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 2p0g_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAQIEIYYCR QCNWXLRSAW LSQELLHTFS EEIEYVALHP DTGGRFEIFC DATA SEQUENCE NGVQIWERKQ EGGFPEAKVL KQRVRDLI 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 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.545 176.600 -0.092 0.000 0.000 3 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 3 K CB 0.000 32.484 32.500 -0.027 0.000 0.000 4 A N 2.033 124.779 122.820 -0.122 0.000 2.498 4 A HA 0.133 4.453 4.320 0.000 0.000 0.239 4 A C -0.520 176.897 177.584 -0.279 0.000 1.068 4 A CA 0.407 52.340 52.037 -0.175 0.000 0.766 4 A CB 0.128 19.012 19.000 -0.193 0.000 1.003 4 A HN 0.519 nan 8.150 nan 0.000 0.497 5 Q N 1.479 121.085 119.800 -0.324 0.000 2.357 5 Q HA 0.541 4.881 4.340 0.000 0.000 0.266 5 Q C -1.313 174.483 176.000 -0.341 0.000 1.021 5 Q CA -0.012 55.422 55.803 -0.616 0.000 0.784 5 Q CB 1.809 30.252 28.738 -0.491 0.000 1.243 5 Q HN 0.700 nan 8.270 nan 0.000 0.465 6 I N 2.497 122.882 120.570 -0.309 0.000 2.404 6 I HA 0.288 4.458 4.170 0.000 0.000 0.293 6 I C -0.168 176.017 176.117 0.115 0.000 0.992 6 I CA -0.720 60.552 61.300 -0.047 0.000 1.149 6 I CB 1.492 39.468 38.000 -0.041 0.000 1.315 6 I HN 0.374 nan 8.210 nan 0.000 0.446 7 E N 7.561 127.882 120.200 0.201 0.000 2.187 7 E HA 0.559 4.909 4.350 0.000 0.000 0.268 7 E C -0.836 175.879 176.600 0.193 0.000 0.896 7 E CA -0.532 56.014 56.400 0.245 0.000 0.766 7 E CB 2.935 32.799 29.700 0.274 0.000 1.142 7 E HN 0.458 nan 8.360 nan 0.000 0.408 8 I N 3.157 123.790 120.570 0.105 0.000 2.411 8 I HA 0.243 4.413 4.170 0.000 0.000 0.284 8 I C -1.035 175.133 176.117 0.084 0.000 1.012 8 I CA -0.846 60.499 61.300 0.075 0.000 1.119 8 I CB 0.710 38.754 38.000 0.074 0.000 1.261 8 I HN 0.341 nan 8.210 nan 0.000 0.448 9 Y N 6.707 127.089 120.300 0.136 0.000 2.328 9 Y HA 0.456 5.006 4.550 -0.000 0.000 0.337 9 Y C -0.267 175.786 175.900 0.255 0.000 1.008 9 Y CA -0.711 57.496 58.100 0.178 0.000 1.129 9 Y CB 0.930 39.459 38.460 0.114 0.000 1.185 9 Y HN 0.419 nan 8.280 nan 0.000 0.476 10 Y N 0.438 120.980 120.300 0.404 0.000 2.477 10 Y HA 0.537 5.087 4.550 0.000 0.000 0.347 10 Y C -0.474 175.725 175.900 0.498 0.000 0.981 10 Y CA -2.601 55.862 58.100 0.604 0.000 1.033 10 Y CB 0.280 39.141 38.460 0.668 0.000 1.245 10 Y HN 0.700 nan 8.280 nan 0.000 0.455 11 C N 6.091 125.761 119.300 0.616 0.000 2.648 11 C HA 0.139 4.599 4.460 0.000 0.000 0.406 11 C C 2.138 177.188 174.990 0.099 0.000 1.406 11 C CA 0.098 59.220 59.018 0.174 0.000 1.610 11 C CB -0.921 26.750 27.740 -0.114 0.000 2.451 11 C HN 