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 3ff8_1_B DATA FIRST_RESID 0 DATA SEQUENCE MDWVIPPISL PENEKGPFPK NLVQIKSNKD KEGKVFYSIT GQGADTPPVG DATA SEQUENCE VFIIERETGW LKVTEPLDRE RIATYTLFSH AVSSNGNAVE DPMEILITVT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.644 32.600 0.073 0.000 1.302 1 D N 2.704 123.066 120.400 -0.062 0.000 2.599 1 D HA 0.165 4.801 4.640 -0.007 0.000 0.249 1 D C -0.717 175.567 176.300 -0.026 0.000 1.313 1 D CA 0.169 54.133 54.000 -0.061 0.000 0.815 1 D CB 0.386 41.117 40.800 -0.114 0.000 1.077 1 D HN 0.602 nan 8.370 nan 0.000 0.492 2 W N 0.998 122.297 121.300 -0.002 0.000 2.158 2 W HA 0.206 4.864 4.660 -0.004 0.000 0.339 2 W C 0.405 176.902 176.519 -0.037 0.000 1.294 2 W CA -0.185 57.153 57.345 -0.011 0.000 1.231 2 W CB 1.009 30.459 29.460 -0.018 0.000 1.143 2 W HN -0.310 nan 8.180 nan 0.000 0.571 3 V N 5.964 126.043 119.914 0.274 0.000 2.462 3 V HA 0.263 4.379 4.120 -0.007 0.000 0.288 3 V C -0.504 175.606 176.094 0.027 0.000 1.020 3 V CA -0.805 61.551 62.300 0.092 0.000 0.857 3 V CB 0.775 32.616 31.823 0.030 0.000 1.013 3 V HN 0.216 nan 8.190 nan 0.000 0.431 4 I N 6.085 126.641 120.570 -0.024 0.000 2.382 4 I HA 0.496 4.662 4.170 -0.007 0.000 0.285 4 I C -2.053 174.007 176.117 -0.095 0.000 1.007 4 I CA -2.191 59.050 61.300 -0.098 0.000 1.142 4 I CB 1.362 39.275 38.000 -0.146 0.000 1.289 4 I HN 0.408 nan 8.210 nan 0.000 0.453 5 P HA 0.316 nan 4.420 nan 0.000 0.274 5 P C -2.500 174.755 177.300 -0.075 0.000 1.256 5 P CA -1.014 62.033 63.100 -0.088 0.000 0.795 5 P CB -0.277 31.360 31.700 -0.105 0.000 1.038 6 P HA 0.177 nan 4.420 nan 0.000 0.271 6 P C -0.763 176.519 177.300 -0.030 0.000 1.226 6 P CA 0.493 63.569 63.100 -0.040 0.000 0.765 6 P CB 0.335 32.020 31.700 -0.025 0.000 0.835 7 I N 2.145 122.693 120.570 -0.037 0.000 2.339 7 I HA 0.290 4.456 4.170 -0.007 0.000 0.290 7 I C 0.563 176.681 176.117 0.001 0.000 0.994 7 I CA -0.255 61.034 61.300 -0.018 0.000 1.191 7 I CB 1.469 39.440 38.000 -0.048 0.000 1.343 7 I HN 0.296 nan 8.210 nan 0.000 0.458 8 S N 8.047 123.763 115.700 0.027 0.000 2.538 8 S HA 0.843 5.309 4.470 -0.007 0.000 0.288 8 S C -1.006 173.631 174.600 0.061 0.000 1.108 8 S CA -0.628 57.593 58.200 0.036 0.000 0.971 8 S CB 1.201 64.418 63.200 0.027 0.000 1.041 8 S HN 0.568 nan 8.310 nan 0.000 0.483 9 L N 2.782 124.050 121.223 0.075 0.000 2.614 9 L HA 0.730 5.066 4.340 -0.007 0.000 0.264 9 L C -3.054 173.871 176.870 0.093 0.000 0.940 9 L CA -1.730 53.166 54.840 0.094 0.000 0.903 9 L CB 2.419 44.558 42.059 0.134 0.000 1.306 9 L HN 0.383 nan 8.230 nan 0.000 0.410 10 P HA 0.166 nan 4.420 nan 0.000 0.274 10 P C -0.799 176.550 177.300 0.081 0.000 1.231 10 P CA -0.019 63.122 63.100 0.068 0.000 0.790 10 P CB 1.155 32.886 31.700 0.052 0.000 0.951 11 E N 1.352 121.597 120.200 0.074 0.000 2.351 11 E HA 0.106 4.452 4.350 -0.007 0.000 0.255 11 E C -0.109 176.532 176.600 0.067 0.000 1.188 11 E CA -0.678 55.767 56.400 0.075 0.000 0.940 11 E CB -0.150 29.589 29.700 0.066 0.000 1.094 11 E HN 0.262 nan 8.360 nan 0.000 0.474 12 N N 0.059 118.799 118.700 0.066 0.000 2.741 12 N HA -0.170 4.566 4.740 -0.007 0.000 0.250 12 N C -1.088 174.477 175.510 0.091 0.000 1.115 12 N CA 1.222 54.313 53.050 0.067 0.000 0.724 12 N CB -1.415 37.101 38.487 0.048 0.000 1.090 12 N HN 0.615 nan 8.380 nan 0.000 0.558 13 E N 0.988 121.268 120.200 0.132 0.000 2.398 13 E HA 0.062 4.408 