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 1du3_1_H DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKXXXXXXXX XXXXXDCTPW DATA SEQUENCE SDI 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.514 174.600 -0.144 0.000 1.055 21 S CA 0.000 58.105 58.200 -0.157 0.000 1.107 21 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 22 S N 2.929 118.597 115.700 -0.052 0.000 2.608 22 S HA 0.337 4.807 4.470 0.000 0.000 0.261 22 S C -2.674 171.944 174.600 0.030 0.000 1.314 22 S CA -0.465 57.721 58.200 -0.023 0.000 0.992 22 S CB -0.082 63.113 63.200 -0.008 0.000 0.935 22 S HN 0.128 nan 8.310 nan 0.000 0.564 23 P HA -0.080 nan 4.420 nan 0.000 0.207 23 P C -0.688 176.672 177.300 0.101 0.000 0.945 23 P CA 0.621 63.768 63.100 0.079 0.000 1.033 23 P CB -0.361 31.368 31.700 0.049 0.000 1.023 24 S N 3.493 119.307 115.700 0.190 0.000 3.266 24 S HA 0.091 4.561 4.470 0.000 0.000 0.209 24 S C 0.309 174.929 174.600 0.034 0.000 1.409 24 S CA -0.187 58.096 58.200 0.138 0.000 1.179 24 S CB -0.943 62.421 63.200 0.274 0.000 1.218 24 S HN 0.439 nan 8.310 nan 0.000 0.514 25 E N -0.192 120.027 120.200 0.032 0.000 2.493 25 E HA -0.140 4.210 4.350 0.000 0.000 0.324 25 E C 0.604 177.226 176.600 0.037 0.000 0.983 25 E CA 0.369 56.771 56.400 0.003 0.000 0.972 25 E CB -1.388 28.276 29.700 -0.058 0.000 1.365 25 E HN 0.850 nan 8.360 nan 0.000 0.404 26 G N -0.284 108.550 108.800 0.056 0.000 2.212 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.266 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.266 26 G C 0.363 175.325 174.900 0.104 0.000 0.978 26 G CA 0.915 46.053 45.100 0.064 0.000 0.632 26 G HN 0.253 nan 8.290 nan 0.000 0.537 27 L N -0.684 120.639 121.223 0.167 0.000 2.303 27 L HA 0.762 5.102 4.340 0.000 0.000 0.266 27 L C 0.168 177.227 176.870 0.316 0.000 1.011 27 L CA -1.241 53.760 54.840 0.268 0.000 0.818 27 L CB 2.060 44.366 42.059 0.411 0.000 1.326 27 L HN 0.138 nan 8.230 nan 0.000 0.435 28 c N 1.098 119.814 118.600 0.194 0.000 2.455 28 c HA 0.493 5.063 4.570 0.000 0.000 0.320 28 c C -2.255 171.505 174.090 -0.551 0.000 1.226 28 c CA -1.351 54.934 56.329 -0.074 0.000 1.569 28 c CB 1.849 44.321 42.510 -0.063 0.000 2.200 28 c HN 0.473 nan 8.230 nan 0.000 0.491 29 P HA 0.107 nan 4.420 nan 0.000 0.268 29 P C -2.650 174.158 177.300 -0.820 0.000 1.208 29 P CA -0.784 61.220 63.100 -1.827 0.000 0.777 29 P CB -0.485 30.486 31.700 -1.215 0.000 0.875 30 P HA -0.024 nan 4.420 nan 0.000 0.261 30 P C 1.042 178.317 177.300 -0.043 0.000 1.173 30 P CA 1.765 64.712 63.100 -0.257 0.000 0.760 30 P CB -0.332 31.254 31.700 -0.190 0.000 0.783 31 G N 0.908 109.715 108.800 0.013 0.000 2.159 31 G HA2 -0.142 3.818 3.960 0.000 0.000 0.227 31 G HA3 -0.142 3.818 3.960 0.000 0.000 0.227 31 G C 0.013 174.781 174.900 -0.220 0.000 0.986 31 G CA -0.428 44.654 45.100 -0.030 0.000 0.651 31 G HN 0.717 nan 8.290 nan 0.000 0.523 32 H N -0.994 118.007 119.070 -0.114 0.000 2.943 32 H HA 0.644 5.200 4.556 -0.000 0.000 0.323 32 H C -0.500 174.789 175.328 -0.065 0.000 1.296 32 H CA -0.156 55.803 56.048 -0.148 0.000 1.155 32 H CB 1.957 31.600 29.762 -0.199 0.000 1.882 32 H HN 0.581 nan 8.280 nan 0.000 0.553 33 H N -1.103 118.007 119.070 0.067 0.000 2.865 33 H HA 0.386 4.942 4.556 0.000 0.000 0.362 33 H C -0.858 174.461 175.328 -0.014 0.000 1.114 33 H CA -0.750 55.300 56.048 0.004 0.000 1.208 33 H CB 0.848 30.588 29.762 -0.037 0.000 1.727 33 H HN 0.550 nan 8.280 nan 0.000 0.534 34 I N 2.216 122.877 120.570 0.150 0.000 3.161 34 I HA 0.054 4.224 4.170 0.000 0.000 0.284 34 I C 0.662 176.850 176.117 0.118 0.000 1.252 34 I CA 0.621 61.974 61.300 0.088 0.000 1.374 34 I CB 0.523 38.560 38.000 0.062 0.000 1.359 34 I HN 0.972 nan 8.210 nan 0.000 0.606 35 S N 3.992 119.721 115.700 0.048 0.000 2.719 35 S HA 0.322 4.792 4.470 0.000 0.000 0.285 35 S C 0.833 175.423 174.600 -0.017 0.000 1.137 35 S CA -0.673 57.541 58.200 0.024 0.000 1.012 35 S CB 1.307 64.511 63.200 0.008 0.000 1.134 35 S HN 0.631 nan 8.310 nan 0.000 0.544 36 E N 1.829 122.007 120.200 -0.037 0.000 2.012 36 E HA -0.200 4.150 4.350 0.000 0.000 0.197 36 E C 1.860 178.451 176.600 -0.016 0.000 1.007 36 E CA 1.918 58.295 56.400 -0.039 0.000 0.816 36 E CB -0.752 28.928 29.700 -0.033 0.000 0.762 36 E HN 0.906 nan 8.360 nan 0.000 0.451 37 D N -0.788 119.607 120.400 -0.008 0.000 2.117 37 D HA -0.128 4.512 4.640 0.000 0.000 0.198 37 D C 1.375 177.677 176.300 0.003 0.000 0.982 37 D CA 1.498 55.497 54.000 -0.001 0.000 0.828 37 D CB 0.008 40.809 40.800 0.001 0.000 0.967 37 D HN 0.360 nan 8.370 nan 0.000 0.464 38 G N 1.146 109.948 108.800 0.005 0.000 2.184 38 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 38 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 38 G C 0.965 175.873 174.900 0.013 0.000 0.995 38 G CA 0.216 45.323 45.100 0.012 0.000 0.651 38 G HN 0.418 nan 8.290 nan 0.000 0.511 39 R N 0.830 121.335 120.500 0.008 0.000 2.334 39 R HA 0.200 4.540 4.340 0.000 0.000 0.220 39 R C -0.728 175.574 176.300 0.003 0.000 0.917 39 R CA 0.668 56.772 56.100 0.007 0.000 1.073 39 R CB 0.071 30.373 30.300 0.005 0.000 1.056 39 R HN 0.439 nan 8.270 nan 0.000 0.506 40 D N -1.012 119.387 120.400 -0.000 0.000 2.570 40 D HA 0.219 4.859 4.640 0.000 0.000 0.244 40 D C -1.162 175.125 176.300 -0.022 0.000 1.178 40 D CA -0.398 53.596 54.000 -0.011 0.000 0.881 40 D CB 2.349 43.142 40.800 -0.013 0.000 1.453 40 D HN -0.002 nan 8.370 nan 0.000 0.447 41 c N 1.712 120.289 118.600 -0.039 0.000 2.437 41 c HA 0.424 4.994 4.570 0.000 0.000 0.307 41 c C 0.062 174.119 174.090 -0.055 0.000 1.093 41 c CA -0.723 55.571 56.329 -0.059 0.000 1.463 41 c CB -1.099 41.350 42.510 -0.102 0.000 1.926 41 c HN 0.357 nan 8.230 nan 0.000 0.420 42 I N 2.863 123.301 120.570 -0.220 0.000 2.575 42 I HA 0.283 4.453 4.170 0.000 0.000 0.285 42 I C 1.091 176.970 176.117 -0.395 0.000 1.085 42 I CA 0.859 61.975 61.300 -0.306 0.000 1.403 42 I CB 0.709 38.444 38.000 -0.441 0.000 1.409 42 I HN 0.683 nan 8.210 nan 0.000 0.557 43 S N 4.818 120.352 115.700 -0.276 0.000 2.681 43 S