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_H DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAG 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 0.000 174.587 174.600 -0.022 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 D N 1.650 122.036 120.400 -0.023 0.000 2.369 6 D HA 0.185 4.825 4.640 -0.000 0.000 0.211 6 D C -0.003 176.263 176.300 -0.056 0.000 1.077 6 D CA 0.154 54.131 54.000 -0.039 0.000 0.842 6 D CB 0.418 41.200 40.800 -0.029 0.000 0.947 6 D HN 0.411 nan 8.370 nan 0.000 0.509 7 K N 0.709 121.082 120.400 -0.045 0.000 2.319 7 K HA 0.054 4.374 4.320 -0.000 0.000 0.265 7 K C 0.901 177.419 176.600 -0.137 0.000 1.000 7 K CA -0.447 55.809 56.287 -0.052 0.000 0.943 7 K CB 1.394 33.894 32.500 0.001 0.000 0.950 7 K HN -0.127 nan 8.250 nan 0.000 0.485 8 L N 2.187 123.269 121.223 -0.234 0.000 2.418 8 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 8 L C -0.438 175.964 176.870 -0.780 0.000 1.125 8 L CA 1.256 55.763 54.840 -0.556 0.000 0.835 8 L CB -0.187 41.416 42.059 -0.760 0.000 0.953 8 L HN 0.497 nan 8.230 nan 0.000 0.454 9 Y N -1.336 118.914 120.300 -0.084 0.000 2.605 9 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 9 Y C -0.066 175.764 175.900 -0.116 0.000 1.036 9 Y CA -1.258 56.766 58.100 -0.126 0.000 1.065 9 Y CB 1.153 39.531 38.460 -0.137 0.000 1.288 9 Y HN -0.178 nan 8.280 nan 0.000 0.481 10 R N 0.610 121.125 120.500 0.024 0.000 2.584 10 R HA 0.788 5.128 4.340 -0.000 0.000 0.276 10 R C -2.576 173.768 176.300 0.072 0.000 1.046 10 R CA -0.692 55.422 56.100 0.023 0.000 0.906 10 R CB 1.966 32.237 30.300 -0.048 0.000 1.215 10 R HN 0.637 nan 8.270 nan 0.000 0.449 11 V N 4.382 124.359 119.914 0.105 0.000 2.709 11 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 11 V C -1.540 174.564 176.094 0.016 0.000 1.062 11 V CA 0.121 62.471 62.300 0.083 0.000 0.901 11 V CB 1.670 33.517 31.823 0.039 0.000 1.003 11 V HN 1.024 nan 8.190 nan 0.000 0.425 12 E N 4.597 124.746 120.200 -0.085 0.000 2.417 12 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 12 E C -2.152 174.215 176.600 -0.389 0.000 1.112 12 E CA -0.864 55.393 56.400 -0.238 0.000 0.863 12 E CB 0.978 30.656 29.700 -0.037 0.000 1.346 12 E HN 0.481 nan 8.360 nan 0.000 0.443 13 Y N 0.960 121.234 120.300 -0.042 0.000 2.393 13 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 13 Y C 0.890 176.715 175.900 -0.125 0.000 1.029 13 Y CA 0.159 58.218 58.100 -0.069 0.000 1.239 13 Y CB 1.163 39.593 38.460 -0.050 0.000 1.170 13 Y HN 0.629 nan 8.280 nan 0.000 0.515 14 A N 4.431 127.220 122.820 -0.051 0.000 2.580 14 A HA -0.040 4.280 4.320 -0.000 0.000 0.244 14 A C 1.233 178.739 177.584 -0.131 0.000 1.045 14 A CA -0.037 51.875 52.037 -0.208 0.000 0.761 14 A CB 0.130 19.011 19.000 -0.199 0.000 0.962 14 A HN 0.978 nan 8.150 nan 0.000 0.512 15 K N 1.128 121.421 120.400 -0.178 0.000 2.228 15 K HA -0.011 4.308 4.320 -0.000 0.000 0.202 15 K C 0.963 177.514 176.600 -0.081 0.000 1.051 15 K CA 1.308 57.539 56.287 -0.094 0.000 0.960 15 K CB -0.047 32.408 32.500 -0.075 0.000 0.743 15 K HN 0.884 nan 8.250 nan 0.000 0.458 16 S N -2.209 113.421 115.700 -0.116 0.000 2.806 16 S HA 0.459 4.929 4.470 -0.000 0.000 0.306 16 S C 0.590 175.135 174.600 -0.092 0.000 1.167 16 S CA -0.612 57.539 58.200 -0.081 0.000 0.847 16 S CB 1.634 64.795 63.200 -0.064 0.000 1.216 16 S HN 0.051 nan 8.310 nan 0.000 0.532 17 G N -0.565 108.200 108.800 -0.058 0.000 3.337 17 G HA2 0.213 4.173 3.960 -0.000 0.000 0.246 17 G HA3 0.213 4.173 3.960 -0.000 0.000 0.246 17 G C 0.908 175.783 174.900 -0.041 0.000 1.131 17 G CA -0.418 44.655 45.100 -0.046 0.000 0.773 17 G HN 0.637 nan 8.290 nan 0.000 0.544 18 R N 0.046 120.515 120.500 -0.051 0.000 2.189 18 R HA 0.281 4.621 4.340 -0.000 0.000 0.203 18 R C 1.418 177.700 176.300 -0.030 0.000 1.012 18 R CA 0.299 56.382 56.100 -0.029 0.000 1.015 18 R CB 0.215 30.505 30.300 -0.018 0.000 0.938 18 R HN 0.263 nan 8.270 nan 0.000 0.472 19 A N 1.351 124.129 122.820 -0.071 0.000 2.511 19 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 19 A C -0.085 177.482 177.584 -0.030 0.000 1.069 19 A CA 0.256 52.268 52.037 -0.042 0.000 0.763 19 A CB 0.428 19.339 19.000 -0.149 0.000 1.001 19 A HN 0.097 nan 8.150 nan 0.000 0.498 20 S N 0.778 116.488 115.700 0.017 0.000 2.457 20 S HA 0.292 4.762 4.470 -0.000 0.000 0.289 20 S C 0.108 174.694 174.600 -0.022 0.000 1.163 20 S CA -0.428 57.775 58.200 0.004 0.000 1.078 20 S CB 0.771 63.983 63.200 0.022 0.000 0.987 20 S HN 0.918 nan 8.310 nan 0.000 0.482 21 C N 4.525 123.792 119.300 -0.054 0.000 2.648 21 C HA 0.268 4.728 4.460 -0.000 0.000 0.415 21 C C 1.514 176.455 174.990 -0.082 0.000 1.366 21 C CA -0.206 58.766 59.018 -0.075 0.000 1.756 21 C CB -0.608 27.147 27.740 0.025 0.000 2.549 21 C HN 0.908 nan 8.230 nan 0.000 0.597 22 K N 3.047 123.253 120.400 -0.324 0.000 2.486 22 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 22 K C 1.730 178.278 176.600 -0.087 0.000 1.033 22 K CA 0.920 57.007 56.287 -0.333 0.000 1.004 22 K CB -0.049 32.044 32.500 -0.679 0.000 0.798 22 K HN 0.817 nan 8.250 nan 0.000 0.495 23 K N -0.490 119.969 120.400 0.098 0.000 2.161 23 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 23 K C 1.778 178.455 176.600 0.128 0.000 1.035 23 K CA 1.297 57.703 56.287 0.199 0.000 0.970 23 K CB -0.510 32.180 32.500 0.317 0.000 0.866 23 K HN 0.165 nan 8.250 nan 0.000 0.461 24 C N 0.374 119.771 119.300 0.163 0.000 2.912 24 C HA 0.460 4.920 4.460 -0.000 0.000 0.274 24 C C 1.470 176.527 174.990 0.111 0.000 1.248 