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_I 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 0.000 174.583 174.600 -0.029 0.000 1.055 21 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 21 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 22 S N 2.022 117.700 115.700 -0.038 0.000 2.634 22 S HA 0.794 5.264 4.470 0.000 0.000 0.296 22 S C -2.946 171.649 174.600 -0.008 0.000 1.104 22 S CA -1.150 57.039 58.200 -0.018 0.000 0.920 22 S CB 1.931 65.132 63.200 0.001 0.000 1.111 22 S HN 0.257 nan 8.310 nan 0.000 0.493 23 P HA 0.355 nan 4.420 nan 0.000 0.290 23 P C -1.272 176.102 177.300 0.122 0.000 1.275 23 P CA -0.581 62.569 63.100 0.085 0.000 0.841 23 P CB 1.239 32.981 31.700 0.069 0.000 1.042 24 S N 2.448 118.285 115.700 0.227 0.000 2.399 24 S HA 0.117 4.587 4.470 0.000 0.000 0.301 24 S C 0.183 174.813 174.600 0.051 0.000 1.093 24 S CA -0.217 58.056 58.200 0.120 0.000 1.077 24 S CB -0.880 62.360 63.200 0.066 0.000 0.980 24 S HN 0.415 nan 8.310 nan 0.000 0.494 25 E N 3.196 123.410 120.200 0.024 0.000 2.252 25 E HA -0.228 4.122 4.350 0.000 0.000 0.218 25 E C 0.820 177.434 176.600 0.024 0.000 1.253 25 E CA 0.953 57.356 56.400 0.005 0.000 0.705 25 E CB -2.060 27.620 29.700 -0.032 0.000 1.172 25 E HN 1.401 nan 8.360 nan 0.000 0.369 26 G N -1.190 107.637 108.800 0.045 0.000 2.143 26 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 26 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 26 G C -0.012 174.941 174.900 0.089 0.000 0.981 26 G CA 0.475 45.606 45.100 0.052 0.000 0.665 26 G HN 0.244 nan 8.290 nan 0.000 0.528 27 L N -0.546 120.764 121.223 0.144 0.000 2.409 27 L HA 0.748 5.088 4.340 0.000 0.000 0.262 27 L C 0.026 177.086 176.870 0.316 0.000 0.992 27 L CA -0.688 54.298 54.840 0.243 0.000 0.817 27 L CB 2.221 44.468 42.059 0.313 0.000 1.350 27 L HN 0.186 nan 8.230 nan 0.000 0.411 28 c N 2.904 121.611 118.600 0.178 0.000 2.411 28 c HA 0.629 5.199 4.570 0.000 0.000 0.330 28 c C -2.204 171.609 174.090 -0.462 0.000 1.224 28 c CA -1.361 54.913 56.329 -0.091 0.000 1.770 28 c CB 1.529 43.990 42.510 -0.082 0.000 2.297 28 c HN 0.487 nan 8.230 nan 0.000 0.507 29 P HA 0.133 nan 4.420 nan 0.000 0.268 29 P C -2.523 174.324 177.300 -0.755 0.000 1.208 29 P CA -0.714 61.382 63.100 -1.673 0.000 0.777 29 P CB -0.451 30.420 31.700 -1.382 0.000 0.875 30 P HA -0.104 nan 4.420 nan 0.000 0.271 30 P C 1.120 178.424 177.300 0.006 0.000 1.212 30 P CA 1.361 64.344 63.100 -0.196 0.000 0.788 30 P CB -0.283 31.329 31.700 -0.147 0.000 0.865 31 G N -0.698 108.130 108.800 0.047 0.000 2.162 31 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 31 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 31 G C 0.078 174.918 174.900 -0.101 0.000 0.976 31 G CA 0.087 45.202 45.100 0.026 0.000 0.655 31 G HN 0.814 nan 8.290 nan 0.000 0.533 32 H N -0.909 118.088 119.070 -0.122 0.000 2.966 32 H HA 0.610 5.166 4.556 0.000 0.000 0.330 32 H C -0.353 174.925 175.328 -0.085 0.000 1.292 32 H CA -0.337 55.622 56.048 -0.148 0.000 