HA 0.439 4.909 4.470 0.000 0.000 0.270 43 S C -0.259 174.180 174.600 -0.269 0.000 1.209 43 S CA -0.824 57.106 58.200 -0.450 0.000 0.988 43 S CB 0.907 63.780 63.200 -0.545 0.000 1.006 43 S HN 0.664 nan 8.310 nan 0.000 0.558 44 c N 2.486 120.966 118.600 -0.201 0.000 2.435 44 c HA 0.534 5.104 4.570 0.000 0.000 0.375 44 c C 0.455 174.543 174.090 -0.004 0.000 1.281 44 c CA -0.670 55.643 56.329 -0.027 0.000 1.963 44 c CB -0.255 42.257 42.510 0.003 0.000 2.490 44 c HN 1.001 nan 8.230 nan 0.000 0.557 45 K N 3.050 123.472 120.400 0.037 0.000 2.447 45 K HA -0.001 4.319 4.320 0.000 0.000 0.281 45 K C -0.525 176.120 176.600 0.075 0.000 1.031 45 K CA 0.258 56.579 56.287 0.057 0.000 1.019 45 K CB 0.017 32.550 32.500 0.054 0.000 0.918 45 K HN 0.643 nan 8.250 nan 0.000 0.476 46 Y N 4.335 124.630 120.300 -0.008 0.000 2.526 46 Y HA 0.279 4.829 4.550 0.000 0.000 0.330 46 Y C 1.462 177.371 175.900 0.016 0.000 1.156 46 Y CA 1.643 59.745 58.100 0.003 0.000 1.419 46 Y CB 0.622 39.075 38.460 -0.011 0.000 1.250 46 Y HN 0.933 nan 8.280 nan 0.000 0.540 47 G N 1.812 110.287 108.800 -0.541 0.000 2.268 47 G HA2 -0.383 3.577 3.960 0.000 0.000 0.240 47 G HA3 -0.383 3.577 3.960 0.000 0.000 0.240 47 G C 0.560 175.389 174.900 -0.118 0.000 1.010 47 G CA 1.145 46.053 45.100 -0.320 0.000 0.618 47 G HN 1.048 nan 8.290 nan 0.000 0.516 48 Q N 0.278 120.040 119.800 -0.064 0.000 2.385 48 Q HA 0.468 4.808 4.340 0.000 0.000 0.195 48 Q C 1.137 177.122 176.000 -0.025 0.000 0.977 48 Q CA 1.715 57.503 55.803 -0.026 0.000 0.856 48 Q CB -0.230 28.507 28.738 -0.002 0.000 0.986 48 Q HN 0.867 nan 8.270 nan 0.000 0.558 49 D N -2.218 118.170 120.400 -0.021 0.000 2.553 49 D HA 0.579 5.219 4.640 0.000 0.000 0.249 49 D C -0.438 175.882 176.300 0.034 0.000 1.062 49 D CA -0.488 53.478 54.000 -0.056 0.000 1.085 49 D CB 1.490 42.239 40.800 -0.085 0.000 1.350 49 D HN 0.614 nan 8.370 nan 0.000 0.575 50 Y N -2.766 117.521 120.300 -0.022 0.000 2.689 50 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 50 Y C -1.488 174.407 175.900 -0.007 0.000 1.208 50 Y CA -1.060 57.020 58.100 -0.033 0.000 1.055 50 Y CB 1.700 40.126 38.460 -0.057 0.000 1.304 50 Y HN 0.563 nan 8.280 nan 0.000 0.455 51 S N 0.106 115.989 115.700 0.303 0.000 2.562 51 S HA 0.413 4.883 4.470 0.000 0.000 0.274 51 S C -0.672 174.005 174.600 0.130 0.000 1.160 51 S CA 0.102 58.419 58.200 0.195 0.000 0.933 51 S CB 1.467 64.722 63.200 0.091 0.000 1.100 51 S HN 1.542 nan 8.310 nan 0.000 0.468 52 T N 1.573 116.158 114.554 0.050 0.000 3.296 52 T HA 0.431 4.781 4.350 0.000 0.000 0.285 52 T C -0.429 173.974 174.700 -0.495 0.000 1.014 52 T CA -0.167 61.800 62.100 -0.221 0.000 0.920 52 T CB -0.399 68.282 68.868 -0.311 0.000 1.143 52 T HN 0.774 nan 8.240 nan 0.000 0.522 53 H N -0.914 118.190 119.070 0.058 0.000 3.037 53 H HA 0.182 4.738 4.556 0.000 0.000 0.336 53 H C -1.173 174.187 175.328 0.053 0.000 1.323 53 H CA -1.206 54.903 56.048 0.101 0.000 1.159 53 H CB 0.254 30.103 29.762 0.144 0.000 1.882 53 H HN 0.227 nan 8.280 nan 