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 2qjb_1_A DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPL ADHLNSTNHA DATA SEQUENCE IVQTLVNSVN SKIPKACcVP TELSAISMLY LDENEKVVLK NYQDMVVEGc DATA SEQUENCE GcR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.648 174.600 0.080 0.000 1.055 12 S CA 0.000 58.246 58.200 0.077 0.000 1.107 12 S CB 0.000 63.263 63.200 0.105 0.000 0.593 13 S N 3.122 118.866 115.700 0.073 0.000 2.652 13 S HA 0.532 5.002 4.470 0.000 0.000 0.270 13 S C 0.898 175.546 174.600 0.080 0.000 1.243 13 S CA -0.480 57.759 58.200 0.065 0.000 0.999 13 S CB 0.963 64.206 63.200 0.072 0.000 0.973 13 S HN 1.280 nan 8.310 nan 0.000 0.544 14 c N 3.558 122.191 118.600 0.055 0.000 2.419 14 c HA 0.331 4.901 4.570 0.000 0.000 0.398 14 c C 0.350 174.492 174.090 0.086 0.000 1.498 14 c CA 0.216 56.584 56.329 0.065 0.000 1.494 14 c CB -2.107 40.421 42.510 0.031 0.000 2.485 14 c HN 1.016 nan 8.230 nan 0.000 0.608 15 K N 4.998 125.456 120.400 0.097 0.000 2.556 15 K HA 0.452 4.772 4.320 0.000 0.000 0.289 15 K C -1.275 175.294 176.600 -0.051 0.000 1.040 15 K CA -0.964 55.318 56.287 -0.009 0.000 0.894 15 K CB 0.871 33.310 32.500 -0.101 0.000 1.547 15 K HN 0.694 nan 8.250 nan 0.000 0.417 16 R N 1.100 121.513 120.500 -0.144 0.000 2.410 16 R HA 0.254 4.594 4.340 0.000 0.000 0.288 16 R C -0.722 175.396 176.300 -0.303 0.000 1.051 16 R CA -0.262 55.769 56.100 -0.114 0.000 1.021 16 R CB 0.597 30.830 30.300 -0.112 0.000 1.032 16 R HN 0.627 nan 8.270 nan 0.000 0.481 17 H N 3.233 122.147 119.070 -0.261 0.000 2.731 17 H HA 0.357 4.913 4.556 0.000 0.000 0.368 17 H C -2.250 173.038 175.328 -0.067 0.000 1.168 17 H CA -2.249 53.627 56.048 -0.287 0.000 1.181 17 H CB 2.012 31.357 29.762 -0.694 0.000 1.743 17 H HN 0.507 nan 8.280 nan 0.000 0.547 18 P HA 0.133 nan 4.420 nan 0.000 0.271 18 P C -0.564 176.813 177.300 0.129 0.000 1.218 18 P CA -0.055 63.093 63.100 0.080 0.000 0.780 18 P CB 1.444 33.181 31.700 0.063 0.000 0.901 19 L N 3.356 124.557 121.223 -0.036 0.000 2.661 19 L HA 0.337 4.677 4.340 0.000 0.000 0.263 19 L C -1.728 175.024 176.870 -0.197 0.000 0.956 19 L CA -0.898 53.940 54.840 -0.004 0.000 0.918 19 L CB 1.520 43.652 42.059 0.122 0.000 1.280 19 L HN 0.354 nan 8.230 nan 0.000 0.416 20 Y N 4.504 124.607 120.300 -0.328 0.000 2.342 20 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 20 Y C -0.845 174.766 175.900 -0.481 0.000 1.067 20 Y CA -0.416 57.358 58.100 -0.543 0.000 1.128 20 Y CB 1.777 39.853 38.460 -0.640 0.000 1.200 20 Y HN 0.246 nan 8.280 nan 0.000 0.464 21 V N 6.829 126.050 119.914 -1.156 0.000 2.313 21 V HA 0.137 4.257 4.120 0.000 0.000 0.278 21 V C -0.518 174.952 176.094 -1.040 0.000 1.017 21 V CA -0.816 60.982 62.300 -0.836 0.000 0.823 21 V CB 1.116 32.505 31.823 -0.723 0.000 1.010 21 V HN 0.766 nan 8.190 nan 0.000 0.443 22 D N 4.173 124.250 120.400 -0.539 0.000 2.313 22 D HA 0.180 4.820 4.640 0.000 0.000 0.239 22 D C 0.600 176.725 176.300 -0.292 0.000 1.142 22 D CA -0.381 53.408 54.000 -0.352 0.000 0.847 22 D CB 1.130 41.908 40.800 -0.037 0.000 1.082 22 D HN 0.347 nan 8.370 nan 0.000 0.480 23 F N 1.945 121.825 119.950 -0.117 0.000 2.250 23 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 23 F C 2.723 178.455 175.800 -0.113 0.000 1.077 23 F CA 0.395 58.333 58.000 -0.104 0.000 1.348 23 F CB -0.872 38.115 39.000 -0.022 0.000 1.040 23 F HN 0.333 nan 8.300 nan 0.000 0.509 24 S N -0.307 115.441 115.700 0.081 0.000 2.368 24 S HA -0.152 4.318 4.470 0.000 0.000 0.224 24 S C 1.817 176.400 174.600 -0.028 0.000 