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 2ws3_1_L DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDFVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.528 175.510 0.030 0.000 1.280 11 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 11 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 12 G N -0.310 108.511 108.800 0.035 0.000 2.402 12 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 12 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 12 G C 1.057 176.012 174.900 0.091 0.000 1.162 12 G CA 1.284 46.418 45.100 0.056 0.000 0.777 12 G HN 0.352 nan 8.290 nan 0.000 0.539 13 V N 0.319 120.279 119.914 0.077 0.000 2.295 13 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 13 V C 2.378 178.592 176.094 0.201 0.000 1.049 13 V CA 2.100 64.460 62.300 0.101 0.000 1.024 13 V CB -0.802 31.053 31.823 0.052 0.000 0.648 13 V HN 0.535 nan 8.190 nan 0.000 0.447 14 H N 0.046 119.150 119.070 0.056 0.000 2.265 14 H HA -0.235 4.321 4.556 -0.000 0.000 0.295 14 H C 2.289 177.648 175.328 0.052 0.000 1.084 14 H CA 2.177 58.252 56.048 0.045 0.000 1.261 14 H CB 0.036 29.802 29.762 0.007 0.000 1.360 14 H HN 0.392 nan 8.280 nan 0.000 0.487 15 D N -0.079 120.358 120.400 0.061 0.000 2.133 15 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 15 D C 2.009 178.322 176.300 0.021 0.000 0.997 15 D CA 1.026 55.010 54.000 -0.026 0.000 0.840 15 D CB -0.674 40.113 40.800 -0.023 0.000 0.947 15 D HN 0.338 nan 8.370 nan 0.000 0.452 16 F N 0.772 120.699 119.950 -0.039 0.000 2.134 16 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 16 F C 2.127 177.912 175.800 -0.025 0.000 1.097 16 F CA 1.158 59.144 58.000 -0.023 0.000 1.264 16 F CB -0.101 38.899 39.000 -0.000 0.000 1.001 16 F HN -0.090 nan 8.300 nan 0.000 0.479 17 I N -0.183 120.465 120.570 0.131 0.000 2.202 17 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 17 I C 2.356 178.421 176.117 -0.086 0.000 1.091 17 I CA 1.080 62.393 61.300 0.021 0.000 1.368 17 I CB -0.593 37.468 38.000 0.101 0.000 1.058 17 I HN 0.169 nan 8.210 nan 0.000 0.410 18 L N 0.074 121.222 121.223 -0.125 0.000 2.012 18 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 18 L C 2.642 179.465 176.870 -0.077 0.000 1.073 18 L CA 1.216 55.978 54.840 -0.129 0.000 0.748 18 L CB -0.629 41.303 42.059 -0.212 0.000 0.891 18 L HN 0.086 nan 8.230 nan 0.000 0.431 19 V N -0.102 119.733 119.914 -0.131 0.000 2.233 19 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 19 V C 2.620 178.697 176.094 -0.028 0.000 1.050 19 V CA 2.069 64.283 62.300 -0.143 0.000 1.010 19 V CB -0.510 31.148 31.823 -0.275 0.000 0.637 19 V HN 0.398 nan 8.190 nan 0.000 0.444 20 R N -0.333 120.070 120.500 -0.162 0.000 2.120 20 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 20 R C 2.304 178.588 176.300 -0.027 0.000 1.123 20 R CA 1.368 57.394 56.100 -0.123 0.000 0.975 20 R CB -0.590 29.547 30.300 -0.273 0.000 0.866 20 R HN 0.586 nan 8.270 nan 0.000 0.446 21 A N 0.386 123.194 122.820 -0.020 0.000 1.855 21 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 21 A C 2.242 179.854 177.584 0.047 0.000 1.191 21 A CA 2.024 54.069 52.037 0.012 0.000 0.613 21 A CB -1.168 17.834 19.000 0.003 0.000 0.829 21 A HN 0.485 nan 8.150 nan 0.000 0.442 22 T N -1.786 112.816 114.554 0.079 0.000 2.833 22 T HA 0.004 4.353 4.350 -0.000 0.000 0.269 22 T C 1.903 176.647 174.700 0.073 0.000 1.054 22 T CA 1.750 63.914 62.100 0.107 0.000 1.135 22 T CB -0.637 68.338 68.868 0.178 0.000 0.869 22 T HN 0.606 nan 8.240 nan 0.000 0.466 23 A N 1.630 124.514 122.820 0.105 0.000 1.940 23 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 23 A C 2.377 179.978 177.584 0.029 0.000 1.176 23 A CA 1.494 53.543 52.037 0.020 0.000 0.631 23 A CB -0.824 18.233 19.000 0.095 0.000 0.814 23 A HN 0.620 