1.200 nan 8.230 nan 0.000 0.608 12 R N 3.117 123.602 120.500 -0.026 0.000 2.117 12 R HA -0.186 4.154 4.340 0.000 0.000 0.243 12 R C 2.070 178.398 176.300 0.047 0.000 1.143 12 R CA 2.522 58.628 56.100 0.010 0.000 0.968 12 R CB -0.102 30.175 30.300 -0.038 0.000 0.863 12 R HN 0.981 nan 8.270 nan 0.000 0.444 13 Q N -1.506 118.269 119.800 -0.041 0.000 2.282 13 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 13 Q C 1.054 176.955 176.000 -0.164 0.000 0.878 13 Q CA 0.114 55.877 55.803 -0.068 0.000 0.944 13 Q CB 0.507 29.209 28.738 -0.061 0.000 1.100 13 Q HN 0.276 nan 8.270 nan 0.000 0.509 14 C N 1.827 120.924 119.300 -0.338 0.000 2.613 14 C HA 0.163 4.623 4.460 0.000 0.000 0.273 14 C C 0.775 175.461 174.990 -0.506 0.000 1.304 14 C CA -0.020 58.599 59.018 -0.665 0.000 1.702 14 C CB -2.147 24.595 27.740 -1.664 0.000 1.792 14 C HN 0.832 nan 8.230 nan 0.000 0.588 15 N N -0.381 118.229 118.700 -0.150 0.000 2.727 15 N HA -0.156 4.584 4.740 0.000 0.000 0.251 15 N C -0.685 174.965 175.510 0.232 0.000 1.040 15 N CA 0.075 53.147 53.050 0.037 0.000 0.712 15 N CB -0.463 38.039 38.487 0.025 0.000 0.912 15 N HN 0.561 nan 8.380 nan 0.000 0.545 19 R N -0.440 120.075 120.500 0.024 0.000 2.148 19 R HA 0.036 4.376 4.340 0.000 0.000 0.227 19 R C 1.457 177.886 176.300 0.214 0.000 1.103 19 R CA 1.799 57.978 56.100 0.133 0.000 0.983 19 R CB -0.534 29.705 30.300 -0.101 0.000 0.874 19 R HN 0.266 nan 8.270 nan 0.000 0.451 20 S N 1.305 117.064 115.700 0.099 0.000 2.371 20 S HA 0.010 4.480 4.470 0.000 0.000 0.224 20 S C 2.174 176.794 174.600 0.033 0.000 1.029 20 S CA 0.992 59.249 58.200 0.095 0.000 0.978 20 S CB -0.089 63.045 63.200 -0.111 0.000 0.833 20 S HN 0.575 nan 8.310 nan 0.000 0.466 21 A N 0.631 123.456 122.820 0.008 0.000 1.933 21 A HA -0.138 4.182 4.320 0.000 0.000 0.218 21 A C 1.814 179.453 177.584 0.093 0.000 1.175 21 A CA 1.491 53.548 52.037 0.034 0.000 0.628 21 A CB -0.936 18.079 19.000 0.025 0.000 0.814 21 A HN 0.733 nan 8.150 nan 0.000 0.444 22 W N 0.802 122.075 121.300 -0.044 0.000 2.353 22 W HA -0.145 4.515 4.660 -0.000 0.000 0.319 22 W C 1.659 178.163 176.519 -0.025 0.000 1.207 22 W CA 1.802 59.120 57.345 -0.045 0.000 1.291 22 W CB -0.792 28.628 29.460 -0.067 0.000 1.159 22 W HN 0.212 nan 8.180 nan 0.000 0.478 23 L N 0.972 121.907 121.223 -0.480 0.000 2.079 23 L HA -0.279 4.061 4.340 0.000 0.000 0.210 23 L C 2.920 179.593 176.870 -0.329 0.000 1.081 23 L CA 1.841 56.272 54.840 -0.682 0.000 0.752 23 L CB -1.329 40.493 42.059 -0.395 0.000 0.896 23 L HN 0.200 nan 8.230 nan 0.000 0.433 24 S N -0.312 115.301 115.700 -0.145 0.000 2.356 24 S HA -0.258 4.212 4.470 0.000 0.000 0.223 24 S C 1.959 176.533 174.600 -0.043 0.000 1.032 24 S CA 1.561 59.729 58.200 -0.052 0.000 1.005 24 S CB -0.125 63.077 63.200 0.004 0.000 0.867 24 S HN 0.492 nan 8.310 nan 0.000 0.449 25 Q N 0.035 119.806 119.800 -0.048 0.000 2.167 25 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 25 Q C 2.273 178.253 176.000 -0.032 0.000 0.970 25 Q CA 1.157 56.955 55.803 -0.009 0.000 0.855 25 Q CB -0.129 28.623 28.738 0.023 0.000 0.911 25 Q HN 0.565 nan 8.270 nan 0.000 0.438 26 E N 0.820 120.920 120.200 -0.166 0.000 2.077 26 E HA -0.155 4.195 4.350 0.000 0.000 0.193 26 E C 2.082 178.644 176.600 -0.063 0.000 0.989 26 E CA 0.931 57.229 56.400 -0.170 0.000 0.800 26 E CB -0.088 29.367 29.700 -0.409 0.000 0.746 26 E HN 0.403 nan 8.360 nan 0.000 0.452 27 L N 0.258 121.461 121.223 -0.033 0.000 2.072 27 L HA -0.116 4.224 4.340 0.000 0.000 0.205 27 L C 2.626 179.585 176.870 0.148 0.000 1.079 27 L CA 0.671 55.584 54.840 0.121 0.000 0.752 27 L CB -0.452 41.673 42.059 0.110 0.000 0.906 27 L HN 0.084 nan 8.230 nan 0.000 0.436 28 L N -0.920 120.357 121.223 0.091 0.000 2.131 28 L HA -0.239 4.101 4.340 0.000 0.000 0.210 28 L C 2.600 179.516 176.870 0.077 0.000 1.092 28 L CA 1.084 55.980 54.840 0.092 0.000 0.759 28 L CB -0.586 41.520 42.059 0.079 0.000 0.903 28 L HN 0.309 nan 8.230 nan 0.000 0.435 29 H N -0.542 118.506 119.070 -0.035 0.000 2.372 29 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 29 H C 2.201 177.450 175.328 -0.131 0.000 1.065 29 H CA 1.904 57.914 56.048 -0.063 0.000 1.364 29 H CB 0.183 29.909 29.762 -0.059 0.000 1.406 29 H HN 0.054 nan 8.280 nan 0.000 0.521 30 T N -0.486 113.953 114.554 -0.193 0.000 2.896 30 T HA -0.035 4.315 4.350 0.000 0.000 0.263 30 T C 0.085 174.374 174.700 -0.685 0.000 1.050 30 T CA 0.949 62.735 62.100 -0.524 0.000 1.140 30 T CB -0.040 68.361 68.868 -0.778 0.000 0.877 30 T HN 0.192 nan 8.240 nan 0.000 0.457 31 F N 1.416 121.338 119.950 -0.046 0.000 2.928 31 F HA 0.328 4.855 4.527 -0.000 0.000 0.337 31 F C 1.771 177.545 175.800 -0.043 0.000 1.259 31 F CA -0.935 57.038 58.000 -0.045 0.000 1.267 31 F CB -0.339 38.638 39.000 -0.038 0.000 0.986 31 F HN 0.044 nan 8.300 nan 0.000 0.507 32 S N -0.955 114.763 115.700 0.030 0.000 2.440 32 S HA -0.214 4.256 4.470 0.000 0.000 0.240 32 S C 1.365 175.985 174.600 0.033 0.000 1.014 32 S CA 1.627 59.837 58.200 0.017 0.000 0.980 32 S CB -0.223 62.947 63.200 -0.050 0.000 0.775 32 S HN 0.610 nan 8.310 nan 0.000 0.499 33 E N 0.055 120.281 120.200 0.044 0.000 2.473 33 E HA 0.115 4.465 4.350 0.000 0.000 0.204 33 E C 0.882 177.511 176.600 0.048 0.000 