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 1vke_1_D DATA FIRST_RESID 19 DATA SEQUENCE SRGTLNTKRF FNLDSAVYRP GKLDVKTKEL MGLVASTVLR CDDCIRYHLV DATA SEQUENCE RCVQEGASDE EIFEALDIAL VVGGSIVIPH LRRAVGFLEE LREMEKNGET DATA SEQUENCE I 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.578 174.600 -0.037 0.000 1.055 19 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 19 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 20 R N 1.331 121.800 120.500 -0.052 0.000 2.388 20 R HA 0.591 4.928 4.340 -0.004 0.000 0.314 20 R C 0.486 176.733 176.300 -0.088 0.000 0.959 20 R CA 0.056 56.117 56.100 -0.065 0.000 0.851 20 R CB 1.361 31.617 30.300 -0.073 0.000 1.168 20 R HN 1.086 nan 8.270 nan 0.000 0.472 21 G N 1.429 110.185 108.800 -0.073 0.000 2.660 21 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.215 21 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.215 21 G C -0.252 174.612 174.900 -0.060 0.000 1.345 21 G CA -0.276 44.776 45.100 -0.079 0.000 0.877 21 G HN 0.731 nan 8.290 nan 0.000 0.549 22 T N -2.608 111.914 114.554 -0.054 0.000 2.858 22 T HA 0.700 5.048 4.350 -0.004 0.000 0.285 22 T C 1.724 176.406 174.700 -0.029 0.000 1.052 22 T CA 0.020 62.100 62.100 -0.033 0.000 1.009 22 T CB 1.409 70.267 68.868 -0.018 0.000 1.241 22 T HN 0.943 nan 8.240 nan 0.000 0.542 23 L N 0.739 121.954 121.223 -0.012 0.000 2.127 23 L HA -0.091 4.247 4.340 -0.004 0.000 0.211 23 L C 2.581 179.466 176.870 0.025 0.000 1.089 23 L CA 1.153 55.994 54.840 0.001 0.000 0.757 23 L CB -0.687 41.375 42.059 0.006 0.000 0.899 23 L HN 0.630 nan 8.230 nan 0.000 0.434 24 N N -0.551 118.169 118.700 0.033 0.000 2.188 24 N HA -0.128 4.609 4.740 -0.004 0.000 0.184 24 N C 1.842 177.420 175.510 0.114 0.000 1.018 24 N CA 1.850 54.943 53.050 0.072 0.000 0.858 24 N CB -0.506 38.014 38.487 0.055 0.000 0.989 24 N HN 0.338 nan 8.380 nan 0.000 0.426 25 T N 1.213 115.800 114.554 0.056 0.000 2.708 25 T HA -0.139 4.209 4.350 -0.004 0.000 0.266 25 T C 1.883 176.631 174.700 0.080 0.000 1.037 25 T CA 1.137 63.275 62.100 0.062 0.000 1.146 25 T CB -0.019 68.797 68.868 -0.087 0.000 0.865 25 T HN 0.306 nan 8.240 nan 0.000 0.435 26 K N 1.023 121.415 120.400 -0.013 0.000 2.057 26 K HA -0.081 4.237 4.320 -0.004 0.000 0.207 26 K C 2.552 179.222 176.600 0.116 0.000 1.049 26 K CA 1.044 57.324 56.287 -0.012 0.000 0.931 26 K CB -0.052 32.428 32.500 -0.034 0.000 0.714 26 K HN 0.225 nan 8.250 nan 0.000 0.440 27 R N -0.633 119.942 120.500 0.124 0.000 2.092 27 R HA -0.122 4.215 4.340 -0.004 0.000 0.231 27 R C 2.268 178.672 176.300 0.173 0.000 1.119 27 R CA 1.415 57.589 56.100 0.124 0.000 0.970 27 R CB -0.335 30.023 30.300 0.097 0.000 0.864 27 R HN 0.223 nan 8.270 nan 0.000 0.440 28 F N 0.435 120.467 119.950 0.137 0.000 2.146 28 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 28 F C 1.744 177.668 175.800 0.207 0.000 1.096 28 F CA 1.302 59.397 58.000 0.158 0.000 1.275 28 F CB -0.124 38.983 39.000 0.178 0.000 1.008 28 F HN -0.158 nan 8.300 nan 0.000 0.480 29 F N 0.953 121.032 119.950 0.214 0.000 2.126 29 F HA -0.252 4.273 4.527 -0.002 0.000 0.299 29 F C 2.291 178.097 175.800 0.011 0.000 1.096 29 F CA 1.408 59.472 58.000 0.106 0.000 1.255 29 F CB -1.343 37.709 39.000 0.085 0.000 0.997 29 F HN -0.002 nan 8.300 nan 0.000 0.479 30 N N 0.156 118.970 118.700 0.190 0.000 2.166 30 N HA -0.159 4.579 4.740 -0.004 0.000 0.186 30 N C 1.962 177.474 175.510 0.003 0.000 1.019 30 N CA 0.966 54.066 53.050 0.083 0.000 0.856 30 N CB -0.750 37.776 38.487 0.065 0.000 0.993 30 N HN 0.232 nan 8.380 nan 0.000 0.426 31 L N 1.328 122.504 121.223 -0.078 0.000 2.093 31 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 31 L C 1.757 178.511 176.870 -0.192 0.000 1.085 31 L CA 1.741 56.476 54.840 -0.175 0.000 0.755 31 L CB -0.840 41.032 42.059 -0.312 0.000 0.904 31 L HN 0.015 nan 8.230 nan 0.000 0.435 32 D N -1.208 119.062 120.400 -0.217 0.000 2.123 32 D HA -0.183 4.455 4.640 -0.004 0.000 0.196 32 D C 2.081 178.433 176.300 0.086 0.000 0.992 32 D CA 1.558 55.497 54.000 -0.102 0.000 0.833 32 D CB 0.068 40.793 40.800 -0.126 0.000 0.954 32 D HN 0.404 nan 8.370 nan 0.000 0.455 33 S N -0.418 115.324 115.700 0.070 0.000 2.368 33 S HA -0.107 4.361 4.470 -0.004 0.000 0.225 33 S C 2.099 176.783 174.600 0.139 0.000 1.030 33 S CA 1.039 59.322 58.200 0.139 0.000 0.999 33 S CB -0.451 62.806 63.200 0.094 0.000 0.844 33 S HN 0.466 nan 8.310 nan 0.000 0.459 34 A N 1.487 124.334 122.820 0.045 0.000 1.933 34 A HA -0.057 4.261 4.320 -0.004 0.000 0.218 34 A C 2.345 179.915 177.584 -0.023 0.000 1.175 34 A CA 1.623 53.667 52.037 0.013 0.000 0.628 34 A CB -0.941 18.045 19.000 -0.023 0.000 0.814 34 A HN 0.561 nan 8.150 nan 0.000 0.444 35 V N -4.442 115.410 119.914 -0.103 0.000 3.141 35 V HA -0.103 4.014 4.120 -0.004 0.000 0.265 35 V C 1.811 177.720 176.094 -0.309 0.000 1.126 35 V CA 1.309 63.465 62.300 -0.241 0.000 1.141 35 V CB -1.360 30.240 31.823 -0.371 0.000 0.743 35 V HN 0.517 nan 8.190 nan 0.000 0.492 36 Y N 0.628 120.943 120.300 0.026 0.000 2.457 36 Y HA 0.410 4.956 4.550 -0.005 0.000 0.263 36 Y C 1.605 177.530 175.900 0.043 0.000 1.164 36 Y CA -0.777 57.356 58.100 0.054 0.000 1.274 36 Y CB -0.037 38.501 38.460 0.129 0.000 1.097 36 Y HN 0.204 nan 8.280 nan 0.000 0.523 37 R N 2.062 122.636 120.500 0.123 0.000 2.539 37 R HA 0.167 4.504 4.340 -0.004 0.000 0.275 37 R C -2.431 173.898 176.300 0.049 0.000 1.077 37 R CA -1.714 54.435 56.100 0.083 0.000 1.097 37 R CB -0.254 30.079 30.300 0.055 0.000 1.018 37 R HN -0.042 nan 8.270 nan 0.000 0.483 38 P HA 0.107 nan 4.420 nan 0.000 0.275 38 P C -0.418 176.890 177.300 0.013 0.000 1.228 38 P CA -0.057 63.060 63.100 0.029 0.000 0.786 38 P CB 1.355 33.071 31.700 0.027 0.000 0.927 39 G N 2.108 110.911 108.800 0.006 0.000 3.354 39 G HA2 0.141 4.098 3.960 -0.004 0.000 0.174 39 G HA3 0.141 4.098 3.960 -0.004 0.000 0.174 39 G C 0.597 175.497 174.900 -0.001 0.000 1.140 39 G CA -0.311 44.788 45.100 -0.002 0.000 0.897 39 G HN 0.218 nan 8.290 nan 0.000 0.685 40 K N -0.077 120.320 120.400 -0.005 0.000 2.209 40 K HA 0.130 4.448 4.320 -0.004 0.000 0.204 40 K C 0.957 177.556 176.600 -0.003 0.000 1.048 40 K CA 0.407 56.692 56.287 -0.005 0.000 0.940 40 K CB -0.444 32.051 32.500 -0.007 0.000 0.729 40 K HN 0.229 nan 8.250 nan 0.000 0.451 41 L N 2.892 124.113 121.223 -0.003 0.000 2.312 41 L HA 0.083 4.421 4.340 -0.004 0.000 0.281 41 L C 0.253 177.129 176.870 0.010 0.000 1.070 41 L CA -0.979 53.862 54.840 0.002 0.000 0.805 41 L CB 0.983 43.041 42.059 -0.001 0.000 1.174 41 L HN 0.110 nan 8.230 nan 0.000 0.434 42 D N 1.684 122.091 120.400 0.012 0.000 2.377 42 D HA -0.001 4.636 4.640 -0.004 0.000 0.245 42 D C 0.849 177.168 176.300 0.031 0.000 1.196 42 D CA -0.525 53.485 54.000 0.017 0.000 0.962 42 D CB 1.204 42.010 40.800 0.011 0.000 1.127 42 D HN 0.177 nan 8.370 nan 0.000 0.471 43 V N 0.538 120.473 119.914 0.036 0.000 2.407 43 V HA -0.237 3.880 4.120 -0.004 0.000 0.248 43 V C 2.336 178.460 176.094 0.051 0.000 1.055 43 V CA 2.448 64.781 62.300 0.056 0.000 1.049 43 V CB -0.704 31.149 31.823 0.049 0.000 0.662 43 V HN 0.752 nan 8.190 nan 0.000 0.455 44 K N -0.880 119.536 120.400 0.026 0.000 2.057 44 