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 2es7_1_B DATA FIRST_RESID 7 DATA SEQUENCE FSALWQRLLT RGWQPVEASX XXXXXXXVGD GVILLSSDPR RXXXXSDNPV DATA SEQUENCE XIAELLREFP QFDWQVAVAD LEQSEAIGDR FNVRRFPATL VFTDGXXXXA DATA SEQUENCE LSGIHPWAEL LTLXRSIVD 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.850 175.800 0.084 0.000 0.967 7 F CA 0.000 58.021 58.000 0.035 0.000 1.383 7 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 8 S N 0.998 116.712 115.700 0.023 0.000 2.359 8 S HA -0.180 4.290 4.470 0.000 0.000 0.223 8 S C 2.219 176.796 174.600 -0.037 0.000 1.039 8 S CA 2.164 60.369 58.200 0.009 0.000 1.042 8 S CB -0.669 62.568 63.200 0.061 0.000 0.915 8 S HN 0.593 nan 8.310 nan 0.000 0.439 9 A N 1.240 124.038 122.820 -0.037 0.000 1.933 9 A HA 0.019 4.339 4.320 0.000 0.000 0.218 9 A C 2.188 179.720 177.584 -0.086 0.000 1.175 9 A CA 1.672 53.682 52.037 -0.045 0.000 0.628 9 A CB -0.875 18.110 19.000 -0.025 0.000 0.814 9 A HN 0.604 nan 8.150 nan 0.000 0.444 10 L N -0.876 120.266 121.223 -0.135 0.000 2.017 10 L HA -0.122 4.218 4.340 0.000 0.000 0.208 10 L C 2.239 179.006 176.870 -0.172 0.000 1.073 10 L CA 2.118 56.867 54.840 -0.151 0.000 0.745 10 L CB -0.960 41.003 42.059 -0.160 0.000 0.894 10 L HN 0.673 nan 8.230 nan 0.000 0.432 11 W N 0.188 121.116 121.300 -0.620 0.000 2.317 11 W HA -0.278 4.382 4.660 0.000 0.000 0.318 11 W C 2.240 178.626 176.519 -0.220 0.000 1.227 11 W CA 1.494 58.551 57.345 -0.481 0.000 1.269 11 W CB -0.059 29.062 29.460 -0.565 0.000 1.155 11 W HN 0.302 nan 8.180 nan 0.000 0.484 12 Q N 0.362 120.080 119.800 -0.137 0.000 2.170 12 Q HA -0.183 4.158 4.340 0.000 0.000 0.203 12 Q C 2.067 177.932 176.000 -0.224 0.000 0.976 12 Q CA 1.560 57.242 55.803 -0.202 0.000 0.858 12 Q CB -0.647 28.035 28.738 -0.093 0.000 0.907 12 Q HN 0.481 nan 8.270 nan 0.000 0.433 13 R N -0.102 120.285 120.500 -0.187 0.000 2.092 13 R HA 0.002 4.342 4.340 0.000 0.000 0.231 13 R C 2.413 178.548 176.300 -0.275 0.000 1.119 13 R CA 0.656 56.640 56.100 -0.195 0.000 0.970 13 R CB -0.172 30.044 30.300 -0.139 0.000 0.864 13 R HN 0.189 nan 8.270 nan 0.000 0.440 14 L N 0.258 121.326 121.223 -0.259 0.000 2.093 14 L HA -0.145 4.195 4.340 0.000 0.000 0.208 14 L C 2.170 178.837 176.870 -0.340 0.000 1.085 14 L CA 1.103 55.798 54.840 -0.241 0.000 0.755 14 L CB -0.253 41.777 42.059 -0.049 0.000 0.904 14 L HN 0.190 nan 8.230 nan 0.000 0.435 15 L N -1.108 119.858 121.223 -0.428 0.000 2.179 15 L HA -0.107 4.234 4.340 0.000 0.000 0.208 15 L C 2.392 179.087 176.870 -0.291 0.000 1.096 15 L CA 0.978 55.592 54.840 -0.378 0.000 0.779 15 L CB -0.661 41.113 42.059 -0.475 0.000 0.922 15 L HN 0.205 nan 8.230 nan 0.000 0.443 16 T N -0.611 113.771 114.554 -0.286 0.000 3.025 16 T HA -0.117 4.233 4.350 0.000 0.000 0.270 16 T C 1.849 176.375 174.700 -0.289 0.000 1.126 16 T CA 0.882 62.841 62.100 -0.236 0.000 1.105 16 T CB -0.186 68.562 68.868 -0.200 0.000 0.884 16 T HN 0.281 nan 8.240 nan 0.000 0.522 17 R N -0.095 120.142 120.500 -0.439 0.000 2.276 17 R HA 0.207 4.547 4.340 0.000 0.000 0.196 17 R C 1.973 177.979 176.300 -0.490 0.000 0.961 17 R CA 0.569 56.288 56.100 -0.636 0.000 1.024 17 R CB 0.160 29.664 30.300 -1.327 0.000 0.940 17 R HN 0.455 nan 8.270 nan 0.000 0.480 18 G N -0.095 108.534 108.800 -0.285 0.000 2.217 18 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 18 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 18 G C -0.263 174.683 174.900 0.077 0.000 0.990 18 G CA -0.272 44.771 45.100 -0.095 0.000 0.627 18 G HN 0.132 nan 8.290 nan 0.000 0.522 19 W N 2.366 123.613 121.300 -0.088 0.000 2.264 19 W HA 0.531 5.191 4.660 0.000 0.000 0.331 19 W C 0.640 177.096 176.519 -0.104 0.000 1.364 19 W CA -0.495 56.803 57.345 -0.079 0.000 1.253 19 W CB 0.175 29.584 29.460 -0.084 0.000 1.215 19 W HN 0.121 nan 8.180 nan 0.000 0.561 20 Q N 3.789 123.676 119.800 0.145 0.000 2.261 20 Q HA 0.316 4.656 4.340 0.000 0.000 0.252 20 Q C -2.017 174.020 176.000 0.061 0.000 0.915 20 Q CA -2.217 53.624 55.803 0.063 0.000 0.915 20 Q CB 0.538 29.306 28.738 0.049 0.000 1.204 20 Q HN 0.085 nan 8.270 nan 0.000 0.421 21 P HA 0.153 nan 4.420 nan 0.000 0.279 21 P C -0.928 176.464 177.300 0.153 0.000 1.239 21 P CA -0.391 62.816 63.100 0.179 0.000 0.789 21 P CB 0.889 32.745 31.700 0.260 0.000 0.933 22 V N -0.466 119.550 119.914 0.169 0.000 2.577 22 V HA 0.565 4.685 4.120 0.000 0.000 0.303 22 V C -0.112 176.049 176.094 0.111 0.000 1.042 22 V CA -0.912 61.452 62.300 0.107 0.000 0.872 22 V CB 1.750 33.610 31.823 0.061 0.000 0.998 22 V HN 0.218 nan 8.190 nan 0.000 0.423 23 E N 3.228 123.480 120.200 0.086 0.000 2.849 23 E HA 0.718 5.069 4.350 0.000 0.000 0.257 23 E C 1.171 177.810 176.600 0.066 0.000 1.306 23 E CA 0.039 56.480 56.400 0.070 0.000 1.058 23 E CB 0.647 30.380 29.700 0.055 0.000 1.249 23 E HN 1.022 nan 8.360 nan 0.000 0.638 24 A N 0.420 123.275 122.820 0.057 0.000 2.150 24 A HA 0.173 4.493 4.320 0.000 0.000 0.220 24 A C -0.313 177.305 177.584 0.058 0.000 1.356 24 A CA 0.545 52.622 52.037 0.067 0.000 1.145 24 A CB -0.762 18.268 19.000 0.050 0.000 0.826 24 A HN 0.275 nan 8.150 nan 0.000 0.524 35 G N 1.103 109.897 108.800 -0.011 0.000 2.358 35 G HA2 0.045 4.005 3.960 0.000 0.000 0.198 35 G HA3 0.045 4.005 3.960 0.000 0.000 0.198 35 G C -1.847 173.061 174.900 0.013 0.000 1.220 35 G CA 0.058 45.162 45.100 0.006 0.000 1.187 35 G HN 0.627 nan 8.290 nan 0.000 0.544 36 D N 2.063 122.458 120.400 -0.009 0.000 2.396 36 D HA 0.570 5.211 4.640 0.000 0.000 0.225 36 D C 0.521 176.850 176.300 0.047 0.000 1.121 36 D CA 1.116 55.071 54.000 -0.075 0.000 0.853 36 D CB 0.783 41.479 40.800 -0.173 0.000 1.043 36 D HN 1.080 nan 8.370 nan 0.000 0.500 37 G N -0.073 108.834 108.800 0.178 0.000 2.623 37 G HA2 0.481 4.441 3.960 0.000 0.000 0.290 37 G HA3 0.481 4.441 3.960 0.000 0.000 0.290 37 G C -1.697 173.378 174.900 0.291 0.000 1.437 37 G CA -0.440 44.804 45.100 0.240 0.000 0.798 37 G HN 0.308 nan 8.290 nan 0.000 0.488 38 V N 0.570 120.550 119.914 0.110 0.000 2.735 38 V HA 0.681 4.801 4.120 0.000 0.000 0.310 38 V C -0.742 175.301 176.094 -0.086 0.000 1.061 38 V CA -0.885 61.417 62.300 0.004 0.000 0.913 38 V CB 1.793 33.483 31.823 -0.222 0.000 1.005 38 V HN 0.622 nan 8.190 nan 0.000 0.428 39 I N 6.451 127.004 120.570 -0.029 