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 2ewc_1_D DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 4 I N 1.749 122.306 120.570 -0.021 0.000 2.556 4 I HA 0.335 4.504 4.170 -0.002 0.000 0.284 4 I C 0.736 176.821 176.117 -0.053 0.000 1.114 4 I CA -0.513 60.772 61.300 -0.025 0.000 1.418 4 I CB 0.478 38.462 38.000 -0.027 0.000 1.394 4 I HN 0.332 nan 8.210 nan 0.000 0.552 5 R N 6.759 127.223 120.500 -0.060 0.000 2.460 5 R HA 0.587 4.925 4.340 -0.002 0.000 0.303 5 R C -0.717 175.416 176.300 -0.278 0.000 0.968 5 R CA -0.877 55.111 56.100 -0.187 0.000 0.889 5 R CB 1.708 31.918 30.300 -0.151 0.000 1.123 5 R HN 0.563 nan 8.270 nan 0.000 0.455 6 R N 2.521 122.768 120.500 -0.421 0.000 2.360 6 R HA 0.372 4.711 4.340 -0.002 0.000 0.318 6 R C -0.973 175.063 176.300 -0.439 0.000 0.950 6 R CA -0.477 55.452 56.100 -0.285 0.000 0.837 6 R CB 1.253 31.476 30.300 -0.127 0.000 1.165 6 R HN 0.488 nan 8.270 nan 0.000 0.458 7 Y N 0.191 120.528 120.300 0.062 0.000 2.549 7 Y HA 0.165 4.714 4.550 -0.002 0.000 0.339 7 Y C 0.516 176.446 175.900 0.051 0.000 1.053 7 Y CA -1.186 56.946 58.100 0.054 0.000 1.105 7 Y CB 1.280 39.779 38.460 0.065 0.000 1.258 7 Y HN 0.639 nan 8.280 nan 0.000 0.478 8 D N 0.045 120.568 120.400 0.205 0.000 2.697 8 D HA -0.152 4.487 4.640 -0.002 0.000 0.238 8 D C -1.289 175.073 176.300 0.102 0.000 1.152 8 D CA 0.295 54.371 54.000 0.128 0.000 0.666 8 D CB -0.740 40.132 40.800 0.121 0.000 1.037 8 D HN 0.244 nan 8.370 nan 0.000 0.423 9 V N 1.469 121.423 119.914 0.067 0.000 2.572 9 V HA 0.169 4.288 4.120 -0.002 0.000 0.291 9 V C 1.000 177.090 176.094 -0.007 0.000 1.039 9 V CA -0.317 62.005 62.300 0.037 0.000 1.055 9 V CB 1.439 33.266 31.823 0.005 0.000 0.969 9 V HN 0.396 nan 8.190 nan 0.000 0.482 10 N N 3.957 122.609 118.700 -0.081 0.000 2.546 10 N HA 0.179 4.918 4.740 -0.002 0.000 0.238 10 N C 0.919 176.305 175.510 -0.205 0.000 0.984 10 N CA -0.386 52.544 53.050 -0.199 0.000 0.935 10 N CB 1.346 39.565 38.487 -0.447 0.000 1.122 10 N HN 0.622 nan 8.380 nan 0.000 0.510 11 E N 1.870 122.005 120.200 -0.107 0.000 2.106 11 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 11 E C 0.291 176.845 176.600 -0.077 0.000 0.984 11 E CA 1.153 57.507 56.400 -0.076 0.000 0.806 11 E CB 0.299 29.973 29.700 -0.043 0.000 0.750 11 E HN 0.607 nan 8.360 nan 0.000 0.458 12 D N 0.547 120.899 120.400 -0.079 0.000 2.117 12 D HA -0.083 4.556 4.640 -0.002 0.000 0.198 12 D C 1.805 178.068 176.300 -0.063 0.000 0.982 12 D CA 0.717 54.685 54.000 -0.053 0.000 0.828 12 D CB -0.083 40.697 40.800 -0.033 0.000 0.967 12 D HN 0.043 nan 8.370 nan 0.000 0.464 13 R N 0.051 120.468 120.500 -0.138 0.000 2.299 13 R HA 0.133 4.472 4.340 -0.002 0.000 0.197 13 R C 1.024 177.263 176.300 -0.101 0.000 0.971 13 R CA 0.545 56.573 56.100 -0.120 0.000 1.030 13 R CB -0.165 30.008 30.300 -0.211 0.000 0.932 13 R HN 0.154 nan 8.270 nan 0.000 0.477 14 G N 2.815 111.538 108.800 -0.128 0.000 2.338 14 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.296 14 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.296 14 G C -0.344 174.574 174.900 0.030 0.000 1.040 14 G CA 1.186 46.260 45.100 -0.043 0.000 1.004 14 G HN 0.704 nan 8.290 nan 0.000 0.509 15 H N -2.750 116.339 119.070 0.032 0.000 2.946 15 H HA 0.838 5.393 4.556 -0.002 0.000 0.365 15 H C -0.443 174.890 175.328 0.008 0.000 1.197 15 H CA -0.640 55.423 56.048 0.026 0.000 1.131 15 H CB 0.909 30.694 29.762 0.039 0.000 1.849 15 H HN 0.080 nan 8.280 nan 0.000 0.555 16 T N 1.333 116.039 114.554 0.253 0.000 2.779 16 T HA 0.357 4.706 4.350 -0.002 0.000 0.280 16 T C 1.415 176.211 174.700 0.161 0.000 0.987 16 T CA -0.088 62.117 62.100 0.175 0.000 0.966 16 T CB 1.341 70.270 68.868 0.103 0.000 0.933 16 T HN 0.904 nan 