1.127 32 H CB 1.884 31.523 29.762 -0.205 0.000 1.863 32 H HN 0.557 nan 8.280 nan 0.000 0.543 33 H N -0.230 118.867 119.070 0.045 0.000 2.980 33 H HA 0.436 4.992 4.556 0.000 0.000 0.367 33 H C -1.159 174.150 175.328 -0.032 0.000 1.206 33 H CA -0.776 55.261 56.048 -0.017 0.000 1.126 33 H CB 2.394 32.121 29.762 -0.059 0.000 1.838 33 H HN 0.485 nan 8.280 nan 0.000 0.552 34 I N 1.595 122.248 120.570 0.139 0.000 3.211 34 I HA 0.132 4.302 4.170 0.000 0.000 0.297 34 I C 0.552 176.717 176.117 0.081 0.000 1.095 34 I CA 0.017 61.350 61.300 0.056 0.000 1.239 34 I CB 1.156 39.184 38.000 0.046 0.000 1.455 34 I HN 0.791 nan 8.210 nan 0.000 0.630 35 S N 2.343 118.046 115.700 0.005 0.000 2.681 35 S HA 0.350 4.820 4.470 0.000 0.000 0.299 35 S C 0.721 175.307 174.600 -0.023 0.000 1.113 35 S CA -0.459 57.733 58.200 -0.013 0.000 1.013 35 S CB 1.595 64.779 63.200 -0.026 0.000 1.076 35 S HN 0.680 nan 8.310 nan 0.000 0.534 36 E N 1.257 121.435 120.200 -0.036 0.000 2.049 36 E HA -0.210 4.140 4.350 0.000 0.000 0.198 36 E C 1.322 177.916 176.600 -0.010 0.000 1.007 36 E CA 2.435 58.819 56.400 -0.027 0.000 0.809 36 E CB -0.368 29.320 29.700 -0.021 0.000 0.749 36 E HN 0.825 nan 8.360 nan 0.000 0.450 37 D N -1.742 118.654 120.400 -0.007 0.000 2.363 37 D HA -0.021 4.619 4.640 0.000 0.000 0.220 37 D C 1.306 177.607 176.300 0.001 0.000 0.994 37 D CA 0.896 54.895 54.000 -0.002 0.000 0.890 37 D CB -0.165 40.634 40.800 -0.002 0.000 0.906 37 D HN 0.384 nan 8.370 nan 0.000 0.530 38 G N 1.634 110.434 108.800 -0.000 0.000 2.175 38 G HA2 -0.428 3.532 3.960 0.000 0.000 0.265 38 G HA3 -0.428 3.532 3.960 0.000 0.000 0.265 38 G C 1.166 176.069 174.900 0.006 0.000 0.979 38 G CA 0.619 45.722 45.100 0.006 0.000 0.663 38 G HN 0.438 nan 8.290 nan 0.000 0.533 39 R N 0.470 120.970 120.500 0.000 0.000 2.153 39 R HA 0.243 4.583 4.340 0.000 0.000 0.218 39 R C 0.477 176.774 176.300 -0.005 0.000 1.072 39 R CA 1.735 57.835 56.100 -0.000 0.000 0.990 39 R CB 0.113 30.412 30.300 -0.002 0.000 0.889 39 R HN 0.675 nan 8.270 nan 0.000 0.452 40 D N -2.737 117.655 120.400 -0.014 0.000 2.592 40 D HA 0.307 4.947 4.640 0.000 0.000 0.263 40 D C -1.424 174.849 176.300 -0.046 0.000 1.132 40 D CA -0.742 53.243 54.000 -0.025 0.000 0.996 40 D CB 1.719 42.503 40.800 -0.027 0.000 1.442 40 D HN -0.097 nan 8.370 nan 0.000 0.486 41 c N 1.301 119.867 118.600 -0.057 0.000 2.321 41 c HA 0.525 5.095 4.570 0.000 0.000 0.323 41 c C -0.409 173.621 174.090 -0.099 0.000 1.191 41 c CA -0.673 55.605 56.329 -0.085 0.000 1.455 41 c CB -1.135 41.330 42.510 -0.076 0.000 2.083 41 c HN 0.400 nan 8.230 nan 0.000 0.442 42 I N 2.536 122.927 120.570 -0.300 0.000 2.823 42 I HA 0.355 4.525 4.170 0.000 0.000 0.290 42 I C 0.945 176.856 176.117 -0.342 0.000 1.091 42 I CA 0.600 61.711 61.300 -0.315 0.000 1.365 42 I CB 0.781 38.538 38.000 -0.404 0.000 1.427 42 I HN 0.663 nan 8.210 nan 0.000 0.583 43 S N 3.576 119.110 115.700 -0.277 0.000 2.617 43 S HA 0.467 4.937 4.470 0.000 0.000 0.283 43 S C -0.348 174.118 