24 C CA 0.308 59.406 59.018 0.134 0.000 1.694 24 C CB -0.313 27.520 27.740 0.155 0.000 2.024 24 C HN 0.778 nan 8.230 nan 0.000 0.605 25 S N -0.621 115.142 115.700 0.104 0.000 2.524 25 S HA -0.215 4.255 4.470 -0.000 0.000 0.254 25 S C -0.256 174.402 174.600 0.096 0.000 1.258 25 S CA 1.408 59.652 58.200 0.073 0.000 1.448 25 S CB -2.197 61.033 63.200 0.051 0.000 1.806 25 S HN 0.797 nan 8.310 nan 0.000 0.630 26 E N 2.802 123.100 120.200 0.162 0.000 2.392 26 E HA 0.507 4.857 4.350 -0.000 0.000 0.259 26 E C 0.750 177.467 176.600 0.195 0.000 1.108 26 E CA 0.529 57.038 56.400 0.182 0.000 0.916 26 E CB 1.182 31.000 29.700 0.196 0.000 0.989 26 E HN 0.759 nan 8.360 nan 0.000 0.432 27 S N 0.765 116.547 115.700 0.138 0.000 2.601 27 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 27 S C 0.429 175.081 174.600 0.088 0.000 1.305 27 S CA -0.717 57.524 58.200 0.068 0.000 1.022 27 S CB 0.430 63.657 63.200 0.045 0.000 0.940 27 S HN 0.380 nan 8.310 nan 0.000 0.525 28 I N 2.704 123.238 120.570 -0.060 0.000 2.307 28 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 28 I C -2.370 173.733 176.117 -0.024 0.000 1.021 28 I CA -2.549 58.687 61.300 -0.107 0.000 1.224 28 I CB 1.150 38.986 38.000 -0.273 0.000 1.376 28 I HN 0.425 nan 8.210 nan 0.000 0.470 29 P HA -0.019 nan 4.420 nan 0.000 0.265 29 P C -0.365 176.936 177.300 0.002 0.000 1.193 29 P CA -0.297 62.826 63.100 0.038 0.000 0.765 29 P CB 0.473 32.215 31.700 0.071 0.000 0.823 30 K N 2.978 123.369 120.400 -0.015 0.000 2.527 30 K HA -0.118 4.202 4.320 -0.000 0.000 0.278 30 K C 0.282 176.880 176.600 -0.004 0.000 0.981 30 K CA 0.600 56.870 56.287 -0.028 0.000 1.009 30 K CB -0.162 32.322 32.500 -0.027 0.000 0.895 30 K HN 0.494 nan 8.250 nan 0.000 0.493 31 D N 0.277 120.681 120.400 0.007 0.000 2.837 31 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 31 D C -0.219 176.153 176.300 0.119 0.000 1.033 31 D CA 1.686 55.713 54.000 0.045 0.000 1.021 31 D CB -1.315 39.473 40.800 -0.020 0.000 1.101 31 D HN 0.670 nan 8.370 nan 0.000 0.431 32 S N -0.025 115.734 115.700 0.100 0.000 2.614 32 S HA 0.416 4.886 4.470 -0.000 0.000 0.265 32 S C 0.182 174.890 174.600 0.180 0.000 1.303 32 S CA -0.934 57.354 58.200 0.147 0.000 1.000 32 S CB 2.087 65.363 63.200 0.127 0.000 0.935 32 S HN 0.221 nan 8.310 nan 0.000 0.551 33 L N 2.516 123.851 121.223 0.187 0.000 2.418 33 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 33 L C 0.362 177.315 176.870 0.139 0.000 1.135 33 L CA 0.477 55.363 54.840 0.076 0.000 0.870 33 L CB -0.314 41.744 42.059 -0.002 0.000 1.154 33 L HN 0.980 nan 8.230 nan 0.000 0.462 40 Q N 2.346 122.048 119.800 -0.163 0.000 2.255 40 Q HA 0.347 4.687 4.340 -0.000 0.000 0.280 40 Q C 0.262 176.120 176.000 -0.235 0.000 1.068 40 Q CA 0.939 