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 3od8_1_D DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAGG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.588 174.600 -0.020 0.000 1.055 5 S CA 0.000 58.200 58.200 0.000 0.000 1.107 5 S CB 0.000 63.207 63.200 0.011 0.000 0.593 6 D N 1.640 122.026 120.400 -0.023 0.000 2.336 6 D HA 0.132 4.772 4.640 -0.000 0.000 0.229 6 D C 0.239 176.503 176.300 -0.060 0.000 1.061 6 D CA 0.512 54.487 54.000 -0.041 0.000 0.875 6 D CB 0.184 40.964 40.800 -0.033 0.000 0.904 6 D HN 0.303 nan 8.370 nan 0.000 0.525 7 K N 0.140 120.510 120.400 -0.050 0.000 2.319 7 K HA 0.022 4.342 4.320 -0.000 0.000 0.265 7 K C 0.972 177.481 176.600 -0.151 0.000 1.000 7 K CA -0.423 55.824 56.287 -0.066 0.000 0.943 7 K CB 1.087 33.579 32.500 -0.013 0.000 0.950 7 K HN -0.069 nan 8.250 nan 0.000 0.485 8 L N 2.660 123.720 121.223 -0.272 0.000 2.270 8 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 8 L C -0.407 176.039 176.870 -0.706 0.000 1.104 8 L CA 1.425 55.925 54.840 -0.566 0.000 0.804 8 L CB 0.002 41.539 42.059 -0.869 0.000 0.937 8 L HN 0.482 nan 8.230 nan 0.000 0.450 9 Y N -1.140 119.120 120.300 -0.067 0.000 2.570 9 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 9 Y C 0.074 175.922 175.900 -0.086 0.000 1.014 9 Y CA -1.173 56.870 58.100 -0.095 0.000 1.063 9 Y CB 1.206 39.608 38.460 -0.098 0.000 1.272 9 Y HN -0.178 nan 8.280 nan 0.000 0.477 10 R N 0.833 121.367 120.500 0.057 0.000 2.673 10 R HA 0.828 5.168 4.340 -0.000 0.000 0.281 10 R C -2.395 173.985 176.300 0.132 0.000 0.991 10 R CA -0.782 55.357 56.100 0.066 0.000 0.896 10 R CB 2.176 32.491 30.300 0.024 0.000 1.201 10 R HN 0.635 nan 8.270 nan 0.000 0.457 11 V N 3.886 123.891 119.914 0.152 0.000 2.789 11 V HA 0.716 4.836 4.120 -0.000 0.000 0.311 11 V C -1.589 174.535 176.094 0.049 0.000 1.073 11 V CA -0.033 62.347 62.300 0.134 0.000 0.921 11 V CB 1.849 33.715 31.823 0.073 0.000 1.009 11 V HN 1.039 nan 8.190 nan 0.000 0.426 12 E N 4.348 124.516 120.200 -0.054 0.000 2.417 12 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 12 E C -2.117 174.276 176.600 -0.345 0.000 1.112 12 E CA -0.936 55.338 56.400 -0.211 0.000 0.863 12 E CB 0.896 30.583 29.700 -0.023 0.000 1.346 12 E HN 0.460 nan 8.360 nan 0.000 0.443 13 Y N 0.948 121.223 120.300 -0.042 0.000 2.359 13 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 13 Y C 0.874 176.698 175.900 -0.127 0.000 1.058 13 Y CA 0.003 58.061 58.100 -0.070 0.000 1.244 13 Y CB 1.127 39.558 38.460 -0.048 0.000 1.187 13 Y HN 0.658 nan 8.280 nan 0.000 0.510 14 A N 4.175 126.969 122.820 -0.042 0.000 2.565 14 A HA 0.003 4.323 4.320 -0.000 0.000 0.237 14 A C 1.102 178.612 177.584 -0.123 0.000 1.053 14 A CA -0.100 51.814 52.037 -0.204 0.000 0.755 14 A CB 0.186 19.066 19.000 -0.200 0.000 0.980 