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 1mi7_1_R DATA FIRST_RESID 3 DATA SEQUENCE QQSPYSAAMA EQRHQEWLRF VDLLKNAYQN DLHLPLLNLM LTPDEREALG DATA SEQUENCE TRVRIVEELL RGEMSQRELK NELGAGIATI TRGSNSLKAA PVELRQWLEE DATA SEQUENCE VLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.004 176.000 0.007 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 3 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 4 Q N 1.075 120.882 119.800 0.011 0.000 2.386 4 Q HA 0.349 4.688 4.340 -0.000 0.000 0.274 4 Q C -1.203 174.812 176.000 0.025 0.000 1.011 4 Q CA -0.121 55.691 55.803 0.015 0.000 0.867 4 Q CB 2.254 30.995 28.738 0.006 0.000 1.409 4 Q HN 0.300 nan 8.270 nan 0.000 0.395 5 S N 2.315 118.039 115.700 0.040 0.000 2.568 5 S HA 0.172 4.642 4.470 -0.000 0.000 0.282 5 S C -1.897 172.743 174.600 0.066 0.000 1.338 5 S CA -0.684 57.554 58.200 0.063 0.000 1.045 5 S CB 0.644 63.904 63.200 0.101 0.000 0.873 5 S HN 0.538 nan 8.310 nan 0.000 0.516 6 P HA -0.117 nan 4.420 nan 0.000 0.217 6 P C 1.035 178.402 177.300 0.111 0.000 1.148 6 P CA 1.199 64.343 63.100 0.074 0.000 0.828 6 P CB -0.122 31.620 31.700 0.070 0.000 0.783 7 Y N 0.649 120.954 120.300 0.008 0.000 2.092 7 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 7 Y C 2.408 178.314 175.900 0.011 0.000 1.126 7 Y CA 2.011 60.116 58.100 0.009 0.000 1.111 7 Y CB -0.638 37.827 38.460 0.007 0.000 0.987 7 Y HN -0.143 nan 8.280 nan 0.000 0.489 8 S N 0.888 116.568 115.700 -0.032 0.000 2.402 8 S HA -0.307 4.163 4.470 -0.000 0.000 0.233 8 S C 2.089 176.605 174.600 -0.140 0.000 1.030 8 S CA 1.110 59.221 58.200 -0.147 0.000 1.003 8 S CB -0.852 62.342 63.200 -0.009 0.000 0.813 8 S HN 0.648 nan 8.310 nan 0.000 0.477 9 A N 1.574 124.351 122.820 -0.071 0.000 1.898 9 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 9 A C 2.399 179.946 177.584 -0.063 0.000 1.181 9 A CA 1.498 53.506 52.037 -0.048 0.000 0.620 9 A CB -1.064 17.929 19.000 -0.013 0.000 0.819 9 A HN 0.542 nan 8.150 nan 0.000 0.442 10 A N -0.725 122.044 122.820 -0.084 0.000 1.898 10 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 10 A C 2.152 179.658 177.584 -0.131 0.000 1.181 10 A CA 1.837 53.828 52.037 -0.077 0.000 0.620 10 A CB -0.461 18.515 19.000 -0.041 0.000 0.819 10 A HN 0.422 nan 8.150 nan 0.000 0.442 11 M N -0.255 119.179 119.600 -0.277 0.000 2.159 11 M HA -0.084 4.395 4.480 -0.000 0.000 0.263 11 M C 2.469 178.692 176.300 -0.128 0.000 1.063 11 M CA 1.537 56.678 55.300 -0.265 0.000 1.110 11 M CB -1.570 30.756 32.600 -0.456 0.000 1.374 11 M HN 0.478 nan 8.290 nan 0.000 0.411 12 A N -0.042 122.714 122.820 -0.106 0.000 1.902 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 12 A C 2.168 179.762 177.584 0.016 0.000 1.181 12 A CA 1.988 53.998 52.037 -0.045 0.000 0.623 12 A CB -0.592 18.379 19.000 -0.048 0.000 0.818 12 A HN 0.423 nan 8.150 nan 0.000 0.443 13 E N -0.089 120.121 120.200 0.017 0.000 2.072 13 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 13 E C 2.140 178.790 176.600 0.084 0.000 0.985 13 E CA 1.732 58.176 56.400 0.074 0.000 0.801 13 E CB -0.371 29.356 29.700 0.045 0.000 0.750 13 E HN 0.702 nan 8.360 nan 0.000 0.452 14 Q N -0.011 119.809 119.800 0.033 0.000 2.050 14 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 14 Q C 2.347 178.384 176.000 0.062 0.000 0.980 14 Q CA 1.537 57.359 55.803 0.032 0.000 0.840 14 Q CB -0.084 28.655 28.738 0.001 0.000 0.898 14 Q HN 0.157 nan 8.270 nan 0.000 0.424 15 R N -0.661 119.877 120.500 0.062 0.000 2.096 15 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 15 R C 2.482 178.900 176.300 0.197 0.000 1.139 15 R CA 1.948 58.105 56.100 0.095 0.000 0.952 15 R CB -0.540 29.791 30.300 0.051 0.000 0.854 15 R HN 0.535 nan 8.270 nan 0.000 0.436 16 H N -0.238 118.885 119.070 0.089 0.000 2.321 16 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 16 H C 2.056 177.483 175.328 0.165 0.000 1.087 16 H CA 1.625 57.760 56.048 0.143 0.000 1.319 16 H CB 0.343 30.158 29.762 0.090 0.000 1.379 16 H HN 0.115 nan 8.280 nan 0.000 0.501 17 Q N 0.823 120.603 119.800 -0.034 0.000 2.061 17 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 17 Q C 2.217 178.206 176.000 -0.018 0.000 0.984 17 Q CA 2.065 57.810 55.803 -0.097 0.000 0.846 17 Q CB -0.046 28.672 28.738 -0.033 0.000 0.902 17 Q HN 0.626 nan 8.270 nan 0.000 0.421 18 E N -0.874 119.363 120.200 0.063 0.000 2.110 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 18 E C 1.709 178.408 176.600 0.165 0.000 0.988 18 E CA 0.943 57.401 56.400 0.097 0.000 0.804 18 E CB -0.473 29.290 29.700 0.105 0.000 0.745 18 E HN 0.543 nan 8.360 nan 0.000 0.458 19 W N 1.774 123.094 121.300 0.032 0.000 2.379 19 W HA -0.169 4.491 4.660 -0.000 0.000 0.307 19 W C 1.705 178.287 176.519 0.105 0.000 1.200 19 W CA 0.959 58.352 57.345 0.080 0.000 1.297 19 W CB -0.230 29.280 29.460 0.083 0.000 1.140 19 W HN 0.052 nan 8.180 nan 0.000 0.507 20 L N 0.627 121.749 121.223 -0.168 0.000 2.043 20 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 20 L C 2.890 179.615 176.870 -0.243 0.000 1.075 20 L CA 1.669 56.340 54.840 -0.283 0.000 0.752 20 L CB -0.876 41.035 42.059 -0.247 0.000 0.891 20 L HN -0.019 nan 8.230 nan 0.000 0.432 21 R N -0.788 119.632 120.500 -0.134 0.000 2.096 21 R HA -0.201 4.138 4.340 -0.000 0.000 0.235 21 R C 2.313 178.553 176.300 -0.099 0.000 1.127 21 R CA 1.631 57.676 56.100 -0.092 0.000 0.968 21 R CB -0.282 30.000 30.300 -0.029 0.000 0.861 21 R HN 0.258 nan 8.270 nan 0.000 0.440 22 F N 0.602 120.407 119.950 -0.242 0.000 2.134 22 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 22 F C 1.862 177.453 175.800 -0.348 0.000 1.097 22 F CA 1.245 59.092 58.000 -0.256 0.000 1.264 22 F CB -0.199 38.658 39.000 -0.238 0.000 1.001 22 F HN -0.250 nan 8.300 nan 0.000 0.479 23 V N 0.757 120.331 119.914 -0.567 0.000 2.255 23 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 23 V C 1.938 177.790 176.094 -0.402 0.000 1.051 23 V CA 2.436 64.389 62.300 -0.578 0.000 1.018 23 V CB -0.851 30.654 31.823 -0.529 0.000 0.641 23 V HN 0.277 nan 8.190 nan 0.000 0.445 24 D N -0.343 119.881 120.400 -0.293 0.000 2.117 24 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 24 D C 1.895 178.080 176.300 -0.192 0.000 0.987 24 D CA 0.986 54.869 54.000 -0.195 0.000 0.829 24 D CB -0.275 40.440 40.800 -0.141 0.000 0.961 24 D HN 0.267 nan 8.370 nan 0.000 0.460 25 L N 0.205 121.286 121.223 -0.236 0.000 2.012 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 25 L C 1.943 178.658 176.870 -0.257 0.000 1.073 25 L CA 1.455 56.166 54.840 -0.214 0.000 0.748 25 L CB -0.649 41.292 42.059 -0.197 0.000 0.891 25 L HN 0.106 nan 8.230 nan 0.000 0.431 26 L N -0.539 120.429 121.223 -0.426 0.000 2.109 26 L HA -0.170 4.169 4.340 -0.000 0.000 0.207 26 L C 2.522 179.336 176.870 -0.092 0.000 1.086 26 L CA 1.818 56.441 54.840 -0.363 0.000 0.760 26 L CB -0.846 40.864 42.059 -0.582 0.000 0.910 26 L HN 0.337 nan 8.230 nan 0.000 0.437 27 K N -0.292 120.063 120.400 -0.075 0.000 2.015 27 K HA -0.263 4.057 4.320 -0.000 0.000 0.216 27 K C 2.030 178.666 176.600 0.061 0.000 1.052 27 K CA 2.407 58.712 56.287 0.029 0.000 0.937 27 K CB -0.317 32.150 32.500 -0.055 0.000 0.719 27 K HN 0.508 nan 8.250 nan 0.000 0.446 28 N N -0.601 118.090 118.700 -0.015 0.000 2.084 28 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 28 N C 1.778 