nan 8.150 nan 0.000 0.446 24 I N -0.606 119.994 120.570 0.050 0.000 2.163 24 I HA -0.205 3.964 4.170 -0.000 0.000 0.240 24 I C 2.370 178.546 176.117 0.098 0.000 1.081 24 I CA 1.151 62.489 61.300 0.064 0.000 1.353 24 I CB -0.518 37.514 38.000 0.053 0.000 1.054 24 I HN 0.149 nan 8.210 nan 0.000 0.407 25 V N 1.279 121.254 119.914 0.101 0.000 2.252 25 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 25 V C 2.449 178.665 176.094 0.203 0.000 1.056 25 V CA 1.986 64.382 62.300 0.160 0.000 1.022 25 V CB -0.659 31.238 31.823 0.122 0.000 0.641 25 V HN 0.378 nan 8.190 nan 0.000 0.445 26 L N -0.416 120.873 121.223 0.110 0.000 2.083 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 26 L C 2.622 179.566 176.870 0.124 0.000 1.083 26 L CA 1.968 56.865 54.840 0.095 0.000 0.752 26 L CB -0.953 41.095 42.059 -0.019 0.000 0.899 26 L HN 0.398 nan 8.230 nan 0.000 0.433 27 T N 0.152 114.763 114.554 0.095 0.000 2.746 27 T HA -0.154 4.195 4.350 -0.000 0.000 0.267 27 T C 1.977 176.755 174.700 0.130 0.000 1.039 27 T CA 1.103 63.258 62.100 0.092 0.000 1.142 27 T CB -0.188 68.723 68.868 0.072 0.000 0.866 27 T HN 0.203 nan 8.240 nan 0.000 0.444 28 L N -0.374 120.967 121.223 0.197 0.000 2.083 28 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 28 L C 2.395 179.411 176.870 0.244 0.000 1.083 28 L CA 1.515 56.530 54.840 0.292 0.000 0.752 28 L CB -0.554 41.754 42.059 0.416 0.000 0.899 28 L HN 0.283 nan 8.230 nan 0.000 0.433 29 Y N 0.728 120.949 120.300 -0.132 0.000 2.145 29 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 29 Y C 2.399 178.189 175.900 -0.183 0.000 1.145 29 Y CA 1.512 59.206 58.100 -0.676 0.000 1.148 29 Y CB -0.188 37.928 38.460 -0.572 0.000 0.981 29 Y HN -0.007 nan 8.280 nan 0.000 0.507 30 I N -0.410 120.125 120.570 -0.057 0.000 2.179 30 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 30 I C 2.370 178.466 176.117 -0.035 0.000 1.088 30 I CA 1.568 62.832 61.300 -0.061 0.000 1.357 30 I CB -0.414 37.601 38.000 0.025 0.000 1.051 30 I HN 0.225 nan 8.210 nan 0.000 0.409 31 I N -0.221 120.368 120.570 0.032 0.000 2.145 31 I HA -0.409 3.761 4.170 -0.000 0.000 0.244 31 I C 2.559 178.727 176.117 0.086 0.000 1.075 31 I CA 1.934 63.276 61.300 0.070 0.000 1.332 31 I CB -0.449 37.620 38.000 0.115 0.000 1.033 31 I HN 0.280 nan 8.210 nan 0.000 0.410 32 Y N 0.474 120.736 120.300 -0.064 0.000 2.242 32 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 32 Y C 2.457 178.329 175.900 -0.047 0.000 1.137 32 Y CA 1.553 59.630 58.100 -0.039 0.000 1.181 32 Y CB 0.034 38.452 38.460 -0.070 0.000 0.989 32 Y HN 0.030 nan 8.280 nan 0.000 0.527 33 M N -1.154 118.343 119.600 -0.170 0.000 2.134 33 M HA -0.128 4.351 4.480 -0.000 0.000 0.262 33 M C 2.252 178.658 176.300 0.177 0.000 1.076 33 M CA 1.033 56.293 55.300 -0.065 0.000 1.143 33 M CB -1.323 31.223 32.600 -0.090 0.000 1.346 33 M HN 0.186 nan 8.290 nan 0.000 0.421 34 V N 0.754 120.717 119.914 0.082 0.000 2.392 34 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 34 V C 2.596 178.725 176.094 0.058 0.000 1.059 34 V CA 2.098 64.445 62.300 0.079 0.000 1.051 34 V CB -1.535 30.291 31.823 0.004 0.000 0.658 34 V HN 0.597 nan 8.190 nan 0.000 0.455 35 G N -0.500 108.305 108.800 0.009 0.000 2.514 35 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.217 35 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.217 35 G C 1.535 176.394 174.900 -0.070 0.000 1.198 35 G CA 1.349 46.434 45.100 -0.024 0.000 0.780 35 G HN 0.535 nan 8.290 nan 0.000 0.565 36 F N 0.699 120.460 119.950 -0.315 0.000 2.075 36 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 36 F C 2.345 177.927 175.800 -0.364 0.000 1.113 36 F CA 1.361 59.064 58.000 -0.494 0.000 1.218 36 F CB -0.447 37.915 39.000 -1.064 0.000 0.984 36 F HN 0.094 nan 8.300 nan 