14 A HN 0.974 nan 8.150 nan 0.000 0.506 15 K N 0.842 121.143 120.400 -0.165 0.000 2.305 15 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 15 K C 0.726 177.283 176.600 -0.070 0.000 1.047 15 K CA 1.108 57.346 56.287 -0.082 0.000 0.976 15 K CB 0.010 32.474 32.500 -0.060 0.000 0.765 15 K HN 0.868 nan 8.250 nan 0.000 0.474 16 S N -2.203 113.437 115.700 -0.100 0.000 2.794 16 S HA 0.459 4.929 4.470 -0.000 0.000 0.299 16 S C 0.502 175.054 174.600 -0.080 0.000 1.179 16 S CA -0.690 57.468 58.200 -0.069 0.000 0.838 16 S CB 1.522 64.689 63.200 -0.055 0.000 1.206 16 S HN 0.034 nan 8.310 nan 0.000 0.523 17 G N -0.595 108.175 108.800 -0.050 0.000 3.434 17 G HA2 0.226 4.186 3.960 -0.000 0.000 0.258 17 G HA3 0.226 4.186 3.960 -0.000 0.000 0.258 17 G C 0.823 175.702 174.900 -0.034 0.000 1.128 17 G CA -0.428 44.648 45.100 -0.039 0.000 0.792 17 G HN 0.629 nan 8.290 nan 0.000 0.539 18 R N -0.003 120.470 120.500 -0.044 0.000 2.189 18 R HA 0.278 4.618 4.340 -0.000 0.000 0.203 18 R C 1.428 177.714 176.300 -0.023 0.000 1.012 18 R CA 0.308 56.394 56.100 -0.024 0.000 1.015 18 R CB 0.234 30.525 30.300 -0.015 0.000 0.938 18 R HN 0.267 nan 8.270 nan 0.000 0.472 19 A N 1.733 124.518 122.820 -0.059 0.000 2.511 19 A HA 0.162 4.482 4.320 -0.000 0.000 0.242 19 A C 0.201 177.767 177.584 -0.031 0.000 1.069 19 A CA -0.031 51.986 52.037 -0.034 0.000 0.763 19 A CB 0.261 19.179 19.000 -0.136 0.000 1.001 19 A HN 0.301 nan 8.150 nan 0.000 0.498 20 S N 1.481 117.185 115.700 0.007 0.000 2.509 20 S HA 0.408 4.878 4.470 -0.000 0.000 0.297 20 S C 0.003 174.581 174.600 -0.037 0.000 1.118 20 S CA -0.698 57.497 58.200 -0.010 0.000 1.074 20 S CB 0.935 64.144 63.200 0.017 0.000 1.038 20 S HN 1.153 nan 8.310 nan 0.000 0.498 21 C N 4.528 123.780 119.300 -0.081 0.000 2.633 21 C HA 0.247 4.707 4.460 -0.000 0.000 0.415 21 C C 1.511 176.449 174.990 -0.087 0.000 1.393 21 C CA -0.289 58.669 59.018 -0.101 0.000 1.700 21 C CB -0.815 26.917 27.740 -0.014 0.000 2.541 21 C HN 0.934 nan 8.230 nan 0.000 0.603 22 K N 4.246 124.457 120.400 -0.315 0.000 2.525 22 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 22 K C 1.638 178.231 176.600 -0.011 0.000 1.029 22 K CA 0.639 56.764 56.287 -0.269 0.000 1.029 22 K CB -0.058 32.149 32.500 -0.488 0.000 0.814 22 K HN 0.786 nan 8.250 nan 0.000 0.503 23 K N 0.377 120.878 120.400 0.167 0.000 2.161 23 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 23 K C 2.016 178.701 176.600 0.142 0.000 1.035 23 K CA 1.036 57.454 56.287 0.220 0.000 0.970 23 K CB 0.075 32.749 32.500 0.291 0.000 0.866 23 K HN 0.214 nan 8.250 nan 0.000 0.461 24 C N 0.563 119.970 119.300 0.179 0.000 2.673 24 C HA 0.341 4.801 4.460 -0.000 0.000 0.264 24 C C 1.508 176.570 174.990 0.120 0.000 1.304 24 C CA 0.322 59.428 59.018 0.147 0.000 1.727 24 C CB -0.252 