174.600 -0.222 0.000 1.189 43 S CA -0.720 57.225 58.200 -0.425 0.000 1.036 43 S CB 0.746 63.695 63.200 -0.419 0.000 1.014 43 S HN 0.658 nan 8.310 nan 0.000 0.522 44 c N 3.173 121.660 118.600 -0.189 0.000 2.539 44 c HA 0.433 5.003 4.570 0.000 0.000 0.392 44 c C 0.299 174.381 174.090 -0.013 0.000 1.269 44 c CA -0.752 55.558 56.329 -0.031 0.000 2.250 44 c CB -0.240 42.264 42.510 -0.011 0.000 2.584 44 c HN 0.887 nan 8.230 nan 0.000 0.589 45 K N 2.028 122.448 120.400 0.034 0.000 2.383 45 K HA 0.155 4.475 4.320 0.000 0.000 0.286 45 K C -0.303 176.347 176.600 0.083 0.000 1.051 45 K CA 0.091 56.414 56.287 0.061 0.000 0.974 45 K CB 0.037 32.575 32.500 0.064 0.000 0.968 45 K HN 0.592 nan 8.250 nan 0.000 0.475 46 Y N 1.784 122.085 120.300 0.002 0.000 2.597 46 Y HA 0.138 4.688 4.550 0.000 0.000 0.336 46 Y C 1.596 177.507 175.900 0.018 0.000 1.216 46 Y CA 1.653 59.758 58.100 0.008 0.000 1.463 46 Y CB 0.411 38.867 38.460 -0.006 0.000 1.303 46 Y HN 0.883 nan 8.280 nan 0.000 0.576 47 G N 3.296 111.981 108.800 -0.191 0.000 2.284 47 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 47 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 47 G C 0.881 175.791 174.900 0.016 0.000 0.997 47 G CA 0.933 46.042 45.100 0.015 0.000 0.621 47 G HN 0.694 nan 8.290 nan 0.000 0.534 48 Q N 0.464 120.281 119.800 0.028 0.000 2.412 48 Q HA 0.297 4.637 4.340 0.000 0.000 0.203 48 Q C 0.529 176.568 176.000 0.065 0.000 0.958 48 Q CA 0.727 56.557 55.803 0.045 0.000 0.823 48 Q CB 0.340 29.109 28.738 0.052 0.000 1.236 48 Q HN 0.574 nan 8.270 nan 0.000 0.580 49 D N -0.865 119.572 120.400 0.061 0.000 2.440 49 D HA 0.403 5.043 4.640 0.000 0.000 0.258 49 D C -0.690 175.671 176.300 0.101 0.000 1.092 49 D CA -0.466 53.570 54.000 0.061 0.000 1.016 49 D CB 0.791 41.591 40.800 0.000 0.000 1.141 49 D HN 0.388 nan 8.370 nan 0.000 0.552 50 Y N -3.404 116.876 120.300 -0.033 0.000 2.713 50 Y HA 0.629 5.180 4.550 0.000 0.000 0.335 50 Y C -1.783 174.105 175.900 -0.020 0.000 1.222 50 Y CA -1.202 56.866 58.100 -0.054 0.000 1.061 50 Y CB 1.086 39.486 38.460 -0.099 0.000 1.314 50 Y HN 0.610 nan 8.280 nan 0.000 0.453 51 S N -0.433 115.249 115.700 -0.029 0.000 2.603 51 S HA 0.359 4.829 4.470 0.000 0.000 0.274 51 S C -0.335 174.304 174.600 0.064 0.000 1.168 51 S CA -0.021 58.147 58.200 -0.054 0.000 0.963 51 S CB 1.302 64.481 63.200 -0.034 0.000 1.078 51 S HN 1.434 nan 8.310 nan 0.000 0.477 52 T N 0.373 114.936 114.554 0.014 0.000 3.069 52 T HA 0.272 4.622 4.350 0.000 0.000 0.252 52 T C 0.041 174.460 174.700 -0.469 0.000 1.053 52 T CA 0.258 62.234 62.100 -0.207 0.000 0.964 52 T CB -0.241 68.466 68.868 -0.268 0.000 1.005 52 T HN 0.776 nan 8.240 nan 0.000 0.532 53 H N -1.043 118.078 119.070 0.087 0.000 2.928 53 H HA 0.294 4.850 4.556 0.000 0.000 0.371 53 H C -0.895 174.503 175.328 0.115 0.000 1.186 53 H CA -1.309 54.813 56.048 0.124 0.000 1.134 53 H CB 0.451 30.301 29.762 0.147 0.000 1.824 53 H HN 0.230 nan 8.280 nan 0.000 0.554 54 W N 2.367 123.763 121.300 0.159 