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 3hh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFGLDcDEHS TESRccRYPL TVDFEAFGWD WIIAPKRYKA NYcSGEcEFV DATA SEQUENCE FLQKYPHTHL VHQANPRGSA GPCcTPTKMS PINMLYFNGK EQIIYGKIPA DATA SEQUENCE MVVDRcGcS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.153 176.300 -0.245 0.000 2.045 1 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 1 D CB 0.000 40.661 40.800 -0.232 0.000 0.688 2 F N 1.221 121.158 119.950 -0.022 0.000 2.746 2 F HA 0.591 5.117 4.527 -0.001 0.000 0.297 2 F C 1.528 177.308 175.800 -0.033 0.000 1.113 2 F CA 0.237 58.223 58.000 -0.024 0.000 1.367 2 F CB 1.169 40.157 39.000 -0.020 0.000 1.111 2 F HN 0.196 nan 8.300 nan 0.000 0.590 3 G N -0.066 108.807 108.800 0.121 0.000 2.725 3 G HA2 0.666 4.624 3.960 -0.003 0.000 0.288 3 G HA3 0.666 4.624 3.960 -0.003 0.000 0.288 3 G C -1.714 173.180 174.900 -0.010 0.000 1.399 3 G CA -0.759 44.368 45.100 0.045 0.000 0.859 3 G HN -0.080 nan 8.290 nan 0.000 0.479 4 L N 0.773 121.970 121.223 -0.044 0.000 2.309 4 L HA 0.445 4.784 4.340 -0.003 0.000 0.282 4 L C -0.914 175.875 176.870 -0.134 0.000 1.036 4 L CA -0.907 53.882 54.840 -0.086 0.000 0.806 4 L CB 1.803 43.803 42.059 -0.098 0.000 1.220 4 L HN 0.287 nan 8.230 nan 0.000 0.429 5 D N 1.469 121.779 120.400 -0.150 0.000 2.192 5 D HA 0.523 5.161 4.640 -0.003 0.000 0.246 5 D C -0.947 175.184 176.300 -0.282 0.000 1.042 5 D CA -0.092 53.784 54.000 -0.207 0.000 0.847 5 D CB 1.975 42.696 40.800 -0.132 0.000 1.186 5 D HN 0.380 nan 8.370 nan 0.000 0.461 6 c N 1.248 119.565 118.600 -0.471 0.000 2.889 6 c HA 0.632 5.200 4.570 -0.003 0.000 0.307 6 c C -0.474 173.393 174.090 -0.371 0.000 1.251 6 c CA -0.711 55.306 56.329 -0.519 0.000 1.593 6 c CB 1.845 43.781 42.510 -0.957 0.000 2.104 6 c HN 0.765 nan 8.230 nan 0.000 0.476 7 D N -0.287 120.048 120.400 -0.108 0.000 2.553 7 D HA 0.301 4.939 4.640 -0.003 0.000 0.249 7 D C 0.954 177.398 176.300 0.239 0.000 1.062 7 D CA -0.488 53.559 54.000 0.080 0.000 1.085 7 D CB 0.273 41.111 40.800 0.064 0.000 1.350 7 D HN 0.589 nan 8.370 nan 0.000 0.575 8 E N 0.016 120.375 120.200 0.266 0.000 2.333 8 E HA -0.288 4.060 4.350 -0.003 0.000 0.200 8 E C 0.273 176.949 176.600 0.126 0.000 1.010 8 E CA 1.482 58.011 56.400 0.215 0.000 0.841 8 E CB -0.617 29.194 29.700 0.184 0.000 0.757 8 E HN 0.615 nan 8.360 nan 0.000 0.508 9 H N 0.140 119.250 119.070 0.068 0.000 2.517 9 H HA 0.320 4.875 4.556 -0.003 0.000 0.282 9 H C -0.055 175.295 175.328 0.036 0.000 1.023 9 H CA 0.091 56.164 56.048 0.041 0.000 1.169 9 H