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 2h62_1_B 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 0.000 174.652 174.600 0.086 0.000 1.055 12 S CA 0.000 58.257 58.200 0.096 0.000 1.107 12 S CB 0.000 63.243 63.200 0.072 0.000 0.593 13 S N 1.157 116.899 115.700 0.070 0.000 2.652 13 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 13 S C 0.678 175.324 174.600 0.077 0.000 1.243 13 S CA -0.162 58.073 58.200 0.058 0.000 0.999 13 S CB 0.881 64.111 63.200 0.051 0.000 0.973 13 S HN 0.943 nan 8.310 nan 0.000 0.544 14 c N 3.163 121.797 118.600 0.057 0.000 2.419 14 c HA 0.329 4.899 4.570 -0.000 0.000 0.398 14 c C 0.314 174.455 174.090 0.085 0.000 1.498 14 c CA 0.188 56.559 56.329 0.070 0.000 1.494 14 c CB -2.185 40.345 42.510 0.032 0.000 2.485 14 c HN 1.007 nan 8.230 nan 0.000 0.608 15 K N 4.820 125.272 120.400 0.086 0.000 2.578 15 K HA 0.442 4.762 4.320 -0.000 0.000 0.287 15 K C -1.240 175.310 176.600 -0.085 0.000 1.010 15 K CA -0.973 55.296 56.287 -0.031 0.000 0.889 15 K CB 0.813 33.222 32.500 -0.150 0.000 1.514 15 K HN 0.659 nan 8.250 nan 0.000 0.424 16 R N 1.175 121.574 120.500 -0.168 0.000 2.390 16 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 16 R C -0.993 175.104 176.300 -0.338 0.000 1.070 16 R CA -0.083 55.924 56.100 -0.155 0.000 1.014 16 R CB 0.408 30.607 30.300 -0.169 0.000 1.007 16 R HN 0.643 nan 8.270 nan 0.000 0.466 17 H N 3.056 121.946 119.070 -0.300 0.000 2.710 17 H HA 0.396 4.952 4.556 0.000 0.000 0.361 17 H C -2.148 173.082 175.328 -0.163 0.000 1.175 17 H CA -1.918 53.908 56.048 -0.371 0.000 1.206 17 H CB 1.572 30.821 29.762 -0.855 0.000 1.750 17 H HN 0.499 nan 8.280 nan 0.000 0.553 18 P HA 0.156 nan 4.420 nan 0.000 0.275 18 P C -1.070 176.302 177.300 0.121 0.000 1.228 18 P CA -0.280 62.909 63.100 0.148 0.000 0.786 18 P CB 1.255 33.031 31.700 0.127 0.000 0.927 19 L N 3.687 124.887 121.223 -0.037 0.000 2.845 19 L HA 0.331 4.671 4.340 -0.000 0.000 0.253 19 L C -1.957 174.751 176.870 -0.270 0.000 0.959 19 L CA -0.777 54.041 54.840 -0.037 0.000 1.001 19 L CB 0.722 42.848 42.059 0.113 0.000 1.374 19 L HN 0.256 nan 8.230 nan 0.000 0.469 20 Y N 4.761 124.839 120.300 -0.371 0.000 2.326 20 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 20 Y C -0.682 174.918 175.900 -0.501 0.000 1.023 20 Y CA -0.496 57.234 58.100 -0.617 0.000 1.143 20 Y CB 1.404 39.496 38.460 -0.614 0.000 1.183 20 Y HN 0.347 nan 8.280 nan 0.000 0.485 21 V N 7.196 126.348 119.914 -1.269 0.000 2.334 21 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 21 V C -0.232 175.199 176.094 -1.105 0.000 1.040 21 V CA -0.724 61.020 62.300 -0.927 0.000 0.866 21 V CB 0.774 32.161 31.823 -0.727 0.000 1.019 21 V HN 0.716 nan 8.190 nan 0.000 0.468 22 D N 4.145 124.160 120.400 -0.641 0.000 2.295 22 D HA 0.151 4.791 4.640 -0.000 0.000 0.248 22 D C 0.724 176.928 176.300 -0.161 0.000 1.154 22 D CA -0.288 53.488 54.000 -0.373 0.000 0.857 22 D CB 1.099 41.867 40.800 -0.053 0.000 1.117 22 D HN 0.308 nan 8.370 nan 0.000 0.468 23 F N 1.790 121.684 119.950 -0.092 0.000 2.269 23 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 23 F C 2.696 178.485 175.800 -0.020 0.000 1.082 23 F CA 0.845 58.836 58.000 -0.016 0.000 1.360 23 F CB -1.067 38.015 39.000 0.138 0.000 1.041 23 F HN 0.414 nan 8.300 nan 0.000 0.512 24 S N -1.014 114.779 115.700 0.156 0.000 2.489 24 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 24 S C 1.436 176.042 174.600 0.010 0.000 0.995 24 S CA 1.029 59.276 58.200 0.079 0.000 0.934 24 S CB -0.312 62.927 63.200 0.066 0.000 0.771 24 S HN 0.220 nan 8.310 nan 0.000 0.522 25 