27.594 27.740 0.176 0.000 1.932 24 C HN 0.730 nan 8.230 nan 0.000 0.563 25 S N -0.705 115.060 115.700 0.108 0.000 2.524 25 S HA -0.216 4.254 4.470 -0.000 0.000 0.254 25 S C -0.255 174.404 174.600 0.100 0.000 1.258 25 S CA 1.478 59.724 58.200 0.077 0.000 1.448 25 S CB -2.197 61.037 63.200 0.056 0.000 1.806 25 S HN 0.806 nan 8.310 nan 0.000 0.630 26 E N 2.852 123.155 120.200 0.172 0.000 2.392 26 E HA 0.501 4.851 4.350 -0.000 0.000 0.259 26 E C 0.796 177.512 176.600 0.194 0.000 1.108 26 E CA 0.498 57.014 56.400 0.194 0.000 0.916 26 E CB 1.170 31.008 29.700 0.230 0.000 0.989 26 E HN 0.754 nan 8.360 nan 0.000 0.432 27 S N 0.848 116.630 115.700 0.137 0.000 2.579 27 S HA 0.282 4.751 4.470 -0.000 0.000 0.275 27 S C 0.489 175.159 174.600 0.116 0.000 1.345 27 S CA -0.575 57.671 58.200 0.077 0.000 1.031 27 S CB 0.298 63.530 63.200 0.053 0.000 0.892 27 S HN 0.385 nan 8.310 nan 0.000 0.529 28 I N 2.804 123.358 120.570 -0.027 0.000 2.306 28 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 28 I C -2.355 173.763 176.117 0.001 0.000 1.036 28 I CA -2.499 58.767 61.300 -0.057 0.000 1.221 28 I CB 1.169 39.028 38.000 -0.235 0.000 1.385 28 I HN 0.421 nan 8.210 nan 0.000 0.472 29 P HA -0.007 nan 4.420 nan 0.000 0.266 29 P C -0.310 176.994 177.300 0.006 0.000 1.195 29 P CA -0.307 62.818 63.100 0.042 0.000 0.768 29 P CB 0.510 32.250 31.700 0.066 0.000 0.838 30 K N 2.668 123.062 120.400 -0.011 0.000 2.527 30 K HA -0.124 4.196 4.320 -0.000 0.000 0.278 30 K C 0.266 176.863 176.600 -0.006 0.000 0.981 30 K CA 0.744 57.017 56.287 -0.024 0.000 1.009 30 K CB -0.098 32.389 32.500 -0.022 0.000 0.895 30 K HN 0.526 nan 8.250 nan 0.000 0.493 31 D N 0.044 120.445 120.400 0.002 0.000 2.837 31 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 31 D C -0.086 176.268 176.300 0.090 0.000 1.033 31 D CA 1.662 55.678 54.000 0.027 0.000 1.021 31 D CB -1.250 39.529 40.800 -0.035 0.000 1.101 31 D HN 0.663 nan 8.370 nan 0.000 0.431 32 S N 0.057 115.810 115.700 0.088 0.000 2.593 32 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 32 S C 0.227 174.944 174.600 0.195 0.000 1.334 32 S CA -0.900 57.385 58.200 0.142 0.000 1.015 32 S CB 1.957 65.232 63.200 0.125 0.000 0.912 32 S HN 0.247 nan 8.310 nan 0.000 0.541 33 L N 2.845 124.202 121.223 0.223 0.000 2.462 33 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 33 L C 0.446 177.405 176.870 0.148 0.000 1.166 33 L CA 0.497 55.412 54.840 0.125 0.000 0.880 33 L CB -0.150 41.949 42.059 0.066 0.000 1.142 33 L HN 0.970 nan 8.230 nan 0.000 0.473 40 Q N 2.035 121.743 119.800 -0.154 0.000 2.297 40 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 40 Q C 0.419 176.279 176.000 -0.234 0.000 1.006 40 Q CA 0.650 56.350 55.803 -0.172 0.000 0.896 40 Q CB 1.548 30.205 28.738 -0.134 0.000 1.186 40 Q HN 1.063 nan 