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 1u6g_1_B DATA FIRST_RESID 19 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNCAIcRNH IMDLCIECQA NQASATSEEC DATA SEQUENCE TVAWGVCNHA FHFHcISRWL KTRQVCPLDN REWEFQKY 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.522 176.600 -0.130 0.000 0.988 19 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 19 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 20 K N 0.915 121.193 120.400 -0.203 0.000 3.241 20 K HA -0.118 4.202 4.320 0.000 0.000 0.268 20 K C -0.940 175.434 176.600 -0.376 0.000 1.180 20 K CA 0.307 56.418 56.287 -0.293 0.000 0.801 20 K CB -0.748 31.654 32.500 -0.163 0.000 1.304 20 K HN 0.447 nan 8.250 nan 0.000 0.496 21 R N 1.205 121.419 120.500 -0.478 0.000 2.575 21 R HA 0.506 4.847 4.340 0.000 0.000 0.293 21 R C -1.336 174.692 176.300 -0.454 0.000 0.983 21 R CA -0.534 55.349 56.100 -0.362 0.000 0.887 21 R CB 0.953 31.150 30.300 -0.172 0.000 1.184 21 R HN 0.083 nan 8.270 nan 0.000 0.445 22 F N 2.050 121.988 119.950 -0.020 0.000 2.482 22 F HA 0.388 4.915 4.527 0.000 0.000 0.331 22 F C 0.406 176.189 175.800 -0.028 0.000 1.115 22 F CA -0.710 57.277 58.000 -0.022 0.000 0.955 22 F CB 2.197 41.182 39.000 -0.025 0.000 1.136 22 F HN 0.249 nan 8.300 nan 0.000 0.452 23 E N 2.323 122.630 120.200 0.178 0.000 2.171 23 E HA 0.404 4.754 4.350 0.000 0.000 0.271 23 E C -1.166 175.467 176.600 0.056 0.000 0.916 23 E CA -0.888 55.561 56.400 0.082 0.000 0.774 23 E CB 2.721 32.451 29.700 0.051 0.000 1.128 23 E HN 0.262 nan 8.360 nan 0.000 0.403 24 V N 4.184 124.107 119.914 0.015 0.000 2.427 24 V HA 0.020 4.140 4.120 0.000 0.000 0.268 24 V C 0.994 177.095 176.094 0.013 0.000 1.046 24 V CA 0.110 62.404 62.300 -0.011 0.000 0.970 24 V CB 0.970 32.752 31.823 -0.070 0.000 1.001 24 V HN 0.620 nan 8.190 nan 0.000 0.476 25 K N 4.272 124.689 120.400 0.029 0.000 2.244 25 K HA 0.236 4.556 4.320 0.000 0.000 0.200 25 K C 0.440 177.073 176.600 0.055 0.000 1.052 25 K CA 1.216 57.525 56.287 0.037 0.000 0.980 25 K CB 0.334 32.855 32.500 0.036 0.000 0.838 25 K HN 0.674 nan 8.250 nan 0.000 0.481 26 K N -1.780 118.667 120.400 0.077 0.000 2.509 26 K HA 0.340 4.661 4.320 0.000 0.000 0.266 26 K C -1.741 174.994 176.600 0.225 0.000 0.987 26 K CA -0.900 55.459 56.287 0.120 0.000 0.868 26 K CB 2.011 34.563 32.500 0.086 0.000 1.421 26 K HN -0.064 nan 8.250 nan 0.000 0.444 27 W N 2.103 123.399 121.300 -0.008 0.000 3.268 27 W HA 0.284 4.944 4.660 0.001 0.000 0.330 27 W C -1.712 174.800 176.519 -0.011 0.000 1.074 27 W CA -0.488 56.851 57.345 -0.010 0.000 1.263 27 W CB 0.843 30.298 29.460 -0.008 0.000 1.250 27 W HN 0.504 nan 8.180 nan 0.000 0.425 28 N N 4.639 123.274 118.700 -0.109 0.000 2.589 28 N HA 0.577 5.317 4.740 0.000 0.000 0.232 28 N C -0.004 175.217 175.510 -0.481 0.000 1.015 28 N CA -0.266 52.642 53.050 -0.238 0.000 0.931 28 N CB 1.190 39.613 38.487 -0.107 0.000 1.150 28 N HN 0.366 nan 8.380 nan 0.000 0.512 29 A N 1.913 124.295 122.820 -0.730 0.000 2.242 29 A HA 0.733 5.054 4.320 0.000 0.000 0.304 29 A C -0.118 177.223 177.584 -0.405 0.000 