4.350 -0.007 0.000 0.263 13 E C 0.790 177.500 176.600 0.183 0.000 1.046 13 E CA -0.125 56.359 56.400 0.139 0.000 0.908 13 E CB 0.671 30.466 29.700 0.158 0.000 0.963 13 E HN 0.122 nan 8.360 nan 0.000 0.431 14 K N 1.315 121.735 120.400 0.033 0.000 2.172 14 K HA 0.392 4.708 4.320 -0.007 0.000 0.276 14 K C 0.237 176.661 176.600 -0.292 0.000 1.013 14 K CA -0.689 55.585 56.287 -0.022 0.000 0.913 14 K CB 1.411 33.890 32.500 -0.035 0.000 1.055 14 K HN 0.532 nan 8.250 nan 0.000 0.461 15 G N 2.380 110.974 108.800 -0.343 0.000 2.514 15 G HA2 0.290 4.246 3.960 -0.007 0.000 0.245 15 G HA3 0.290 4.246 3.960 -0.007 0.000 0.245 15 G C -1.745 172.936 174.900 -0.364 0.000 1.488 15 G CA -0.820 43.837 45.100 -0.740 0.000 1.063 15 G HN 0.679 nan 8.290 nan 0.000 0.557 16 P HA 0.289 nan 4.420 nan 0.000 0.271 16 P C -1.308 175.751 177.300 -0.401 0.000 1.233 16 P CA 0.064 63.040 63.100 -0.206 0.000 0.789 16 P CB 0.678 32.323 31.700 -0.092 0.000 0.951 17 F N 0.069 119.994 119.950 -0.041 0.000 2.575 17 F HA 0.453 4.976 4.527 -0.007 0.000 0.330 17 F C -1.273 174.501 175.800 -0.044 0.000 1.056 17 F CA -1.723 56.248 58.000 -0.049 0.000 0.964 17 F CB 0.435 39.401 39.000 -0.056 0.000 1.258 17 F HN 0.268 nan 8.300 nan 0.000 0.484 18 P HA 0.318 nan 4.420 nan 0.000 0.276 18 P C -1.754 175.583 177.300 0.061 0.000 1.252 18 P CA -0.571 62.640 63.100 0.186 0.000 0.802 18 P CB 1.165 32.925 31.700 0.100 0.000 1.035 19 K N 1.397 121.850 120.400 0.090 0.000 2.324 19 K HA 0.345 4.661 4.320 -0.007 0.000 0.253 19 K C -0.286 176.329 176.600 0.025 0.000 0.932 19 K CA -0.830 55.442 56.287 -0.026 0.000 0.799 19 K CB 1.312 33.756 32.500 -0.092 0.000 1.154 19 K HN 0.287 nan 8.250 nan 0.000 0.425 20 N N 2.072 120.746 118.700 -0.043 0.000 2.454 20 N HA 0.062 4.798 4.740 -0.007 0.000 0.254 20 N C 0.398 176.006 175.510 0.163 0.000 1.228 20 N CA 0.218 53.281 53.050 0.021 0.000 0.900 20 N CB 0.593 38.899 38.487 -0.301 0.000 1.089 20 N HN 0.486 nan 8.380 nan 0.000 0.449 21 L N 0.896 122.298 121.223 0.299 0.000 2.738 21 L HA 0.367 4.703 4.340 -0.007 0.000 0.178 21 L C 0.308 177.352 176.870 0.289 0.000 1.281 21 L CA 0.178 55.162 54.840 0.241 0.000 0.864 21 L CB -0.077 42.102 42.059 0.200 0.000 1.224 21 L HN 0.419 nan 8.230 nan 0.000 0.520 22 V N -2.841 117.210 119.914 0.228 0.000 3.188 22 V HA 0.416 4.532 4.120 -0.007 0.000 0.305 22 V C -1.147 174.711 176.094 -0.394 0.000 1.232 22 V CA -0.834 61.454 62.300 -0.020 0.000 1.043 22 V CB 1.835 33.602 31.823 -0.092 0.000 1.068 22 V HN 0.330 nan 8.190 nan 0.000 0.439 23 Q N 2.243 121.478 119.800 -0.941 0.000 2.368 23 Q HA 0.655 4.991 4.340 -0.007 0.000 0.256 23 Q C -0.433 175.200 176.000 -0.611 0.000 0.980 23 Q CA -0.676 54.424 55.803 -1.172 0.000 0.887 23 Q CB 1.407 29.073 28.738 -1.786 0.000 1.221 23 Q HN 0.909 nan 8.270 nan 0.000 0.458 24 I N 0.896 121.172 120.570 -0.490 0.000 2.783 24 I HA 0.676 4.842 4.170 -0.007 0.000 0.312 24 I C -0.889 174.972 176.117 -0.426 0.000 0.988 24 I CA -0.799 60.294 61.300 -0.345 0.000 1.182 24 I CB 1.452 39.295 38.000 -0.261 0.000 1.368 24 I HN 0.646 nan 8.210 nan 0.000 0.511 25 K N 2.020 122.320 120.400 -0.166 0.000 2.615 25 K HA 0.505 4.821 4.320 -0.007 0.000 0.291 25 K C -1.587 175.103 176.600 0.150 0.000 1.017 25 K CA -0.810 55.417 56.287 -0.101 0.000 0.882 25 K CB 1.528 33.971 32.500 -0.095 0.000 1.522 25 K HN 0.660 nan 8.250 nan 0.000 0.412 26 S N 0.268 