8.240 nan 0.000 0.442 17 G N 2.336 111.229 108.800 0.154 0.000 2.422 17 G HA2 0.063 4.021 3.960 -0.002 0.000 0.218 17 G HA3 0.063 4.021 3.960 -0.002 0.000 0.218 17 G C 0.212 175.167 174.900 0.091 0.000 1.146 17 G CA 0.701 45.840 45.100 0.065 0.000 0.769 17 G HN 0.522 nan 8.290 nan 0.000 0.547 18 L N 0.275 121.605 121.223 0.178 0.000 2.516 18 L HA 0.577 4.916 4.340 -0.002 0.000 0.267 18 L C -1.153 175.914 176.870 0.327 0.000 0.957 18 L CA -0.672 54.316 54.840 0.247 0.000 0.860 18 L CB 2.425 44.632 42.059 0.246 0.000 1.265 18 L HN -0.139 nan 8.230 nan 0.000 0.403 19 V N 4.089 124.182 119.914 0.299 0.000 2.398 19 V HA 0.464 4.583 4.120 -0.002 0.000 0.286 19 V C -0.041 176.209 176.094 0.259 0.000 1.026 19 V CA -0.573 61.880 62.300 0.254 0.000 0.868 19 V CB 1.522 33.456 31.823 0.185 0.000 0.982 19 V HN 0.798 nan 8.190 nan 0.000 0.443 20 E N 3.703 124.009 120.200 0.177 0.000 2.174 20 E HA 0.668 5.016 4.350 -0.002 0.000 0.282 20 E C -0.527 176.039 176.600 -0.057 0.000 0.992 20 E CA -0.584 55.758 56.400 -0.096 0.000 0.803 20 E CB 1.365 31.087 29.700 0.037 0.000 1.090 20 E HN 0.831 nan 8.360 nan 0.000 0.396 21 A N 4.392 127.170 122.820 -0.070 0.000 2.605 21 A HA 0.606 4.925 4.320 -0.002 0.000 0.293 21 A C 0.493 178.114 177.584 0.062 0.000 1.216 21 A CA 0.078 52.142 52.037 0.046 0.000 0.742 21 A CB 0.653 19.745 19.000 0.153 0.000 1.170 21 A HN 0.952 nan 8.150 nan 0.000 0.443 22 G N 2.138 110.947 108.800 0.015 0.000 2.622 22 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.307 22 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.307 22 G C 0.404 175.278 174.900 -0.043 0.000 1.226 22 G CA 0.800 45.922 45.100 0.038 0.000 0.997 22 G HN 0.624 nan 8.290 nan 0.000 0.551 23 D N 0.870 121.281 120.400 0.017 0.000 2.340 23 D HA 0.304 4.943 4.640 -0.002 0.000 0.220 23 D C 0.521 176.560 176.300 -0.434 0.000 1.039 23 D CA 0.555 54.395 54.000 -0.267 0.000 0.866 23 D CB 0.011 40.560 40.800 -0.418 0.000 0.913 23 D HN 0.183 nan 8.370 nan 0.000 0.523 24 F N -0.250 119.640 119.950 -0.100 0.000 2.492 24 F HA 0.416 4.943 4.527 -0.001 0.000 0.327 24 F C -0.407 175.200 175.800 -0.322 0.000 1.079 24 F CA -1.043 56.933 58.000 -0.039 0.000 0.967 24 F CB 1.391 40.432 39.000 0.068 0.000 1.169 24 F HN -0.267 nan 8.300 nan 0.000 0.472 25 Y N 1.260 121.556 120.300 -0.007 0.000 2.329 25 Y HA 0.416 4.965 4.550 -0.002 0.000 0.328 25 Y C -1.325 174.467 175.900 -0.181 0.000 0.992 25 Y CA -1.082 57.023 58.100 0.007 0.000 1.151 25 Y CB 1.249 39.702 38.460 -0.013 0.000 1.150 25 Y HN 0.409 nan 8.280 nan 0.000 0.450 26 Y N 3.844 124.280 120.300 0.228 0.000 2.342 26 Y HA 0.482 5.032 4.550 -0.001 0.000 0.338 26 Y C -0.386 175.600 175.900 0.142 0.000 0.965 26 Y CA -0.789 57.412 58.100 0.167 0.000 1.159 26 Y CB 0.953 39.481 38.460 0.114 0.000 1.157 26 Y HN 0.438 nan 8.280 nan 0.000 0.486 27 L N 4.196 125.539 121.223 0.200 0.000 2.305 27 L HA 0.225 4.564 4.340 -0.002 0.000 0.281 27 L C 0.642 177.568 176.870 0.093 0.000 1.085 27 L CA -0.161 54.755 54.840 0.128 0.000 0.813 27 L CB 0.474 42.591 42.059 0.097 0.000 1.157 27 L HN 0.702 nan 8.230 nan 0.000 0.436 28 N N 1.888 120.590 118.700 0.002 0.000 2.340 28 N HA -0.050 4.689 4.740 -0.002 0.000 0.236 28 N C -0.636 174.783 175.510 -0.152 0.000 1.296 28 N CA -0.447 52.523 53.050 -0.133 0.000 0.896 28 N CB 0.542 38.800 38.487 -0.382 0.000 1.127 28 N HN 0.438 nan 8.380 nan 0.000 0.442 29 Y N -0.147 120.086 120.300 -0.111 0.000 2.904 29 Y HA 0.111 4.659 4.550 -0.002 0.000 0.336 29 Y C -0.303 175.527 175.900 -0.117 0.000 1.263 29 Y CA -1.063 56.971 58.100 -0.110 0.000 1.547 29 Y CB -0.185 38.207 38.460 -0.113 0.000 1.272 29 Y HN 0.128 nan 8.280 nan 0.000 0.596 30 C N 5.505 124.800 119.300 -0.009 0.000 2.379 30 C