CB 0.485 30.259 29.762 0.021 0.000 1.454 9 H HN -0.022 nan 8.280 nan 0.000 0.556 10 S N 0.159 115.940 115.700 0.136 0.000 2.592 10 S HA 0.143 4.611 4.470 -0.003 0.000 0.271 10 S C 0.971 175.612 174.600 0.069 0.000 1.326 10 S CA -0.116 58.131 58.200 0.079 0.000 1.024 10 S CB 0.913 64.137 63.200 0.041 0.000 0.921 10 S HN 0.535 nan 8.310 nan 0.000 0.527 11 T N -1.489 113.088 114.554 0.039 0.000 3.269 11 T HA 0.257 4.605 4.350 -0.003 0.000 0.269 11 T C -0.235 174.478 174.700 0.022 0.000 0.993 11 T CA -0.596 61.520 62.100 0.027 0.000 0.909 11 T CB -0.134 68.740 68.868 0.011 0.000 1.115 11 T HN 0.424 nan 8.240 nan 0.000 0.543 12 E N 2.311 122.533 120.200 0.036 0.000 2.180 12 E HA 0.293 4.641 4.350 -0.003 0.000 0.283 12 E C 1.231 177.859 176.600 0.046 0.000 1.061 12 E CA -0.247 56.163 56.400 0.017 0.000 0.861 12 E CB 0.901 30.593 29.700 -0.013 0.000 1.056 12 E HN 0.342 nan 8.360 nan 0.000 0.407 13 S N 4.469 120.178 115.700 0.015 0.000 2.446 13 S HA 0.078 4.546 4.470 -0.003 0.000 0.225 13 S C 0.790 175.410 174.600 0.033 0.000 1.016 13 S CA 0.058 58.274 58.200 0.026 0.000 0.943 13 S CB 0.046 63.251 63.200 0.007 0.000 0.786 13 S HN 0.409 nan 8.310 nan 0.000 0.508 14 R N 0.206 120.709 120.500 0.004 0.000 2.637 14 R HA 0.335 4.673 4.340 -0.003 0.000 0.269 14 R C 0.123 176.445 176.300 0.038 0.000 1.089 14 R CA -0.396 55.708 56.100 0.006 0.000 1.177 14 R CB 0.088 30.355 30.300 -0.054 0.000 1.091 14 R HN 0.332 nan 8.270 nan 0.000 0.540 15 c N 1.721 120.350 118.600 0.049 0.000 2.517 15 c HA 0.069 4.637 4.570 -0.003 0.000 0.403 15 c C 0.463 174.566 174.090 0.022 0.000 1.467 15 c CA -0.066 56.297 56.329 0.056 0.000 1.542 15 c CB -1.462 41.079 42.510 0.052 0.000 2.482 15 c HN 0.686 nan 8.230 nan 0.000 0.610 16 c N 6.840 125.458 118.600 0.031 0.000 3.173 16 c HA 0.691 5.260 4.570 -0.003 0.000 0.310 16 c C -0.348 173.659 174.090 -0.138 0.000 1.306 16 c CA -0.760 55.508 56.329 -0.102 0.000 1.426 16 c CB 1.588 43.956 42.510 -0.237 0.000 1.800 16 c HN 1.018 nan 8.230 nan 0.000 0.470 17 R N 2.430 122.781 120.500 -0.248 0.000 2.265 17 R HA 0.607 4.945 4.340 -0.003 0.000 0.319 17 R C -1.783 174.260 176.300 -0.429 0.000 1.006 17 R CA -0.103 55.862 56.100 -0.224 0.000 0.880 17 R CB 0.617 30.838 30.300 -0.132 0.000 1.077 17 R HN 0.766 nan 8.270 nan 0.000 0.454 18 Y N 4.328 124.377 120.300 -0.417 0.000 2.549 18 Y HA 0.456 5.004 4.550 -0.002 0.000 0.339 18 Y C -1.857 173.869 175.900 -0.290 0.000 1.053 18 Y CA -2.592 55.253 58.100 -0.426 0.000 1.105 18 Y CB 1.942 39.956 38.460 -0.744 0.000 1.258 18 Y HN 