0.000 2.378 39 I HA 0.434 4.604 4.170 0.000 0.000 0.291 39 I C -0.679 175.394 176.117 -0.073 0.000 0.992 39 I CA -0.524 60.741 61.300 -0.057 0.000 1.154 39 I CB 1.597 39.601 38.000 0.006 0.000 1.315 39 I HN 0.306 nan 8.210 nan 0.000 0.448 40 L N 7.192 128.370 121.223 -0.075 0.000 2.264 40 L HA 0.525 4.865 4.340 0.000 0.000 0.289 40 L C -0.549 176.363 176.870 0.071 0.000 1.044 40 L CA -0.557 54.273 54.840 -0.017 0.000 0.807 40 L CB 0.986 43.027 42.059 -0.030 0.000 1.192 40 L HN 0.410 nan 8.230 nan 0.000 0.425 41 L N 2.748 124.024 121.223 0.089 0.000 2.307 41 L HA 0.494 4.834 4.340 0.000 0.000 0.284 41 L C 0.064 176.966 176.870 0.054 0.000 1.023 41 L CA -0.143 54.748 54.840 0.084 0.000 0.810 41 L CB 1.822 43.984 42.059 0.172 0.000 1.231 41 L HN 0.585 nan 8.230 nan 0.000 0.423 42 S N 1.002 116.678 115.700 -0.040 0.000 2.578 42 S HA 0.587 5.057 4.470 0.000 0.000 0.301 42 S C -0.439 173.953 174.600 -0.347 0.000 1.091 42 S CA -0.495 57.683 58.200 -0.038 0.000 1.032 42 S CB 2.122 65.471 63.200 0.249 0.000 1.064 42 S HN 0.635 nan 8.310 nan 0.000 0.508 43 S N 0.472 116.039 115.700 -0.222 0.000 2.648 43 S HA 0.383 4.853 4.470 0.000 0.000 0.305 43 S C -1.013 173.488 174.600 -0.165 0.000 1.094 43 S CA -0.753 57.275 58.200 -0.287 0.000 0.983 43 S CB 1.126 64.284 63.200 -0.070 0.000 1.101 43 S HN 0.721 nan 8.310 nan 0.000 0.514 44 D N 2.358 122.643 120.400 -0.192 0.000 2.502 44 D HA 0.146 4.786 4.640 0.000 0.000 0.249 44 D C -1.569 174.740 176.300 0.014 0.000 1.188 44 D CA -1.088 52.840 54.000 -0.121 0.000 0.890 44 D CB 0.988 41.721 40.800 -0.113 0.000 1.140 44 D HN 0.221 nan 8.370 nan 0.000 0.505 45 P HA -0.160 nan 4.420 nan 0.000 0.219 45 P C 0.159 177.503 177.300 0.073 0.000 1.144 45 P CA 1.009 64.182 63.100 0.122 0.000 0.806 45 P CB 0.105 31.909 31.700 0.174 0.000 0.771 46 R N -0.445 120.086 120.500 0.052 0.000 4.160 46 R HA 0.176 4.516 4.340 0.000 0.000 0.216 46 R C 0.527 176.846 176.300 0.031 0.000 2.009 46 R CA 0.163 56.285 56.100 0.036 0.000 1.664 46 R CB -0.575 29.739 30.300 0.024 0.000 1.216 46 R HN 0.082 nan 8.270 nan 0.000 0.648 53 D N 1.219 121.671 120.400 0.086 0.000 2.398 53 D HA 0.287 4.927 4.640 0.000 0.000 0.210 53 D C 1.380 177.740 176.300 0.099 0.000 1.094 53 D CA 0.030 54.078 54.000 0.081 0.000 0.839 53 D CB -0.088 40.754 40.800 0.070 0.000 0.963 53 D HN 0.419 nan 8.370 nan 0.000 0.506 54 N N 1.230 119.994 118.700 0.108 0.000 2.166 54 N HA -0.078 4.662 4.740 0.000 0.000 0.186 54 N C -1.111 174.480 175.510 0.136 0.000 1.019 54 N CA 1.258 54.375 53.050 0.111 0.000 0.856 54 N CB -0.410 38.140 38.487 0.105 0.000 0.993 54 N HN 0.069 nan 8.380 nan 0.000 0.426 55 P HA -0.115 nan 4.420 nan 0.000 0.213 55 P C 0.532 177.980 177.300 0.247 0.000 1.170 55 P CA 1.365 64.636 63.100 0.286 0.000 0.898 55 P CB -0.360 31.515 31.700 0.291 0.000 0.787 59 A N 1.131 124.048 122.820 0.162 0.000 1.958 59 A HA -0.227 4.093 4.320 0.000 0.000 0.221 59 A C 2.057 179.729 177.584 0.146 0.000 1.178 59 A CA 2.360 54.517 52.037 0.200 0.000 0.642 59 A CB -0.454 18.689 19.000 0.238 0.000 0.816 59 A HN 0.478 nan 8.150 nan 0.000 0.453 60 E N -0.263 120.027 