1.029 24 S CA 1.352 59.573 58.200 0.034 0.000 0.988 24 S CB -0.300 62.916 63.200 0.028 0.000 0.838 24 S HN 0.262 nan 8.310 nan 0.000 0.462 25 D N 0.895 121.252 120.400 -0.071 0.000 2.117 25 D HA -0.088 4.552 4.640 0.000 0.000 0.197 25 D C 1.745 177.950 176.300 -0.158 0.000 0.987 25 D CA 1.594 55.532 54.000 -0.103 0.000 0.829 25 D CB -0.418 40.313 40.800 -0.116 0.000 0.961 25 D HN 0.507 nan 8.370 nan 0.000 0.460 26 V N -3.070 116.683 119.914 -0.269 0.000 3.577 26 V HA 0.499 4.619 4.120 0.000 0.000 0.294 26 V C 1.330 177.187 176.094 -0.396 0.000 1.317 26 V CA 0.474 62.513 62.300 -0.436 0.000 1.169 26 V CB -0.156 31.165 31.823 -0.837 0.000 1.011 26 V HN 0.232 nan 8.190 nan 0.000 0.426 27 G N -0.756 107.958 108.800 -0.143 0.000 2.148 27 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 27 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 27 G C 0.078 175.137 174.900 0.266 0.000 0.981 27 G CA 0.425 45.552 45.100 0.046 0.000 0.670 27 G HN 0.585 nan 8.290 nan 0.000 0.528 28 W N 1.229 122.573 121.300 0.072 0.000 3.290 28 W HA 0.170 4.830 4.660 0.000 0.000 0.287 28 W C 1.811 178.145 176.519 -0.308 0.000 1.288 28 W CA -0.176 57.121 57.345 -0.080 0.000 1.725 28 W CB -1.140 28.167 29.460 -0.256 0.000 1.103 28 W HN 0.749 nan 8.180 nan 0.000 0.670 29 N N 1.351 120.112 118.700 0.101 0.000 2.651 29 N HA -0.166 4.574 4.740 0.000 0.000 0.193 29 N C 0.504 176.017 175.510 0.006 0.000 1.149 29 N CA 1.334 54.406 53.050 0.037 0.000 0.933 29 N CB -0.313 38.221 38.487 0.078 0.000 0.974 29 N HN 0.044 nan 8.380 nan 0.000 0.448 30 D N -0.694 119.738 120.400 0.054 0.000 2.440 30 D HA -0.032 4.608 4.640 0.000 0.000 0.216 30 D C 0.856 177.277 176.300 0.201 0.000 1.150 30 D CA -0.602 53.467 54.000 0.115 0.000 0.832 30 D CB -0.792 40.097 40.800 0.149 0.000 0.992 30 D HN 0.703 nan 8.370 nan 0.000 0.502 31 W N -0.059 121.251 121.300 0.016 0.000 2.413 31 W HA 0.428 5.088 4.660 -0.000 0.000 0.288 31 W C -0.733 175.774 176.519 -0.020 0.000 0.958 31 W CA -0.476 56.858 57.345 -0.017 0.000 1.333 31 W CB 0.154 29.566 29.460 -0.079 0.000 1.002 31 W HN -0.254 nan 8.180 nan 0.000 0.562 32 I N 2.518 122.703 120.570 -0.642 0.000 2.328 32 I HA 0.113 4.283 4.170 0.000 0.000 0.287 32 I C 0.942 176.908 176.117 -0.251 0.000 1.012 32 I CA -0.466 60.458 61.300 -0.626 0.000 1.195 32 I CB 2.261 39.578 38.000 -1.138 0.000 1.350 32 I HN -0.350 nan 8.210 nan 0.000 0.464 33 V N 5.794 125.647 119.914 -0.101 0.000 3.406 33 V HA 0.296 4.416 4.120 0.000 0.000 0.263 33 V C 0.681 176.772 176.094 -0.004 0.000 1.172 33 V CA 0.537 62.822 62.300 -0.025 0.000 1.140 33 V CB -0.331 31.497 31.823 0.009 0.000 0.784 33 V HN 0.866 nan 8.190 nan 0.000 0.467 34 A N 0.033 122.845 122.820 -0.013 0.000 2.599 34 A HA 0.563 4.883 4.320 0.000 0.000 0.306 34 A C -3.244 174.366 177.584 0.044 0.000 1.014 34 A CA -0.801 51.261 52.037 0.042 0.000 0.784 34 A CB 0.635 19.654 19.000 0.031 0.000 1.229 34 A HN -0.033 nan 8.150 nan 0.000 0.398 35 P HA 0.402 nan 4.420 nan 0.000 0.276 35 P C -2.253 175.220 177.300 0.287 0.000 1.261 35 P CA -1.197 62.009 63.100 0.178 0.000 0.800 35 P CB 0.399 32.203 31.700 0.175 0.000 1.066 36 P HA 0.115 nan 4.420 nan 0.000 0.229 36 P C 0.562 177.870 177.300 0.014 0.000 1.160 36 P CA 0.987 64.202 63.100 0.191 0.000 0.777 36 P CB -0.026 31.736 31.700 0.105 0.000 0.814 37 G N -1.525 107.148 108.800 -0.212 0.000 2.342 37 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 37 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 37 G C -2.263 172.286 174.900 -0.584 0.000 