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 44 K C 2.076 178.689 176.600 0.022 0.000 1.049 44 K CA 2.157 58.452 56.287 0.014 0.000 0.931 44 K CB -0.414 32.085 32.500 -0.002 0.000 0.714 44 K HN 0.548 nan 8.250 nan 0.000 0.440 45 T N 1.332 115.901 114.554 0.024 0.000 2.708 45 T HA -0.108 4.239 4.350 -0.004 0.000 0.266 45 T C 1.624 176.350 174.700 0.045 0.000 1.037 45 T CA 1.556 63.671 62.100 0.024 0.000 1.146 45 T CB -0.078 68.800 68.868 0.017 0.000 0.865 45 T HN 0.328 nan 8.240 nan 0.000 0.435 46 K N 0.688 121.132 120.400 0.073 0.000 2.097 46 K HA -0.067 4.251 4.320 -0.004 0.000 0.206 46 K C 2.394 179.127 176.600 0.221 0.000 1.049 46 K CA 0.919 57.291 56.287 0.142 0.000 0.933 46 K CB -0.027 32.576 32.500 0.172 0.000 0.717 46 K HN 0.292 nan 8.250 nan 0.000 0.442 47 E N 0.981 121.265 120.200 0.141 0.000 2.152 47 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 47 E C 2.124 178.722 176.600 -0.003 0.000 0.983 47 E CA 0.675 57.114 56.400 0.065 0.000 0.818 47 E CB -0.084 29.645 29.700 0.048 0.000 0.758 47 E HN 0.297 nan 8.360 nan 0.000 0.467 48 L N 0.146 121.377 121.223 0.014 0.000 2.083 48 L HA -0.153 4.184 4.340 -0.004 0.000 0.209 48 L C 2.609 179.475 176.870 -0.008 0.000 1.083 48 L CA 1.027 55.868 54.840 0.001 0.000 0.752 48 L CB -0.346 41.716 42.059 0.004 0.000 0.899 48 L HN 0.133 nan 8.230 nan 0.000 0.433 49 M N -0.849 118.758 119.600 0.012 0.000 2.132 49 M HA -0.115 4.362 4.480 -0.004 0.000 0.263 49 M C 2.339 178.627 176.300 -0.020 0.000 1.065 49 M CA 1.825 57.131 55.300 0.010 0.000 1.122 49 M CB -0.868 31.748 32.600 0.026 0.000 1.365 49 M HN 0.340 nan 8.290 nan 0.000 0.411 50 G N 0.565 109.328 108.800 -0.062 0.000 2.442 50 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.219 50 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.219 50 G C 1.421 176.052 174.900 -0.449 0.000 1.141 50 G CA 0.704 45.519 45.100 -0.474 0.000 0.763 50 G HN 0.318 nan 8.290 nan 0.000 0.554 51 L N 0.763 121.848 121.223 -0.230 0.000 2.017 51 L HA -0.033 4.304 4.340 -0.004 0.000 0.208 51 L C 2.958 179.829 176.870 0.002 0.000 1.073 51 L CA 1.484 56.313 54.840 -0.018 0.000 0.745 51 L CB -0.612 41.466 42.059 0.032 0.000 0.894 51 L HN 0.091 nan 8.230 nan 0.000 0.432 52 V N -0.008 119.901 119.914 -0.009 0.000 2.295 52 V HA -0.307 3.810 4.120 -0.004 0.000 0.246 52 V C 2.777 178.872 176.094 0.002 0.000 1.049 52 V CA 1.740 64.044 62.300 0.007 0.000 1.024 52 V CB -1.327 30.500 31.823 0.006 0.000 0.648 52 V HN 0.618 nan 8.190 nan 0.000 0.447 53 A N -0.601 122.215 122.820 -0.007 0.000 1.902 53 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 53 A C 2.470 180.060 177.584 0.010 0.000 1.181 53 A CA 2.197 54.236 52.037 0.003 0.000 0.623 53 A CB -0.678 18.329 19.000 0.012 0.000 0.818 53 A HN 0.507 nan 8.150 nan 0.000 0.443 54 S N -0.490 115.224 115.700 0.024 0.000 2.402 54 S HA -0.108 4.359 4.470 -0.004 0.000 0.229 54 S C 1.999 176.601 174.600 0.003 0.000 1.021 54 S CA 1.734 59.963 58.200 0.048 0.000 0.974 54 S CB -0.404 62.877 63.200 0.134 0.000 0.800 54 S HN 0.716 nan 8.310 nan 0.000 0.484 55 T N 2.167 116.725 114.554 0.008 0.000 2.770 55 T HA -0.057 4.290 4.350 -0.004 0.000 0.263 55 T C 2.188 176.859 174.700 -0.050 0.000 1.039 55 T CA 1.419 63.513 62.100 -0.010 0.000 1.142 55 T CB -0.530 68.359 68.868 0.035 0.000 0.868 55 T HN 0.439 nan 8.240 nan 0.000 0.435 56 V N 0.412 120.310 119.914 -0.026 0.000 2.594 56 V HA 0.037 4.155 4.120 -0.004 0.000 0.253 56 V C 2.016 178.078 176.094 -0.054 0.000 1.069 56 V CA 1.501 63.783 62.300 -0.030 0.000 1.082 56 V CB -1.083 30.733 31.823 -0.011 0.000 