0.578 nan 8.280 nan 0.000 0.478 19 P HA 0.344 nan 4.420 nan 0.000 0.278 19 P C -1.365 176.050 177.300 0.193 0.000 1.238 19 P CA -0.271 62.878 63.100 0.081 0.000 0.794 19 P CB 1.745 33.477 31.700 0.054 0.000 0.955 20 L N 1.206 122.498 121.223 0.115 0.000 2.641 20 L HA 0.404 4.742 4.340 -0.003 0.000 0.261 20 L C -1.188 175.622 176.870 -0.101 0.000 0.926 20 L CA 0.066 54.949 54.840 0.072 0.000 0.917 20 L CB 1.918 44.078 42.059 0.169 0.000 1.361 20 L HN 0.216 nan 8.230 nan 0.000 0.417 21 T N 3.866 118.336 114.554 -0.139 0.000 2.795 21 T HA 0.656 5.005 4.350 -0.003 0.000 0.282 21 T C -0.616 173.886 174.700 -0.330 0.000 0.980 21 T CA -0.319 61.630 62.100 -0.251 0.000 1.012 21 T CB 1.524 70.297 68.868 -0.158 0.000 0.936 21 T HN 0.384 nan 8.240 nan 0.000 0.457 22 V N 3.714 123.274 119.914 -0.589 0.000 2.427 22 V HA 0.360 4.478 4.120 -0.003 0.000 0.286 22 V C -0.070 175.642 176.094 -0.637 0.000 1.034 22 V CA -0.707 61.201 62.300 -0.654 0.000 0.893 22 V CB 1.728 32.953 31.823 -0.995 0.000 0.982 22 V HN 0.822 nan 8.190 nan 0.000 0.452 23 D N 3.466 123.617 120.400 -0.414 0.000 2.414 23 D HA 0.312 4.950 4.640 -0.003 0.000 0.232 23 D C 0.493 176.648 176.300 -0.242 0.000 1.070 23 D CA -0.338 53.500 54.000 -0.270 0.000 0.839 23 D CB 1.294 42.052 40.800 -0.070 0.000 1.079 23 D HN 0.377 nan 8.370 nan 0.000 0.521 24 F N 1.916 121.794 119.950 -0.120 0.000 2.234 24 F HA -0.062 4.463 4.527 -0.003 0.000 0.299 24 F C 2.216 177.996 175.800 -0.034 0.000 1.087 24 F CA 0.590 58.475 58.000 -0.191 0.000 1.340 24 F CB 0.243 39.142 39.000 -0.167 0.000 1.031 24 F HN 0.395 nan 8.300 nan 0.000 0.500 25 E N 0.571 120.870 120.200 0.165 0.000 2.051 25 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 25 E C 2.447 179.113 176.600 0.110 0.000 0.991 25 E CA 1.086 57.560 56.400 0.123 0.000 0.799 25 E CB -0.390 29.363 29.700 0.088 0.000 0.748 25 E HN 0.377 nan 8.360 nan 0.000 0.449 26 A N 0.596 123.471 122.820 0.092 0.000 1.978 26 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 26 A C 1.855 179.450 177.584 0.019 0.000 1.170 26 A CA 1.180 53.243 52.037 0.042 0.000 0.636 26 A CB -0.711 18.296 19.000 0.012 0.000 0.810 26 A HN 0.217 nan 8.150 nan 0.000 0.448 27 F N -0.990 118.886 119.950 -0.124 0.000 2.615 27 F HA 0.247 4.772 4.527 -0.003 0.000 0.297 27 F C 1.978 177.803 175.800 0.042 0.000 1.124 27 F CA 0.935 58.840 58.000 -0.159 0.000 1.451 27 F CB 0.172 38.856 39.000 -0.526 0.000 1.103 27 F HN 0.407 nan 8.300 nan 0.000 0.569 28 G N -0.895 108.055 108.800 0.250 0.000 2.143 28 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.249 