8.270 nan 0.000 0.392 41 S N 4.697 120.170 115.700 -0.379 0.000 2.565 41 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 41 S C -1.978 172.367 174.600 -0.424 0.000 1.326 41 S CA -1.044 56.817 58.200 -0.564 0.000 1.045 41 S CB 0.533 62.890 63.200 -1.405 0.000 0.918 41 S HN 0.387 nan 8.310 nan 0.000 0.505 45 D N 0.804 121.330 120.400 0.211 0.000 2.517 45 D HA 0.560 5.200 4.640 -0.000 0.000 0.220 45 D C 0.063 176.456 176.300 0.156 0.000 1.158 45 D CA 0.924 54.979 54.000 0.091 0.000 0.992 45 D CB 0.227 41.069 40.800 0.070 0.000 1.058 45 D HN 1.100 nan 8.370 nan 0.000 0.516 46 G N 1.558 110.411 108.800 0.088 0.000 2.356 46 G HA2 0.303 4.263 3.960 -0.000 0.000 0.294 46 G HA3 0.303 4.263 3.960 -0.000 0.000 0.294 46 G C -1.417 173.492 174.900 0.016 0.000 1.423 46 G CA -1.014 44.175 45.100 0.148 0.000 0.806 46 G HN 0.174 nan 8.290 nan 0.000 0.527 47 K N 0.080 120.506 120.400 0.044 0.000 2.182 47 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 47 K C -0.081 176.509 176.600 -0.016 0.000 0.957 47 K CA -0.873 55.382 56.287 -0.054 0.000 0.842 47 K CB 2.685 35.133 32.500 -0.086 0.000 1.099 47 K HN 0.738 nan 8.250 nan 0.000 0.438 48 V N -0.000 119.851 119.914 -0.104 0.000 2.439 48 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 48 V C -2.539 173.344 176.094 -0.352 0.000 1.039 48 V CA -2.410 59.812 62.300 -0.131 0.000 0.913 48 V CB 0.638 32.394 31.823 -0.111 0.000 0.983 48 V HN 0.586 nan 8.190 nan 0.000 0.460 49 P HA 0.334 nan 4.420 nan 0.000 0.281 49 P C -0.899 176.006 177.300 -0.658 0.000 1.252 49 P CA 0.101 62.800 63.100 -0.668 0.000 0.778 49 P CB 0.277 31.347 31.700 -1.050 0.000 0.895 50 H N 2.418 121.254 119.070 -0.390 0.000 2.690 50 H HA 0.167 4.723 4.556 -0.000 0.000 0.289 50 H C -0.292 174.838 175.328 -0.329 0.000 1.089 50 H CA -0.228 55.656 56.048 -0.274 0.000 1.299 50 H CB 0.013 29.725 29.762 -0.083 0.000 1.405 50 H HN 0.462 nan 8.280 nan 0.000 0.463 51 W N 3.260 124.511 121.300 -0.081 0.000 2.313 51 W HA 0.333 4.993 4.660 -0.000 0.000 0.328 51 W C -0.352 175.984 176.519 -0.306 0.000 1.197 51 W CA -0.373 56.929 57.345 -0.070 0.000 1.235 51 W CB 0.779 30.206 29.460 -0.054 0.000 1.158 51 W HN 0.464 nan 8.180 nan 0.000 0.578 52 Y N -0.218 120.329 120.300 0.411 0.000 2.524 52 Y HA 0.252 4.802 4.550 -0.000 0.000 0.347 52 Y C 0.017 176.043 175.900 0.210 0.000 1.005 52 Y CA -1.548 56.709 58.100 0.261 0.000 1.025 52 Y CB 1.163 39.818 38.460 0.324 0.000 1.275 52 Y HN 0.319 nan 8.280 nan 0.000 0.460 53 H N 1.409 120.708 119.070 0.381 0.000 3.016 53 H HA -0.092 4.464 4.556 -0.000 0.000 0.345 53 H C 0.669 176.221 175.328 0.373 0.000 1.066 53 H CA 0.638 56.875 56.048 0.315 0.000 1.390 53 H CB 0.532 30.441 29.762 0.246 0.000 1.344 53 H HN 0.750 nan 8.280 nan 0.000 0.605 54 F N 2.025 122.191 119.950 0.360 0.000 