116.046 115.700 0.131 0.000 2.473 26 S HA 0.283 4.749 4.470 -0.007 0.000 0.307 26 S C -0.094 174.468 174.600 -0.064 0.000 1.094 26 S CA -0.829 57.313 58.200 -0.098 0.000 1.070 26 S CB 0.869 63.858 63.200 -0.351 0.000 1.019 26 S HN 0.634 nan 8.310 nan 0.000 0.480 27 N N 3.213 121.870 118.700 -0.072 0.000 2.609 27 N HA -0.006 4.730 4.740 -0.007 0.000 0.190 27 N C 0.884 176.350 175.510 -0.074 0.000 1.157 27 N CA 0.335 53.352 53.050 -0.055 0.000 0.918 27 N CB 0.066 38.529 38.487 -0.041 0.000 0.978 27 N HN 0.534 nan 8.380 nan 0.000 0.448 28 K N 1.098 121.430 120.400 -0.113 0.000 2.439 28 K HA -0.086 4.230 4.320 -0.007 0.000 0.197 28 K C 0.838 177.379 176.600 -0.099 0.000 1.041 28 K CA 0.556 56.774 56.287 -0.114 0.000 0.970 28 K CB -0.218 32.187 32.500 -0.158 0.000 0.773 28 K HN 0.398 nan 8.250 nan 0.000 0.479 29 D N 0.396 120.743 120.400 -0.089 0.000 2.392 29 D HA -0.119 4.517 4.640 -0.007 0.000 0.228 29 D C 1.008 177.273 176.300 -0.058 0.000 1.003 29 D CA 0.660 54.611 54.000 -0.082 0.000 0.917 29 D CB -0.034 40.734 40.800 -0.054 0.000 0.890 29 D HN 0.110 nan 8.370 nan 0.000 0.532 30 K N -0.069 120.300 120.400 -0.051 0.000 2.305 30 K HA 0.043 4.359 4.320 -0.007 0.000 0.199 30 K C 1.566 178.146 176.600 -0.034 0.000 1.047 30 K CA 0.622 56.887 56.287 -0.037 0.000 0.976 30 K CB 0.296 32.777 32.500 -0.032 0.000 0.765 30 K HN 0.265 nan 8.250 nan 0.000 0.474 31 E N -0.137 120.038 120.200 -0.042 0.000 2.276 31 E HA 0.084 4.430 4.350 -0.007 0.000 0.193 31 E C 0.692 177.273 176.600 -0.032 0.000 0.983 31 E CA 0.117 56.496 56.400 -0.035 0.000 0.861 31 E CB 0.766 30.443 29.700 -0.038 0.000 0.817 31 E HN 0.215 nan 8.360 nan 0.000 0.485 32 G N 0.633 109.406 108.800 -0.046 0.000 2.466 32 G HA2 0.217 4.173 3.960 -0.007 0.000 0.291 32 G HA3 0.217 4.173 3.960 -0.007 0.000 0.291 32 G C -1.526 173.323 174.900 -0.084 0.000 1.460 32 G CA -1.051 44.024 45.100 -0.041 0.000 0.791 32 G HN -0.147 nan 8.290 nan 0.000 0.505 33 K N -0.301 120.046 120.400 -0.089 0.000 2.485 33 K HA 0.388 4.704 4.320 -0.007 0.000 0.277 33 K C -0.160 176.189 176.600 -0.417 0.000 0.990 33 K CA 0.029 56.175 56.287 -0.235 0.000 0.994 33 K CB 1.175 33.570 32.500 -0.175 0.000 0.906 33 K HN 0.225 nan 8.250 nan 0.000 0.488 34 V N 3.819 123.328 119.914 -0.675 0.000 2.864 34 V HA 0.476 4.592 4.120 -0.007 0.000 0.314 34 V C -0.911 174.386 176.094 -1.329 0.000 1.073 34 V CA -0.861 60.979 62.300 -0.767 0.000 0.956 34 V CB 1.274 32.748 31.823 -0.581 0.000 1.023 34 V HN 0.492 nan 8.190 nan 0.000 0.435 35 F N 2.322 121.987 119.950 -0.476 0.000 2.507 35 F HA 0.694 5.217 4.527 -0.007 0.000 0.325 35 F C -0.534 174.992 175.800 -0.457 0.000 1.116 35 F CA -0.696 57.090 58.000 -0.356 0.000 0.930 35 F CB 1.469 40.395 39.000 -0.123 0.000 1.146 35 F HN 0.320 nan 8.300 nan 0.000 0.447 36 Y N 0.593 121.030 120.300 0.229 0.000 2.457 36 Y HA 0.720 5.266 4.550 -0.007 0.000 0.333 36 Y C 0.188 176.234 175.900 0.243 0.000 1.119 36 Y CA -0.875 57.370 58.100 0.242 0.000 1.143 36 Y CB 2.163 40.748 38.460 0.207 0.000 1.230 36 Y HN 0.597 nan 8.280 nan 0.000 0.469 37 S N 1.636 117.596 115.700 0.432 0.000 2.596 37 S HA 0.868 5.334 4.470 -0.007 0.000 0.270 37 S C -1.280 173.553 174.600 0.388 0.000 1.155 37 S CA -0.985 57.416 58.200 0.335 0.000 0.827 37 S CB 1.576 64.924 63.200 0.247 0.000 1.130 37 S HN 0.706 nan 8.310 nan 0.000 0.467 38 I N -1.007 119.751 120.570 0.315 