177.295 175.510 0.011 0.000 1.030 28 N CA 0.850 53.897 53.050 -0.006 0.000 0.849 28 N CB -0.158 38.306 38.487 -0.038 0.000 1.012 28 N HN 0.329 nan 8.380 nan 0.000 0.423 29 A N 0.352 123.154 122.820 -0.030 0.000 1.986 29 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 29 A C 1.699 179.315 177.584 0.052 0.000 1.171 29 A CA 1.246 53.254 52.037 -0.048 0.000 0.640 29 A CB -0.793 18.133 19.000 -0.125 0.000 0.811 29 A HN 0.370 nan 8.150 nan 0.000 0.451 30 Y N 0.269 120.645 120.300 0.126 0.000 2.089 30 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 30 Y C 1.913 177.904 175.900 0.152 0.000 1.139 30 Y CA 1.850 60.100 58.100 0.250 0.000 1.123 30 Y CB -0.464 37.991 38.460 -0.008 0.000 0.980 30 Y HN 0.466 nan 8.280 nan 0.000 0.493 31 Q N 0.664 120.596 119.800 0.219 0.000 2.516 31 Q HA 0.026 4.366 4.340 -0.000 0.000 0.245 31 Q C 0.055 176.094 176.000 0.066 0.000 0.958 31 Q CA 0.352 56.222 55.803 0.112 0.000 0.959 31 Q CB -0.337 28.438 28.738 0.061 0.000 1.403 31 Q HN 0.409 nan 8.270 nan 0.000 0.405 32 N N -0.042 118.695 118.700 0.062 0.000 1.839 32 N HA -0.044 4.696 4.740 -0.000 0.000 0.232 32 N C -0.850 174.631 175.510 -0.048 0.000 1.425 32 N CA 0.204 53.255 53.050 0.000 0.000 0.743 32 N CB 0.900 39.376 38.487 -0.019 0.000 1.044 32 N HN 0.108 nan 8.380 nan 0.000 0.519 33 D N 0.567 120.925 120.400 -0.070 0.000 2.907 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 33 D C 0.525 176.599 176.300 -0.378 0.000 1.141 33 D CA 0.525 54.378 54.000 -0.246 0.000 0.779 33 D CB -1.240 39.490 40.800 -0.117 0.000 1.095 33 D HN 0.389 nan 8.370 nan 0.000 0.430 34 L N -0.547 120.454 121.223 -0.369 0.000 2.766 34 L HA 0.105 4.444 4.340 -0.000 0.000 0.242 34 L C 1.980 178.660 176.870 -0.316 0.000 1.136 34 L CA -0.259 54.411 54.840 -0.282 0.000 0.933 34 L CB 0.040 42.008 42.059 -0.151 0.000 1.241 34 L HN 0.182 nan 8.230 nan 0.000 0.522 35 H N -1.524 117.405 119.070 -0.236 0.000 2.387 35 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 35 H C 1.991 177.185 175.328 -0.223 0.000 1.099 35 H CA 1.063 56.896 56.048 -0.358 0.000 1.315 35 H CB -0.337 28.946 29.762 -0.798 0.000 1.380 35 H HN 0.035 nan 8.280 nan 0.000 0.513 36 L N 0.832 121.978 121.223 -0.129 0.000 1.989 36 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 36 L C -0.292 176.548 176.870 -0.050 0.000 1.071 36 L CA 1.784 56.605 54.840 -0.033 0.000 0.749 36 L CB -2.129 39.908 42.059 -0.037 0.000 0.890 36 L HN 0.348 nan 8.230 nan 0.000 0.431 37 P HA -0.179 nan 4.420 nan 0.000 0.214 37 P C 2.055 179.331 177.300 -0.041 0.000 1.163 37 P CA 1.049 64.114 63.100 -0.058 0.000 0.883 37 P CB -0.043 31.612 31.700 -0.075 0.000 0.788 38 L N -0.844 120.345 121.223 -0.057 0.000 1.989 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 38 L C 2.281 179.154 176.870 0.005 0.000 1.071 38 L CA 1.833 56.652 54.840 -0.035 0.000 0.749 38 L CB -1.456 40.560 42.059 -0.071 0.000 0.890 38 L HN -0.144 nan 8.230 nan 0.000 0.431 39 L N -0.404 120.821 121.223 0.003 0.000 2.042 39 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 39 L C 2.238 179.135 176.870 0.045 0.000 1.076 39 L CA 1.969 56.837 54.840 0.047 0.000 0.749 39 L CB -0.835 41.250 42.059 0.044 0.000 0.893 39 L HN 0.452 nan 8.230 nan 0.000 0.432 40 N N -0.187 118.527 118.700 0.023 0.000 2.205 40 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 40 N C 1.776 177.301 175.510 0.025 0.000 1.015 40 N CA 0.966 54.029 53.050 0.021 0.000 0.862 40 N CB -0.115 38.377 38.487 0.008 0.000 0.986 40 N HN 0.204 nan 8.380 nan 0.000 0.429 41 L N 0.190 121.427 121.223 0.024 0.000 2.179 41 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 41 L C 1.741 