2.063 54 F HA -0.330 4.197 4.527 0.000 0.000 0.298 54 F C 2.542 178.603 175.800 0.436 0.000 1.109 54 F CA 2.064 60.258 58.000 0.324 0.000 1.212 54 F CB -0.627 38.526 39.000 0.254 0.000 0.973 54 F HN 0.572 nan 8.300 nan 0.000 0.480 55 S N -0.608 115.297 115.700 0.341 0.000 2.383 55 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 55 S C 2.223 176.946 174.600 0.206 0.000 1.026 55 S CA 1.516 59.851 58.200 0.224 0.000 0.981 55 S CB -1.407 61.934 63.200 0.235 0.000 0.818 55 S HN 0.523 nan 8.310 nan 0.000 0.472 56 C N 0.821 120.275 119.300 0.258 0.000 2.419 56 C HA 0.108 4.568 4.460 -0.000 0.000 0.281 56 C C 2.228 177.262 174.990 0.073 0.000 1.336 56 C CA 0.552 59.704 59.018 0.224 0.000 1.770 56 C CB -2.066 25.900 27.740 0.376 0.000 1.929 56 C HN 0.752 nan 8.230 nan 0.000 0.509 57 F N 0.514 120.366 119.950 -0.162 0.000 2.161 57 F HA -0.172 4.355 4.527 0.000 0.000 0.300 57 F C 1.877 177.287 175.800 -0.650 0.000 1.089 57 F CA 1.702 59.342 58.000 -0.600 0.000 1.282 57 F CB -0.349 38.258 39.000 -0.656 0.000 1.010 57 F HN 0.320 nan 8.300 nan 0.000 0.485 58 W N 0.683 121.895 121.300 -0.147 0.000 2.584 58 W HA 0.063 4.723 4.660 -0.000 0.000 0.264 58 W C 2.133 178.510 176.519 -0.237 0.000 1.264 58 W CA 0.551 57.777 57.345 -0.199 0.000 1.306 58 W CB -0.310 29.062 29.460 -0.146 0.000 1.110 58 W HN -0.148 nan 8.180 nan 0.000 0.606 59 K N 0.177 120.556 120.400 -0.034 0.000 2.365 59 K HA -0.033 4.287 4.320 -0.000 0.000 0.197 59 K C 1.585 178.094 176.600 -0.152 0.000 1.042 59 K CA 1.098 57.354 56.287 -0.051 0.000 0.987 59 K CB -0.005 32.498 32.500 0.005 0.000 0.779 59 K HN 0.152 nan 8.250 nan 0.000 0.484 60 V N -3.279 116.447 119.914 -0.312 0.000 3.649 60 V HA 0.351 4.470 4.120 -0.000 0.000 0.275 60 V C 0.941 176.750 176.094 -0.475 0.000 1.281 60 V CA 0.465 62.547 62.300 -0.365 0.000 1.143 60 V CB -0.132 31.442 31.823 -0.414 0.000 0.892 60 V HN 0.340 nan 8.190 nan 0.000 0.441 61 G N -0.133 108.391 108.800 -0.459 0.000 2.148 61 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 61 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 61 G C -0.088 174.534 174.900 -0.462 0.000 0.993 61 G CA 0.060 44.935 45.100 -0.375 0.000 0.661 61 G HN 0.675 nan 8.290 nan 0.000 0.518 62 H N 0.498 119.204 119.070 -0.608 0.000 2.629 62 H HA 0.682 5.238 4.556 -0.000 0.000 0.357 62 H C 0.103 175.079 175.328 -0.587 0.000 1.121 62 H CA 0.821 56.411 56.048 -0.763 0.000 1.406 62 H CB 1.697 30.460 29.762 -1.664 0.000 1.456 62 H HN 0.225 nan 8.280 nan 0.000 0.579 63 S N 2.079 117.654 115.700 -0.208 0.000 2.546 63 S HA 0.633 5.103 4.470 -0.000 0.000 0.274 63 S C -0.830 173.732 174.600 -0.063 0.000 1.121 63 S CA -0.674 57.504 58.200 -0.038 0.000 0.887 63 S CB 0.960 64.195 63.200 0.060 0.000 1.094 63 S HN 0.491 nan 8.310 nan 0.000 0.474 64 I N 3.549 