0.000 2.828 38 I HA 0.887 5.053 4.170 -0.007 0.000 0.302 38 I C -0.525 175.775 176.117 0.304 0.000 1.101 38 I CA -0.836 60.645 61.300 0.303 0.000 1.031 38 I CB 2.317 40.412 38.000 0.158 0.000 1.231 38 I HN 0.882 nan 8.210 nan 0.000 0.427 39 T N 0.389 115.160 114.554 0.361 0.000 2.864 39 T HA 0.976 5.322 4.350 -0.007 0.000 0.289 39 T C 0.029 174.922 174.700 0.322 0.000 1.082 39 T CA -0.493 61.793 62.100 0.310 0.000 1.009 39 T CB 1.489 70.558 68.868 0.335 0.000 1.234 39 T HN 2.002 nan 8.240 nan 0.000 0.526 40 G N 0.110 109.071 108.800 0.269 0.000 2.423 40 G HA2 0.089 4.045 3.960 -0.007 0.000 0.684 40 G HA3 0.089 4.045 3.960 -0.007 0.000 0.684 40 G C -1.307 173.717 174.900 0.208 0.000 1.309 40 G CA -1.136 44.133 45.100 0.282 0.000 0.950 40 G HN 0.905 nan 8.290 nan 0.000 0.587 41 Q N 0.306 120.228 119.800 0.203 0.000 2.281 41 Q HA 0.417 4.753 4.340 -0.007 0.000 0.267 41 Q C 1.307 177.491 176.000 0.306 0.000 1.053 41 Q CA 1.364 57.289 55.803 0.203 0.000 0.905 41 Q CB 0.836 29.671 28.738 0.161 0.000 1.195 41 Q HN 2.251 nan 8.270 nan 0.000 0.398 42 G N 1.480 110.451 108.800 0.286 0.000 2.278 42 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.210 42 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.210 42 G C 0.437 175.493 174.900 0.259 0.000 1.000 42 G CA 0.164 45.469 45.100 0.342 0.000 0.635 42 G HN 0.692 nan 8.290 nan 0.000 0.495 43 A N 0.931 123.884 122.820 0.221 0.000 2.417 43 A HA 0.534 4.850 4.320 -0.007 0.000 0.224 43 A C 1.665 179.329 177.584 0.134 0.000 2.273 43 A CA 1.615 53.761 52.037 0.183 0.000 1.018 43 A CB -0.237 18.871 19.000 0.180 0.000 1.400 43 A HN 0.648 nan 8.150 nan 0.000 0.580 44 D N 0.008 120.486 120.400 0.130 0.000 2.349 44 D HA 0.074 4.710 4.640 -0.007 0.000 0.214 44 D C 0.379 176.729 176.300 0.085 0.000 1.063 44 D CA 1.055 55.113 54.000 0.097 0.000 0.847 44 D CB -0.264 40.590 40.800 0.090 0.000 0.933 44 D HN 0.408 nan 8.370 nan 0.000 0.513 45 T N -3.435 111.179 114.554 0.101 0.000 2.906 45 T HA 0.536 4.882 4.350 -0.007 0.000 0.295 45 T C -3.151 171.607 174.700 0.097 0.000 1.061 45 T CA -2.181 59.971 62.100 0.086 0.000 1.000 45 T CB 1.990 70.909 68.868 0.085 0.000 1.103 45 T HN -0.358 nan 8.240 nan 0.000 0.486 46 P HA 0.078 nan 4.420 nan 0.000 0.259 46 P C -2.301 175.064 177.300 0.108 0.000 1.155 46 P CA -0.417 62.729 63.100 0.076 0.000 0.759 46 P CB -0.259 31.473 31.700 0.053 0.000 0.753 47 P HA 0.025 nan 4.420 nan 0.000 0.279 47 P C -0.355 176.998 177.300 0.088 0.000 1.318 47 P CA 0.086 63.246 63.100 0.100 0.000 0.819 47 P CB 0.339 32.109 31.700 0.116 0.000 0.927 48 V N 3.513 123.463 119.914 0.060 0.000 2.788 48 V HA 0.174 4.290 4.120 -0.007 0.000 0.307 48 V C 1.911 178.018 176.094 0.023 0.000 1.069 48 V CA 1.439 63.770 62.300 0.052 0.000 1.173 48 V CB -0.367 31.480 31.823 0.040 0.000 0.925 48 V HN 0.972 nan 8.190 nan 0.000 0.492 49 G N 3.087 111.906 108.800 0.032 0.000 2.166 49 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.260 49 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.260 49 G C 0.634 175.487 174.900 -0.078 0.000 0.986 49 G CA 0.487 45.587 45.100 -0.001 0.000 0.683 49 G HN 0.709 nan 8.290 nan 0.000 0.527 50 V N -1.163 118.674 119.914 -0.128 0.000 2.515 50 V HA 0.176 4.292 4.120 -0.007 0.000 0.250 50 V C 1.144 176.869 176.094 -0.615 0.000 1.058 50 V CA 1.693 63.765 62.300 -0.379 0.000 1.064 50 V CB -0.354 31.208 31.823 -0.436 