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 2w9p_1_B DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 4 G C 0.000 174.919 174.900 0.031 0.000 0.946 4 G CA 0.000 45.117 45.100 0.029 0.000 0.502 5 I N 0.874 121.461 120.570 0.027 0.000 2.406 5 I HA 0.333 4.506 4.170 0.004 0.000 0.293 5 I C 0.344 176.466 176.117 0.010 0.000 1.101 5 I CA -0.319 60.996 61.300 0.025 0.000 1.334 5 I CB 0.829 38.818 38.000 -0.018 0.000 1.421 5 I HN 0.149 nan 8.210 nan 0.000 0.513 6 V N 5.924 125.848 119.914 0.015 0.000 2.483 6 V HA 0.330 4.453 4.120 0.004 0.000 0.295 6 V C 0.071 176.170 176.094 0.008 0.000 1.035 6 V CA -0.847 61.460 62.300 0.011 0.000 0.896 6 V CB 1.635 33.468 31.823 0.015 0.000 0.986 6 V HN 0.642 nan 8.190 nan 0.000 0.447 7 N N 2.618 121.321 118.700 0.005 0.000 2.414 7 N HA 0.347 5.089 4.740 0.004 0.000 0.256 7 N C -0.572 174.938 175.510 0.001 0.000 1.029 7 N CA -0.346 52.703 53.050 -0.001 0.000 0.948 7 N CB 1.426 39.912 38.487 -0.001 0.000 1.102 7 N HN 0.476 nan 8.380 nan 0.000 0.496 8 V N 4.857 124.753 119.914 -0.030 0.000 2.397 8 V HA 0.118 4.240 4.120 0.004 0.000 0.262 8 V C -1.092 175.004 176.094 0.002 0.000 1.047 8 V CA -0.912 61.371 62.300 -0.028 0.000 1.003 8 V CB 0.723 32.438 31.823 -0.181 0.000 1.037 8 V HN 0.718 nan 8.190 nan 0.000 0.480 9 P HA -0.013 nan 4.420 nan 0.000 0.242 9 P C 0.130 177.485 177.300 0.091 0.000 1.197 9 P CA 0.455 63.593 63.100 0.063 0.000 0.765 9 P CB 0.095 31.831 31.700 0.061 0.000 0.936 10 N N -0.472 118.317 118.700 0.148 0.000 2.644 10 N HA 0.151 4.893 4.740 0.004 0.000 0.313 10 N C -1.824 173.852 175.510 0.277 0.000 1.863 10 N CA -1.821 51.346 53.050 0.195 0.000 0.918 10 N CB -0.041 38.571 38.487 0.209 0.000 1.320 10 N HN 0.071 nan 8.380 nan 0.000 0.490 11 P HA -0.127 nan 4.420 nan 0.000 0.222 11 P C -0.054 177.458 177.300 0.354 0.000 1.147 11 P CA 1.081 64.285 63.100 0.175 0.000 0.790 11 P CB 0.220 31.967 31.700 0.078 0.000 0.780 12 N N -0.491 118.386 118.700 0.295 0.000 2.279 12 N HA 0.063 4.805 4.740 0.004 0.000 0.226 12 N C -0.098 175.535 175.510 0.204 0.000 1.126 12 N CA -0.347 52.866 53.050 0.272 0.000 0.846 12 N CB -0.400 38.203 38.487 0.194 0.000 1.050 12 N HN 0.015 nan 8.380 nan 0.000 0.502 13 N N -0.024 118.799 118.700 0.204 0.000 2.407 13 N HA -0.045 4.698 4.740 0.004 0.000 0.250 13 N C 0.973 176.385 175.510 -0.165 0.000 1.236 13 N CA 0.585 53.598 53.050 -0.061 0.000 0.879 13 N CB 0.547 38.842 38.487 -0.319 0.000 1.088 13 N HN 0.079 nan 8.380 nan 0.000 0.450 14 T N 0.717 115.181 114.554 -0.150 0.000 3.098 14 T HA -0.112 4.240 4.350 0.004 0.000 0.266 14 T C 1.654 176.229 174.700 -0.207 0.000 1.145 14 T CA 0.904 62.930 62.100 -0.123 0.000 1.092 14 T CB 0.072 68.895 68.868 -0.075 0.000 0.908 14 T HN 0.389 nan 8.240 nan 0.000 0.526 15 K N 1.182 121.347 120.400 -0.391 0.000 2.116 15 K HA 0.127 4.450 4.320 0.004 0.000 0.203 15 K C 1.534 177.939 176.600 -0.324 0.000 1.052 15 K CA 1.158 57.206 56.287 -0.398 0.000 0.952 15 K CB -0.524 31.667 