178.639 176.870 0.047 0.000 1.096 41 L CA 1.387 56.244 54.840 0.028 0.000 0.779 41 L CB -0.096 41.974 42.059 0.020 0.000 0.922 41 L HN 0.123 nan 8.230 nan 0.000 0.443 42 M N -0.704 118.940 119.600 0.073 0.000 2.514 42 M HA 0.249 4.729 4.480 -0.000 0.000 0.258 42 M C 0.051 176.395 176.300 0.075 0.000 1.119 42 M CA 0.624 55.986 55.300 0.103 0.000 1.111 42 M CB -0.447 32.280 32.600 0.211 0.000 1.390 42 M HN 0.098 nan 8.290 nan 0.000 0.475 43 L N -0.147 121.114 121.223 0.062 0.000 2.431 43 L HA 0.341 4.680 4.340 -0.000 0.000 0.266 43 L C 0.432 177.323 176.870 0.035 0.000 0.978 43 L CA -0.724 54.145 54.840 0.048 0.000 0.822 43 L CB 2.274 44.372 42.059 0.064 0.000 1.310 43 L HN 0.089 nan 8.230 nan 0.000 0.409 44 T N -1.443 113.126 114.554 0.025 0.000 2.726 44 T HA 0.252 4.602 4.350 -0.000 0.000 0.294 44 T C -2.017 172.696 174.700 0.022 0.000 1.013 44 T CA -1.325 60.788 62.100 0.020 0.000 0.996 44 T CB 0.791 69.668 68.868 0.015 0.000 1.016 44 T HN 0.336 nan 8.240 nan 0.000 0.529 45 P HA -0.031 nan 4.420 nan 0.000 0.217 45 P C 1.080 178.391 177.300 0.018 0.000 1.150 45 P CA 0.873 63.984 63.100 0.018 0.000 0.832 45 P CB -0.018 31.691 31.700 0.014 0.000 0.787 46 D N -0.492 119.917 120.400 0.015 0.000 2.144 46 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 46 D C 1.828 178.137 176.300 0.016 0.000 0.984 46 D CA 1.072 55.080 54.000 0.014 0.000 0.834 46 D CB -0.341 40.465 40.800 0.010 0.000 0.955 46 D HN 0.324 nan 8.370 nan 0.000 0.465 47 E N 0.261 120.472 120.200 0.018 0.000 2.107 47 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 47 E C 2.202 178.820 176.600 0.030 0.000 0.982 47 E CA 0.506 56.919 56.400 0.021 0.000 0.809 47 E CB 0.140 29.852 29.700 0.021 0.000 0.756 47 E HN 0.236 nan 8.360 nan 0.000 0.459 48 R N 0.817 121.337 120.500 0.033 0.000 2.075 48 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 48 R C 2.343 178.663 176.300 0.033 0.000 1.126 48 R CA 1.156 57.279 56.100 0.039 0.000 0.963 48 R CB -0.285 30.039 30.300 0.039 0.000 0.858 48 R HN 0.217 nan 8.270 nan 0.000 0.435 49 E N 1.150 121.366 120.200 0.026 0.000 2.049 49 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 49 E C 2.036 178.650 176.600 0.022 0.000 1.007 49 E CA 1.438 57.852 56.400 0.023 0.000 0.809 49 E CB -0.080 29.631 29.700 0.018 0.000 0.749 49 E HN 0.355 nan 8.360 nan 0.000 0.450 50 A N 0.989 123.821 122.820 0.021 0.000 1.917 50 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 50 A C 2.240 179.839 177.584 0.024 0.000 1.182 50 A CA 1.563 53.612 52.037 0.019 0.000 0.633 50 A CB -0.753 18.256 19.000 0.015 0.000 0.819 50 A HN 0.323 nan 8.150 nan 0.000 0.448 51 L N -0.936 120.306 121.223 0.032 0.000 2.056 51 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 51 L C 2.865 179.758 176.870 0.038 0.000 1.078 51 L CA 1.000 55.864 54.840 0.041 0.000 0.749 51 L CB -0.810 41.283 42.059 0.057 0.000 0.901 51 L HN 0.487 nan 8.230 nan 0.000 0.433 52 G N -0.857 107.965 108.800 0.035 0.000 2.440 52 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 52 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 52 G C 1.598 176.513 174.900 0.025 0.000 1.154 52 G CA 1.375 46.494 45.100 0.031 0.000 0.767 52 G HN 0.265 nan 8.290 nan 0.000 0.552 53 T N 0.207 114.774 114.554 0.022 0.000 2.746 53 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 53 T C 2.519 177.229 174.700 0.017 0.000 1.039 53 T CA 1.092 63.202 62.100 0.018 0.000 1.142 53 T CB -0.099 68.778 68.868 0.015 0.000 0.866 53 T HN 0.238 nan 8.240 nan 0.000 0.444 54 R N 0.231 120.743 120.500 0.020 0.000 2.075 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 54 R C 2.493 178.805 176.300 0.020 0.000 