0.994 33 E CA 0.261 56.683 56.400 0.037 0.000 0.945 33 E CB 0.325 30.038 29.700 0.021 0.000 0.990 33 E HN 0.569 nan 8.360 nan 0.000 0.493 34 E N 0.182 120.430 120.200 0.079 0.000 2.498 34 E HA 0.207 4.557 4.350 0.000 0.000 0.203 34 E C -0.083 176.517 176.600 -0.000 0.000 1.013 34 E CA 0.080 56.504 56.400 0.041 0.000 0.927 34 E CB 0.875 30.607 29.700 0.052 0.000 1.012 34 E HN 0.101 nan 8.360 nan 0.000 0.482 35 I N 1.128 121.713 120.570 0.026 0.000 2.377 35 I HA 0.138 4.308 4.170 0.000 0.000 0.293 35 I C 1.308 177.419 176.117 -0.009 0.000 0.987 35 I CA -0.222 61.069 61.300 -0.014 0.000 1.185 35 I CB 1.966 39.982 38.000 0.026 0.000 1.341 35 I HN 0.030 nan 8.210 nan 0.000 0.455 36 E N 5.989 126.151 120.200 -0.062 0.000 2.060 36 E HA -0.088 4.262 4.350 0.000 0.000 0.189 36 E C -0.920 175.753 176.600 0.122 0.000 0.974 36 E CA 1.008 57.412 56.400 0.007 0.000 0.808 36 E CB 0.512 30.190 29.700 -0.036 0.000 0.768 36 E HN 0.581 nan 8.360 nan 0.000 0.453 37 Y N -3.604 116.709 120.300 0.022 0.000 2.687 37 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 37 Y C -1.699 174.218 175.900 0.028 0.000 1.189 37 Y CA -1.434 56.680 58.100 0.023 0.000 1.097 37 Y CB 0.847 39.318 38.460 0.018 0.000 1.342 37 Y HN -0.304 nan 8.280 nan 0.000 0.461 38 V N 2.441 122.533 119.914 0.298 0.000 2.444 38 V HA 0.896 5.016 4.120 0.000 0.000 0.294 38 V C -0.295 175.964 176.094 0.276 0.000 1.022 38 V CA -0.243 62.182 62.300 0.209 0.000 0.850 38 V CB 1.096 32.982 31.823 0.105 0.000 0.992 38 V HN 1.166 nan 8.190 nan 0.000 0.426 39 A N 5.976 128.979 122.820 0.305 0.000 2.330 39 A HA 0.895 5.215 4.320 0.000 0.000 0.327 39 A C -0.910 176.726 177.584 0.087 0.000 1.155 39 A CA -0.553 51.569 52.037 0.142 0.000 0.803 39 A CB 0.944 20.020 19.000 0.127 0.000 1.208 39 A HN 0.800 nan 8.150 nan 0.000 0.477 40 L N 2.744 123.966 121.223 -0.002 0.000 2.272 40 L HA 0.393 4.733 4.340 0.000 0.000 0.289 40 L C -0.833 176.018 176.870 -0.031 0.000 1.032 40 L CA -0.471 54.436 54.840 0.112 0.000 0.810 40 L CB 1.090 43.256 42.059 0.179 0.000 1.205 40 L HN 0.761 nan 8.230 nan 0.000 0.422 41 H N 3.806 122.844 119.070 -0.053 0.000 2.638 41 H HA 0.265 4.821 4.556 0.000 0.000 0.303 41 H C -2.268 172.876 175.328 -0.307 0.000 1.034 41 H CA -1.874 54.049 56.048 -0.208 0.000 1.225 41 H CB 0.754 30.168 29.762 -0.580 0.000 1.394 41 H HN 0.320 nan 8.280 nan 0.000 0.477 42 P HA -0.019 nan 4.420 nan 0.000 0.267 42 P C -0.224 176.914 177.300 -0.270 0.000 1.209 42 P CA 0.252 62.981 63.100 -0.618 0.000 0.763 42 P CB 1.668 33.236 31.700 -0.219 0.000 0.816 43 D N 1.000 121.238 120.400 -0.271 0.000 2.758 