1.313 37 G CA -0.649 43.859 45.100 -0.985 0.000 0.830 37 G HN 0.052 nan 8.290 nan 0.000 0.506 38 Y N -1.513 118.030 120.300 -1.261 0.000 2.656 38 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 38 Y C -1.054 174.378 175.900 -0.781 0.000 1.179 38 Y CA -1.595 56.105 58.100 -0.667 0.000 1.050 38 Y CB 0.841 39.160 38.460 -0.234 0.000 1.308 38 Y HN 0.615 nan 8.280 nan 0.000 0.456 39 H N 2.211 121.145 119.070 -0.227 0.000 3.015 39 H HA 0.500 5.056 4.556 0.000 0.000 0.268 39 H C 0.237 175.340 175.328 -0.376 0.000 1.113 39 H CA 0.845 56.677 56.048 -0.360 0.000 1.479 39 H CB 1.597 31.233 29.762 -0.210 0.000 1.493 39 H HN 0.908 nan 8.280 nan 0.000 0.486 40 A N 4.316 126.813 122.820 -0.538 0.000 2.014 40 A HA 0.189 4.509 4.320 0.000 0.000 0.210 40 A C 0.143 177.906 177.584 0.299 0.000 1.188 40 A CA -0.092 51.875 52.037 -0.117 0.000 0.731 40 A CB 0.052 18.845 19.000 -0.345 0.000 0.858 40 A HN 0.667 nan 8.150 nan 0.000 0.464 41 F N -3.191 116.823 119.950 0.106 0.000 2.181 41 F HA -0.118 4.409 4.527 0.000 0.000 0.318 41 F C 0.010 175.966 175.800 0.261 0.000 0.417 41 F CA 1.080 59.174 58.000 0.157 0.000 0.911 41 F CB -1.211 37.849 39.000 0.099 0.000 4.129 41 F HN 0.673 nan 8.300 nan 0.000 0.141 42 Y N -2.120 118.369 120.300 0.316 0.000 2.728 42 Y HA 0.817 5.367 4.550 0.000 0.000 0.330 42 Y C -1.027 175.038 175.900 0.274 0.000 1.234 42 Y CA -1.835 56.403 58.100 0.231 0.000 1.070 42 Y CB 1.269 39.811 38.460 0.136 0.000 1.300 42 Y HN 0.754 nan 8.280 nan 0.000 0.467 43 c N 2.211 121.006 118.600 0.325 0.000 2.456 43 c HA 0.760 5.330 4.570 0.000 0.000 0.325 43 c C -0.919 173.393 174.090 0.369 0.000 1.217 43 c CA -0.101 56.376 56.329 0.246 0.000 1.687 43 c CB 0.617 43.240 42.510 0.188 0.000 2.270 43 c HN 0.962 nan 8.230 nan 0.000 0.499 44 H N 0.002 119.186 119.070 0.190 0.000 3.043 44 H HA 0.544 5.100 4.556 0.000 0.000 0.317 44 H C -0.395 175.042 175.328 0.183 0.000 1.321 44 H CA 0.883 57.018 56.048 0.146 0.000 1.243 44 H CB 1.696 31.491 29.762 0.054 0.000 1.924 44 H HN 1.188 nan 8.280 nan 0.000 0.527 45 G N 2.712 111.223 108.800 -0.481 0.000 2.355 45 G HA2 -0.061 3.899 3.960 0.000 0.000 0.619 45 G HA3 -0.061 3.899 3.960 0.000 0.000 0.619 45 G C -1.184 173.634 174.900 -0.137 0.000 1.337 45 G CA -0.751 44.245 45.100 -0.172 0.000 0.993 45 G HN 0.504 nan 8.290 nan 0.000 0.599 46 E N -1.272 118.900 120.200 -0.047 0.000 2.390 46 E HA 0.371 4.721 4.350 0.000 0.000 0.261 46 E C -0.226 176.367 176.600 -0.012 0.000 1.076 46 E CA 0.079 56.463 56.400 -0.027 0.000 0.905 46 E CB 1.329 31.032 29.700 0.006 0.000 0.984 46 E HN 0.511 nan 8.360 nan 0.000 0.427 47 c N 5.285 123.882 118.600 -0.006 0.000 2.439 47 c HA 0.322 4.892 4.570 0.000 0.000 0.298 47 c C -1.726 172.375 174.090 0.019 0.000 1.094 47 c CA -1.321 55.008 56.329 -0.000 0.000 1.609 47 c CB -0.439 42.073 42.510 0.003 0.000 1.723 47 c HN 0.516 nan 8.230 nan 0.000 0.423 48 P HA 0.390 nan 4.420 nan 0.000 0.302 48 P C -0.851 176.508 177.300 0.098 0.000 1.307 48 P CA -0.429 62.706 63.100 0.059 0.000 0.754 48 P CB 0.932 32.660 31.700 0.045 0.000 1.298 49 F N 0.764 120.705 119.950 -0.015 0.000 2.495 49 F HA 0.553 5.080 4.527 0.000 0.000 0.327 49 F C -2.192 173.599 175.800 -0.014 0.000 1.103 49 F CA -2.248 55.741 58.000 -0.018 0.000 0.949 49 F CB 1.011 40.001 39.000 -0.017 0.000 1.142 49 F HN 0.168 nan 8.300 nan 0.000 0.457 50 P HA 0.334 nan 4.420 nan 0.000 0.282 50 P C -1.262 175.732 177.300 -0.509 0.000 1.259 50 P CA -0.577 61.706 63.100 -1.362 0.000 0.826 50 P CB 1.492 32.483 31.700 -1.181 