0.000 0.535 54 W N 2.881 124.289 121.300 0.180 0.000 2.385 54 W HA 0.071 4.731 4.660 -0.000 0.000 0.336 54 W C 0.699 177.286 176.519 0.114 0.000 1.351 54 W CA 0.713 58.123 57.345 0.109 0.000 1.295 54 W CB -0.060 29.442 29.460 0.070 0.000 1.239 54 W HN 0.581 nan 8.180 nan 0.000 0.565 55 N N 0.355 119.173 118.700 0.196 0.000 2.494 55 N HA 0.411 5.151 4.740 0.000 0.000 0.270 55 N C -1.131 174.456 175.510 0.128 0.000 1.285 55 N CA -1.002 52.143 53.050 0.159 0.000 0.812 55 N CB 1.706 40.274 38.487 0.134 0.000 1.557 55 N HN 0.189 nan 8.380 nan 0.000 0.487 56 D N 0.164 120.628 120.400 0.107 0.000 2.643 56 D HA 0.191 4.831 4.640 0.000 0.000 0.244 56 D C -0.298 176.041 176.300 0.064 0.000 1.257 56 D CA -0.277 53.772 54.000 0.082 0.000 0.831 56 D CB -0.130 40.711 40.800 0.069 0.000 1.043 56 D HN 0.406 nan 8.370 nan 0.000 0.488 57 L N 0.682 121.951 121.223 0.077 0.000 2.455 57 L HA 0.144 4.484 4.340 0.000 0.000 0.272 57 L C 1.407 178.270 176.870 -0.011 0.000 1.174 57 L CA -0.305 54.567 54.840 0.053 0.000 0.869 57 L CB 1.290 43.392 42.059 0.072 0.000 1.130 57 L HN 0.042 nan 8.230 nan 0.000 0.474 58 L N 3.430 124.584 121.223 -0.115 0.000 2.418 58 L HA 0.092 4.432 4.340 0.000 0.000 0.218 58 L C -0.173 176.100 176.870 -0.995 0.000 1.125 58 L CA 0.764 55.355 54.840 -0.415 0.000 0.835 58 L CB 0.084 41.897 42.059 -0.410 0.000 0.953 58 L HN 0.388 nan 8.230 nan 0.000 0.454 59 F N -2.433 117.307 119.950 -0.350 0.000 2.578 59 F HA 0.320 4.847 4.527 0.000 0.000 0.311 59 F C 0.275 175.928 175.800 -0.246 0.000 1.094 59 F CA -1.063 56.677 58.000 -0.433 0.000 0.923 59 F CB 0.904 39.757 39.000 -0.245 0.000 1.230 59 F HN -0.303 nan 8.300 nan 0.000 0.450 60 c N 2.489 121.084 118.600 -0.008 0.000 2.639 60 c HA 0.413 4.983 4.570 0.000 0.000 0.360 60 c C 0.394 174.410 174.090 -0.124 0.000 1.351 60 c CA -0.814 55.519 56.329 0.008 0.000 2.408 60 c CB 0.226 42.776 42.510 0.066 0.000 2.517 60 c HN 0.521 nan 8.230 nan 0.000 0.696 61 L N 2.790 123.816 121.223 -0.329 0.000 2.331 61 L HA 0.326 4.666 4.340 0.000 0.000 0.278 61 L C 0.858 177.332 176.870 -0.661 0.000 1.106 61 L CA -0.255 54.277 54.840 -0.513 0.000 0.824 61 L CB 0.041 41.683 42.059 -0.694 0.000 1.142 61 L HN 0.627 nan 8.230 nan 0.000 0.443 62 R N 0.985 121.276 120.500 -0.348 0.000 2.738 62 R HA 0.196 4.536 4.340 0.000 0.000 0.268 62 R C -0.546 175.674 176.300 -0.133 0.000 1.062 62 R CA -0.217 55.760 56.100 -0.205 0.000 1.158 62 R CB 0.724 30.958 30.300 -0.111 0.000 1.046 62 R HN 0.667 nan 8.270 nan 0.000 0.493 63 c N 0.389 119.007 118.600 0.030 0.000 2.362 63 c HA 0.397 4.967 4.570 0.000 0.000 0.363 63 c C 0.664 174.810 174.090 0.093 0.000 1.220 63 c CA -0.487 55.953 56.329 0.185 0.000 2.379 63 c CB 1.383 43.963 42.510 0.116 0.000 2.351 63 c HN 0.624 nan 8.230 nan 0.000 0.582 64 T N 1.009 115.619 114.554 0.093 0.000 2.922 64 T HA 0.648 4.998 4.350 0.000 0.000 0.285 64 T C 0.313 175.024 174.700 0.019 0.000 1.005 64 T CA -0.338 61.790 62.100 0.046 0.000 1.061 64 T CB 0.736 69.630 68.868 