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 3m4g_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGHSLQDPY LNTLRKERVP VSIYLVNGIK LQGQIESFDQ FVILLKNTVS DATA SEQUENCE QMVYKAAIST VVPSRPVRLP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.593 174.600 -0.011 0.000 0.000 2 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.000 3 K N 0.649 121.044 120.400 -0.007 0.000 2.579 3 K HA 0.654 4.976 4.320 0.003 0.000 0.284 3 K C 0.537 177.133 176.600 -0.007 0.000 0.990 3 K CA 0.158 56.438 56.287 -0.012 0.000 0.880 3 K CB 1.465 33.965 32.500 -0.001 0.000 1.488 3 K HN 1.113 nan 8.250 nan 0.000 0.425 4 G N 1.230 110.015 108.800 -0.026 0.000 2.596 4 G HA2 -0.317 3.645 3.960 0.003 0.000 0.295 4 G HA3 -0.317 3.645 3.960 0.003 0.000 0.295 4 G C -0.042 174.791 174.900 -0.110 0.000 1.240 4 G CA 0.695 45.784 45.100 -0.019 0.000 0.985 4 G HN 0.790 nan 8.290 nan 0.000 0.555 5 H N 0.566 119.638 119.070 0.004 0.000 2.537 5 H HA 0.488 5.045 4.556 0.002 0.000 0.295 5 H C 2.290 177.629 175.328 0.020 0.000 1.054 5 H CA 0.727 56.782 56.048 0.012 0.000 1.156 5 H CB 0.337 30.117 29.762 0.030 0.000 1.468 5 H HN 0.300 nan 8.280 nan 0.000 0.551 6 S N 0.380 116.141 115.700 0.102 0.000 2.462 6 S HA -0.135 4.337 4.470 0.003 0.000 0.243 6 S C 1.766 176.402 174.600 0.061 0.000 1.003 6 S CA 1.198 59.441 58.200 0.072 0.000 0.970 6 S CB 0.025 63.250 63.200 0.042 0.000 0.762 6 S HN 0.414 nan 8.310 nan 0.000 0.510 7 L N 0.578 121.828 121.223 0.045 0.000 2.435 7 L HA 0.295 4.637 4.340 0.003 0.000 0.195 7 L C 2.156 179.060 176.870 0.057 0.000 1.072 7 L CA 1.074 55.934 54.840 0.033 0.000 0.833 7 L CB -0.934 41.111 42.059 -0.024 0.000 1.081 7 L HN 0.113 nan 8.230 nan 0.000 0.485 8 Q N -0.182 119.639 119.800 0.035 0.000 2.077 8 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 8 Q C 1.521 177.564 176.000 0.073 0.000 0.989 8 Q CA 2.447 58.272 55.803 0.036 0.000 0.853 8 Q CB -0.079 28.678 28.738 0.032 0.000 0.907 8 Q HN 0.567 nan 8.270 nan 0.000 0.418 9 D N 0.016 120.501 120.400 0.142 0.000 2.078 9 D HA -0.117 4.525 4.640 0.003 0.000 0.193 9 D C -0.736 175.656 176.300 0.153 0.000 0.990 9 D CA 1.514 55.627 54.000 0.189 0.000 0.827 9 D CB -1.600 39.332 40.800 0.220 0.000 0.975 9 D HN 0.343 nan 8.370 nan 0.000 0.451 10 P HA -0.154 nan 4.420 nan 0.000 0.215 10 P C 1.440 178.791 177.300 0.085 0.000 1.153 10 P CA 1.022 64.185 63.100 0.105 0.000 0.853 10 P CB -0.152 31.604 31.700 0.093 0.000 0.788 11 Y N 0.482 120.764 120.300 -0.031 0.000 2.070 11 Y HA -0.219 4.333 4.550 0.003 0.000 0.280 11 Y C 2.168 178.001 175.900 -0.112 0.000 1.148 11 Y CA 1.671 59.735 58.100 -0.060 0.000 1.125 11 Y CB -1.053 37.368 38.460 -0.064 0.000 0.975 11 Y HN -0.233 nan 8.280 nan 