19.000 -0.215 0.000 0.820 80 A HN 0.455 nan 8.150 nan 0.000 0.451 81 R N -0.756 119.553 120.500 -0.319 0.000 2.097 81 R HA -0.224 4.116 4.340 0.000 0.000 0.236 81 R C 2.524 178.766 176.300 -0.097 0.000 1.135 81 R CA 2.050 57.935 56.100 -0.359 0.000 0.934 81 R CB -0.531 29.498 30.300 -0.452 0.000 0.846 81 R HN 0.724 nan 8.270 nan 0.000 0.431 82 Q N 0.570 120.331 119.800 -0.065 0.000 2.112 82 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 82 Q C 2.183 178.167 176.000 -0.026 0.000 0.987 82 Q CA 1.538 57.334 55.803 -0.012 0.000 0.858 82 Q CB -0.289 28.439 28.738 -0.016 0.000 0.905 82 Q HN 0.394 nan 8.270 nan 0.000 0.420 83 L N -0.550 120.637 121.223 -0.060 0.000 2.191 83 L HA -0.148 4.192 4.340 0.000 0.000 0.212 83 L C 2.301 179.122 176.870 -0.081 0.000 1.103 83 L CA 0.831 55.635 54.840 -0.060 0.000 0.769 83 L CB -0.493 41.523 42.059 -0.070 0.000 0.908 83 L HN 0.331 nan 8.230 nan 0.000 0.438 84 M N -0.685 118.845 119.600 -0.117 0.000 2.191 84 M HA -0.049 4.431 4.480 0.000 0.000 0.262 84 M C 2.472 178.689 176.300 -0.138 0.000 1.083 84 M CA 1.320 56.492 55.300 -0.213 0.000 1.154 84 M CB -0.375 32.031 32.600 -0.324 0.000 1.344 84 M HN 0.077 nan 8.290 nan 0.000 0.431 85 R N -0.085 120.420 120.500 0.007 0.000 2.103 85 R HA -0.120 4.220 4.340 0.000 0.000 0.242 85 R C 2.237 178.558 176.300 0.035 0.000 1.142 85 R CA 1.836 57.980 56.100 0.075 0.000 0.960 85 R CB -0.950 29.427 30.300 0.129 0.000 0.858 85 R HN 0.370 nan 8.270 nan 0.000 0.439 86 T N 1.346 115.907 114.554 0.013 0.000 2.652 86 T HA -0.162 4.188 4.350 0.000 0.000 0.267 86 T C 1.876 176.580 174.700 0.007 0.000 1.039 86 T CA 1.706 63.812 62.100 0.009 0.000 1.153 86 T CB -0.105 68.762 68.868 -0.001 0.000 0.863 86 T HN 0.206 nan 8.240 nan 0.000 0.428 87 M N 0.618 120.211 119.600 -0.012 0.000 2.229 87 M HA 0.027 4.507 4.480 0.000 0.000 0.264 87 M C 2.714 179.027 176.300 0.022 0.000 1.063 87 M CA 1.238 56.535 55.300 -0.004 0.000 1.114 87 M CB -0.358 32.226 32.600 -0.027 0.000 1.387 87 M HN 0.263 nan 8.290 nan 0.000 0.420 88 A N 0.278 123.115 122.820 0.029 0.000 1.902 88 A HA -0.192 4.128 4.320 0.000 0.000 0.217 88 A C 1.925 179.553 177.584 0.073 0.000 1.181 88 A CA 1.826 53.922 52.037 0.100 0.000 0.623 88 A CB -0.687 18.413 19.000 0.168 0.000 0.818 88 A HN 0.390 nan 8.150 nan 0.000 0.443 89 D N -0.366 120.065 120.400 0.051 0.000 2.117 89 D HA -0.078 4.562 4.640 0.000 0.000 0.198 89 D C 1.064 177.383 176.300 0.032 0.000 0.982 89 D CA 0.766 54.790 54.000 0.039 0.000 0.828 89 D CB -0.150 40.670 40.800 0.032 0.000 0.967 89 D HN 0.361 nan 8.370 nan 0.000 0.464 90 R N 1.453 121.970 120.500 0.028 0.000 4.624 90 R HA 0.076 4.416 4.340 0.000 0.000 0.214 90 R C 0.241 176.557 176.300 0.027 0.000 2.026 90 R CA -0.057 56.057 56.100 0.023 0.000 1.676 90 R CB -0.210 30.101 30.300 0.018 0.000 1.291 90 R HN 0.089 nan 8.270 nan 0.000 0.739 91 K N 0.462 120.881 120.400 0.031 0.000 3.222 91 K HA -0.214 4.106 4.320 0.000 0.000 0.255 91 K C 0.944 177.565 176.600 0.034 0.000 0.837 91 K CA 0.490 56.797 56.287 0.033 0.000 0.608 91 K CB -0.574 31.940 32.500 0.024 0.000 1.474 91 K HN 0.265 nan 8.250 nan 0.000 0.476 92 L N -1.710 119.536 121.223 0.039 0.000 2.515 92 L HA 0.159 4.499 4.340 0.000 0.000 0.223 92 L C 0.085 176.987 176.870 0.054 0.000 