32.500 -0.516 0.000 0.729 15 K HN 0.453 nan 8.250 nan 0.000 0.446 16 F N 1.005 120.898 119.950 -0.095 0.000 2.146 16 F HA -0.161 4.368 4.527 0.004 0.000 0.298 16 F C 2.623 178.344 175.800 -0.130 0.000 1.096 16 F CA 0.710 58.645 58.000 -0.107 0.000 1.275 16 F CB -0.378 38.612 39.000 -0.017 0.000 1.008 16 F HN 0.169 nan 8.300 nan 0.000 0.480 17 Q N 1.806 121.623 119.800 0.027 0.000 2.062 17 Q HA -0.279 4.063 4.340 0.004 0.000 0.209 17 Q C 1.748 177.607 176.000 -0.235 0.000 0.996 17 Q CA 2.218 57.938 55.803 -0.138 0.000 0.859 17 Q CB -0.476 28.245 28.738 -0.029 0.000 0.920 17 Q HN 0.502 nan 8.270 nan 0.000 0.415 18 E N 0.121 120.232 120.200 -0.148 0.000 2.153 18 E HA -0.131 4.222 4.350 0.004 0.000 0.194 18 E C 2.261 178.820 176.600 -0.068 0.000 0.988 18 E CA 1.200 57.529 56.400 -0.118 0.000 0.811 18 E CB -0.077 29.555 29.700 -0.114 0.000 0.746 18 E HN 0.360 nan 8.360 nan 0.000 0.466 19 L N 0.194 121.378 121.223 -0.066 0.000 2.027 19 L HA -0.141 4.201 4.340 0.004 0.000 0.206 19 L C 2.561 179.442 176.870 0.018 0.000 1.074 19 L CA 0.933 55.773 54.840 -0.001 0.000 0.745 19 L CB -0.501 41.508 42.059 -0.083 0.000 0.898 19 L HN 0.151 nan 8.230 nan 0.000 0.433 20 A N -0.138 122.628 122.820 -0.090 0.000 1.865 20 A HA -0.232 4.091 4.320 0.004 0.000 0.217 20 A C 2.441 179.896 177.584 -0.215 0.000 1.191 20 A CA 1.566 53.504 52.037 -0.165 0.000 0.623 20 A CB -0.544 18.211 19.000 -0.409 0.000 0.826 20 A HN 0.207 nan 8.150 nan 0.000 0.444 21 R N -1.509 118.779 120.500 -0.354 0.000 2.096 21 R HA -0.126 4.217 4.340 0.004 0.000 0.235 21 R C 1.902 178.165 176.300 -0.061 0.000 1.127 21 R CA 1.538 57.502 56.100 -0.227 0.000 0.968 21 R CB -1.062 29.115 30.300 -0.205 0.000 0.861 21 R HN 0.619 nan 8.270 nan 0.000 0.440 22 F N 1.117 120.987 119.950 -0.133 0.000 2.134 22 F HA -0.142 4.387 4.527 0.002 0.000 0.299 22 F C 2.064 177.813 175.800 -0.085 0.000 1.097 22 F CA 1.162 59.101 58.000 -0.100 0.000 1.264 22 F CB -0.691 38.254 39.000 -0.093 0.000 1.001 22 F HN 0.026 nan 8.300 nan 0.000 0.479 23 A N 1.309 123.931 122.820 -0.330 0.000 1.877 23 A HA -0.147 4.175 4.320 0.004 0.000 0.216 23 A C 2.302 179.592 177.584 -0.490 0.000 1.186 23 A CA 1.844 53.664 52.037 -0.360 0.000 0.620 23 A CB -1.077 18.007 19.000 0.140 0.000 0.822 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 I N 0.252 120.677 120.570 -0.242 0.000 2.069 24 I HA -0.315 3.857 4.170 0.004 0.000 0.237 24 I C 2.749 178.693 176.117 -0.287 0.000 1.053 24 I CA 2.164 63.309 61.300 -0.258 0.000 1.311 24 I CB -1.501 36.480 38.000 -0.032 0.000 1.030 24 I HN 0.576 nan 8.210 nan 0.000 0.398 25 Q N 0.778 120.459 119.800 -0.199 0.000 2.152 25 Q HA -0.281 4.062 4.340 0.004 0.000 0.206 25 Q C 1.889 177.750 176.000 -0.233 0.000 0.985 25 Q CA 2.141 57.853 55.803 -0.152 0.000 0.863 25 Q CB -0.390 28.321 28.738 -0.044 0.000 0.904 25 Q HN 0.545 nan 8.270 nan 0.000 0.422 26 D N -0.843 119.307 120.400 -0.417 0.000 2.097 26 D HA -0.179 4.464 4.640 0.004 0.000 0.197 26 D C 