0.000 0.492 12 L N -0.042 121.132 121.223 -0.081 0.000 2.083 12 L HA -0.246 4.096 4.340 0.003 0.000 0.209 12 L C 2.209 178.928 176.870 -0.251 0.000 1.083 12 L CA 1.735 56.354 54.840 -0.368 0.000 0.752 12 L CB -0.755 40.708 42.059 -0.993 0.000 0.899 12 L HN 0.292 nan 8.230 nan 0.000 0.433 13 N N -0.402 118.273 118.700 -0.042 0.000 2.309 13 N HA -0.142 4.600 4.740 0.003 0.000 0.182 13 N C 1.659 177.200 175.510 0.052 0.000 1.018 13 N CA 1.553 54.716 53.050 0.190 0.000 0.876 13 N CB 0.054 38.688 38.487 0.245 0.000 0.972 13 N HN 0.144 nan 8.380 nan 0.000 0.434 14 T N 0.414 114.943 114.554 -0.041 0.000 2.812 14 T HA 0.036 4.389 4.350 0.003 0.000 0.264 14 T C 1.873 176.505 174.700 -0.113 0.000 1.042 14 T CA 0.622 62.674 62.100 -0.080 0.000 1.140 14 T CB -0.188 68.607 68.868 -0.122 0.000 0.870 14 T HN 0.151 nan 8.240 nan 0.000 0.445 15 L N 0.673 121.783 121.223 -0.189 0.000 2.079 15 L HA -0.132 4.210 4.340 0.003 0.000 0.210 15 L C 2.854 179.682 176.870 -0.070 0.000 1.081 15 L CA 1.416 56.158 54.840 -0.163 0.000 0.752 15 L CB -0.477 41.453 42.059 -0.215 0.000 0.896 15 L HN 0.181 nan 8.230 nan 0.000 0.433 16 R N 0.675 121.162 120.500 -0.023 0.000 2.055 16 R HA -0.147 4.195 4.340 0.003 0.000 0.228 16 R C 2.355 178.669 176.300 0.022 0.000 1.143 16 R CA 1.360 57.482 56.100 0.037 0.000 0.945 16 R CB -0.068 30.317 30.300 0.141 0.000 0.841 16 R HN 0.178 nan 8.270 nan 0.000 0.429 17 K N 0.319 120.734 120.400 0.024 0.000 2.113 17 K HA -0.172 4.150 4.320 0.003 0.000 0.208 17 K C 1.431 178.028 176.600 -0.005 0.000 1.047 17 K CA 1.974 58.268 56.287 0.011 0.000 0.928 17 K CB 0.000 32.507 32.500 0.011 0.000 0.716 17 K HN 0.377 nan 8.250 nan 0.000 0.446 18 E N 0.125 120.314 120.200 -0.019 0.000 2.444 18 E HA 0.094 4.446 4.350 0.003 0.000 0.191 18 E C -0.646 175.939 176.600 -0.026 0.000 1.041 18 E CA -0.195 56.190 56.400 -0.025 0.000 0.883 18 E CB 0.362 30.040 29.700 -0.037 0.000 1.024 18 E HN 0.139 nan 8.360 nan 0.000 0.470 19 R N 0.175 120.663 120.500 -0.020 0.000 3.405 19 R HA -0.161 4.181 4.340 0.003 0.000 0.258 19 R C -0.567 175.719 176.300 -0.025 0.000 1.030 19 R CA 0.127 56.217 56.100 -0.017 0.000 0.691 19 R CB -2.148 28.146 30.300 -0.011 0.000 1.093 19 R HN -0.007 nan 8.270 nan 0.000 0.448 20 V N 1.489 121.380 119.914 -0.038 0.000 2.508 20 V HA 0.139 4.261 4.120 0.003 0.000 0.281 20 V C -1.558 174.515 176.094 -0.035 0.000 1.041 20 V CA -1.383 60.891 62.300 -0.043 0.000 1.016 20 V CB 1.125 32.907 31.823 -0.069 0.000 0.984 20 V HN 0.041 nan 8.190 nan 0.000 0.478 21 P HA 0.168 nan 4.420 nan 0.000 0.266 21 P C -0.553 176.736 177.300 -0.020 0.000 1.215 21 P CA 0.309 63.396 63.100 -0.020 0.000 0.763 21 P CB 0.555 32.246 31.700 -0.014 0.000 0.806 