0.000 0.675 50 V HN 0.335 nan 8.190 nan 0.000 0.461 51 F N -0.329 119.551 119.950 -0.117 0.000 2.520 51 F HA 0.713 5.239 4.527 -0.002 0.000 0.322 51 F C -0.072 175.719 175.800 -0.014 0.000 1.103 51 F CA -1.148 56.802 58.000 -0.083 0.000 0.926 51 F CB 1.590 40.520 39.000 -0.116 0.000 1.154 51 F HN -0.080 nan 8.300 nan 0.000 0.453 52 I N 0.854 121.535 120.570 0.185 0.000 3.074 52 I HA 0.729 4.895 4.170 -0.007 0.000 0.310 52 I C -1.782 174.439 176.117 0.174 0.000 1.153 52 I CA -1.078 60.314 61.300 0.153 0.000 0.993 52 I CB 2.830 40.892 38.000 0.104 0.000 1.237 52 I HN 0.605 nan 8.210 nan 0.000 0.443 53 I N 1.812 122.486 120.570 0.172 0.000 2.533 53 I HA 0.346 4.512 4.170 -0.007 0.000 0.290 53 I C -0.478 175.762 176.117 0.206 0.000 1.056 53 I CA -0.390 61.023 61.300 0.188 0.000 1.057 53 I CB 2.148 40.258 38.000 0.184 0.000 1.240 53 I HN 0.803 nan 8.210 nan 0.000 0.423 54 E N 6.550 126.887 120.200 0.229 0.000 2.265 54 E HA 0.056 4.402 4.350 -0.007 0.000 0.272 54 E C 1.012 177.779 176.600 0.278 0.000 1.067 54 E CA 0.004 56.545 56.400 0.235 0.000 0.900 54 E CB 0.850 30.706 29.700 0.260 0.000 1.017 54 E HN 0.568 nan 8.360 nan 0.000 0.431 55 R N 3.383 124.047 120.500 0.273 0.000 2.103 55 R HA -0.221 4.115 4.340 -0.007 0.000 0.242 55 R C 1.035 177.581 176.300 0.410 0.000 1.142 55 R CA 2.026 58.329 56.100 0.338 0.000 0.960 55 R CB 0.209 30.675 30.300 0.278 0.000 0.858 55 R HN 0.503 nan 8.270 nan 0.000 0.439 56 E N -1.342 119.070 120.200 0.353 0.000 2.299 56 E HA -0.050 4.296 4.350 -0.007 0.000 0.193 56 E C 1.612 178.348 176.600 0.226 0.000 0.998 56 E CA 1.481 58.056 56.400 0.292 0.000 0.851 56 E CB 0.485 30.357 29.700 0.288 0.000 0.795 56 E HN 0.555 nan 8.360 nan 0.000 0.492 57 T N -4.778 109.935 114.554 0.266 0.000 2.990 57 T HA 0.302 4.648 4.350 -0.007 0.000 0.249 57 T C 1.677 176.400 174.700 0.039 0.000 1.039 57 T CA 0.365 62.593 62.100 0.213 0.000 1.036 57 T CB 0.596 69.685 68.868 0.369 0.000 0.994 57 T HN 0.180 nan 8.240 nan 0.000 0.489 58 G N 0.646 109.478 108.800 0.053 0.000 2.157 58 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.248 58 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.248 58 G C -0.158 174.599 174.900 -0.238 0.000 0.979 58 G CA -0.269 44.616 45.100 -0.360 0.000 0.650 58 G HN 0.593 nan 8.290 nan 0.000 0.529 59 W N 0.437 121.717 121.300 -0.033 0.000 2.605 59 W HA 0.583 5.240 4.660 -0.005 0.000 0.327 59 W C 0.753 177.281 176.519 0.015 0.000 1.332 59 W CA -0.750 56.588 57.345 -0.012 0.000 1.403 59 W CB 0.449 29.916 29.460 0.013 0.000 1.452 59 W HN 0.265 nan 8.180 nan 0.000 0.503 60 L N 6.088 127.443 121.223 0.219 0.000 2.331 60 L HA 0.325 4.661 4.340 -0.007 0.000 0.278 60 L C -0.393 176.638 176.870 0.269 0.000 1.106 60 L CA 0.152 55.104 54.840 0.186 0.000 0.824 60 L CB 0.081 42.183 42.059 0.072 0.000 1.142 60 L HN 0.310 nan 8.230 nan 0.000 0.443 61 K N 3.949 124.492 120.400 0.238 0.000 2.443 61 K HA 0.639 4.955 4.320 -0.007 0.000 0.251 61 K C -1.649 175.044 176.600 0.154 0.000 0.972 61 K CA -1.018 55.387 56.287 0.196 0.000 0.833 61 K CB 2.596 35.181 32.500 0.141 0.000 1.317 61 K HN 0.406 nan 8.250 nan 0.000 0.441 62 V N 1.548 121.511 119.914 0.081 0.000 2.483 62 V HA 0.246 4.362 4.120 -0.007 0.000 0.295 62 V C 0.655 176.726 176.094 -0.038 0.000 1.035 62 V CA -0.072 62.138 62.300 -0.151 0.000 0.896 62 V CB 1.479 33.209 31.823 -0.154 0.000 0.986 62 V HN 1.002 