28 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.249 28 G C -0.221 174.906 174.900 0.379 0.000 0.981 28 G CA -0.305 44.960 45.100 0.274 0.000 0.665 28 G HN 0.229 nan 8.290 nan 0.000 0.528 29 W N 2.057 123.312 121.300 -0.075 0.000 1.828 29 W HA 0.492 5.150 4.660 -0.003 0.000 0.470 29 W C 0.424 176.500 176.519 -0.738 0.000 0.786 29 W CA -0.997 55.912 57.345 -0.726 0.000 1.816 29 W CB -0.180 28.774 29.460 -0.843 0.000 1.798 29 W HN 0.115 nan 8.180 nan 0.000 0.252 30 D N 0.006 120.339 120.400 -0.112 0.000 2.349 30 D HA -0.072 4.566 4.640 -0.003 0.000 0.224 30 D C 1.621 177.997 176.300 0.127 0.000 1.029 30 D CA 0.396 54.420 54.000 0.041 0.000 0.879 30 D CB -0.263 40.623 40.800 0.143 0.000 0.906 30 D HN 0.613 nan 8.370 nan 0.000 0.528 31 W N 0.115 121.516 121.300 0.167 0.000 3.047 31 W HA 0.202 4.861 4.660 -0.003 0.000 0.250 31 W C 0.154 176.840 176.519 0.278 0.000 1.314 31 W CA -0.425 57.060 57.345 0.233 0.000 1.540 31 W CB -0.125 29.426 29.460 0.151 0.000 1.127 31 W HN -0.299 nan 8.180 nan 0.000 0.679 32 I N 2.326 122.733 120.570 -0.272 0.000 2.371 32 I HA 0.071 4.239 4.170 -0.003 0.000 0.290 32 I C 1.232 177.345 176.117 -0.008 0.000 1.028 32 I CA -1.008 60.167 61.300 -0.209 0.000 1.345 32 I CB 0.875 38.553 38.000 -0.538 0.000 1.407 32 I HN 0.124 nan 8.210 nan 0.000 0.501 33 I N 4.380 124.960 120.570 0.016 0.000 2.556 33 I HA 0.169 4.338 4.170 -0.003 0.000 0.251 33 I C 0.850 176.984 176.117 0.029 0.000 1.105 33 I CA 0.562 61.875 61.300 0.022 0.000 1.436 33 I CB 0.242 38.188 38.000 -0.089 0.000 1.139 33 I HN 0.674 nan 8.210 nan 0.000 0.438 34 A N 0.764 123.596 122.820 0.018 0.000 2.589 34 A HA 0.641 4.959 4.320 -0.003 0.000 0.296 34 A C -2.784 174.828 177.584 0.046 0.000 1.062 34 A CA -1.013 51.055 52.037 0.051 0.000 0.686 34 A CB 1.013 20.047 19.000 0.057 0.000 1.282 34 A HN -0.173 nan 8.150 nan 0.000 0.404 35 P HA 0.326 nan 4.420 nan 0.000 0.278 35 P C -0.049 177.398 177.300 0.245 0.000 1.258 35 P CA -0.308 62.881 63.100 0.148 0.000 0.811 35 P CB 0.996 32.795 31.700 0.165 0.000 1.063 36 K N 0.612 121.135 120.400 0.205 0.000 2.167 36 K HA 0.038 4.356 4.320 -0.003 0.000 0.203 36 K C 0.926 177.661 176.600 0.225 0.000 1.052 36 K CA 1.098 57.523 56.287 0.231 0.000 0.956 36 K CB 0.017 32.593 32.500 0.126 0.000 0.735 36 K HN 0.503 nan 8.250 nan 0.000 0.451 37 R N -0.674 119.917 120.500 0.151 0.000 2.740 37 R HA 0.378 4.716 4.340 -0.003 0.000 0.273 37 R C -1.242 175.138 176.300 0.133 0.000 0.998 37 R CA -0.909 55.198 56.100 0.011 0.000 0.900 37 R CB 