0.680 56 V HN 0.432 nan 8.190 nan 0.000 0.469 57 L N -0.655 120.532 121.223 -0.059 0.000 2.591 57 L HA 0.330 4.667 4.340 -0.004 0.000 0.228 57 L C 1.208 177.998 176.870 -0.134 0.000 1.133 57 L CA 0.076 54.876 54.840 -0.067 0.000 0.880 57 L CB -0.309 41.731 42.059 -0.031 0.000 1.033 57 L HN 0.322 nan 8.230 nan 0.000 0.450 58 R N -0.335 120.020 120.500 -0.243 0.000 3.267 58 R HA -0.201 4.137 4.340 -0.004 0.000 0.254 58 R C -0.439 175.633 176.300 -0.381 0.000 0.993 58 R CA 0.417 56.165 56.100 -0.586 0.000 0.670 58 R CB -2.324 27.622 30.300 -0.590 0.000 1.125 58 R HN 0.366 nan 8.270 nan 0.000 0.434 59 C N 0.819 120.015 119.300 -0.172 0.000 2.258 59 C HA 0.254 4.712 4.460 -0.004 0.000 0.321 59 C C 1.619 176.633 174.990 0.040 0.000 1.168 59 C CA -0.901 58.100 59.018 -0.029 0.000 1.531 59 C CB 0.556 28.293 27.740 -0.006 0.000 2.095 59 C HN 0.496 nan 8.230 nan 0.000 0.449 60 D N 2.120 122.587 120.400 0.112 0.000 2.117 60 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 60 D C 1.408 177.719 176.300 0.019 0.000 0.987 60 D CA 1.730 55.797 54.000 0.110 0.000 0.829 60 D CB 0.127 40.985 40.800 0.096 0.000 0.961 60 D HN 0.691 nan 8.370 nan 0.000 0.460 61 D N -0.238 120.163 120.400 0.002 0.000 2.144 61 D HA -0.094 4.543 4.640 -0.004 0.000 0.199 61 D C 2.211 178.514 176.300 0.005 0.000 0.984 61 D CA 0.490 54.476 54.000 -0.024 0.000 0.834 61 D CB -0.329 40.456 40.800 -0.025 0.000 0.955 61 D HN 0.246 nan 8.370 nan 0.000 0.465 62 C N 0.243 119.561 119.300 0.030 0.000 2.446 62 C HA 0.014 4.471 4.460 -0.004 0.000 0.277 62 C C 2.801 177.891 174.990 0.167 0.000 1.275 62 C CA -0.221 58.846 59.018 0.082 0.000 1.727 62 C CB -0.950 26.852 27.740 0.103 0.000 2.010 62 C HN 0.316 nan 8.230 nan 0.000 0.486 63 I N 0.961 121.607 120.570 0.127 0.000 2.163 63 I HA -0.249 3.918 4.170 -0.004 0.000 0.243 63 I C 2.847 179.039 176.117 0.125 0.000 1.085 63 I CA 1.679 63.063 61.300 0.140 0.000 1.347 63 I CB -0.478 37.591 38.000 0.114 0.000 1.044 63 I HN 0.320 nan 8.210 nan 0.000 0.408 64 R N -0.444 120.075 120.500 0.031 0.000 2.091 64 R HA -0.236 4.102 4.340 -0.004 0.000 0.238 64 R C 2.395 178.752 176.300 0.095 0.000 1.136 64 R CA 1.932 58.007 56.100 -0.041 0.000 0.959 64 R CB -0.666 29.406 30.300 -0.379 0.000 0.856 64 R HN 0.361 nan 8.270 nan 0.000 0.437 65 Y N 0.985 121.238 120.300 -0.077 0.000 2.097 65 Y HA -0.287 4.259 4.550 -0.006 0.000 0.282 65 Y C 2.311 178.093 175.900 -0.197 0.000 1.152 65 Y CA 1.761 59.761 58.100 -0.166 0.000 1.136 65 Y CB -0.266 38.000 38.460 -0.323 0.000 0.975 65 Y HN 0.134 nan 8.280 nan 0.000 0.498 66 H N -0.196 118.850 119.070 -0.040 0.000 2.457 66 H HA -0.094 4.462 4.556 -0.000 0.000 0.294 66 H C 2.466 177.725 175.328 -0.116 0.000 1.064 66 H CA 1.546 57.502 56.048 -0.152 0.000 1.330 66 H CB -0.297 29.439 29.762 -0.044 0.000 1.395 66 H HN 0.407 nan 8.280 nan 0.000 0.541 67 L N -0.041 121.234 121.223 0.087 0.000 2.017 67 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 67 L C 2.639 179.502 176.870 -0.011 0.000 1.073 67 L CA 0.760 55.647 54.840 0.078 0.000 0.745 67 L CB -0.370 41.812 42.059 0.206 0.000 0.894 67 L HN 0.053 nan 8.230 nan 0.000 0.432 68 V N -0.256 119.651 119.914 -0.013 0.000 2.252 68 V HA -0.327 3.791 4.120 -0.004 0.000 0.249 68 V C 2.716 178.705 176.094 -0.174 0.000 1.056 68 V CA 1.741 63.983 62.300 -0.097 0.000 1.022 68 V CB -0.687 31.085 31.823 -0.084 0.000 0.641 68 V HN 0.442 nan 8.190 nan 0.000 0.445 69 R N -0.697 119.630 120.500 -0.289 0.000 2.105 69 R HA -0.154 4.183 4.340 -0.004 0.000 0.239 69 R C 2.317 178.543 176.300 -0.124 0.000 1.135 69 