120.200 0.151 0.000 2.072 60 E HA -0.088 4.262 4.350 0.000 0.000 0.191 60 E C 2.067 178.832 176.600 0.275 0.000 0.985 60 E CA 0.621 57.116 56.400 0.157 0.000 0.801 60 E CB -0.355 29.392 29.700 0.079 0.000 0.750 60 E HN 0.654 nan 8.360 nan 0.000 0.452 61 L N 0.414 121.810 121.223 0.289 0.000 1.989 61 L HA -0.226 4.115 4.340 0.000 0.000 0.211 61 L C 2.591 179.561 176.870 0.167 0.000 1.071 61 L CA 1.097 56.076 54.840 0.231 0.000 0.749 61 L CB -0.430 41.614 42.059 -0.026 0.000 0.890 61 L HN 0.186 nan 8.230 nan 0.000 0.431 62 L N -0.941 120.256 121.223 -0.043 0.000 2.042 62 L HA -0.290 4.050 4.340 0.000 0.000 0.210 62 L C 2.728 179.737 176.870 0.232 0.000 1.076 62 L CA 1.333 56.109 54.840 -0.106 0.000 0.749 62 L CB -0.673 41.285 42.059 -0.169 0.000 0.893 62 L HN 0.282 nan 8.230 nan 0.000 0.432 63 R N 0.390 121.015 120.500 0.209 0.000 2.105 63 R HA -0.160 4.180 4.340 0.000 0.000 0.239 63 R C 1.811 178.253 176.300 0.237 0.000 1.135 63 R CA 1.385 57.610 56.100 0.209 0.000 0.967 63 R CB -0.017 30.373 30.300 0.151 0.000 0.861 63 R HN 0.463 nan 8.270 nan 0.000 0.442 64 E N -0.938 119.446 120.200 0.307 0.000 2.494 64 E HA -0.073 4.277 4.350 0.000 0.000 0.193 64 E C -0.512 176.168 176.600 0.133 0.000 1.074 64 E CA 0.330 56.877 56.400 0.245 0.000 0.867 64 E CB 0.323 30.227 29.700 0.340 0.000 0.924 64 E HN 0.223 nan 8.360 nan 0.000 0.502 65 F N 0.136 120.237 119.950 0.253 0.000 2.710 65 F HA 0.290 4.817 4.527 0.000 0.000 0.345 65 F C -2.085 173.990 175.800 0.459 0.000 1.362 65 F CA -2.283 55.948 58.000 0.385 0.000 1.175 65 F CB 1.725 41.059 39.000 0.556 0.000 1.561 65 F HN -0.123 nan 8.300 nan 0.000 0.593 66 P HA -0.123 nan 4.420 nan 0.000 0.230 66 P C 1.151 178.535 177.300 0.140 0.000 1.158 66 P CA 1.082 64.324 63.100 0.237 0.000 0.769 66 P CB 0.258 32.029 31.700 0.120 0.000 0.807 67 Q N -0.634 119.217 119.800 0.084 0.000 2.014 67 Q HA -0.142 4.199 4.340 0.000 0.000 0.207 67 Q C 0.454 176.212 176.000 -0.403 0.000 0.993 67 Q CA 1.398 57.051 55.803 -0.249 0.000 0.850 67 Q CB -0.980 27.445 28.738 -0.521 0.000 0.916 67 Q HN 0.284 nan 8.270 nan 0.000 0.417 68 F N 0.531 120.356 119.950 -0.207 0.000 2.371 68 F HA 0.198 4.725 4.527 0.000 0.000 0.329 68 F C 0.637 176.226 175.800 -0.352 0.000 1.107 68 F CA -1.142 56.555 58.000 -0.505 0.000 1.137 68 F CB 0.447 38.688 39.000 -1.265 0.000 1.214 68 F HN -0.102 nan 8.300 nan 0.000 0.536 69 D N 2.533 122.910 120.400 -0.037 0.000 2.943 69 D HA 0.070 4.710 4.640 0.000 0.000 0.249 69 D C -0.683 175.694 176.300 0.128 0.000 1.231 69 D CA -0.440 53.606 54.000 0.076 0.000 0.979 69 D CB -0.178 40.657 40.800 0.058 0.000 1.053 69 D HN 0.324 nan 8.370 nan 0.000 0.504 70 W N 1.653 123.046 121.300 0.156 0.000 2.480 70 W HA -0.048 4.612 4.660 0.000 0.000 0.337 70 W C 1.256 177.799 176.519 0.040 0.000 1.201 70 W CA -0.050 57.339 57.345 0.073 0.000 1.309 70 W CB 0.443 29.929 29.460 0.043 0.000 1.168 70 W HN 0.065 nan 8.180 nan 0.000 0.566 71 Q N 1.176 121.126 119.800 0.250 0.000 2.297 71 Q HA 0.675 5.015 4.340 0.000 0.000 0.268 71 Q C -0.934 175.071 176.000 0.009 0.000 1.045 71 Q CA -1.081 54.794 55.803 0.121 0.000 