56.635 55.803 -0.178 0.000 0.911 40 Q CB 1.134 29.791 28.738 -0.136 0.000 1.157 40 Q HN 0.939 nan 8.270 nan 0.000 0.380 41 S N 5.751 121.224 115.700 -0.379 0.000 2.545 41 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 41 S C -2.181 172.174 174.600 -0.409 0.000 1.299 41 S CA -1.322 56.558 58.200 -0.533 0.000 1.048 41 S CB 0.371 62.819 63.200 -1.253 0.000 0.938 41 S HN 0.633 nan 8.310 nan 0.000 0.496 45 D N 1.025 121.587 120.400 0.270 0.000 2.564 45 D HA 0.516 5.156 4.640 -0.000 0.000 0.226 45 D C -0.154 176.272 176.300 0.210 0.000 1.149 45 D CA 0.532 54.609 54.000 0.129 0.000 0.994 45 D CB 0.453 41.306 40.800 0.089 0.000 1.029 45 D HN 1.053 nan 8.370 nan 0.000 0.517 46 G N 1.662 110.553 108.800 0.152 0.000 2.559 46 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 46 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 46 G C -1.352 173.563 174.900 0.023 0.000 1.424 46 G CA -0.752 44.478 45.100 0.216 0.000 0.786 46 G HN 0.171 nan 8.290 nan 0.000 0.485 47 K N -0.514 119.913 120.400 0.045 0.000 2.203 47 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 47 K C -0.920 175.658 176.600 -0.038 0.000 0.944 47 K CA -0.767 55.483 56.287 -0.063 0.000 0.829 47 K CB 2.760 35.207 32.500 -0.088 0.000 1.125 47 K HN 0.221 nan 8.250 nan 0.000 0.430 48 V N 3.907 123.733 119.914 -0.148 0.000 2.417 48 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 48 V C -2.396 173.461 176.094 -0.394 0.000 1.024 48 V CA -2.056 60.137 62.300 -0.179 0.000 0.861 48 V CB 1.489 33.204 31.823 -0.180 0.000 0.985 48 V HN 0.657 nan 8.190 nan 0.000 0.436 49 P HA 0.367 nan 4.420 nan 0.000 0.292 49 P C -0.946 175.942 177.300 -0.686 0.000 1.287 49 P CA -0.385 62.291 63.100 -0.706 0.000 0.800 49 P CB 0.415 31.490 31.700 -1.041 0.000 0.945 50 H N 2.540 121.387 119.070 -0.372 0.000 2.741 50 H HA 0.158 4.714 4.556 -0.000 0.000 0.282 50 H C -0.355 174.806 175.328 -0.277 0.000 1.122 50 H CA -0.301 55.595 56.048 -0.253 0.000 1.293 50 H CB 0.060 29.765 29.762 -0.095 0.000 1.415 50 H HN 0.452 nan 8.280 nan 0.000 0.472 51 W N 3.173 124.455 121.300 -0.030 0.000 2.316 51 W HA 0.333 4.993 4.660 -0.000 0.000 0.321 51 W C -0.266 176.133 176.519 -0.199 0.000 1.203 51 W CA -0.365 56.971 57.345 -0.015 0.000 1.214 51 W CB 0.745 30.183 29.460 -0.036 0.000 1.169 51 W HN 0.471 nan 8.180 nan 0.000 0.561 52 Y N -0.350 120.174 120.300 0.372 0.000 2.576 52 Y HA 0.289 4.839 4.550 -0.000 0.000 0.346 52 Y C 0.052 176.054 175.900 0.171 0.000 1.018 52 Y CA -1.648 56.592 58.100 0.233 0.000 1.050 52 Y CB 1.158 39.792 38.460 0.289 0.000 1.280 52 Y HN 0.295 nan 8.280 nan 0.000 0.474 53 H N 0.807 120.100 119.070 0.371 0.000 2.929 53 H HA -0.049 4.507 4.556 -0.000 0.000 0.358 53 H C 0.626 176.165 175.328 0.351 0.000 1.111 53 H