124.168 120.570 0.083 0.000 2.569 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 64 I C 0.668 176.817 176.117 0.053 0.000 1.088 64 I CA -0.571 60.740 61.300 0.019 0.000 1.047 64 I CB 2.275 40.233 38.000 -0.069 0.000 1.237 64 I HN 0.683 nan 8.210 nan 0.000 0.421 65 R N 2.567 122.998 120.500 -0.114 0.000 2.121 65 R HA 0.217 4.557 4.340 -0.000 0.000 0.206 65 R C -0.104 175.902 176.300 -0.489 0.000 1.094 65 R CA 0.414 56.286 56.100 -0.380 0.000 1.055 65 R CB 0.330 30.237 30.300 -0.655 0.000 0.964 65 R HN 0.485 nan 8.270 nan 0.000 0.473 66 H N 0.499 119.568 119.070 -0.002 0.000 2.736 66 H HA 0.224 4.780 4.556 -0.000 0.000 0.271 66 H C -2.156 173.093 175.328 -0.131 0.000 1.184 66 H CA -2.402 53.608 56.048 -0.064 0.000 1.378 66 H CB 1.447 31.183 29.762 -0.043 0.000 1.428 66 H HN -0.008 nan 8.280 nan 0.000 0.500 67 P HA -0.190 nan 4.420 nan 0.000 0.215 67 P C 1.311 178.261 177.300 -0.585 0.000 1.157 67 P CA 1.292 64.162 63.100 -0.384 0.000 0.868 67 P CB 0.437 31.761 31.700 -0.626 0.000 0.788 68 D N -0.272 119.688 120.400 -0.734 0.000 2.149 68 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 68 D C 1.869 178.087 176.300 -0.136 0.000 1.001 68 D CA 1.701 55.413 54.000 -0.480 0.000 0.849 68 D CB -0.876 39.790 40.800 -0.224 0.000 0.939 68 D HN 0.236 nan 8.370 nan 0.000 0.449 69 V N -1.141 118.728 119.914 -0.075 0.000 3.431 69 V HA 0.085 4.205 4.120 -0.000 0.000 0.253 69 V C 1.633 177.751 176.094 0.039 0.000 1.184 69 V CA 0.558 62.859 62.300 0.002 0.000 1.104 69 V CB 0.203 32.027 31.823 0.001 0.000 0.799 69 V HN -0.061 nan 8.190 nan 0.000 0.462 70 E N 0.456 120.691 120.200 0.058 0.000 2.307 70 E HA 0.207 4.557 4.350 -0.000 0.000 0.195 70 E C 0.137 176.833 176.600 0.160 0.000 0.975 70 E CA 0.385 56.860 56.400 0.126 0.000 0.878 70 E CB 1.048 30.867 29.700 0.199 0.000 0.845 70 E HN 0.521 nan 8.360 nan 0.000 0.488 71 V N 2.779 122.760 119.914 0.111 0.000 2.328 71 V HA 0.096 4.216 4.120 -0.000 0.000 0.278 71 V C -0.320 175.860 176.094 0.143 0.000 1.021 71 V CA -0.926 61.462 62.300 0.146 0.000 0.838 71 V CB 1.265 33.158 31.823 0.117 0.000 0.999 71 V HN 0.032 nan 8.190 nan 0.000 0.447 72 D N 3.959 124.427 120.400 0.114 0.000 2.458 72 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 72 D C 1.215 177.586 176.300 0.118 0.000 1.146 72 D CA 1.792 55.852 54.000 0.100 0.000 0.877 72 D CB 1.151 41.988 40.800 0.062 0.000 1.176 72 D HN 0.934 nan 8.370 nan 0.000 0.461 73 G N 3.329 112.199 108.800 0.117 0.000 2.175 73 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.244 73 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.244 73 G C 0.858 175.809 174.900 0.084 0.000 0.982 73 G CA 0.319 45.471 45.100 0.087 0.000 0.641 73 G HN 0.545 nan 8.290 nan 0.000 0.527 74 F N 2.945 122.900 119.950 0.009 0.000 2.102 74 