0.000 1.064 51 L N 1.219 122.223 121.223 -0.366 0.000 2.407 51 L HA 0.315 4.655 4.340 0.000 0.000 0.282 51 L C 1.116 177.838 176.870 -0.246 0.000 1.110 51 L CA -0.572 54.134 54.840 -0.225 0.000 0.863 51 L CB -0.153 41.824 42.059 -0.138 0.000 1.207 51 L HN 0.503 nan 8.230 nan 0.000 0.454 52 A N 2.394 125.046 122.820 -0.281 0.000 2.429 52 A HA -0.053 4.267 4.320 0.000 0.000 0.242 52 A C 1.350 178.752 177.584 -0.303 0.000 1.088 52 A CA -0.048 51.819 52.037 -0.283 0.000 0.784 52 A CB 0.213 19.034 19.000 -0.298 0.000 1.038 52 A HN 0.826 nan 8.150 nan 0.000 0.501 53 D N -0.060 120.239 120.400 -0.169 0.000 2.182 53 D HA -0.217 4.423 4.640 0.000 0.000 0.201 53 D C 1.332 177.583 176.300 -0.082 0.000 0.986 53 D CA 1.994 55.939 54.000 -0.092 0.000 0.847 53 D CB -0.236 40.552 40.800 -0.020 0.000 0.942 53 D HN 0.858 nan 8.370 nan 0.000 0.467 54 H N -1.132 117.917 119.070 -0.035 0.000 2.553 54 H HA 0.191 4.747 4.556 0.000 0.000 0.269 54 H C 1.480 176.791 175.328 -0.029 0.000 1.011 54 H CA 0.192 56.221 56.048 -0.032 0.000 1.150 54 H CB -0.548 29.193 29.762 -0.035 0.000 1.339 54 H HN 0.150 nan 8.280 nan 0.000 0.604 55 L N 0.138 121.201 121.223 -0.266 0.000 2.667 55 L HA 0.132 4.472 4.340 0.000 0.000 0.232 55 L C 0.010 176.839 176.870 -0.070 0.000 1.138 55 L CA -0.389 54.362 54.840 -0.149 0.000 0.921 55 L CB -0.204 41.735 42.059 -0.199 0.000 1.180 55 L HN 0.229 nan 8.230 nan 0.000 0.487 56 N N 0.809 119.477 118.700 -0.053 0.000 2.678 56 N HA -0.178 4.562 4.740 0.000 0.000 0.268 56 N C -0.081 175.416 175.510 -0.022 0.000 1.010 56 N CA 0.668 53.703 53.050 -0.025 0.000 0.784 56 N CB -1.187 37.297 38.487 -0.006 0.000 0.905 56 N HN 0.202 nan 8.380 nan 0.000 0.552 57 S N -0.060 115.620 115.700 -0.033 0.000 2.610 57 S HA 0.450 4.920 4.470 0.000 0.000 0.273 57 S C 0.985 175.587 174.600 0.004 0.000 1.274 57 S CA -0.644 57.547 58.200 -0.015 0.000 1.023 57 S CB 1.162 64.345 63.200 -0.029 0.000 0.962 57 S HN 0.452 nan 8.310 nan 0.000 0.523 58 T N 1.406 115.977 114.554 0.028 0.000 2.904 58 T HA 0.236 4.586 4.350 0.000 0.000 0.290 58 T C 1.192 175.921 174.700 0.049 0.000 1.018 58 T CA -0.829 61.297 62.100 0.043 0.000 1.075 58 T CB 0.321 69.232 68.868 0.071 0.000 0.986 58 T HN 0.440 nan 8.240 nan 0.000 0.523 59 N N 0.940 119.667 118.700 0.045 0.000 2.089 59 N HA -0.251 4.490 4.740 0.000 0.000 0.198 59 N C 1.647 177.189 175.510 0.054 0.000 1.017 59 N CA 1.789 54.864 53.050 0.041 0.000 0.880 59 N CB -0.822 37.690 38.487 0.041 0.000 1.042 59 N HN 0.796 nan 8.380 nan 0.000 0.446 60 H N 0.699 119.775 119.070 0.011 0.000 2.290 60 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 60 H C 1.768 177.107 175.328 0.017 0.000 1.087 60 H CA 1.944 58.000 56.048 0.014 0.000 1.291 60 H CB -0.260 29.509 29.762 0.013 0.000 1.369 60 H HN 0.221 nan 8.280 nan 0.000 0.492 61 A N 0.965 123.884 122.820 0.165 0.000 1.986 61 A HA -0.152 4.168 4.320 0.000 0.000 0.220 61 A C 2.806 180.403 177.584 0.021 0.000 1.171 61 A CA 1.656 53.755 52.037 0.104 0.000 0.640 61 A CB -0.789 18.261 19.000 0.084 0.000 0.811 61 A HN 0.491 nan 8.150 nan 0.000 0.451 62 I N -1.008 119.567 120.570 0.007 0.000 2.277 62 I HA -0.157 4.013 4.170 0.000 0.000 0.243 62 I C 2.305 178.421 176.117 -0.002 0.000 1.094 62 I CA 0.831 62.140 61.300 0.015 0.000 1.393 62 I CB -0.226 37.782 38.000 0.014 0.000 1.078 62 I HN 0.144 nan 8.210 nan 0.000 0.417 63 V N 0.672 120.543 119.914 -0.072 0.000 2.407 63 V HA -0.331 3.790 4.120 0.000 0.000 0.248 63 V C 2.451 178.467 176.094 -0.129 0.000 1.055 63 V CA 2.142 64.379 