D N 1.403 121.789 120.400 -0.024 0.000 2.323 25 D HA 0.063 4.703 4.640 -0.000 0.000 0.209 25 D C 1.545 177.772 176.300 -0.122 0.000 0.973 25 D CA 0.975 54.933 54.000 -0.071 0.000 0.874 25 D CB 0.572 41.319 40.800 -0.090 0.000 0.930 25 D HN 0.556 nan 8.370 nan 0.000 0.521 26 V N -3.770 116.044 119.914 -0.167 0.000 3.176 26 V HA 0.540 4.660 4.120 -0.000 0.000 0.332 26 V C 1.074 177.021 176.094 -0.245 0.000 1.414 26 V CA 0.078 62.202 62.300 -0.293 0.000 1.133 26 V CB 0.069 31.545 31.823 -0.577 0.000 1.088 26 V HN 0.084 nan 8.190 nan 0.000 0.473 27 G N -0.097 108.645 108.800 -0.096 0.000 2.295 27 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 27 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 27 G C -0.075 174.871 174.900 0.076 0.000 1.055 27 G CA 0.704 45.777 45.100 -0.046 0.000 0.922 27 G HN 0.629 nan 8.290 nan 0.000 0.503 28 W N 0.011 121.208 121.300 -0.171 0.000 2.975 28 W HA 0.190 4.850 4.660 -0.000 0.000 0.316 28 W C 1.842 178.282 176.519 -0.131 0.000 1.131 28 W CA 0.091 57.297 57.345 -0.233 0.000 1.624 28 W CB -0.431 28.820 29.460 -0.348 0.000 1.038 28 W HN 0.518 nan 8.180 nan 0.000 0.571 29 N N 0.313 119.128 118.700 0.192 0.000 2.453 29 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 29 N C 0.630 176.210 175.510 0.117 0.000 1.041 29 N CA 1.325 54.482 53.050 0.177 0.000 0.900 29 N CB -0.609 37.981 38.487 0.173 0.000 0.961 29 N HN 0.124 nan 8.380 nan 0.000 0.443 30 D N -0.759 119.675 120.400 0.055 0.000 2.323 30 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 30 D C 0.985 177.422 176.300 0.229 0.000 0.973 30 D CA 0.432 54.475 54.000 0.073 0.000 0.874 30 D CB -0.061 40.725 40.800 -0.024 0.000 0.930 30 D HN 0.351 nan 8.370 nan 0.000 0.521 31 W N 0.798 122.077 121.300 -0.034 0.000 2.630 31 W HA 0.317 4.977 4.660 -0.000 0.000 0.275 31 W C 0.838 177.294 176.519 -0.106 0.000 1.192 31 W CA -0.395 56.893 57.345 -0.094 0.000 1.410 31 W CB -0.104 29.245 29.460 -0.185 0.000 1.075 31 W HN -0.220 nan 8.180 nan 0.000 0.581 32 I N 1.226 121.869 120.570 0.120 0.000 2.312 32 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 32 I C 1.110 177.291 176.117 0.106 0.000 1.031 32 I CA -0.372 60.944 61.300 0.027 0.000 1.293 32 I CB 1.657 39.565 38.000 -0.154 0.000 1.403 32 I HN -0.369 nan 8.210 nan 0.000 0.484 33 V N 5.865 125.835 119.914 0.092 0.000 2.453 33 V HA 0.031 4.151 4.120 -0.000 0.000 0.247 33 V C 0.918 177.089 176.094 0.128 0.000 1.048 33 V CA 1.351 63.712 62.300 0.102 0.000 1.049 33 V CB -0.423 31.444 31.823 0.073 0.000 0.672 33 V HN 0.866 nan 8.190 nan 0.000 0.457 34 A N -0.455 122.451 122.820 0.144 0.000 2.594 34 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 34 A C -3.048 174.662 177.584 0.210 0.000 1.061 34 A CA -1.082 51.057 52.037 0.169 0.000 0.689 34 A CB 1.431 20.503 19.000 0.119 0.000 1.280 34 A HN 0.024 nan 8.150 nan 0.000 0.406 35 P HA 0.401 nan 4.420 nan 0.000 0.282 35 P C -2.281 175.179 177.300 0.267 0.000 1.287 35 P CA -1.200 62.026 63.100 0.211 0.000 0.792 35 P CB 0.507 32.301 31.700 0.158 0.000 1.163 36 P HA 0.119 nan 4.420 nan 0.000 0.229 36 P C 0.570 177.739 177.300 -0.219 0.000 1.160 36 P CA 1.084 64.246 63.100 0.103 0.000 0.777 36 P CB -0.119 31.636 31.700 0.090 0.000 0.814 37 G N -1.715 106.729 108.800 -0.594 0.000 2.321 37 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 37 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 37 G C -2.251 172.234 174.900 -0.691 0.000 1.287 37 G CA -0.597 43.688 45.100 -1.359 0.000 0.846 37 G HN 0.054 nan 8.290 nan 0.000 0.508 38 Y N -1.531 118.126 120.300 -1.072 0.000 2.677 38 