1.126 54 R CA 0.829 56.940 56.100 0.019 0.000 0.963 54 R CB -0.589 29.724 30.300 0.022 0.000 0.858 54 R HN 0.212 nan 8.270 nan 0.000 0.435 55 V N 1.085 121.014 119.914 0.025 0.000 2.324 55 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 55 V C 2.461 178.566 176.094 0.018 0.000 1.060 55 V CA 2.029 64.343 62.300 0.024 0.000 1.042 55 V CB -0.556 31.283 31.823 0.028 0.000 0.650 55 V HN 0.346 nan 8.190 nan 0.000 0.450 56 R N -0.200 120.311 120.500 0.017 0.000 2.075 56 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 56 R C 2.264 178.571 176.300 0.012 0.000 1.126 56 R CA 1.486 57.594 56.100 0.014 0.000 0.963 56 R CB -0.158 30.151 30.300 0.013 0.000 0.858 56 R HN 0.358 nan 8.270 nan 0.000 0.435 57 I N 0.836 121.413 120.570 0.011 0.000 2.208 57 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 57 I C 2.375 178.498 176.117 0.009 0.000 1.097 57 I CA 1.103 62.409 61.300 0.009 0.000 1.363 57 I CB -1.067 36.938 38.000 0.009 0.000 1.051 57 I HN 0.083 nan 8.210 nan 0.000 0.413 58 V N 0.747 120.668 119.914 0.011 0.000 2.307 58 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 58 V C 2.459 178.558 176.094 0.009 0.000 1.045 58 V CA 1.590 63.896 62.300 0.010 0.000 1.024 58 V CB -0.607 31.224 31.823 0.013 0.000 0.651 58 V HN 0.381 nan 8.190 nan 0.000 0.449 59 E N -0.091 120.115 120.200 0.010 0.000 2.085 59 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 59 E C 2.222 178.826 176.600 0.007 0.000 0.994 59 E CA 1.682 58.087 56.400 0.008 0.000 0.801 59 E CB -0.128 29.577 29.700 0.009 0.000 0.743 59 E HN 0.683 nan 8.360 nan 0.000 0.453 60 E N 0.315 120.519 120.200 0.007 0.000 2.107 60 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 60 E C 2.149 178.752 176.600 0.005 0.000 0.982 60 E CA 0.546 56.949 56.400 0.006 0.000 0.809 60 E CB 0.011 29.714 29.700 0.006 0.000 0.756 60 E HN 0.232 nan 8.360 nan 0.000 0.459 61 L N 0.666 121.892 121.223 0.005 0.000 2.056 61 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 61 L C 2.383 179.255 176.870 0.004 0.000 1.078 61 L CA 0.890 55.732 54.840 0.004 0.000 0.749 61 L CB -0.237 41.825 42.059 0.004 0.000 0.901 61 L HN 0.179 nan 8.230 nan 0.000 0.433 62 L N -0.874 120.352 121.223 0.004 0.000 2.027 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 62 L C 2.773 179.645 176.870 0.004 0.000 1.074 62 L CA 1.249 56.092 54.840 0.004 0.000 0.745 62 L CB -0.436 41.626 42.059 0.005 0.000 0.898 62 L HN 0.168 nan 8.230 nan 0.000 0.433 63 R N -0.121 120.381 120.500 0.004 0.000 2.096 63 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 63 R C 2.360 178.662 176.300 0.003 0.000 1.127 63 R CA 1.185 57.287 56.100 0.004 0.000 0.968 63 R CB -0.653 29.650 30.300 0.004 0.000 0.861 63 R HN 0.434 nan 8.270 nan 0.000 0.440 64 G N 0.917 109.718 108.800 0.003 0.000 2.446 64 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.217 64 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.217 64 G C 1.271 176.172 174.900 0.002 0.000 1.168 64 G CA 1.007 46.109 45.100 0.003 0.000 0.771 64 G HN 0.472 nan 8.290 nan 0.000 0.551 65 E N -0.788 119.413 120.200 0.002 0.000 2.107 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 65 E C 2.425 179.027 176.600 0.002 0.000 0.982 65 E CA 0.657 57.058 56.400 0.002 0.000 0.809 65 E CB -0.208 29.494 29.700 0.002 0.000 0.756 65 E HN 0.209 nan 8.360 nan 0.000 0.459 66 M N 1.149 120.751 119.600 0.002 0.000 2.073 66 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 66 M C 2.547 178.848 176.300 0.002 0.000 1.070 66 M CA 2.034 57.336 55.300 0.002 0.000 1.103 66 M CB -1.122 31.479 32.600 0.002 0.000 1.321 66 M HN 0.236 nan 8.290 nan 0.000 0.405 67 S N -0.520 115.181 115.700 