22 V N 0.884 120.784 119.914 -0.023 0.000 2.960 22 V HA 0.726 4.848 4.120 0.003 0.000 0.315 22 V C -0.368 175.706 176.094 -0.034 0.000 1.087 22 V CA -0.782 61.509 62.300 -0.015 0.000 0.982 22 V CB 2.380 34.195 31.823 -0.013 0.000 1.039 22 V HN 0.270 nan 8.190 nan 0.000 0.437 23 S N 3.083 118.765 115.700 -0.031 0.000 2.451 23 S HA 0.729 5.201 4.470 0.003 0.000 0.301 23 S C -0.436 174.073 174.600 -0.152 0.000 1.116 23 S CA -0.429 57.684 58.200 -0.144 0.000 1.093 23 S CB 0.960 64.066 63.200 -0.158 0.000 1.017 23 S HN 0.673 nan 8.310 nan 0.000 0.482 24 I N 3.563 123.989 120.570 -0.239 0.000 2.382 24 I HA 0.308 4.480 4.170 0.003 0.000 0.285 24 I C -1.292 174.694 176.117 -0.218 0.000 1.007 24 I CA -0.596 60.629 61.300 -0.126 0.000 1.142 24 I CB 0.973 38.942 38.000 -0.051 0.000 1.289 24 I HN 0.591 nan 8.210 nan 0.000 0.453 25 Y N 6.272 126.584 120.300 0.021 0.000 2.326 25 Y HA 0.425 4.977 4.550 0.003 0.000 0.337 25 Y C 0.276 176.189 175.900 0.021 0.000 1.023 25 Y CA -0.438 57.673 58.100 0.019 0.000 1.143 25 Y CB 1.080 39.548 38.460 0.014 0.000 1.183 25 Y HN 0.331 nan 8.280 nan 0.000 0.485 26 L N 3.266 124.574 121.223 0.141 0.000 2.399 26 L HA 0.187 4.529 4.340 0.003 0.000 0.266 26 L C 1.174 178.103 176.870 0.098 0.000 1.114 26 L CA -0.583 54.316 54.840 0.098 0.000 0.804 26 L CB 1.106 43.206 42.059 0.068 0.000 1.146 26 L HN 0.569 nan 8.230 nan 0.000 0.451 27 V N 1.489 121.447 119.914 0.074 0.000 2.453 27 V HA -0.288 3.834 4.120 0.003 0.000 0.252 27 V C 1.915 178.038 176.094 0.049 0.000 1.068 27 V CA 2.155 64.488 62.300 0.055 0.000 1.070 27 V CB -0.888 30.961 31.823 0.044 0.000 0.664 27 V HN 1.020 nan 8.190 nan 0.000 0.461 28 N N 0.632 119.362 118.700 0.050 0.000 2.521 28 N HA 0.143 4.885 4.740 0.003 0.000 0.188 28 N C 1.259 176.798 175.510 0.048 0.000 1.146 28 N CA 0.977 54.052 53.050 0.041 0.000 0.893 28 N CB 0.176 38.684 38.487 0.035 0.000 0.975 28 N HN 0.491 nan 8.380 nan 0.000 0.451 29 G N -0.806 108.035 108.800 0.068 0.000 2.157 29 G HA2 -0.200 3.762 3.960 0.003 0.000 0.239 29 G HA3 -0.200 3.762 3.960 0.003 0.000 0.239 29 G C -0.374 174.587 174.900 0.101 0.000 0.982 29 G CA 0.055 45.205 45.100 0.083 0.000 0.650 29 G HN 0.276 nan 8.290 nan 0.000 0.527 30 I N 0.711 121.331 120.570 0.083 0.000 2.440 30 I HA 0.436 4.608 4.170 0.003 0.000 0.294 30 I C 0.522 176.657 176.117 0.029 0.000 0.995 30 I CA -0.818 60.515 61.300 0.055 0.000 1.306 30 I CB 1.613 39.631 38.000 0.030 0.000 1.407 30 I HN 0.169 nan 8.210 nan 0.000 0.501 31 K N 6.794 127.173 120.400 -0.034 0.000 2.235 31 K HA 0.617 4.939 4.320 0.003 0.000 0.266 31 K C -1.399 175.089 176.600 -0.187 0.000 0.980 31 K CA -0.515 55.635 56.287 -0.229 0.000 0.849 31 K CB 1.105 33.437 32.500 -0.279 0.000 1.098 31 K HN 0.493 nan 8.250 nan 0.000 0.445 32 L N 3.167 124.261 121.223 -0.215 0.000 2.334 32 L HA 0.485 4.827 4.340 0.003 0.000 0.272 32 L C -0.235 176.542 176.870 -0.156 0.000 1.020 32 L CA -0.947 53.813 54.840 -0.133 0.000 0.812 32 L CB 1.894 43.904 42.059 -0.081 0.000 1.264 32 L HN 0.637 nan 8.230 nan 0.000 0.439 33 Q N 0.415 120.157 119.800 -0.097 0.000 2.345 33 Q HA 0.728 5.070 4.340 0.003 0.000 0.275 33 Q C -0.536 175.435 176.000 -0.048 0.000 1.063 33 Q CA -0.575 55.180 55.803 -0.081 0.000 0.819 33 Q CB 3.165 31.859 28.738 -0.072 0.000 1.356 33 Q HN 0.885 nan 8.270 nan 0.000 0.418 34 G N 1.072 109.848 108.800 -0.039 0.000 2.398 34 G HA2 0.096 4.058 3.960 0.003 0.000 0.251 34 G HA3 0.096 4.058 3.960 0.003 0.000 0.251 34 G C -1.833 173.054 174.900 -0.021 0.000 1.277 34 G CA -0.739 44.346 45.100 -0.025 0.000 0.927 34 G HN 0.405 nan 8.290 nan 0.000 0.477 35 Q N -0.386 119.406 119.800 -0.013 0.000 2.353 35 Q HA 0.605 4.947 4.340 0.003 0.000 0.268 35 Q C -0.410 175.591 176.000 0.001 0.000 1.045 35 Q CA -0.773 55.023 55.803 -0.010 0.000 0.811 35 Q CB 2.891 31.624 28.738 -0.008 0.000 1.305 35 Q HN 0.487 nan 8.270 nan 0.000 0.447 36 I N 2.504 123.076 120.570 0.004 0.000 2.578 36 I HA -0.098 4.074 4.170 0.003 0.000 0.286 36 I C 1.336 177.486 176.117 0.054 0.000 1.126 36 I CA 0.558 61.878 61.300 0.032 0.000 1.380 36 I CB 0.352 38.365 38.000 0.023 0.000 1.408 36 I HN 0.842 nan 8.210 nan 0.000 0.532 37 E N 4.093 124.325 120.200 0.054 0.000 2.102 37 E HA -0.018 4.334 4.350 0.003 0.000 0.190 37 E C 0.564 177.203 176.600 0.066 0.000 0.971 37 E CA 0.399 56.826 56.400 0.045 0.000 0.821 37 E CB 0.554 30.268 29.700 0.022 0.000 0.777 37 E HN 0.596 nan 8.360 nan 0.000 0.460 38 S N -1.829 113.928 115.700 0.095 0.000 2.656 38 S HA 0.602 5.074 4.470 0.003 0.000 0.273 38 S C -1.813 172.915 174.600 0.214 0.000 1.168 38 S CA -0.679 57.571 58.200 0.082 0.000 0.817 38 S CB 0.959 64.149 63.200 -0.017 0.000 1.146 38 S HN 0.257 nan 8.310 nan 0.000 0.475 39 F N 0.392 120.330 119.950 -0.020 0.000 2.773 39 F HA 0.824 5.352 4.527 0.002 0.000 0.314 39 F C -1.240 174.542 175.800 -0.028 0.000 1.160 39 F CA -0.810 57.178 58.000 -0.019 0.000 0.920 39 F CB 0.558 39.554 39.000 -0.006 0.000 1.323 39 F HN 0.647 nan 8.300 nan 0.000 0.457 40 D N -1.102 119.363 120.400 0.109 0.000 3.057 40 D HA 0.186 4.828 4.640 0.003 0.000 0.328 40 D C 0.226 176.545 176.300 0.032 0.000 1.317 40 D CA -0.378 53.607 54.000 -0.024 0.000 0.973 40 D CB 0.419 41.178 40.800 -0.068 0.000 1.424 40 D HN 0.620 nan 8.370 nan 0.000 0.569 41 Q N -1.331 118.362 119.800 -0.180 0.000 2.197 41 Q HA -0.066 4.276 4.340 0.003 0.000 0.207 41 Q C 0.961 176.723 176.000 -0.396 0.000 0.984 