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 74 F C 2.681 178.481 175.800 0.001 0.000 1.105 74 F CA 2.699 60.696 58.000 -0.005 0.000 1.239 74 F CB -0.237 38.769 39.000 0.009 0.000 0.991 74 F HN 0.422 nan 8.300 nan 0.000 0.474 75 S N -0.845 114.912 115.700 0.094 0.000 2.507 75 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 75 S C 1.375 175.959 174.600 -0.027 0.000 0.988 75 S CA 1.110 59.325 58.200 0.025 0.000 0.944 75 S CB -0.477 62.815 63.200 0.154 0.000 0.762 75 S HN 0.519 nan 8.310 nan 0.000 0.526 76 E N 0.657 120.838 120.200 -0.032 0.000 2.479 76 E HA 0.360 4.710 4.350 -0.000 0.000 0.193 76 E C 0.116 176.709 176.600 -0.010 0.000 1.049 76 E CA -0.145 56.256 56.400 0.002 0.000 0.870 76 E CB 0.007 29.724 29.700 0.027 0.000 0.944 76 E HN 0.557 nan 8.360 nan 0.000 0.492 77 L N 1.372 122.515 121.223 -0.133 0.000 2.464 77 L HA 0.225 4.565 4.340 -0.000 0.000 0.264 77 L C 0.717 177.603 176.870 0.026 0.000 1.199 77 L CA -0.415 54.355 54.840 -0.115 0.000 0.818 77 L CB 0.550 42.404 42.059 -0.342 0.000 1.102 77 L HN -0.015 nan 8.230 nan 0.000 0.473 78 R N 0.877 121.490 120.500 0.189 0.000 2.679 78 R HA -0.123 4.217 4.340 -0.000 0.000 0.268 78 R C 0.983 177.352 176.300 0.114 0.000 1.044 78 R CA -0.009 56.185 56.100 0.156 0.000 1.105 78 R CB 0.467 30.850 30.300 0.138 0.000 0.989 78 R HN 0.738 nan 8.270 nan 0.000 0.447 79 W N 3.156 124.429 121.300 -0.046 0.000 2.302 79 W HA -0.366 4.294 4.660 0.000 0.000 0.320 79 W C 1.331 177.819 176.519 -0.052 0.000 1.241 79 W CA 2.143 59.455 57.345 -0.056 0.000 1.264 79 W CB -0.214 29.229 29.460 -0.029 0.000 1.154 79 W HN 0.712 nan 8.180 nan 0.000 0.483 80 D N 0.457 120.930 120.400 0.122 0.000 2.303 80 D HA -0.273 4.366 4.640 -0.000 0.000 0.190 80 D C 1.561 177.805 176.300 -0.094 0.000 1.011 80 D CA 2.592 56.602 54.000 0.017 0.000 0.860 80 D CB -0.677 40.155 40.800 0.052 0.000 0.961 80 D HN 0.108 nan 8.370 nan 0.000 0.453 81 D N -0.610 119.736 120.400 -0.090 0.000 2.234 81 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 81 D C 2.187 178.336 176.300 -0.252 0.000 0.962 81 D CA 0.357 54.259 54.000 -0.163 0.000 0.855 81 D CB -0.159 40.590 40.800 -0.085 0.000 0.951 81 D HN 0.508 nan 8.370 nan 0.000 0.500 82 Q N 0.480 120.066 119.800 -0.357 0.000 2.084 82 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 82 Q C 2.117 177.993 176.000 -0.207 0.000 0.978 82 Q CA 1.059 56.554 55.803 -0.513 0.000 0.844 82 Q CB -0.102 28.162 28.738 -0.790 0.000 0.898 82 Q HN 0.406 nan 8.270 nan 0.000 0.426 83 Q N 0.594 120.214 119.800 -0.301 0.000 2.119 83 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 83 Q C 2.012 177.953 176.000 -0.099 0.000 0.972 83 Q CA 1.023 56.703 55.803 -0.205 0.000 0.847 83 Q CB -0.045 28.559 28.738 -0.223 0.000 0.903 83 Q HN 0.195 nan 8.270 nan 0.000 0.433 84 K