0.044 0.000 1.007 64 T HN 0.831 nan 8.240 nan 0.000 0.502 65 R N 0.570 121.074 120.500 0.007 0.000 2.547 65 R HA 0.514 4.854 4.340 0.000 0.000 0.280 65 R C 0.123 176.421 176.300 -0.004 0.000 1.630 65 R CA -0.934 55.165 56.100 -0.002 0.000 1.470 65 R CB -1.237 29.060 30.300 -0.005 0.000 1.178 65 R HN 1.006 nan 8.270 nan 0.000 0.591 66 c N 3.158 121.755 118.600 -0.005 0.000 2.155 66 c HA -0.025 4.545 4.570 0.000 0.000 0.392 66 c C 0.658 174.742 174.090 -0.011 0.000 1.524 66 c CA -0.743 55.581 56.329 -0.008 0.000 1.479 66 c CB -0.775 41.728 42.510 -0.010 0.000 2.559 66 c HN 0.796 nan 8.230 nan 0.000 0.581 67 D N 2.559 122.951 120.400 -0.014 0.000 2.346 67 D HA 0.079 4.719 4.640 0.000 0.000 0.249 67 D C 1.042 177.331 176.300 -0.018 0.000 1.308 67 D CA 0.107 54.098 54.000 -0.016 0.000 0.987 67 D CB 0.145 40.934 40.800 -0.019 0.000 1.114 67 D HN 0.746 nan 8.370 nan 0.000 0.529 68 S N -1.657 114.032 115.700 -0.019 0.000 2.754 68 S HA 0.205 4.675 4.470 0.000 0.000 0.223 68 S C 1.175 175.761 174.600 -0.024 0.000 0.951 68 S CA -0.206 57.982 58.200 -0.019 0.000 0.954 68 S CB -0.207 62.983 63.200 -0.017 0.000 0.780 68 S HN 0.641 nan 8.310 nan 0.000 0.509 69 G N 0.227 109.010 108.800 -0.028 0.000 3.528 69 G HA2 0.356 4.316 3.960 0.000 0.000 0.266 69 G HA3 0.356 4.316 3.960 0.000 0.000 0.266 69 G C -0.105 174.771 174.900 -0.039 0.000 1.004 69 G CA -0.462 44.617 45.100 -0.035 0.000 0.853 69 G HN 0.488 nan 8.290 nan 0.000 0.501 70 E N -0.319 119.862 120.200 -0.033 0.000 2.320 70 E HA 0.616 4.966 4.350 0.000 0.000 0.264 70 E C -1.009 175.573 176.600 -0.030 0.000 0.923 70 E CA -1.062 55.317 56.400 -0.034 0.000 0.796 70 E CB 3.001 32.685 29.700 -0.027 0.000 1.262 70 E HN 0.122 nan 8.360 nan 0.000 0.428 71 V N -2.023 117.871 119.914 -0.032 0.000 2.823 71 V HA 0.470 4.590 4.120 0.000 0.000 0.312 71 V C -0.552 175.529 176.094 -0.021 0.000 1.072 71 V CA -0.913 61.371 62.300 -0.027 0.000 0.937 71 V CB 1.819 33.622 31.823 -0.033 0.000 1.013 71 V HN 0.745 nan 8.190 nan 0.000 0.430 72 E N 1.889 122.081 120.200 -0.015 0.000 2.180 72 E HA 0.298 4.648 4.350 0.000 0.000 0.283 72 E C -0.004 176.591 176.600 -0.008 0.000 1.061 72 E CA -0.594 55.800 56.400 -0.011 0.000 0.861 72 E CB 1.494 31.188 29.700 -0.009 0.000 1.056 72 E HN 0.734 nan 8.360 nan 0.000 0.407 73 L N 2.938 124.159 121.223 -0.004 0.000 2.162 73 L HA 0.069 4.409 4.340 0.000 0.000 0.205 73 L C 0.091 176.964 176.870 0.004 0.000 1.086 73 L CA 1.072 55.914 54.840 0.003 0.000 0.778 73 L CB 0.170 42.240 42.059 0.017 0.000 0.928 73 L HN 0.351 nan 8.230 nan 0.000 0.446 74 S N -0.119 115.579 115.700 -0.003 0.000 2.619 74 S HA 0.521 4.991 4.470 0.000 0.000 0.280 74 S C -2.685 171.902 174.600 -0.023 0.000 1.150 74 S CA -1.176 57.018 58.200 -0.009 0.000 0.978 74 S CB 2.107 65.299 63.200 -0.013 0.000 1.041 74 S HN -0.111 nan 8.310 nan 0.000 0.485 75 P HA 0.202 nan 4.420 nan 0.000 0.275 75 P C -0.366 176.888 177.300 -0.077 0.000 1.270 75 P CA -0.545 62.534 63.100 -0.035 0.000 0.791 75 P CB 0.515 