HA 0.795 5.254 4.460 -0.002 0.000 0.323 30 C C -0.025 174.955 174.990 -0.017 0.000 1.262 30 C CA -0.746 58.246 59.018 -0.044 0.000 1.581 30 C CB 0.219 27.967 27.740 0.013 0.000 2.221 30 C HN 0.904 nan 8.230 nan 0.000 0.497 31 V N 1.010 120.912 119.914 -0.021 0.000 3.049 31 V HA 1.109 5.228 4.120 -0.002 0.000 0.309 31 V C -0.212 175.861 176.094 -0.036 0.000 1.148 31 V CA -0.089 62.186 62.300 -0.041 0.000 0.990 31 V CB 1.410 33.197 31.823 -0.059 0.000 1.039 31 V HN 1.290 nan 8.190 nan 0.000 0.430 32 G N 0.341 109.115 108.800 -0.042 0.000 2.495 32 G HA2 0.502 4.461 3.960 -0.002 0.000 0.294 32 G HA3 0.502 4.461 3.960 -0.002 0.000 0.294 32 G C -0.824 174.052 174.900 -0.041 0.000 1.397 32 G CA -0.341 44.737 45.100 -0.036 0.000 0.790 32 G HN 1.271 nan 8.290 nan 0.000 0.486 33 N N -1.037 117.644 118.700 -0.032 0.000 2.714 33 N HA -0.155 4.584 4.740 -0.002 0.000 0.252 33 N C 0.667 176.152 175.510 -0.041 0.000 1.014 33 N CA 0.974 54.006 53.050 -0.030 0.000 0.735 33 N CB -1.299 37.173 38.487 -0.025 0.000 0.924 33 N HN 0.874 nan 8.380 nan 0.000 0.540 34 V N -0.605 119.277 119.914 -0.054 0.000 2.625 34 V HA 0.202 4.321 4.120 -0.002 0.000 0.305 34 V C 1.862 177.927 176.094 -0.047 0.000 1.055 34 V CA 1.122 63.377 62.300 -0.076 0.000 1.209 34 V CB 0.325 32.096 31.823 -0.086 0.000 0.877 34 V HN 0.784 nan 8.190 nan 0.000 0.489 35 G N 2.878 111.647 108.800 -0.050 0.000 2.162 35 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 35 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 35 G C 0.157 175.060 174.900 0.005 0.000 0.976 35 G CA 0.601 45.697 45.100 -0.008 0.000 0.655 35 G HN 0.732 nan 8.290 nan 0.000 0.533 36 Q N 0.281 120.076 119.800 -0.007 0.000 2.162 36 Q HA 0.499 4.838 4.340 -0.002 0.000 0.197 36 Q C 0.435 176.437 176.000 0.003 0.000 1.013 36 Q CA -0.318 55.485 55.803 -0.000 0.000 1.040 36 Q CB 0.515 29.248 28.738 -0.007 0.000 1.114 36 Q HN 0.491 nan 8.270 nan 0.000 0.547 37 D N -0.374 120.029 120.400 0.005 0.000 2.384 37 D HA -0.060 4.579 4.640 -0.002 0.000 0.244 37 D C 0.743 177.041 176.300 -0.003 0.000 1.251 37 D CA -0.410 53.596 54.000 0.010 0.000 0.961 37 D CB 0.586 41.394 40.800 0.012 0.000 1.116 37 D HN 0.436 nan 8.370 nan 0.000 0.484 38 I N -0.099 120.477 120.570 0.009 0.000 2.163 38 I HA -0.228 3.940 4.170 -0.002 0.000 0.243 38 I C 2.080 178.147 176.117 -0.083 0.000 1.085 38 I CA 1.812 63.107 61.300 -0.008 0.000 1.347 38 I CB -0.683 37.346 38.000 0.048 0.000 1.044 38 I HN 0.714 nan 8.210 nan 0.000 0.408 39 E N -0.211 119.956 120.200 -0.055 0.000 2.058 39 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 39 E C 2.173 178.725 176.600 -0.080 0.000 0.997 39 E CA 1.860 58.219 56.400 -0.069 0.000 0.801 39 E CB -0.142 29.544 29.700 -0.024 0.000 0.746 39 E HN 0.569 nan 8.360 nan 0.000 0.450 40 S N 0.628 116.298 115.700 -0.050 0.000 2.368 40 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 40 S C 1.925 176.484 174.600 -0.068 0.000 1.030 40 S CA 1.255 59.429 58.200 -0.043 0.000 0.999 40 S CB -0.234 62.952 63.200 -0.023 0.000 0.844 40 S HN 0.350 nan 8.310 nan 0.000 0.459 41 Q N 0.280 120.030 119.800 -0.083 0.000 2.167 41 Q HA 0.021 4.360 4.340 -0.002 0.000 0.202 41 Q C 2.124 178.034 176.000 -0.149 0.000 0.970 41 Q CA 0.960 56.715 55.803 -0.080 0.000 0.855 41 Q CB -0.319 28.395 28.738 -0.041 0.000 0.911 41 Q HN 0.543 nan 8.270 nan 0.000 0.438 42 I N 0.796 121.141 120.570 -0.375 0.000 2.202 42 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 42 I C 1.668 177.482 176.117 -0.505 0.000 1.091 42 I CA 1.184 62.015 61.300 -0.781 0.000 1.368 42 I CB -0.266 37.183 38.000 -0.918 0.000 1.058 42 I HN 0.227 nan 8.210 nan 0.000 0.410 43 N N 0.543 119.124 118.700 -0.197 0.000 2.120 43 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 