0.861 71 Q CB 2.526 31.307 28.738 0.072 0.000 1.344 71 Q HN 0.298 nan 8.270 nan 0.000 0.452 72 V N 0.208 120.049 119.914 -0.121 0.000 2.709 72 V HA 0.825 4.945 4.120 0.000 0.000 0.308 72 V C -0.852 175.058 176.094 -0.305 0.000 1.062 72 V CA -0.760 61.275 62.300 -0.442 0.000 0.901 72 V CB 1.761 32.814 31.823 -1.284 0.000 1.003 72 V HN 0.870 nan 8.190 nan 0.000 0.425 73 A N 3.705 126.373 122.820 -0.253 0.000 2.454 73 A HA 0.996 5.316 4.320 0.000 0.000 0.302 73 A C -1.212 176.339 177.584 -0.054 0.000 1.079 73 A CA -0.626 51.359 52.037 -0.087 0.000 0.731 73 A CB 2.141 21.110 19.000 -0.052 0.000 1.299 73 A HN 0.734 nan 8.150 nan 0.000 0.413 74 V N -0.202 119.761 119.914 0.081 0.000 2.962 74 V HA 0.862 4.982 4.120 0.000 0.000 0.313 74 V C 0.085 176.391 176.094 0.353 0.000 1.099 74 V CA -0.319 62.105 62.300 0.206 0.000 0.971 74 V CB 1.937 33.917 31.823 0.262 0.000 1.028 74 V HN 1.533 nan 8.190 nan 0.000 0.430 75 A N 1.909 124.955 122.820 0.377 0.000 2.356 75 A HA 0.707 5.027 4.320 0.000 0.000 0.310 75 A C -0.241 177.441 177.584 0.164 0.000 1.075 75 A CA -0.654 51.550 52.037 0.278 0.000 0.746 75 A CB 0.879 19.953 19.000 0.123 0.000 1.221 75 A HN 0.947 nan 8.150 nan 0.000 0.443 76 D N 1.956 122.242 120.400 -0.189 0.000 2.273 76 D HA 0.031 4.671 4.640 0.000 0.000 0.247 76 D C 1.154 177.207 176.300 -0.412 0.000 1.313 76 D CA -0.355 53.293 54.000 -0.587 0.000 0.974 76 D CB 0.350 40.671 40.800 -0.799 0.000 1.157 76 D HN 0.396 nan 8.370 nan 0.000 0.533 77 L N -0.502 120.321 121.223 -0.667 0.000 2.012 77 L HA -0.222 4.118 4.340 0.000 0.000 0.210 77 L C 2.713 179.351 176.870 -0.387 0.000 1.073 77 L CA 1.722 56.172 54.840 -0.650 0.000 0.748 77 L CB -0.595 41.011 42.059 -0.755 0.000 0.891 77 L HN 0.442 nan 8.230 nan 0.000 0.431 78 E N -0.440 119.586 120.200 -0.290 0.000 2.015 78 E HA -0.202 4.148 4.350 0.000 0.000 0.191 78 E C 2.170 178.692 176.600 -0.131 0.000 0.991 78 E CA 0.896 57.188 56.400 -0.181 0.000 0.802 78 E CB -0.082 29.537 29.700 -0.134 0.000 0.759 78 E HN 0.307 nan 8.360 nan 0.000 0.447 79 Q N 0.119 119.854 119.800 -0.108 0.000 2.515 79 Q HA -0.046 4.294 4.340 0.000 0.000 0.215 79 Q C 1.890 177.874 176.000 -0.025 0.000 0.983 79 Q CA 0.728 56.508 55.803 -0.039 0.000 0.905 79 Q CB -0.110 28.625 28.738 -0.004 0.000 0.961 79 Q HN 0.087 nan 8.270 nan 0.000 0.503 80 S N 0.147 115.782 115.700 -0.109 0.000 2.439 80 S HA -0.062 4.408 4.470 0.000 0.000 0.224 80 S C 1.717 176.268 174.600 -0.082 0.000 1.029 80 S CA 0.320 58.440 58.200 -0.133 0.000 0.946 80 S CB 0.267 63.262 63.200 -0.343 0.000 0.797 80 S HN 0.442 nan 8.310 nan 0.000 0.504 81 E N 1.526 121.665 120.200 -0.101 0.000 2.017 81 E HA -0.135 4.215 4.350 0.000 0.000 0.193 81 E C 2.158 178.812 176.600 0.090 0.000 0.997 81 E CA 1.093 57.501 56.400 0.012 0.000 0.804 81 E CB -0.277 29.401 29.700 -0.036 0.000 0.757 81 E HN 0.416 nan 8.360 nan 0.000 0.448 82 A N 1.669 124.519 122.820 0.050 0.000 1.841 82 A HA -0.139 4.182 4.320 0.000 0.000 0.216 82 A C 1.599 179.260 177.584 0.129 0.000 1.199 82 A CA 1.242 53.321 52.037 0.069 0.000 0.621 82 A CB -0.813 18.213 19.000 0.044 0.000 0.835 82 A