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 1im3_1_D DATA FIRST_RESID 43 DATA SEQUENCE PWFQIEDNRc YIDNGKLFAR GSIVGNMSRF VFDPKADYGG VGENLYVHAD DATA SEQUENCE DVEFVPGESL KWNVRNLDVM PIFETLALRL VLQGDVIWLR cVPEL 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.456 177.300 0.259 0.000 1.155 43 P CA 0.000 63.216 63.100 0.193 0.000 0.800 43 P CB 0.000 31.795 31.700 0.158 0.000 0.726 44 W N 2.822 124.186 121.300 0.107 0.000 3.029 44 W HA 0.839 5.499 4.660 0.001 0.000 0.339 44 W C -2.237 174.369 176.519 0.146 0.000 1.198 44 W CA -1.235 56.115 57.345 0.007 0.000 1.148 44 W CB 1.177 30.624 29.460 -0.022 0.000 1.451 44 W HN 0.335 nan 8.180 nan 0.000 0.564 45 F N 0.131 120.184 119.950 0.172 0.000 2.740 45 F HA 0.464 4.992 4.527 0.001 0.000 0.312 45 F C -1.762 174.154 175.800 0.194 0.000 1.121 45 F CA -1.206 56.736 58.000 -0.097 0.000 0.977 45 F CB 0.833 39.749 39.000 -0.140 0.000 1.265 45 F HN 0.529 nan 8.300 nan 0.000 0.443 46 Q N 2.777 122.822 119.800 0.409 0.000 2.315 46 Q HA 0.718 5.058 4.340 0.001 0.000 0.273 46 Q C -1.704 174.486 176.000 0.317 0.000 1.053 46 Q CA -1.054 54.953 55.803 0.340 0.000 0.817 46 Q CB 3.048 31.956 28.738 0.283 0.000 1.326 46 Q HN 0.807 nan 8.270 nan 0.000 0.423 47 I N 2.901 123.647 120.570 0.293 0.000 2.436 47 I HA 0.016 4.186 4.170 0.001 0.000 0.289 47 I C 0.795 177.001 176.117 0.150 0.000 1.083 47 I CA 0.082 61.520 61.300 0.231 0.000 1.372 47 I CB 0.729 38.874 38.000 0.242 0.000 1.408 47 I HN 0.826 nan 8.210 nan 0.000 0.516 48 E N 3.300 123.557 120.200 0.095 0.000 2.075 48 E HA -0.005 4.346 4.350 0.001 0.000 0.190 48 E C -0.145 176.466 176.600 0.019 0.000 0.969 48 E CA 0.635 57.064 56.400 0.049 0.000 0.815 48 E CB 0.354 30.062 29.700 0.014 0.000 0.776 48 E HN 0.640 nan 8.360 nan 0.000 0.457 49 D N -1.022 119.361 120.400 -0.029 0.000 2.596 49 D HA 0.290 4.930 4.640 0.001 0.000 0.262 49 D C -1.778 174.499 176.300 -0.039 0.000 1.210 49 D CA -0.736 53.239 54.000 -0.041 0.000 0.873 49 D CB 1.425 42.166 40.800 -0.099 0.000 1.408 49 D HN -0.061 nan 8.370 nan 0.000 0.441 50 N N 0.912 119.630 118.700 0.030 0.000 4.101 50 N HA 0.221 4.962 4.740 0.001 0.000 0.182 50 N C -1.907 173.705 175.510 0.171 0.000 1.306 50 N CA -0.274 52.877 53.050 0.168 0.000 0.883 50 N CB 0.404 39.065 38.487 0.289 0.000 1.686 50 N HN 0.438 nan 8.380 nan 0.000 0.801 51 R N 0.842 121.440 120.500 0.163 0.000 2.855 51 R HA 0.885 5.226 4.340 0.001 0.000 0.266 51 R C -0.939 175.487 176.300 0.210 0.000 1.034 51 R CA -0.725 55.478 56.100 0.172 0.000 0.944 51 R CB 1.599 31.980 30.300 0.135 0.000 1.219 51 R HN 0.659 nan 8.270 nan 0.000 0.474 52 c N -0.810 117.920 118.600 0.217 0.000 3.292 52 c HA 0.793 5.364 4.570 0.001 0.000 0.338 52 c C -1.779 172.459 174.090 0.246 0.000 1.323 52 c CA -1.273 55.167 56.329 0.185 0.000 1.232 52 c CB 0.813 43.435 42.510 0.188 0.000 1.517 52 c HN 0.950 nan 8.230 nan 0.000 0.470 53 Y N -1.052 119.342 120.300 0.157 0.000 2.592 53 Y HA 0.856 5.406 4.550 0.001 0.000 0.334 53 Y C -1.571 174.410 175.900 0.135 0.000 1.136 53 Y CA -1.913 56.258 58.100 0.118 0.000 1.042 53 Y CB 0.605 39.103 38.460 0.064 0.000 1.325 53 Y HN 0.817 nan 8.280 nan 0.000 0.457 54 I N 2.294 123.051 120.570 0.311 0.000 2.441 54 I HA 0.409 4.580 4.170 0.001 0.000 0.295 54 I C -1.333 174.963 176.117 0.298 