43 N C 1.963 177.480 175.510 0.011 0.000 1.024 43 N CA 1.235 54.284 53.050 -0.002 0.000 0.852 43 N CB -0.277 38.229 38.487 0.032 0.000 1.003 43 N HN 0.388 nan 8.380 nan 0.000 0.424 44 G N 0.392 109.172 108.800 -0.033 0.000 2.422 44 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 44 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 44 G C 1.530 176.433 174.900 0.005 0.000 1.146 44 G CA 0.860 45.954 45.100 -0.009 0.000 0.769 44 G HN 0.384 nan 8.290 nan 0.000 0.547 45 A N 0.502 123.310 122.820 -0.020 0.000 1.898 45 A HA 0.179 4.498 4.320 -0.002 0.000 0.216 45 A C 2.124 179.772 177.584 0.107 0.000 1.181 45 A CA 1.263 53.308 52.037 0.014 0.000 0.620 45 A CB -0.483 18.547 19.000 0.052 0.000 0.819 45 A HN 0.235 nan 8.150 nan 0.000 0.442 46 F N 1.081 121.109 119.950 0.129 0.000 2.171 46 F HA -0.135 4.391 4.527 -0.002 0.000 0.300 46 F C 2.009 177.819 175.800 0.017 0.000 1.090 46 F CA 1.046 59.099 58.000 0.089 0.000 1.293 46 F CB -0.936 38.123 39.000 0.100 0.000 1.013 46 F HN 0.231 nan 8.300 nan 0.000 0.486 47 D N 0.072 120.582 120.400 0.183 0.000 2.123 47 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 47 D C 1.311 177.644 176.300 0.056 0.000 0.992 47 D CA 0.944 54.994 54.000 0.083 0.000 0.833 47 D CB -0.409 40.421 40.800 0.049 0.000 0.954 47 D HN 0.281 nan 8.370 nan 0.000 0.455 51 R N 2.011 122.496 120.500 -0.026 0.000 2.073 51 R HA -0.032 4.307 4.340 -0.002 0.000 0.234 51 R C 2.110 178.388 176.300 -0.038 0.000 1.134 51 R CA 1.798 57.881 56.100 -0.028 0.000 0.952 51 R CB 0.064 30.357 30.300 -0.012 0.000 0.850 51 R HN -0.009 nan 8.270 nan 0.000 0.433 52 R N 0.204 120.688 120.500 -0.027 0.000 2.081 52 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 52 R C 2.445 178.699 176.300 -0.077 0.000 1.131 52 R CA 1.512 57.596 56.100 -0.027 0.000 0.960 52 R CB -0.389 29.914 30.300 0.005 0.000 0.856 52 R HN 0.257 nan 8.270 nan 0.000 0.436 53 L N 0.216 121.385 121.223 -0.090 0.000 2.083 53 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 53 L C 2.581 179.338 176.870 -0.188 0.000 1.083 53 L CA 1.115 55.860 54.840 -0.158 0.000 0.752 53 L CB -0.514 41.454 42.059 -0.152 0.000 0.899 53 L HN 0.255 nan 8.230 nan 0.000 0.433 54 A N -0.114 122.621 122.820 -0.141 0.000 2.067 54 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 54 A C 2.235 179.732 177.584 -0.145 0.000 1.158 54 A CA 0.963 52.920 52.037 -0.133 0.000 0.661 54 A CB -0.574 18.368 19.000 -0.096 0.000 0.801 54 A HN 0.376 nan 8.150 nan 0.000 0.452 55 L N -0.338 120.789 121.223 -0.160 0.000 2.187 55 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 55 L C 1.776 178.467 176.870 -0.298 0.000 1.100 55 L CA 1.522 56.244 54.840 -0.197 0.000 0.765 55 L CB -0.291 41.646 42.059 -0.203 0.000 0.904 55 L HN 0.465 nan 8.230 nan 0.000 0.437 56 V N -4.409 115.304 119.914 -0.336 0.000 3.176 56 V HA 0.520 4.639 4.120 -0.002 0.000 0.332 56 V C 1.099 177.040 176.094 -0.255 0.000 1.414 56 V CA 0.106 62.209 62.300 -0.328 0.000 1.133 56 V CB -0.165 31.426 31.823 -0.387 0.000 1.088 56 V HN 0.405 nan 8.190 nan 0.000 0.473 57 G N 0.953 109.628 108.800 -0.208 0.000 2.176 57 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.252 57 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.252 57 G C -0.152 174.628 174.900 -0.199 0.000 1.024 57 G CA 0.806 45.804 45.100 -0.171 0.000 0.755 57 G HN 0.579 nan 8.290 nan 0.000 0.507 58 L N -0.260 120.815 121.223 -0.248 0.000 2.331 58 L HA 0.880 5.219 4.340 -0.002 0.000 0.268 58 L C 1.042 177.792 176.870 -0.199 0.000 1.015 58 L CA -0.304 54.383 54.840 -0.255 0.000 0.807 58 L CB 1.976 43.810 42.059 -0.375 0.000 1.293 58 L HN 0.421 nan 8.230 nan 0.000 0.451 59 T N -3.220 111.223 114.554 -0.184 0.000 2.742 59 T