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 2uwe_1_I DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 1.904 122.455 120.570 -0.032 0.000 2.371 1 I HA 0.227 4.397 4.170 -0.001 0.000 0.290 1 I C 0.040 176.194 176.117 0.062 0.000 1.028 1 I CA -0.030 61.256 61.300 -0.024 0.000 1.345 1 I CB 1.406 39.342 38.000 -0.107 0.000 1.407 1 I HN 0.461 nan 8.210 nan 0.000 0.501 2 Q N 7.058 126.917 119.800 0.097 0.000 2.322 2 Q HA 0.543 4.883 4.340 -0.001 0.000 0.265 2 Q C -0.973 175.136 176.000 0.182 0.000 0.985 2 Q CA -0.767 55.144 55.803 0.179 0.000 0.849 2 Q CB 2.534 31.361 28.738 0.148 0.000 1.274 2 Q HN 0.534 nan 8.270 nan 0.000 0.449 3 R N 1.006 121.663 120.500 0.262 0.000 2.513 3 R HA 0.338 4.678 4.340 -0.001 0.000 0.301 3 R C -0.613 175.792 176.300 0.175 0.000 0.968 3 R CA -0.511 55.707 56.100 0.197 0.000 0.872 3 R CB 2.231 32.639 30.300 0.180 0.000 1.177 3 R HN 0.412 nan 8.270 nan 0.000 0.444 4 T N 4.094 118.709 114.554 0.101 0.000 2.884 4 T HA 0.256 4.606 4.350 -0.001 0.000 0.298 4 T C -2.110 172.578 174.700 -0.020 0.000 0.998 4 T CA -1.648 60.458 62.100 0.010 0.000 1.124 4 T CB 0.639 69.534 68.868 0.045 0.000 0.931 4 T HN 0.304 nan 8.240 nan 0.000 0.531 5 P HA 0.185 nan 4.420 nan 0.000 0.267 5 P C -0.857 176.439 177.300 -0.006 0.000 1.205 5 P CA -0.193 62.874 63.100 -0.055 0.000 0.765 5 P CB 0.437 31.941 31.700 -0.327 0.000 0.828 6 K N 3.259 123.690 120.400 0.053 0.000 2.205 6 K HA 0.469 4.789 4.320 -0.001 0.000 0.279 6 K C 0.094 176.718 176.600 0.040 0.000 1.027 6 K CA -0.447 55.869 56.287 0.048 0.000 0.932 6 K CB 0.582 33.122 32.500 0.065 0.000 1.032 6 K HN 0.429 nan 8.250 nan 0.000 0.466 7 I N 2.476 123.079 120.570 0.055 0.000 2.433 7 I HA 0.205 4.374 4.170 -0.001 0.000 0.292 7 I C -0.500 175.707 176.117 0.151 0.000 1.001 7 I CA -0.657 60.689 61.300 0.076 0.000 1.119 7 I CB 1.802 39.824 38.000 0.035 0.000 1.289 7 I HN 0.401 nan 8.210 nan 0.000 0.438 8 Q N 5.066 125.014 119.800 0.247 0.000 2.292 8 Q HA 0.552 4.892 4.340 -0.001 0.000 0.270 8 Q C -1.406 174.860 176.000 0.442 0.000 1.024 8 Q CA -0.650 55.366 55.803 0.355 0.000 0.768 8 Q CB 3.581 32.565 28.738 0.410 0.000 1.250 8 Q HN 0.496 nan 8.270 nan 0.000 0.447 9 V N 4.951 125.096 119.914 0.385 0.000 2.448 9 V HA 0.770 4.890 4.120 -0.001 0.000 0.295 9 V C -1.807 174.548 176.094 0.435 0.000 1.025 9 V CA -0.222 62.235 62.300 0.261 0.000 0.859 9 V CB 0.780 32.705 31.823 0.169 0.000 0.988 9 V HN 0.748 nan 8.190 nan 0.000 0.431 10 Y N 2.493 122.841 120.300 0.081 0.000 2.677 10 Y HA 0.780 5.330 4.550 -0.001 0.000 0.334 10 Y C -0.532 175.329 175.900 -0.065 0.000 1.196 10 Y CA -0.769 57.424 58.100 0.156 0.000 1.059 10 Y CB 0.794 39.355 38.460 0.168 0.000 1.315 10 Y HN 0.659 nan 8.280 nan 0.000 0.455 11 S N 1.054 116.879 115.700 0.209 0.000 2.578 11 S HA 0.430 4.900 4.470 -0.001 0.000 0.283 11 S C 0.810 175.515 174.600 0.174 0.000 1.195 11 S CA -0.541 57.715 58.200 0.093 0.000 1.050 11 S CB 2.147 65.513 63.200 0.277 0.000 1.012 11 S HN 1.022 nan 8.310 nan 0.000 0.511 12 R N 0.995 121.526 120.500 0.052 0.000 2.083 12 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 12 R C -0.098 176.069 176.300 -0.222 0.000 1.137 12 R CA 1.520 57.540 56.100 -0.133 0.000 0.951 12 R CB -0.300 29.819 30.300 -0.302 0.000 0.851 12 R HN 0.862 nan 8.270 nan 0.000 0.434 13 H N -0.890 118.283 119.070 0.172 0.000 2.670 13 H HA 0.355 4.911 4.556 -0.001 0.000 0.361 13 H C -2.364 173.062 175.328 0.164 0.000 1.169 13 H CA -2.624 53.507 56.048 0.138 0.000 1.198 13 H CB 1.459 31.285 29.762 0.107 0.000 1.700 13 H HN 0.059 nan 8.280 nan 0.000 0.542 14 P HA -0.007 nan 4.420 nan 0.000 0.261 14 P C -0.854 176.573 177.300 0.212 0.000 1.183 14 P CA 0.162 63.390 63.100 0.213 0.000 0.761 14 P CB 0.274 32.061 31.700 0.145 0.000 0.785 15 A N 4.135 127.112 122.820 0.262 0.000 2.451 15 A HA 0.188 4.507 4.320 -0.001 0.000 0.266 15 A C 0.173 177.846 177.584 0.148 0.000 1.119 15 A CA -0.035 52.160 52.037 0.262 0.000 0.786 15 A CB -0.186 19.121 19.000 0.512 0.000 1.061 15 A HN 0.525 nan 8.150 nan 0.000 0.503 16 E N 2.639 122.890 120.200 0.085 0.000 2.199 16 E HA 0.191 4.541 4.350 -0.001 0.000 0.265 16 E C -0.963 175.649 176.600 0.019 0.000 0.882 16 E CA -1.099 55.329 56.400 0.046 0.000 0.759 16 E CB 1.246 30.961 29.700 0.026 0.000 1.148 16 E HN 0.663 nan 8.360 nan 0.000 0.412 17 N N 1.335 120.053 118.700 0.029 0.000 2.411 17 N HA 0.057 4.797 4.740 -0.001 0.000 0.261 17 N C 0.949 176.456 175.510 -0.006 0.000 1.248 17 N CA 1.214 54.277 53.050 0.021 0.000 0.885 17 N CB 0.969 39.477 38.487 0.035 0.000 1.062 17 N HN 0.921 nan 8.380 nan 0.000 0.471 18 G N 1.060 109.845 108.800 -0.027 0.000 2.157 18 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.248 18 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.248 18 G C -0.209 174.657 174.900 -0.057 0.000 0.979 18 G CA 0.019 45.098 45.100 -0.035 0.000 0.650 18 G HN 0.481 nan 8.290 nan 0.000 0.529 19 K N 1.376 121.729 120.400 -0.079 0.000 2.244 19 K HA 0.559 4.878 4.320 -0.001 0.000 0.260 19 K C 0.664 177.175 176.600 -0.148 0.000 0.951 19 K CA 0.023 56.259 56.287 -0.085 0.000 0.826 19 K CB 1.797 34.265 32.500 -0.054 0.000 1.108 19 K HN 0.604 nan 8.250 nan 0.000 0.433 20 S N 2.723 118.342 115.700 -0.135 0.000 2.558 20 S HA 0.121 4.590 4.470 -0.001 0.000 0.288 20 S C 0.252 174.754 174.600 -0.163 0.000 1.318 20 S CA -0.094 57.996 58.200 -0.183 0.000 1.056 20 S CB 0.526 63.649 63.200 -0.128 0.000 0.853 20 S HN 0.697 nan 8.310 nan 0.000 0.505 21 N N 0.190 118.730 118.700 -0.267 0.000 3.364 21 N HA 0.543 5.283 4.740 -0.001 0.000 0.294 21 N C -2.185 173.271 175.510 -0.091 0.000 1.562 21 N CA -0.869 52.135 53.050 -0.077 0.000 0.862 21 N CB 0.983 39.376 38.487 -0.157 0.000 1.691 21 N HN 0.613 nan 8.380 nan 0.000 0.572 22 F N 0.882 120.967 119.950 0.224 0.000 2.518 22 F HA 0.490 5.016 4.527 -0.001 0.000 0.323 22 F C -0.247 175.536 175.800 -0.028 0.000 1.129 22 F CA -0.751 57.342 58.000 0.154 0.000 0.920 22 F CB 1.622 40.633 39.000 0.018 0.000 1.160 22 F HN 0.224 nan 8.300 nan 0.000 0.440 23 L N 5.445 126.501 121.223 -0.278 0.000 2.264 23 L HA 0.493 4.833 4.340 -0.001 0.000 0.289 23 L C -0.790 175.824 176.870 -0.426 0.000 1.044 23 L CA -0.152 54.185 54.840 -0.838 0.000 0.807 23 L CB 0.161 41.244 42.059 -1.627 0.000 1.192 23 L HN 0.441 nan 8.230 nan 0.000 0.425 24 N N 3.706 122.093 118.700 -0.522 0.000 2.405 24 N HA 0.389 5.129 4.740 -0.001 0.000 0.299 24 N C -1.309 173.943 175.510 -0.430 0.000 1.075 24 N CA -0.346 52.416 53.050 -0.480 0.000 0.884 24 N CB 1.836 39.775 38.487 -0.912 0.000 1.194 24 N HN 0.590 nan 8.380 nan 0.000 0.491 25 c N 3.313 121.848 118.600 -0.108 0.000 2.344 25 c HA 0.398 4.967 4.570 -0.001 0.000 0.326 25 c C -1.025 173.222 174.090 0.262 0.000 1.201 25 c CA -0.754 55.599 56.329 0.040 0.000 