0.000 2.274 54 W HA 0.064 4.724 4.660 0.000 0.000 0.345 54 W C 0.817 177.390 176.519 0.091 0.000 1.265 54 W CA 0.986 58.381 57.345 0.083 0.000 1.293 54 W CB 0.149 29.639 29.460 0.051 0.000 1.175 54 W HN 0.753 nan 8.180 nan 0.000 0.577 55 N N -0.356 118.496 118.700 0.253 0.000 3.339 55 N HA 0.269 5.010 4.740 0.000 0.000 0.275 55 N C -1.370 174.218 175.510 0.130 0.000 1.514 55 N CA -0.672 52.482 53.050 0.173 0.000 0.879 55 N CB 1.125 39.694 38.487 0.138 0.000 1.557 55 N HN 0.209 nan 8.380 nan 0.000 0.524 56 D N -0.490 119.970 120.400 0.100 0.000 2.837 56 D HA 0.220 4.860 4.640 0.000 0.000 0.340 56 D C -0.743 175.595 176.300 0.064 0.000 1.451 56 D CA -0.204 53.843 54.000 0.077 0.000 0.798 56 D CB -0.476 40.363 40.800 0.065 0.000 1.169 56 D HN 0.499 nan 8.370 nan 0.000 0.449 57 L N 0.728 121.994 121.223 0.072 0.000 2.367 57 L HA 0.199 4.539 4.340 0.000 0.000 0.275 57 L C 1.505 178.375 176.870 -0.000 0.000 1.129 57 L CA -0.627 54.244 54.840 0.052 0.000 0.839 57 L CB 1.527 43.617 42.059 0.051 0.000 1.133 57 L HN 0.030 nan 8.230 nan 0.000 0.453 58 L N 3.442 124.608 121.223 -0.096 0.000 2.610 58 L HA 0.145 4.485 4.340 0.000 0.000 0.232 58 L C -0.352 175.758 176.870 -1.267 0.000 1.149 58 L CA 0.956 55.506 54.840 -0.484 0.000 0.872 58 L CB -0.569 41.189 42.059 -0.502 0.000 0.992 58 L HN 0.461 nan 8.230 nan 0.000 0.447 59 F N -2.864 116.801 119.950 -0.475 0.000 2.688 59 F HA 0.274 4.801 4.527 -0.000 0.000 0.308 59 F C 0.303 175.893 175.800 -0.350 0.000 1.117 59 F CA -1.087 56.537 58.000 -0.628 0.000 0.976 59 F CB 0.524 39.330 39.000 -0.323 0.000 1.291 59 F HN -0.335 nan 8.300 nan 0.000 0.439 60 c N 1.759 120.301 118.600 -0.097 0.000 2.563 60 c HA 0.588 5.158 4.570 0.000 0.000 0.358 60 c C 0.242 174.228 174.090 -0.174 0.000 1.336 60 c CA -0.892 55.380 56.329 -0.095 0.000 2.454 60 c CB 0.332 42.818 42.510 -0.040 0.000 2.448 60 c HN 0.537 nan 8.230 nan 0.000 0.670 61 L N 2.483 123.457 121.223 -0.415 0.000 2.305 61 L HA 0.392 4.732 4.340 0.000 0.000 0.281 61 L C 0.666 177.369 176.870 -0.277 0.000 1.085 61 L CA -0.341 54.247 54.840 -0.421 0.000 0.813 61 L CB -0.039 41.632 42.059 -0.647 0.000 1.157 61 L HN 0.593 nan 8.230 nan 0.000 0.436 62 R N 1.018 121.482 120.500 -0.060 0.000 2.784 62 R HA 0.160 4.500 4.340 0.000 0.000 0.266 62 R C -0.490 175.931 176.300 0.202 0.000 1.044 62 R CA -0.373 55.756 56.100 0.049 0.000 1.151 62 R CB 0.389 30.702 30.300 0.021 0.000 1.037 62 R HN 0.628 nan 8.270 nan 0.000 0.478 63 c N 1.278 119.985 118.600 0.178 0.000 2.539 63 c HA 0.211 4.781 4.570 0.000 0.000 0.392 63 c C 1.080 175.213 174.090 0.071 0.000 1.269 63 c CA -0.317 56.099 56.329 0.143 0.000 2.250 63 c CB 0.828 43.368 42.510 0.050 0.000 2.584 63 c HN 0.618 nan 8.230 nan 0.000 0.589 64 T N 1.884 116.460 114.554 0.037 0.000 2.788 64 T HA 0.301 4.651 4.350 0.000 0.000 0.287 64 T C 0.054 174.756 174.700 0.003 0.000 1.007 64 T CA -0.066 62.046 62.100 0.020 0.000 1.005 64 T CB 0.338 69.211 68.868 0.008 0.000 1.012 64 T HN 0.628 nan 