R CA 1.798 57.748 56.100 -0.250 0.000 0.967 69 R CB -1.547 28.544 30.300 -0.347 0.000 0.861 69 R HN 0.519 nan 8.270 nan 0.000 0.442 70 C N 0.105 119.352 119.300 -0.089 0.000 2.429 70 C HA -0.055 4.403 4.460 -0.004 0.000 0.277 70 C C 2.925 177.872 174.990 -0.073 0.000 1.262 70 C CA 0.529 59.512 59.018 -0.058 0.000 1.733 70 C CB -0.798 26.919 27.740 -0.039 0.000 2.010 70 C HN 0.221 nan 8.230 nan 0.000 0.483 71 V N 0.363 120.223 119.914 -0.089 0.000 2.295 71 V HA -0.272 3.845 4.120 -0.004 0.000 0.246 71 V C 2.463 178.507 176.094 -0.083 0.000 1.049 71 V CA 1.941 64.183 62.300 -0.096 0.000 1.024 71 V CB -0.858 30.894 31.823 -0.118 0.000 0.648 71 V HN 0.608 nan 8.190 nan 0.000 0.447 72 Q N -0.345 119.404 119.800 -0.086 0.000 2.152 72 Q HA -0.212 4.126 4.340 -0.004 0.000 0.206 72 Q C 1.846 177.814 176.000 -0.054 0.000 0.985 72 Q CA 1.422 57.183 55.803 -0.071 0.000 0.863 72 Q CB -0.150 28.540 28.738 -0.079 0.000 0.904 72 Q HN 0.578 nan 8.270 nan 0.000 0.422 73 E N -0.799 119.370 120.200 -0.052 0.000 2.445 73 E HA 0.061 4.408 4.350 -0.004 0.000 0.189 73 E C 0.746 177.325 176.600 -0.035 0.000 1.069 73 E CA 0.579 56.958 56.400 -0.035 0.000 0.871 73 E CB 0.546 30.232 29.700 -0.024 0.000 0.991 73 E HN 0.507 nan 8.360 nan 0.000 0.481 74 G N 1.264 110.037 108.800 -0.046 0.000 2.136 74 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.242 74 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.242 74 G C 0.521 175.390 174.900 -0.052 0.000 0.989 74 G CA 0.165 45.238 45.100 -0.046 0.000 0.682 74 G HN 0.505 nan 8.290 nan 0.000 0.522 75 A N 0.240 123.024 122.820 -0.059 0.000 2.498 75 A HA 0.652 4.970 4.320 -0.004 0.000 0.239 75 A C 1.132 178.658 177.584 -0.096 0.000 1.068 75 A CA 1.002 52.997 52.037 -0.070 0.000 0.766 75 A CB 0.276 19.234 19.000 -0.071 0.000 1.003 75 A HN 2.034 nan 8.150 nan 0.000 0.497 76 S N 1.352 116.989 115.700 -0.104 0.000 2.632 76 S HA 0.256 4.723 4.470 -0.004 0.000 0.267 76 S C 0.321 174.781 174.600 -0.233 0.000 1.276 76 S CA -0.175 57.944 58.200 -0.135 0.000 0.998 76 S CB 0.884 64.023 63.200 -0.102 0.000 0.953 76 S HN 0.603 nan 8.310 nan 0.000 0.547 77 D N 0.803 121.015 120.400 -0.313 0.000 2.149 77 D HA -0.103 4.534 4.640 -0.004 0.000 0.198 77 D C 1.748 177.537 176.300 -0.852 0.000 0.990 77 D CA 1.651 55.256 54.000 -0.659 0.000 0.839 77 D CB -0.322 40.118 40.800 -0.599 0.000 0.948 77 D HN 0.815 nan 8.370 nan 0.000 0.460 78 E N 1.123 121.106 120.200 -0.362 0.000 2.077 78 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 78 E C 1.757 178.306 176.600 -0.085 0.000 0.989 78 E CA 1.197 57.525 56.400 -0.120 0.000 0.800 78 E CB -0.072 29.627 29.700 -0.001 0.000 0.746 78 E HN 0.310 nan 8.360 nan 0.000 0.452 79 E N -0.136 119.998 120.200 -0.111 0.000 2.085 79 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 79 E C 2.208 178.768 176.600 -0.066 0.000 0.994 79 E CA 1.429 57.791 56.400 -0.064 0.000 0.801 79 E CB -0.199 29.462 29.700 -0.064 0.000 0.743 79 E HN 0.369 nan 8.360 nan 0.000 0.453 80 I N 0.377 120.852 120.570 -0.158 0.000 2.226 80 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 80 I C 1.941 178.072 176.117 0.023 0.000 1.100 80 I CA 0.858 62.091 61.300 -0.113 0.000 1.374 80 I CB -0.206 37.671 38.000 -0.206 0.000 1.057 80 I HN 0.049 nan 8.210 nan 0.000 0.413 81 F N 1.247 121.204 119.950 0.011 0.000 2.134 81 F HA -0.188 4.337 4.527 -0.004 0.000 0.299 81 F C 2.534 178.341 175.800 0.012 0.000 1.097 81 F CA 1.156 59.163 58.000 0.013 0.000 1.264 81 F CB -1.151 37.855 39.000 0.010 0.000 1.001 81 F HN 0.129 nan 8.300 nan 0.000 0.479 82 E N -0.007 