nan 8.190 nan 0.000 0.447 63 T N 2.107 116.517 114.554 -0.241 0.000 3.086 63 T HA 0.360 4.706 4.350 -0.007 0.000 0.250 63 T C 0.177 174.471 174.700 -0.676 0.000 1.074 63 T CA 0.562 62.530 62.100 -0.220 0.000 0.988 63 T CB -0.331 68.430 68.868 -0.177 0.000 0.988 63 T HN 0.939 nan 8.240 nan 0.000 0.530 64 E N -0.475 119.085 120.200 -1.067 0.000 2.422 64 E HA 0.518 4.864 4.350 -0.007 0.000 0.280 64 E C -3.445 172.537 176.600 -1.029 0.000 1.091 64 E CA -2.470 53.067 56.400 -1.439 0.000 0.849 64 E CB 0.126 29.434 29.700 -0.654 0.000 1.353 64 E HN -0.064 nan 8.360 nan 0.000 0.449 65 P HA 0.174 nan 4.420 nan 0.000 0.272 65 P C -0.782 176.452 177.300 -0.111 0.000 1.223 65 P CA -0.119 62.910 63.100 -0.118 0.000 0.784 65 P CB 0.451 32.157 31.700 0.011 0.000 0.923 66 L N 1.381 122.598 121.223 -0.011 0.000 2.322 66 L HA 0.571 4.907 4.340 -0.007 0.000 0.269 66 L C -0.055 176.847 176.870 0.054 0.000 1.012 66 L CA -0.613 54.245 54.840 0.029 0.000 0.815 66 L CB 1.609 43.720 42.059 0.087 0.000 1.295 66 L HN 0.273 nan 8.230 nan 0.000 0.438 67 D N 0.280 120.720 120.400 0.068 0.000 2.473 67 D HA 0.208 4.844 4.640 -0.007 0.000 0.253 67 D C 0.599 176.931 176.300 0.053 0.000 1.233 67 D CA -0.595 53.435 54.000 0.050 0.000 0.908 67 D CB 1.476 42.294 40.800 0.030 0.000 1.170 67 D HN 0.410 nan 8.370 nan 0.000 0.558 68 R N 2.815 123.346 120.500 0.051 0.000 2.103 68 R HA -0.184 4.152 4.340 -0.007 0.000 0.242 68 R C 0.882 177.190 176.300 0.014 0.000 1.142 68 R CA 1.947 58.071 56.100 0.039 0.000 0.960 68 R CB -0.010 30.312 30.300 0.036 0.000 0.858 68 R HN 0.313 nan 8.270 nan 0.000 0.439 69 E N -0.565 119.642 120.200 0.012 0.000 2.347 69 E HA -0.038 4.308 4.350 -0.007 0.000 0.196 69 E C 1.839 178.436 176.600 -0.004 0.000 1.008 69 E CA 0.911 57.312 56.400 0.002 0.000 0.852 69 E CB -0.083 29.620 29.700 0.005 0.000 0.783 69 E HN 0.369 nan 8.360 nan 0.000 0.505 70 R N -0.183 120.317 120.500 0.001 0.000 2.055 70 R HA 0.240 4.576 4.340 -0.007 0.000 0.221 70 R C -0.003 176.279 176.300 -0.030 0.000 1.154 70 R CA 0.786 56.883 56.100 -0.005 0.000 0.975 70 R CB 0.448 30.754 30.300 0.011 0.000 0.869 70 R HN 0.015 nan 8.270 nan 0.000 0.437 71 I N 0.315 120.860 120.570 -0.043 0.000 2.497 71 I HA 0.269 4.435 4.170 -0.007 0.000 0.284 71 I C 0.067 176.093 176.117 -0.151 0.000 1.060 71 I CA -0.563 60.645 61.300 -0.152 0.000 1.071 71 I CB 2.154 39.993 38.000 -0.269 0.000 1.216 71 I HN 0.242 nan 8.210 nan 0.000 0.442 72 A N 4.262 126.999 122.820 -0.138 0.000 1.968 72 A HA 0.076 4.392 4.320 -0.007 0.000 0.217 72 A C 1.011 178.544 177.584 -0.085 0.000 1.169 72 A CA 1.656 53.647 52.037 -0.077 0.000 0.638 72 A CB -0.065 18.902 19.000 -0.055 0.000 0.812 72 A HN 0.714 nan 8.150 nan 0.000 0.446 73 T N -4.803 109.626 114.554 -0.208 0.000 2.868 73 T HA 0.634 4.980 4.350 -0.007 0.000 0.306 73 T C -1.293 173.196 174.700 -0.351 0.000 1.224 73 T CA -0.704 61.307 62.100 -0.149 0.000 1.012 73 T CB 1.187 70.007 68.868 -0.080 0.000 1.221 73 T HN 0.133 nan 8.240 nan 0.000 0.499 74 Y N -0.209 120.067 120.300 -0.040 0.000 2.462 74 Y HA 0.624 5.169 4.550 -0.008 0.000 0.346 74 Y C 0.271 176.068 175.900 -0.172 0.000 0.976 74 Y CA -0.852 57.206 58.100 -0.071 0.000 1.044 74 Y CB 2.808 41.221 38.460 -0.077 0.000 1.230 74 Y HN 0.756 nan 8.280 nan 0.000 0.455 75 T N 5.021 119.570 114.554 -0.009 0.000 2.809 75 T HA 0.606 4.952 4.350 -0.007 0.000 0.296 75 