CA 0.486 56.717 56.048 0.305 0.000 1.409 53 H CB 0.489 30.396 29.762 0.242 0.000 1.373 53 H HN 0.727 nan 8.280 nan 0.000 0.610 54 F N 1.808 121.963 119.950 0.343 0.000 2.063 54 F HA -0.332 4.195 4.527 -0.000 0.000 0.298 54 F C 2.502 178.573 175.800 0.451 0.000 1.109 54 F CA 2.083 60.274 58.000 0.318 0.000 1.212 54 F CB -0.618 38.540 39.000 0.264 0.000 0.973 54 F HN 0.585 nan 8.300 nan 0.000 0.480 55 S N -0.587 115.289 115.700 0.293 0.000 2.383 55 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 55 S C 2.193 176.928 174.600 0.225 0.000 1.026 55 S CA 1.417 59.746 58.200 0.216 0.000 0.981 55 S CB -1.509 61.829 63.200 0.230 0.000 0.818 55 S HN 0.519 nan 8.310 nan 0.000 0.472 56 C N 0.794 120.244 119.300 0.250 0.000 2.435 56 C HA 0.132 4.592 4.460 -0.000 0.000 0.279 56 C C 2.253 177.282 174.990 0.064 0.000 1.321 56 C CA 0.507 59.661 59.018 0.227 0.000 1.752 56 C CB -2.035 25.941 27.740 0.392 0.000 1.959 56 C HN 0.731 nan 8.230 nan 0.000 0.500 57 F N 0.732 120.544 119.950 -0.230 0.000 2.154 57 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 57 F C 1.790 177.143 175.800 -0.745 0.000 1.087 57 F CA 1.830 59.374 58.000 -0.760 0.000 1.274 57 F CB -0.294 38.161 39.000 -0.909 0.000 1.009 57 F HN 0.349 nan 8.300 nan 0.000 0.485 58 W N 0.467 121.623 121.300 -0.241 0.000 2.863 58 W HA 0.143 4.803 4.660 -0.000 0.000 0.258 58 W C 1.879 178.243 176.519 -0.259 0.000 1.298 58 W CA 0.182 57.365 57.345 -0.270 0.000 1.451 58 W CB -0.371 28.994 29.460 -0.160 0.000 1.107 58 W HN -0.170 nan 8.180 nan 0.000 0.641 59 K N 0.547 120.921 120.400 -0.044 0.000 2.487 59 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 59 K C 1.373 177.894 176.600 -0.131 0.000 1.027 59 K CA 0.861 57.121 56.287 -0.045 0.000 1.054 59 K CB 0.099 32.605 32.500 0.010 0.000 0.824 59 K HN 0.184 nan 8.250 nan 0.000 0.510 60 V N -3.771 115.973 119.914 -0.283 0.000 3.483 60 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 60 V C 0.857 176.689 176.094 -0.435 0.000 1.389 60 V CA 0.207 62.312 62.300 -0.325 0.000 1.101 60 V CB 0.043 31.657 31.823 -0.348 0.000 0.971 60 V HN 0.304 nan 8.190 nan 0.000 0.434 61 G N 0.187 108.757 108.800 -0.384 0.000 2.144 61 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 61 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 61 G C -0.087 174.608 174.900 -0.342 0.000 0.988 61 G CA 0.132 45.051 45.100 -0.302 0.000 0.659 61 G HN 0.681 nan 8.290 nan 0.000 0.522 62 H N 0.561 119.374 119.070 -0.428 0.000 2.683 62 H HA 0.640 5.196 4.556 -0.000 0.000 0.339 62 H C 0.024 175.160 175.328 -0.320 0.000 1.081 62 H CA 0.730 56.467 56.048 -0.519 0.000 1.432 62 H CB 1.687 30.695 29.762 -1.257 0.000 1.462 62 H HN 0.192 nan 8.280 nan 0.000 0.557 63 S N 3.288 118.982 115.700 -0.011 0.000 