32.213 31.700 -0.003 0.000 1.089 76 c N 1.094 119.617 118.600 -0.128 0.000 2.347 76 c HA 0.545 5.115 4.570 0.000 0.000 0.353 76 c C 0.947 174.860 174.090 -0.295 0.000 1.273 76 c CA 0.265 56.486 56.329 -0.181 0.000 1.861 76 c CB -1.046 41.391 42.510 -0.123 0.000 2.420 76 c HN 0.762 nan 8.230 nan 0.000 0.542 77 T N 1.405 115.838 114.554 -0.201 0.000 2.870 77 T HA 0.417 4.767 4.350 0.000 0.000 0.277 77 T C 0.938 175.605 174.700 -0.056 0.000 1.000 77 T CA 0.239 62.275 62.100 -0.107 0.000 0.982 77 T CB 1.039 69.932 68.868 0.041 0.000 1.249 77 T HN 0.697 nan 8.240 nan 0.000 0.589 78 T N -1.254 113.348 114.554 0.081 0.000 3.361 78 T HA 0.177 4.527 4.350 0.000 0.000 0.251 78 T C 1.143 175.884 174.700 0.067 0.000 1.131 78 T CA 0.545 62.693 62.100 0.080 0.000 1.001 78 T CB -1.138 67.770 68.868 0.066 0.000 1.003 78 T HN 0.976 nan 8.240 nan 0.000 0.558 79 T N -2.331 112.233 114.554 0.017 0.000 3.412 79 T HA 0.341 4.691 4.350 0.000 0.000 0.305 79 T C 0.011 174.614 174.700 -0.161 0.000 0.892 79 T CA -0.773 61.311 62.100 -0.026 0.000 0.936 79 T CB 0.201 69.045 68.868 -0.039 0.000 1.202 79 T HN 0.388 nan 8.240 nan 0.000 0.621 80 R N 1.113 121.431 120.500 -0.304 0.000 2.515 80 R HA 0.401 4.741 4.340 0.000 0.000 0.278 80 R C -1.111 174.752 176.300 -0.729 0.000 1.107 80 R CA -0.483 55.343 56.100 -0.457 0.000 0.945 80 R CB 1.315 31.478 30.300 -0.228 0.000 1.219 80 R HN 0.313 nan 8.270 nan 0.000 0.434 81 N N 1.144 119.219 118.700 -1.041 0.000 2.307 81 N HA -0.065 4.675 4.740 0.000 0.000 0.230 81 N C -0.001 175.336 175.510 -0.288 0.000 1.297 81 N CA 0.470 53.069 53.050 -0.751 0.000 0.884 81 N CB 0.782 39.055 38.487 -0.356 0.000 1.115 81 N HN 0.610 nan 8.380 nan 0.000 0.436 82 T N -0.513 113.962 114.554 -0.131 0.000 2.701 82 T HA 0.206 4.556 4.350 0.000 0.000 0.303 82 T C -0.284 174.382 174.700 -0.056 0.000 1.030 82 T CA -0.434 61.619 62.100 -0.078 0.000 1.010 82 T CB 0.466 69.311 68.868 -0.039 0.000 1.007 82 T HN 0.123 nan 8.240 nan 0.000 0.532 83 V N 1.704 121.599 119.914 -0.032 0.000 2.524 83 V HA 0.390 4.510 4.120 0.000 0.000 0.297 83 V C -0.038 176.056 176.094 0.000 0.000 1.035 83 V CA -1.074 61.220 62.300 -0.011 0.000 0.867 83 V CB 0.816 32.636 31.823 -0.004 0.000 1.004 83 V HN 1.197 nan 8.190 nan 0.000 0.426 84 c N 3.832 122.436 118.600 0.007 0.000 2.358 84 c HA 0.861 5.431 4.570 0.000 0.000 0.354 84 c C -0.001 174.091 174.090 0.003 0.000 1.183 84 c CA -0.530 55.799 56.329 0.001 0.000 2.150 84 c CB 1.182 43.691 42.510 -0.001 0.000 2.361 84 c HN 0.958 nan 8.230 nan 0.000 0.535 85 Q N 0.424 120.212 119.800 -0.021 0.000 2.320 85 Q HA 0.371 4.711 4.340 0.000 0.000 0.272 85 Q C -1.253 174.701 176.000 -0.077 0.000 1.023 85 Q CA -0.437 55.336 55.803 -0.050 0.000 0.855 85 Q CB 1.538 30.233 28.738 -0.072 0.000 1.367 85 Q HN 0.888 nan 8.270 nan 0.000 0.406 86 c N 3.044 121.585 118.600 -0.098 0.000 2.597 86 c HA 0.014 4.584 4.570 0.000 0.000 0.412 86 c C 0.845 174.877 174.090 -0.096 0.000 1.348 86 c CA 0.254 56.528 56.329 -0.091 0.000 