1.754 177.845 176.300 -0.348 0.000 0.984 26 D CA 0.985 54.723 54.000 -0.436 0.000 0.826 26 D CB -0.188 40.185 40.800 -0.711 0.000 0.973 26 D HN 0.343 nan 8.370 nan 0.000 0.460 27 Y N 1.843 121.759 120.300 -0.640 0.000 2.274 27 Y HA -0.147 4.406 4.550 0.004 0.000 0.290 27 Y C 1.840 177.522 175.900 -0.363 0.000 1.145 27 Y CA 1.745 59.487 58.100 -0.597 0.000 1.203 27 Y CB -0.331 37.493 38.460 -1.059 0.000 0.984 27 Y HN 0.048 nan 8.280 nan 0.000 0.533 28 N N -0.186 118.362 118.700 -0.253 0.000 2.028 28 N HA -0.172 4.571 4.740 0.004 0.000 0.194 28 N C 1.439 176.801 175.510 -0.247 0.000 1.050 28 N CA 1.430 54.342 53.050 -0.230 0.000 0.848 28 N CB -0.164 38.248 38.487 -0.125 0.000 1.038 28 N HN 0.036 nan 8.380 nan 0.000 0.423 29 K N 1.180 121.467 120.400 -0.188 0.000 2.515 29 K HA -0.069 4.254 4.320 0.004 0.000 0.196 29 K C 1.422 177.919 176.600 -0.172 0.000 1.038 29 K CA 0.742 56.939 56.287 -0.150 0.000 0.967 29 K CB 0.062 32.502 32.500 -0.100 0.000 0.780 29 K HN 0.322 nan 8.250 nan 0.000 0.483 30 K N 0.736 120.994 120.400 -0.236 0.000 2.230 30 K HA 0.013 4.336 4.320 0.004 0.000 0.219 30 K C 0.901 177.337 176.600 -0.274 0.000 1.033 30 K CA 0.180 56.337 56.287 -0.216 0.000 0.937 30 K CB 0.308 32.687 32.500 -0.201 0.000 1.018 30 K HN -0.146 nan 8.250 nan 0.000 0.463 31 Q N 1.401 120.925 119.800 -0.459 0.000 2.579 31 Q HA 0.185 4.528 4.340 0.004 0.000 0.344 31 Q C -0.950 174.759 176.000 -0.485 0.000 0.997 31 Q CA 0.029 55.549 55.803 -0.471 0.000 0.991 31 Q CB -0.349 28.035 28.738 -0.590 0.000 1.279 31 Q HN 0.381 nan 8.270 nan 0.000 0.420 32 N N -1.483 117.001 118.700 -0.359 0.000 2.765 32 N HA -0.292 4.451 4.740 0.004 0.000 0.248 32 N C -0.064 175.200 175.510 -0.411 0.000 1.063 32 N CA 0.297 53.161 53.050 -0.310 0.000 0.862 32 N CB -0.923 37.419 38.487 -0.242 0.000 1.145 32 N HN 0.452 nan 8.380 nan 0.000 0.581 33 A N 0.093 122.644 122.820 -0.447 0.000 2.475 33 A HA 0.126 4.448 4.320 0.004 0.000 0.239 33 A C 0.738 178.165 177.584 -0.260 0.000 1.087 33 A CA 0.733 52.561 52.037 -0.348 0.000 0.779 33 A CB 0.052 18.963 19.000 -0.149 0.000 1.036 33 A HN 0.489 nan 8.150 nan 0.000 0.506 34 H N -0.523 118.583 119.070 0.060 0.000 2.893 34 H HA 0.262 4.821 4.556 0.005 0.000 0.270 34 H C 0.010 175.387 175.328 0.081 0.000 1.095 34 H CA -0.316 55.767 56.048 0.058 0.000 1.186 34 H CB 0.021 29.817 29.762 0.057 0.000 1.562 34 H HN 0.581 nan 8.280 nan 0.000 0.536 35 L N -0.134 121.208 121.223 0.198 0.000 2.453 35 L HA 0.467 4.810 4.340 0.004 0.000 0.261 35 L C -0.360 176.583 176.870 0.122 0.000 1.179 35 L CA -0.670 54.267 54.840 0.162 0.000 0.813 35 L CB 0.841 42.984 42.059 0.141 0.000 1.110 35 L HN -0.093 nan 8.230 nan 0.000 0.466 36 E N 0.615 120.889 120.200 0.124 0.000 2.238 36 E HA 0.438 4.791 4.350 0.004 0.000 0.267 36 E C -1.302 175.403 176.600 0.174 0.000 0.887 36 E CA -0.527 55.950 56.400 0.128 0.000 0.769 36 E CB 2.159 31.917 29.700 0.098 0.000 1.187 36 E HN 0.461 nan 8.360 nan 0.000 0.416 37 F N 2.858 