2.557 63 S HA 0.600 5.070 4.470 -0.000 0.000 0.291 63 S C -0.601 174.014 174.600 0.025 0.000 1.116 63 S CA -0.712 57.525 58.200 0.063 0.000 0.992 63 S CB 0.463 63.693 63.200 0.049 0.000 1.028 63 S HN 0.483 nan 8.310 nan 0.000 0.484 64 I N 4.458 125.089 120.570 0.101 0.000 2.499 64 I HA 0.473 4.642 4.170 -0.000 0.000 0.288 64 I C 0.468 176.582 176.117 -0.006 0.000 1.048 64 I CA -0.725 60.579 61.300 0.006 0.000 1.062 64 I CB 2.205 40.183 38.000 -0.037 0.000 1.238 64 I HN 0.559 nan 8.210 nan 0.000 0.426 65 R N 2.237 122.688 120.500 -0.082 0.000 2.075 65 R HA 0.180 4.520 4.340 -0.000 0.000 0.220 65 R C 0.115 176.114 176.300 -0.503 0.000 1.118 65 R CA 0.952 56.877 56.100 -0.292 0.000 0.986 65 R CB 0.158 30.262 30.300 -0.327 0.000 0.884 65 R HN 0.466 nan 8.270 nan 0.000 0.439 66 H N -0.335 118.714 119.070 -0.035 0.000 2.675 66 H HA 0.241 4.797 4.556 -0.000 0.000 0.258 66 H C -2.094 173.137 175.328 -0.162 0.000 1.271 66 H CA -2.173 53.822 56.048 -0.088 0.000 1.462 66 H CB 1.580 31.303 29.762 -0.065 0.000 1.467 66 H HN -0.051 nan 8.280 nan 0.000 0.501 67 P HA -0.203 nan 4.420 nan 0.000 0.214 67 P C 0.944 177.806 177.300 -0.730 0.000 1.163 67 P CA 1.622 64.490 63.100 -0.386 0.000 0.889 67 P CB 0.371 31.808 31.700 -0.437 0.000 0.790 68 D N -0.609 119.199 120.400 -0.986 0.000 2.172 68 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 68 D C 1.767 177.928 176.300 -0.232 0.000 0.999 68 D CA 1.394 54.944 54.000 -0.751 0.000 0.856 68 D CB -1.073 39.532 40.800 -0.325 0.000 0.934 68 D HN 0.226 nan 8.370 nan 0.000 0.453 69 V N -1.247 118.584 119.914 -0.138 0.000 3.431 69 V HA 0.106 4.226 4.120 -0.000 0.000 0.253 69 V C 1.472 177.572 176.094 0.009 0.000 1.184 69 V CA 0.611 62.889 62.300 -0.037 0.000 1.104 69 V CB 0.062 31.865 31.823 -0.033 0.000 0.799 69 V HN 0.051 nan 8.190 nan 0.000 0.462 70 E N 0.688 120.902 120.200 0.023 0.000 2.340 70 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 70 E C 0.170 176.864 176.600 0.156 0.000 0.996 70 E CA 0.405 56.873 56.400 0.114 0.000 0.869 70 E CB 0.820 30.626 29.700 0.177 0.000 0.835 70 E HN 0.534 nan 8.360 nan 0.000 0.493 71 V N 2.738 122.701 119.914 0.082 0.000 2.313 71 V HA 0.099 4.218 4.120 -0.000 0.000 0.278 71 V C -0.463 175.709 176.094 0.130 0.000 1.017 71 V CA -0.963 61.409 62.300 0.120 0.000 0.823 71 V CB 1.153 33.026 31.823 0.083 0.000 1.010 71 V HN 0.026 nan 8.190 nan 0.000 0.443 72 D N 3.999 124.462 120.400 0.105 0.000 2.458 72 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 72 D C 1.251 177.619 176.300 0.112 0.000 1.146 72 D CA 1.915 55.971 54.000 0.093 0.000 0.877 72 D CB 1.017 41.850 40.800 0.055 0.000 1.176 72 D HN 0.922 nan 8.370 nan 0.000 0.461 73 G N 3.058 111.928 108.800 0.116 0.000 2.175 73 