1.100 29 A CA -0.555 51.005 52.037 -0.794 0.000 0.860 29 A CB 1.078 19.335 19.000 -1.238 0.000 1.168 29 A HN 0.414 nan 8.150 nan 0.000 0.503 30 V N -2.006 117.725 119.914 -0.304 0.000 2.817 30 V HA 0.833 4.953 4.120 0.000 0.000 0.303 30 V C -0.618 175.389 176.094 -0.145 0.000 1.151 30 V CA 0.235 62.422 62.300 -0.189 0.000 0.929 30 V CB 1.123 32.859 31.823 -0.144 0.000 1.030 30 V HN 2.172 nan 8.190 nan 0.000 0.427 31 A N 5.675 128.429 122.820 -0.111 0.000 2.515 31 A HA 0.958 5.278 4.320 0.000 0.000 0.296 31 A C -1.234 176.313 177.584 -0.062 0.000 1.094 31 A CA -0.910 51.082 52.037 -0.075 0.000 0.718 31 A CB 1.896 20.863 19.000 -0.054 0.000 1.307 31 A HN 1.215 nan 8.150 nan 0.000 0.408 32 L N 1.652 122.833 121.223 -0.070 0.000 2.344 32 L HA 0.630 4.970 4.340 0.000 0.000 0.272 32 L C -0.280 176.564 176.870 -0.042 0.000 1.035 32 L CA -0.641 54.123 54.840 -0.126 0.000 0.807 32 L CB 1.282 43.222 42.059 -0.199 0.000 1.237 32 L HN 0.867 nan 8.230 nan 0.000 0.442 33 W N 1.443 122.631 121.300 -0.186 0.000 2.666 33 W HA 0.882 5.542 4.660 0.000 0.000 0.334 33 W C -1.363 175.020 176.519 -0.227 0.000 1.051 33 W CA -1.092 56.135 57.345 -0.197 0.000 1.224 33 W CB 1.523 30.837 29.460 -0.242 0.000 1.405 33 W HN 0.578 nan 8.180 nan 0.000 0.513 34 A N 2.546 125.452 122.820 0.144 0.000 2.515 34 A HA 0.686 5.006 4.320 0.000 0.000 0.296 34 A C -1.884 175.850 177.584 0.249 0.000 1.094 34 A CA -1.031 51.018 52.037 0.020 0.000 0.718 34 A CB 0.814 19.878 19.000 0.107 0.000 1.307 34 A HN 0.732 nan 8.150 nan 0.000 0.408 35 W N 1.301 122.789 121.300 0.315 0.000 2.210 35 W HA 0.261 4.921 4.660 0.000 0.000 0.330 35 W C 0.573 177.187 176.519 0.157 0.000 1.334 35 W CA 0.288 57.784 57.345 0.252 0.000 1.227 35 W CB 0.755 30.322 29.460 0.178 0.000 1.178 35 W HN 0.810 nan 8.180 nan 0.000 0.560 36 D N 3.245 123.868 120.400 0.371 0.000 2.370 36 D HA -0.083 4.557 4.640 0.000 0.000 0.230 36 D C 1.133 177.532 176.300 0.164 0.000 1.143 36 D CA 0.014 54.141 54.000 0.210 0.000 0.834 36 D CB -0.605 40.285 40.800 0.150 0.000 0.944 36 D HN 0.547 nan 8.370 nan 0.000 0.504 37 I N 0.331 121.018 120.570 0.196 0.000 3.241 37 I HA -0.092 4.079 4.170 0.000 0.000 0.280 37 I C 0.258 176.409 176.117 0.057 0.000 1.320 37 I CA 0.291 61.656 61.300 0.109 0.000 1.413 37 I CB 0.036 38.091 38.000 0.091 0.000 1.060 37 I HN 0.111 nan 8.210 nan 0.000 0.500 38 V N -2.948 116.999 119.914 0.055 0.000 3.087 38 V HA 0.543 4.663 4.120 0.000 0.000 0.312 38 V C -0.874 175.220 176.094 -0.001 0.000 1.482 38 V CA -0.692 61.611 62.300 0.004 0.000 1.015 38 V CB 1.982 33.782 31.823 -0.039 0.000 1.055 38 V HN -0.373 nan 8.190 nan 0.000 0.478 39 V N 1.139 121.024 119.914 -0.049 0.000 2.555 39 V HA 0.421 4.541 4.120 0.000 0.000 0.283 39 V C -0.791 175.210 176.094 -0.155 0.000 1.020 39 V CA -0.037 62.227 62.300 -0.060 0.000 0.883 39 V CB 0.491 32.290 31.823 -0.039 0.000 1.030 39 V HN 1.109 nan 8.190 nan 0.000 0.448 40 D N 2.411 122.721 120.400 -0.150 0.000 2.720 40 D HA -0.210 4.430 4.640 0.000 0.000 0.229 40 D C 0.151 176.169 176.300 -0.469 0.000 1.198 40 