8.240 nan 0.000 0.530 65 R N 0.165 120.666 120.500 0.002 0.000 2.473 65 R HA 0.383 4.723 4.340 0.000 0.000 0.303 65 R C -1.072 175.224 176.300 -0.006 0.000 1.002 65 R CA -0.496 55.603 56.100 -0.002 0.000 0.884 65 R CB 0.561 30.862 30.300 0.002 0.000 1.173 65 R HN 0.738 nan 8.270 nan 0.000 0.464 66 c N 3.636 122.230 118.600 -0.010 0.000 2.592 66 c HA 0.044 4.614 4.570 0.000 0.000 0.408 66 c C 0.565 174.646 174.090 -0.015 0.000 1.436 66 c CA -0.709 55.612 56.329 -0.014 0.000 1.595 66 c CB -1.471 41.029 42.510 -0.016 0.000 2.487 66 c HN 0.774 nan 8.230 nan 0.000 0.610 67 D N 2.239 122.628 120.400 -0.018 0.000 2.414 67 D HA 0.404 5.045 4.640 0.000 0.000 0.251 67 D C 0.307 176.593 176.300 -0.024 0.000 1.252 67 D CA -0.566 53.422 54.000 -0.020 0.000 0.999 67 D CB 0.330 41.117 40.800 -0.022 0.000 1.093 67 D HN 0.582 nan 8.370 nan 0.000 0.515 68 S N -1.400 114.286 115.700 -0.024 0.000 2.611 68 S HA 0.332 4.803 4.470 0.000 0.000 0.252 68 S C 1.766 176.345 174.600 -0.036 0.000 1.369 68 S CA -0.297 57.886 58.200 -0.027 0.000 0.975 68 S CB -0.378 62.807 63.200 -0.025 0.000 0.937 68 S HN 1.202 nan 8.310 nan 0.000 0.584 69 G N -0.444 108.332 108.800 -0.040 0.000 2.205 69 G HA2 -0.282 3.678 3.960 0.000 0.000 0.269 69 G HA3 -0.282 3.678 3.960 0.000 0.000 0.269 69 G C -0.184 174.680 174.900 -0.060 0.000 0.977 69 G CA 0.831 45.899 45.100 -0.053 0.000 0.652 69 G HN 0.734 nan 8.290 nan 0.000 0.539 70 E N -0.520 119.651 120.200 -0.049 0.000 2.248 70 E HA 0.523 4.873 4.350 0.000 0.000 0.267 70 E C -0.043 176.534 176.600 -0.039 0.000 0.877 70 E CA -0.724 55.647 56.400 -0.050 0.000 0.759 70 E CB 2.607 32.282 29.700 -0.040 0.000 1.182 70 E HN 0.345 nan 8.360 nan 0.000 0.418 71 V N 0.229 120.119 119.914 -0.040 0.000 2.612 71 V HA 0.382 4.502 4.120 0.000 0.000 0.301 71 V C 0.094 176.178 176.094 -0.018 0.000 1.046 71 V CA -0.906 61.377 62.300 -0.028 0.000 0.946 71 V CB 1.591 33.397 31.823 -0.029 0.000 1.003 71 V HN 0.700 nan 8.190 nan 0.000 0.459 72 E N 1.559 121.754 120.200 -0.010 0.000 2.001 72 E HA 0.324 4.674 4.350 0.000 0.000 0.279 72 E C -0.201 176.401 176.600 0.003 0.000 1.045 72 E CA -0.533 55.865 56.400 -0.004 0.000 0.833 72 E CB 1.051 30.750 29.700 -0.001 0.000 1.077 72 E HN 0.648 nan 8.360 nan 0.000 0.397 73 L N 3.159 124.386 121.223 0.007 0.000 2.591 73 L HA 0.144 4.484 4.340 0.000 0.000 0.228 73 L C 0.184 177.064 176.870 0.017 0.000 1.133 73 L CA 0.393 55.244 54.840 0.018 0.000 0.880 73 L CB 0.318 42.398 42.059 0.036 0.000 1.033 73 L HN 0.312 nan 8.230 nan 0.000 0.450 74 S N -0.509 115.195 115.700 0.007 0.000 2.596 74 S HA 0.350 4.820 4.470 0.000 0.000 0.305 74 S C -2.988 171.605 174.600 -0.012 0.000 1.086 74 S CA -0.985 57.216 58.200 0.002 0.000 0.909 74 S CB 1.160 64.358 63.200 -0.004 0.000 1.106 74 S HN -0.164 nan 8.310 nan 0.000 0.450 75 P HA 0.176 nan 4.420 nan 0.000 0.271 75 P C 0.063 177.319 177.300 -0.073 0.000 1.233 75 P CA -0.393 62.712 63.100 0.007 0.000 0.789 75 P CB 0.367 32.124 31.700 0.096 0.000 0.951 