2.007 32.287 30.300 -0.033 0.000 1.223 37 R HN 0.013 nan 8.270 nan 0.000 0.466 38 Y N -1.980 118.225 120.300 -0.158 0.000 2.656 38 Y HA 0.443 4.991 4.550 -0.003 0.000 0.334 38 Y C -1.672 174.171 175.900 -0.094 0.000 1.179 38 Y CA -1.415 56.640 58.100 -0.075 0.000 1.050 38 Y CB 1.315 39.768 38.460 -0.010 0.000 1.308 38 Y HN 0.276 nan 8.280 nan 0.000 0.456 39 K N 1.905 122.224 120.400 -0.135 0.000 2.250 39 K HA 0.575 4.893 4.320 -0.003 0.000 0.285 39 K C 0.280 176.739 176.600 -0.234 0.000 1.097 39 K CA 0.255 56.420 56.287 -0.202 0.000 0.913 39 K CB 1.235 33.712 32.500 -0.037 0.000 1.179 39 K HN 0.830 nan 8.250 nan 0.000 0.462 40 A N 4.142 126.668 122.820 -0.491 0.000 1.975 40 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 40 A C 0.175 177.747 177.584 -0.020 0.000 1.170 40 A CA 0.582 52.473 52.037 -0.244 0.000 0.656 40 A CB -0.499 18.273 19.000 -0.380 0.000 0.821 40 A HN 1.058 nan 8.150 nan 0.000 0.449 41 N N -3.412 115.284 118.700 -0.005 0.000 6.114 41 N HA -0.136 4.602 4.740 -0.003 0.000 0.393 41 N C -0.465 175.176 175.510 0.218 0.000 0.998 41 N CA 1.510 54.617 53.050 0.094 0.000 2.178 41 N CB -0.754 37.753 38.487 0.033 0.000 0.678 41 N HN 1.031 nan 8.380 nan 0.000 0.598 42 Y N -3.991 116.341 120.300 0.054 0.000 2.713 42 Y HA 0.736 5.285 4.550 -0.002 0.000 0.335 42 Y C -1.465 174.510 175.900 0.124 0.000 1.222 42 Y CA -1.363 56.776 58.100 0.066 0.000 1.061 42 Y CB 0.737 39.219 38.460 0.037 0.000 1.314 42 Y HN 0.694 nan 8.280 nan 0.000 0.453 43 c N 1.954 120.651 118.600 0.162 0.000 2.355 43 c HA 0.860 5.428 4.570 -0.003 0.000 0.332 43 c C -0.168 174.022 174.090 0.167 0.000 1.255 43 c CA -0.358 56.030 56.329 0.098 0.000 1.792 43 c CB 0.719 43.289 42.510 0.099 0.000 2.300 43 c HN 0.725 nan 8.230 nan 0.000 0.515 44 S N 1.232 117.025 115.700 0.155 0.000 2.533 44 S HA 0.864 5.332 4.470 -0.003 0.000 0.271 44 S C -0.584 174.115 174.600 0.166 0.000 1.143 44 S CA 0.556 58.840 58.200 0.141 0.000 0.891 44 S CB 1.435 64.642 63.200 0.011 0.000 1.105 44 S HN 1.889 nan 8.310 nan 0.000 0.468 45 G N 0.944 109.809 108.800 0.109 0.000 2.351 45 G HA2 0.420 4.379 3.960 -0.003 0.000 0.353 45 G HA3 0.420 4.379 3.960 -0.003 0.000 0.353 45 G C -0.751 174.197 174.900 0.080 0.000 1.358 45 G CA 0.070 45.229 45.100 0.099 0.000 0.995 45 G HN 1.119 nan 8.290 nan 0.000 0.611 46 E N -1.669 118.576 120.200 0.074 0.000 2.349 46 E HA 0.558 4.906 4.350 -0.003 0.000 0.265 46 E C -0.057 176.603 176.600 0.101 0.000 1.064 46 E CA 0.067 56.516 56.400 0.082 0.000 0.886 46 E CB 1.426 31.174 29.700 0.079 0.000 1.036 