T C -0.449 174.121 174.700 -0.217 0.000 1.015 75 T CA -0.554 61.447 62.100 -0.166 0.000 0.954 75 T CB 0.043 68.835 68.868 -0.126 0.000 0.950 75 T HN 0.348 nan 8.240 nan 0.000 0.450 76 L N 2.612 123.599 121.223 -0.394 0.000 2.313 76 L HA 0.742 5.078 4.340 -0.007 0.000 0.268 76 L C -0.979 175.496 176.870 -0.658 0.000 1.010 76 L CA -1.174 53.469 54.840 -0.328 0.000 0.814 76 L CB 1.453 43.331 42.059 -0.302 0.000 1.304 76 L HN 0.500 nan 8.230 nan 0.000 0.441 77 F N -0.265 119.610 119.950 -0.123 0.000 2.529 77 F HA 0.395 4.916 4.527 -0.009 0.000 0.320 77 F C 0.235 175.833 175.800 -0.337 0.000 1.118 77 F CA -0.628 57.233 58.000 -0.230 0.000 0.915 77 F CB 2.243 41.153 39.000 -0.150 0.000 1.161 77 F HN 0.360 nan 8.300 nan 0.000 0.445 78 S N 2.660 118.127 115.700 -0.388 0.000 2.565 78 S HA 0.645 5.111 4.470 -0.007 0.000 0.290 78 S C -1.069 173.366 174.600 -0.274 0.000 1.150 78 S CA -0.638 57.362 58.200 -0.334 0.000 1.058 78 S CB 1.162 64.010 63.200 -0.587 0.000 1.032 78 S HN 0.645 nan 8.310 nan 0.000 0.510 79 H N 0.217 119.553 119.070 0.443 0.000 2.768 79 H HA 0.752 5.306 4.556 -0.004 0.000 0.371 79 H C -0.738 174.912 175.328 0.537 0.000 1.151 79 H CA -0.809 55.547 56.048 0.514 0.000 1.165 79 H CB 2.098 32.027 29.762 0.279 0.000 1.722 79 H HN 0.954 nan 8.280 nan 0.000 0.543 80 A N 1.970 125.015 122.820 0.376 0.000 2.398 80 A HA 0.616 4.932 4.320 -0.007 0.000 0.301 80 A C -0.544 177.004 177.584 -0.059 0.000 1.041 80 A CA -0.619 51.406 52.037 -0.020 0.000 0.711 80 A CB 1.233 19.998 19.000 -0.391 0.000 1.240 80 A HN 0.460 nan 8.150 nan 0.000 0.420 81 V N -0.439 119.427 119.914 -0.081 0.000 3.102 81 V HA 0.913 5.029 4.120 -0.007 0.000 0.312 81 V C 0.150 176.260 176.094 0.027 0.000 1.135 81 V CA -0.396 61.899 62.300 -0.008 0.000 1.022 81 V CB 1.307 33.162 31.823 0.053 0.000 1.056 81 V HN 1.036 nan 8.190 nan 0.000 0.436 82 S N 0.708 116.437 115.700 0.047 0.000 2.694 82 S HA 0.392 4.858 4.470 -0.007 0.000 0.278 82 S C 1.468 176.186 174.600 0.197 0.000 1.152 82 S CA 0.336 58.591 58.200 0.092 0.000 1.010 82 S CB 1.460 64.675 63.200 0.025 0.000 1.104 82 S HN 0.976 nan 8.310 nan 0.000 0.547 83 S N 2.232 118.052 115.700 0.200 0.000 2.365 83 S HA -0.149 4.317 4.470 -0.007 0.000 0.225 83 S C 1.592 176.190 174.600 -0.003 0.000 1.039 83 S CA 1.623 59.892 58.200 0.114 0.000 1.033 83 S CB -0.696 62.562 63.200 0.097 0.000 0.887 83 S HN 0.835 nan 8.310 nan 0.000 0.447 84 N N 1.117 119.824 118.700 0.012 0.000 2.567 84 N HA 0.040 4.776 4.740 -0.007 0.000 0.195 84 N C 1.081 176.582 175.510 -0.015 0.000 1.242 84 N CA 0.929 53.973 53.050 -0.010 0.000 0.884 84 N CB -0.506 37.979 38.487 -0.003 0.000 1.007 84 N HN 0.496 nan 8.380 nan 0.000 0.450 85 G N 0.151 108.944 108.800 -0.012 0.000 2.184 85 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.264 85 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.264 85 G C -0.360 174.542 174.900 0.003 0.000 0.975 85 G CA 0.072 45.166 45.100 -0.011 0.000 0.642 85 G HN 0.591 nan 8.290 nan 0.000 0.536 86 N N 0.961 119.664 118.700 0.005 0.000 2.499 86 N HA 0.540 5.276 4.740 -0.007 0.000 0.281 86 N C 0.587 176.099 175.510 0.003 0.000 1.098 86 N CA -0.068 52.984 53.050 0.003 0.000 0.979 86 N CB 0.987 39.472 38.487 -0.002 0.000 1.121 86 N HN 0.514 nan 8.380 nan 0.000 0.466 87 A N 1.270 124.096 122.820 0.010 0.000 2.511 87 A HA 0.108 4.424 4.320 -0.007 0.000 0.242 87 A C 1.183 