120.306 120.200 0.188 0.000 2.106 82 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 82 E C 2.423 179.071 176.600 0.079 0.000 0.984 82 E CA 0.963 57.428 56.400 0.109 0.000 0.806 82 E CB -0.311 29.431 29.700 0.071 0.000 0.750 82 E HN 0.335 nan 8.360 nan 0.000 0.458 83 A N 1.268 124.129 122.820 0.069 0.000 1.877 83 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 83 A C 2.192 179.815 177.584 0.065 0.000 1.186 83 A CA 1.015 53.083 52.037 0.052 0.000 0.620 83 A CB -0.656 18.365 19.000 0.035 0.000 0.822 83 A HN 0.130 nan 8.150 nan 0.000 0.443 84 L N -0.454 120.828 121.223 0.097 0.000 2.079 84 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 84 L C 2.055 178.972 176.870 0.077 0.000 1.081 84 L CA 1.416 56.316 54.840 0.101 0.000 0.752 84 L CB -0.691 41.459 42.059 0.151 0.000 0.896 84 L HN 0.308 nan 8.230 nan 0.000 0.433 85 D N 0.239 120.685 120.400 0.077 0.000 2.144 85 D HA -0.157 4.481 4.640 -0.004 0.000 0.199 85 D C 2.254 178.576 176.300 0.037 0.000 0.984 85 D CA 1.249 55.279 54.000 0.050 0.000 0.834 85 D CB -0.049 40.780 40.800 0.048 0.000 0.955 85 D HN 0.322 nan 8.370 nan 0.000 0.465 86 I N 0.954 121.547 120.570 0.038 0.000 2.202 86 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 86 I C 2.460 178.592 176.117 0.024 0.000 1.091 86 I CA 0.982 62.298 61.300 0.027 0.000 1.368 86 I CB -0.184 37.830 38.000 0.024 0.000 1.058 86 I HN -0.078 nan 8.210 nan 0.000 0.410 87 A N 0.638 123.475 122.820 0.029 0.000 1.940 87 A HA -0.231 4.087 4.320 -0.004 0.000 0.219 87 A C 2.249 179.848 177.584 0.024 0.000 1.176 87 A CA 1.601 53.653 52.037 0.025 0.000 0.631 87 A CB -0.801 18.217 19.000 0.031 0.000 0.814 87 A HN 0.391 nan 8.150 nan 0.000 0.446 88 L N -0.130 121.111 121.223 0.030 0.000 2.017 88 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 88 L C 2.393 179.275 176.870 0.020 0.000 1.073 88 L CA 2.029 56.885 54.840 0.027 0.000 0.745 88 L CB -0.533 41.542 42.059 0.028 0.000 0.894 88 L HN 0.155 nan 8.230 nan 0.000 0.432 89 V N -1.397 118.527 119.914 0.018 0.000 2.379 89 V HA -0.218 3.899 4.120 -0.004 0.000 0.245 89 V C 2.457 178.558 176.094 0.011 0.000 1.044 89 V CA 1.492 63.799 62.300 0.013 0.000 1.036 89 V CB -0.348 31.483 31.823 0.013 0.000 0.664 89 V HN 0.325 nan 8.190 nan 0.000 0.453 90 V N 0.936 120.856 119.914 0.011 0.000 2.307 90 V HA -0.133 3.985 4.120 -0.004 0.000 0.245 90 V C 2.495 178.592 176.094 0.006 0.000 1.045 90 V CA 2.268 64.572 62.300 0.008 0.000 1.024 90 V CB -1.169 30.658 31.823 0.007 0.000 0.651 90 V HN 0.606 nan 8.190 nan 0.000 0.449 91 G N -1.442 107.363 108.800 0.007 0.000 2.777 91 G HA2 0.434 4.391 3.960 -0.004 0.000 0.211 91 G HA3 0.434 4.391 3.960 -0.004 0.000 0.211 91 G C 0.757 175.663 174.900 0.009 0.000 1.149 91 G CA 0.744 45.846 45.100 0.004 0.000 0.785 91 G HN 1.070 nan 8.290 nan 0.000 0.536 92 G N -0.579 108.229 108.800 0.013 0.000 2.712 92 G HA2 0.065 4.022 3.960 -0.004 0.000 0.683 92 G HA3 0.065 4.022 3.960 -0.004 0.000 0.683 92 G C 1.011 175.923 174.900 0.021 0.000 1.320 92 G CA 0.370 45.478 45.100 0.015 0.000 0.847 92 G HN 1.163 nan 8.290 nan 0.000 0.553 93 S N -0.715 114.997 115.700 0.020 0.000 2.465 93 S HA -0.096 4.372 4.470 -0.004 0.000 0.241 93 S C 2.396 177.017 174.600 0.034 0.000 1.000 93 S CA 1.939 60.153 58.200 0.023 0.000 0.964 93 S CB -0.132 63.077 63.200 0.016 0.000 0.763 93 S HN 1.538 nan 8.310 nan 0.000 0.512 94 I N 2.437 123.028 120.570 0.036 0.000 2.530 94 I HA -0.107 4.060 4.170 -0.004 0.000 0.257 94 I C 2.198 178.369 176.117 0.089 0.000 1.179 94 I CA 1.040 62.371 61.300 0.051 0.000 1.440 94 I CB -0.205 