0.000 0.994 54 I CA -0.492 60.934 61.300 0.210 0.000 1.144 54 I CB 1.953 40.010 38.000 0.095 0.000 1.314 54 I HN 0.742 nan 8.210 nan 0.000 0.445 55 D N 5.686 126.263 120.400 0.295 0.000 2.476 55 D HA 0.247 4.888 4.640 0.001 0.000 0.251 55 D C -0.496 175.912 176.300 0.179 0.000 1.291 55 D CA -0.198 53.939 54.000 0.228 0.000 0.939 55 D CB 0.541 41.478 40.800 0.229 0.000 1.221 55 D HN 0.387 nan 8.370 nan 0.000 0.567 56 N N 3.482 122.252 118.700 0.117 0.000 2.671 56 N HA -0.171 4.569 4.740 0.001 0.000 0.261 56 N C 0.792 176.352 175.510 0.084 0.000 1.053 56 N CA 1.466 54.570 53.050 0.089 0.000 0.732 56 N CB -0.844 37.691 38.487 0.081 0.000 0.887 56 N HN 0.970 nan 8.380 nan 0.000 0.546 57 G N -0.696 108.147 108.800 0.071 0.000 2.153 57 G HA2 -0.333 3.627 3.960 0.001 0.000 0.252 57 G HA3 -0.333 3.627 3.960 0.001 0.000 0.252 57 G C -0.046 174.868 174.900 0.024 0.000 0.994 57 G CA 1.008 46.135 45.100 0.046 0.000 0.698 57 G HN 0.596 nan 8.290 nan 0.000 0.521 58 K N -0.874 119.555 120.400 0.047 0.000 2.422 58 K HA 0.669 4.990 4.320 0.001 0.000 0.251 58 K C -0.827 175.751 176.600 -0.035 0.000 0.933 58 K CA -1.105 55.177 56.287 -0.007 0.000 0.798 58 K CB 2.452 34.985 32.500 0.055 0.000 1.238 58 K HN 0.127 nan 8.250 nan 0.000 0.428 59 L N 2.482 123.570 121.223 -0.225 0.000 2.325 59 L HA 0.565 4.906 4.340 0.001 0.000 0.279 59 L C -1.585 175.039 176.870 -0.411 0.000 1.054 59 L CA 0.055 54.731 54.840 -0.272 0.000 0.804 59 L CB 0.467 42.301 42.059 -0.375 0.000 1.200 59 L HN 0.494 nan 8.230 nan 0.000 0.436 60 F N 4.386 124.081 119.950 -0.425 0.000 2.536 60 F HA 0.766 5.293 4.527 0.001 0.000 0.322 60 F C -0.008 175.591 175.800 -0.336 0.000 1.144 60 F CA -0.398 57.315 58.000 -0.479 0.000 0.924 60 F CB 2.023 40.409 39.000 -1.023 0.000 1.181 60 F HN 0.663 nan 8.300 nan 0.000 0.438 61 A N 4.378 127.225 122.820 0.045 0.000 2.427 61 A HA 0.851 5.171 4.320 0.001 0.000 0.298 61 A C -1.252 176.492 177.584 0.266 0.000 1.036 61 A CA -0.762 51.393 52.037 0.196 0.000 0.701 61 A CB 1.776 20.948 19.000 0.286 0.000 1.250 61 A HN 0.808 nan 8.150 nan 0.000 0.412 62 R N 1.519 122.096 120.500 0.128 0.000 2.686 62 R HA 0.727 5.068 4.340 0.001 0.000 0.286 62 R C -0.181 175.783 176.300 -0.559 0.000 0.969 62 R CA 0.034 56.023 56.100 -0.184 0.000 0.898 62 R CB 2.163 32.408 30.300 -0.093 0.000 1.183 62 R HN 1.259 nan 8.270 nan 0.000 0.456 63 G N 0.185 108.102 108.800 -1.472 0.000 2.608 63 G HA2 0.473 4.433 3.960 0.001 0.000 0.291 63 G HA3 0.473 4.433 3.960 0.001 0.000 0.291 63 G C -1.768 172.193 174.900 -1.566 0.000 1.425 63 G CA -0.402 43.659 45.100 -1.731 0.000 0.787 63 G HN 0.518 nan 8.290 nan 0.000 0.484 64 S N -1.093 114.038 115.700 -0.949 0.000 2.537 64 S HA 0.755 5.225 4.470 0.001 0.000 0.271 64 S C -1.600 172.930 174.600 -0.116 0.000 1.148 64 S CA -0.653 57.290 58.200 -0.429 0.000 0.868 64 S CB 1.218 64.264 63.200 -0.257 0.000 1.115 64 S HN 0.687 nan 8.310 nan 0.000 0.461 65 I N 3.751 124.335 120.570 0.024 0.000 2.571 65 I HA 0.451 4.622 4.170 0.001 0.000 0.289 65 I C -0.516 175.630 176.117 0.049 0.000 1.115 65 I CA -1.008 60.358 61.300 0.110 0.000 1.045 65 I CB 2.146 40.255 38.000 0.182 0.000 1.238 65 I HN 0.578 nan 8.210 nan 0.000 0.424 66 V N 2.370 122.317 119.914 0.056 0.000 2.732 66 V HA 1.112 5.232 4.120 0.001 0.000 