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 38 Y C -1.218 174.336 175.900 -0.575 0.000 1.196 38 Y CA -1.586 56.227 58.100 -0.478 0.000 1.059 38 Y CB 0.712 39.067 38.460 -0.175 0.000 1.315 38 Y HN 0.652 nan 8.280 nan 0.000 0.455 39 H N 2.113 121.055 119.070 -0.213 0.000 2.846 39 H HA 0.561 5.117 4.556 0.000 0.000 0.278 39 H C 0.175 175.162 175.328 -0.567 0.000 1.117 39 H CA 0.684 56.446 56.048 -0.476 0.000 1.406 39 H CB 1.736 31.286 29.762 -0.352 0.000 1.445 39 H HN 0.911 nan 8.280 nan 0.000 0.469 40 A N 4.296 126.657 122.820 -0.765 0.000 2.014 40 A HA 0.184 4.504 4.320 -0.000 0.000 0.210 40 A C 0.233 177.868 177.584 0.084 0.000 1.188 40 A CA -0.100 51.746 52.037 -0.318 0.000 0.731 40 A CB 0.019 18.733 19.000 -0.478 0.000 0.858 40 A HN 0.681 nan 8.150 nan 0.000 0.464 41 F N -3.187 116.789 119.950 0.044 0.000 2.182 41 F HA -0.112 4.415 4.527 0.000 0.000 0.318 41 F C -0.040 175.873 175.800 0.188 0.000 0.140 41 F CA 1.304 59.360 58.000 0.093 0.000 0.912 41 F CB -1.146 37.890 39.000 0.059 0.000 4.133 41 F HN 0.723 nan 8.300 nan 0.000 0.139 42 Y N -2.393 118.088 120.300 0.303 0.000 2.656 42 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 42 Y C -1.233 174.828 175.900 0.267 0.000 1.179 42 Y CA -2.026 56.200 58.100 0.211 0.000 1.050 42 Y CB 1.047 39.576 38.460 0.115 0.000 1.308 42 Y HN 0.775 nan 8.280 nan 0.000 0.456 43 c N 3.026 121.858 118.600 0.388 0.000 2.411 43 c HA 0.745 5.315 4.570 -0.000 0.000 0.330 43 c C -0.723 173.646 174.090 0.465 0.000 1.224 43 c CA -0.077 56.437 56.329 0.308 0.000 1.770 43 c CB 0.335 42.970 42.510 0.210 0.000 2.297 43 c HN 0.961 nan 8.230 nan 0.000 0.507 44 H N -0.036 119.213 119.070 0.299 0.000 3.068 44 H HA 0.583 5.138 4.556 -0.000 0.000 0.342 44 H C -0.335 175.141 175.328 0.246 0.000 1.284 44 H CA 0.807 56.991 56.048 0.226 0.000 1.181 44 H CB 2.054 31.898 29.762 0.136 0.000 1.898 44 H HN 1.094 nan 8.280 nan 0.000 0.540 45 G N 2.229 110.876 108.800 -0.254 0.000 2.334 45 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.566 45 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.566 45 G C -1.177 173.666 174.900 -0.095 0.000 1.413 45 G CA -0.598 44.468 45.100 -0.057 0.000 0.993 45 G HN 0.632 nan 8.290 nan 0.000 0.642 46 E N -0.927 119.253 120.200 -0.033 0.000 2.373 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 46 E C -0.165 176.430 176.600 -0.009 0.000 1.032 46 E CA -0.363 56.023 56.400 -0.022 0.000 0.889 46 E CB 0.485 30.188 29.700 0.004 0.000 0.984 46 E HN 0.524 nan 8.360 nan 0.000 0.425 47 c N 7.767 126.362 118.600 -0.008 0.000 2.146 47 c HA 0.421 4.991 4.570 -0.000 0.000 0.338 47 c C -1.929 172.168 174.090 0.012 0.000 1.074 47 c CA -1.283 55.043 56.329 -0.005 0.000 1.527 47 c CB -0.652 41.857 42.510 -0.002 0.000 1.915 47 c HN 0.610 nan 8.230 nan 0.000 0.453 48 P HA 0.403 nan 4.420 nan 0.000 0.287 48 P C -0.983 176.347 177.300 0.050 0.000 1.296 48 P CA -0.594 62.531 63.100 0.041 0.000 0.811 48 P CB 1.090 32.806 31.700 0.028 0.000 1.211 49 F N 2.056 121.998 119.950 -0.014 0.000 2.410 49 F HA 0.484 5.011 4.527 -0.000 0.000 0.349 49 F C -1.937 173.856 175.800 -0.012 0.000 1.117 49 F CA -2.051 55.939 58.000 -0.017 0.000 1.104 49 F CB 0.412 39.402 39.000 -0.016 0.000 1.122 49 F HN 0.184 nan 8.300 nan 0.000 0.483 50 P HA 0.358 nan 4.420 nan 0.000 0.284 50 P C -1.413 175.640 177.300 -0.411 0.000 1.287 50 P CA -0.644 61.793 63.100 -1.104 0.000 0.824 50 P CB 1.675 32.694 31.700 -1.135 0.000 1.180 51 L N 0.821 121.877 121.223 -0.278 0.000 2.261 51 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 51 L C 0.944 177.688 176.870 -0.209 0.000 1.059 51 L CA -0.688 54.040 54.840 -0.186 0.000 0.816 51 L CB 0.659 42.651 42.059 -0.112 0.000 1.191 51 L HN 0.501 nan 8.230 nan 0.000 0.431 52 A N 2.331 125.005 122.820 -0.243 0.000 2.327 52 A HA 0.025 4.345 4.320 -0.000 0.000 0.255 52 A C 1.248 178.684 177.584 -0.246 0.000 1.099 52 A CA -0.237 51.668 52.037 -0.220 0.000 0.801 52 A CB 0.310 19.213 19.000 -0.163 0.000 1.062 52 A HN 0.849 nan 8.150 nan 0.000 0.496 53 D N 0.112 120.440 120.400 -0.120 0.000 2.126 53 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 53 D C 1.504 177.760 176.300 -0.073 0.000 1.001 53 D CA 2.183 56.145 54.000 -0.065 0.000 0.841 53 D CB -0.284 40.519 40.800 0.005 0.000 0.949 53 D HN 0.823 nan 8.370 nan 0.000 0.446 54 H N 0.079 119.129 119.070 -0.033 0.000 2.561 54 H HA -0.031 4.525 4.556 -0.000 0.000 0.278 54 H C 2.009 177.321 175.328 -0.027 0.000 1.014 54 H CA 0.290 56.319 56.048 -0.032 0.000 1.211 54 H CB -0.565 29.174 29.762 -0.039 0.000 1.365 54 H HN 0.271 nan 8.280 nan 0.000 0.594 55 L N 0.693 121.684 121.223 -0.387 0.000 2.591 55 L HA 0.003 4.343 4.340 -0.000 0.000 0.228 55 L C 0.268 177.080 176.870 -0.096 0.000 1.133 55 L CA -0.125 54.579 54.840 -0.227 0.000 0.880 55 L CB -0.327 41.567 42.059 -0.274 0.000 1.033 55 L HN 0.124 nan 8.230 nan 0.000 0.450 56 N N 1.920 120.577 118.700 -0.073 0.000 2.718 56 N HA -0.169 4.571 4.740 -0.000 0.000 0.268 56 N C 0.320 175.818 175.510 -0.020 0.000 0.965 56 N CA 1.066 54.097 53.050 -0.031 0.000 0.817 56 N CB -0.668 37.815 38.487 -0.006 0.000 0.914 56 N HN 0.480 nan 8.380 nan 0.000 0.558 57 S N -1.148 114.534 115.700 -0.031 0.000 2.586 57 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 57 S C 0.898 175.504 174.600 0.009 0.000 1.281 57 S CA -0.475 57.719 58.200 -0.010 0.000 1.035 57 S CB 1.781 64.968 63.200 -0.022 0.000 0.962 57 S HN 0.311 nan 8.310 nan 0.000 0.512 58 T N 1.519 116.092 114.554 0.032 0.000 2.813 58 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 58 T C 1.114 175.845 174.700 0.053 0.000 1.036 58 T CA -0.687 61.441 62.100 0.048 0.000 1.044 58 T CB 0.109 69.023 68.868 0.075 0.000 0.993 58 T HN 0.628 nan 8.240 nan 0.000 0.535 59 N N 0.162 118.894 118.700 0.054 0.000 2.149 59 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 59 N C 1.698 177.237 175.510 0.048 0.000 1.019 59 N CA 1.134 54.211 53.050 0.044 0.000 0.857 59 N CB -0.715 37.797 38.487 0.042 0.000 0.997 59 N HN 0.737 nan 8.380 nan 0.000 0.426 60 H N 0.915 119.993 119.070 0.013 0.000 2.321 60 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 60 H C 1.718 177.057 175.328 0.017 0.000 1.087 60 H CA 1.713 57.770 56.048 0.015 0.000 1.319 60 H CB 0.145 29.915 29.762 0.013 0.000 1.379 60 H HN 0.187 nan 8.280 nan 0.000 0.501 61 A N 1.088 123.972 122.820 0.106 0.000 1.933 61 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 61 A C 2.776 180.358 177.584 -0.003 0.000 1.175 61 A CA 1.338 53.410 52.037 0.059 0.000 0.628 61 A CB -0.744 18.297 19.000 0.069 0.000 0.814 61 A HN 0.443 nan 8.150 nan 0.000 0.444 62 I N -0.566 120.005 120.570 0.002 0.000 2.179 62 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 62 I C 2.374 178.489 176.117 -0.004 0.000 1.088 62 I CA 1.242 62.552 61.300 0.018 0.000 1.357 62 I CB -0.304 37.712 38.000 0.026 0.000 1.051 62 I HN 0.162 nan 8.210 nan 0.000 0.409 63 V N 0.360 120.233 119.914 -0.068 0.000 2.343 63 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 63 V C 2.449 178.461 176.094 -0.137 0.000 1.051 63 V CA 2.084 64.322 62.300 -0.105 0.000 1.036 63 V CB -0.731 31.004 31.823 -0.146 0.000 0.654 63 V HN 0.514 nan 8.190 nan 