37.818 38.000 0.038 0.000 1.087 94 I HN 0.432 nan 8.210 nan 0.000 0.440 95 V N -2.208 117.752 119.914 0.077 0.000 3.306 95 V HA -0.030 4.088 4.120 -0.004 0.000 0.264 95 V C 2.201 178.379 176.094 0.140 0.000 1.149 95 V CA 0.943 63.312 62.300 0.114 0.000 1.143 95 V CB -0.822 31.034 31.823 0.054 0.000 0.767 95 V HN 0.357 nan 8.190 nan 0.000 0.476 96 I N 0.926 121.548 120.570 0.087 0.000 2.151 96 I HA -0.143 4.025 4.170 -0.004 0.000 0.243 96 I C 0.116 176.263 176.117 0.050 0.000 1.080 96 I CA 2.115 63.450 61.300 0.058 0.000 1.339 96 I CB -1.400 36.618 38.000 0.031 0.000 1.039 96 I HN 0.379 nan 8.210 nan 0.000 0.409 97 P HA -0.169 nan 4.420 nan 0.000 0.216 97 P C 1.444 178.678 177.300 -0.110 0.000 1.150 97 P CA 1.540 64.602 63.100 -0.062 0.000 0.837 97 P CB -0.216 31.411 31.700 -0.121 0.000 0.786 98 H N -1.295 117.786 119.070 0.019 0.000 2.363 98 H HA -0.032 4.522 4.556 -0.003 0.000 0.301 98 H C 1.948 177.299 175.328 0.039 0.000 1.074 98 H CA 0.966 57.029 56.048 0.025 0.000 1.354 98 H CB -0.730 29.046 29.762 0.024 0.000 1.397 98 H HN 0.052 nan 8.280 nan 0.000 0.516 99 L N 1.627 122.945 121.223 0.158 0.000 2.042 99 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 99 L C 2.465 179.387 176.870 0.086 0.000 1.076 99 L CA 1.461 56.368 54.840 0.112 0.000 0.749 99 L CB -0.421 41.687 42.059 0.082 0.000 0.893 99 L HN -0.031 nan 8.230 nan 0.000 0.432 100 R N -0.729 119.803 120.500 0.054 0.000 2.083 100 R HA -0.135 4.203 4.340 -0.004 0.000 0.237 100 R C 2.401 178.732 176.300 0.051 0.000 1.137 100 R CA 1.834 57.955 56.100 0.035 0.000 0.951 100 R CB -0.379 29.927 30.300 0.009 0.000 0.851 100 R HN 0.413 nan 8.270 nan 0.000 0.434 101 R N 0.147 120.671 120.500 0.040 0.000 2.081 101 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 101 R C 2.350 178.722 176.300 0.119 0.000 1.131 101 R CA 1.320 57.451 56.100 0.051 0.000 0.960 101 R CB -0.373 29.924 30.300 -0.004 0.000 0.856 101 R HN 0.221 nan 8.270 nan 0.000 0.436 102 A N 0.730 123.632 122.820 0.137 0.000 1.883 102 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 102 A C 2.364 180.074 177.584 0.210 0.000 1.186 102 A CA 1.548 53.700 52.037 0.191 0.000 0.624 102 A CB -0.596 18.507 19.000 0.172 0.000 0.822 102 A HN 0.123 nan 8.150 nan 0.000 0.444 103 V N -0.082 119.936 119.914 0.174 0.000 2.427 103 V HA -0.156 3.962 4.120 -0.004 0.000 0.248 103 V C 2.793 178.978 176.094 0.151 0.000 1.051 103 V CA 1.859 64.270 62.300 0.186 0.000 1.048 103 V CB -1.433 30.473 31.823 0.140 0.000 0.666 103 V HN 0.626 nan 8.190 nan 0.000 0.456 104 G N -0.882 107.998 108.800 0.133 0.000 2.418 104 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.217 104 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.217 104 G C 1.539 176.535 174.900 0.160 0.000 1.158 104 G CA 0.912 46.084 45.100 0.121 0.000 0.771 104 G HN 0.469 nan 8.290 nan 0.000 0.545 105 F N 0.919 120.891 119.950 0.036 0.000 2.146 105 F HA 0.071 4.594 4.527 -0.006 0.000 0.298 105 F C 2.258 178.072 175.800 0.024 0.000 1.096 105 F CA 0.788 58.804 58.000 0.027 0.000 1.275 105 F CB -0.370 38.647 39.000 0.027 0.000 1.008 105 F HN 0.105 nan 8.300 nan 0.000 0.480 106 L N 0.849 122.067 121.223 -0.009 0.000 2.042 106 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 106 L C 2.136 178.938 176.870 -0.114 0.000 1.076 106 L CA 1.991 56.767 54.840 -0.108 0.000 0.749 106 L CB -1.014 41.053 42.059 0.013 0.000 0.893 106 L HN 0.234 nan 8.230 nan 0.000 0.432 107 E N -0.574 119.609 120.200 -0.029 0.000 2.110 107 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 107 E C 1.996 178.556 176.600 -0.066 