0.310 66 V C 0.126 176.059 176.094 -0.269 0.000 1.053 66 V CA -0.230 62.056 62.300 -0.023 0.000 0.957 66 V CB 1.330 33.220 31.823 0.111 0.000 1.018 66 V HN 1.000 nan 8.190 nan 0.000 0.452 67 G N 2.306 110.743 108.800 -0.605 0.000 2.313 67 G HA2 0.269 4.229 3.960 0.001 0.000 0.296 67 G HA3 0.269 4.229 3.960 0.001 0.000 0.296 67 G C -0.749 173.647 174.900 -0.840 0.000 1.356 67 G CA -0.221 44.028 45.100 -1.418 0.000 0.833 67 G HN 1.277 nan 8.290 nan 0.000 0.552 68 N N -0.609 117.572 118.700 -0.866 0.000 2.320 68 N HA 0.247 4.987 4.740 0.001 0.000 0.237 68 N C 0.381 175.830 175.510 -0.103 0.000 1.129 68 N CA -0.306 52.585 53.050 -0.265 0.000 0.854 68 N CB -0.127 38.355 38.487 -0.008 0.000 1.083 68 N HN 0.408 nan 8.380 nan 0.000 0.504 69 M N 0.619 120.177 119.600 -0.070 0.000 2.248 69 M HA 0.057 4.538 4.480 0.001 0.000 0.345 69 M C 1.382 177.821 176.300 0.232 0.000 1.243 69 M CA 0.033 55.395 55.300 0.102 0.000 1.090 69 M CB 0.586 33.294 32.600 0.181 0.000 1.683 69 M HN 0.281 nan 8.290 nan 0.000 0.450 70 S N 2.305 118.141 115.700 0.225 0.000 2.503 70 S HA 0.205 4.676 4.470 0.001 0.000 0.217 70 S C 0.483 175.329 174.600 0.411 0.000 0.999 70 S CA -0.298 58.061 58.200 0.265 0.000 0.914 70 S CB -0.019 63.265 63.200 0.140 0.000 0.782 70 S HN 0.782 nan 8.310 nan 0.000 0.520 71 R N -0.218 120.448 120.500 0.276 0.000 2.764 71 R HA 0.744 5.084 4.340 0.001 0.000 0.270 71 R C -1.429 174.789 176.300 -0.137 0.000 1.014 71 R CA -1.021 55.088 56.100 0.015 0.000 0.904 71 R CB 0.959 31.231 30.300 -0.048 0.000 1.236 71 R HN 0.290 nan 8.270 nan 0.000 0.466 72 F N -1.654 117.959 119.950 -0.562 0.000 2.741 72 F HA 0.756 5.283 4.527 0.000 0.000 0.313 72 F C -2.071 173.527 175.800 -0.337 0.000 1.153 72 F CA -1.201 56.520 58.000 -0.465 0.000 0.931 72 F CB 1.407 40.027 39.000 -0.634 0.000 1.335 72 F HN 0.245 nan 8.300 nan 0.000 0.460 73 V N 2.212 121.891 119.914 -0.392 0.000 2.623 73 V HA 0.401 4.521 4.120 0.001 0.000 0.304 73 V C -1.600 174.468 176.094 -0.043 0.000 1.054 73 V CA -0.550 61.514 62.300 -0.392 0.000 0.882 73 V CB 1.724 33.365 31.823 -0.304 0.000 1.002 73 V HN 0.767 nan 8.190 nan 0.000 0.424 74 F N 4.168 124.046 119.950 -0.119 0.000 2.361 74 F HA 0.635 5.162 4.527 0.001 0.000 0.364 74 F C -0.062 175.603 175.800 -0.225 0.000 1.117 74 F CA -0.494 57.443 58.000 -0.106 0.000 1.071 74 F CB 1.093 40.114 39.000 0.035 0.000 1.188 74 F HN 0.543 nan 8.300 nan 0.000 0.464 75 D N 8.809 128.820 120.400 -0.649 0.000 2.456 75 D HA 0.279 4.919 4.640 0.001 0.000 0.287 75 D C -2.885 172.991 176.300 -0.707 0.000 1.186 75 D CA -2.250 51.406 54.000 -0.573 0.000 0.916 75 D CB 1.008 41.522 40.800 -0.477 0.000 1.029 75 D HN 0.167 nan 8.370 nan 0.000 0.498 76 P HA 0.286 nan 4.420 nan 0.000 0.280 76 P C -0.747 176.326 177.300 -0.378 0.000 1.244 76 P CA -0.525 62.211 63.100 -0.608 0.000 0.784 76 P CB 1.486 32.842 31.700 -0.573 0.000 0.913 77 K N 1.584 121.828 120.400 -0.260 0.000 2.375 77 K HA 0.696 5.016 4.320 0.001 0.000 0.249 77 K C -0.541 175.984 176.600 -0.125 0.000 0.942 77 K CA -0.715 55.462 56.287 -0.183 0.000 0.806 77 K CB 2.075 34.504 32.500 -0.117 0.000 1.227 77 K HN 0.432 nan 8.250 nan 0.000 0.430 78 A N 1.586 124.306 122.820 -0.166 0.000 2.309 78 A HA 0.360 4.681 4.320 0.001 0.000 0.298 78 A C -0.915 176.287 177.584 -0.635 0.000 1.165 78 A CA -0.240 51.665 52.037 -0.221 0.000 0.821 78 A CB 0.366 19.317 19.000 -0.082 0.000 1.102 78 A HN 0.630 nan 8.150 nan 0.000 0.500 79 D N 1.639 121.580 120.400 -0.765 0.000 2.381 79 D HA 0.375 5.015 4.640 0.001 0.000 0.235 79 D C -0.884 175.094 176.300 -0.538 0.000 1.068 79 D CA -0.190 53.462 54.000 -0.580 0.000 0.832 79 D CB 0.648 41.229 40.800 -0.366 0.000 1.101 79 D HN 0.408 nan 8.370 nan 0.000 0.515 80 Y N 1.564 121.747 120.300 -0.196 0.000 2.583 80 Y HA 0.361 4.912 4.550 0.001 0.000 0.294 80 Y C 1.377 177.217 175.900 -0.101 0.000 1.170 80 Y CA -0.682 57.337 58.100 -0.135 0.000 1.265 80 Y CB 0.097 38.522 38.460 -0.059 0.000 1.119 80 Y HN 0.606 nan 8.280 nan 0.000 0.522 81 G N -0.053 108.737 108.800 -0.016 0.000 2.828 81 G HA2 0.207 4.167 3.960 0.001 0.000 0.262 81 G HA3 0.207 4.167 3.960 0.001 0.000 0.262 81 G C 0.809 175.700 174.900 -0.015 0.000 1.033 81 G CA 0.056 45.143 45.100 -0.021 0.000 1.248 81 G HN 1.106 nan 8.290 nan 0.000 0.551 82 G N -1.274 107.497 108.800 -0.048 0.000 2.659 82 G HA2 0.058 4.019 3.960 0.001 0.000 0.212 82 G HA3 0.058 4.019 3.960 0.001 0.000 0.212 82 G C 0.890 175.764 174.900 -0.043 0.000 1.226 82 G CA 1.161 46.235 45.100 -0.044 0.000 0.739 82 G HN 2.235 nan 8.290 nan 0.000 0.528 83 V N 1.205 121.112 119.914 -0.011 0.000 2.864 83 V HA 0.937 5.058 4.120 0.001 0.000 0.314 83 V C 0.554 176.624 176.094 -0.039 0.000 1.073 83 V CA 1.032 63.331 62.300 -0.001 0.000 0.956 83 V CB 1.698 33.553 31.823 0.053 0.000 1.023 83 V HN 1.727 nan 8.190 nan 0.000 0.435 84 G N 3.950 112.688 108.800 -0.103 0.000 2.871 84 G HA2 0.774 4.735 3.960 0.001 0.000 0.282 84 G HA3 0.774 4.735 3.960 0.001 0.000 0.282 84 G C -1.256 173.545 174.900 -0.165 0.000 1.212 84 G CA 0.005 44.907 45.100 -0.331 0.000 0.812 84 G HN 1.079 nan 8.290 nan 0.000 0.547 85 E N -0.884 119.182 120.200 -0.222 0.000 2.416 85 E HA 0.333 4.683 4.350 0.001 0.000 0.280 85 E C -1.570 174.954 176.600 -0.125 0.000 1.055 85 E CA -1.063 55.292 56.400 -0.076 0.000 0.825 85 E CB 0.801 30.534 29.700 0.054 0.000 1.312 85 E HN 0.217 nan 8.360 nan 0.000 0.452 86 N N 0.739 119.366 118.700 -0.121 0.000 2.479 86 N HA 0.284 5.024 4.740 0.001 0.000 0.257 86 N C -0.690 174.553 175.510 -0.444 0.000 1.232 86 N CA 0.074 52.945 53.050 -0.297 0.000 0.920 86 N CB 0.478 38.773 38.487 -0.320 0.000 1.105 86 N HN 0.377 nan 8.380 nan 0.000 0.444 87 L N 1.896 122.793 121.223 -0.543 0.000 2.331 87 L HA 0.442 4.783 4.340 0.001 0.000 0.275 87 L C -0.863 175.539 176.870 -0.780 0.000 1.022 87 L CA -0.849 53.725 54.840 -0.444 0.000 0.812 87 L CB 0.889 42.834 42.059 -0.189 0.000 1.257 87 L HN 0.426 nan 8.230 nan 0.000 0.435 88 Y N 1.449 121.754 120.300 0.008 0.000 2.331 88 Y HA 0.501 5.051 4.550 0.001 0.000 0.334 88 Y C -0.014 175.909 175.900 0.038 0.000 0.960 88 Y CA -1.032 57.078 58.100 0.017 0.000 1.130 88 Y CB 1.905 40.369 38.460 0.007 0.000 1.164 88 Y HN 0.240 nan 8.280 nan 0.000 0.458 89 V N 0.503 120.523 119.914 0.177 0.000 2.581 89 V HA 0.491 4.612 4.120 0.001 0.000 0.303 89 V C -0.048 176.129 176.094 0.138 0.000 1.041 89 V CA -0.749 61.641 62.300 0.150 0.000 0.907 89 V CB 1.576 33.495 31.823 0.161 0.000 0.994 89 V HN 0.856 nan 8.190 nan 0.000 0.442 90 H N 3.223 122.317 119.070 0.040 0.000 2.790 90 H HA 0.313 4.869 4.556 0.001 