122.831 119.950 0.038 0.000 2.443 37 F HA 0.174 4.704 4.527 0.005 0.000 0.353 37 F C 0.366 176.195 175.800 0.048 0.000 1.101 37 F CA 0.070 58.097 58.000 0.045 0.000 1.226 37 F CB 0.542 39.568 39.000 0.043 0.000 1.140 37 F HN 0.295 nan 8.300 nan 0.000 0.557 38 V N 3.265 122.756 119.914 -0.705 0.000 2.784 38 V HA 0.192 4.315 4.120 0.004 0.000 0.231 38 V C -0.313 175.140 176.094 -1.068 0.000 1.128 38 V CA 0.459 62.383 62.300 -0.628 0.000 1.178 38 V CB 0.160 31.803 31.823 -0.300 0.000 0.943 38 V HN 0.799 nan 8.190 nan 0.000 0.500 39 E N -0.346 119.154 120.200 -1.165 0.000 2.378 39 E HA 0.252 4.605 4.350 0.004 0.000 0.283 39 E C -1.394 175.080 176.600 -0.209 0.000 0.979 39 E CA -0.525 55.495 56.400 -0.634 0.000 0.795 39 E CB 1.477 31.034 29.700 -0.238 0.000 1.221 39 E HN 0.428 nan 8.360 nan 0.000 0.428 40 N N 3.647 122.484 118.700 0.228 0.000 2.430 40 N HA 0.103 4.845 4.740 0.004 0.000 0.265 40 N C 0.393 175.984 175.510 0.133 0.000 1.100 40 N CA -0.345 52.877 53.050 0.286 0.000 0.961 40 N CB 0.754 39.447 38.487 0.343 0.000 1.075 40 N HN 0.330 nan 8.380 nan 0.000 0.478 41 L N 1.866 123.146 121.223 0.096 0.000 2.249 41 L HA 0.204 4.546 4.340 0.004 0.000 0.207 41 L C 0.465 177.364 176.870 0.049 0.000 1.090 41 L CA 1.081 55.953 54.840 0.053 0.000 0.802 41 L CB -0.877 41.200 42.059 0.031 0.000 0.947 41 L HN 0.618 nan 8.230 nan 0.000 0.453 42 N N -0.815 117.917 118.700 0.053 0.000 2.635 42 N HA 0.200 4.943 4.740 0.004 0.000 0.260 42 N C -1.884 173.639 175.510 0.021 0.000 1.078 42 N CA -0.134 52.934 53.050 0.029 0.000 1.012 42 N CB 1.949 40.447 38.487 0.019 0.000 1.677 42 N HN -0.288 nan 8.380 nan 0.000 0.514 43 V N 3.049 122.951 119.914 -0.020 0.000 2.357 43 V HA 0.403 4.526 4.120 0.004 0.000 0.281 43 V C 0.081 176.163 176.094 -0.019 0.000 1.015 43 V CA -0.704 61.570 62.300 -0.044 0.000 0.827 43 V CB 1.080 32.756 31.823 -0.245 0.000 1.018 43 V HN 0.535 nan 8.190 nan 0.000 0.432 44 K N 2.721 123.165 120.400 0.073 0.000 2.098 44 K HA 0.674 4.997 4.320 0.004 0.000 0.244 44 K C -0.043 176.657 176.600 0.168 0.000 1.014 44 K CA -0.407 55.938 56.287 0.095 0.000 0.917 44 K CB 0.886 33.431 32.500 0.075 0.000 1.072 44 K HN 0.779 nan 8.250 nan 0.000 0.477 45 E N 1.418 121.688 120.200 0.117 0.000 2.347 45 E HA 0.114 4.466 4.350 0.004 0.000 0.285 45 E C -1.525 175.075 176.600 0.000 0.000 0.925 45 E CA -0.337 56.035 56.400 -0.047 0.000 0.779 45 E CB 1.388 30.954 29.700 -0.224 0.000 1.233 45 E HN 0.696 nan 8.360 nan 0.000 0.414 46 Q N 1.779 121.575 119.800 -0.006 0.000 3.111 46 Q HA 0.764 5.106 4.340 0.004 0.000 0.372 46 Q C -0.702 175.301 176.000 0.004 0.000 0.781 46 Q CA -0.690 55.138 55.803 0.042 0.000 0.866 46 Q CB 1.225 30.058 28.738 0.158 0.000 1.351 46 Q HN 0.317 nan 8.270 nan 0.000 0.453 47 V N -1.473 118.477 119.914 0.061 0.000 3.541 47 V HA -0.224 3.898 4.120 0.004 0.000 0.507 47 V C 0.440 176.587 176.094 0.089 0.000 0.682 47 V CA 0.650 63.005 62.300 0.091 0.000 2.058 47 V CB -0.566 31.340 31.823 0.139 0.000 