D CA 1.067 54.918 54.000 -0.249 0.000 0.639 40 D CB -0.618 40.055 40.800 -0.211 0.000 1.003 40 D HN 0.576 nan 8.370 nan 0.000 0.411 41 N N 0.161 118.672 118.700 -0.314 0.000 2.225 41 N HA 0.409 5.149 4.740 0.000 0.000 0.298 41 N C -1.170 174.193 175.510 -0.246 0.000 1.076 41 N CA -0.820 52.065 53.050 -0.274 0.000 0.792 41 N CB 1.899 40.283 38.487 -0.172 0.000 1.498 41 N HN 0.222 nan 8.380 nan 0.000 0.474 42 C N 3.317 122.477 119.300 -0.234 0.000 2.325 42 C HA 0.709 5.170 4.460 0.000 0.000 0.347 42 C C 1.466 176.426 174.990 -0.050 0.000 1.263 42 C CA -0.292 58.588 59.018 -0.230 0.000 1.806 42 C CB -1.206 26.282 27.740 -0.419 0.000 2.405 42 C HN 0.675 nan 8.230 nan 0.000 0.537 43 A N 5.306 128.130 122.820 0.007 0.000 2.327 43 A HA 0.253 4.573 4.320 0.000 0.000 0.228 43 A C 1.312 178.906 177.584 0.018 0.000 1.275 43 A CA 0.291 52.340 52.037 0.020 0.000 0.875 43 A CB -0.370 18.624 19.000 -0.010 0.000 0.925 43 A HN 0.936 nan 8.150 nan 0.000 0.493 44 I N -0.562 120.026 120.570 0.030 0.000 2.681 44 I HA -0.015 4.155 4.170 0.000 0.000 0.247 44 I C 0.712 176.842 176.117 0.023 0.000 1.091 44 I CA 0.347 61.616 61.300 -0.051 0.000 1.442 44 I CB 0.149 38.066 38.000 -0.138 0.000 1.219 44 I HN 0.475 nan 8.210 nan 0.000 0.451 45 c N 0.878 119.523 118.600 0.075 0.000 2.330 45 c HA 0.468 5.039 4.570 0.000 0.000 0.344 45 c C 0.870 175.014 174.090 0.090 0.000 1.273 45 c CA -0.912 55.473 56.329 0.093 0.000 1.879 45 c CB 0.352 42.948 42.510 0.143 0.000 2.376 45 c HN 0.336 nan 8.230 nan 0.000 0.534 46 R N 2.219 122.758 120.500 0.066 0.000 4.031 46 R HA 0.135 4.476 4.340 0.000 0.000 0.269 46 R C 0.096 176.443 176.300 0.079 0.000 1.668 46 R CA -0.053 56.081 56.100 0.056 0.000 1.432 46 R CB -0.493 29.825 30.300 0.030 0.000 1.374 46 R HN 0.755 nan 8.270 nan 0.000 0.681 47 N N 0.107 118.890 118.700 0.137 0.000 2.223 47 N HA 0.064 4.804 4.740 0.000 0.000 0.258 47 N C -0.429 175.230 175.510 0.247 0.000 1.251 47 N CA 0.216 53.379 53.050 0.188 0.000 0.894 47 N CB 0.318 38.925 38.487 0.200 0.000 1.204 47 N HN 0.131 nan 8.380 nan 0.000 0.398 48 H N 0.377 119.571 119.070 0.208 0.000 3.181 48 H HA 0.185 4.741 4.556 0.000 0.000 0.331 48 H C 0.216 175.626 175.328 0.137 0.000 0.988 48 H CA -0.705 55.407 56.048 0.105 0.000 1.449 48 H CB 0.474 30.289 29.762 0.088 0.000 1.749 48 H HN 0.436 nan 8.280 nan 0.000 0.501 49 I N 2.115 122.712 120.570 0.044 0.000 2.358 49 I HA -0.289 3.882 4.170 0.000 0.000 0.257 49 I C 1.747 178.041 176.117 0.295 0.000 1.123 49 I CA 1.390 62.642 61.300 -0.081 0.000 1.393 49 I CB -0.789 37.096 38.000 -0.192 0.000 1.073 49 I HN 0.452 nan 8.210 nan 0.000 0.437 50 M N -0.135 119.774 119.600 0.515 0.000 2.541 50 M HA 0.156 4.636 4.480 0.000 0.000 0.252 50 M C -0.004 176.346 176.300 0.084 0.000 1.125 50 M CA 0.471 55.908 55.300 0.229 0.000 1.091 50 M CB -0.617 32.092 32.600 0.181 0.000 1.420 50 M HN 0.245 nan 8.290 nan 0.000 0.486 51 D N 0.683 121.155 120.400 0.121 0.000 2.326 51 D HA 0.498 5.138 4.640 0.000 0.000 0.248 51 D C -0.331 176.017 176.300 0.080 0.000 1.001 51 D CA -0.557 53.469 