0.000 0.358 90 H C 1.266 176.603 175.328 0.014 0.000 1.103 90 H CA 0.674 56.736 56.048 0.024 0.000 1.426 90 H CB 2.073 31.837 29.762 0.005 0.000 1.424 90 H HN 1.021 nan 8.280 nan 0.000 0.599 91 A N 4.050 126.711 122.820 -0.265 0.000 2.024 91 A HA -0.183 4.137 4.320 0.001 0.000 0.220 91 A C 1.834 179.473 177.584 0.091 0.000 1.164 91 A CA 1.605 53.601 52.037 -0.069 0.000 0.643 91 A CB -0.157 18.767 19.000 -0.127 0.000 0.806 91 A HN 0.768 nan 8.150 nan 0.000 0.451 92 D N 0.267 120.874 120.400 0.345 0.000 2.310 92 D HA -0.072 4.568 4.640 0.001 0.000 0.212 92 D C 0.427 176.783 176.300 0.094 0.000 0.965 92 D CA 0.976 55.102 54.000 0.211 0.000 0.879 92 D CB -0.242 40.664 40.800 0.178 0.000 0.921 92 D HN 0.384 nan 8.370 nan 0.000 0.510 93 D N -0.367 120.085 120.400 0.087 0.000 2.328 93 D HA 0.054 4.694 4.640 0.001 0.000 0.221 93 D C -0.227 176.038 176.300 -0.057 0.000 1.072 93 D CA 0.141 54.152 54.000 0.019 0.000 0.850 93 D CB 0.821 41.638 40.800 0.028 0.000 0.922 93 D HN -0.016 nan 8.370 nan 0.000 0.516 94 V N 0.779 120.640 119.914 -0.089 0.000 2.577 94 V HA 0.325 4.445 4.120 0.001 0.000 0.303 94 V C -0.346 175.685 176.094 -0.104 0.000 1.042 94 V CA -0.828 61.355 62.300 -0.194 0.000 0.872 94 V CB 2.696 34.330 31.823 -0.315 0.000 0.998 94 V HN -0.137 nan 8.190 nan 0.000 0.423 95 E N 3.968 124.099 120.200 -0.115 0.000 2.218 95 E HA 0.479 4.829 4.350 0.001 0.000 0.263 95 E C -1.683 174.864 176.600 -0.088 0.000 0.879 95 E CA -0.532 55.826 56.400 -0.070 0.000 0.762 95 E CB 2.772 32.439 29.700 -0.056 0.000 1.166 95 E HN 0.511 nan 8.360 nan 0.000 0.415 96 F N 3.119 122.910 119.950 -0.265 0.000 2.482 96 F HA 0.426 4.953 4.527 0.000 0.000 0.331 96 F C -1.141 174.576 175.800 -0.138 0.000 1.115 96 F CA -0.959 56.846 58.000 -0.325 0.000 0.955 96 F CB 1.225 39.933 39.000 -0.487 0.000 1.136 96 F HN 0.154 nan 8.300 nan 0.000 0.452 97 V N 7.729 127.195 119.914 -0.747 0.000 2.325 97 V HA 0.326 4.447 4.120 0.001 0.000 0.280 97 V C -2.258 173.259 176.094 -0.962 0.000 1.016 97 V CA -2.058 59.878 62.300 -0.608 0.000 0.818 97 V CB 1.032 32.664 31.823 -0.318 0.000 1.019 97 V HN 0.644 nan 8.190 nan 0.000 0.434 98 P HA 0.083 nan 4.420 nan 0.000 0.261 98 P C 1.179 178.277 177.300 -0.337 0.000 1.165 98 P CA 1.699 64.415 63.100 -0.640 0.000 0.759 98 P CB 0.498 32.091 31.700 -0.179 0.000 0.772 99 G N 2.372 111.047 108.800 -0.207 0.000 2.220 99 G HA2 -0.324 3.637 3.960 0.001 0.000 0.269 99 G HA3 -0.324 3.637 3.960 0.001 0.000 0.269 99 G C 0.790 175.618 174.900 -0.121 0.000 0.977 99 G CA 0.696 45.733 45.100 -0.104 0.000 0.634 99 G HN 0.575 nan 8.290 nan 0.000 0.539 100 E N -1.044 119.030 120.200 -0.209 0.000 2.629 100 E HA 0.369 4.720 4.350 0.001 0.000 0.197 100 E C 0.854 177.355 176.600 -0.166 0.000 0.955 100 E CA 0.709 57.020 56.400 -0.148 0.000 1.191 100 E CB 0.836 30.461 29.700 -0.125 0.000 1.175 100 E HN 0.808 nan 8.360 nan 0.000 0.501 101 S N -0.129 115.436 115.700 -0.226 0.000 2.611 101 S HA 0.487 4.957 4.470 0.001 0.000 0.268 101 S C -1.813 172.727 174.600 -0.101 0.000 1.156 101 S CA -1.023 57.095 58.200 -0.138 0.000 0.817 101 S CB 1.789 64.931 63.200 -0.096 0.000 1.122 101 S HN 0.079 nan 8.310 nan 0.000 0.466 102 L N 1.279 122.503 121.223 0.002 0.000 2.439 102 L HA 0.667 5.007 4.340 0.001 0.000 0.270 102 L C -1.563 