1.410 25 c CB -1.272 41.246 42.510 0.013 0.000 2.070 25 c HN 0.669 nan 8.230 nan 0.000 0.445 26 Y N 6.835 127.259 120.300 0.205 0.000 2.434 26 Y HA 0.547 5.097 4.550 -0.001 0.000 0.341 26 Y C 0.033 176.090 175.900 0.262 0.000 0.965 26 Y CA -0.592 57.689 58.100 0.303 0.000 1.205 26 Y CB 1.038 39.752 38.460 0.423 0.000 1.121 26 Y HN 0.652 nan 8.280 nan 0.000 0.507 27 V N 3.658 123.571 119.914 -0.002 0.000 2.427 27 V HA 0.898 5.017 4.120 -0.001 0.000 0.286 27 V C -0.316 175.763 176.094 -0.025 0.000 1.034 27 V CA -0.269 62.008 62.300 -0.039 0.000 0.893 27 V CB 0.737 32.511 31.823 -0.082 0.000 0.982 27 V HN 0.791 nan 8.190 nan 0.000 0.452 28 S N 1.897 117.626 115.700 0.048 0.000 2.607 28 S HA 0.839 5.308 4.470 -0.001 0.000 0.273 28 S C 0.564 175.304 174.600 0.233 0.000 1.148 28 S CA 0.015 58.281 58.200 0.111 0.000 0.833 28 S CB 1.317 64.403 63.200 -0.190 0.000 1.130 28 S HN 2.620 nan 8.310 nan 0.000 0.470 29 G N 0.367 109.250 108.800 0.138 0.000 2.143 29 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.248 29 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.248 29 G C -0.246 174.747 174.900 0.155 0.000 0.991 29 G CA 0.564 45.730 45.100 0.109 0.000 0.689 29 G HN 1.701 nan 8.290 nan 0.000 0.522 30 F N -0.644 119.362 119.950 0.094 0.000 2.483 30 F HA 0.908 5.434 4.527 -0.001 0.000 0.329 30 F C 0.016 176.002 175.800 0.309 0.000 1.064 30 F CA -1.989 56.051 58.000 0.066 0.000 0.986 30 F CB 1.460 40.348 39.000 -0.187 0.000 1.218 30 F HN 0.159 nan 8.300 nan 0.000 0.484 31 H N 1.291 120.603 119.070 0.404 0.000 3.087 31 H HA 0.354 4.910 4.556 -0.001 0.000 0.348 31 H C -3.031 172.584 175.328 0.479 0.000 1.092 31 H CA -1.567 54.739 56.048 0.432 0.000 1.285 31 H CB 2.994 32.875 29.762 0.199 0.000 1.875 31 H HN 0.430 nan 8.280 nan 0.000 0.512 32 P HA 0.080 nan 4.420 nan 0.000 0.289 32 P C 0.720 178.147 177.300 0.212 0.000 1.299 32 P CA -0.223 62.963 63.100 0.144 0.000 0.766 32 P CB 0.734 32.487 31.700 0.087 0.000 1.226 33 S N -2.607 112.929 115.700 -0.274 0.000 2.515 33 S HA -0.059 4.411 4.470 -0.001 0.000 0.231 33 S C 0.691 175.293 174.600 0.003 0.000 0.987 33 S CA 0.380 58.311 58.200 -0.448 0.000 0.936 33 S CB -1.017 61.365 63.200 -1.363 0.000 0.766 33 S HN 0.395 nan 8.310 nan 0.000 0.528 34 D N 1.488 121.879 120.400 -0.016 0.000 2.389 34 D HA 0.343 4.983 4.640 -0.001 0.000 0.263 34 D C -0.661 175.645 176.300 0.010 0.000 1.255 34 D CA 0.295 54.275 54.000 -0.034 0.000 0.914 34 D CB -0.107 40.645 40.800 -0.081 0.000 1.116 34 D HN 0.454 nan 8.370 nan 0.000 0.502 35 I N 2.427 122.980 120.570 -0.029 0.000 2.802 35 I HA 0.286 4.456 4.170 -0.001 0.000 0.298 35 I C -1.082 174.958 176.117 -0.129 0.000 1.176 35 I CA -0.730 60.512 61.300 -0.097 0.000 1.025 35 I CB 1.834 39.634 38.000 -0.333 0.000 1.243 35 I HN 0.178 nan 8.210 nan 0.000 0.424 36 E N 5.774 125.880 120.200 -0.157 0.000 2.186 36 E HA 0.492 4.841 4.350 -0.001 0.000 0.255 36 E C -1.493 174.947 176.600 -0.266 0.000 0.881 36 E CA -0.514 55.783 56.400 -0.171 0.000 0.752 36 E CB 2.261 31.892 29.700 -0.115 0.000 1.176 36 E HN 0.216 nan 8.360 nan 0.000 0.421 37 V N 3.654 123.310 119.914 -0.430 0.000 2.444 37 V HA 0.359 4.479 4.120 -0.001 0.000 0.294 37 V C -0.499 175.289 176.094 -0.510 0.000 1.022 37 V CA -0.793 61.129 62.300 -0.629 0.000 0.850 37 V CB 1.758 32.827 31.823 -1.257 0.000 0.992 37 V HN 0.649 nan 8.190 nan 0.000 0.426 38 D N 3.909 