62.300 -0.104 0.000 1.049 63 V CB -0.703 31.021 31.823 -0.163 0.000 0.662 63 V HN 0.534 nan 8.190 nan 0.000 0.455 64 Q N -0.589 119.092 119.800 -0.199 0.000 2.167 64 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 64 Q C 2.208 178.182 176.000 -0.043 0.000 0.970 64 Q CA 1.984 57.698 55.803 -0.149 0.000 0.855 64 Q CB -0.124 28.538 28.738 -0.126 0.000 0.911 64 Q HN 0.607 nan 8.270 nan 0.000 0.438 65 T N 1.104 115.658 114.554 -0.001 0.000 2.777 65 T HA -0.095 4.255 4.350 0.000 0.000 0.266 65 T C 1.735 176.457 174.700 0.038 0.000 1.040 65 T CA 1.188 63.319 62.100 0.052 0.000 1.141 65 T CB -0.143 68.793 68.868 0.114 0.000 0.868 65 T HN 0.232 nan 8.240 nan 0.000 0.444 66 L N 0.531 121.770 121.223 0.026 0.000 2.046 66 L HA -0.079 4.261 4.340 0.000 0.000 0.208 66 L C 2.621 179.444 176.870 -0.078 0.000 1.077 66 L CA 0.840 55.640 54.840 -0.067 0.000 0.747 66 L CB -0.575 41.455 42.059 -0.048 0.000 0.896 66 L HN 0.123 nan 8.230 nan 0.000 0.432 67 V N 0.434 120.314 119.914 -0.056 0.000 2.343 67 V HA -0.325 3.795 4.120 0.000 0.000 0.247 67 V C 2.404 178.473 176.094 -0.042 0.000 1.051 67 V CA 2.100 64.369 62.300 -0.052 0.000 1.036 67 V CB -0.788 31.004 31.823 -0.051 0.000 0.654 67 V HN 0.641 nan 8.190 nan 0.000 0.451 68 N N 0.942 119.623 118.700 -0.031 0.000 2.137 68 N HA -0.213 4.527 4.740 0.000 0.000 0.190 68 N C 1.869 177.358 175.510 -0.035 0.000 1.017 68 N CA 2.148 55.185 53.050 -0.021 0.000 0.859 68 N CB -0.076 38.409 38.487 -0.003 0.000 1.002 68 N HN 0.613 nan 8.380 nan 0.000 0.428 69 S N -0.736 114.927 115.700 -0.062 0.000 2.515 69 S HA 0.020 4.490 4.470 0.000 0.000 0.231 69 S C 1.823 176.377 174.600 -0.077 0.000 0.987 69 S CA 0.521 58.671 58.200 -0.083 0.000 0.936 69 S CB 0.313 63.418 63.200 -0.158 0.000 0.766 69 S HN 0.183 nan 8.310 nan 0.000 0.528 70 V N 1.067 120.941 119.914 -0.068 0.000 3.572 70 V HA 0.325 4.445 4.120 0.000 0.000 0.260 70 V C 0.065 176.136 176.094 -0.038 0.000 1.324 70 V CA 0.382 62.648 62.300 -0.057 0.000 1.068 70 V CB 0.276 32.060 31.823 -0.065 0.000 0.837 70 V HN 0.543 nan 8.190 nan 0.000 0.450 71 N N -0.209 118.472 118.700 -0.032 0.000 2.576 71 N HA 0.104 4.844 4.740 0.000 0.000 0.269 71 N C 0.947 176.448 175.510 -0.014 0.000 1.058 71 N CA 0.554 53.592 53.050 -0.020 0.000 0.860 71 N CB 1.885 40.362 38.487 -0.017 0.000 1.249 71 N HN 0.095 nan 8.380 nan 0.000 0.525 72 S N 2.993 118.687 115.700 -0.012 0.000 2.442 72 S HA -0.118 4.352 4.470 0.000 0.000 0.236 72 S C 1.247 175.846 174.600 -0.000 0.000 1.007 72 S CA 0.855 59.051 58.200 -0.006 0.000 0.965 72 S CB -0.134 63.063 63.200 -0.004 0.000 0.773 72 S HN 0.558 nan 8.310 nan 0.000 0.504 73 K N 0.499 120.899 120.400 0.000 0.000 2.504 73 K HA 0.180 4.500 4.320 0.000 0.000 0.195 73 K C -0.130 176.475 176.600 0.008 0.000 1.036 73 K CA 0.388 56.678 56.287 0.005 0.000 0.984 73 K CB -0.033 32.469 32.500 0.004 0.000 0.788 73 K HN 0.405 nan 8.250 nan 0.000 0.488 74 I N 3.140 123.714 120.570 0.006 0.000 2.328 74 I HA 0.190 4.360 4.170 0.000 0.000 0.287 74 I C -2.306 173.820 176.117 0.015 0.000 1.012 74 I CA -3.381 57.926 61.300 0.012 0.000 1.195 74 I CB 0.622 38.625 38.000 0.005 0.000 1.350 74 I HN -0.161 nan 8.210 nan 0.000 0.464 75 P HA 0.065 nan 4.420 nan 0.000 0.268 75 P C -0.145 177.172 177.300 0.028 0.000 1.208 75 P CA -0.218 62.897 63.100 0.025 0.000 0.777 75 P CB 0.869 32.587 31.700 0.031 0.000 0.875 76 K N 0.883 121.299 120.400 0.026 0.000 2.286 76 K HA 0.287 4.607 4.320 0.000 0.000 0.256 76 K C 0.719 177.342 176.600 0.038 0.000 0.999 76 K CA -0.351 