54.000 0.044 0.000 0.961 51 D CB 1.654 42.447 40.800 -0.011 0.000 1.183 51 D HN -0.101 nan 8.370 nan 0.000 0.502 52 L N 0.785 121.993 121.223 -0.026 0.000 2.483 52 L HA 0.108 4.448 4.340 0.000 0.000 0.275 52 L C 1.046 177.691 176.870 -0.374 0.000 1.220 52 L CA -0.660 54.097 54.840 -0.139 0.000 0.833 52 L CB -0.663 41.362 42.059 -0.055 0.000 1.102 52 L HN 0.494 nan 8.230 nan 0.000 0.490 53 C N 1.020 119.926 119.300 -0.658 0.000 2.746 53 C HA 0.065 4.525 4.460 0.000 0.000 0.403 53 C C 2.071 176.944 174.990 -0.196 0.000 1.270 53 C CA -0.644 57.976 59.018 -0.663 0.000 1.978 53 C CB -0.573 27.001 27.740 -0.276 0.000 2.724 53 C HN 0.890 nan 8.230 nan 0.000 0.678 54 I N 1.345 121.874 120.570 -0.068 0.000 2.399 54 I HA -0.139 4.032 4.170 0.000 0.000 0.254 54 I C 2.248 178.346 176.117 -0.032 0.000 1.146 54 I CA 1.679 62.967 61.300 -0.019 0.000 1.412 54 I CB -0.517 37.494 38.000 0.019 0.000 1.076 54 I HN 0.752 nan 8.210 nan 0.000 0.432 55 E N 0.027 120.201 120.200 -0.044 0.000 2.001 55 E HA -0.191 4.159 4.350 0.000 0.000 0.193 55 E C 2.370 178.934 176.600 -0.061 0.000 0.994 55 E CA 1.803 58.169 56.400 -0.058 0.000 0.815 55 E CB -1.003 28.644 29.700 -0.088 0.000 0.770 55 E HN 0.494 nan 8.360 nan 0.000 0.453 56 C N 1.331 120.592 119.300 -0.065 0.000 2.398 56 C HA -0.154 4.306 4.460 0.000 0.000 0.282 56 C C 2.740 177.711 174.990 -0.031 0.000 1.275 56 C CA 0.795 59.787 59.018 -0.044 0.000 1.797 56 C CB -1.008 26.735 27.740 0.004 0.000 1.991 56 C HN 0.480 nan 8.230 nan 0.000 0.505 57 Q N 0.246 120.024 119.800 -0.035 0.000 2.119 57 Q HA -0.121 4.220 4.340 0.000 0.000 0.201 57 Q C 2.362 178.350 176.000 -0.019 0.000 0.972 57 Q CA 1.711 57.499 55.803 -0.025 0.000 0.847 57 Q CB -0.128 28.596 28.738 -0.023 0.000 0.903 57 Q HN 0.744 nan 8.270 nan 0.000 0.433 58 A N 0.480 123.286 122.820 -0.023 0.000 1.911 58 A HA 0.018 4.339 4.320 0.000 0.000 0.212 58 A C 0.852 178.423 177.584 -0.022 0.000 1.189 58 A CA 0.039 52.064 52.037 -0.019 0.000 0.639 58 A CB -0.130 18.858 19.000 -0.020 0.000 0.839 58 A HN 0.282 nan 8.150 nan 0.000 0.449 59 N N 0.903 119.585 118.700 -0.031 0.000 2.381 59 N HA 0.142 4.882 4.740 0.000 0.000 0.241 59 N C 0.129 175.624 175.510 -0.025 0.000 1.279 59 N CA 0.064 53.094 53.050 -0.033 0.000 0.896 59 N CB 0.218 38.675 38.487 -0.049 0.000 1.118 59 N HN 0.384 nan 8.380 nan 0.000 0.438 60 Q N 0.562 120.348 119.800 -0.023 0.000 2.392 60 Q HA 0.316 4.657 4.340 0.000 0.000 0.262 60 Q C -0.657 175.334 176.000 -0.015 0.000 1.003 60 Q CA -0.288 55.506 55.803 -0.016 0.000 0.888 60 Q CB 0.488 29.217 28.738 -0.015 0.000 1.260 60 Q HN 0.626 nan 8.270 nan 0.000 0.435 61 A N 3.058 125.873 122.820 -0.009 0.000 2.565 61 A HA 0.442 4.762 4.320 0.000 0.000 0.237 61 A C -0.243 177.338 177.584 -0.005 0.000 1.053 61 A CA 0.731 52.765 52.037 -0.004 0.000 0.755 61 A CB -0.401 18.599 19.000 -0.001 0.000 0.980 61 A HN 0.927 nan 8.150 nan 0.000 0.506 62 S N 0.390 116.089 115.700 -0.002 0.000 2.757 62 S HA 0.671 5.141 4.470 0.000 0.000 0.285 62 S C 0.933 175.538 174.600 0.008 0.000 1.196 62 S CA -0.060 58.138 