124.129 120.400 -0.301 0.000 2.575 38 D HA 0.585 5.225 4.640 -0.001 0.000 0.236 38 D C -0.763 175.459 176.300 -0.129 0.000 1.075 38 D CA -0.340 53.556 54.000 -0.173 0.000 0.860 38 D CB 3.016 43.752 40.800 -0.105 0.000 1.475 38 D HN 0.296 nan 8.370 nan 0.000 0.474 39 L N 1.740 122.916 121.223 -0.078 0.000 2.309 39 L HA 0.489 4.829 4.340 -0.001 0.000 0.282 39 L C -0.364 176.500 176.870 -0.010 0.000 1.036 39 L CA -0.676 54.134 54.840 -0.049 0.000 0.806 39 L CB 1.196 43.218 42.059 -0.061 0.000 1.220 39 L HN 0.120 nan 8.230 nan 0.000 0.429 40 L N 3.566 124.801 121.223 0.020 0.000 2.346 40 L HA 0.540 4.880 4.340 -0.001 0.000 0.274 40 L C -0.358 176.541 176.870 0.047 0.000 1.007 40 L CA -0.631 54.223 54.840 0.023 0.000 0.818 40 L CB 1.918 43.980 42.059 0.004 0.000 1.284 40 L HN 0.486 nan 8.230 nan 0.000 0.424 41 K N 3.371 123.761 120.400 -0.017 0.000 2.425 41 K HA 0.272 4.592 4.320 -0.001 0.000 0.259 41 K C -0.473 176.030 176.600 -0.161 0.000 0.978 41 K CA -0.451 55.727 56.287 -0.181 0.000 0.883 41 K CB 0.580 33.039 32.500 -0.068 0.000 1.110 41 K HN 0.655 nan 8.250 nan 0.000 0.436 42 N N 3.197 121.775 118.700 -0.203 0.000 2.740 42 N HA -0.210 4.529 4.740 -0.001 0.000 0.248 42 N C 0.505 175.978 175.510 -0.061 0.000 1.062 42 N CA 1.473 54.455 53.050 -0.115 0.000 0.704 42 N CB -1.270 37.157 38.487 -0.101 0.000 0.968 42 N HN 1.109 nan 8.380 nan 0.000 0.547 43 G N -0.514 108.258 108.800 -0.047 0.000 2.179 43 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 43 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 43 G C -0.234 174.651 174.900 -0.023 0.000 0.977 43 G CA 0.677 45.761 45.100 -0.027 0.000 0.641 43 G HN 0.700 nan 8.290 nan 0.000 0.533 44 E N 0.491 120.675 120.200 -0.027 0.000 2.151 44 E HA 0.486 4.836 4.350 -0.001 0.000 0.275 44 E C 0.587 177.181 176.600 -0.010 0.000 0.936 44 E CA -0.998 55.391 56.400 -0.018 0.000 0.777 44 E CB 0.625 30.315 29.700 -0.017 0.000 1.108 44 E HN 0.332 nan 8.360 nan 0.000 0.401 45 R N 4.873 125.367 120.500 -0.010 0.000 2.502 45 R HA 0.051 4.391 4.340 -0.001 0.000 0.292 45 R C -0.198 176.104 176.300 0.003 0.000 0.998 45 R CA 0.078 56.173 56.100 -0.009 0.000 1.056 45 R CB 0.210 30.501 30.300 -0.014 0.000 0.939 45 R HN 0.524 nan 8.270 nan 0.000 0.411 46 I N 4.553 125.129 120.570 0.009 0.000 2.474 46 I HA -0.009 4.161 4.170 -0.001 0.000 0.287 46 I C 1.361 177.486 176.117 0.013 0.000 1.048 46 I CA -0.368 60.945 61.300 0.021 0.000 1.383 46 I CB 1.493 39.512 38.000 0.032 0.000 1.412 46 I HN 0.692 nan 8.210 nan 0.000 0.531 47 E N 4.454 124.663 120.200 0.015 0.000 2.014 47 E HA -0.041 4.308 4.350 -0.001 0.000 0.190 47 E C 0.603 177.209 176.600 0.010 0.000 0.980 47 E CA 1.192 57.599 56.400 0.012 0.000 0.807 47 E CB 0.075 29.782 29.700 0.011 0.000 0.770 47 E HN 0.384 nan 8.360 nan 0.000 0.451 48 K N 1.886 122.290 120.400 0.007 0.000 3.006 48 K HA 0.186 4.506 4.320 -0.001 0.000 0.265 48 K C -0.475 176.111 176.600 -0.022 0.000 1.279 48 K CA -0.104 56.181 56.287 -0.003 0.000 1.229 48 K CB -0.120 32.381 32.500 0.002 0.000 1.555 48 K HN -0.079 nan 8.250 nan 0.000 0.300 49 V N 1.430 121.334 119.914 -0.016 0.000 2.406 49 V HA 0.152 4.271 4.120 -0.001 0.000 0.272 49 V C 0.500 176.538 176.094 -0.093 0.000 1.043 49 V CA -0.537 61.741 62.300 -0.036 0.000 0.915 49 V CB 1.149 33.000 31.823 0.046 0.000 0.988 49 V HN 0.361 nan 8.190 nan 0.000 0.466 50 E N 2.972 122.963 120.200 -0.348 0.000 2.222 50 E HA 0.627 4.977 4.350 -0.001 0.000 0.272 50 E C -0.981 175.204 176.600 -0.693 0.000 0.982 50 E CA -0.700 55.380 56.400 -0.534 0.000 0.842 50 E CB 1.762 31.064 29.700 -0.664 0.000 1.144 50 E HN 0.962 nan 8.360 nan 0.000 0.397 51 H N -1.946 116.796 119.070 -0.548 0.000 2.865 51 H HA 0.515 5.070 4.556 -0.001 0.000 0.372 51 H C -0.631 174.604 175.328 -0.156 0.000 1.173 51 H CA -1.133 54.593 56.048 -0.537 0.000 1.147 51 H CB 1.025 30.085 29.762 -1.170 0.000 1.805 51 H HN 0.403 nan 8.280 nan 0.000 0.553 52 S N 0.742 116.494 115.700 0.086 0.000 2.608 52 S HA 0.105 4.575 4.470 -0.001 0.000 0.261 52 S C -0.332 174.323 174.600 0.091 0.000 1.314 52 S CA -0.825 57.438 58.200 0.105 0.000 0.992 52 S CB 0.437 63.744 63.200 0.178 0.000 0.935 52 S HN 0.689 nan 8.310 nan 0.000 0.564 53 D N 0.917 121.346 120.400 0.048 0.000 2.350 53 D HA 0.182 4.822 4.640 -0.001 0.000 0.249 53 D C 0.049 176.370 176.300 0.036 0.000 1.119 53 D CA -0.363 53.663 54.000 0.043 0.000 0.886 53 D CB 0.608 41.415 40.800 0.011 0.000 1.195 53 D HN 0.502 nan 8.370 nan 0.000 0.437 54 L N 2.101 123.349 121.223 0.041 0.000 2.584 54 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 54 L C 0.229 177.076 176.870 -0.038 0.000 1.195 54 L CA 0.976 55.820 54.840 0.007 0.000 0.920 54 L CB 0.153 42.211 42.059 -0.002 0.000 1.173 54 L HN 0.251 nan 8.230 nan 0.000 0.489 55 S N 3.987 119.549 115.700 -0.229 0.000 2.810 55 S HA 0.891 5.360 4.470 -0.001 0.000 0.315 55 S C -0.955 173.399 174.600 -0.409 0.000 1.138 55 S CA -0.510 57.447 58.200 -0.405 0.000 0.889 55 S CB 0.934 63.810 63.200 -0.539 0.000 1.236 55 S HN 0.520 nan 8.310 nan 0.000 0.548 56 F N -0.843 118.944 119.950 -0.271 0.000 2.662 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.312 56 F C -0.236 175.638 175.800 0.122 0.000 1.113 56 F CA -0.958 56.960 58.000 -0.137 0.000 0.951 56 F CB 0.902 39.749 39.000 -0.254 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.368 116.287 115.700 0.365 0.000 2.713 57 S HA 0.334 4.804 4.470 -0.001 0.000 0.277 57 S C 0.886 175.496 174.600 0.016 0.000 1.168 57 S CA -0.920 57.389 58.200 0.182 0.000 0.994 57 S CB 1.387 64.660 63.200 0.122 0.000 1.054 57 S HN 0.695 nan 8.310 nan 0.000 0.555 58 K N 1.071 121.401 120.400 -0.116 0.000 2.103 58 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 58 K C 1.157 177.460 176.600 -0.495 0.000 1.048 58 K CA 1.646 57.750 56.287 -0.304 0.000 0.930 58 K CB -0.310 32.068 32.500 -0.203 0.000 0.716 58 K HN 0.651 nan 8.250 nan 0.000 0.444 59 D N -1.205 119.036 120.400 -0.264 0.000 2.352 59 D HA -0.169 4.471 4.640 -0.001 0.000 0.232 59 D C -0.108 176.142 176.300 -0.084 0.000 1.055 59 D CA 0.229 54.117 54.000 -0.185 0.000 0.891 59 D CB -0.487 40.282 40.800 -0.052 0.000 0.897 59 D HN 0.427 nan 8.370 nan 0.000 0.529 60 W N 0.070 121.320 121.300 -0.084 0.000 1.619 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.250 60 W C 0.192 176.478 176.519 -0.387 0.000 1.014 60 W CA 0.415 57.585 57.345 -0.292 0.000 0.427 60 W CB -2.482 26.762 29.460 -0.359 0.000 2.027 60 W HN 0.183 nan 8.180 nan 0.000 1.216 61 S N 0.749 116.420 115.700 -0.048 0.000 2.545 61 S HA 0.601 5.071 4.470 -0.001 0.000 0.275 61 S C -0.113 174.347 174.600 -0.233 0.000 1.299 61 S CA -0.717 57.409 58.200 -0.123 0.000 1.048 61 S CB 0.768 63.966 63.200 -0.004 0.000 0.938 61 S HN 0.061 nan 8.310 nan 0.000 0.496 62 F N 1.906 121.656 