2.485 47 V HN 0.750 nan 8.190 nan 0.000 0.509 48 V N 1.507 121.489 119.914 0.115 0.000 2.788 48 V HA 0.088 4.211 4.120 0.004 0.000 0.241 48 V C 1.999 178.198 176.094 0.176 0.000 1.083 48 V CA 2.084 64.454 62.300 0.117 0.000 1.103 48 V CB 0.466 32.341 31.823 0.087 0.000 0.800 48 V HN 1.332 nan 8.190 nan 0.000 0.476 49 A N -0.423 122.544 122.820 0.246 0.000 1.972 49 A HA 0.282 4.605 4.320 0.004 0.000 0.219 49 A C 1.447 179.277 177.584 0.410 0.000 1.169 49 A CA 2.124 54.391 52.037 0.384 0.000 0.635 49 A CB -0.424 18.875 19.000 0.500 0.000 0.810 49 A HN 0.715 nan 8.150 nan 0.000 0.446 50 G N -2.153 106.837 108.800 0.316 0.000 2.637 50 G HA2 0.412 4.374 3.960 0.004 0.000 0.112 50 G HA3 0.412 4.374 3.960 0.004 0.000 0.112 50 G C -1.295 173.652 174.900 0.079 0.000 1.181 50 G CA -0.123 45.011 45.100 0.057 0.000 1.150 50 G HN 0.089 nan 8.290 nan 0.000 0.561 51 I N 1.026 121.582 120.570 -0.023 0.000 2.433 51 I HA 0.578 4.750 4.170 0.004 0.000 0.292 51 I C -0.657 175.446 176.117 -0.023 0.000 1.001 51 I CA -0.581 60.684 61.300 -0.057 0.000 1.119 51 I CB 1.489 39.416 38.000 -0.121 0.000 1.289 51 I HN 0.513 nan 8.210 nan 0.000 0.438 52 M N 7.936 127.478 119.600 -0.096 0.000 2.066 52 M HA 0.407 4.890 4.480 0.004 0.000 0.340 52 M C -1.717 174.299 176.300 -0.474 0.000 1.053 52 M CA -0.208 55.020 55.300 -0.120 0.000 0.983 52 M CB 0.522 33.063 32.600 -0.098 0.000 1.520 52 M HN 0.260 nan 8.290 nan 0.000 0.428 53 Y N 4.426 124.607 120.300 -0.198 0.000 2.308 53 Y HA 0.405 4.957 4.550 0.003 0.000 0.329 53 Y C -1.051 174.668 175.900 -0.302 0.000 1.111 53 Y CA 0.106 58.101 58.100 -0.175 0.000 1.179 53 Y CB 0.861 39.307 38.460 -0.023 0.000 1.201 53 Y HN 0.531 nan 8.280 nan 0.000 0.483 54 Y N 4.000 124.389 120.300 0.148 0.000 2.575 54 Y HA 0.459 5.012 4.550 0.004 0.000 0.326 54 Y C -0.396 175.545 175.900 0.067 0.000 0.979 54 Y CA -0.665 57.486 58.100 0.086 0.000 1.286 54 Y CB 0.362 38.843 38.460 0.033 0.000 1.093 54 Y HN 0.364 nan 8.280 nan 0.000 0.501 55 I N 3.024 123.703 120.570 0.182 0.000 2.336 55 I HA 0.352 4.525 4.170 0.004 0.000 0.292 55 I C -0.239 175.927 176.117 0.082 0.000 0.991 55 I CA -0.498 60.871 61.300 0.116 0.000 1.227 55 I CB 1.686 39.746 38.000 0.099 0.000 1.366 55 I HN 0.430 nan 8.210 nan 0.000 0.466 56 T N 7.513 122.111 114.554 0.072 0.000 2.788 56 T HA 0.590 4.943 4.350 0.004 0.000 0.296 56 T C -0.263 174.489 174.700 0.086 0.000 1.009 56 T CA -0.545 61.585 62.100 0.049 0.000 0.949 56 T CB 0.792 69.678 68.868 0.031 0.000 0.946 56 T HN 0.340 nan 8.240 nan 0.000 0.453 57 L N 0.902 122.186 121.223 0.102 0.000 2.298 57 L HA 1.084 5.427 4.340 0.004 0.000 0.268 57 L C -0.375 176.585 176.870 0.150 0.000 1.010 57 L CA -1.487 53.469 54.840 0.194 0.000 0.812 57 L CB 0.904 43.160 42.059 0.328 0.000 1.331 57 L HN 0.536 nan 8.230 nan 0.000 0.450 58 A N 0.093 122.980 122.820 0.112 0.000 2.353 58 A HA 0.967 5.289 4.320 0.004 0.000 0.299 58 A C -0.659 176.930 177.584 0.009 0.000 1.089 58 A CA 0.100 52.168 