58.200 -0.002 0.000 0.856 62 S CB 0.751 63.943 63.200 -0.014 0.000 1.212 62 S HN 1.877 nan 8.310 nan 0.000 0.516 63 A N 0.916 123.741 122.820 0.008 0.000 1.948 63 A HA 0.000 4.321 4.320 0.000 0.000 0.220 63 A C 1.990 179.597 177.584 0.038 0.000 1.177 63 A CA 2.661 54.709 52.037 0.019 0.000 0.636 63 A CB -1.868 17.140 19.000 0.014 0.000 0.815 63 A HN 0.855 nan 8.150 nan 0.000 0.449 64 T N -0.468 114.104 114.554 0.029 0.000 2.643 64 T HA -0.137 4.213 4.350 0.000 0.000 0.256 64 T C 2.280 177.045 174.700 0.110 0.000 1.061 64 T CA 1.990 64.124 62.100 0.058 0.000 1.163 64 T CB -0.712 68.117 68.868 -0.065 0.000 0.865 64 T HN 0.733 nan 8.240 nan 0.000 0.407 65 S N 2.370 118.101 115.700 0.051 0.000 2.429 65 S HA -0.273 4.197 4.470 0.000 0.000 0.251 65 S C 0.940 175.589 174.600 0.081 0.000 1.104 65 S CA 1.762 59.999 58.200 0.061 0.000 1.130 65 S CB -0.849 62.363 63.200 0.021 0.000 1.000 65 S HN 0.721 nan 8.310 nan 0.000 0.449 66 E N 1.254 121.492 120.200 0.062 0.000 2.110 66 E HA 0.288 4.638 4.350 0.000 0.000 0.300 66 E C 0.542 177.179 176.600 0.063 0.000 1.278 66 E CA 0.286 56.717 56.400 0.051 0.000 1.365 66 E CB -0.072 29.647 29.700 0.032 0.000 1.283 66 E HN 0.862 nan 8.360 nan 0.000 0.490 67 E N 0.079 120.332 120.200 0.088 0.000 1.669 67 E HA -0.054 4.297 4.350 0.000 0.000 0.205 67 E C -0.139 176.489 176.600 0.047 0.000 0.997 67 E CA -0.237 56.207 56.400 0.073 0.000 1.175 67 E CB -0.305 29.478 29.700 0.139 0.000 4.216 67 E HN 0.313 nan 8.360 nan 0.000 0.831 68 C N 3.052 122.416 119.300 0.106 0.000 2.437 68 C HA 0.350 4.810 4.460 0.000 0.000 0.399 68 C C 0.627 175.627 174.990 0.015 0.000 1.478 68 C CA 1.519 60.542 59.018 0.008 0.000 1.538 68 C CB -1.234 26.575 27.740 0.115 0.000 2.506 68 C HN 0.576 nan 8.230 nan 0.000 0.603 69 T N 2.914 117.488 114.554 0.033 0.000 2.653 69 T HA 0.466 4.816 4.350 0.000 0.000 0.306 69 T C -0.717 174.112 174.700 0.214 0.000 1.426 69 T CA -0.807 61.365 62.100 0.120 0.000 1.008 69 T CB 0.267 69.180 68.868 0.073 0.000 1.692 69 T HN 0.452 nan 8.240 nan 0.000 0.483 70 V N 0.586 120.623 119.914 0.204 0.000 2.863 70 V HA 0.831 4.951 4.120 0.000 0.000 0.307 70 V C 0.298 176.565 176.094 0.288 0.000 1.061 70 V CA -0.459 61.938 62.300 0.162 0.000 1.024 70 V CB 1.036 32.891 31.823 0.054 0.000 1.049 70 V HN 1.370 nan 8.190 nan 0.000 0.471 71 A N 2.071 125.043 122.820 0.253 0.000 2.455 71 A HA 0.785 5.105 4.320 0.000 0.000 0.300 71 A C -1.852 175.923 177.584 0.318 0.000 1.040 71 A CA -0.577 51.803 52.037 0.571 0.000 0.697 71 A CB 1.075 20.659 19.000 0.973 0.000 1.265 71 A HN 0.734 nan 8.150 nan 0.000 0.407 72 W N 0.957 122.471 121.300 0.356 0.000 2.706 72 W HA 0.639 5.299 4.660 0.000 0.000 0.346 72 W C 0.585 177.037 176.519 -0.112 0.000 1.071 72 W CA -0.147 57.285 57.345 0.145 0.000 1.206 72 W CB 2.110 31.552 29.460 -0.031 0.000 1.413 72 W HN 1.010 nan 8.180 nan 0.000 0.542 73 G N 0.058 108.734 108.800 -0.206 0.000 2.434 73 G HA2 0.404 4.364 3.960 0.000 0.000 0.330 73 G HA3 0.404 4.364 3.960 0.000 0.000 0.330 73 G C 0.555 175.247 174.900 -0.346 0.000 1.155 73 G