HN 0.348 nan 8.150 nan 0.000 0.445 83 I N 0.265 120.929 120.570 0.157 0.000 2.593 83 I HA 0.277 4.447 4.170 0.000 0.000 0.304 83 I C 1.211 177.519 176.117 0.319 0.000 1.176 83 I CA 0.549 62.012 61.300 0.273 0.000 1.533 83 I CB -0.346 37.789 38.000 0.224 0.000 1.492 83 I HN 0.486 nan 8.210 nan 0.000 0.704 84 G N 3.255 112.264 108.800 0.349 0.000 4.308 84 G HA2 -0.133 3.827 3.960 0.000 0.000 0.198 84 G HA3 -0.133 3.827 3.960 0.000 0.000 0.198 84 G C 0.753 175.785 174.900 0.220 0.000 0.980 84 G CA -0.221 45.075 45.100 0.327 0.000 0.961 84 G HN 0.370 nan 8.290 nan 0.000 0.318 85 D N 1.081 121.572 120.400 0.152 0.000 2.084 85 D HA -0.111 4.529 4.640 0.000 0.000 0.194 85 D C 2.256 178.577 176.300 0.036 0.000 0.990 85 D CA 1.334 55.377 54.000 0.072 0.000 0.826 85 D CB -0.213 40.614 40.800 0.046 0.000 0.971 85 D HN 0.381 nan 8.370 nan 0.000 0.453 86 R N 0.211 120.714 120.500 0.006 0.000 2.153 86 R HA -0.195 4.145 4.340 0.000 0.000 0.252 86 R C 1.238 177.326 176.300 -0.352 0.000 1.158 86 R CA 1.400 57.384 56.100 -0.193 0.000 0.975 86 R CB -0.306 29.829 30.300 -0.274 0.000 0.871 86 R HN 0.163 nan 8.270 nan 0.000 0.450 87 F N -0.048 119.922 119.950 0.033 0.000 2.647 87 F HA 0.281 4.808 4.527 0.000 0.000 0.300 87 F C 0.248 176.040 175.800 -0.014 0.000 1.106 87 F CA -0.290 57.717 58.000 0.012 0.000 1.313 87 F CB -0.108 38.906 39.000 0.024 0.000 1.007 87 F HN 0.080 nan 8.300 nan 0.000 0.536 88 N N 0.427 119.186 118.700 0.099 0.000 2.727 88 N HA -0.179 4.561 4.740 0.000 0.000 0.249 88 N C -0.965 174.554 175.510 0.016 0.000 1.048 88 N CA -0.012 53.061 53.050 0.038 0.000 0.714 88 N CB -0.566 37.930 38.487 0.015 0.000 0.959 88 N HN -0.028 nan 8.380 nan 0.000 0.544 89 V N 1.058 120.987 119.914 0.025 0.000 2.339 89 V HA 0.190 4.310 4.120 0.000 0.000 0.261 89 V C 1.164 177.097 176.094 -0.270 0.000 1.058 89 V CA -0.042 62.198 62.300 -0.100 0.000 0.897 89 V CB 1.362 33.153 31.823 -0.053 0.000 1.052 89 V HN 0.257 nan 8.190 nan 0.000 0.480 90 R N 2.704 123.035 120.500 -0.283 0.000 2.265 90 R HA 0.270 4.610 4.340 0.000 0.000 0.194 90 R C 0.643 176.648 176.300 -0.491 0.000 0.931 90 R CA 0.449 56.364 56.100 -0.309 0.000 1.032 90 R CB 0.163 30.369 30.300 -0.156 0.000 0.980 90 R HN 0.533 nan 8.270 nan 0.000 0.497 91 R N -0.217 119.956 120.500 -0.545 0.000 2.562 91 R HA 0.438 4.779 4.340 0.000 0.000 0.298 91 R C -1.118 174.799 176.300 -0.637 0.000 0.961 91 R CA -0.545 55.266 56.100 -0.482 0.000 0.881 91 R CB 1.401 31.561 30.300 -0.233 0.000 1.159 91 R HN -0.134 nan 8.270 nan 0.000 0.450 92 F N 1.309 121.243 119.950 -0.028 0.000 2.561 92 F HA 0.475 5.002 4.527 0.000 0.000 0.321 92 F C -1.831 173.951 175.800 -0.030 0.000 1.065 92 F CA -2.819 55.167 58.000 -0.022 0.000 0.934 92 F CB 0.995 39.987 39.000 -0.013 0.000 1.215 92 F HN 0.293 nan 8.300 nan 0.000 0.471 93 P HA 0.488 nan 4.420 nan 0.000 0.271 93 P C -1.280 176.121 177.300 0.168 0.000 1.218 93 P CA -0.250 62.979 63.100 0.215 0.000 0.780 93 P CB 0.838 32.613 31.700 0.125 0.000 0.901 94 A N 1.232 124.183 122.820 0.218 0.000 2.527 94 A HA 0.825 5.146 4.320 0.000 0.000 0.293 94 A C -0.999 176.618 177.584 