0.000 0.451 64 Q N -0.382 119.289 119.800 -0.214 0.000 2.124 64 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 64 Q C 2.229 178.198 176.000 -0.052 0.000 0.977 64 Q CA 2.219 57.930 55.803 -0.154 0.000 0.850 64 Q CB -0.159 28.491 28.738 -0.146 0.000 0.901 64 Q HN 0.688 nan 8.270 nan 0.000 0.429 65 T N 1.074 115.620 114.554 -0.012 0.000 2.746 65 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 65 T C 1.760 176.473 174.700 0.022 0.000 1.039 65 T CA 1.190 63.315 62.100 0.042 0.000 1.142 65 T CB -0.165 68.770 68.868 0.112 0.000 0.866 65 T HN 0.236 nan 8.240 nan 0.000 0.444 66 L N 0.576 121.797 121.223 -0.003 0.000 2.056 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 66 L C 2.649 179.464 176.870 -0.092 0.000 1.078 66 L CA 0.767 55.553 54.840 -0.091 0.000 0.749 66 L CB -0.542 41.463 42.059 -0.090 0.000 0.901 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 V N 0.268 120.142 119.914 -0.068 0.000 2.358 67 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 67 V C 2.353 178.420 176.094 -0.046 0.000 1.047 67 V CA 2.017 64.281 62.300 -0.059 0.000 1.035 67 V CB -0.775 31.015 31.823 -0.055 0.000 0.658 67 V HN 0.613 nan 8.190 nan 0.000 0.452 68 N N 0.873 119.552 118.700 -0.034 0.000 2.149 68 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 68 N C 2.017 177.510 175.510 -0.028 0.000 1.019 68 N CA 1.983 55.021 53.050 -0.020 0.000 0.857 68 N CB -0.017 38.468 38.487 -0.002 0.000 0.997 68 N HN 0.603 nan 8.380 nan 0.000 0.426 69 S N -0.421 115.249 115.700 -0.049 0.000 2.447 69 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 69 S C 2.070 176.626 174.600 -0.072 0.000 1.006 69 S CA 0.827 58.986 58.200 -0.069 0.000 0.957 69 S CB -0.219 62.897 63.200 -0.140 0.000 0.773 69 S HN 0.132 nan 8.310 nan 0.000 0.507 70 V N 1.581 121.453 119.914 -0.070 0.000 2.500 70 V HA 0.212 4.332 4.120 -0.000 0.000 0.243 70 V C 0.756 176.827 176.094 -0.039 0.000 1.039 70 V CA 1.143 63.408 62.300 -0.060 0.000 1.053 70 V CB -0.704 31.082 31.823 -0.062 0.000 0.695 70 V HN 0.633 nan 8.190 nan 0.000 0.463 71 N N -0.711 117.969 118.700 -0.032 0.000 2.540 71 N HA 0.174 4.914 4.740 -0.000 0.000 0.275 71 N C 0.400 175.901 175.510 -0.014 0.000 1.053 71 N CA 0.028 53.066 53.050 -0.021 0.000 0.876 71 N CB 1.791 40.267 38.487 -0.018 0.000 1.284 71 N HN -0.063 nan 8.380 nan 0.000 0.518 72 S N 2.183 117.876 115.700 -0.010 0.000 2.500 72 S HA -0.056 4.414 4.470 -0.000 0.000 0.239 72 S C 1.488 176.088 174.600 0.000 0.000 0.989 72 S CA 0.582 58.779 58.200 -0.004 0.000 0.951 72 S CB 0.013 63.212 63.200 -0.002 0.000 0.759 72 S HN 0.510 nan 8.310 nan 0.000 0.523 73 K N 0.917 121.316 120.400 -0.001 0.000 2.283 73 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 73 K C 0.434 177.038 176.600 0.006 0.000 1.048 73 K CA 0.496 56.785 56.287 0.003 0.000 0.948 73 K CB -0.180 32.321 32.500 0.002 0.000 0.742 73 K HN 0.330 nan 8.250 nan 0.000 0.458 74 I N 3.244 123.816 120.570 0.003 0.000 2.325 74 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 74 I C -2.297 173.826 176.117 0.010 0.000 1.019 74 I CA -3.485 57.820 61.300 0.007 0.000 1.302 74 I CB 0.568 38.568 38.000 -0.000 0.000 1.401 74 I HN -0.223 nan 8.210 nan 0.000 0.485 75 P HA 0.128 nan 4.420 nan 0.000 0.271 75 P C -0.242 177.071 177.300 0.021 0.000 1.233 75 P CA -0.275 62.836 63.100 0.020 0.000 0.789 75 P CB 0.740 32.456 31.700 0.026 0.000 0.951 76 K N 0.633 121.045 120.400 0.020 0.000 2.102 76 K HA 0.535 4.855 4.320 -0.000 0.000 0.244 76 K C 0.448 177.064 176.600 0.028 0.000 1.021 76 K CA -0.701 55.599 56.287 0.022 0.000 0.913 76 K CB 0.276 32.787 