175.346 176.870 0.064 0.000 0.972 102 L CA -0.284 54.575 54.840 0.031 0.000 0.836 102 L CB 1.409 43.495 42.059 0.044 0.000 1.255 102 L HN 1.001 nan 8.230 nan 0.000 0.404 103 K N 4.773 125.175 120.400 0.003 0.000 2.426 103 K HA 0.610 4.930 4.320 0.001 0.000 0.251 103 K C -1.626 175.006 176.600 0.053 0.000 0.941 103 K CA -0.556 55.708 56.287 -0.038 0.000 0.808 103 K CB 2.542 34.964 32.500 -0.130 0.000 1.265 103 K HN 0.577 nan 8.250 nan 0.000 0.432 104 W N 0.445 121.650 121.300 -0.157 0.000 2.950 104 W HA 0.576 5.236 4.660 0.000 0.000 0.340 104 W C -0.665 175.800 176.519 -0.090 0.000 1.139 104 W CA -0.744 56.470 57.345 -0.219 0.000 1.188 104 W CB 0.918 30.190 29.460 -0.314 0.000 1.426 104 W HN 0.442 nan 8.180 nan 0.000 0.531 105 N N 2.089 120.854 118.700 0.108 0.000 2.673 105 N HA 0.143 4.883 4.740 0.001 0.000 0.265 105 N C -1.778 173.777 175.510 0.075 0.000 1.709 105 N CA -0.369 52.715 53.050 0.057 0.000 0.792 105 N CB 0.717 39.209 38.487 0.010 0.000 1.286 105 N HN 0.359 nan 8.380 nan 0.000 0.506 106 V N 2.241 122.233 119.914 0.131 0.000 2.493 106 V HA 0.189 4.309 4.120 0.001 0.000 0.292 106 V C 0.592 176.597 176.094 -0.148 0.000 1.016 106 V CA 0.346 62.663 62.300 0.028 0.000 1.097 106 V CB -0.046 31.829 31.823 0.087 0.000 0.947 106 V HN 0.308 nan 8.190 nan 0.000 0.479 107 R N 4.369 124.712 120.500 -0.262 0.000 2.561 107 R HA 0.448 4.789 4.340 0.001 0.000 0.297 107 R C 0.280 176.145 176.300 -0.724 0.000 0.969 107 R CA -0.797 54.947 56.100 -0.593 0.000 0.879 107 R CB 1.097 31.285 30.300 -0.186 0.000 1.178 107 R HN 0.742 nan 8.270 nan 0.000 0.445 108 N N 1.413 119.270 118.700 -1.405 0.000 2.740 108 N HA -0.202 4.538 4.740 0.001 0.000 0.248 108 N C -1.007 174.278 175.510 -0.375 0.000 1.062 108 N CA 0.515 53.131 53.050 -0.724 0.000 0.704 108 N CB -0.497 37.811 38.487 -0.298 0.000 0.968 108 N HN 0.305 nan 8.380 nan 0.000 0.547 109 L N 1.797 122.787 121.223 -0.388 0.000 2.315 109 L HA 0.233 4.573 4.340 0.001 0.000 0.283 109 L C -0.011 176.770 176.870 -0.150 0.000 1.089 109 L CA -0.198 54.521 54.840 -0.202 0.000 0.833 109 L CB 0.555 42.508 42.059 -0.176 0.000 1.170 109 L HN -0.012 nan 8.230 nan 0.000 0.442 110 D N 4.560 124.915 120.400 -0.074 0.000 2.434 110 D HA 0.235 4.876 4.640 0.001 0.000 0.252 110 D C -0.184 176.103 176.300 -0.020 0.000 1.185 110 D CA 0.430 54.409 54.000 -0.035 0.000 0.886 110 D CB 0.882 41.684 40.800 0.003 0.000 1.148 110 D HN 0.390 nan 8.370 nan 0.000 0.483 111 V N -0.113 119.779 119.914 -0.036 0.000 2.769 111 V HA 0.511 4.632 4.120 0.001 0.000 0.312 111 V C 0.354 176.506 176.094 0.098 0.000 1.061 111 V CA -1.225 61.091 62.300 0.027 0.000 0.931 111 V CB 1.765 33.472 31.823 -0.195 0.000 1.010 111 V HN 0.343 nan 8.190 nan 0.000 0.433 112 M N 3.343 123.055 119.600 0.186 0.000 2.240 112 M HA 0.217 4.698 4.480 0.001 0.000 0.317 112 M C -1.426 174.940 176.300 0.111 0.000 1.087 112 M CA -0.772 54.582 55.300 0.090 0.000 1.176 112 M CB 0.459 33.036 32.600 -0.038 0.000 1.439 112 M HN 0.470 nan 8.290 nan 0.000 0.452 113 P HA -0.111 nan 4.420 nan 0.000 0.218 113 P C 0.945 178.294 177.300 0.081 0.000 1.148 113 P CA 1.380 64.517 63.100 0.063 0.000 0.822 113 P CB -0.085 31.628 31.700 0.022 0.000 0.784 114 I N -2.808 117.751 120.570 -0.018 0.000 3.010 114 I HA -0.131 4.039 4.170 0.001 0.000 