55.954 56.287 0.030 0.000 0.908 76 K CB 0.010 32.526 32.500 0.026 0.000 0.981 76 K HN 0.527 nan 8.250 nan 0.000 0.500 77 A N 1.049 123.894 122.820 0.042 0.000 2.586 77 A HA -0.062 4.258 4.320 0.000 0.000 0.231 77 A C 0.123 177.727 177.584 0.034 0.000 1.055 77 A CA -0.170 51.896 52.037 0.049 0.000 0.756 77 A CB 0.038 19.064 19.000 0.043 0.000 0.988 77 A HN 0.765 nan 8.150 nan 0.000 0.509 78 C N 1.985 121.308 119.300 0.038 0.000 2.364 78 C HA 0.526 4.986 4.460 0.000 0.000 0.356 78 C C 0.707 175.713 174.990 0.028 0.000 1.201 78 C CA -0.571 58.464 59.018 0.028 0.000 2.227 78 C CB 0.273 28.035 27.740 0.037 0.000 2.387 78 C HN 0.958 nan 8.230 nan 0.000 0.546 79 c N 6.845 125.456 118.600 0.018 0.000 2.281 79 c HA 0.699 5.269 4.570 0.000 0.000 0.336 79 c C 0.025 174.159 174.090 0.074 0.000 1.217 79 c CA -0.125 56.225 56.329 0.035 0.000 1.730 79 c CB -1.924 40.596 42.510 0.017 0.000 2.338 79 c HN 0.809 nan 8.230 nan 0.000 0.521 80 V N 4.116 124.075 119.914 0.074 0.000 3.130 80 V HA 0.760 4.881 4.120 0.000 0.000 0.310 80 V C -2.856 173.290 176.094 0.086 0.000 1.158 80 V CA -2.586 59.768 62.300 0.090 0.000 1.029 80 V CB 1.434 33.300 31.823 0.073 0.000 1.057 80 V HN 0.573 nan 8.190 nan 0.000 0.436 81 P HA 0.253 nan 4.420 nan 0.000 0.266 81 P C 0.106 177.442 177.300 0.061 0.000 1.195 81 P CA 0.527 63.678 63.100 0.086 0.000 0.768 81 P CB 0.754 32.518 31.700 0.106 0.000 0.838 82 T N 0.240 114.820 114.554 0.044 0.000 3.009 82 T HA 0.109 4.459 4.350 0.000 0.000 0.267 82 T C -0.287 174.428 174.700 0.025 0.000 0.942 82 T CA 0.090 62.209 62.100 0.032 0.000 0.883 82 T CB 0.145 69.028 68.868 0.025 0.000 1.192 82 T HN 0.483 nan 8.240 nan 0.000 0.524 83 E N 0.680 120.894 120.200 0.024 0.000 2.335 83 E HA 0.570 4.920 4.350 0.000 0.000 0.280 83 E C -2.032 174.586 176.600 0.030 0.000 0.918 83 E CA -0.591 55.822 56.400 0.021 0.000 0.765 83 E CB 1.515 31.218 29.700 0.005 0.000 1.218 83 E HN 0.135 nan 8.360 nan 0.000 0.425 84 L N 2.239 123.488 121.223 0.044 0.000 2.445 84 L HA 0.522 4.862 4.340 0.000 0.000 0.262 84 L C -0.629 176.282 176.870 0.068 0.000 0.974 84 L CA -0.592 54.288 54.840 0.068 0.000 0.822 84 L CB 2.296 44.407 42.059 0.087 0.000 1.339 84 L HN 0.641 nan 8.230 nan 0.000 0.409 85 S N 0.878 116.631 115.700 0.087 0.000 2.607 85 S HA 0.934 5.404 4.470 0.000 0.000 0.303 85 S C -0.320 174.340 174.600 0.099 0.000 1.086 85 S CA -0.624 57.626 58.200 0.083 0.000 0.995 85 S CB 1.973 65.218 63.200 0.075 0.000 1.084 85 S HN 0.760 nan 8.310 nan 0.000 0.507 86 A N 1.239 124.108 122.820 0.082 0.000 2.287 86 A HA 0.818 5.138 4.320 0.000 0.000 0.273 86 A C 0.172 177.800 177.584 0.073 0.000 1.091 86 A CA -0.831 51.257 52.037 0.085 0.000 0.817 86 A CB -0.188 18.858 19.000 0.075 0.000 1.069 86 A HN 1.466 nan 8.150 nan 0.000 0.492 87 I N -2.602 118.003 120.570 0.059 0.000 3.095 87 I HA 0.686 4.856 4.170 0.000 0.000 0.310 87 I C -0.494 175.665 176.117 0.071 0.000 1.196 87 I CA -0.591 60.725 61.300 0.027 0.000 0.985 87 I CB 2.086 40.041 38.000 -0.074 0.000 1.250 87 I HN 0.391 nan 8.210 nan 0.000 0.446 88 S N 4.011 119.745 115.700 0.057 0.000 2.617 88 S HA 0.779 5.249 4.470 0.000 0.000 0.283 88 S C -0.404 174.229 174.600 0.054 0.000 1.189 88 S CA -0.712 57.543 58.200 0.091 0.000 1.036 88 S CB 1.155 64.389 63.200 0.058 0.000 1.014 88 S HN 0.542 nan 8.310 nan 0.000 0.522 89 M N 2.305 121.966 119.600 0.101 0.000 2.575 89 M HA 0.453 4.933 4.480 0.000 0.000 0.284 89 M C -1.864 174.452 176.300 0.027 0.000 1.253 89 M CA -0.854 54.459 55.300 0.022 0.000 0.861 