1.079 92 L CA 0.582 55.445 54.840 0.038 0.000 0.857 92 L CB 1.101 43.176 42.059 0.028 0.000 1.050 92 L HN -0.028 nan 8.230 nan 0.000 0.476 93 V N 0.188 120.150 119.914 0.079 0.000 2.962 93 V HA 0.492 4.612 4.120 0.000 0.000 0.313 93 V C -0.802 175.396 176.094 0.173 0.000 1.099 93 V CA -0.800 61.579 62.300 0.130 0.000 0.971 93 V CB 2.026 33.938 31.823 0.148 0.000 1.028 93 V HN 0.183 nan 8.190 nan 0.000 0.430 94 E N 1.877 122.180 120.200 0.172 0.000 2.238 94 E HA 0.512 4.862 4.350 0.000 0.000 0.267 94 E C -1.096 175.499 176.600 -0.009 0.000 0.887 94 E CA -0.841 55.611 56.400 0.088 0.000 0.769 94 E CB 1.757 31.473 29.700 0.027 0.000 1.187 94 E HN 0.636 nan 8.360 nan 0.000 0.416 95 K N 2.473 122.734 120.400 -0.231 0.000 2.205 95 K HA 0.210 4.530 4.320 0.000 0.000 0.279 95 K C 0.354 176.730 176.600 -0.375 0.000 1.027 95 K CA -0.526 55.349 56.287 -0.686 0.000 0.932 95 K CB 1.781 33.839 32.500 -0.736 0.000 1.032 95 K HN 0.257 nan 8.250 nan 0.000 0.466 96 V N 1.065 120.765 119.914 -0.357 0.000 2.490 96 V HA 0.126 4.246 4.120 0.000 0.000 0.238 96 V C 0.347 176.326 176.094 -0.193 0.000 1.056 96 V CA 0.997 63.182 62.300 -0.192 0.000 1.075 96 V CB 0.234 31.990 31.823 -0.112 0.000 0.746 96 V HN 0.900 nan 8.190 nan 0.000 0.479 97 A N -0.088 122.598 122.820 -0.222 0.000 2.547 97 A HA 0.718 5.038 4.320 0.000 0.000 0.297 97 A C -0.872 176.570 177.584 -0.238 0.000 1.056 97 A CA -0.526 51.400 52.037 -0.185 0.000 0.688 97 A CB 1.726 20.666 19.000 -0.101 0.000 1.282 97 A HN 0.151 nan 8.150 nan 0.000 0.400 98 K N 2.300 122.543 120.400 -0.260 0.000 2.604 98 K HA 0.472 4.792 4.320 0.000 0.000 0.247 98 K C -1.296 175.171 176.600 -0.222 0.000 0.956 98 K CA -0.489 55.576 56.287 -0.370 0.000 0.896 98 K CB 0.625 32.786 32.500 -0.564 0.000 1.131 98 K HN 0.849 nan 8.250 nan 0.000 0.440 99 N N 1.590 120.233 118.700 -0.096 0.000 2.571 99 N HA 0.217 4.957 4.740 0.000 0.000 0.273 99 N C 0.880 176.458 175.510 0.113 0.000 1.340 99 N CA -0.205 52.845 53.050 -0.001 0.000 0.789 99 N CB 1.337 39.831 38.487 0.012 0.000 1.514 99 N HN 0.572 nan 8.380 nan 0.000 0.499 100 G N 1.182 110.040 108.800 0.096 0.000 2.985 100 G HA2 -0.384 3.576 3.960 0.000 0.000 0.304 100 G HA3 -0.384 3.576 3.960 0.000 0.000 0.304 100 G C 0.691 175.710 174.900 0.199 0.000 1.164 100 G CA 1.645 46.820 45.100 0.126 0.000 0.988 100 G HN 0.679 nan 8.290 nan 0.000 0.737 101 N N -1.104 117.716 118.700 0.200 0.000 2.036 101 N HA 0.085 4.825 4.740 0.000 0.000 0.228 101 N C -0.065 175.593 175.510 0.248 0.000 1.368 101 N CA -0.055 53.105 53.050 0.183 0.000 0.846 101 N CB 0.934 39.462 38.487 0.069 0.000 1.145 101 N HN 0.376 nan 8.380 nan 0.000 0.502 102 Q N 0.503 120.484 119.800 0.301 0.000 2.390 102 Q HA 0.221 4.561 4.340 0.000 0.000 0.249 102 Q C -1.639 174.613 176.000 0.419 0.000 0.996 102 Q CA -0.199 55.765 55.803 0.268 0.000 0.899 102 Q CB 0.229 29.047 28.738 0.134 0.000 1.216 102 Q HN 0.003 nan 8.270 nan 0.000 0.465 103 W N 4.053 125.393 121.300 0.067 0.000 2.411 103 W HA 0.505 5.165 4.660 0.000 0.000 0.317 103 W C -1.050 175.552 176.519 0.139 0.000 1.030 103 W CA -0.814 56.610 57.345 0.133 0.000 1.239 103 W CB 1.386 30.988 29.460 0.238 0.000 1.304 103 W HN 0.254 nan 8.180 nan 0.000 0.437 104 V N 5.439 125.453 119.914 0.167 0.000 2.334 104 