41 Q CA 1.694 57.267 55.803 -0.384 0.000 0.869 41 Q CB -0.174 28.089 28.738 -0.792 0.000 0.906 41 Q HN 0.437 nan 8.270 nan 0.000 0.426 42 F N -1.697 118.317 119.950 0.106 0.000 2.592 42 F HA 0.117 4.647 4.527 0.005 0.000 0.280 42 F C 0.773 176.610 175.800 0.062 0.000 1.083 42 F CA -0.286 57.781 58.000 0.112 0.000 1.365 42 F CB 0.422 39.496 39.000 0.123 0.000 1.100 42 F HN -0.171 nan 8.300 nan 0.000 0.633 43 V N -1.322 118.686 119.914 0.157 0.000 3.160 43 V HA 0.674 4.796 4.120 0.003 0.000 0.310 43 V C -0.865 175.267 176.094 0.063 0.000 1.181 43 V CA -1.328 60.969 62.300 -0.005 0.000 1.047 43 V CB 2.825 34.510 31.823 -0.229 0.000 1.068 43 V HN 0.002 nan 8.190 nan 0.000 0.441 44 I N 2.251 122.837 120.570 0.027 0.000 2.498 44 I HA 0.433 4.605 4.170 0.003 0.000 0.290 44 I C -0.709 175.424 176.117 0.027 0.000 1.032 44 I CA -0.579 60.768 61.300 0.078 0.000 1.073 44 I CB 2.056 40.091 38.000 0.060 0.000 1.251 44 I HN 0.617 nan 8.210 nan 0.000 0.426 45 L N 6.825 128.076 121.223 0.048 0.000 2.278 45 L HA 0.388 4.730 4.340 0.003 0.000 0.287 45 L C -1.126 175.758 176.870 0.023 0.000 1.072 45 L CA -0.593 54.258 54.840 0.019 0.000 0.819 45 L CB 0.911 42.980 42.059 0.017 0.000 1.176 45 L HN 0.465 nan 8.230 nan 0.000 0.435 46 L N 6.562 127.790 121.223 0.007 0.000 2.276 46 L HA 0.367 4.709 4.340 0.003 0.000 0.286 46 L C -0.283 176.586 176.870 -0.001 0.000 1.024 46 L CA -0.041 54.800 54.840 0.002 0.000 0.826 46 L CB 1.155 43.210 42.059 -0.006 0.000 1.211 46 L HN 0.518 nan 8.230 nan 0.000 0.422 47 K N 4.319 124.719 120.400 0.000 0.000 2.201 47 K HA 0.455 4.777 4.320 0.003 0.000 0.278 47 K C -0.725 175.871 176.600 -0.006 0.000 1.027 47 K CA -0.267 56.018 56.287 -0.002 0.000 0.909 47 K CB 0.857 33.357 32.500 0.001 0.000 1.062 47 K HN 0.811 nan 8.250 nan 0.000 0.465 48 N N 0.090 118.786 118.700 -0.007 0.000 3.364 48 N HA 0.059 4.801 4.740 0.003 0.000 0.294 48 N C 0.655 176.161 175.510 -0.007 0.000 1.562 48 N CA 0.106 53.151 53.050 -0.009 0.000 0.862 48 N CB 0.978 39.458 38.487 -0.013 0.000 1.691 48 N HN 0.509 nan 8.380 nan 0.000 0.572 49 T N -1.781 112.769 114.554 -0.007 0.000 2.714 49 T HA -0.164 4.188 4.350 0.003 0.000 0.268 49 T C 0.833 175.531 174.700 -0.004 0.000 1.036 49 T CA 1.903 64.000 62.100 -0.005 0.000 1.148 49 T CB -0.915 67.950 68.868 -0.005 0.000 0.856 49 T HN 0.561 nan 8.240 nan 0.000 0.462 50 V N -1.267 118.645 119.914 -0.005 0.000 2.531 50 V HA 0.754 4.876 4.120 0.003 0.000 0.301 50 V C -0.208 175.884 176.094 -0.003 0.000 1.034 50 V CA -1.234 61.064 62.300 -0.003 0.000 0.865 50 V CB 1.848 33.670 31.823 -0.002 0.000 0.995 50 V HN 0.249 nan 8.190 nan 0.000 0.424 51 S N 4.068 119.767 115.700 -0.002 0.000 2.624 51 S HA 0.682 5.154 