43 D HA 0.343 4.983 4.640 0.000 0.000 0.262 43 D C -0.039 176.260 176.300 -0.002 0.000 1.113 43 D CA -0.169 53.823 54.000 -0.013 0.000 1.114 43 D CB 1.807 42.688 40.800 0.136 0.000 1.363 43 D HN 0.314 nan 8.370 nan 0.000 0.617 44 T N -2.491 112.089 114.554 0.044 0.000 2.862 44 T HA 0.562 4.912 4.350 0.000 0.000 0.276 44 T C 0.883 175.607 174.700 0.040 0.000 0.974 44 T CA -0.446 61.671 62.100 0.029 0.000 0.966 44 T CB 0.746 69.631 68.868 0.029 0.000 1.072 44 T HN 0.406 nan 8.240 nan 0.000 0.538 45 G N -0.634 108.172 108.800 0.010 0.000 2.228 45 G HA2 0.294 4.254 3.960 0.000 0.000 0.242 45 G HA3 0.294 4.254 3.960 0.000 0.000 0.242 45 G C 1.355 176.288 174.900 0.056 0.000 0.987 45 G CA -0.008 45.091 45.100 -0.002 0.000 0.893 45 G HN 2.090 nan 8.290 nan 0.000 0.418 46 G N 1.679 110.496 108.800 0.029 0.000 2.216 46 G HA2 -0.380 3.580 3.960 0.000 0.000 0.269 46 G HA3 -0.380 3.580 3.960 0.000 0.000 0.269 46 G C 0.846 176.030 174.900 0.473 0.000 0.981 46 G CA 1.082 46.320 45.100 0.231 0.000 0.658 46 G HN 0.973 nan 8.290 nan 0.000 0.539 47 R N -0.644 120.101 120.500 0.408 0.000 2.340 47 R HA 0.585 4.925 4.340 0.000 0.000 0.300 47 R C -1.235 175.497 176.300 0.720 0.000 1.069 47 R CA -0.595 55.770 56.100 0.441 0.000 0.984 47 R CB 0.170 30.630 30.300 0.266 0.000 1.003 47 R HN 0.285 nan 8.270 nan 0.000 0.459 48 F N 3.638 123.826 119.950 0.397 0.000 3.152 48 F HA 0.274 4.801 4.527 0.000 0.000 0.367 48 F C -1.511 174.435 175.800 0.244 0.000 1.272 48 F CA -0.407 57.815 58.000 0.370 0.000 1.172 48 F CB 1.173 40.282 39.000 0.182 0.000 1.552 48 F HN 0.615 nan 8.300 nan 0.000 0.616 49 E N 6.289 126.399 120.200 -0.151 0.000 2.308 49 E HA 0.646 4.996 4.350 0.000 0.000 0.275 49 E C -1.621 174.825 176.600 -0.257 0.000 0.890 49 E CA -0.690 55.596 56.400 -0.191 0.000 0.754 49 E CB 2.078 31.694 29.700 -0.141 0.000 1.207 49 E HN 0.609 nan 8.360 nan 0.000 0.426 50 I N 3.737 124.094 120.570 -0.354 0.000 2.509 50 I HA 0.447 4.617 4.170 0.000 0.000 0.293 50 I C -1.035 174.833 176.117 -0.416 0.000 1.020 50 I CA -0.774 60.383 61.300 -0.239 0.000 1.088 50 I CB 1.211 39.127 38.000 -0.140 0.000 1.267 50 I HN 0.425 nan 8.210 nan 0.000 0.430 51 F N 4.266 124.263 119.950 0.079 0.000 2.546 51 F HA 0.546 5.073 4.527 0.000 0.000 0.320 51 F C -0.210 175.598 175.800 0.013 0.000 1.076 51 F CA -0.763 57.269 58.000 0.053 0.000 0.928 51 F CB 1.862 40.911 39.000 0.081 0.000 1.189 51 F HN 0.331 nan 8.300 nan 0.000 0.465 52 C N 4.311 123.714 119.300 0.172 0.000 2.381 52 C HA 0.463 4.923 4.460 0.000 0.000 0.328 52 C C -0.379 174.630 174.990 0.032 0.000 1.190 52 C CA -0.875 58.169 