0.271 114 I C 1.047 177.278 176.117 0.189 0.000 1.293 114 I CA -0.004 61.267 61.300 -0.049 0.000 1.452 114 I CB -0.951 36.824 38.000 -0.375 0.000 1.082 114 I HN -0.118 nan 8.210 nan 0.000 0.484 115 F N 2.658 122.722 119.950 0.190 0.000 2.623 115 F HA -0.075 4.452 4.527 0.001 0.000 0.383 115 F C 1.317 177.234 175.800 0.195 0.000 1.077 115 F CA 0.847 59.039 58.000 0.320 0.000 1.268 115 F CB 0.442 39.576 39.000 0.224 0.000 1.053 115 F HN 0.017 nan 8.300 nan 0.000 0.571 116 E N 1.493 121.509 120.200 -0.306 0.000 2.357 116 E HA 0.099 4.449 4.350 0.001 0.000 0.190 116 E C 0.011 176.445 176.600 -0.277 0.000 1.022 116 E CA 0.528 56.827 56.400 -0.167 0.000 1.068 116 E CB 0.532 30.155 29.700 -0.129 0.000 1.465 116 E HN 0.630 nan 8.360 nan 0.000 0.503 117 T N -0.632 113.611 114.554 -0.519 0.000 2.924 117 T HA 0.514 4.865 4.350 0.001 0.000 0.291 117 T C -0.742 173.729 174.700 -0.382 0.000 1.045 117 T CA -0.890 61.042 62.100 -0.279 0.000 1.015 117 T CB 1.674 70.477 68.868 -0.109 0.000 1.103 117 T HN 0.024 nan 8.240 nan 0.000 0.496 118 L N 2.487 123.748 121.223 0.064 0.000 2.260 118 L HA 0.713 5.054 4.340 0.001 0.000 0.289 118 L C 0.033 176.924 176.870 0.035 0.000 1.057 118 L CA -0.427 54.513 54.840 0.167 0.000 0.811 118 L CB -0.004 42.217 42.059 0.271 0.000 1.184 118 L HN 0.971 nan 8.230 nan 0.000 0.429 119 A N 5.906 128.716 122.820 -0.016 0.000 2.253 119 A HA 0.569 4.890 4.320 0.001 0.000 0.316 119 A C -0.974 176.591 177.584 -0.030 0.000 1.327 119 A CA -0.487 51.585 52.037 0.059 0.000 0.917 119 A CB 0.340 19.411 19.000 0.119 0.000 1.162 119 A HN 0.677 nan 8.150 nan 0.000 0.535 120 L N 3.358 124.531 121.223 -0.082 0.000 2.277 120 L HA 0.448 4.788 4.340 0.001 0.000 0.284 120 L C 0.341 176.905 176.870 -0.509 0.000 1.028 120 L CA -0.214 54.402 54.840 -0.374 0.000 0.835 120 L CB 0.865 42.676 42.059 -0.413 0.000 1.215 120 L HN 0.736 nan 8.230 nan 0.000 0.425 121 R N 5.434 125.434 120.500 -0.835 0.000 2.254 121 R HA 0.680 5.021 4.340 0.001 0.000 0.318 121 R C -1.594 174.236 176.300 -0.785 0.000 1.031 121 R CA -0.436 54.944 56.100 -1.198 0.000 0.905 121 R CB 0.598 29.910 30.300 -1.648 0.000 1.050 121 R HN 0.721 nan 8.270 nan 0.000 0.456 122 L N 4.714 125.566 121.223 -0.617 0.000 2.381 122 L HA 0.546 4.886 4.340 0.001 0.000 0.268 122 L C -0.942 175.725 176.870 -0.338 0.000 0.997 122 L CA -1.257 53.336 54.840 -0.412 0.000 0.818 122 L CB 2.214 44.079 42.059 -0.323 0.000 1.310 122 L HN 0.454 nan 8.230 nan 0.000 0.416 123 V N 4.407 124.171 119.914 -0.250 0.000 2.443 123 V HA 0.556 4.677 4.120 0.001 0.000 0.293 123 V C -1.070 174.930 176.094 -0.156 0.000 1.021 123 V CA -0.275 61.902 62.300 -0.205 0.000 0.848 123 V CB 1.581 33.292 31.823 -0.187 0.000 0.998 123 V HN 0.601 nan 8.190 nan 0.000 0.424 124 L N 6.435 127.555 121.223 -0.172 0.000 2.298 124 L HA 0.601 4.941 4.340 0.001 0.000 0.284 124 L C 0.568 177.409 176.870 -0.047 0.000 1.013 124 L CA -0.584 54.181 54.840 -0.125 0.000 0.824 124 L CB 1.602 43.488 42.059 -0.288 0.000 1.221 124 L HN 0.731 nan 8.230 nan 0.000 0.418 125 Q N 2.643 122.441 119.800 -0.005 0.000 2.461 125 Q HA -0.271 4.069 4.340 0.001 0.000 0.264 125 Q C 1.132 177.138 176.000 0.010 0.000 1.085 125 Q CA 1.153 56.971 55.803 0.024 0.000 1.006 125 Q CB -1.058 27.718 28.738 0.062 0.000 1.437 125 Q