V HA 0.364 4.484 4.120 0.000 0.000 0.281 104 V C -0.937 175.140 176.094 -0.028 0.000 1.016 104 V CA -1.013 61.346 62.300 0.098 0.000 0.832 104 V CB 0.199 32.028 31.823 0.010 0.000 0.999 104 V HN 0.291 nan 8.190 nan 0.000 0.439 105 Y N 2.246 122.595 120.300 0.081 0.000 2.409 105 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 105 Y C 0.412 176.339 175.900 0.044 0.000 0.973 105 Y CA -0.496 57.642 58.100 0.063 0.000 1.064 105 Y CB 2.395 40.912 38.460 0.094 0.000 1.207 105 Y HN 0.570 nan 8.280 nan 0.000 0.452 106 S N 2.269 118.071 115.700 0.169 0.000 2.478 106 S HA 0.550 5.020 4.470 0.000 0.000 0.312 106 S C -1.142 173.522 174.600 0.107 0.000 1.094 106 S CA -0.701 57.562 58.200 0.105 0.000 1.081 106 S CB 0.628 63.857 63.200 0.050 0.000 1.007 106 S HN 0.420 nan 8.310 nan 0.000 0.475 107 V N 6.899 126.864 119.914 0.085 0.000 2.403 107 V HA 0.155 4.275 4.120 0.000 0.000 0.265 107 V C 0.715 176.840 176.094 0.050 0.000 1.034 107 V CA -0.282 62.058 62.300 0.067 0.000 1.036 107 V CB -0.927 30.926 31.823 0.049 0.000 1.032 107 V HN 0.807 nan 8.190 nan 0.000 0.478 108 I N 4.429 125.029 120.570 0.050 0.000 2.993 108 I HA 0.118 4.288 4.170 0.000 0.000 0.301 108 I C 1.699 177.833 176.117 0.028 0.000 1.229 108 I CA 1.438 62.760 61.300 0.036 0.000 1.435 108 I CB -0.288 37.733 38.000 0.034 0.000 1.328 108 I HN 0.840 nan 8.210 nan 0.000 0.584 109 G N 3.441 112.254 108.800 0.022 0.000 2.550 109 G HA2 -0.097 3.863 3.960 0.000 0.000 0.233 109 G HA3 -0.097 3.863 3.960 0.000 0.000 0.233 109 G C 0.584 175.494 174.900 0.017 0.000 1.170 109 G CA 0.134 45.245 45.100 0.017 0.000 0.693 109 G HN 1.955 nan 8.290 nan 0.000 0.512 110 G N -2.022 106.790 108.800 0.020 0.000 2.627 110 G HA2 0.365 4.325 3.960 0.000 0.000 0.680 110 G HA3 0.365 4.325 3.960 0.000 0.000 0.680 110 G C -0.431 174.480 174.900 0.019 0.000 1.341 110 G CA 0.090 45.201 45.100 0.019 0.000 0.835 110 G HN 1.461 nan 8.290 nan 0.000 0.643 111 V N 2.281 122.207 119.914 0.020 0.000 2.382 111 V HA 0.217 4.337 4.120 0.000 0.000 0.250 111 V C 0.968 177.071 176.094 0.015 0.000 1.069 111 V CA 0.829 63.141 62.300 0.019 0.000 1.130 111 V CB 0.159 31.994 31.823 0.020 0.000 1.165 111 V HN 0.587 nan 8.190 nan 0.000 0.483 112 K N 3.508 123.917 120.400 0.014 0.000 3.202 112 K HA 0.327 4.647 4.320 0.000 0.000 0.206 112 K C -0.405 176.201 176.600 0.011 0.000 1.142 112 K CA -0.317 55.977 56.287 0.011 0.000 0.979 112 K CB 0.798 33.305 32.500 0.011 0.000 0.863 112 K HN 0.459 nan 8.250 nan 0.000 0.479 113 E N 1.573 121.779 120.200 0.011 0.000 2.185 113 E HA 0.159 4.509 4.350 0.000 0.000 0.261 113 E C -0.646 175.960 176.600 0.009 0.000 0.879 113 E CA -0.306 56.100 56.400 0.010 0.000 0.756 113 E CB 1.456 31.163 29.700 0.010 0.000 1.152 113 E HN 0.195 nan 8.360 nan 0.000 0.416 114 D N 2.958 123.363 120.400 0.008 0.000 2.673 114 D HA 0.075 4.715 4.640 0.000 0.000 0.278 114 D C -0.129 176.174 176.300 0.006 0.000 1.393 114 D CA -0.462 53.542 54.000 0.007 0.000 0.805 114 D CB 0.636 41.440 40.800 0.007 0.000 1.110 114 D HN 0.144 nan 8.370 nan 0.000 0.476 115 K N 0.000 120.404 120.400 0.006 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.290 56.287 0.006 0.000 0.838 115 K CB 0.000 32.503 32.500 0.005 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543