32.500 0.019 0.000 1.062 76 K HN 0.475 nan 8.250 nan 0.000 0.485 77 A N 0.397 123.235 122.820 0.031 0.000 2.366 77 A HA 0.114 4.434 4.320 -0.000 0.000 0.250 77 A C -0.342 177.258 177.584 0.026 0.000 1.099 77 A CA -0.316 51.745 52.037 0.040 0.000 0.794 77 A CB 0.327 19.351 19.000 0.040 0.000 1.056 77 A HN 0.745 nan 8.150 nan 0.000 0.499 78 C N -0.080 119.239 119.300 0.031 0.000 2.456 78 C HA 0.552 5.012 4.460 -0.000 0.000 0.325 78 C C 0.388 175.392 174.990 0.022 0.000 1.217 78 C CA -0.744 58.285 59.018 0.019 0.000 1.687 78 C CB 0.229 27.987 27.740 0.030 0.000 2.270 78 C HN 0.929 nan 8.230 nan 0.000 0.499 79 c N 6.969 125.574 118.600 0.008 0.000 2.464 79 c HA 0.685 5.255 4.570 -0.000 0.000 0.370 79 c C 0.184 174.319 174.090 0.074 0.000 1.267 79 c CA 0.181 56.529 56.329 0.032 0.000 1.781 79 c CB -1.961 40.558 42.510 0.015 0.000 2.431 79 c HN 0.849 nan 8.230 nan 0.000 0.556 80 V N 3.881 123.842 119.914 0.079 0.000 3.182 80 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 80 V C -3.002 173.150 176.094 0.096 0.000 1.240 80 V CA -2.446 59.914 62.300 0.100 0.000 1.063 80 V CB 1.506 33.378 31.823 0.082 0.000 1.076 80 V HN 0.548 nan 8.190 nan 0.000 0.446 81 P HA 0.291 nan 4.420 nan 0.000 0.271 81 P C 0.566 177.910 177.300 0.073 0.000 1.226 81 P CA 0.377 63.535 63.100 0.098 0.000 0.765 81 P CB 0.815 32.587 31.700 0.120 0.000 0.835 82 T N -0.735 113.853 114.554 0.057 0.000 3.023 82 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 82 T C 0.247 174.973 174.700 0.043 0.000 1.038 82 T CA 0.012 62.139 62.100 0.045 0.000 0.962 82 T CB 0.161 69.048 68.868 0.032 0.000 1.018 82 T HN 0.405 nan 8.240 nan 0.000 0.521 83 E N 0.455 120.684 120.200 0.048 0.000 2.311 83 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 83 E C -1.798 174.841 176.600 0.065 0.000 0.905 83 E CA -0.672 55.756 56.400 0.047 0.000 0.778 83 E CB 1.720 31.439 29.700 0.031 0.000 1.240 83 E HN 0.277 nan 8.360 nan 0.000 0.410 84 L N 2.041 123.311 121.223 0.078 0.000 2.333 84 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 84 L C -0.231 176.700 176.870 0.101 0.000 1.014 84 L CA -0.787 54.117 54.840 0.107 0.000 0.820 84 L CB 2.181 44.312 42.059 0.121 0.000 1.352 84 L HN 0.617 nan 8.230 nan 0.000 0.421 85 S N 0.084 115.860 115.700 0.126 0.000 2.671 85 S HA 0.906 5.376 4.470 -0.000 0.000 0.299 85 S C -0.568 174.105 174.600 0.123 0.000 1.116 85 S CA -0.735 57.532 58.200 0.111 0.000 0.912 85 S CB 1.992 65.257 63.200 0.108 0.000 1.130 85 S HN 0.728 nan 8.310 nan 0.000 0.501 86 A N 0.690 123.569 122.820 0.099 0.000 2.269 86 A HA 0.889 5.209 4.320 -0.000 0.000 0.319 86 A C -0.089 177.546 177.584 0.085 0.000 1.110 86 A CA -1.020 51.073 52.037 0.094 0.000 0.847 86 A CB 0.021 19.065 19.000 0.073 0.000 1.161 86 A HN 1.451 nan 8.150 nan 0.000 0.497 87 I N -1.706 118.910 120.570 0.076 0.000 2.752 87 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 87 I C -0.178 176.007 176.117 0.114 0.000 1.219 87 I CA -0.625 60.706 61.300 0.052 0.000 1.030 87 I CB 2.242 40.198 38.000 -0.072 0.000 1.259 87 I HN 0.588 nan 8.210 nan 0.000 0.423 88 S N 5.870 121.635 115.700 0.108 0.000 2.632 88 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 88 S C -0.382 174.312 174.600 0.157 0.000 1.260 88 S CA -0.697 57.591 58.200 0.145 0.000 1.010 88 S CB 1.364 64.618 63.200 0.089 0.000 0.965 88 S HN 0.738 nan 8.310 nan 0.000 0.534 89 M N 1.397 121.125 119.600 0.214 0.000 2.531 89 M HA 0.423 4.903 4.480 -0.000 0.000 0.286 89 M C -1.835 174.546 176.300 0.134 0.000 1.232 89 M CA -0.755 54.633 55.300 0.145 0.000 0.877 89 M CB 2.059 34.657 