4.470 0.003 0.000 0.263 51 S C -0.246 174.353 174.600 -0.001 0.000 1.287 51 S CA -0.552 57.646 58.200 -0.002 0.000 0.990 51 S CB 0.812 64.011 63.200 -0.002 0.000 0.950 51 S HN 1.110 nan 8.310 nan 0.000 0.561 52 Q N 0.078 119.876 119.800 -0.003 0.000 2.594 52 Q HA 0.438 4.780 4.340 0.003 0.000 0.278 52 Q C -1.610 174.383 176.000 -0.012 0.000 0.961 52 Q CA -0.699 55.103 55.803 -0.002 0.000 0.844 52 Q CB 1.241 29.981 28.738 0.003 0.000 1.475 52 Q HN 0.621 nan 8.270 nan 0.000 0.389 53 M N 2.571 122.158 119.600 -0.022 0.000 2.129 53 M HA 0.471 4.953 4.480 0.003 0.000 0.348 53 M C -1.631 174.621 176.300 -0.081 0.000 1.116 53 M CA -0.728 54.529 55.300 -0.070 0.000 1.022 53 M CB 1.417 33.951 32.600 -0.111 0.000 1.599 53 M HN 0.589 nan 8.290 nan 0.000 0.449 54 V N 5.859 125.722 119.914 -0.085 0.000 2.398 54 V HA 0.300 4.422 4.120 0.003 0.000 0.286 54 V C -0.951 175.094 176.094 -0.083 0.000 1.026 54 V CA -0.653 61.632 62.300 -0.025 0.000 0.868 54 V CB 1.138 32.971 31.823 0.017 0.000 0.982 54 V HN 0.669 nan 8.190 nan 0.000 0.443 55 Y N 3.791 124.130 120.300 0.065 0.000 2.436 55 Y HA 0.176 4.727 4.550 0.003 0.000 0.336 55 Y C 1.642 177.594 175.900 0.087 0.000 1.049 55 Y CA -0.013 58.138 58.100 0.085 0.000 1.294 55 Y CB 0.790 39.291 38.460 0.067 0.000 1.179 55 Y HN 0.585 nan 8.280 nan 0.000 0.520 56 K N 2.571 123.100 120.400 0.216 0.000 2.152 56 K HA -0.195 4.127 4.320 0.003 0.000 0.206 56 K C 1.998 178.691 176.600 0.155 0.000 1.048 56 K CA 1.214 57.595 56.287 0.157 0.000 0.933 56 K CB -0.129 32.455 32.500 0.140 0.000 0.721 56 K HN 0.808 nan 8.250 nan 0.000 0.447 57 A N 1.173 124.112 122.820 0.198 0.000 2.178 57 A HA -0.068 4.254 4.320 0.003 0.000 0.218 57 A C 2.050 179.699 177.584 0.107 0.000 1.157 57 A CA 1.663 53.785 52.037 0.141 0.000 0.689 57 A CB -0.335 18.748 19.000 0.140 0.000 0.787 57 A HN 0.326 nan 8.150 nan 0.000 0.465 58 A N -0.972 121.925 122.820 0.129 0.000 2.348 58 A HA 0.483 4.805 4.320 0.003 0.000 0.224 58 A C 0.597 178.233 177.584 0.087 0.000 1.227 58 A CA -0.258 51.838 52.037 0.098 0.000 0.885 58 A CB -0.113 18.954 19.000 0.111 0.000 0.933 58 A HN 0.393 nan 8.150 nan 0.000 0.506 59 I N -0.118 120.505 120.570 0.088 0.000 2.395 59 I HA 0.145 4.317 4.170 0.003 0.000 0.289 59 I C 1.510 177.667 176.117 0.067 0.000 1.023 59 I CA -0.230 61.117 61.300 0.077 0.000 1.350 59 I CB 1.807 39.849 38.000 0.070 0.000 1.409 59 I HN 0.211 nan 8.210 nan 0.000 0.507 60 S N 3.548 119.296 115.700 0.079 0.000 2.355 60 S HA 0.080 4.552 4.470 0.003 0.000 0.216 60 S C 0.656 175.291 174.600 0.058 0.000 1.037 60 S CA 1.037 59.276 58.200 0.064 0.000 0.955 60 S CB 0.254 63.499 63.200 0.074 0.000 0.877 60 S HN 0.826 nan 8.310 nan 0.000 0.488 61 T