1.769 86 c CB -0.550 41.906 42.510 -0.090 0.000 2.641 86 c HN 0.818 nan 8.230 nan 0.000 0.612 87 E N 0.880 121.039 120.200 -0.068 0.000 2.416 87 E HA 0.043 4.393 4.350 0.000 0.000 0.254 87 E C 0.295 176.859 176.600 -0.059 0.000 1.241 87 E CA -0.227 56.138 56.400 -0.059 0.000 0.969 87 E CB 0.356 30.031 29.700 -0.042 0.000 0.999 87 E HN 0.595 nan 8.360 nan 0.000 0.481 88 E N -0.050 120.119 120.200 -0.051 0.000 2.328 88 E HA 0.047 4.397 4.350 0.000 0.000 0.265 88 E C 0.256 176.844 176.600 -0.020 0.000 1.057 88 E CA 0.776 57.151 56.400 -0.043 0.000 0.916 88 E CB 0.646 30.323 29.700 -0.037 0.000 0.993 88 E HN 0.785 nan 8.360 nan 0.000 0.446 89 G N 3.141 111.939 108.800 -0.003 0.000 2.255 89 G HA2 -0.207 3.753 3.960 0.000 0.000 0.196 89 G HA3 -0.207 3.753 3.960 0.000 0.000 0.196 89 G C 0.232 175.173 174.900 0.068 0.000 0.998 89 G CA 0.107 45.222 45.100 0.026 0.000 0.656 89 G HN 0.639 nan 8.290 nan 0.000 0.490 90 T N -0.529 114.057 114.554 0.053 0.000 2.909 90 T HA 0.777 5.127 4.350 0.000 0.000 0.299 90 T C -0.420 174.342 174.700 0.102 0.000 1.073 90 T CA -0.384 61.757 62.100 0.067 0.000 0.999 90 T CB 2.405 71.242 68.868 -0.053 0.000 1.098 90 T HN 1.365 nan 8.240 nan 0.000 0.477 91 F N -0.251 119.673 119.950 -0.044 0.000 2.594 91 F HA 0.945 5.472 4.527 0.000 0.000 0.335 91 F C -0.222 175.579 175.800 0.001 0.000 1.058 91 F CA -1.783 56.196 58.000 -0.036 0.000 0.981 91 F CB 1.410 40.415 39.000 0.009 0.000 1.289 91 F HN 0.846 nan 8.300 nan 0.000 0.490 92 R N 0.405 120.979 120.500 0.123 0.000 2.651 92 R HA 0.550 4.890 4.340 0.000 0.000 0.278 92 R C -1.565 174.862 176.300 0.212 0.000 1.010 92 R CA -0.527 55.590 56.100 0.030 0.000 0.896 92 R CB 2.482 32.799 30.300 0.030 0.000 1.211 92 R HN 0.985 nan 8.270 nan 0.000 0.456 93 E N 0.596 120.891 120.200 0.159 0.000 2.446 93 E HA 0.189 4.539 4.350 0.000 0.000 0.267 93 E C -0.058 176.611 176.600 0.115 0.000 0.955 93 E CA -0.972 55.544 56.400 0.193 0.000 0.842 93 E CB 0.808 30.657 29.700 0.248 0.000 1.504 93 E HN 0.554 nan 8.360 nan 0.000 0.438 94 E N -0.197 120.062 120.200 0.099 0.000 2.114 94 E HA -0.268 4.082 4.350 0.000 0.000 0.199 94 E C 0.251 176.881 176.600 0.052 0.000 1.008 94 E CA 1.946 58.384 56.400 0.064 0.000 0.810 94 E CB -0.006 29.724 29.700 0.049 0.000 0.739 94 E HN 0.475 nan 8.360 nan 0.000 0.456 95 D N -0.686 119.748 120.400 0.056 0.000 2.463 95 D HA 0.086 4.726 4.640 0.000 0.000 0.224 95 D C -0.532 175.788 176.300 0.032 0.000 1.174 95 D CA 0.335 54.360 54.000 0.041 0.000 0.829 95 D CB 0.957 41.782 40.800 0.041 0.000 0.993 95 D HN 0.105 nan 8.370 nan 0.000 0.497 96 S N -0.792 114.927 115.700 0.031 0.000 2.607 96 S HA 0.199 4.669 4.470 0.000 0.000 0.196 96 S C -2.263 172.331 174.600 -0.009 0.000 0.911 96 S CA -0.698 57.502 58.200 -0.001 0.000 1.133 96 S CB 1.078 64.263 63.200 -0.026 0.000 1.612 96 S HN -0.144 nan 8.310 nan 0.000 0.437 97 P HA 0.105 nan 4.420 nan 0.000 0.236 97 P C 0.929 178.226 177.300 -0.006 0.000 1.177 97 P CA 0.615 63.723 63.100 0.013 0.000 0.773 