76 c N 3.171 121.693 118.600 -0.130 0.000 2.428 76 c HA 0.178 4.748 4.570 0.000 0.000 0.362 76 c C 1.555 175.341 174.090 -0.506 0.000 1.114 76 c CA 0.093 56.263 56.329 -0.265 0.000 1.473 76 c CB -2.420 39.964 42.510 -0.210 0.000 2.003 76 c HN 0.731 nan 8.230 nan 0.000 0.526 77 T N 1.906 116.207 114.554 -0.421 0.000 2.616 77 T HA -0.035 4.315 4.350 0.000 0.000 0.327 77 T C 1.278 175.642 174.700 -0.559 0.000 1.049 77 T CA 0.716 62.501 62.100 -0.526 0.000 1.022 77 T CB 0.540 69.317 68.868 -0.152 0.000 1.009 77 T HN 0.622 nan 8.240 nan 0.000 0.535 78 T N -0.587 113.732 114.554 -0.391 0.000 3.148 78 T HA 0.095 4.445 4.350 0.000 0.000 0.253 78 T C 1.468 176.157 174.700 -0.018 0.000 1.134 78 T CA 1.153 63.148 62.100 -0.175 0.000 1.051 78 T CB -0.890 67.950 68.868 -0.047 0.000 0.959 78 T HN 0.907 nan 8.240 nan 0.000 0.525 79 T N -2.453 112.080 114.554 -0.035 0.000 2.986 79 T HA 0.388 4.738 4.350 0.000 0.000 0.264 79 T C 0.589 175.276 174.700 -0.022 0.000 0.964 79 T CA -0.543 61.572 62.100 0.024 0.000 0.895 79 T CB 0.390 69.251 68.868 -0.012 0.000 1.163 79 T HN 0.052 nan 8.240 nan 0.000 0.517 80 R N 1.710 122.112 120.500 -0.163 0.000 2.534 80 R HA 0.522 4.862 4.340 0.000 0.000 0.301 80 R C -1.189 174.779 176.300 -0.553 0.000 0.961 80 R CA -0.511 55.425 56.100 -0.275 0.000 0.871 80 R CB 1.593 31.795 30.300 -0.164 0.000 1.170 80 R HN 0.151 nan 8.270 nan 0.000 0.446 81 N N 0.797 119.023 118.700 -0.789 0.000 2.444 81 N HA -0.035 4.705 4.740 0.000 0.000 0.255 81 N C -0.055 175.220 175.510 -0.391 0.000 1.255 81 N CA 0.345 52.869 53.050 -0.876 0.000 0.933 81 N CB 0.958 39.026 38.487 -0.699 0.000 1.143 81 N HN 0.583 nan 8.380 nan 0.000 0.453 82 T N 0.063 114.450 114.554 -0.279 0.000 2.680 82 T HA 0.231 4.581 4.350 0.000 0.000 0.314 82 T C -0.389 174.251 174.700 -0.099 0.000 1.045 82 T CA -0.318 61.693 62.100 -0.149 0.000 1.025 82 T CB 0.070 68.882 68.868 -0.094 0.000 1.000 82 T HN 0.118 nan 8.240 nan 0.000 0.535 83 V N 1.793 121.676 119.914 -0.052 0.000 2.524 83 V HA 0.396 4.517 4.120 0.000 0.000 0.297 83 V C -0.320 175.772 176.094 -0.003 0.000 1.035 83 V CA -0.983 61.305 62.300 -0.019 0.000 0.867 83 V CB 1.075 32.897 31.823 -0.001 0.000 1.004 83 V HN 1.163 nan 8.190 nan 0.000 0.426 84 c N 4.530 123.131 118.600 0.002 0.000 2.382 84 c HA 0.724 5.294 4.570 0.000 0.000 0.327 84 c C 0.052 174.141 174.090 -0.001 0.000 1.250 84 c CA -0.612 55.715 56.329 -0.004 0.000 1.707 84 c CB 1.118 43.621 42.510 -0.012 0.000 2.272 84 c HN 0.898 nan 8.230 nan 0.000 0.506 85 Q N 0.653 120.437 119.800 -0.027 0.000 2.413 85 Q HA 0.465 4.805 4.340 0.000 0.000 0.276 85 Q C -0.863 175.067 176.000 -0.115 0.000 1.099 85 Q CA -0.451 55.308 55.803 -0.073 0.000 0.814 85 Q CB 1.947 30.637 28.738 -0.081 0.000 1.379 85 Q HN 0.868 nan 8.270 nan 0.000 0.436 86 c N 2.079 120.571 118.600 -0.180 0.000 2.679 86 c HA 0.072 4.642 4.570 0.000 0.000 0.417 86 c C 0.666 174.667 174.090 -0.148 0.000 1.302 86 c CA 0.066 56.297 56.329 -0.163 0.000 1.973 86 c CB 0.076 