0.002 0.000 2.383 67 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 67 S C 1.765 176.366 174.600 0.002 0.000 1.026 67 S CA 1.032 59.233 58.200 0.002 0.000 0.981 67 S CB -0.062 63.139 63.200 0.002 0.000 0.818 67 S HN 0.483 nan 8.310 nan 0.000 0.472 68 Q N 0.971 120.772 119.800 0.002 0.000 2.167 68 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 68 Q C 2.288 178.288 176.000 0.001 0.000 0.970 68 Q CA 0.971 56.775 55.803 0.001 0.000 0.855 68 Q CB -0.511 28.227 28.738 0.001 0.000 0.911 68 Q HN 0.599 nan 8.270 nan 0.000 0.438 69 R N 0.847 121.348 120.500 0.001 0.000 2.073 69 R HA -0.108 4.231 4.340 -0.000 0.000 0.229 69 R C 1.672 177.973 176.300 0.001 0.000 1.120 69 R CA 1.226 57.327 56.100 0.001 0.000 0.967 69 R CB 0.156 30.457 30.300 0.001 0.000 0.862 69 R HN 0.262 nan 8.270 nan 0.000 0.436 70 E N 0.395 120.596 120.200 0.002 0.000 2.110 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 70 E C 2.036 178.637 176.600 0.002 0.000 0.988 70 E CA 1.063 57.464 56.400 0.002 0.000 0.804 70 E CB -0.019 29.682 29.700 0.002 0.000 0.745 70 E HN 0.266 nan 8.360 nan 0.000 0.458 71 L N 1.029 122.253 121.223 0.001 0.000 2.027 71 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 71 L C 2.523 179.393 176.870 0.001 0.000 1.074 71 L CA 1.308 56.149 54.840 0.001 0.000 0.745 71 L CB -0.179 41.880 42.059 0.001 0.000 0.898 71 L HN 0.004 nan 8.230 nan 0.000 0.433 72 K N -0.294 120.106 120.400 0.001 0.000 2.097 72 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 72 K C 1.783 178.384 176.600 0.001 0.000 1.049 72 K CA 1.573 57.861 56.287 0.001 0.000 0.933 72 K CB -0.000 32.500 32.500 0.001 0.000 0.717 72 K HN 0.298 nan 8.250 nan 0.000 0.442 73 N N 1.104 119.805 118.700 0.001 0.000 2.244 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 73 N C 1.573 177.084 175.510 0.002 0.000 1.016 73 N CA 1.011 54.062 53.050 0.002 0.000 0.866 73 N CB -0.132 38.356 38.487 0.002 0.000 0.980 73 N HN 0.295 nan 8.380 nan 0.000 0.430 74 E N 1.123 121.324 120.200 0.002 0.000 2.047 74 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 74 E C 1.982 178.583 176.600 0.002 0.000 0.987 74 E CA 0.500 56.901 56.400 0.002 0.000 0.799 74 E CB -0.377 29.324 29.700 0.002 0.000 0.752 74 E HN 0.300 nan 8.360 nan 0.000 0.449 75 L N -0.354 120.870 121.223 0.001 0.000 1.989 75 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 75 L C 2.249 179.120 176.870 0.001 0.000 1.071 75 L CA 2.104 56.944 54.840 0.001 0.000 0.749 75 L CB -0.891 41.169 42.059 0.001 0.000 0.890 75 L HN 0.343 nan 8.230 nan 0.000 0.431 76 G N -0.841 107.960 108.800 0.001 0.000 2.491 76 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 76 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 76 G C 1.584 176.485 174.900 0.002 0.000 1.180 76 G CA 0.907 46.008 45.100 0.002 0.000 0.774 76 G HN 0.616 nan 8.290 nan 0.000 0.562 77 A N 0.646 123.467 122.820 0.002 0.000 1.930 77 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 77 A C 2.696 180.282 177.584 0.003 0.000 1.175 77 A CA 1.951 53.989 52.037 0.003 0.000 0.627 77 A CB -0.937 18.064 19.000 0.003 0.000 0.815 77 A HN 0.554 nan 8.150 nan 0.000 0.443 78 G N 0.075 108.876 108.800 0.002 0.000 2.418 78 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 78 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 78 G C 1.526 176.427 174.900 0.002 0.000 1.158 78 G CA 1.147 46.248 45.100 0.002 0.000 0.771 78 G HN 0.465 nan 8.290 nan 0.000 0.545 79 I N 1.175 121.746 120.570 0.002 0.000 2.286 79 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 79 I C 3.278 179.396 176.117 0.002 0.000 1.104 79 I CA 0.835 62.136 61.300 0.002 0.000 1.397 79 I CB -0.209 37.791 38.000 0.001 0.000 1.072 79 I HN 0.245 nan 8.210 nan 0.000 0.417 80 A N 0.278 123.099 122.820 0.003 0.000 1.978 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 80 A C 2.335 179.921 177.584 0.004 0.000 1.170 80 A CA 2.387 54.426 52.037 0.003 0.000 0.636 80 A CB -0.970 18.032 19.000 0.003 0.000 0.810 80 A HN 0.379 nan 8.150 nan 0.000 0.448 81 T N 0.078 114.634 114.554 0.004 0.000 2.857 81 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 81 T C 1.771 176.474 174.700 0.005 0.000 1.048 81 T CA 1.279 63.382 62.100 0.005 0.000 1.139 81 T CB -0.336 68.535 68.868 0.005 0.000 0.874 81 T HN 0.448 nan 8.240 nan 0.000 0.455 82 I N 1.086 121.659 120.570 0.004 0.000 2.179 82 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 82 I C 2.729 178.848 176.117 0.004 0.000 1.088 82 I CA 1.166 62.468 61.300 0.003 0.000 1.357 82 I CB -0.734 37.267 38.000 0.002 0.000 1.051 82 I HN 0.226 nan 8.210 nan 0.000 0.409 83 T N 0.351 114.908 114.554 0.004 0.000 2.684 83 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 83 T C 2.003 176.706 174.700 0.005 0.000 1.036 83 T CA 1.740 63.842 62.100 0.004 0.000 1.148 83 T CB -0.325 68.545 68.868 0.003 0.000 0.863 83 T HN 0.331 nan 8.240 nan 0.000 0.436 84 R N 0.626 121.130 120.500 0.006 0.000 2.115 84 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 84 R C 2.598 178.903 176.300 0.009 0.000 1.111 84 R CA 1.511 57.615 56.100 0.007 0.000 0.976 84 R CB -0.625 29.680 30.300 0.007 0.000 0.870 84 R HN 0.408 nan 8.270 nan 0.000 0.445 85 G N -0.460 108.345 108.800 0.009 0.000 2.408 85 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 85 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 85 G C 1.416 176.322 174.900 0.010 0.000 1.150 85 G CA 0.695 45.801 45.100 0.010 0.000 0.776 85 G HN 0.388 nan 8.290 nan 0.000 0.542 86 S N 0.813 116.517 115.700 0.008 0.000 2.353 86 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 86 S C 2.407 177.012 174.600 0.009 0.000 1.035 86 S CA 1.701 59.906 58.200 0.007 0.000 1.025 86 S CB -0.319 62.884 63.200 0.005 0.000 0.902 86 S HN 0.426 nan 8.310 nan 0.000 0.440 87 N N 1.170 119.876 118.700 0.008 0.000 2.142 87 N HA 0.004 4.744 4.740 -0.000 0.000 0.186 87 N C 1.923 177.440 175.510 0.012 0.000 1.023 87 N CA 1.358 54.414 53.050 0.009 0.000 0.852 87 N CB -0.849 37.642 38.487 0.008 0.000 0.998 87 N HN 0.341 nan 8.380 nan 0.000 0.424 88 S N 1.380 117.088 115.700 0.013 0.000 2.399 88 S HA 0.008 4.477 4.470 -0.000 0.000 0.231 88 S C 2.126 176.739 174.600 0.021 0.000 1.022 88 S CA 0.543 58.753 58.200 0.017 0.000 0.983 88 S CB -0.241 62.970 63.200 0.018 0.000 0.803 88 S HN 0.246 nan 8.310 nan 0.000 0.480 89 L N 0.931 122.166 121.223 0.019 0.000 2.083 89 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 89 L C 2.344 179.226 176.870 0.020 0.000 1.083 89 L CA 1.222 56.075 54.840 0.022 0.000 0.752 89 L CB -0.316 41.753 42.059 0.016 0.000 0.899 89 L HN 0.255 nan 8.230 nan 0.000 0.433 90 K N -0.352 120.058 120.400 0.016 0.000 2.155 90 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 90 K C 2.051 178.661 176.600 0.016 0.000 1.052 90 K CA 1.117 57.413 56.287 0.014 0.000 0.948 90 K CB -0.118 32.389 32.500 0.011 0.000 0.728 90 K HN 0.260 nan 8.250 nan 0.000 0.448 91 A N 1.490 124.320 122.820 0.016 0.000 2.072 91 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 91 A C 1.069 178.666 177.584 0.020 0.000 1.156 91 A CA 0.334 52.381 52.037 0.016 0.000 0.701 91 A CB -0.215 18.793 19.000 0.014 0.000 0.816 91 A HN 0.270 nan 8.150 nan 0.000 0.458 92 A N 1.004 123.841 122.820 0.027 0.000 2.587 92 A HA 0.401 4.721 4.320 -0.000 0.000 0.235 92 A C -2.224 175.380 177.584 