0.055 0.000 1.117 94 A CA -0.400 51.703 52.037 0.110 0.000 0.723 94 A CB 1.403 20.474 19.000 0.118 0.000 1.313 94 A HN 0.423 nan 8.150 nan 0.000 0.411 95 T N 1.493 116.034 114.554 -0.022 0.000 2.991 95 T HA 0.500 4.850 4.350 0.000 0.000 0.303 95 T C -0.910 173.702 174.700 -0.146 0.000 1.015 95 T CA -0.241 61.810 62.100 -0.081 0.000 1.007 95 T CB 0.703 69.504 68.868 -0.112 0.000 1.034 95 T HN 0.500 nan 8.240 nan 0.000 0.446 96 L N 2.773 123.896 121.223 -0.166 0.000 2.289 96 L HA 0.665 5.005 4.340 0.000 0.000 0.285 96 L C -0.264 176.466 176.870 -0.232 0.000 1.049 96 L CA -1.087 53.581 54.840 -0.286 0.000 0.804 96 L CB 1.186 43.026 42.059 -0.365 0.000 1.195 96 L HN 0.321 nan 8.230 nan 0.000 0.428 97 V N 3.718 123.417 119.914 -0.358 0.000 2.347 97 V HA 0.389 4.509 4.120 0.000 0.000 0.280 97 V C -0.423 175.493 176.094 -0.297 0.000 1.021 97 V CA -0.271 61.898 62.300 -0.219 0.000 0.847 97 V CB 0.955 32.651 31.823 -0.212 0.000 0.990 97 V HN 0.373 nan 8.190 nan 0.000 0.444 98 F N 2.262 122.213 119.950 0.002 0.000 2.482 98 F HA 0.628 5.155 4.527 0.000 0.000 0.331 98 F C 0.600 176.361 175.800 -0.064 0.000 1.115 98 F CA -0.447 57.543 58.000 -0.017 0.000 0.955 98 F CB 2.311 41.302 39.000 -0.016 0.000 1.136 98 F HN 0.299 nan 8.300 nan 0.000 0.452 99 T N 2.613 117.201 114.554 0.056 0.000 3.198 99 T HA 0.207 4.557 4.350 0.000 0.000 0.352 99 T C -0.386 174.324 174.700 0.017 0.000 1.197 99 T CA -0.466 61.582 62.100 -0.087 0.000 1.427 99 T CB 0.267 68.935 68.868 -0.333 0.000 0.983 99 T HN 0.763 nan 8.240 nan 0.000 0.560 100 D N 1.231 121.666 120.400 0.057 0.000 2.802 100 D HA -0.128 4.512 4.640 0.000 0.000 0.191 100 D C 0.502 176.874 176.300 0.120 0.000 0.962 100 D CA 2.168 56.210 54.000 0.070 0.000 1.004 100 D CB -1.074 39.759 40.800 0.056 0.000 1.055 100 D HN 1.259 nan 8.370 nan 0.000 0.451 107 L N 2.017 123.171 121.223 -0.116 0.000 2.275 107 L HA 0.712 5.053 4.340 0.000 0.000 0.288 107 L C 0.244 177.109 176.870 -0.009 0.000 1.046 107 L CA -0.246 54.559 54.840 -0.058 0.000 0.805 107 L CB 1.740 43.753 42.059 -0.076 0.000 1.193 107 L HN 0.661 nan 8.230 nan 0.000 0.426 108 S N 1.274 117.005 115.700 0.052 0.000 2.541 108 S HA 0.880 5.351 4.470 0.000 0.000 0.280 108 S C -0.001 174.582 174.600 -0.029 0.000 1.112 108 S CA -0.146 58.052 58.200 -0.005 0.000 0.925 108 S CB 2.093 65.253 63.200 -0.067 0.000 1.067 108 S HN 1.077 nan 8.310 nan 0.000 0.479 109 G N 1.339 110.054 108.800 -0.142 0.000 2.728 109 G HA2 -0.120 3.840 3.960 0.000 0.000 0.294 109 G HA3 -0.120 3.840 3.960 0.000 0.000 0.294 109 G C -0.880 173.750 174.900 -0.450 0.000 1.342 109 G CA -0.438 44.496 45.100 -0.277 0.000 0.866 109 G HN 0.953 nan 8.290 nan 0.000 0.534 110 I N 1.004 121.299 120.570 -0.457 0.000 2.331 110 I HA 0.713 4.883 4.170 0.000 0.000 0.292 110 I C -0.146 175.679 176.117 -0.487 0.000 0.998 110 I CA -0.866 60.228 61.300 -0.344 0.000 1.267 110 I CB 0.486 38.407 38.000 -0.130 0.000 1.386 110 I HN 0.642 nan 8.210 nan 0.000 0.476 111 H N 5.728 124.802 119.070 0.007 0.000 2.806 111 H HA 0.482 5.038 4.556 0.000 0.000 0.367 111 H C -2.440 172.900 175.328 0.021 0.000 1.136 111 H