0.000 0.472 37 F N 0.827 120.497 119.950 -0.466 0.000 2.154 37 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 37 F C 2.525 178.114 175.800 -0.352 0.000 1.087 37 F CA 1.642 59.384 58.000 -0.431 0.000 1.274 37 F CB -1.033 37.890 39.000 -0.128 0.000 1.009 37 F HN 0.119 nan 8.300 nan 0.000 0.485 38 A N -1.253 121.528 122.820 -0.064 0.000 2.218 38 A HA 0.068 4.388 4.320 -0.000 0.000 0.209 38 A C 1.072 178.579 177.584 -0.128 0.000 1.168 38 A CA 1.192 53.185 52.037 -0.074 0.000 0.804 38 A CB -0.834 18.143 19.000 -0.038 0.000 0.834 38 A HN 0.262 nan 8.150 nan 0.000 0.482 39 T N -2.907 111.519 114.554 -0.213 0.000 3.630 39 T HA 0.442 4.792 4.350 -0.000 0.000 0.238 39 T C 0.273 174.802 174.700 -0.286 0.000 1.195 39 T CA 0.338 62.321 62.100 -0.195 0.000 1.433 39 T CB -0.142 68.648 68.868 -0.129 0.000 0.940 39 T HN 0.404 nan 8.240 nan 0.000 0.641 40 S N -0.973 114.522 115.700 -0.341 0.000 2.617 40 S HA 0.601 5.071 4.470 -0.000 0.000 0.278 40 S C 1.499 175.972 174.600 -0.212 0.000 1.082 40 S CA 0.237 58.226 58.200 -0.351 0.000 1.228 40 S CB 0.062 62.841 63.200 -0.701 0.000 1.130 40 S HN 1.480 nan 8.310 nan 0.000 0.621 41 G N 2.745 111.439 108.800 -0.176 0.000 2.543 41 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.286 41 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.286 41 G C -0.583 174.262 174.900 -0.093 0.000 1.153 41 G CA 0.138 45.173 45.100 -0.107 0.000 0.968 41 G HN 0.495 nan 8.290 nan 0.000 0.544 42 E N 1.145 121.308 120.200 -0.060 0.000 2.406 42 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 42 E C 0.234 176.814 176.600 -0.033 0.000 1.043 42 E CA 0.113 56.490 56.400 -0.038 0.000 0.929 42 E CB 0.617 30.307 29.700 -0.018 0.000 0.969 42 E HN 0.370 nan 8.360 nan 0.000 0.462 43 L N 3.818 125.021 121.223 -0.034 0.000 2.480 43 L HA 0.026 4.366 4.340 -0.000 0.000 0.243 43 L C 1.049 177.937 176.870 0.030 0.000 1.315 43 L CA 0.136 54.969 54.840 -0.011 0.000 1.231 43 L CB -0.065 41.960 42.059 -0.057 0.000 1.444 43 L HN 0.306 nan 8.230 nan 0.000 0.409 44 T N -1.496 113.101 114.554 0.071 0.000 2.926 44 T HA -0.085 4.264 4.350 -0.000 0.000 0.307 44 T C 1.306 176.123 174.700 0.195 0.000 1.059 44 T CA 0.104 62.272 62.100 0.114 0.000 1.122 44 T CB 0.456 69.385 68.868 0.103 0.000 0.972 44 T HN 0.455 nan 8.240 nan 0.000 0.545 45 Y N 2.877 123.232 120.300 0.093 0.000 2.173 45 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 45 Y C 2.347 178.382 175.900 0.225 0.000 1.192 45 Y CA 2.655 60.846 58.100 0.152 0.000 1.176 45 Y CB -0.079 38.437 38.460 0.095 0.000 0.969 45 Y HN 0.917 nan 8.280 nan 0.000 0.519 46 E N -0.468 119.828 120.200 0.160 0.000 2.072 46 E HA -0.149 4.200 4.350 -0.000 0.000 0.190 46 E C 2.189 178.827 176.600 0.064 0.000 0.982 46 E CA 1.583 58.029 56.400 0.077 0.000 0.803 46 E CB -0.155 29.629 29.700 0.141 0.000 0.755 46 E HN 0.472 nan 8.360 nan 0.000 0.453 47 V N -0.929 119.065 119.914 0.133 0.000 2.871 47 V HA -0.089 4.031 4.120 -0.000 0.000 0.256 47 V C 2.028 178.283 176.094 0.270 0.000 1.082 47 V CA 1.039 63.443 62.300 0.173 0.000 1.105 47 V CB -0.899 31.026 31.823 0.169 0.000 0.713 47 V HN 0.446 nan 8.190 nan 0.000 0.473 48 W N 0.771 122.117 121.300 0.076 0.000 2.378 48 W HA -0.120 4.540 4.660 -0.000 0.000 0.313 48 W C 2.292 178.867 176.519 0.093 0.000 1.197 48 W CA 1.843 59.259 57.345 0.118 0.000 1.304 48 W CB -0.088 29.394 29.460 0.037 0.000 1.148 48 W HN 0.336 nan 8.180 nan 0.000 0.494 49 I N 1.461 121.981 120.570 -0.082 0.000 2.361 49 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 49 I C 2.528 178.576 176.117 -0.115 0.000 1.133 49 I CA 2.020 63.187 61.300 -0.222 0.000 1.413 49 I CB -0.827 36.929 38.000 -0.406 0.000 1.073 49 I HN 0.028 nan 8.210 nan 0.000 0.424 50 G N 0.139 108.910 108.800 -0.049 0.000 2.422 