119.950 -0.332 0.000 2.403 62 F HA 0.503 5.029 4.527 -0.001 0.000 0.320 62 F C 0.370 175.872 175.800 -0.497 0.000 1.176 62 F CA -0.453 57.215 58.000 -0.554 0.000 1.206 62 F CB 0.451 38.861 39.000 -0.984 0.000 1.235 62 F HN 0.765 nan 8.300 nan 0.000 0.565 63 Y N -0.684 119.626 120.300 0.017 0.000 2.544 63 Y HA 0.810 5.360 4.550 -0.001 0.000 0.342 63 Y C -2.055 174.005 175.900 0.267 0.000 1.062 63 Y CA -1.854 56.319 58.100 0.121 0.000 1.023 63 Y CB 1.082 39.565 38.460 0.040 0.000 1.308 63 Y HN 0.470 nan 8.280 nan 0.000 0.457 64 L N 3.777 125.284 121.223 0.474 0.000 2.445 64 L HA 0.517 4.857 4.340 -0.001 0.000 0.262 64 L C -1.672 175.497 176.870 0.499 0.000 0.974 64 L CA -1.065 54.029 54.840 0.424 0.000 0.822 64 L CB 2.591 44.887 42.059 0.395 0.000 1.339 64 L HN 0.752 nan 8.230 nan 0.000 0.409 65 L N 2.588 124.086 121.223 0.459 0.000 2.280 65 L HA 0.514 4.853 4.340 -0.001 0.000 0.287 65 L C -1.331 175.746 176.870 0.345 0.000 1.023 65 L CA 0.077 55.208 54.840 0.485 0.000 0.819 65 L CB 0.768 43.070 42.059 0.405 0.000 1.212 65 L HN 0.263 nan 8.230 nan 0.000 0.420 66 Y N 5.533 125.994 120.300 0.268 0.000 2.342 66 Y HA 0.586 5.135 4.550 -0.001 0.000 0.334 66 Y C -0.597 175.399 175.900 0.159 0.000 1.067 66 Y CA -0.117 58.077 58.100 0.157 0.000 1.128 66 Y CB 1.304 39.794 38.460 0.050 0.000 1.200 66 Y HN 0.584 nan 8.280 nan 0.000 0.464 67 Y N -0.573 119.792 120.300 0.109 0.000 2.544 67 Y HA 0.778 5.327 4.550 -0.001 0.000 0.342 67 Y C -0.950 175.006 175.900 0.094 0.000 1.062 67 Y CA -1.272 56.856 58.100 0.046 0.000 1.023 67 Y CB 1.829 40.298 38.460 0.014 0.000 1.308 67 Y HN 0.504 nan 8.280 nan 0.000 0.457 68 T N 1.289 115.964 114.554 0.202 0.000 2.923 68 T HA 0.259 4.608 4.350 -0.001 0.000 0.311 68 T C -1.708 173.037 174.700 0.075 0.000 1.183 68 T CA -0.678 61.497 62.100 0.125 0.000 1.020 68 T CB 1.660 70.517 68.868 -0.018 0.000 1.165 68 T HN 0.888 nan 8.240 nan 0.000 0.482 69 E N 2.820 122.955 120.200 -0.109 0.000 2.316 69 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 69 E C -0.914 175.607 176.600 -0.132 0.000 1.029 69 E CA -0.391 55.689 56.400 -0.534 0.000 0.871 69 E CB 0.329 29.692 29.700 -0.562 0.000 1.022 69 E HN 0.430 nan 8.360 nan 0.000 0.418 70 F N 0.683 120.379 119.950 -0.423 0.000 2.662 70 F HA 0.494 5.021 4.527 -0.001 0.000 0.312 70 F C -1.409 174.249 175.800 -0.237 0.000 1.113 70 F CA -1.254 56.570 58.000 -0.293 0.000 0.951 70 F CB 1.330 40.085 39.000 -0.407 0.000 1.344 70 F HN 0.073 nan 8.300 nan 0.000 0.462 71 T N 3.536 117.835 114.554 -0.424 0.000 2.842 71 T HA 0.487 4.836 4.350 -0.001 0.000 0.308 71 T C -2.838 171.613 174.700 -0.415 0.000 1.041 71 T CA -1.179 60.646 62.100 -0.458 0.000 0.964 71 T CB 1.018 69.780 68.868 -0.176 0.000 0.972 71 T HN 0.345 nan 8.240 nan 0.000 0.460 72 P HA 0.267 nan 4.420 nan 0.000 0.271 72 P C 0.031 177.381 177.300 0.084 0.000 1.216 72 P CA -0.180 62.854 63.100 -0.110 0.000 0.771 72 P CB 0.507 32.197 31.700 -0.017 0.000 0.864 73 T N -1.917 112.777 114.554 0.234 0.000 2.888 73 T HA 0.316 4.665 4.350 -0.001 0.000 0.288 73 T C 0.937 175.732 174.700 0.158 0.000 1.063 73 T CA -0.673 61.518 62.100 0.152 0.000 1.010 73 T CB 1.590 70.533 68.868 0.125 0.000 1.214 73 T HN 0.341 nan 8.240 nan 0.000 0.533 74 E N 0.275 120.532 120.200 0.095 0.000 2.047 74 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 74 E C 1.635 178.277 176.600 0.070 0.000 