HA 0.407 4.755 4.350 -0.002 0.000 0.282 59 T C 0.909 175.495 174.700 -0.190 0.000 1.025 59 T CA -0.852 61.142 62.100 -0.177 0.000 1.020 59 T CB 0.853 69.623 68.868 -0.163 0.000 1.317 59 T HN 0.403 nan 8.240 nan 0.000 0.538 60 L N 0.200 121.265 121.223 -0.265 0.000 2.261 60 L HA -0.072 4.267 4.340 -0.002 0.000 0.216 60 L C 2.012 178.778 176.870 -0.173 0.000 1.114 60 L CA 1.335 55.958 54.840 -0.361 0.000 0.777 60 L CB -0.702 40.817 42.059 -0.900 0.000 0.910 60 L HN 0.694 nan 8.230 nan 0.000 0.440 61 D N 0.166 120.481 120.400 -0.141 0.000 2.265 61 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 61 D C 1.973 178.256 176.300 -0.029 0.000 0.977 61 D CA 1.175 55.136 54.000 -0.065 0.000 0.871 61 D CB 0.158 40.908 40.800 -0.083 0.000 0.925 61 D HN 0.330 nan 8.370 nan 0.000 0.485 62 A N -0.372 122.417 122.820 -0.052 0.000 2.238 62 A HA 0.151 4.470 4.320 -0.002 0.000 0.210 62 A C 0.816 178.414 177.584 0.025 0.000 1.179 62 A CA -0.128 51.888 52.037 -0.035 0.000 0.827 62 A CB 0.399 19.324 19.000 -0.125 0.000 0.856 62 A HN 0.013 nan 8.150 nan 0.000 0.488 63 V N 1.432 121.382 119.914 0.059 0.000 2.508 63 V HA 0.134 4.253 4.120 -0.002 0.000 0.281 63 V C 1.512 177.683 176.094 0.129 0.000 1.041 63 V CA 0.591 62.963 62.300 0.119 0.000 1.016 63 V CB 1.209 33.153 31.823 0.203 0.000 0.984 63 V HN 0.426 nan 8.190 nan 0.000 0.478 64 V N 1.118 121.101 119.914 0.115 0.000 3.523 64 V HA 0.360 4.479 4.120 -0.002 0.000 0.255 64 V C 0.392 176.540 176.094 0.090 0.000 1.226 64 V CA 0.557 62.915 62.300 0.097 0.000 1.092 64 V CB 0.519 32.403 31.823 0.103 0.000 0.817 64 V HN 0.769 nan 8.190 nan 0.000 0.458 68 C N 2.443 121.767 119.300 0.039 0.000 2.322 68 C HA 0.663 5.122 4.460 -0.002 0.000 0.324 68 C C 0.212 175.114 174.990 -0.146 0.000 1.284 68 C CA -0.807 58.150 59.018 -0.102 0.000 1.606 68 C CB 0.019 27.866 27.740 0.178 0.000 2.251 68 C HN 0.402 nan 8.230 nan 0.000 0.502 69 L N 3.311 124.271 121.223 -0.438 0.000 2.287 69 L HA 0.587 4.926 4.340 -0.002 0.000 0.287 69 L C -0.761 175.991 176.870 -0.196 0.000 1.022 69 L CA -0.057 54.686 54.840 -0.162 0.000 0.814 69 L CB 0.628 42.693 42.059 0.011 0.000 1.217 69 L HN 0.565 nan 8.230 nan 0.000 0.420 70 F N 1.596 121.631 119.950 0.142 0.000 2.508 70 F HA 0.442 4.968 4.527 -0.002 0.000 0.325 70 F C 1.241 177.111 175.800 0.116 0.000 1.090 70 F CA -0.722 57.431 58.000 0.255 0.000 0.945 70 F CB 1.878 41.001 39.000 0.204 0.000 1.156 70 F HN 0.417 nan 8.300 nan 0.000 0.463 71 R N 0.425 121.180 120.500 0.424 0.000 2.092 71 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 71 R C -0.324 176.099 176.300 0.206 0.000 1.119 71 R CA 1.403 57.630 56.100 0.212 0.000 0.970 71 R CB 0.039 30.522 30.300 0.305 0.000 0.864 71 R HN 0.640 nan 8.270 nan 0.000 0.440 72 D N -0.157 120.425 120.400 0.302 0.000 2.469 72 D HA 0.018 4.657 4.640 -0.002 0.000 0.251 72 D C 0.272 176.675 176.300 0.171 0.000 1.173 72 D CA -0.244 53.899 54.000 0.239 0.000 0.882 72 D CB 2.056 42.990 40.800 0.223 0.000 1.129 72 D HN -0.093 nan 8.370 nan 0.000 0.549 73 V N 4.511 124.433 119.914 0.013 0.000 2.970 73 V HA -0.059 4.060 4.120 -0.002 0.000 0.260 73 V C 1.007 176.805 176.094 -0.494 0.000 1.100 73 V CA 0.916 62.986 62.300 -0.382 0.000 1.122 73 V CB -0.435 31.203 31.823 -0.308 0.000 0.721 73 V HN 0.590 nan 8.190 nan 0.000 0.483 74 W N -0.072 121.105 121.300 -0.205 0.000 2.848 74 W HA 0.018 4.677 4.660 -0.002 0.000 0.241 74 W C 1.881 178.291 176.519 -0.181 0.000 1.289 74 W CA 0.268 57.513 57.345 -0.167 0.000 1.396 74 W CB -0.401 29.009 29.460 -0.084 0.000 1.138 74 W HN 0.267 nan 8.180 nan 0.000 0.677 75 N N 0.429 119.088 118.700 -0.069 0.000 2.521 75 N HA -0.023 4.716 4.740 -0.002 0.000 0.188 75 N C 1.494 176.889 175.510 -0.191 0.000 