52.037 0.052 0.000 0.736 58 A CB 0.984 19.960 19.000 -0.040 0.000 1.195 58 A HN 1.343 nan 8.150 nan 0.000 0.447 59 A N 1.218 124.129 122.820 0.152 0.000 2.498 59 A HA 0.882 5.204 4.320 0.004 0.000 0.298 59 A C -0.388 177.297 177.584 0.167 0.000 1.075 59 A CA -0.400 51.722 52.037 0.142 0.000 0.714 59 A CB 1.611 20.721 19.000 0.182 0.000 1.299 59 A HN 1.105 nan 8.150 nan 0.000 0.407 60 T N 0.390 115.013 114.554 0.116 0.000 2.779 60 T HA 0.454 4.807 4.350 0.004 0.000 0.280 60 T C -0.944 173.837 174.700 0.135 0.000 0.987 60 T CA -0.223 61.943 62.100 0.111 0.000 0.966 60 T CB 0.490 69.390 68.868 0.055 0.000 0.933 60 T HN 0.682 nan 8.240 nan 0.000 0.442 61 D N 4.703 125.195 120.400 0.154 0.000 2.336 61 D HA 0.102 4.744 4.640 0.004 0.000 0.249 61 D C 0.452 176.818 176.300 0.110 0.000 1.213 61 D CA -0.227 53.873 54.000 0.166 0.000 0.870 61 D CB 0.373 41.286 40.800 0.188 0.000 1.076 61 D HN 0.520 nan 8.370 nan 0.000 0.483 62 D N 3.656 124.116 120.400 0.099 0.000 2.740 62 D HA -0.312 4.330 4.640 0.004 0.000 0.126 62 D C 0.692 177.005 176.300 0.021 0.000 0.965 62 D CA 1.590 55.615 54.000 0.042 0.000 0.537 62 D CB 0.257 41.045 40.800 -0.019 0.000 0.956 62 D HN 0.854 nan 8.370 nan 0.000 0.404 63 A N 1.816 124.640 122.820 0.008 0.000 3.132 63 A HA -0.103 4.219 4.320 0.004 0.000 0.266 63 A C 1.187 178.778 177.584 0.011 0.000 1.216 63 A CA 1.881 53.920 52.037 0.004 0.000 0.985 63 A CB -1.909 17.088 19.000 -0.004 0.000 1.102 63 A HN 1.988 nan 8.150 nan 0.000 0.833 64 G N -2.117 106.696 108.800 0.021 0.000 2.683 64 G HA2 0.148 4.111 3.960 0.004 0.000 0.234 64 G HA3 0.148 4.111 3.960 0.004 0.000 0.234 64 G C -0.548 174.367 174.900 0.025 0.000 1.135 64 G CA 0.428 45.540 45.100 0.021 0.000 0.975 64 G HN 1.166 nan 8.290 nan 0.000 0.511 65 K N 0.695 121.119 120.400 0.039 0.000 2.530 65 K HA 0.365 4.687 4.320 0.004 0.000 0.230 65 K C 0.276 176.907 176.600 0.052 0.000 1.002 65 K CA -0.569 55.741 56.287 0.039 0.000 1.014 65 K CB 1.374 33.900 32.500 0.044 0.000 1.286 65 K HN 0.326 nan 8.250 nan 0.000 0.480 66 K N 3.301 123.722 120.400 0.035 0.000 2.378 66 K HA 0.119 4.441 4.320 0.004 0.000 0.288 66 K C -0.638 175.979 176.600 0.029 0.000 1.057 66 K CA 0.135 56.444 56.287 0.038 0.000 0.971 66 K CB 0.383 32.889 32.500 0.010 0.000 0.975 66 K HN 0.322 nan 8.250 nan 0.000 0.475 67 K N 4.331 124.766 120.400 0.059 0.000 2.221 67 K HA 0.468 4.790 4.320 0.004 0.000 0.243 67 K C -0.182 176.401 176.600 -0.028 0.000 0.968 67 K CA -0.991 55.285 56.287 -0.019 0.000 0.846 67 K CB 1.453 33.924 32.500 -0.049 0.000 1.141 67 K HN 0.586 nan 8.250 nan 0.000 0.434 68 I N -1.413 119.053 120.570 -0.174 0.000 2.530 68 I HA 0.522 4.694 4.170 0.004 0.000 0.297 68 I C -1.278 174.649 176.117 -0.316 0.000 1.011 68 I CA -0.800 60.435 61.300 -0.108 0.000 1.107 68 I CB 1.065 39.026 38.000 -0.066 0.000 1.285 68 I HN 0.499 nan 8.210 nan 0.000 0.436 69 Y N 2.806 123.002 120.300 -0.173 0.000 2.633 69 Y HA 0.599 5.151 4.550 0.004 0.000 0.339 69 Y C -0.674 