59.018 0.043 0.000 1.369 52 C CB -0.796 26.930 27.740 -0.023 0.000 2.029 52 C HN 0.882 nan 8.230 nan 0.000 0.448 53 N N 3.716 122.409 118.700 -0.011 0.000 2.727 53 N HA -0.191 4.549 4.740 0.000 0.000 0.249 53 N C 1.026 176.546 175.510 0.016 0.000 1.048 53 N CA 2.082 55.120 53.050 -0.021 0.000 0.714 53 N CB -1.291 37.172 38.487 -0.040 0.000 0.959 53 N HN 1.820 nan 8.380 nan 0.000 0.544 54 G N -3.003 105.825 108.800 0.048 0.000 2.234 54 G HA2 -0.341 3.620 3.960 0.000 0.000 0.260 54 G HA3 -0.341 3.620 3.960 0.000 0.000 0.260 54 G C 0.046 175.022 174.900 0.127 0.000 0.987 54 G CA 0.361 45.481 45.100 0.033 0.000 0.625 54 G HN 0.511 nan 8.290 nan 0.000 0.532 55 V N 2.121 122.130 119.914 0.159 0.000 2.407 55 V HA 0.431 4.551 4.120 0.000 0.000 0.278 55 V C 0.803 177.038 176.094 0.235 0.000 1.037 55 V CA -0.383 62.017 62.300 0.166 0.000 0.900 55 V CB 1.745 33.610 31.823 0.069 0.000 0.983 55 V HN 0.465 nan 8.190 nan 0.000 0.459 56 Q N 4.568 124.503 119.800 0.226 0.000 2.281 56 Q HA 0.194 4.534 4.340 0.000 0.000 0.267 56 Q C 0.590 176.528 176.000 -0.104 0.000 1.053 56 Q CA -0.030 55.704 55.803 -0.115 0.000 0.905 56 Q CB 0.631 29.273 28.738 -0.160 0.000 1.195 56 Q HN 0.912 nan 8.270 nan 0.000 0.398 57 I N 1.713 122.215 120.570 -0.113 0.000 4.082 57 I HA 0.441 4.611 4.170 0.000 0.000 0.337 57 I C -0.383 175.811 176.117 0.129 0.000 1.352 57 I CA -0.525 60.779 61.300 0.007 0.000 1.097 57 I CB 0.404 38.426 38.000 0.037 0.000 1.048 57 I HN 0.461 nan 8.210 nan 0.000 0.393 58 W N 2.333 123.495 121.300 -0.229 0.000 3.901 58 W HA 0.408 5.068 4.660 -0.000 0.000 0.274 58 W C -2.135 174.247 176.519 -0.228 0.000 1.278 58 W CA -0.483 56.757 57.345 -0.175 0.000 1.235 58 W CB 1.820 31.215 29.460 -0.108 0.000 1.261 58 W HN -0.038 nan 8.180 nan 0.000 0.546 59 E N 4.983 124.856 120.200 -0.545 0.000 2.281 59 E HA 0.275 4.625 4.350 0.000 0.000 0.266 59 E C 0.706 177.079 176.600 -0.377 0.000 0.893 59 E CA -0.404 55.811 56.400 -0.308 0.000 0.798 59 E CB 1.561 31.102 29.700 -0.265 0.000 1.245 59 E HN 0.596 nan 8.360 nan 0.000 0.410 60 R N 3.533 123.997 120.500 -0.060 0.000 2.115 60 R HA -0.224 4.116 4.340 0.000 0.000 0.239 60 R C 1.124 177.313 176.300 -0.185 0.000 1.133 60 R CA 2.520 58.553 56.100 -0.111 0.000 0.935 60 R CB 0.104 30.348 30.300 -0.093 0.000 0.853 60 R HN 0.451 nan 8.270 nan 0.000 0.433 61 K N 0.081 120.416 120.400 -0.109 0.000 2.032 61 K HA -0.247 4.073 4.320 0.000 0.000 0.209 61 K C 2.318 178.831 176.600 -0.145 0.000 1.048 61 K CA 1.897 58.129 56.287 -0.092 0.000 0.927 61 K CB -0.300 32.174 32.500 -0.043 0.000 0.712 61 K HN 0.352 nan 8.250 nan 