1.146 75 N CA 0.635 53.659 53.050 -0.043 0.000 0.893 75 N CB -0.308 38.290 38.487 0.186 0.000 0.975 75 N HN 0.264 nan 8.380 nan 0.000 0.451 76 I N 1.746 122.006 120.570 -0.517 0.000 2.143 76 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 76 I C -0.657 175.419 176.117 -0.068 0.000 1.068 76 I CA 1.679 62.777 61.300 -0.337 0.000 1.326 76 I CB -1.285 36.506 38.000 -0.349 0.000 1.028 76 I HN 0.086 nan 8.210 nan 0.000 0.412 77 P HA -0.084 nan 4.420 nan 0.000 0.218 77 P C 0.790 178.101 177.300 0.019 0.000 1.148 77 P CA 0.932 64.029 63.100 -0.004 0.000 0.822 77 P CB -0.048 31.660 31.700 0.015 0.000 0.784 84 K N 1.719 122.197 120.400 0.129 0.000 2.152 84 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 84 K C 1.434 178.155 176.600 0.201 0.000 1.048 84 K CA 1.653 58.058 56.287 0.196 0.000 0.933 84 K CB -0.043 32.511 32.500 0.089 0.000 0.721 84 K HN 0.399 nan 8.250 nan 0.000 0.447 85 E N 0.035 120.331 120.200 0.159 0.000 2.152 85 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 85 E C 1.942 178.608 176.600 0.111 0.000 0.983 85 E CA 0.597 57.070 56.400 0.122 0.000 0.818 85 E CB 0.268 30.031 29.700 0.105 0.000 0.758 85 E HN 0.148 nan 8.360 nan 0.000 0.467 86 R N -0.679 119.910 120.500 0.149 0.000 2.225 86 R HA 0.096 4.435 4.340 -0.002 0.000 0.194 86 R C 1.135 177.382 176.300 -0.088 0.000 0.957 86 R CA 0.421 56.531 56.100 0.016 0.000 1.042 86 R CB 0.098 30.362 30.300 -0.060 0.000 1.004 86 R HN 0.155 nan 8.270 nan 0.000 0.509 87 F N 1.034 120.960 119.950 -0.040 0.000 2.695 87 F HA 0.244 4.769 4.527 -0.002 0.000 0.303 87 F C 0.668 176.400 175.800 -0.114 0.000 1.091 87 F CA -0.353 57.606 58.000 -0.067 0.000 1.300 87 F CB -0.264 38.752 39.000 0.026 0.000 1.071 87 F HN 0.125 nan 8.300 nan 0.000 0.578 88 N N 0.633 119.367 118.700 0.056 0.000 2.727 88 N HA -0.234 4.505 4.740 -0.002 0.000 0.249 88 N C 1.077 176.520 175.510 -0.113 0.000 1.048 88 N CA 0.302 53.335 53.050 -0.027 0.000 0.714 88 N CB -0.948 37.502 38.487 -0.062 0.000 0.959 88 N HN 0.639 nan 8.380 nan 0.000 0.544 89 G N -0.344 108.338 108.800 -0.196 0.000 2.168 89 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.263 89 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.263 89 G C -0.031 174.422 174.900 -0.745 0.000 0.977 89 G CA 0.776 45.629 45.100 -0.410 0.000 0.659 89 G HN 0.603 nan 8.290 nan 0.000 0.533 90 R N -0.558 119.499 120.500 -0.739 0.000 2.483 90 R HA 0.574 4.913 4.340 -0.002 0.000 0.303 90 R C -1.277 174.783 176.300 -0.401 0.000 0.987 90 R CA -0.672 55.121 56.100 -0.511 0.000 0.881 90 R CB 1.231 31.417 30.300 -0.189 0.000 1.177 90 R HN 0.186 nan 8.270 nan 0.000 0.451 91 Y N 2.045 122.349 120.300 0.006 0.000 2.468 91 Y HA 0.472 5.021 4.550 -0.002 0.000 0.342 91 Y C -1.711 174.139 175.900 -0.083 0.000 1.021 91 Y CA -2.855 55.175 58.100 -0.117 0.000 1.079 91 Y CB 0.669 39.036 38.460 -0.155 0.000 1.226 91 Y HN 0.449 nan 8.280 nan 0.000 0.460 92 P HA 0.428 nan 4.420 nan 0.000 0.276 92 P C -0.845 176.472 177.300 0.027 0.000 1.261 92 P CA -0.628 62.495 63.100 0.039 0.000 0.800 92 P CB 0.788 32.509 31.700 0.036 0.000 1.066 93 A N 1.438 124.281 122.820 0.038 0.000 2.445 93 A HA 0.470 4.789 4.320 -0.002 0.000 0.242 93 A C 0.603 178.206 177.584 0.032 0.000 1.075 93 A CA 0.069 52.124 52.037 0.031 0.000 0.777 93 A CB -0.225 18.796 19.000 0.036 0.000 1.013 93 A HN 0.779 nan 8.150 nan 0.000 0.493 94 R N 0.479 120.995 120.500 0.028 0.000 2.716 94 R HA 0.688 5.026 4.340 -0.002 0.000 0.271 94 R C -1.368 174.959 176.300 0.045 0.000 1.028 94 R CA -0.893 55.234 56.100 0.045 0.000 0.883 94 R CB 1.300 31.627 30.300 0.046 0.000 1.250 94 R HN 0.779 nan 8.270 nan 0.000 0.465 95 K N 0.675 121.114 120.400 0.064 0.000 2.482 95 K HA 0.630 4.949 4.320 -0.002 0.000 