175.042 175.900 -0.306 0.000 1.045 69 Y CA -0.981 56.920 58.100 -0.332 0.000 1.098 69 Y CB 2.216 40.264 38.460 -0.687 0.000 1.296 69 Y HN 0.521 nan 8.280 nan 0.000 0.494 70 K N 0.611 120.905 120.400 -0.177 0.000 2.604 70 K HA 0.893 5.215 4.320 0.004 0.000 0.247 70 K C -1.617 174.879 176.600 -0.174 0.000 0.956 70 K CA -0.807 55.404 56.287 -0.126 0.000 0.896 70 K CB 1.798 34.263 32.500 -0.059 0.000 1.131 70 K HN 0.593 nan 8.250 nan 0.000 0.440 71 A N 3.571 126.310 122.820 -0.135 0.000 2.324 71 A HA 0.569 4.891 4.320 0.004 0.000 0.330 71 A C -0.951 176.684 177.584 0.085 0.000 1.165 71 A CA -0.895 51.124 52.037 -0.030 0.000 0.813 71 A CB 0.855 19.868 19.000 0.021 0.000 1.197 71 A HN 0.728 nan 8.150 nan 0.000 0.484 72 K N 1.804 122.270 120.400 0.111 0.000 2.413 72 K HA 0.616 4.939 4.320 0.004 0.000 0.257 72 K C -1.562 175.101 176.600 0.105 0.000 0.946 72 K CA -0.050 56.284 56.287 0.077 0.000 0.823 72 K CB 1.860 34.406 32.500 0.077 0.000 1.109 72 K HN 0.634 nan 8.250 nan 0.000 0.427 73 I N 2.158 122.805 120.570 0.128 0.000 2.466 73 I HA 0.250 4.423 4.170 0.004 0.000 0.289 73 I C -1.015 175.306 176.117 0.339 0.000 1.026 73 I CA -0.858 60.584 61.300 0.237 0.000 1.078 73 I CB 1.302 39.444 38.000 0.236 0.000 1.249 73 I HN 0.551 nan 8.210 nan 0.000 0.429 74 W N 7.974 129.365 121.300 0.152 0.000 2.332 74 W HA 0.588 5.250 4.660 0.004 0.000 0.306 74 W C -1.127 175.519 176.519 0.212 0.000 1.149 74 W CA -0.563 56.871 57.345 0.148 0.000 1.271 74 W CB 0.887 30.424 29.460 0.130 0.000 1.243 74 W HN 0.089 nan 8.180 nan 0.000 0.459 75 V N 6.889 126.848 119.914 0.075 0.000 2.628 75 V HA 0.445 4.568 4.120 0.004 0.000 0.306 75 V C -0.402 175.471 176.094 -0.369 0.000 1.045 75 V CA -1.265 61.004 62.300 -0.052 0.000 0.905 75 V CB 2.034 33.962 31.823 0.174 0.000 0.997 75 V HN 0.308 nan 8.190 nan 0.000 0.436 76 K N 3.300 123.429 120.400 -0.452 0.000 2.626 76 K HA 0.342 4.664 4.320 0.004 0.000 0.223 76 K C 0.366 176.636 176.600 -0.549 0.000 0.992 76 K CA -0.487 55.343 56.287 -0.761 0.000 1.024 76 K CB 1.528 33.277 32.500 -1.252 0.000 1.225 76 K HN 0.578 nan 8.250 nan 0.000 0.498 77 E N 1.478 121.523 120.200 -0.259 0.000 2.085 77 E HA -0.182 4.170 4.350 0.004 0.000 0.194 77 E C 1.198 177.792 176.600 -0.010 0.000 0.994 77 E CA 1.311 57.676 56.400 -0.058 0.000 0.801 77 E CB 0.116 29.872 29.700 0.092 0.000 0.743 77 E HN 0.702 nan 8.360 nan 0.000 0.453 78 W N 0.834 122.103 121.300 -0.051 0.000 3.391 78 W HA 0.240 4.903 4.660 0.005 0.000 0.275 78 W C 0.496 176.986 176.519 -0.048 0.000 1.318 78 W CA 0.116 57.433 57.345 -0.047 0.000 1.665 78 W CB -0.382 29.047 29.460 -0.052 0.000 1.078 78 W HN 0.064 nan 8.180 nan 0.000 0.732 79 E N 1.108 121.159 120.200 -0.247 0.000 2.835 79 E HA -0.093 4.259 4.350 0.004 0.000 0.183 79 E C 0.943 177.491 176.600 -0.087 0.000 0.934 79 E CA 0.659 56.930 56.400 -0.215 0.000 1.324 79 E CB -0.059 29.304 29.700 -0.561 0.000 1.038 79 E HN 0.107 nan 8.360 nan 0.000 0.481 80 D N -0.289 120.057 120.400 -0.090 0.000 2.758 80 D HA -0.276 4.367 4.640 0.004 0.000 0.191 80 D C -0.284 175.948 176.300 -0.114 0.000 1.036 80 D CA 0.704 54.651 54.000 -0.089 0.000 1.030 80 D CB -1.523 39.231 40.800 -0.077 0.000 1.109 80 D HN 0.233 nan 8.370 nan 0.000 0.430 81 F N 1.516 121.281 119.950 -0.309 0.000 2.529 81 F HA 0.319 4.846 4.527 0.001 0.000 0.365 81 F C 1.011 176.643 175.800 -0.280 0.000 1.102 81 F CA 0.700 58.514 58.000 -0.310 0.000 1.271 81 F CB 0.530 39.279 39.000 -0.418 0.000 1.120 81 F HN -0.143 nan 8.300 nan 0.000 0.579 82 K N 4.727 125.013 120.400 -0.191 0.000 2.523 82 K HA 0.393 4.716 4.320 0.004 0.000 0.257 82 K C -1.361 175.258 176.600 0.032 0.000 0.932 82 K CA -1.066 55.174 56.287 -0.077 0.000 0.812 82 K CB 2.281 34.587 32.500 -0.324 0.000 1.326 82 K HN 0.356 nan 8.250 nan 0.000 0.433 83 K N 2.131 122.741 120.400 0.349 0.000 2.619 83 K HA 0.214 4.536 4.320 0.004 0.000 0.251 83 K C -1.348 175.467 176.600 0.359 0.000 0.987 83 K CA -0.491 56.023 56.287 0.378 0.000 0.844 83 K CB 1.861 34.661 32.500 0.500 0.000 1.237 83 K HN 0.406 nan 8.250 nan 0.000 0.447 84 V N 5.320 125.384 119.914 0.249 0.000 2.370 84 V HA 0.048 4.170 4.120 0.004 0.000 0.257 84 V C 1.599 177.764 176.094 0.117 0.000 1.064 84 V CA -0.280 62.097 62.300 0.128 0.000 0.975 84 V CB 0.533 32.320 31.823 -0.059 0.000 1.067 84 V HN 0.582 nan 8.190 nan 0.000 0.485 85 V N 1.602 121.591 119.914 0.126 0.000 3.461 85 V HA 0.336 4.458 4.120 0.004 0.000 0.267 85 V C 0.486 176.634 176.094 0.089 0.000 1.186 85 V CA 0.943 63.293 62.300 0.084 0.000 1.154 85 V CB -0.384 31.465 31.823 0.043 0.000 0.802 85 V HN 0.886 nan 8.190 nan 0.000 0.474 86 E N -0.970 119.302 120.200 0.121 0.000 2.389 86 E HA 0.497 4.849 4.350 0.004 0.000 0.281 86 E C -2.005 174.731 176.600 0.225 0.000 1.072 86 E CA -0.715 55.773 56.400 0.147 0.000 0.845 86 E CB 2.064 31.831 29.700 0.112 0.000 1.239 86 E HN 0.135 nan 8.360 nan 0.000 0.434 87 F N 2.818 122.793 119.950 0.042 0.000 3.397 87 F HA 0.395 4.925 4.527 0.004 0.000 0.406 87 F C -1.355 174.472 175.800 0.044 0.000 1.166 87 F CA -0.522 57.486 58.000 0.014 0.000 1.322 87 F CB 0.579 39.550 39.000 -0.048 0.000 2.322 87 F HN 0.221 nan 8.300 nan 0.000 0.709 88 K N 2.269 122.674 120.400 0.008 0.000 2.106 88 K HA 0.660 4.982 4.320 0.004 0.000 0.246 88 K C -1.216 175.342 176.600 -0.070 0.000 0.987 88 K CA -0.669 55.632 56.287 0.023 0.000 0.904 88 K CB 1.357 33.858 32.500 0.003 0.000 1.071 88 K HN 0.505 nan 8.250 nan 0.000 0.453 89 L N 1.133 122.285 121.223 -0.120 0.000 2.399 89 L HA 0.520 4.863 4.340 0.004 0.000 0.265 89 L C -0.754 175.958 176.870 -0.264 0.000 1.089 89 L CA -0.308 54.298 54.840 -0.391 0.000 0.802 89 L CB 1.414 43.243 42.059 -0.385 0.000 1.180 89 L HN 0.391 nan 8.230 nan 0.000 0.454 90 V N 0.000 119.728 119.914 -0.310 0.000 2.409 90 V HA 0.000 4.123 4.120 0.004 0.000 0.244 90 V CA 0.000 62.190 62.300 -0.183 0.000 1.235 90 V CB 0.000 31.734 31.823 -0.149 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556