97 P CB 0.240 31.955 31.700 0.026 0.000 0.878 98 E N -0.795 119.394 120.200 -0.018 0.000 2.299 98 E HA 0.089 4.439 4.350 0.000 0.000 0.193 98 E C 0.823 177.399 176.600 -0.040 0.000 0.998 98 E CA 0.502 56.888 56.400 -0.023 0.000 0.851 98 E CB 0.140 29.828 29.700 -0.019 0.000 0.795 98 E HN 0.293 nan 8.360 nan 0.000 0.492 99 M N -1.151 118.410 119.600 -0.064 0.000 2.520 99 M HA 0.234 4.714 4.480 0.000 0.000 0.283 99 M C -1.728 174.489 176.300 -0.139 0.000 1.237 99 M CA -0.310 54.939 55.300 -0.085 0.000 0.885 99 M CB 1.984 34.536 32.600 -0.080 0.000 1.727 99 M HN -0.266 nan 8.290 nan 0.000 0.468 100 c N 3.618 122.132 118.600 -0.143 0.000 2.289 100 c HA 0.472 5.042 4.570 0.000 0.000 0.340 100 c C 0.065 173.989 174.090 -0.278 0.000 1.152 100 c CA -0.551 55.657 56.329 -0.202 0.000 1.650 100 c CB -1.383 41.051 42.510 -0.127 0.000 2.203 100 c HN 0.726 nan 8.230 nan 0.000 0.511 101 R N 2.758 122.945 120.500 -0.521 0.000 2.491 101 R HA 0.224 4.564 4.340 0.000 0.000 0.283 101 R C 0.435 176.486 176.300 -0.416 0.000 1.072 101 R CA -0.134 55.633 56.100 -0.555 0.000 1.048 101 R CB 0.969 30.756 30.300 -0.854 0.000 0.983 101 R HN 0.644 nan 8.270 nan 0.000 0.450 117 C N 1.144 120.420 119.300 -0.040 0.000 2.633 117 C HA 0.853 5.313 4.460 0.000 0.000 0.345 117 C C 0.543 175.517 174.990 -0.027 0.000 1.384 117 C CA 0.662 59.645 59.018 -0.059 0.000 2.418 117 C CB 0.249 27.959 27.740 -0.050 0.000 2.425 117 C HN 0.679 nan 8.230 nan 0.000 0.705 118 T N -1.166 113.367 114.554 -0.034 0.000 2.792 118 T HA 0.578 4.928 4.350 0.000 0.000 0.303 118 T C -2.535 172.027 174.700 -0.230 0.000 1.310 118 T CA -0.731 61.320 62.100 -0.082 0.000 1.007 118 T CB 1.481 70.497 68.868 0.246 0.000 1.335 118 T HN 0.470 nan 8.240 nan 0.000 0.504 119 P HA 0.159 nan 4.420 nan 0.000 0.242 119 P C 0.251 177.309 177.300 -0.405 0.000 1.197 119 P CA 0.528 63.240 63.100 -0.647 0.000 0.765 119 P CB -0.057 31.059 31.700 -0.973 0.000 0.936 120 W N -0.052 121.323 121.300 0.126 0.000 2.190 120 W HA 0.422 5.082 4.660 -0.000 0.000 0.337 120 W C 0.032 176.626 176.519 0.124 0.000 0.911 120 W CA -0.539 56.894 57.345 0.148 0.000 1.925 120 W CB 0.022 29.531 29.460 0.082 0.000 1.134 120 W HN -0.045 nan 8.180 nan 0.000 0.536 121 S N 0.318 116.173 115.700 0.258 0.000 2.547 121 S HA 0.357 4.827 4.470 0.000 0.000 0.270 121 S C -1.715 172.567 174.600 -0.530 0.000 1.150 121 S CA -0.311 57.838 58.200 -0.084 0.000 0.850 121 S CB 2.823 66.055 63.200 0.055 0.000 1.118 121 S HN -0.079 nan 8.310 nan 0.000 0.461 122 D N 0.941 120.828 120.400 -0.855 0.000 2.437 122 D HA 0.579 5.219 4.640 0.000 0.000 0.259 122 D C 0.854 176.956 176.300 -0.330 0.000 1.118 122 D CA -0.769 52.749 54.000 -0.804 0.000 1.017 122 D CB 0.825 41.073 40.800 -0.920 0.000 1.120 122 D HN 0.721 nan 8.370 nan 0.000 0.541 123 I N 0.000 120.445 120.570 -0.208 0.000 2.984 123 I HA 0.000 4.170 4.170 0.000 0.000 0.288 123 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 123 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494