42.469 42.510 -0.196 0.000 2.715 86 c HN 0.801 nan 8.230 nan 0.000 0.628 87 E N 1.658 121.793 120.200 -0.108 0.000 2.392 87 E HA 0.162 4.512 4.350 0.000 0.000 0.259 87 E C 0.031 176.582 176.600 -0.082 0.000 1.108 87 E CA -0.036 56.314 56.400 -0.084 0.000 0.916 87 E CB 0.514 30.176 29.700 -0.062 0.000 0.989 87 E HN 0.691 nan 8.360 nan 0.000 0.432 88 E N 1.667 121.829 120.200 -0.064 0.000 2.437 88 E HA 0.219 4.569 4.350 0.000 0.000 0.263 88 E C 0.785 177.367 176.600 -0.031 0.000 1.030 88 E CA 0.275 56.646 56.400 -0.049 0.000 0.934 88 E CB 0.316 29.996 29.700 -0.034 0.000 0.943 88 E HN 0.806 nan 8.360 nan 0.000 0.444 89 G N 2.167 110.960 108.800 -0.011 0.000 2.317 89 G HA2 -0.327 3.633 3.960 0.000 0.000 0.227 89 G HA3 -0.327 3.633 3.960 0.000 0.000 0.227 89 G C 0.492 175.411 174.900 0.031 0.000 1.042 89 G CA 0.397 45.502 45.100 0.009 0.000 0.623 89 G HN 1.007 nan 8.290 nan 0.000 0.509 90 T N -0.785 113.767 114.554 -0.003 0.000 2.938 90 T HA 0.866 5.216 4.350 0.000 0.000 0.285 90 T C -0.202 174.507 174.700 0.015 0.000 1.028 90 T CA 0.013 62.093 62.100 -0.034 0.000 1.005 90 T CB 2.454 71.249 68.868 -0.121 0.000 1.157 90 T HN 1.688 nan 8.240 nan 0.000 0.550 91 F N -1.678 118.211 119.950 -0.101 0.000 2.789 91 F HA 0.864 5.391 4.527 0.000 0.000 0.319 91 F C -0.545 175.199 175.800 -0.094 0.000 1.168 91 F CA -1.530 56.390 58.000 -0.133 0.000 0.934 91 F CB 1.343 40.294 39.000 -0.082 0.000 1.375 91 F HN 0.862 nan 8.300 nan 0.000 0.480 92 R N 0.163 120.758 120.500 0.157 0.000 3.228 92 R HA 0.811 5.151 4.340 0.000 0.000 0.229 92 R C -1.607 174.900 176.300 0.344 0.000 1.583 92 R CA -0.634 55.524 56.100 0.095 0.000 1.035 92 R CB 1.753 32.091 30.300 0.064 0.000 1.696 92 R HN 0.907 nan 8.270 nan 0.000 0.523 93 E N -1.367 118.970 120.200 0.229 0.000 2.374 93 E HA -0.023 4.327 4.350 0.000 0.000 0.281 93 E C -0.787 175.901 176.600 0.147 0.000 1.170 93 E CA -0.200 56.339 56.400 0.232 0.000 0.919 93 E CB 1.126 30.989 29.700 0.272 0.000 1.218 93 E HN 0.592 nan 8.360 nan 0.000 0.425 94 E N 1.347 121.621 120.200 0.124 0.000 2.007 94 E HA -0.274 4.077 4.350 0.000 0.000 0.203 94 E C 0.693 177.335 176.600 0.070 0.000 1.020 94 E CA 2.302 58.753 56.400 0.086 0.000 0.845 94 E CB -0.040 29.701 29.700 0.068 0.000 0.779 94 E HN 0.535 nan 8.360 nan 0.000 0.466 95 D N -0.239 120.201 120.400 0.067 0.000 2.311 95 D HA -0.090 4.550 4.640 0.000 0.000 0.212 95 D C 0.373 176.701 176.300 0.046 0.000 0.972 95 D CA 1.207 55.239 54.000 0.052 0.000 0.887 95 D CB -0.038 40.793 40.800 0.052 0.000 0.915 95 D HN 0.130 nan 8.370 nan 0.000 0.497 96 S N -0.312 115.421 115.700 0.055 0.000 2.139 96 S HA 0.310 4.780 4.470 0.000 0.000 0.183 96 S C -2.323 172.286 174.600 0.016 0.000 1.473 96 S CA -1.010 57.206 58.200 0.027 0.000 1.263 96 S CB 1.605 64.814 63.200 0.016 0.000 1.170 96 S HN -0.065 nan 8.310 nan 0.000 0.430 97 P HA 0.304 nan 4.420 nan 0.000 0.261 97 P C 0.667 177.967 177.300 0.001 0.000 1.352 97 P CA 0.132 63.245 63.100 0.022 0.000 0.891 97 P CB 