0.000 0.441 62 Q N 0.985 120.669 119.800 -0.193 0.000 2.045 62 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 62 Q C 1.672 177.497 176.000 -0.292 0.000 0.991 62 Q CA 1.642 57.309 55.803 -0.227 0.000 0.851 62 Q CB 0.162 28.742 28.738 -0.264 0.000 0.911 62 Q HN 0.218 nan 8.270 nan 0.000 0.418 63 E N -0.990 118.934 120.200 -0.458 0.000 2.371 63 E HA 0.031 4.381 4.350 0.000 0.000 0.194 63 E C 0.888 177.337 176.600 -0.253 0.000 1.012 63 E CA 0.822 56.910 56.400 -0.519 0.000 0.860 63 E CB 0.265 29.263 29.700 -1.170 0.000 0.811 63 E HN 0.594 nan 8.360 nan 0.000 0.502 64 G N 0.744 109.427 108.800 -0.195 0.000 2.246 64 G HA2 -0.142 3.818 3.960 0.000 0.000 0.273 64 G HA3 -0.142 3.818 3.960 0.000 0.000 0.273 64 G C 0.525 175.388 174.900 -0.062 0.000 1.055 64 G CA 0.796 45.836 45.100 -0.099 0.000 0.851 64 G HN 0.710 nan 8.290 nan 0.000 0.500 65 G N -1.802 106.926 108.800 -0.120 0.000 2.356 65 G HA2 0.539 4.499 3.960 0.000 0.000 0.266 65 G HA3 0.539 4.499 3.960 0.000 0.000 0.266 65 G C -0.937 173.845 174.900 -0.197 0.000 1.312 65 G CA -0.369 44.658 45.100 -0.121 0.000 0.922 65 G HN 0.845 nan 8.290 nan 0.000 0.480 66 F N 2.078 122.105 119.950 0.129 0.000 2.492 66 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 66 F C -1.570 174.131 175.800 -0.165 0.000 1.079 66 F CA -1.805 56.150 58.000 -0.075 0.000 0.967 66 F CB 2.083 40.817 39.000 -0.443 0.000 1.169 66 F HN 0.270 nan 8.300 nan 0.000 0.472 67 P HA 0.119 nan 4.420 nan 0.000 0.275 67 P C -0.944 176.167 177.300 -0.316 0.000 1.228 67 P CA -0.292 62.203 63.100 -1.008 0.000 0.786 67 P CB 1.035 31.667 31.700 -1.780 0.000 0.927 68 E N 0.908 121.015 120.200 -0.155 0.000 2.349 68 E HA 0.258 4.608 4.350 0.000 0.000 0.265 68 E C 1.263 177.820 176.600 -0.073 0.000 1.064 68 E CA -0.603 55.797 56.400 0.000 0.000 0.886 68 E CB 0.887 30.614 29.700 0.046 0.000 1.036 68 E HN 0.443 nan 8.360 nan 0.000 0.413 69 A N 3.032 125.845 122.820 -0.012 0.000 1.908 69 A HA -0.269 4.051 4.320 0.000 0.000 0.218 69 A C 2.061 179.605 177.584 -0.067 0.000 1.181 69 A CA 2.031 53.988 52.037 -0.134 0.000 0.627 69 A CB -0.375 18.608 19.000 -0.027 0.000 0.818 69 A HN 0.677 nan 8.150 nan 0.000 0.445 70 K N -0.426 119.973 120.400 -0.003 0.000 2.032 70 K HA -0.115 4.205 4.320 0.000 0.000 0.209 70 K C 1.845 178.459 176.600 0.024 0.000 1.048 70 K CA 1.742 58.038 56.287 0.016 0.000 0.927 70 K CB -0.318 32.202 32.500 0.032 0.000 0.712 70 K HN 0.234 nan 8.250 nan 0.000 0.441 71 V N 1.495 121.421 119.914 0.021 0.000 2.295 71 V HA -0.255 3.865 4.120 0.000 0.000 0.246 71 V C 2.314 178.430 176.094 0.038 0.000 1.049 71 V CA 1.615 