46 E HN 1.452 nan 8.360 nan 0.000 0.413 47 c N 3.048 121.714 118.600 0.109 0.000 2.386 47 c HA 0.556 5.124 4.570 -0.003 0.000 0.318 47 c C -0.052 174.118 174.090 0.133 0.000 1.128 47 c CA -0.658 55.745 56.329 0.122 0.000 1.438 47 c CB -0.896 41.664 42.510 0.084 0.000 1.987 47 c HN 0.892 nan 8.230 nan 0.000 0.426 48 E N 1.081 121.418 120.200 0.228 0.000 2.299 48 E HA 0.650 4.998 4.350 -0.003 0.000 0.260 48 E C 0.161 176.808 176.600 0.079 0.000 0.944 48 E CA -0.585 55.932 56.400 0.194 0.000 0.815 48 E CB 1.797 31.666 29.700 0.281 0.000 1.252 48 E HN 0.546 nan 8.360 nan 0.000 0.418 49 F N 0.168 119.959 119.950 -0.265 0.000 2.697 49 F HA -0.413 4.111 4.527 -0.004 0.000 0.250 49 F C 0.722 176.205 175.800 -0.529 0.000 1.066 49 F CA 1.384 59.078 58.000 -0.509 0.000 1.366 49 F CB -0.627 37.806 39.000 -0.945 0.000 2.184 49 F HN 0.310 nan 8.300 nan 0.000 0.407 50 V N -0.994 118.143 119.914 -1.296 0.000 3.006 50 V HA 0.353 4.471 4.120 -0.003 0.000 0.357 50 V C -0.075 175.714 176.094 -0.508 0.000 1.377 50 V CA -0.509 61.254 62.300 -0.896 0.000 1.198 50 V CB -0.501 30.667 31.823 -1.092 0.000 1.216 50 V HN 0.404 nan 8.190 nan 0.000 0.520 51 F N 1.992 121.848 119.950 -0.156 0.000 2.578 51 F HA 0.510 5.036 4.527 -0.003 0.000 0.376 51 F C 1.136 176.895 175.800 -0.068 0.000 1.085 51 F CA -0.858 57.103 58.000 -0.065 0.000 1.260 51 F CB 0.521 39.530 39.000 0.014 0.000 1.095 51 F HN -0.038 nan 8.300 nan 0.000 0.573 52 L N 1.576 122.878 121.223 0.132 0.000 4.040 52 L HA -0.287 4.052 4.340 -0.003 0.000 0.410 52 L C -0.040 176.821 176.870 -0.016 0.000 1.187 52 L CA 0.672 55.541 54.840 0.049 0.000 0.956 52 L CB -2.425 39.668 42.059 0.056 0.000 2.022 52 L HN 0.733 nan 8.230 nan 0.000 0.897 53 Q N -0.428 119.341 119.800 -0.052 0.000 2.314 53 Q HA 0.455 4.793 4.340 -0.003 0.000 0.259 53 Q C 1.307 177.242 176.000 -0.109 0.000 0.951 53 Q CA 0.473 56.217 55.803 -0.098 0.000 0.909 53 Q CB 1.297 29.975 28.738 -0.101 0.000 1.236 53 Q HN 0.353 nan 8.270 nan 0.000 0.444 54 K N 2.188 122.462 120.400 -0.211 0.000 2.186 54 K HA 0.023 4.341 4.320 -0.003 0.000 0.202 54 K C -0.008 176.594 176.600 0.003 0.000 1.052 54 K CA 1.159 57.344 56.287 -0.171 0.000 0.965 54 K CB 0.253 32.566 32.500 -0.312 0.000 0.746 54 K HN 0.433 nan 8.250 nan 0.000 0.457 55 Y N 0.357 120.679 120.300 0.037 0.000 2.330 55 Y HA 0.316 4.864 4.550 -0.003 0.000 0.336 55 Y C -1.659 174.278 175.900 0.062 0.000 1.036 55 Y CA -3.564 54.568 58.100 0.053 0.000 1.125 55 Y CB 1.680 40.184 38.460 0.073 0.000 1.194 55 Y HN -0.061 nan 8.280 nan 0.000 0.469 