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.244 73 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.244 73 G C 0.823 175.780 174.900 0.095 0.000 0.982 73 G CA 0.312 45.466 45.100 0.090 0.000 0.641 73 G HN 0.558 nan 8.290 nan 0.000 0.527 74 F N 2.973 122.928 119.950 0.008 0.000 2.095 74 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 74 F C 2.665 178.470 175.800 0.009 0.000 1.104 74 F CA 2.745 60.745 58.000 0.000 0.000 1.232 74 F CB -0.246 38.763 39.000 0.016 0.000 0.987 74 F HN 0.410 nan 8.300 nan 0.000 0.475 75 S N -0.910 114.863 115.700 0.121 0.000 2.555 75 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 75 S C 1.277 175.864 174.600 -0.022 0.000 0.978 75 S CA 0.958 59.173 58.200 0.025 0.000 0.934 75 S CB -0.412 62.888 63.200 0.167 0.000 0.766 75 S HN 0.492 nan 8.310 nan 0.000 0.533 76 E N 0.775 120.964 120.200 -0.018 0.000 2.479 76 E HA 0.365 4.715 4.350 -0.000 0.000 0.193 76 E C 0.107 176.714 176.600 0.011 0.000 1.049 76 E CA -0.154 56.253 56.400 0.012 0.000 0.870 76 E CB -0.026 29.698 29.700 0.040 0.000 0.944 76 E HN 0.549 nan 8.360 nan 0.000 0.492 77 L N 1.331 122.500 121.223 -0.091 0.000 2.452 77 L HA 0.202 4.542 4.340 -0.000 0.000 0.267 77 L C 0.675 177.561 176.870 0.027 0.000 1.188 77 L CA -0.366 54.437 54.840 -0.062 0.000 0.821 77 L CB 0.477 42.371 42.059 -0.275 0.000 1.102 77 L HN -0.042 nan 8.230 nan 0.000 0.470 78 R N 0.504 121.099 120.500 0.160 0.000 2.698 78 R HA -0.156 4.184 4.340 -0.000 0.000 0.266 78 R C 0.523 176.869 176.300 0.078 0.000 1.026 78 R CA 0.182 56.353 56.100 0.119 0.000 1.102 78 R CB 0.273 30.639 30.300 0.110 0.000 0.978 78 R HN 0.596 nan 8.270 nan 0.000 0.436 79 W N 2.712 123.982 121.300 -0.050 0.000 2.321 79 W HA -0.255 4.405 4.660 0.000 0.000 0.306 79 W C 1.273 177.756 176.519 -0.060 0.000 1.217 79 W CA 1.867 59.174 57.345 -0.064 0.000 1.257 79 W CB -0.064 29.375 29.460 -0.036 0.000 1.145 79 W HN 0.649 nan 8.180 nan 0.000 0.509 80 D N -0.014 120.456 120.400 0.116 0.000 2.116 80 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 80 D C 1.628 177.837 176.300 -0.151 0.000 0.998 80 D CA 2.007 56.006 54.000 -0.002 0.000 0.836 80 D CB -0.577 40.250 40.800 0.045 0.000 0.951 80 D HN 0.183 nan 8.370 nan 0.000 0.449 81 D N 0.085 120.403 120.400 -0.136 0.000 2.224 81 D HA -0.071 4.568 4.640 -0.000 0.000 0.205 81 D C 2.070 178.199 176.300 -0.285 0.000 0.965 81 D CA 0.391 54.267 54.000 -0.206 0.000 0.852 81 D CB -0.186 40.536 40.800 -0.130 0.000 0.947 81 D HN 0.356 nan 8.370 nan 0.000 0.494 82 Q N 0.058 119.622 119.800 -0.392 0.000 2.084 82 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 82 Q C 1.973 177.779 176.000 -0.323 0.000 0.978 82 Q CA 0.967 56.438 55.803 -0.553 0.000 0.844 82 Q CB 0.119 28.395 28.738 -0.770 0.000 