0.257 95 K C -1.378 175.284 176.600 0.104 0.000 0.969 95 K CA -1.009 55.313 56.287 0.059 0.000 0.842 95 K CB 2.463 34.986 32.500 0.039 0.000 1.359 95 K HN 0.485 nan 8.250 nan 0.000 0.441 96 S N 1.416 117.181 115.700 0.108 0.000 2.521 96 S HA 0.609 5.078 4.470 -0.002 0.000 0.295 96 S C -0.837 173.839 174.600 0.126 0.000 1.098 96 S CA -0.923 57.400 58.200 0.206 0.000 0.999 96 S CB 0.915 64.268 63.200 0.254 0.000 1.034 96 S HN 0.668 nan 8.310 nan 0.000 0.483 97 I N 1.235 121.907 120.570 0.170 0.000 2.769 97 I HA 0.533 4.702 4.170 -0.002 0.000 0.298 97 I C -1.062 175.127 176.117 0.119 0.000 1.128 97 I CA -0.786 60.564 61.300 0.084 0.000 1.031 97 I CB 2.062 40.078 38.000 0.026 0.000 1.235 97 I HN 0.633 nan 8.210 nan 0.000 0.423 98 Q N 4.319 124.143 119.800 0.040 0.000 2.267 98 Q HA 0.467 4.806 4.340 -0.002 0.000 0.255 98 Q C -1.009 174.943 176.000 -0.079 0.000 0.923 98 Q CA -0.100 55.718 55.803 0.025 0.000 0.925 98 Q CB 1.274 30.014 28.738 0.003 0.000 1.195 98 Q HN 0.820 nan 8.270 nan 0.000 0.417 99 T N 2.566 116.995 114.554 -0.209 0.000 2.923 99 T HA 0.244 4.593 4.350 -0.002 0.000 0.311 99 T C -1.198 173.165 174.700 -0.560 0.000 1.183 99 T CA -0.813 61.080 62.100 -0.345 0.000 1.020 99 T CB 1.234 69.882 68.868 -0.366 0.000 1.165 99 T HN 0.611 nan 8.240 nan 0.000 0.482 100 E N 1.919 121.889 120.200 -0.384 0.000 2.408 100 E HA 0.348 4.697 4.350 -0.002 0.000 0.259 100 E C -0.732 175.549 176.600 -0.532 0.000 1.110 100 E CA 0.260 56.443 56.400 -0.361 0.000 0.929 100 E CB 0.352 29.965 29.700 -0.145 0.000 0.971 100 E HN 0.457 nan 8.360 nan 0.000 0.438 101 F N -0.938 119.000 119.950 -0.019 0.000 2.579 101 F HA 0.403 4.929 4.527 -0.002 0.000 0.324 101 F C 0.710 176.476 175.800 -0.057 0.000 1.058 101 F CA -1.127 56.849 58.000 -0.040 0.000 0.944 101 F CB 1.223 40.220 39.000 -0.004 0.000 1.245 101 F HN 0.416 nan 8.300 nan 0.000 0.477 102 A N 1.472 124.340 122.820 0.079 0.000 3.033 102 A HA 0.285 4.604 4.320 -0.002 0.000 0.250 102 A C -0.591 176.748 177.584 -0.408 0.000 1.633 102 A CA 0.308 52.265 52.037 -0.134 0.000 1.290 102 A CB -1.395 17.489 19.000 -0.194 0.000 1.048 102 A HN 0.645 nan 8.150 nan 0.000 0.648 103 H N -0.275 118.841 119.070 0.076 0.000 3.086 103 H HA 0.175 4.730 4.556 -0.001 0.000 0.353 103 H C -0.555 174.774 175.328 0.002 0.000 1.134 103 H CA -0.699 55.351 56.048 0.004 0.000 1.248 103 H CB 1.027 30.736 29.762 -0.089 0.000 1.878 103 H HN 0.782 nan 8.280 nan 0.000 0.527 104 H N 0.441 119.620 119.070 0.180 0.000 2.998 104 H HA 0.323 4.878 4.556 -0.002 0.000 0.353 104 H C 0.753 176.165 175.328 0.139 0.000 1.099 104 H CA 0.416 56.540 56.048 0.126 0.000 1.393 104 H CB 0.631 30.447 29.762 0.089 0.000 1.343 104 H HN 0.690 nan 8.280 nan 0.000 0.609 105 G N 0.716 109.651 108.800 0.226 0.000 2.714 105 G HA2 0.513 4.472 3.960 -0.002 0.000 0.197 105 G HA3 0.513 4.472 3.960 -0.002 0.000 0.197 105 G C 0.505 175.562 174.900 0.263 0.000 1.449 105 G CA -0.522 44.692 45.100 0.190 0.000 1.065 105 G HN 1.243 nan 8.290 nan 0.000 0.575 106 G N -0.592 108.313 108.800 0.175 0.000 2.562 106 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.250 106 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.250 106 G C -2.486 172.504 174.900 0.149 0.000 1.269 106 G CA -0.125 45.062 45.100 0.145 0.000 0.919 106 G HN 0.775 nan 8.290 nan 0.000 0.574 107 P HA 0.395 nan 4.420 nan 0.000 0.260 107 P C 0.170 177.568 177.300 0.164 0.000 1.185 107 P CA 0.948 64.109 63.100 0.102 0.000 0.763 107 P CB 0.258 31.994 31.700 0.059 0.000 0.776 108 Q N -0.040 119.837 119.800 0.128 0.000 2.468 108 Q HA -0.185 4.154 4.340 -0.002 0.000 0.256 108 Q C 0.820 176.901 176.000 0.136 0.000 0.984 108 Q CA 1.381 57.263 55.803 0.132 0.000 1.110 108 Q CB -2.246 26.579 