32.600 -0.003 0.000 1.726 89 M HN 0.548 nan 8.290 nan 0.000 0.463 90 L N 2.319 123.597 121.223 0.093 0.000 2.272 90 L HA 0.768 5.107 4.340 -0.000 0.000 0.289 90 L C -0.647 176.249 176.870 0.044 0.000 1.032 90 L CA 0.159 55.038 54.840 0.066 0.000 0.810 90 L CB 0.957 43.056 42.059 0.067 0.000 1.205 90 L HN 0.688 nan 8.230 nan 0.000 0.422 91 Y N 3.096 123.408 120.300 0.020 0.000 2.598 91 Y HA 0.828 5.378 4.550 -0.000 0.000 0.340 91 Y C -0.352 175.535 175.900 -0.020 0.000 1.038 91 Y CA -1.160 56.933 58.100 -0.011 0.000 1.100 91 Y CB 1.149 39.578 38.460 -0.051 0.000 1.281 91 Y HN 0.780 nan 8.280 nan 0.000 0.488 92 L N 1.199 122.404 121.223 -0.030 0.000 2.276 92 L HA 0.702 5.042 4.340 -0.000 0.000 0.286 92 L C 0.054 176.887 176.870 -0.062 0.000 1.061 92 L CA -0.653 54.170 54.840 -0.028 0.000 0.807 92 L CB -0.382 41.675 42.059 -0.002 0.000 1.177 92 L HN 1.543 nan 8.230 nan 0.000 0.429 93 D N 1.740 122.110 120.400 -0.050 0.000 2.329 93 D HA 0.540 5.180 4.640 -0.000 0.000 0.246 93 D C 0.706 176.975 176.300 -0.053 0.000 1.111 93 D CA 0.230 54.193 54.000 -0.062 0.000 0.941 93 D CB 0.725 41.496 40.800 -0.048 0.000 1.169 93 D HN 1.548 nan 8.370 nan 0.000 0.441 94 E N -0.409 119.755 120.200 -0.060 0.000 2.053 94 E HA 0.357 4.707 4.350 -0.000 0.000 0.297 94 E C 0.386 176.967 176.600 -0.031 0.000 1.173 94 E CA 0.406 56.779 56.400 -0.046 0.000 1.219 94 E CB -0.908 28.762 29.700 -0.051 0.000 1.103 94 E HN 0.621 nan 8.360 nan 0.000 0.476 95 N N 0.188 118.874 118.700 -0.023 0.000 1.926 95 N HA -0.104 4.636 4.740 -0.000 0.000 0.236 95 N C 0.207 175.710 175.510 -0.010 0.000 1.483 95 N CA 0.754 53.794 53.050 -0.016 0.000 0.857 95 N CB -0.028 38.447 38.487 -0.019 0.000 1.084 95 N HN 0.410 nan 8.380 nan 0.000 0.647 96 E N 0.080 120.274 120.200 -0.010 0.000 2.694 96 E HA -0.244 4.106 4.350 -0.000 0.000 0.272 96 E C -1.198 175.400 176.600 -0.003 0.000 1.040 96 E CA 0.538 56.937 56.400 -0.002 0.000 0.809 96 E CB -0.858 28.844 29.700 0.004 0.000 1.389 96 E HN 0.220 nan 8.360 nan 0.000 0.413 97 K N 0.486 120.880 120.400 -0.011 0.000 2.264 97 K HA 0.496 4.816 4.320 -0.000 0.000 0.277 97 K C -0.163 176.431 176.600 -0.011 0.000 1.067 97 K CA 0.392 56.673 56.287 -0.011 0.000 0.900 97 K CB 1.414 33.904 32.500 -0.017 0.000 1.124 97 K HN 0.272 nan 8.250 nan 0.000 0.469 98 V N 4.920 124.833 119.914 -0.002 0.000 2.425 98 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 98 V C -0.004 176.089 176.094 -0.002 0.000 1.017 98 V CA 0.024 62.326 62.300 0.004 0.000 1.062 98 V CB 0.320 32.152 31.823 0.015 0.000 0.997 98 V HN 0.437 nan 8.190 nan 0.000 0.476 99 V N 6.107 126.015 119.914 -0.009 0.000 2.435 99 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 99 V C -0.044 176.048 176.094 -0.002 0.000 1.030 99 V CA -0.821 61.470 62.300 -0.015 0.000 0.881 99 V CB 1.455 33.256 31.823 -0.036 0.000 0.983 99 V HN 0.856 nan 8.190 nan 0.000 0.445 100 L N 5.558 126.781 121.223 -0.002 0.000 2.275 100 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 100 L C -0.249 176.614 176.870 -0.011 0.000 1.046 100 L CA 0.412 55.260 54.840 0.013 0.000 0.805 100 L CB 0.681 42.749 42.059 0.015 0.000 1.193 100 L HN 0.627 nan 8.230 nan 0.000 0.426 101 K N 3.764 124.167 120.400 0.005 0.000 2.422 101 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 101 K C -1.322 175.216 176.600 -0.105 0.000 0.933 101 K CA -0.738 55.487 56.287 -0.103 0.000 0.798 101 K CB 1.796 34.171 32.500 -0.209 0.000 1.238 101 K HN 0.680 nan 8.250 nan 0.000 0.428 102 N N 1.972 120.556 118.700 -0.194 0.000 2.479 102 N HA 0.239 4.979 4.740 -0.000 0.000 0.285 102 N