CA -1.671 54.375 56.048 -0.004 0.000 1.178 111 H CB 1.461 31.199 29.762 -0.039 0.000 1.718 111 H HN 0.454 nan 8.280 nan 0.000 0.540 112 P HA -0.134 nan 4.420 nan 0.000 0.272 112 P C 0.770 178.161 177.300 0.152 0.000 1.223 112 P CA -0.444 62.741 63.100 0.143 0.000 0.784 112 P CB 0.910 32.677 31.700 0.111 0.000 0.923 113 W N 3.278 124.609 121.300 0.052 0.000 2.277 113 W HA -0.378 4.282 4.660 0.000 0.000 0.327 113 W C 1.517 178.060 176.519 0.040 0.000 1.284 113 W CA 2.455 59.827 57.345 0.045 0.000 1.277 113 W CB -1.001 28.482 29.460 0.038 0.000 1.141 113 W HN 0.453 nan 8.180 nan 0.000 0.482 114 A N 0.483 123.230 122.820 -0.122 0.000 1.873 114 A HA -0.336 3.984 4.320 0.000 0.000 0.218 114 A C 1.929 179.339 177.584 -0.291 0.000 1.193 114 A CA 2.528 54.420 52.037 -0.242 0.000 0.629 114 A CB -1.404 17.589 19.000 -0.011 0.000 0.826 114 A HN 0.565 nan 8.150 nan 0.000 0.447 115 E N -0.865 119.232 120.200 -0.170 0.000 2.038 115 E HA -0.227 4.123 4.350 0.000 0.000 0.195 115 E C 1.896 178.323 176.600 -0.289 0.000 1.000 115 E CA 1.430 57.715 56.400 -0.191 0.000 0.803 115 E CB -0.270 29.366 29.700 -0.107 0.000 0.750 115 E HN 0.417 nan 8.360 nan 0.000 0.448 116 L N 0.577 121.641 121.223 -0.264 0.000 2.013 116 L HA -0.208 4.132 4.340 0.000 0.000 0.212 116 L C 2.307 178.947 176.870 -0.383 0.000 1.073 116 L CA 1.617 56.292 54.840 -0.276 0.000 0.753 116 L CB -0.743 41.203 42.059 -0.189 0.000 0.890 116 L HN 0.324 nan 8.230 nan 0.000 0.432 117 L N -1.127 119.746 121.223 -0.583 0.000 2.042 117 L HA -0.214 4.126 4.340 0.000 0.000 0.210 117 L C 2.353 179.086 176.870 -0.229 0.000 1.076 117 L CA 2.504 57.054 54.840 -0.484 0.000 0.749 117 L CB -1.184 40.477 42.059 -0.663 0.000 0.893 117 L HN 0.353 nan 8.230 nan 0.000 0.432 118 T N 0.154 114.574 114.554 -0.222 0.000 2.821 118 T HA -0.050 4.300 4.350 0.000 0.000 0.267 118 T C 1.161 175.777 174.700 -0.140 0.000 1.046 118 T CA 0.662 62.681 62.100 -0.136 0.000 1.139 118 T CB -0.304 68.484 68.868 -0.134 0.000 0.871 118 T HN 0.153 nan 8.240 nan 0.000 0.454 122 S N 0.569 116.262 115.700 -0.012 0.000 2.371 122 S HA 0.062 4.532 4.470 0.000 0.000 0.224 122 S C 1.771 176.358 174.600 -0.021 0.000 1.029 122 S CA 1.095 59.285 58.200 -0.017 0.000 0.978 122 S CB -0.041 63.130 63.200 -0.049 0.000 0.833 122 S HN 0.352 nan 8.310 nan 0.000 0.466 123 I N 1.121 121.654 120.570 -0.061 0.000 2.226 123 I HA -0.123 4.047 4.170 0.000 0.000 0.245 123 I C 2.274 178.380 176.117 -0.019 0.000 1.100 123 I CA 0.978 62.236 61.300 -0.070 0.000 1.374 123 I CB -0.457 37.464 38.000 -0.132 0.000 1.057 123 I HN 0.202 nan 8.210 nan 0.000 0.413 124 V N 0.310 120.234 119.914 0.017 0.000 2.307 124 V HA -0.183 3.937 4.120 0.000 0.000 0.245 124 V C 0.931 177.128 176.094 0.171 0.000 1.045 124 V CA 1.485 63.871 62.300 0.143 0.000 1.024 124 V CB -0.633 31.369 31.823 0.298 0.000 0.651 124 V HN 0.353 nan 8.190 nan 0.000 0.449 125 D N 0.000 120.486 120.400 0.144 0.000 6.856 125 D HA 0.000 4.640 4.640 0.000 0.000 0.175 125 D CA 0.000 54.068 54.000 0.113 0.000 0.868 125 D CB 0.000 40.862 40.800 0.104 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683