63.946 62.300 0.051 0.000 1.024 71 V CB -0.467 31.411 31.823 0.091 0.000 0.648 71 V HN 0.354 nan 8.190 nan 0.000 0.447 72 L N 0.006 121.202 121.223 -0.045 0.000 2.046 72 L HA -0.163 4.177 4.340 0.000 0.000 0.208 72 L C 2.417 179.302 176.870 0.026 0.000 1.077 72 L CA 1.947 56.754 54.840 -0.054 0.000 0.747 72 L CB -0.680 41.272 42.059 -0.178 0.000 0.896 72 L HN 0.231 nan 8.230 nan 0.000 0.432 73 K N -0.964 119.474 120.400 0.063 0.000 2.057 73 K HA -0.251 4.069 4.320 0.000 0.000 0.207 73 K C 2.089 178.824 176.600 0.226 0.000 1.049 73 K CA 1.793 58.215 56.287 0.225 0.000 0.931 73 K CB -0.286 32.298 32.500 0.141 0.000 0.714 73 K HN 0.521 nan 8.250 nan 0.000 0.440 74 Q N 1.324 121.199 119.800 0.126 0.000 2.079 74 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 74 Q C 1.968 178.005 176.000 0.061 0.000 0.974 74 Q CA 1.383 57.246 55.803 0.100 0.000 0.840 74 Q CB 0.059 28.843 28.738 0.076 0.000 0.898 74 Q HN 0.249 nan 8.270 nan 0.000 0.430 75 R N -0.235 120.298 120.500 0.054 0.000 2.120 75 R HA -0.075 4.265 4.340 0.000 0.000 0.234 75 R C 2.326 178.613 176.300 -0.023 0.000 1.123 75 R CA 1.231 57.351 56.100 0.033 0.000 0.975 75 R CB -0.085 30.257 30.300 0.071 0.000 0.866 75 R HN 0.171 nan 8.270 nan 0.000 0.446 76 V N 0.704 120.582 119.914 -0.060 0.000 2.379 76 V HA -0.186 3.934 4.120 0.000 0.000 0.245 76 V C 2.438 178.349 176.094 -0.305 0.000 1.044 76 V CA 1.494 63.671 62.300 -0.205 0.000 1.036 76 V CB -0.490 31.149 31.823 -0.307 0.000 0.664 76 V HN 0.274 nan 8.190 nan 0.000 0.453 77 R N 0.273 120.643 120.500 -0.217 0.000 2.091 77 R HA -0.196 4.144 4.340 0.000 0.000 0.238 77 R C 1.886 178.140 176.300 -0.078 0.000 1.136 77 R CA 1.993 58.013 56.100 -0.135 0.000 0.959 77 R CB -0.315 30.059 30.300 0.124 0.000 0.856 77 R HN 0.486 nan 8.270 nan 0.000 0.437 78 D N 0.225 120.599 120.400 -0.043 0.000 2.310 78 D HA -0.108 4.532 4.640 0.000 0.000 0.212 78 D C 1.465 177.738 176.300 -0.045 0.000 0.965 78 D CA 0.876 54.861 54.000 -0.026 0.000 0.879 78 D CB 0.166 40.962 40.800 -0.007 0.000 0.921 78 D HN 0.344 nan 8.370 nan 0.000 0.510 79 L N 0.416 121.593 121.223 -0.077 0.000 2.616 79 L HA 0.230 4.570 4.340 0.000 0.000 0.229 79 L C 1.125 177.939 176.870 -0.094 0.000 1.110 79 L CA -0.013 54.782 54.840 -0.075 0.000 0.884 79 L CB 0.206 42.221 42.059 -0.074 0.000 1.115 79 L HN -0.036 nan 8.230 nan 0.000 0.481 80 I N 0.000 120.496 120.570 -0.124 0.000 2.984 80 I HA 0.000 4.170 4.170 0.000 0.000 0.288 80 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 80 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 80 I HN 0.000 nan 8.210 nan 0.000 0.494