0.898 82 Q HN 0.194 nan 8.270 nan 0.000 0.426 83 Q N 0.420 119.941 119.800 -0.463 0.000 2.172 83 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 83 Q C 1.696 177.593 176.000 -0.172 0.000 0.964 83 Q CA 0.976 56.555 55.803 -0.373 0.000 0.855 83 Q CB -0.184 28.225 28.738 -0.547 0.000 0.918 83 Q HN 0.276 nan 8.270 nan 0.000 0.444 84 K N 0.553 120.855 120.400 -0.163 0.000 2.002 84 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 84 K C 2.014 178.642 176.600 0.046 0.000 1.048 84 K CA 1.209 57.440 56.287 -0.094 0.000 0.930 84 K CB 0.076 32.450 32.500 -0.211 0.000 0.714 84 K HN 0.003 nan 8.250 nan 0.000 0.438 85 V N 1.987 121.955 119.914 0.090 0.000 2.282 85 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 85 V C 2.524 178.741 176.094 0.205 0.000 1.057 85 V CA 2.292 64.800 62.300 0.346 0.000 1.032 85 V CB -0.519 31.559 31.823 0.425 0.000 0.645 85 V HN 0.446 nan 8.190 nan 0.000 0.447 86 K N 0.041 120.531 120.400 0.150 0.000 2.097 86 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 86 K C 2.220 178.798 176.600 -0.037 0.000 1.050 86 K CA 1.587 57.909 56.287 0.058 0.000 0.938 86 K CB -0.070 32.472 32.500 0.071 0.000 0.718 86 K HN 0.276 nan 8.250 nan 0.000 0.442 87 K N 0.344 120.713 120.400 -0.053 0.000 2.057 87 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 87 K C 1.730 178.233 176.600 -0.161 0.000 1.050 87 K CA 2.038 58.273 56.287 -0.087 0.000 0.935 87 K CB -0.445 32.013 32.500 -0.070 0.000 0.715 87 K HN 0.091 nan 8.250 nan 0.000 0.439 88 T N 0.257 114.679 114.554 -0.220 0.000 2.867 88 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 88 T C 1.762 176.009 174.700 -0.755 0.000 1.057 88 T CA 1.117 62.904 62.100 -0.521 0.000 1.136 88 T CB -0.312 68.128 68.868 -0.714 0.000 0.874 88 T HN 0.349 nan 8.240 nan 0.000 0.466 89 A N 1.798 124.296 122.820 -0.535 0.000 1.898 89 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 89 A C 2.150 179.621 177.584 -0.187 0.000 1.181 89 A CA 1.297 53.144 52.037 -0.316 0.000 0.620 89 A CB -0.452 18.539 19.000 -0.015 0.000 0.819 89 A HN 0.529 nan 8.150 nan 0.000 0.442 90 E N -0.007 120.096 120.200 -0.161 0.000 2.268 90 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 90 E C 1.737 178.264 176.600 -0.122 0.000 0.995 90 E CA 0.565 56.892 56.400 -0.121 0.000 0.836 90 E CB -0.249 29.396 29.700 -0.092 0.000 0.763 90 E HN 0.587 nan 8.360 nan 0.000 0.491 91 A N 1.388 124.108 122.820 -0.167 0.000 2.276 91 A HA 0.184 4.504 4.320 -0.000 0.000 0.205 91 A C 1.124 178.633 177.584 -0.125 0.000 1.234 91 A CA 0.777 52.724 52.037 -0.150 0.000 0.797 91 A CB -1.163 17.720 19.000 -0.195 0.000 0.769 91 A HN 0.285 nan 8.150 nan 0.000 0.491 92 G N 0.000 108.738 108.800 -0.104 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925