89 M CB 1.601 34.122 32.600 -0.132 0.000 1.733 89 M HN 0.283 nan 8.290 nan 0.000 0.462 90 L N 2.779 123.992 121.223 -0.016 0.000 2.280 90 L HA 0.578 4.918 4.340 0.000 0.000 0.287 90 L C -0.824 176.054 176.870 0.013 0.000 1.023 90 L CA -0.206 54.606 54.840 -0.047 0.000 0.819 90 L CB 0.562 42.604 42.059 -0.029 0.000 1.212 90 L HN 0.652 nan 8.230 nan 0.000 0.420 91 Y N 2.106 122.430 120.300 0.040 0.000 2.790 91 Y HA 0.809 5.359 4.550 0.000 0.000 0.323 91 Y C -1.365 174.606 175.900 0.118 0.000 1.230 91 Y CA -1.648 56.501 58.100 0.081 0.000 1.121 91 Y CB 1.376 39.961 38.460 0.207 0.000 1.328 91 Y HN 0.172 nan 8.280 nan 0.000 0.514 92 L N 2.800 124.452 121.223 0.715 0.000 2.296 92 L HA 0.315 4.655 4.340 0.000 0.000 0.286 92 L C -1.141 175.981 176.870 0.420 0.000 1.023 92 L CA -1.035 54.064 54.840 0.432 0.000 0.812 92 L CB 1.432 43.653 42.059 0.270 0.000 1.223 92 L HN 0.722 nan 8.230 nan 0.000 0.421 93 D N 1.392 121.980 120.400 0.314 0.000 2.449 93 D HA -0.112 4.528 4.640 0.000 0.000 0.236 93 D C 1.091 177.433 176.300 0.070 0.000 1.149 93 D CA -0.344 53.789 54.000 0.221 0.000 0.878 93 D CB 0.637 41.523 40.800 0.144 0.000 1.198 93 D HN 0.602 nan 8.370 nan 0.000 0.446 94 E N 1.657 121.854 120.200 -0.005 0.000 2.354 94 E HA -0.438 3.912 4.350 0.000 0.000 0.214 94 E C 0.324 176.909 176.600 -0.024 0.000 1.072 94 E CA 1.402 57.767 56.400 -0.058 0.000 0.855 94 E CB -0.122 29.540 29.700 -0.065 0.000 0.742 94 E HN 0.704 nan 8.360 nan 0.000 0.475 95 N N 0.367 119.073 118.700 0.010 0.000 2.251 95 N HA -0.057 4.683 4.740 0.000 0.000 0.217 95 N C -0.857 174.672 175.510 0.032 0.000 1.124 95 N CA 0.168 53.227 53.050 0.015 0.000 0.843 95 N CB 0.217 38.713 38.487 0.015 0.000 1.024 95 N HN 0.192 nan 8.380 nan 0.000 0.501 96 E N 1.698 121.927 120.200 0.049 0.000 4.395 96 E HA -0.199 4.151 4.350 0.000 0.000 0.190 96 E C -1.667 174.977 176.600 0.072 0.000 1.926 96 E CA 0.793 57.236 56.400 0.071 0.000 1.001 96 E CB -0.484 29.248 29.700 0.054 0.000 1.026 96 E HN 0.070 nan 8.360 nan 0.000 0.337 97 K N 2.308 122.766 120.400 0.097 0.000 2.669 97 K HA 0.102 4.422 4.320 0.000 0.000 0.274 97 K C -0.749 175.891 176.600 0.067 0.000 1.057 97 K CA -0.090 56.239 56.287 0.071 0.000 1.001 97 K CB 1.223 33.749 32.500 0.044 0.000 1.384 97 K HN 0.616 nan 8.250 nan 0.000 0.418 98 V N 3.706 123.647 119.914 0.045 0.000 3.160 98 V HA -0.115 4.005 4.120 0.000 0.000 0.282 98 V C -0.671 175.386 176.094 -0.062 0.000 1.305 98 V CA 0.874 63.175 62.300 0.001 0.000 1.365 98 V CB -0.307 31.513 31.823 -0.006 0.000 0.790 98 V HN 0.392 nan 8.190 nan 0.000 0.420 99 V N 7.388 127.192 119.914 -0.183 0.000 2.808 99 V HA 0.471 4.591 4.120 0.000 0.000 0.308 99 V C -0.472 175.333 176.094 -0.483 0.000 1.099 99 V CA -0.754 61.339 62.300 -0.346 0.000 0.920 99 V CB 1.920 33.489 31.823 -0.424 0.000 1.014 99 V HN 0.951 nan 8.190 nan 0.000 0.425 100 L N 5.629 126.673 121.223 -0.297 0.000 2.262 100 L HA 0.609 4.949 4.340 0.000 0.000 0.288 100 L C -0.307 176.464 176.870 -0.166 0.000 1.035 100 L CA 0.338 55.062 54.840 -0.193 0.000 0.820 100 L CB 0.650 42.651 42.059 -0.097 0.000 1.204 100 L HN 0.689 nan 8.230 nan 0.000 0.424 101 K N 4.109 124.453 120.400 -0.093 0.000 2.371 101 K HA 0.360 4.680 4.320 0.000 0.000 0.251 101 K C -0.962 175.699 176.600 0.101 0.000 0.934 101 K CA -0.705 55.569 56.287 -0.022 0.000 0.798 101 K CB 1.426 33.909 32.500 -0.028 0.000 1.204 101 K HN 0.617 nan 8.250 nan 0.000 0.427 102 N N 3.649 122.359 118.700 0.017 0.000 2.406 102 N HA 0.106 4.846 4.740 0.000 0.000 0.251 102 