28.738 0.146 0.000 1.527 108 Q HN 0.703 nan 8.270 nan 0.000 0.535 109 G N -0.472 108.390 108.800 0.102 0.000 2.580 109 G HA2 0.503 4.462 3.960 -0.002 0.000 0.278 109 G HA3 0.503 4.462 3.960 -0.002 0.000 0.278 109 G C -0.684 174.157 174.900 -0.097 0.000 1.212 109 G CA -0.644 44.405 45.100 -0.085 0.000 0.939 109 G HN 0.200 nan 8.290 nan 0.000 0.513 110 L N 0.051 121.181 121.223 -0.155 0.000 2.331 110 L HA 0.448 4.787 4.340 -0.002 0.000 0.278 110 L C 0.462 177.306 176.870 -0.042 0.000 1.106 110 L CA 0.075 54.806 54.840 -0.182 0.000 0.824 110 L CB 0.822 42.686 42.059 -0.326 0.000 1.142 110 L HN 0.463 nan 8.230 nan 0.000 0.443 111 L N 5.151 126.358 121.223 -0.027 0.000 2.749 111 L HA 0.389 4.728 4.340 -0.002 0.000 0.242 111 L C -0.527 176.511 176.870 0.281 0.000 1.103 111 L CA -0.110 54.841 54.840 0.185 0.000 0.906 111 L CB 0.296 42.450 42.059 0.158 0.000 1.228 111 L HN 0.566 nan 8.230 nan 0.000 0.517 112 F N 0.506 120.318 119.950 -0.229 0.000 2.654 112 F HA 0.471 4.997 4.527 -0.001 0.000 0.314 112 F C -1.450 174.110 175.800 -0.399 0.000 1.116 112 F CA -0.444 57.390 58.000 -0.277 0.000 1.017 112 F CB 1.429 40.244 39.000 -0.309 0.000 1.285 112 F HN -0.194 nan 8.300 nan 0.000 0.448 113 Q N 3.603 122.797 119.800 -1.008 0.000 2.456 113 Q HA 0.815 5.154 4.340 -0.002 0.000 0.283 113 Q C -1.909 173.459 176.000 -1.053 0.000 1.084 113 Q CA -1.310 54.029 55.803 -0.772 0.000 0.801 113 Q CB 3.428 31.938 28.738 -0.380 0.000 1.434 113 Q HN 0.589 nan 8.270 nan 0.000 0.419 114 V N 1.101 120.693 119.914 -0.537 0.000 3.049 114 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 114 V C -1.882 174.193 176.094 -0.033 0.000 1.148 114 V CA -0.357 61.765 62.300 -0.297 0.000 0.990 114 V CB 2.273 34.023 31.823 -0.122 0.000 1.039 114 V HN 0.992 nan 8.190 nan 0.000 0.430 115 D N 2.973 123.394 120.400 0.036 0.000 2.732 115 D HA 0.900 5.538 4.640 -0.002 0.000 0.292 115 D C -0.199 176.173 176.300 0.121 0.000 1.135 115 D CA 0.047 54.099 54.000 0.088 0.000 1.071 115 D CB 1.745 42.603 40.800 0.097 0.000 1.457 115 D HN 1.205 nan 8.370 nan 0.000 0.547 116 G N -1.648 107.228 108.800 0.127 0.000 2.340 116 G HA2 0.495 4.454 3.960 -0.002 0.000 0.299 116 G HA3 0.495 4.454 3.960 -0.002 0.000 0.299 116 G C -1.972 172.986 174.900 0.096 0.000 1.291 116 G CA -0.350 44.825 45.100 0.126 0.000 0.841 116 G HN 0.639 nan 8.290 nan 0.000 0.500 117 V N -0.088 119.863 119.914 0.062 0.000 2.709 117 V HA 0.870 4.989 4.120 -0.002 0.000 0.308 117 V C 0.352 176.478 176.094 0.053 0.000 1.062 117 V CA -0.053 62.223 62.300 -0.041 0.000 0.901 117 V CB 1.175 32.958 31.823 -0.067 0.000 1.003 117 V HN 1.728 nan 8.190 nan 0.000 0.425 118 A N 3.362 126.222 122.820 0.066 0.000 2.435 118 A HA 0.961 5.280 4.320 -0.002 0.000 0.296 118 A C -1.870 175.819 177.584 0.175 0.000 1.147 118 A CA -0.662 51.435 52.037 0.101 0.000 0.775 118 A CB 1.958 20.967 19.000 0.016 0.000 1.340 118 A HN 1.063 nan 8.150 nan 0.000 0.427 119 Y N 0.097 120.349 120.300 -0.081 0.000 2.470 119 Y HA 0.638 5.187 4.550 -0.002 0.000 0.341 119 Y C -0.531 175.269 175.900 -0.166 0.000 1.021 119 Y CA -0.272 57.677 58.100 -0.252 0.000 1.025 119 Y CB 2.120 40.337 38.460 -0.405 0.000 1.266 119 Y HN 0.877 nan 8.280 nan 0.000 0.448 120 S N 6.185 121.439 115.700 -0.742 0.000 2.603 120 S HA 0.375 4.844 4.470 -0.002 0.000 0.274 120 S C -1.319 172.853 174.600 -0.714 0.000 1.168 120 S CA -0.908 56.943 58.200 -0.582 0.000 0.963 120 S CB 0.910 63.925 63.200 -0.308 0.000 1.078 120 S HN 0.809 nan 8.310 nan 0.000 0.477 121 K N 0.000 120.030 120.400 -0.617 0.000 2.780 121 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 121 K CA 0.000 56.051 56.287 -0.392 0.000 0.838 121 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543