0.987 74 E CA 1.077 57.519 56.400 0.070 0.000 0.799 74 E CB 0.014 29.739 29.700 0.042 0.000 0.752 74 E HN 0.600 nan 8.360 nan 0.000 0.449 75 K N 0.168 120.606 120.400 0.064 0.000 2.356 75 K HA 0.043 4.362 4.320 -0.001 0.000 0.195 75 K C -0.117 176.504 176.600 0.036 0.000 1.037 75 K CA 0.022 56.334 56.287 0.042 0.000 1.014 75 K CB 0.409 32.925 32.500 0.026 0.000 0.815 75 K HN 0.059 nan 8.250 nan 0.000 0.507 76 D N 2.327 122.766 120.400 0.064 0.000 2.308 76 D HA 0.075 4.715 4.640 -0.001 0.000 0.251 76 D C -0.343 175.941 176.300 -0.027 0.000 1.127 76 D CA 0.361 54.349 54.000 -0.020 0.000 0.876 76 D CB 1.083 41.877 40.800 -0.010 0.000 1.176 76 D HN 0.051 nan 8.370 nan 0.000 0.446 77 E N 1.522 121.624 120.200 -0.163 0.000 2.191 77 E HA 0.327 4.677 4.350 -0.001 0.000 0.278 77 E C -0.820 175.627 176.600 -0.255 0.000 0.972 77 E CA -0.616 55.745 56.400 -0.065 0.000 0.804 77 E CB 1.371 31.059 29.700 -0.020 0.000 1.110 77 E HN 0.347 nan 8.360 nan 0.000 0.394 78 Y N 0.439 120.894 120.300 0.258 0.000 2.485 78 Y HA 0.670 5.219 4.550 -0.001 0.000 0.345 78 Y C 0.094 176.091 175.900 0.161 0.000 0.998 78 Y CA -0.738 57.465 58.100 0.172 0.000 1.059 78 Y CB 2.247 40.770 38.460 0.105 0.000 1.234 78 Y HN 0.585 nan 8.280 nan 0.000 0.461 79 A N 0.660 123.606 122.820 0.210 0.000 2.602 79 A HA 0.693 5.013 4.320 -0.001 0.000 0.290 79 A C -1.899 175.719 177.584 0.057 0.000 1.114 79 A CA -0.740 51.377 52.037 0.134 0.000 0.683 79 A CB 1.221 20.273 19.000 0.086 0.000 1.281 79 A HN 0.823 nan 8.150 nan 0.000 0.416 80 c N 0.777 119.398 118.600 0.035 0.000 2.369 80 c HA 0.808 5.378 4.570 -0.001 0.000 0.322 80 c C -0.019 174.050 174.090 -0.035 0.000 1.258 80 c CA -0.464 55.853 56.329 -0.020 0.000 1.487 80 c CB 0.220 42.717 42.510 -0.021 0.000 2.165 80 c HN 0.855 nan 8.230 nan 0.000 0.483 81 R N 4.931 125.389 120.500 -0.070 0.000 2.310 81 R HA 0.731 5.071 4.340 -0.001 0.000 0.324 81 R C -1.576 174.651 176.300 -0.122 0.000 0.955 81 R CA -0.281 55.774 56.100 -0.074 0.000 0.830 81 R CB 1.135 31.399 30.300 -0.059 0.000 1.154 81 R HN 0.657 nan 8.270 nan 0.000 0.458 82 V N 4.594 124.441 119.914 -0.112 0.000 2.495 82 V HA 0.384 4.504 4.120 -0.001 0.000 0.298 82 V C -0.308 175.725 176.094 -0.101 0.000 1.031 82 V CA -0.863 61.347 62.300 -0.150 0.000 0.871 82 V CB 1.758 33.480 31.823 -0.168 0.000 0.988 82 V HN 0.829 nan 8.190 nan 0.000 0.432 83 N N 2.194 120.833 118.700 -0.101 0.000 2.272 83 N HA 0.548 5.287 4.740 -0.001 0.000 0.305 83 N C -1.492 174.016 175.510 -0.002 0.000 1.103 83 N CA -0.545 52.476 53.050 -0.048 0.000 0.791 83 N CB 1.554 40.008 38.487 -0.054 0.000 1.356 83 N HN 0.884 nan 8.380 nan 0.000 0.486 84 H N 1.520 120.534 119.070 -0.094 0.000 3.017 84 H HA 0.136 4.692 4.556 -0.001 0.000 0.346 84 H C 0.479 175.788 175.328 -0.031 0.000 1.286 84 H CA -0.568 55.432 56.048 -0.079 0.000 1.120 84 H CB 1.607 31.316 29.762 -0.088 0.000 1.860 84 H HN 0.277 nan 8.280 nan 0.000 0.542 85 V N 1.111 120.722 119.914 -0.505 0.000 2.490 85 V HA -0.227 3.893 4.120 -0.001 0.000 0.250 85 V C 2.462 178.529 176.094 -0.044 0.000 1.061 85 V CA 2.411 64.563 62.300 -0.247 0.000 1.064 85 V CB -1.279 30.377 31.823 -0.278 0.000 0.670 85 V HN 0.877 nan 8.190 nan 0.000 0.461 86 T N -1.683 112.947 114.554 0.125 0.000 3.035 86 T HA 0.068 4.418 4.350 -0.001 0.000 0.268 86 T C 0.603 175.372 174.700 0.114 0.000 1.109 86 T CA 0.561 62.772 62.100 0.184 