56 P HA -0.193 nan 4.420 nan 0.000 0.221 56 P C 1.503 178.897 177.300 0.157 0.000 1.150 56 P CA 1.601 64.783 63.100 0.137 0.000 0.800 56 P CB 0.240 32.000 31.700 0.100 0.000 0.787 57 H N 0.650 119.785 119.070 0.109 0.000 2.390 57 H HA -0.103 4.452 4.556 -0.003 0.000 0.298 57 H C 1.201 176.589 175.328 0.100 0.000 1.106 57 H CA 2.142 58.240 56.048 0.084 0.000 1.297 57 H CB -0.483 29.314 29.762 0.059 0.000 1.375 57 H HN 0.022 nan 8.280 nan 0.000 0.509 58 T N -0.374 114.299 114.554 0.199 0.000 2.652 58 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 58 T C 1.851 176.586 174.700 0.060 0.000 1.039 58 T CA 1.930 64.112 62.100 0.137 0.000 1.153 58 T CB -0.641 68.318 68.868 0.152 0.000 0.863 58 T HN 0.550 nan 8.240 nan 0.000 0.428 59 H N 0.630 119.676 119.070 -0.040 0.000 2.428 59 H HA 0.197 4.751 4.556 -0.002 0.000 0.296 59 H C 2.008 177.323 175.328 -0.021 0.000 1.062 59 H CA 0.849 56.867 56.048 -0.050 0.000 1.350 59 H CB -0.473 29.216 29.762 -0.122 0.000 1.403 59 H HN 0.232 nan 8.280 nan 0.000 0.533 60 L N -0.872 120.304 121.223 -0.078 0.000 2.046 60 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 60 L C 2.384 179.137 176.870 -0.196 0.000 1.077 60 L CA 1.055 55.811 54.840 -0.141 0.000 0.747 60 L CB -0.413 41.580 42.059 -0.111 0.000 0.896 60 L HN 0.187 nan 8.230 nan 0.000 0.432 61 V N -0.913 118.846 119.914 -0.259 0.000 2.343 61 V HA -0.339 3.779 4.120 -0.003 0.000 0.247 61 V C 2.515 178.535 176.094 -0.122 0.000 1.051 61 V CA 1.873 64.052 62.300 -0.202 0.000 1.036 61 V CB -0.831 30.869 31.823 -0.205 0.000 0.654 61 V HN 0.530 nan 8.190 nan 0.000 0.451 62 H N 0.314 119.265 119.070 -0.199 0.000 2.290 62 H HA -0.194 4.360 4.556 -0.002 0.000 0.298 62 H C 2.454 177.649 175.328 -0.223 0.000 1.087 62 H CA 2.358 58.292 56.048 -0.190 0.000 1.291 62 H CB 0.035 29.675 29.762 -0.204 0.000 1.369 62 H HN 0.512 nan 8.280 nan 0.000 0.492 63 Q N -0.147 119.518 119.800 -0.225 0.000 2.077 63 Q HA -0.152 4.186 4.340 -0.003 0.000 0.206 63 Q C 2.482 178.397 176.000 -0.142 0.000 0.989 63 Q CA 1.418 57.111 55.803 -0.183 0.000 0.853 63 Q CB -0.204 28.430 28.738 -0.174 0.000 0.907 63 Q HN 0.509 nan 8.270 nan 0.000 0.418 64 A N 1.440 124.181 122.820 -0.132 0.000 1.969 64 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 64 A C 0.913 178.432 177.584 -0.107 0.000 1.169 64 A CA 0.842 52.819 52.037 -0.099 0.000 0.635 64 A CB -0.431 18.519 19.000 -0.083 0.000 0.810 64 A HN 0.538 nan 8.150 nan 0.000 0.445 65 N N -0.476 118.134 118.700 -0.150 0.000 2.669 65 N HA -0.106 4.632 4.740 -0.003 0.000 