N 0.508 120.835 120.400 -0.122 0.000 2.002 84 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 84 K C 2.010 178.590 176.600 -0.033 0.000 1.048 84 K CA 1.244 57.461 56.287 -0.117 0.000 0.930 84 K CB -0.021 32.334 32.500 -0.242 0.000 0.714 84 K HN 0.028 nan 8.250 nan 0.000 0.438 85 V N 1.887 121.802 119.914 0.001 0.000 2.332 85 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 85 V C 2.474 178.693 176.094 0.209 0.000 1.055 85 V CA 2.092 64.550 62.300 0.264 0.000 1.038 85 V CB -0.462 31.594 31.823 0.388 0.000 0.651 85 V HN 0.420 nan 8.190 nan 0.000 0.450 86 K N -0.492 119.993 120.400 0.142 0.000 2.097 86 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 86 K C 2.341 178.931 176.600 -0.017 0.000 1.050 86 K CA 1.037 57.352 56.287 0.046 0.000 0.938 86 K CB -0.027 32.497 32.500 0.039 0.000 0.718 86 K HN 0.221 nan 8.250 nan 0.000 0.442 87 K N 0.168 120.551 120.400 -0.029 0.000 2.025 87 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 87 K C 2.114 178.634 176.600 -0.133 0.000 1.049 87 K CA 1.680 57.928 56.287 -0.065 0.000 0.933 87 K CB -0.563 31.905 32.500 -0.053 0.000 0.714 87 K HN 0.178 nan 8.250 nan 0.000 0.438 88 T N 1.478 115.937 114.554 -0.158 0.000 2.788 88 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 88 T C 1.908 176.172 174.700 -0.728 0.000 1.044 88 T CA 1.394 63.240 62.100 -0.423 0.000 1.139 88 T CB -0.185 68.446 68.868 -0.394 0.000 0.867 88 T HN 0.319 nan 8.240 nan 0.000 0.454 89 A N 1.826 124.372 122.820 -0.457 0.000 1.877 89 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 89 A C 2.184 179.657 177.584 -0.186 0.000 1.186 89 A CA 1.635 53.508 52.037 -0.274 0.000 0.620 89 A CB -0.568 18.457 19.000 0.041 0.000 0.822 89 A HN 0.574 nan 8.150 nan 0.000 0.443 90 E N -0.207 119.909 120.200 -0.141 0.000 2.204 90 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 90 E C 1.942 178.474 176.600 -0.112 0.000 0.990 90 E CA 0.738 57.079 56.400 -0.098 0.000 0.821 90 E CB -0.260 29.400 29.700 -0.066 0.000 0.750 90 E HN 0.609 nan 8.360 nan 0.000 0.477 91 A N 0.567 123.287 122.820 -0.167 0.000 2.239 91 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 91 A C 1.932 179.430 177.584 -0.144 0.000 1.171 91 A CA 0.871 52.817 52.037 -0.152 0.000 0.768 91 A CB -0.737 18.154 19.000 -0.182 0.000 0.790 91 A HN 0.355 nan 8.150 nan 0.000 0.478 92 G N -2.518 106.196 108.800 -0.144 0.000 2.205 92 G HA2 0.115 4.075 3.960 -0.000 0.000 0.269 92 G HA3 0.115 4.075 3.960 -0.000 0.000 0.269 92 G C 1.030 175.880 174.900 -0.084 0.000 0.977 92 G CA 0.967 46.027 45.100 -0.067 0.000 0.652 92 G HN 2.180 nan 8.290 nan 0.000 0.539 93 G N 0.000 108.626 108.800 -0.290 0.000 5.446 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 93 G CA 0.000 44.906 45.100 -0.323 0.000 0.502 93 G HN 0.000 nan 8.290 nan 0.000 0.925