N C -1.420 174.112 175.510 0.036 0.000 1.069 102 N CA -0.084 53.009 53.050 0.071 0.000 0.947 102 N CB 0.370 38.873 38.487 0.027 0.000 1.111 102 N HN 0.434 nan 8.380 nan 0.000 0.497 103 Y N 2.365 122.675 120.300 0.017 0.000 2.367 103 Y HA 0.140 4.690 4.550 0.000 0.000 0.342 103 Y C 0.872 176.782 175.900 0.017 0.000 0.979 103 Y CA -0.869 57.243 58.100 0.020 0.000 1.161 103 Y CB 0.905 39.368 38.460 0.006 0.000 1.155 103 Y HN 0.288 nan 8.280 nan 0.000 0.503 104 Q N 2.039 121.911 119.800 0.119 0.000 2.492 104 Q HA -0.001 4.340 4.340 0.000 0.000 0.238 104 Q C 0.138 176.209 176.000 0.120 0.000 1.045 104 Q CA 0.101 55.961 55.803 0.094 0.000 0.934 104 Q CB 0.371 29.142 28.738 0.055 0.000 1.276 104 Q HN 0.719 nan 8.270 nan 0.000 0.521 105 D N 0.530 120.993 120.400 0.105 0.000 2.686 105 D HA -0.202 4.438 4.640 0.000 0.000 0.235 105 D C 0.491 176.885 176.300 0.157 0.000 1.160 105 D CA 0.572 54.643 54.000 0.118 0.000 0.645 105 D CB -0.264 40.597 40.800 0.101 0.000 1.039 105 D HN 0.428 nan 8.370 nan 0.000 0.423 106 M N -0.884 118.817 119.600 0.168 0.000 2.514 106 M HA 0.069 4.549 4.480 0.000 0.000 0.258 106 M C 0.552 177.060 176.300 0.346 0.000 1.159 106 M CA 0.597 56.022 55.300 0.208 0.000 1.116 106 M CB 0.898 33.529 32.600 0.052 0.000 1.333 106 M HN -0.151 nan 8.290 nan 0.000 0.487 107 V N 1.231 121.321 119.914 0.294 0.000 2.531 107 V HA 0.312 4.432 4.120 0.000 0.000 0.301 107 V C -0.079 176.163 176.094 0.247 0.000 1.034 107 V CA -1.059 61.463 62.300 0.370 0.000 0.865 107 V CB 2.318 34.354 31.823 0.355 0.000 0.995 107 V HN -0.138 nan 8.190 nan 0.000 0.424 108 V N 4.923 124.997 119.914 0.266 0.000 2.446 108 V HA 0.150 4.270 4.120 0.000 0.000 0.276 108 V C 1.179 177.212 176.094 -0.103 0.000 1.030 108 V CA 0.162 62.526 62.300 0.107 0.000 1.033 108 V CB 0.776 32.687 31.823 0.146 0.000 0.993 108 V HN 0.941 nan 8.190 nan 0.000 0.477 109 E N 3.365 123.519 120.200 -0.076 0.000 2.216 109 E HA 0.213 4.563 4.350 0.000 0.000 0.192 109 E C 0.893 177.408 176.600 -0.143 0.000 0.973 109 E CA 0.784 57.098 56.400 -0.143 0.000 0.851 109 E CB 0.878 30.539 29.700 -0.064 0.000 0.804 109 E HN 0.812 nan 8.360 nan 0.000 0.477 110 G N -0.289 108.466 108.800 -0.075 0.000 2.698 110 G HA2 0.450 4.410 3.960 0.000 0.000 0.293 110 G HA3 0.450 4.410 3.960 0.000 0.000 0.293 110 G C -1.156 173.738 174.900 -0.009 0.000 1.437 110 G CA -0.537 44.532 45.100 -0.052 0.000 0.852 110 G HN 0.072 nan 8.290 nan 0.000 0.499 111 c N -0.430 118.171 118.600 0.003 0.000 2.614 111 c HA 1.075 5.645 4.570 0.000 0.000 0.320 111 c C 0.773 174.880 174.090 0.029 0.000 1.200 111 c CA 0.168 56.516 56.329 0.031 0.000 1.700 111 c CB 1.274 43.812 42.510 0.046 0.000 2.275 111 c HN 1.282 nan 8.230 nan 0.000 0.492 112 G N -0.203 108.615 108.800 0.030 0.000 2.721 112 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 112 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 112 G C -1.714 173.194 174.900 0.015 0.000 1.383 112 G CA -0.305 44.803 45.100 0.013 0.000 0.788 112 G HN 0.794 nan 8.290 nan 0.000 0.500 113 c N 0.900 119.500 118.600 -0.000 0.000 2.295 113 c HA 0.874 5.444 4.570 0.000 0.000 0.331 113 c C 0.223 174.327 174.090 0.024 0.000 1.280 113 c CA -0.799 55.536 56.329 0.009 0.000 1.746 113 c CB 0.112 42.618 42.510 -0.006 0.000 2.328 113 c HN 0.613 nan 8.230 nan 0.000 0.521 114 R N 0.000 120.524 120.500 0.039 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.132 56.100 0.054 0.000 0.921 114 R CB 0.000 30.324 30.300 0.040 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535