N -0.672 113.944 114.554 0.103 0.000 2.916 61 T HA 0.686 5.038 4.350 0.003 0.000 0.305 61 T C -1.296 173.494 174.700 0.150 0.000 1.119 61 T CA -0.757 61.400 62.100 0.096 0.000 1.008 61 T CB 1.707 70.618 68.868 0.071 0.000 1.129 61 T HN -0.039 nan 8.240 nan 0.000 0.480 62 V N 2.509 122.491 119.914 0.113 0.000 2.357 62 V HA 0.524 4.646 4.120 0.003 0.000 0.284 62 V C -0.410 175.790 176.094 0.176 0.000 1.018 62 V CA -0.684 61.700 62.300 0.141 0.000 0.841 62 V CB 1.418 33.326 31.823 0.141 0.000 0.991 62 V HN 0.877 nan 8.190 nan 0.000 0.437 63 V N 7.757 127.782 119.914 0.185 0.000 2.304 63 V HA 0.353 4.475 4.120 0.003 0.000 0.278 63 V C -2.360 173.807 176.094 0.122 0.000 1.018 63 V CA -1.939 60.467 62.300 0.176 0.000 0.814 63 V CB 1.419 33.386 31.823 0.240 0.000 1.021 63 V HN 0.697 nan 8.190 nan 0.000 0.440 64 P HA 0.135 nan 4.420 nan 0.000 0.271 64 P C 1.038 178.359 177.300 0.037 0.000 1.216 64 P CA -0.026 63.097 63.100 0.039 0.000 0.776 64 P CB 0.877 32.578 31.700 0.002 0.000 0.881 65 S N 2.576 118.286 115.700 0.017 0.000 2.423 65 S HA -0.106 4.366 4.470 0.003 0.000 0.231 65 S C 0.683 175.291 174.600 0.013 0.000 1.014 65 S CA 0.499 58.710 58.200 0.018 0.000 0.965 65 S CB -0.486 62.719 63.200 0.007 0.000 0.785 65 S HN 0.559 nan 8.310 nan 0.000 0.495 66 R N 0.321 120.823 120.500 0.003 0.000 2.795 66 R HA 0.770 5.113 4.340 0.003 0.000 0.275 66 R C -3.606 172.693 176.300 -0.001 0.000 0.981 66 R CA -2.336 53.765 56.100 0.002 0.000 0.917 66 R CB -0.913 29.384 30.300 -0.004 0.000 1.202 66 R HN -0.101 nan 8.270 nan 0.000 0.469 67 P HA 0.038 nan 4.420 nan 0.000 0.264 67 P C -0.819 176.477 177.300 -0.008 0.000 1.179 67 P CA -0.382 62.724 63.100 0.010 0.000 0.763 67 P CB 0.497 32.204 31.700 0.012 0.000 0.806 68 V N 0.657 120.566 119.914 -0.007 0.000 2.638 68 V HA 0.622 4.744 4.120 0.003 0.000 0.306 68 V C -0.388 175.702 176.094 -0.008 0.000 1.052 68 V CA -1.167 61.108 62.300 -0.041 0.000 0.885 68 V CB 2.032 33.773 31.823 -0.137 0.000 0.999 68 V HN 0.478 nan 8.190 nan 0.000 0.424 69 R N 3.837 124.331 120.500 -0.011 0.000 2.312 69 R HA 0.768 5.110 4.340 0.003 0.000 0.311 69 R C -1.482 174.823 176.300 0.008 0.000 1.004 69 R CA -0.621 55.485 56.100 0.009 0.000 0.902 69 R CB 1.437 31.741 30.300 0.006 0.000 1.073 69 R HN 0.813 nan 8.270 nan 0.000 0.457 70 L N 5.556 126.798 121.223 0.033 0.000 2.309 70 L HA 0.489 4.831 4.340 0.003 0.000 0.282 70 L C -1.585 175.303 176.870 0.030 0.000 1.036 70 L CA -1.630 53.233 54.840 0.038 0.000 0.806 70 L CB 1.051 43.158 42.059 0.080 0.000 1.220 70 L HN 0.725 nan 8.230 nan 0.000 0.429 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.113 63.100 0.022 0.000 0.800 71 P CB 0.000 31.712 31.700 0.020 0.000 0.726