CA -0.570 43.993 45.100 -0.895 0.000 0.917 73 G HN 0.818 nan 8.290 nan 0.000 0.493 74 V N -1.443 118.263 119.914 -0.347 0.000 2.982 74 V HA -0.196 3.925 4.120 0.000 0.000 0.265 74 V C 2.264 178.311 176.094 -0.079 0.000 1.122 74 V CA 1.685 63.883 62.300 -0.169 0.000 1.143 74 V CB -1.764 29.979 31.823 -0.133 0.000 0.726 74 V HN 0.889 nan 8.190 nan 0.000 0.507 75 C N -1.434 117.834 119.300 -0.053 0.000 2.618 75 C HA 0.341 4.801 4.460 0.000 0.000 0.264 75 C C 1.453 176.559 174.990 0.194 0.000 1.334 75 C CA 0.005 59.091 59.018 0.114 0.000 1.731 75 C CB -2.148 25.693 27.740 0.167 0.000 1.852 75 C HN 0.814 nan 8.230 nan 0.000 0.566 76 N N 0.120 118.867 118.700 0.079 0.000 2.869 76 N HA -0.182 4.558 4.740 0.000 0.000 0.249 76 N C -0.814 174.839 175.510 0.238 0.000 1.104 76 N CA 0.324 53.410 53.050 0.061 0.000 0.760 76 N CB -1.489 36.762 38.487 -0.393 0.000 1.108 76 N HN 0.817 nan 8.380 nan 0.000 0.555 77 H N -0.092 119.144 119.070 0.276 0.000 2.457 77 H HA 0.671 5.228 4.556 0.000 0.000 0.335 77 H C 0.125 175.276 175.328 -0.295 0.000 1.115 77 H CA 0.065 56.151 56.048 0.065 0.000 1.219 77 H CB 1.594 31.417 29.762 0.101 0.000 1.471 77 H HN 0.318 nan 8.280 nan 0.000 0.491 78 A N 3.449 125.863 122.820 -0.678 0.000 2.355 78 A HA 0.727 5.047 4.320 0.000 0.000 0.324 78 A C -1.372 175.505 177.584 -1.178 0.000 1.117 78 A CA -0.399 51.031 52.037 -1.011 0.000 0.785 78 A CB 0.644 18.683 19.000 -1.602 0.000 1.254 78 A HN 0.588 nan 8.150 nan 0.000 0.453 79 F N -1.215 118.581 119.950 -0.258 0.000 2.715 79 F HA 0.391 4.918 4.527 0.000 0.000 0.318 79 F C 0.074 175.789 175.800 -0.142 0.000 1.141 79 F CA -0.643 57.210 58.000 -0.245 0.000 0.950 79 F CB 1.267 40.124 39.000 -0.238 0.000 1.374 79 F HN 0.654 nan 8.300 nan 0.000 0.477 80 H N 0.631 119.807 119.070 0.177 0.000 2.732 80 H HA 0.090 4.646 4.556 0.000 0.000 0.351 80 H C 0.714 176.145 175.328 0.172 0.000 1.090 80 H CA 0.022 56.149 56.048 0.131 0.000 1.431 80 H CB 0.838 30.662 29.762 0.103 0.000 1.447 80 H HN 0.658 nan 8.280 nan 0.000 0.582 81 F N 2.314 122.349 119.950 0.141 0.000 2.192 81 F HA -0.281 4.246 4.527 0.000 0.000 0.301 81 F C 1.401 177.250 175.800 0.082 0.000 1.079 81 F CA 1.652 59.714 58.000 0.103 0.000 1.303 81 F CB -0.017 38.926 39.000 -0.096 0.000 1.024 81 F HN 0.654 nan 8.300 nan 0.000 0.494 82 H N -1.757 117.242 119.070 -0.119 0.000 2.415 82 H HA -0.078 4.479 4.556 0.000 0.000 0.297 82 H C 2.343 177.589 175.328 -0.137 0.000 1.048 82 H CA 1.102 56.994 56.048 -0.261 0.000 1.365 82 H CB -0.382 29.296 29.762 -0.140 0.000 1.421 82 H HN 0.308 nan 8.280 nan 0.000 0.533 83 c N 0.403 119.069 118.600 0.110 0.000 2.432 83 c HA -0.117 4.453 4.570 0.000 0.000 0.277 83 c C 2.705 176.739 174.090 -0.094 0.000 1.249 83 c CA 0.767 57.125 56.329 0.048 0.000 1.725 83 c CB -0.694 41.905 42.510 0.148 0.000 2.028 83 c HN 0.540 nan 8.230 nan 0.000 0.477 84 I N 0.407 120.852 120.570 -0.208 0.000 2.286 84 I HA -0.117 4.053 4.170 0.000 0.000 0.245 84 I C 2.551 178.521 176.117 -0.245 0.000 1.104 84 I CA 1.471 62.485 61.300 -0.477 0.000 1.397 84 I CB -0.339 