C -1.681 173.638 175.510 -0.319 0.000 1.075 102 N CA 0.034 53.015 53.050 -0.115 0.000 0.967 102 N CB 0.384 38.831 38.487 -0.068 0.000 1.137 102 N HN 0.341 nan 8.380 nan 0.000 0.472 103 Y N 1.630 121.908 120.300 -0.036 0.000 2.331 103 Y HA 0.325 4.875 4.550 -0.000 0.000 0.334 103 Y C 0.342 176.237 175.900 -0.008 0.000 0.960 103 Y CA -0.830 57.250 58.100 -0.034 0.000 1.130 103 Y CB 1.307 39.734 38.460 -0.054 0.000 1.164 103 Y HN 0.325 nan 8.280 nan 0.000 0.458 104 Q N 1.556 121.418 119.800 0.104 0.000 2.318 104 Q HA 0.123 4.463 4.340 -0.000 0.000 0.222 104 Q C -0.028 176.047 176.000 0.124 0.000 1.003 104 Q CA -0.128 55.730 55.803 0.092 0.000 0.936 104 Q CB 0.498 29.268 28.738 0.053 0.000 1.204 104 Q HN 0.716 nan 8.270 nan 0.000 0.524 105 D N 0.407 120.876 120.400 0.115 0.000 2.686 105 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 105 D C 0.563 176.968 176.300 0.175 0.000 1.160 105 D CA 0.576 54.656 54.000 0.133 0.000 0.645 105 D CB -0.270 40.600 40.800 0.117 0.000 1.039 105 D HN 0.415 nan 8.370 nan 0.000 0.423 106 M N -1.034 118.680 119.600 0.190 0.000 2.534 106 M HA 0.067 4.547 4.480 -0.000 0.000 0.263 106 M C 0.799 177.349 176.300 0.417 0.000 1.152 106 M CA 0.623 56.074 55.300 0.251 0.000 1.145 106 M CB 0.627 33.268 32.600 0.069 0.000 1.333 106 M HN -0.152 nan 8.290 nan 0.000 0.477 107 V N 1.329 121.458 119.914 0.358 0.000 2.495 107 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 107 V C -0.058 176.224 176.094 0.312 0.000 1.031 107 V CA -0.957 61.599 62.300 0.426 0.000 0.871 107 V CB 2.407 34.481 31.823 0.419 0.000 0.988 107 V HN -0.117 nan 8.190 nan 0.000 0.432 108 V N 4.825 124.948 119.914 0.348 0.000 2.470 108 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 108 V C 1.003 177.135 176.094 0.064 0.000 1.040 108 V CA 0.090 62.514 62.300 0.206 0.000 1.008 108 V CB 1.034 32.987 31.823 0.217 0.000 0.990 108 V HN 0.935 nan 8.190 nan 0.000 0.477 109 E N 3.193 123.410 120.200 0.027 0.000 2.290 109 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 109 E C 0.833 177.390 176.600 -0.072 0.000 0.948 109 E CA 0.675 57.049 56.400 -0.043 0.000 0.895 109 E CB 1.203 30.907 29.700 0.007 0.000 0.865 109 E HN 0.797 nan 8.360 nan 0.000 0.486 110 G N -0.186 108.600 108.800 -0.023 0.000 2.718 110 G HA2 0.456 4.416 3.960 -0.000 0.000 0.295 110 G HA3 0.456 4.416 3.960 -0.000 0.000 0.295 110 G C -1.056 173.854 174.900 0.016 0.000 1.421 110 G CA -0.471 44.618 45.100 -0.018 0.000 0.902 110 G HN 0.047 nan 8.290 nan 0.000 0.501 111 c N -0.058 118.555 118.600 0.022 0.000 2.493 111 c HA 1.069 5.639 4.570 -0.000 0.000 0.326 111 c C 0.805 174.921 174.090 0.044 0.000 1.200 111 c CA 0.231 56.589 56.329 0.047 0.000 1.739 111 c CB 1.129 43.673 42.510 0.057 0.000 2.300 111 c HN 1.254 nan 8.230 nan 0.000 0.500 112 G N 0.098 108.921 108.800 0.037 0.000 2.663 112 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 112 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 112 G C -1.769 173.137 174.900 0.011 0.000 1.372 112 G CA -0.292 44.812 45.100 0.008 0.000 0.781 112 G HN 0.757 nan 8.290 nan 0.000 0.491 113 c N 1.060 119.655 118.600 -0.009 0.000 2.273 113 c HA 0.859 5.429 4.570 -0.000 0.000 0.328 113 c C 0.292 174.395 174.090 0.022 0.000 1.275 113 c CA -0.817 55.514 56.329 0.004 0.000 1.704 113 c CB -0.068 42.433 42.510 -0.014 0.000 2.326 113 c HN 0.576 nan 8.230 nan 0.000 0.517 114 R N 0.000 120.523 120.500 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 56.134 56.100 0.057 0.000 0.921 114 R CB 0.000 30.328 30.300 0.046 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535