0.034 0.000 1.044 92 A CA -0.566 51.492 52.037 0.036 0.000 0.754 92 A CB -0.612 18.420 19.000 0.053 0.000 0.968 92 A HN 0.288 nan 8.150 nan 0.000 0.509 93 P HA 0.133 nan 4.420 nan 0.000 0.268 93 P C 1.163 178.489 177.300 0.043 0.000 1.205 93 P CA -0.457 62.661 63.100 0.029 0.000 0.771 93 P CB 0.711 32.422 31.700 0.019 0.000 0.858 94 V N 3.022 122.958 119.914 0.037 0.000 2.313 94 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 94 V C 1.948 178.081 176.094 0.063 0.000 1.070 94 V CA 2.071 64.397 62.300 0.043 0.000 1.057 94 V CB -0.943 30.899 31.823 0.031 0.000 0.653 94 V HN 0.677 nan 8.190 nan 0.000 0.450 95 E N -0.494 119.740 120.200 0.058 0.000 2.051 95 E HA -0.257 4.092 4.350 -0.000 0.000 0.192 95 E C 2.155 178.835 176.600 0.134 0.000 0.991 95 E CA 1.476 57.919 56.400 0.073 0.000 0.799 95 E CB -0.323 29.394 29.700 0.028 0.000 0.748 95 E HN 0.484 nan 8.360 nan 0.000 0.449 96 L N 1.464 122.758 121.223 0.118 0.000 2.017 96 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 96 L C 2.252 179.269 176.870 0.245 0.000 1.073 96 L CA 1.639 56.605 54.840 0.209 0.000 0.745 96 L CB -0.189 41.950 42.059 0.133 0.000 0.894 96 L HN -0.076 nan 8.230 nan 0.000 0.432 97 R N -0.181 120.402 120.500 0.138 0.000 2.083 97 R HA -0.177 4.162 4.340 -0.000 0.000 0.237 97 R C 2.210 178.559 176.300 0.082 0.000 1.137 97 R CA 2.029 58.185 56.100 0.093 0.000 0.951 97 R CB -0.856 29.479 30.300 0.058 0.000 0.851 97 R HN 0.626 nan 8.270 nan 0.000 0.434 98 Q N -1.250 118.609 119.800 0.099 0.000 2.046 98 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 98 Q C 1.966 178.030 176.000 0.106 0.000 0.975 98 Q CA 1.484 57.336 55.803 0.082 0.000 0.836 98 Q CB -0.383 28.404 28.738 0.082 0.000 0.896 98 Q HN 0.390 nan 8.270 nan 0.000 0.428 99 W N 1.667 122.967 121.300 0.000 0.000 2.321 99 W HA -0.219 4.441 4.660 -0.000 0.000 0.306 99 W C 1.506 178.025 176.519 0.000 0.000 1.217 99 W CA 1.382 58.727 57.345 0.000 0.000 1.257 99 W CB -0.261 29.199 29.460 0.000 0.000 1.145 99 W HN 0.032 nan 8.180 nan 0.000 0.509 100 L N 0.183 121.336 121.223 -0.116 0.000 1.988 100 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 100 L C 2.617 179.322 176.870 -0.274 0.000 1.071 100 L CA 2.083 56.715 54.840 -0.347 0.000 0.744 100 L CB -1.186 40.824 42.059 -0.082 0.000 0.893 100 L HN 0.022 nan 8.230 nan 0.000 0.433 101 E N 0.273 120.398 120.200 -0.125 0.000 2.108 101 E HA -0.306 4.044 4.350 -0.000 0.000 0.203 101 E C 1.989 178.512 176.600 -0.129 0.000 1.022 101 E CA 1.951 58.292 56.400 -0.097 0.000 0.823 101 E CB 0.051 29.726 29.700 -0.041 0.000 0.744 101 E HN 0.471 nan 8.360 nan 0.000 0.456 102 E N -0.534 119.575 120.200 -0.152 0.000 2.106 102 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 102 E C 2.063 178.532 176.600 -0.218 0.000 0.984 102 E CA 1.210 57.523 56.400 -0.146 0.000 0.806 102 E CB 0.187 29.837 29.700 -0.084 0.000 0.750 102 E HN 0.199 nan 8.360 nan 0.000 0.458 103 V N 1.768 121.444 119.914 -0.396 0.000 3.141 103 V HA -0.148 3.972 4.120 -0.000 0.000 0.265 103 V C 2.051 177.999 176.094 -0.242 0.000 1.126 103 V CA 0.834 62.910 62.300 -0.373 0.000 1.141 103 V CB -0.333 31.119 31.823 -0.618 0.000 0.743 103 V HN 0.285 nan 8.190 nan 0.000 0.492 104 L N -0.687 120.413 121.223 -0.206 0.000 2.049 104 L HA 0.116 4.455 4.340 -0.000 0.000 0.203 104 L C 1.217 178.030 176.870 -0.095 0.000 1.074 104 L CA 1.182 55.942 54.840 -0.132 0.000 0.749 104 L CB 0.114 42.107 42.059 -0.111 0.000 0.907 104 L HN 0.238 nan 8.230 nan 0.000 0.439 105 L N 0.000 121.170 121.223 -0.088 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 105 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502