37.141 38.000 -0.866 0.000 1.072 84 I HN 0.162 nan 8.210 nan 0.000 0.417 85 S N 0.290 115.902 115.700 -0.145 0.000 2.383 85 S HA -0.243 4.227 4.470 0.000 0.000 0.229 85 S C 2.224 176.786 174.600 -0.063 0.000 1.030 85 S CA 1.569 59.723 58.200 -0.077 0.000 1.002 85 S CB -0.364 62.611 63.200 -0.375 0.000 0.829 85 S HN 0.426 nan 8.310 nan 0.000 0.467 86 R N -0.146 120.310 120.500 -0.074 0.000 2.066 86 R HA -0.114 4.227 4.340 0.000 0.000 0.232 86 R C 2.364 178.647 176.300 -0.028 0.000 1.131 86 R CA 1.628 57.697 56.100 -0.052 0.000 0.955 86 R CB -0.493 29.782 30.300 -0.041 0.000 0.851 86 R HN 0.646 nan 8.270 nan 0.000 0.432 87 W N 1.576 122.748 121.300 -0.213 0.000 2.318 87 W HA -0.243 4.418 4.660 0.001 0.000 0.313 87 W C 1.254 177.655 176.519 -0.197 0.000 1.221 87 W CA 1.384 58.588 57.345 -0.234 0.000 1.266 87 W CB -0.521 28.721 29.460 -0.363 0.000 1.150 87 W HN 0.158 nan 8.180 nan 0.000 0.496 88 L N 1.062 122.298 121.223 0.021 0.000 2.450 88 L HA -0.169 4.171 4.340 0.000 0.000 0.224 88 L C 2.560 179.382 176.870 -0.080 0.000 1.149 88 L CA 1.047 55.874 54.840 -0.020 0.000 0.816 88 L CB -0.847 41.250 42.059 0.062 0.000 0.932 88 L HN -0.073 nan 8.230 nan 0.000 0.449 89 K N -0.142 120.198 120.400 -0.100 0.000 2.280 89 K HA -0.176 4.145 4.320 0.000 0.000 0.202 89 K C 1.994 178.518 176.600 -0.126 0.000 1.047 89 K CA 1.829 58.064 56.287 -0.087 0.000 0.942 89 K CB 0.085 32.534 32.500 -0.084 0.000 0.739 89 K HN 0.525 nan 8.250 nan 0.000 0.457 90 T N -2.104 112.317 114.554 -0.222 0.000 3.098 90 T HA 0.095 4.446 4.350 0.000 0.000 0.246 90 T C 0.888 175.437 174.700 -0.251 0.000 0.983 90 T CA -0.692 61.268 62.100 -0.233 0.000 1.094 90 T CB 0.055 68.752 68.868 -0.285 0.000 1.035 90 T HN 0.034 nan 8.240 nan 0.000 0.456 91 R N 0.669 120.930 120.500 -0.399 0.000 2.700 91 R HA 0.693 5.033 4.340 0.000 0.000 0.253 91 R C -0.840 175.389 176.300 -0.118 0.000 1.091 91 R CA -0.674 55.245 56.100 -0.302 0.000 1.104 91 R CB 0.523 30.526 30.300 -0.494 0.000 1.202 91 R HN 0.093 nan 8.270 nan 0.000 0.532 92 Q N -0.120 119.697 119.800 0.027 0.000 2.106 92 Q HA 0.224 4.564 4.340 0.000 0.000 0.273 92 Q C -0.617 175.516 176.000 0.221 0.000 0.853 92 Q CA -0.291 55.590 55.803 0.130 0.000 1.118 92 Q CB 1.404 30.206 28.738 0.106 0.000 1.240 92 Q HN 0.529 nan 8.270 nan 0.000 0.445 93 V N -3.967 116.129 119.914 0.304 0.000 3.040 93 V HA 0.563 4.683 4.120 0.000 0.000 0.312 93 V C -0.091 176.191 176.094 0.313 0.000 1.115 93 V CA -1.632 60.850 62.300 0.303 0.000 0.998 93 V CB 1.853 33.811 31.823 0.225 0.000 1.042 93 V HN 0.197 nan 8.190 nan 0.000 0.433 94 C N 6.473 125.939 119.300 0.278 0.000 2.601 94 C HA 0.302 4.762 4.460 0.000 0.000 0.405 94 C C -0.200 174.751 174.990 -0.065 0.000 1.441 94 C CA -0.055 59.091 59.018 0.213 0.000 1.555 94 C CB -0.088 27.871 27.740 0.365 0.000 2.450 94 C HN 0.904 nan 8.230 nan 0.000 0.614 95 P HA -0.042 nan 4.420 nan 0.000 0.244 95 P C 0.468 177.537 177.300 -0.386 0.000 1.211 95 P CA 0.927 63.572 63.100 -0.759 0.000 0.760 95 P CB 0.100 30.594 31.700 -2.009 0.000 0.961 96 L N -0.187 