50 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 50 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 50 G C 1.545 176.413 174.900 -0.053 0.000 1.146 50 G CA 0.762 45.847 45.100 -0.024 0.000 0.769 50 G HN 0.459 nan 8.290 nan 0.000 0.547 51 F N 0.494 120.293 119.950 -0.252 0.000 2.146 51 F HA 0.163 4.690 4.527 -0.000 0.000 0.298 51 F C 1.923 177.404 175.800 -0.531 0.000 1.096 51 F CA 0.897 58.602 58.000 -0.493 0.000 1.275 51 F CB -0.088 38.337 39.000 -0.958 0.000 1.008 51 F HN 0.100 nan 8.300 nan 0.000 0.480 52 F N -0.254 119.371 119.950 -0.543 0.000 2.789 52 F HA 0.224 4.750 4.527 -0.000 0.000 0.300 52 F C 2.166 177.754 175.800 -0.354 0.000 1.132 52 F CA 0.581 58.259 58.000 -0.537 0.000 1.404 52 F CB -0.440 38.226 39.000 -0.556 0.000 1.114 52 F HN 0.064 nan 8.300 nan 0.000 0.584 53 A N -1.093 121.641 122.820 -0.142 0.000 2.132 53 A HA 0.030 4.350 4.320 -0.000 0.000 0.213 53 A C 1.397 178.901 177.584 -0.134 0.000 1.154 53 A CA 0.284 52.256 52.037 -0.108 0.000 0.753 53 A CB -0.477 18.478 19.000 -0.074 0.000 0.826 53 A HN 0.138 nan 8.150 nan 0.000 0.469 54 S N 0.220 115.799 115.700 -0.203 0.000 2.525 54 S HA 0.365 4.834 4.470 -0.000 0.000 0.285 54 S C 1.420 175.931 174.600 -0.149 0.000 1.283 54 S CA 0.154 58.250 58.200 -0.173 0.000 1.072 54 S CB 0.870 63.935 63.200 -0.224 0.000 0.867 54 S HN 0.816 nan 8.310 nan 0.000 0.492 55 A N 5.902 128.672 122.820 -0.083 0.000 1.903 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 55 A C 1.801 179.331 177.584 -0.091 0.000 1.191 55 A CA 1.991 53.979 52.037 -0.082 0.000 0.638 55 A CB -1.299 17.668 19.000 -0.054 0.000 0.823 55 A HN 1.019 nan 8.150 nan 0.000 0.451 56 F N 1.075 120.925 119.950 -0.167 0.000 2.087 56 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 56 F C 2.651 178.327 175.800 -0.207 0.000 1.100 56 F CA 2.543 60.437 58.000 -0.176 0.000 1.226 56 F CB -0.476 38.444 39.000 -0.133 0.000 0.983 56 F HN 0.247 nan 8.300 nan 0.000 0.479 57 T N 0.060 114.578 114.554 -0.059 0.000 2.737 57 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 57 T C 1.877 176.455 174.700 -0.203 0.000 1.038 57 T CA 1.621 63.571 62.100 -0.250 0.000 1.144 57 T CB -0.240 68.093 68.868 -0.891 0.000 0.866 57 T HN 0.214 nan 8.240 nan 0.000 0.434 58 K N 0.538 120.815 120.400 -0.205 0.000 2.044 58 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 58 K C 2.328 178.832 176.600 -0.160 0.000 1.049 58 K CA 1.202 57.395 56.287 -0.158 0.000 0.927 58 K CB -0.586 31.820 32.500 -0.155 0.000 0.713 58 K HN 0.131 nan 8.250 nan 0.000 0.443 59 V N 1.052 120.852 119.914 -0.190 0.000 2.237 59 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 59 V C 1.957 177.966 176.094 -0.142 0.000 1.046 59 V CA 1.761 63.936 62.300 -0.208 0.000 1.007 59 V CB -0.507 31.136 31.823 -0.300 0.000 0.638 59 V HN 0.293 nan 8.190 nan 0.000 0.445 60 F N 0.575 120.310 119.950 -0.358 0.000 2.192 60 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 60 F C 2.445 178.115 175.800 -0.216 0.000 1.079 60 F CA 1.592 59.427 58.000 -0.276 0.000 1.303 60 F CB 0.046 38.852 39.000 -0.322 0.000 1.024 60 F HN 0.230 nan 8.300 nan 0.000 0.494 61 T N 0.983 115.569 114.554 0.052 0.000 2.732 61 T HA -0.145 4.205 4.350 -0.000 0.000 0.261 61 T C 1.918 176.510 174.700 -0.180 0.000 1.040 61 T CA 1.325 63.357 62.100 -0.113 0.000 1.145 61 T CB -0.467 68.454 68.868 0.089 0.000 0.866 61 T HN 0.191 nan 8.240 nan 0.000 0.427 62 L N 0.587 121.742 121.223 -0.114 0.000 2.046 62 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 62 L C 2.484 179.433 176.870 0.132 0.000 1.077 62 L CA 0.682 55.487 54.840 -0.057 0.000 0.747 62 L CB -0.725 41.218 42.059 -0.194 0.000 0.896 62 L HN 0.181 nan 8.230 nan 0.000 0.432 63 L N 0.624 121.895 121.223 0.081 0.000 2.021 63 