HN 1.236 nan 8.270 nan 0.000 0.514 126 G N -0.805 107.979 108.800 -0.027 0.000 2.241 126 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 126 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 126 G C -0.188 174.705 174.900 -0.012 0.000 0.998 126 G CA 0.158 45.244 45.100 -0.024 0.000 0.621 126 G HN 0.367 nan 8.290 nan 0.000 0.519 127 D N 0.959 121.362 120.400 0.004 0.000 2.264 127 D HA 0.488 5.129 4.640 0.001 0.000 0.250 127 D C 0.499 176.777 176.300 -0.037 0.000 1.113 127 D CA -0.037 53.985 54.000 0.036 0.000 0.871 127 D CB 1.989 42.880 40.800 0.152 0.000 1.167 127 D HN 0.154 nan 8.370 nan 0.000 0.447 128 V N 4.014 123.920 119.914 -0.013 0.000 2.465 128 V HA 0.454 4.574 4.120 0.001 0.000 0.279 128 V C 0.551 176.640 176.094 -0.008 0.000 1.045 128 V CA -0.565 61.696 62.300 -0.065 0.000 0.938 128 V CB 0.996 32.806 31.823 -0.022 0.000 0.986 128 V HN 0.384 nan 8.190 nan 0.000 0.467 129 I N 0.451 120.956 120.570 -0.108 0.000 2.722 129 I HA 0.637 4.807 4.170 0.001 0.000 0.295 129 I C -1.770 174.301 176.117 -0.076 0.000 1.161 129 I CA -0.781 60.531 61.300 0.019 0.000 1.032 129 I CB 2.156 40.169 38.000 0.021 0.000 1.244 129 I HN 0.509 nan 8.210 nan 0.000 0.421 130 W N 5.301 126.580 121.300 -0.035 0.000 2.520 130 W HA 0.734 5.395 4.660 0.000 0.000 0.323 130 W C -1.015 175.488 176.519 -0.028 0.000 1.062 130 W CA -0.513 56.795 57.345 -0.062 0.000 1.215 130 W CB 1.774 31.199 29.460 -0.059 0.000 1.340 130 W HN 0.266 nan 8.180 nan 0.000 0.516 131 L N 2.656 123.979 121.223 0.166 0.000 2.319 131 L HA 0.634 4.974 4.340 0.001 0.000 0.267 131 L C -0.241 176.714 176.870 0.141 0.000 1.011 131 L CA -1.280 53.645 54.840 0.143 0.000 0.818 131 L CB 1.824 43.953 42.059 0.117 0.000 1.316 131 L HN 0.363 nan 8.230 nan 0.000 0.432 132 R N 0.604 121.181 120.500 0.129 0.000 2.561 132 R HA 0.689 5.030 4.340 0.001 0.000 0.297 132 R C -1.765 174.606 176.300 0.118 0.000 0.969 132 R CA -0.365 55.797 56.100 0.102 0.000 0.879 132 R CB 1.584 31.927 30.300 0.071 0.000 1.178 132 R HN 0.728 nan 8.270 nan 0.000 0.445 133 c N 5.197 123.873 118.600 0.127 0.000 2.396 133 c HA 0.600 5.170 4.570 0.001 0.000 0.321 133 c C -0.814 173.372 174.090 0.161 0.000 1.233 133 c CA -0.415 56.011 56.329 0.161 0.000 1.440 133 c CB 0.975 43.612 42.510 0.211 0.000 2.110 133 c HN 0.613 nan 8.230 nan 0.000 0.473 134 V N 8.446 128.448 119.914 0.147 0.000 2.383 134 V HA 0.363 4.484 4.120 0.001 0.000 0.275 134 V C -1.930 174.274 176.094 0.184 0.000 1.036 134 V CA -1.235 61.154 62.300 0.148 0.000 0.889 134 V CB 1.325 33.211 31.823 0.106 0.000 0.985 134 V HN 0.794 nan 8.190 nan 0.000 0.459 135 P HA 0.120 nan 4.420 nan 0.000 0.266 135 P C 0.221 177.636 177.300 0.192 0.000 1.195 135 P CA 0.229 63.473 63.100 0.239 0.000 0.768 135 P CB 1.003 32.867 31.700 0.274 0.000 0.838 136 E N 1.073 121.392 120.200 0.199 0.000 3.536 136 E HA 0.354 4.705 4.350 0.001 0.000 0.381 136 E C -0.185 176.472 176.600 0.094 0.000 0.471 136 E CA -0.282 56.199 56.400 0.135 0.000 2.090 136 E CB -0.086 29.685 29.700 0.118 0.000 2.208 136 E HN 0.132 nan 8.360 nan 0.000 0.475 137 L N 0.000 121.247 121.223 0.041 0.000 2.949 137 L HA 0.000 4.340 4.340 0.001 0.000 0.249 137 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 137 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502