178.749 177.584 -0.029 0.000 1.069 87 A CA -0.301 51.742 52.037 0.011 0.000 0.763 87 A CB 0.071 19.099 19.000 0.045 0.000 1.001 87 A HN 0.663 nan 8.150 nan 0.000 0.498 88 V N -1.649 118.217 119.914 -0.079 0.000 3.477 88 V HA 0.405 4.521 4.120 -0.007 0.000 0.297 88 V C 0.108 176.087 176.094 -0.190 0.000 1.433 88 V CA 0.154 62.377 62.300 -0.129 0.000 1.052 88 V CB -0.489 31.233 31.823 -0.168 0.000 0.895 88 V HN 0.703 nan 8.190 nan 0.000 0.438 89 E N 0.167 120.262 120.200 -0.175 0.000 2.430 89 E HA 0.452 4.798 4.350 -0.007 0.000 0.279 89 E C -1.639 174.996 176.600 0.059 0.000 1.003 89 E CA -0.566 55.715 56.400 -0.199 0.000 0.801 89 E CB 2.090 31.375 29.700 -0.692 0.000 1.313 89 E HN 0.217 nan 8.360 nan 0.000 0.459 90 D N 1.249 121.750 120.400 0.170 0.000 2.312 90 D HA 0.349 4.985 4.640 -0.007 0.000 0.248 90 D C -2.216 174.328 176.300 0.407 0.000 1.086 90 D CA -1.434 52.706 54.000 0.232 0.000 0.948 90 D CB 0.810 41.715 40.800 0.174 0.000 1.162 90 D HN -0.052 nan 8.370 nan 0.000 0.446 91 P HA 0.022 nan 4.420 nan 0.000 0.267 91 P C -0.394 176.983 177.300 0.128 0.000 1.201 91 P CA -0.008 63.192 63.100 0.166 0.000 0.775 91 P CB 0.428 32.180 31.700 0.087 0.000 0.854 92 M N 1.884 121.370 119.600 -0.191 0.000 2.190 92 M HA 0.271 4.747 4.480 -0.007 0.000 0.312 92 M C -0.522 175.537 176.300 -0.402 0.000 0.990 92 M CA -0.773 54.280 55.300 -0.412 0.000 0.927 92 M CB 1.299 33.196 32.600 -1.171 0.000 1.571 92 M HN 0.211 nan 8.290 nan 0.000 0.427 93 E N 4.764 124.781 120.200 -0.304 0.000 2.316 93 E HA 0.418 4.764 4.350 -0.007 0.000 0.275 93 E C -1.382 174.912 176.600 -0.509 0.000 1.029 93 E CA -0.055 55.983 56.400 -0.603 0.000 0.871 93 E CB 0.632 30.090 29.700 -0.403 0.000 1.022 93 E HN 0.798 nan 8.360 nan 0.000 0.418 94 I N 5.886 126.108 120.570 -0.579 0.000 2.468 94 I HA 0.183 4.349 4.170 -0.007 0.000 0.284 94 I C -0.984 174.915 176.117 -0.363 0.000 1.038 94 I CA -1.001 60.049 61.300 -0.417 0.000 1.083 94 I CB 1.402 39.157 38.000 -0.410 0.000 1.223 94 I HN 0.476 nan 8.210 nan 0.000 0.443 95 L N 8.477 129.543 121.223 -0.262 0.000 2.264 95 L HA 0.574 4.910 4.340 -0.007 0.000 0.289 95 L C -0.762 176.019 176.870 -0.148 0.000 1.044 95 L CA 0.155 54.880 54.840 -0.192 0.000 0.807 95 L CB 0.746 42.720 42.059 -0.142 0.000 1.192 95 L HN 0.404 nan 8.230 nan 0.000 0.425 96 I N 4.722 125.220 120.570 -0.120 0.000 2.362 96 I HA 0.317 4.483 4.170 -0.007 0.000 0.289 96 I C -0.236 175.907 176.117 0.044 0.000 0.994 96 I CA -0.360 60.902 61.300 -0.064 0.000 1.158 96 I CB 1.690 39.597 38.000 -0.155 0.000 1.315 96 I HN 0.550 nan 8.210 nan 0.000 0.451 97 T N 5.634 120.210 114.554 0.036 0.000 2.767 97 T HA 0.333 4.679 4.350 -0.007 0.000 0.284 97 T C 0.042 174.798 174.700 0.094 0.000 0.973 97 T CA -0.469 61.662 62.100 0.052 0.000 0.996 97 T CB 1.595 70.472 68.868 0.015 0.000 0.927 97 T HN 0.159 nan 8.240 nan 0.000 0.456 98 V N 5.145 125.133 119.914 0.123 0.000 2.455 98 V HA 0.235 4.351 4.120 -0.007 0.000 0.273 98 V C 1.338 177.480 176.094 0.080 0.000 1.045 98 V CA -0.613 61.770 62.300 0.137 0.000 0.976 98 V CB 0.288 32.212 31.823 0.168 0.000 0.993 98 V HN 1.118 nan 8.190 nan 0.000 0.475 99 T N 0.000 114.597 114.554 0.071 0.000 3.816 99 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 99 T CA 0.000 62.129 62.100 0.048 0.000 1.349 99 T CB 0.000 68.893 68.868 0.041 0.000 0.612 99 T HN 0.000 nan 8.240 nan 0.000 0.658