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 63 L C 2.643 179.560 176.870 0.079 0.000 1.074 63 L CA 2.202 57.105 54.840 0.104 0.000 0.760 63 L CB -0.695 41.376 42.059 0.020 0.000 0.889 63 L HN 0.189 nan 8.230 nan 0.000 0.433 64 A N -1.017 121.730 122.820 -0.122 0.000 1.972 64 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 64 A C 2.277 179.789 177.584 -0.121 0.000 1.169 64 A CA 1.864 53.727 52.037 -0.291 0.000 0.635 64 A CB -0.800 17.544 19.000 -1.093 0.000 0.810 64 A HN 0.523 nan 8.150 nan 0.000 0.446 65 L N -2.235 118.945 121.223 -0.071 0.000 2.056 65 L HA -0.115 4.224 4.340 -0.000 0.000 0.207 65 L C 2.412 179.295 176.870 0.023 0.000 1.078 65 L CA 1.070 55.901 54.840 -0.014 0.000 0.749 65 L CB -0.453 41.584 42.059 -0.036 0.000 0.901 65 L HN 0.382 nan 8.230 nan 0.000 0.433 66 F N -0.011 119.974 119.950 0.058 0.000 2.095 66 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 66 F C 2.764 178.606 175.800 0.069 0.000 1.104 66 F CA 1.759 59.803 58.000 0.072 0.000 1.232 66 F CB -0.600 38.437 39.000 0.060 0.000 0.987 66 F HN -0.018 nan 8.300 nan 0.000 0.475 67 S N 0.405 116.250 115.700 0.242 0.000 2.370 67 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 67 S C 2.095 176.796 174.600 0.168 0.000 1.033 67 S CA 1.522 59.821 58.200 0.166 0.000 1.011 67 S CB -0.591 62.667 63.200 0.097 0.000 0.852 67 S HN 0.304 nan 8.310 nan 0.000 0.457 68 I N 1.041 121.692 120.570 0.136 0.000 2.315 68 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 68 I C 2.282 178.525 176.117 0.210 0.000 1.117 68 I CA 0.516 61.917 61.300 0.169 0.000 1.404 68 I CB -0.399 37.693 38.000 0.154 0.000 1.071 68 I HN 0.216 nan 8.210 nan 0.000 0.419 69 L N 1.339 122.666 121.223 0.172 0.000 1.956 69 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 69 L C 2.372 179.380 176.870 0.231 0.000 1.073 69 L CA 2.094 57.025 54.840 0.152 0.000 0.762 69 L CB -0.540 41.567 42.059 0.080 0.000 0.889 69 L HN 0.112 nan 8.230 nan 0.000 0.433 70 I N -1.370 119.342 120.570 0.237 0.000 2.113 70 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 70 I C 2.564 178.817 176.117 0.228 0.000 1.070 70 I CA 1.717 63.160 61.300 0.239 0.000 1.332 70 I CB -0.607 37.501 38.000 0.179 0.000 1.044 70 I HN 0.465 nan 8.210 nan 0.000 0.402 71 H N 0.978 120.119 119.070 0.119 0.000 2.290 71 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 71 H C 2.218 177.609 175.328 0.106 0.000 1.087 71 H CA 2.135 58.233 56.048 0.083 0.000 1.291 71 H CB -0.006 29.799 29.762 0.072 0.000 1.369 71 H HN 0.315 nan 8.280 nan 0.000 0.492 72 A N 1.095 124.120 122.820 0.342 0.000 1.972 72 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 72 A C 2.438 180.173 177.584 0.252 0.000 1.169 72 A CA 1.272 53.476 52.037 0.279 0.000 0.635 72 A CB -1.413 17.754 19.000 0.277 0.000 0.810 72 A HN 0.864 nan 8.150 nan 0.000 0.446 73 W N 0.655 122.003 121.300 0.080 0.000 2.379 73 W HA -0.188 4.471 4.660 -0.000 0.000 0.307 73 W C 1.656 178.234 176.519 0.098 0.000 1.200 73 W CA 1.544 58.931 57.345 0.071 0.000 1.297 73 W CB -0.247 29.237 29.460 0.040 0.000 1.140 73 W HN 0.309 nan 8.180 nan 0.000 0.507 74 I N 1.656 122.074 120.570 -0.253 0.000 2.127 74 I HA -0.283 3.886 4.170 -0.000 0.000 0.241 74 I C 2.844 178.864 176.117 -0.162 0.000 1.075 74 I CA 1.942 63.035 61.300 -0.345 0.000 1.334 74 I CB -1.414 36.451 38.000 -0.226 0.000 1.040 74 I HN 0.102 nan 8.210 nan 0.000 0.405 75 G N 0.799 109.526 108.800 -0.122 0.000 2.476 75 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 75 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 75 G C 1.615 176.507 174.900 -0.012 0.000 1.164 75 G CA 0.786 45.846 45.100 -0.067 0.000 0.768 75 G HN 0.138 nan 8.290 nan 0.000 0.560 76 M N -0.913 118.705 119.600 0.030 0.000 2.159 76 M HA 0.030 4.510 4.480 -0.000 0.000 0.263 