120.886 121.223 -0.250 0.000 3.217 96 L HA 0.299 4.639 4.340 0.000 0.000 0.288 96 L C -0.494 176.252 176.870 -0.207 0.000 1.202 96 L CA 0.386 55.035 54.840 -0.319 0.000 1.027 96 L CB 0.400 42.060 42.059 -0.666 0.000 1.427 96 L HN -0.110 nan 8.230 nan 0.000 0.600 97 D N -2.446 117.933 120.400 -0.034 0.000 3.117 97 D HA 0.073 4.714 4.640 0.000 0.000 0.241 97 D C -0.590 175.763 176.300 0.088 0.000 1.385 97 D CA -0.331 53.707 54.000 0.064 0.000 0.855 97 D CB -0.840 40.089 40.800 0.215 0.000 1.498 97 D HN -0.152 nan 8.370 nan 0.000 0.584 98 N N 1.740 120.478 118.700 0.063 0.000 2.095 98 N HA -0.055 4.685 4.740 0.000 0.000 0.278 98 N C -0.740 174.824 175.510 0.090 0.000 1.338 98 N CA 0.887 53.988 53.050 0.084 0.000 1.091 98 N CB 0.009 38.535 38.487 0.065 0.000 1.500 98 N HN 0.421 nan 8.380 nan 0.000 0.478 99 R N 0.666 121.238 120.500 0.121 0.000 2.561 99 R HA 0.149 4.489 4.340 0.000 0.000 0.266 99 R C -1.089 175.298 176.300 0.146 0.000 1.091 99 R CA -0.732 55.436 56.100 0.113 0.000 0.927 99 R CB 1.251 31.615 30.300 0.107 0.000 1.240 99 R HN 0.381 nan 8.270 nan 0.000 0.449 100 E N 3.546 123.822 120.200 0.127 0.000 2.558 100 E HA -0.138 4.213 4.350 0.000 0.000 0.255 100 E C -0.644 176.065 176.600 0.183 0.000 0.968 100 E CA 0.019 56.514 56.400 0.158 0.000 0.939 100 E CB 0.569 30.342 29.700 0.121 0.000 0.921 100 E HN 0.360 nan 8.360 nan 0.000 0.477 101 W N 4.953 126.285 121.300 0.052 0.000 2.158 101 W HA 0.136 4.797 4.660 0.000 0.000 0.339 101 W C -0.621 175.894 176.519 -0.006 0.000 1.294 101 W CA -0.037 57.310 57.345 0.004 0.000 1.231 101 W CB 0.747 30.170 29.460 -0.061 0.000 1.143 101 W HN 0.604 nan 8.180 nan 0.000 0.571 102 E N 4.376 124.070 120.200 -0.843 0.000 2.304 102 E HA 0.227 4.577 4.350 0.000 0.000 0.277 102 E C -1.180 174.875 176.600 -0.908 0.000 0.898 102 E CA -0.697 55.395 56.400 -0.514 0.000 0.764 102 E CB 1.412 30.975 29.700 -0.228 0.000 1.216 102 E HN 0.227 nan 8.360 nan 0.000 0.419 103 F N 1.672 121.445 119.950 -0.295 0.000 2.426 103 F HA 0.164 4.691 4.527 0.000 0.000 0.309 103 F C 1.813 177.483 175.800 -0.216 0.000 1.246 103 F CA 0.551 58.473 58.000 -0.130 0.000 1.229 103 F CB 0.613 39.729 39.000 0.193 0.000 1.255 103 F HN 0.555 nan 8.300 nan 0.000 0.558 104 Q N -0.249 119.558 119.800 0.011 0.000 2.038 104 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 104 Q C -0.679 175.236 176.000 -0.142 0.000 0.690 104 Q CA 0.011 55.760 55.803 -0.090 0.000 0.834 104 Q CB 0.819 29.490 28.738 -0.112 0.000 1.250 104 Q HN 0.661 nan 8.270 nan 0.000 0.430 105 K N -0.469 119.870 120.400 -0.103 0.000 2.568 105 K HA 0.443 4.763 4.320 0.000 0.000 0.273 105 K C -1.915 174.698 176.600 0.022 0.000 0.951 105 K CA -0.495 55.727 56.287 -0.107 0.000 0.854 105 K CB 1.609 34.048 32.500 -0.101 0.000 1.424 105 K HN 0.039 nan 8.250 nan 0.000 0.427 106 Y N 0.000 120.411 120.300 0.186 0.000 2.660 106 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 106 Y CA 0.000 58.196 58.100 0.160 0.000 1.940 106 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 106 Y HN 0.000 nan 8.280 nan 0.000 0.758