0.000 1.119 86 T CB -0.475 68.575 68.868 0.303 0.000 0.900 86 T HN 0.347 nan 8.240 nan 0.000 0.503 87 L N 1.711 122.995 121.223 0.101 0.000 2.275 87 L HA 0.393 4.733 4.340 -0.001 0.000 0.288 87 L C 1.211 178.096 176.870 0.025 0.000 1.046 87 L CA -0.682 54.192 54.840 0.056 0.000 0.805 87 L CB 1.669 43.758 42.059 0.051 0.000 1.193 87 L HN 0.034 nan 8.230 nan 0.000 0.426 88 S N 1.213 116.924 115.700 0.019 0.000 2.428 88 S HA -0.012 4.458 4.470 -0.001 0.000 0.230 88 S C 0.429 175.030 174.600 0.002 0.000 1.014 88 S CA 0.889 59.093 58.200 0.008 0.000 0.957 88 S CB -0.013 63.192 63.200 0.009 0.000 0.784 88 S HN 0.614 nan 8.310 nan 0.000 0.499 89 Q N 0.400 120.202 119.800 0.003 0.000 2.389 89 Q HA 0.334 4.674 4.340 -0.001 0.000 0.277 89 Q C -2.976 173.020 176.000 -0.006 0.000 1.082 89 Q CA -2.493 53.308 55.803 -0.003 0.000 0.810 89 Q CB 2.093 30.830 28.738 -0.002 0.000 1.374 89 Q HN 0.020 nan 8.270 nan 0.000 0.422 90 P HA -0.052 nan 4.420 nan 0.000 0.261 90 P C -0.898 176.389 177.300 -0.021 0.000 1.203 90 P CA 0.308 63.393 63.100 -0.025 0.000 0.767 90 P CB 0.349 32.029 31.700 -0.033 0.000 0.785 91 K N 4.398 124.785 120.400 -0.023 0.000 2.339 91 K HA 0.263 4.583 4.320 -0.001 0.000 0.286 91 K C -0.232 176.357 176.600 -0.019 0.000 1.050 91 K CA -0.412 55.865 56.287 -0.015 0.000 0.956 91 K CB 0.054 32.546 32.500 -0.014 0.000 0.990 91 K HN 0.419 nan 8.250 nan 0.000 0.475 92 I N 4.661 125.228 120.570 -0.005 0.000 2.354 92 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 92 I C -0.774 175.356 176.117 0.022 0.000 0.989 92 I CA -1.016 60.286 61.300 0.003 0.000 1.188 92 I CB 1.878 39.881 38.000 0.005 0.000 1.342 92 I HN 0.243 nan 8.210 nan 0.000 0.457 93 V N 6.640 126.575 119.914 0.035 0.000 2.443 93 V HA 0.303 4.423 4.120 -0.001 0.000 0.293 93 V C 0.005 176.159 176.094 0.099 0.000 1.021 93 V CA -0.990 61.349 62.300 0.064 0.000 0.848 93 V CB 1.493 33.359 31.823 0.071 0.000 0.998 93 V HN 0.632 nan 8.190 nan 0.000 0.424 94 K N 2.939 123.404 120.400 0.108 0.000 2.237 94 K HA 0.170 4.489 4.320 -0.001 0.000 0.270 94 K C -0.509 176.231 176.600 0.234 0.000 1.015 94 K CA -0.468 55.910 56.287 0.151 0.000 0.949 94 K CB 1.130 33.692 32.500 0.104 0.000 0.976 94 K HN 0.671 nan 8.250 nan 0.000 0.472 95 W N 4.152 125.506 121.300 0.091 0.000 2.485 95 W HA 0.036 4.695 4.660 -0.001 0.000 0.315 95 W C -0.603 175.984 176.519 0.114 0.000 1.304 95 W CA -0.305 57.105 57.345 0.108 0.000 1.345 95 W CB 0.101 29.636 29.460 0.125 0.000 1.368 95 W HN 0.407 nan 8.180 nan 0.000 0.497 96 D N 5.527 125.847 120.400 -0.132 0.000 2.427 96 D HA 0.149 4.788 4.640 -0.001 0.000 0.226 96 D C 1.447 177.486 176.300 -0.434 0.000 1.076 96 D CA -0.382 53.446 54.000 -0.286 0.000 0.849 96 D CB 0.862 41.612 40.800 -0.084 0.000 1.052 96 D HN 0.622 nan 8.370 nan 0.000 0.515 97 R N 2.078 122.124 120.500 -0.758 0.000 2.153 97 R HA 0.052 4.392 4.340 -0.001 0.000 0.218 97 R C 0.008 176.207 176.300 -0.167 0.000 1.072 97 R CA 0.723 56.520 56.100 -0.505 0.000 0.990 97 R CB 0.113 30.011 30.300 -0.671 0.000 0.889 97 R HN 0.161 nan 8.270 nan 0.000 0.452 98 D N 0.946 121.246 120.400 -0.167 0.000 2.434 98 D HA 0.059 4.699 4.640 -0.001 0.000 0.232 98 D C 0.289 176.562 176.300 -0.045 0.000 1.166 98 D CA 0.076 54.029 54.000 -0.078 0.000 0.830 98 D CB 0.198 40.952 40.800 -0.077 0.000 0.960 98 D HN 0.309 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411