76 M C 2.119 178.411 176.300 -0.013 0.000 1.063 76 M CA 0.413 55.752 55.300 0.066 0.000 1.110 76 M CB -1.234 31.480 32.600 0.191 0.000 1.374 76 M HN 0.579 nan 8.290 nan 0.000 0.411 77 W N 1.641 122.716 121.300 -0.375 0.000 2.355 77 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 77 W C 2.390 178.754 176.519 -0.258 0.000 1.206 77 W CA 1.845 58.907 57.345 -0.473 0.000 1.284 77 W CB -0.469 28.438 29.460 -0.923 0.000 1.145 77 W HN 0.308 nan 8.180 nan 0.000 0.502 78 Q N -0.404 119.300 119.800 -0.160 0.000 2.061 78 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 78 Q C 2.174 177.977 176.000 -0.328 0.000 0.984 78 Q CA 2.492 58.124 55.803 -0.285 0.000 0.846 78 Q CB -0.779 27.917 28.738 -0.069 0.000 0.902 78 Q HN 0.210 nan 8.270 nan 0.000 0.421 79 V N 0.897 120.709 119.914 -0.171 0.000 2.332 79 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 79 V C 2.140 178.172 176.094 -0.103 0.000 1.055 79 V CA 1.608 63.862 62.300 -0.077 0.000 1.038 79 V CB -0.395 31.462 31.823 0.058 0.000 0.651 79 V HN 0.359 nan 8.190 nan 0.000 0.450 80 L N 0.260 121.388 121.223 -0.159 0.000 2.093 80 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 80 L C 2.479 179.187 176.870 -0.269 0.000 1.085 80 L CA 1.919 56.677 54.840 -0.137 0.000 0.755 80 L CB -0.906 41.091 42.059 -0.103 0.000 0.904 80 L HN 0.534 nan 8.230 nan 0.000 0.435 81 T N -5.101 109.138 114.554 -0.526 0.000 3.160 81 T HA -0.032 4.318 4.350 -0.000 0.000 0.257 81 T C 1.131 175.560 174.700 -0.452 0.000 1.147 81 T CA 0.370 62.138 62.100 -0.553 0.000 1.064 81 T CB -0.086 68.222 68.868 -0.933 0.000 0.949 81 T HN 0.152 nan 8.240 nan 0.000 0.526 82 D N -0.132 119.967 120.400 -0.502 0.000 2.324 82 D HA 0.236 4.875 4.640 -0.000 0.000 0.212 82 D C 0.907 176.793 176.300 -0.690 0.000 0.984 82 D CA 0.491 54.081 54.000 -0.683 0.000 0.885 82 D CB 0.149 40.353 40.800 -0.993 0.000 0.996 82 D HN 0.426 nan 8.370 nan 0.000 0.505 83 F N 0.113 119.999 119.950 -0.108 0.000 2.537 83 F HA 0.162 4.688 4.527 -0.000 0.000 0.277 83 F C 1.025 176.788 175.800 -0.061 0.000 1.013 83 F CA -0.136 57.821 58.000 -0.072 0.000 1.332 83 F CB -0.223 38.743 39.000 -0.056 0.000 1.108 83 F HN -0.362 nan 8.300 nan 0.000 0.679 84 V N 3.626 123.605 119.914 0.108 0.000 2.364 84 V HA 0.072 4.192 4.120 -0.000 0.000 0.252 84 V C 1.072 177.168 176.094 0.003 0.000 1.075 84 V CA -0.240 62.090 62.300 0.050 0.000 1.033 84 V CB 0.135 31.981 31.823 0.038 0.000 1.116 84 V HN 0.168 nan 8.190 nan 0.000 0.488 85 K N 4.132 124.538 120.400 0.010 0.000 2.067 85 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 85 K C -1.106 175.493 176.600 -0.001 0.000 1.048 85 K CA 0.453 56.735 56.287 -0.009 0.000 0.954 85 K CB -1.018 31.480 32.500 -0.003 0.000 0.737 85 K HN 0.513 nan 8.250 nan 0.000 0.444 86 P HA 0.003 nan 4.420 nan 0.000 0.268 86 P C 0.783 178.094 177.300 0.019 0.000 1.205 86 P CA -0.034 63.074 63.100 0.014 0.000 0.771 86 P CB 0.559 32.269 31.700 0.016 0.000 0.858 87 L N 3.966 125.202 121.223 0.022 0.000 2.005 87 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 87 L C 2.210 179.103 176.870 0.039 0.000 1.072 87 L CA 2.309 57.169 54.840 0.032 0.000 0.744 87 L CB -1.391 40.688 42.059 0.034 0.000 0.895 87 L HN 0.480 nan 8.230 nan 0.000 0.433 88 A N -0.287 122.552 122.820 0.032 0.000 1.870 88 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 88 A C 2.269 179.875 177.584 0.035 0.000 1.224 88 A CA 2.496 54.552 52.037 0.032 0.000 0.650 88 A CB -1.420 17.594 19.000 0.024 0.000 0.836 88 A HN 0.519 nan 8.150 nan 0.000 0.454 89 L N -0.332 120.909 121.223 0.031 0.000 2.079 89 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 89 L C 2.412 179.308 176.870 0.044 0.000 1.081 89 L CA 2.539 57.399 54.840 0.033 0.000 0.752 89 L CB -0.710 41.365 42.059 0.027 0.000 