0.000 0.988 107 E CA 1.433 57.820 56.400 -0.021 0.000 0.804 107 E CB -0.124 29.591 29.700 0.025 0.000 0.745 107 E HN 0.649 nan 8.360 nan 0.000 0.458 108 E N 0.757 120.901 120.200 -0.094 0.000 2.077 108 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 108 E C 2.187 178.673 176.600 -0.191 0.000 0.989 108 E CA 0.819 57.149 56.400 -0.117 0.000 0.800 108 E CB -0.098 29.546 29.700 -0.094 0.000 0.746 108 E HN 0.245 nan 8.360 nan 0.000 0.452 109 L N 0.592 121.620 121.223 -0.324 0.000 2.083 109 L HA -0.161 4.176 4.340 -0.004 0.000 0.209 109 L C 2.517 179.285 176.870 -0.170 0.000 1.083 109 L CA 0.802 55.463 54.840 -0.298 0.000 0.752 109 L CB -0.348 41.476 42.059 -0.392 0.000 0.899 109 L HN 0.060 nan 8.230 nan 0.000 0.433 110 R N 0.104 120.522 120.500 -0.137 0.000 2.092 110 R HA -0.158 4.180 4.340 -0.004 0.000 0.231 110 R C 2.016 178.275 176.300 -0.067 0.000 1.119 110 R CA 1.093 57.139 56.100 -0.090 0.000 0.970 110 R CB -0.511 29.748 30.300 -0.068 0.000 0.864 110 R HN 0.479 nan 8.270 nan 0.000 0.440 111 E N 0.466 120.627 120.200 -0.064 0.000 2.051 111 E HA -0.139 4.209 4.350 -0.004 0.000 0.192 111 E C 1.977 178.550 176.600 -0.045 0.000 0.991 111 E CA 1.092 57.466 56.400 -0.044 0.000 0.799 111 E CB 0.030 29.709 29.700 -0.035 0.000 0.748 111 E HN 0.197 nan 8.360 nan 0.000 0.449 112 M N 0.387 119.951 119.600 -0.060 0.000 2.080 112 M HA -0.215 4.263 4.480 -0.004 0.000 0.260 112 M C 2.239 178.510 176.300 -0.048 0.000 1.068 112 M CA 1.674 56.943 55.300 -0.053 0.000 1.109 112 M CB -0.314 32.245 32.600 -0.068 0.000 1.342 112 M HN 0.124 nan 8.290 nan 0.000 0.405 113 E N 0.388 120.552 120.200 -0.059 0.000 2.070 113 E HA -0.233 4.114 4.350 -0.004 0.000 0.197 113 E C 1.967 178.544 176.600 -0.038 0.000 1.004 113 E CA 1.450 57.819 56.400 -0.051 0.000 0.805 113 E CB -0.091 29.573 29.700 -0.059 0.000 0.744 113 E HN 0.470 nan 8.360 nan 0.000 0.451 114 K N 0.275 120.653 120.400 -0.036 0.000 2.209 114 K HA -0.092 4.226 4.320 -0.004 0.000 0.204 114 K C 1.329 177.916 176.600 -0.022 0.000 1.048 114 K CA 1.071 57.343 56.287 -0.026 0.000 0.940 114 K CB -0.124 32.362 32.500 -0.023 0.000 0.729 114 K HN 0.164 nan 8.250 nan 0.000 0.451 115 N N -0.204 118.482 118.700 -0.023 0.000 2.383 115 N HA 0.019 4.756 4.740 -0.004 0.000 0.192 115 N C 0.465 175.964 175.510 -0.017 0.000 1.141 115 N CA 0.189 53.229 53.050 -0.018 0.000 0.851 115 N CB 0.753 39.230 38.487 -0.016 0.000 0.976 115 N HN 0.237 nan 8.380 nan 0.000 0.465 116 G N 1.460 110.248 108.800 -0.021 0.000 2.153 116 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.252 116 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.252 116 G C -0.273 174.616 174.900 -0.019 0.000 0.994 116 G CA 0.058 45.147 45.100 -0.019 0.000 0.698 116 G HN 0.419 nan 8.290 nan 0.000 0.521 117 E N 0.699 120.886 120.200 -0.021 0.000 2.331 117 E HA 0.441 4.789 4.350 -0.004 0.000 0.272 117 E C 0.436 177.022 176.600 -0.024 0.000 1.036 117 E CA -0.034 56.354 56.400 -0.020 0.000 0.864 117 E CB 0.673 30.362 29.700 -0.020 0.000 1.035 117 E HN 0.161 nan 8.360 nan 0.000 0.408 118 T N 3.473 118.016 114.554 -0.018 0.000 2.884 118 T HA 0.163 4.510 4.350 -0.004 0.000 0.298 118 T C 0.618 175.305 174.700 -0.023 0.000 0.998 118 T CA -0.484 61.605 62.100 -0.020 0.000 1.124 118 T CB 0.389 69.250 68.868 -0.012 0.000 0.931 118 T HN 0.224 nan 8.240 nan 0.000 0.531 119 I N 0.000 120.551 120.570 -0.032 0.000 2.984 119 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 119 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 119 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494