0.462 32.186 31.700 0.040 0.000 1.383 98 E N -0.643 119.550 120.200 -0.013 0.000 2.216 98 E HA 0.212 4.563 4.350 0.000 0.000 0.192 98 E C 0.721 177.298 176.600 -0.039 0.000 0.973 98 E CA 0.881 57.269 56.400 -0.020 0.000 0.851 98 E CB 0.262 29.952 29.700 -0.017 0.000 0.804 98 E HN 0.246 nan 8.360 nan 0.000 0.477 99 M N -0.402 119.160 119.600 -0.063 0.000 2.421 99 M HA 0.194 4.675 4.480 0.000 0.000 0.287 99 M C -1.043 175.167 176.300 -0.151 0.000 1.183 99 M CA -0.665 54.581 55.300 -0.090 0.000 0.916 99 M CB 2.312 34.863 32.600 -0.082 0.000 1.701 99 M HN -0.146 nan 8.290 nan 0.000 0.470 100 c N 3.024 121.526 118.600 -0.163 0.000 2.657 100 c HA 0.232 4.802 4.570 0.000 0.000 0.404 100 c C 0.820 174.719 174.090 -0.319 0.000 1.369 100 c CA -0.222 55.962 56.329 -0.242 0.000 1.665 100 c CB -1.152 41.252 42.510 -0.176 0.000 2.453 100 c HN 0.681 nan 8.230 nan 0.000 0.599 101 R N 2.651 122.804 120.500 -0.578 0.000 2.457 101 R HA 0.371 4.711 4.340 0.000 0.000 0.284 101 R C 0.290 176.267 176.300 -0.538 0.000 1.024 101 R CA -0.559 55.184 56.100 -0.596 0.000 1.025 101 R CB 1.182 31.017 30.300 -0.775 0.000 1.063 101 R HN 0.670 nan 8.270 nan 0.000 0.493 117 C N 1.912 121.210 119.300 -0.003 0.000 2.349 117 C HA 0.610 5.070 4.460 0.000 0.000 0.348 117 C C 0.437 175.430 174.990 0.004 0.000 1.223 117 C CA 0.858 59.873 59.018 -0.005 0.000 1.746 117 C CB -1.828 25.927 27.740 0.025 0.000 2.360 117 C HN 0.586 nan 8.230 nan 0.000 0.533 118 T N 7.537 122.103 114.554 0.020 0.000 0.574 118 T HA -0.120 4.230 4.350 0.000 0.000 0.770 118 T C -1.733 172.897 174.700 -0.117 0.000 0.992 118 T CA 0.131 62.271 62.100 0.065 0.000 4.057 118 T CB -0.010 69.005 68.868 0.245 0.000 2.291 118 T HN 0.731 nan 8.240 nan 0.000 0.395 119 P HA 0.052 nan 4.420 nan 0.000 0.249 119 P C 0.425 177.145 177.300 -0.967 0.000 1.227 119 P CA 0.915 63.451 63.100 -0.940 0.000 0.753 119 P CB -0.141 30.715 31.700 -1.408 0.000 0.966 120 W N -2.051 119.326 121.300 0.128 0.000 1.948 120 W HA 0.457 5.117 4.660 0.000 0.000 0.300 120 W C 0.029 176.591 176.519 0.072 0.000 0.890 120 W CA -0.249 57.174 57.345 0.130 0.000 1.799 120 W CB 0.212 29.711 29.460 0.064 0.000 1.073 120 W HN -0.158 nan 8.180 nan 0.000 0.499 121 S N 0.726 116.470 115.700 0.074 0.000 2.580 121 S HA 0.165 4.635 4.470 0.000 0.000 0.281 121 S C -1.389 172.600 174.600 -1.019 0.000 1.129 121 S CA -0.396 57.558 58.200 -0.409 0.000 0.862 121 S CB 1.534 64.658 63.200 -0.127 0.000 1.090 121 S HN 0.032 nan 8.310 nan 0.000 0.451 122 D N 1.997 121.480 120.400 -1.528 0.000 2.360 122 D HA 0.393 5.033 4.640 0.000 0.000 0.242 122 D C 1.109 177.166 176.300 -0.405 0.000 1.184 122 D CA -0.081 53.277 54.000 -1.070 0.000 0.930 122 D CB 0.295 40.703 40.800 -0.654 0.000 1.161 122 D HN 0.590 nan 8.370 nan 0.000 0.447 123 I N 0.000 120.451 120.570 -0.198 0.000 2.984 123 I HA 0.000 4.170 4.170 0.000 0.000 0.288 123 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 123 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494