0.896 89 L HN 0.487 nan 8.230 nan 0.000 0.433 90 R N -0.845 119.683 120.500 0.047 0.000 2.075 90 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 90 R C 2.269 178.627 176.300 0.096 0.000 1.126 90 R CA 1.641 57.777 56.100 0.060 0.000 0.963 90 R CB -0.264 30.060 30.300 0.039 0.000 0.858 90 R HN 0.460 nan 8.270 nan 0.000 0.435 91 L N 0.037 121.316 121.223 0.093 0.000 2.141 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 91 L C 2.412 179.332 176.870 0.084 0.000 1.094 91 L CA 0.554 55.460 54.840 0.110 0.000 0.763 91 L CB -0.298 41.815 42.059 0.089 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.437 92 M N -0.191 119.446 119.600 0.061 0.000 2.086 92 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 92 M C 2.351 178.682 176.300 0.052 0.000 1.067 92 M CA 1.765 57.092 55.300 0.045 0.000 1.116 92 M CB -0.994 31.626 32.600 0.032 0.000 1.348 92 M HN 0.195 nan 8.290 nan 0.000 0.407 93 L N -0.680 120.584 121.223 0.068 0.000 2.083 93 L HA -0.254 4.085 4.340 -0.000 0.000 0.209 93 L C 2.492 179.433 176.870 0.118 0.000 1.083 93 L CA 1.210 56.097 54.840 0.079 0.000 0.752 93 L CB -0.692 41.415 42.059 0.080 0.000 0.899 93 L HN 0.413 nan 8.230 nan 0.000 0.433 94 Q N -0.409 119.494 119.800 0.172 0.000 2.084 94 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 94 Q C 2.235 178.277 176.000 0.071 0.000 0.978 94 Q CA 1.300 57.263 55.803 0.266 0.000 0.844 94 Q CB -0.189 28.806 28.738 0.428 0.000 0.898 94 Q HN 0.325 nan 8.270 nan 0.000 0.426 95 L N 0.167 121.410 121.223 0.032 0.000 1.989 95 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 95 L C 2.125 178.962 176.870 -0.054 0.000 1.071 95 L CA 1.581 56.399 54.840 -0.036 0.000 0.749 95 L CB -0.625 41.425 42.059 -0.015 0.000 0.890 95 L HN 0.001 nan 8.230 nan 0.000 0.431 96 V N -0.093 119.811 119.914 -0.017 0.000 2.255 96 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 96 V C 2.524 178.591 176.094 -0.046 0.000 1.051 96 V CA 2.397 64.681 62.300 -0.026 0.000 1.018 96 V CB -0.553 31.270 31.823 -0.000 0.000 0.641 96 V HN 0.455 nan 8.190 nan 0.000 0.445 97 I N -0.578 119.991 120.570 -0.002 0.000 2.208 97 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 97 I C 2.354 178.423 176.117 -0.081 0.000 1.097 97 I CA 1.311 62.619 61.300 0.013 0.000 1.363 97 I CB -0.322 37.779 38.000 0.168 0.000 1.051 97 I HN 0.153 nan 8.210 nan 0.000 0.413 98 V N 0.156 119.963 119.914 -0.179 0.000 2.244 98 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 98 V C 2.420 178.363 176.094 -0.252 0.000 1.042 98 V CA 1.570 63.663 62.300 -0.345 0.000 1.006 98 V CB -0.406 31.065 31.823 -0.586 0.000 0.641 98 V HN 0.203 nan 8.190 nan 0.000 0.446 99 V N 0.413 120.209 119.914 -0.196 0.000 2.250 99 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 99 V C 2.756 178.742 176.094 -0.180 0.000 1.060 99 V CA 2.425 64.631 62.300 -0.156 0.000 1.030 99 V CB -1.300 30.458 31.823 -0.109 0.000 0.643 99 V HN 0.592 nan 8.190 nan 0.000 0.445 100 A N -0.420 122.272 122.820 -0.214 0.000 1.884 100 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 100 A C 2.196 179.412 177.584 -0.614 0.000 1.197 100 A CA 2.453 54.278 52.037 -0.354 0.000 0.637 100 A CB -0.698 18.093 19.000 -0.348 0.000 0.827 100 A HN 0.535 nan 8.150 nan 0.000 0.450 101 L N -0.670 120.254 121.223 -0.499 0.000 2.141 101 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 101 L C 2.467 179.222 176.870 -0.190 0.000 1.094 101 L CA 0.885 55.481 54.840 -0.405 0.000 0.763 101 L CB -0.422 41.535 42.059 -0.170 0.000 0.908 101 L HN 0.267 nan 8.230 nan 0.000 0.437 102 V N -1.124 118.684 119.914 -0.177 0.000 2.427 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 102 V C 2.402 178.462 176.094 -0.057 0.000 1.051 102 V CA 1.218 63.444 62.300 -0.123 0.000 1.048 102 V CB -0.135 31.609 31.823 -0.132 0.000 0.666 102 V HN 0.174 nan 8.190 nan 0.000 0.456 103 V N -0.809 119.076 119.914 -0.048 0.000 2.287 103 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 103 V C 2.347 178.577 176.094 0.226 0.000 1.053 103 V CA 2.076 64.410 62.300 0.055 0.000 1.027 103 V CB -0.805 31.029 31.823 0.019 0.000 0.646 103 V HN 0.473 nan 8.190 nan 0.000 0.447 104 Y N -0.050 120.270 120.300 0.034 0.000 2.139 104 Y HA -0.213 4.336 4.550 -0.000 0.000 0.282 104 Y C 2.522 178.468 175.900 0.076 0.000 1.179 104 Y CA 1.223 59.368 58.100 0.075 0.000 1.161 104 Y CB -1.177 37.309 38.460 0.044 0.000 0.970 104 Y HN 0.103 nan 8.280 nan 0.000 0.511 105 V N -0.449 119.562 119.914 0.161 0.000 2.488 105 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 105 V C 2.286 178.475 176.094 0.158 0.000 1.046 105 V CA 1.327 63.647 62.300 0.033 0.000 1.053 105 V CB -0.476 31.192 31.823 -0.258 0.000 0.679 105 V HN 0.265 nan 8.190 nan 0.000 0.458 106 I N -1.115 119.523 120.570 0.113 0.000 2.286 106 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 106 I C 2.402 178.649 176.117 0.218 0.000 1.104 106 I CA 1.671 63.040 61.300 0.115 0.000 1.397 106 I CB -0.363 37.659 38.000 0.037 0.000 1.072 106 I HN 0.332 nan 8.210 nan 0.000 0.417 107 Y N 1.826 122.189 120.300 0.105 0.000 2.274 107 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 107 Y C 2.325 178.284 175.900 0.098 0.000 1.145 107 Y CA 1.336 59.494 58.100 0.096 0.000 1.203 107 Y CB -0.705 37.810 38.460 0.093 0.000 0.984 107 Y HN 0.081 nan 8.280 nan 0.000 0.533 108 G N -0.809 108.072 108.800 0.135 0.000 2.418 108 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.217 108 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.217 108 G C 1.561 176.449 174.900 -0.020 0.000 1.158 108 G CA 0.825 45.937 45.100 0.020 0.000 0.771 108 G HN 0.429 nan 8.290 nan 0.000 0.545 109 F N 0.435 120.354 119.950 -0.050 0.000 2.216 109 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 109 F C 2.799 178.564 175.800 -0.059 0.000 1.085 109 F CA 0.782 58.759 58.000 -0.038 0.000 1.326 109 F CB -0.101 38.889 39.000 -0.017 0.000 1.027 109 F HN -0.011 nan 8.300 nan 0.000 0.497 110 V N -1.078 118.882 119.914 0.077 0.000 2.255 110 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 110 V C 2.281 178.308 176.094 -0.111 0.000 1.038 110 V CA 1.433 63.721 62.300 -0.020 0.000 1.008 110 V CB -0.688 31.106 31.823 -0.048 0.000 0.645 110 V HN 0.086 nan 8.190 nan 0.000 0.449 111 V N 0.878 120.644 119.914 -0.247 0.000 2.231 111 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 111 V C 2.551 178.572 176.094 -0.122 0.000 1.058 111 V CA 2.676 64.840 62.300 -0.227 0.000 1.022 111 V CB -0.779 30.863 31.823 -0.302 0.000 0.640 111 V HN 0.576 nan 8.190 nan 0.000 0.445 112 V N -2.824 117.025 119.914 -0.109 0.000 2.719 112 V HA -0.082 4.037 4.120 -0.000 0.000 0.252 112 V C 2.464 178.513 176.094 -0.075 0.000 1.065 112 V CA 1.947 64.197 62.300 -0.083 0.000 1.086 112 V CB -1.478 30.289 31.823 -0.093 0.000 0.700 112 V HN 0.642 nan 8.190 nan 0.000 0.467 113 W N 0.875 122.138 121.300 -0.062 0.000 2.402 113 W HA 0.288 4.948 4.660 -0.000 0.000 0.286 113 W C 2.174 178.686 176.519 -0.013 0.000 1.221 113 W CA 0.623 57.955 57.345 -0.021 0.000 1.257 113 W CB -1.005 28.477 29.460 0.036 0.000 1.120 113 W HN 0.580 nan 8.180 nan 0.000 0.551 114 G N -0.079 108.709 108.800 -0.020 0.000 3.440 114 G HA2 0.397 4.357 3.960 -0.000 0.000 0.263 114 G HA3 0.397 4.357 3.960 -0.000 0.000 0.263 114 G C -0.166 174.729 174.900 -0.008 0.000 1.236 114 G CA 0.675 45.769 45.100 -0.009 0.000 0.927 114 G HN 0.343 nan 8.290 nan 0.000 0.530 115 V N 0.000 119.904 119.914 -0.017 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 115 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556