0.266 65 N C -2.390 173.065 175.510 -0.091 0.000 1.024 65 N CA 0.882 53.839 53.050 -0.155 0.000 0.766 65 N CB -0.835 37.544 38.487 -0.180 0.000 0.898 65 N HN 0.445 nan 8.380 nan 0.000 0.548 66 P HA 0.129 nan 4.420 nan 0.000 0.276 66 P C -0.039 177.242 177.300 -0.032 0.000 1.252 66 P CA -0.535 62.541 63.100 -0.041 0.000 0.802 66 P CB 0.626 32.309 31.700 -0.028 0.000 1.035 67 R N 0.365 120.853 120.500 -0.021 0.000 2.583 67 R HA 0.190 4.529 4.340 -0.003 0.000 0.274 67 R C 1.094 177.390 176.300 -0.007 0.000 0.998 67 R CA 1.400 57.491 56.100 -0.014 0.000 1.081 67 R CB -0.895 29.399 30.300 -0.009 0.000 0.940 67 R HN 0.859 nan 8.270 nan 0.000 0.413 68 G N 2.336 111.134 108.800 -0.004 0.000 2.199 68 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.254 68 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.254 68 G C -0.089 174.817 174.900 0.011 0.000 0.982 68 G CA 0.329 45.432 45.100 0.005 0.000 0.632 68 G HN 0.874 nan 8.290 nan 0.000 0.529 69 S N 0.306 116.007 115.700 0.002 0.000 2.481 69 S HA 0.761 5.230 4.470 -0.003 0.000 0.276 69 S C 0.385 174.994 174.600 0.015 0.000 1.247 69 S CA 0.511 58.717 58.200 0.010 0.000 1.053 69 S CB 1.884 65.078 63.200 -0.010 0.000 0.925 69 S HN 1.827 nan 8.310 nan 0.000 0.491 70 A N 3.692 126.537 122.820 0.041 0.000 2.295 70 A HA 0.796 5.115 4.320 -0.003 0.000 0.318 70 A C 0.941 178.580 177.584 0.092 0.000 1.134 70 A CA -0.377 51.694 52.037 0.055 0.000 0.827 70 A CB 0.052 19.085 19.000 0.055 0.000 1.136 70 A HN 1.314 nan 8.150 nan 0.000 0.493 71 G N 1.109 109.981 108.800 0.120 0.000 2.825 71 G HA2 0.377 4.335 3.960 -0.003 0.000 0.241 71 G HA3 0.377 4.335 3.960 -0.003 0.000 0.241 71 G C -2.097 172.887 174.900 0.139 0.000 1.239 71 G CA -0.457 44.755 45.100 0.188 0.000 0.859 71 G HN 0.637 nan 8.290 nan 0.000 0.598 72 P HA 0.247 nan 4.420 nan 0.000 0.271 72 P C 0.102 177.451 177.300 0.083 0.000 1.218 72 P CA -0.276 62.881 63.100 0.095 0.000 0.780 72 P CB 0.570 32.309 31.700 0.065 0.000 0.901 73 C N 0.987 120.333 119.300 0.077 0.000 2.529 73 C HA 0.553 5.011 4.460 -0.003 0.000 0.329 73 C C 0.631 175.660 174.990 0.065 0.000 1.194 73 C CA -1.139 57.922 59.018 0.072 0.000 1.779 73 C CB 0.727 28.510 27.740 0.072 0.000 2.322 73 C HN 0.736 nan 8.230 nan 0.000 0.500 74 c N 3.082 121.723 118.600 0.068 0.000 2.555 74 c HA 0.667 5.235 4.570 -0.003 0.000 0.385 74 c C 0.562 174.693 174.090 0.068 0.000 1.296 74 c CA 1.076 57.444 56.329 0.065 0.000 1.757 74 c CB -1.504 41.052 42.510 0.076 0.000 2.445 74 c HN 1.102 nan 8.230 nan 0.000 0.571 75 T N 6.374 120.961 114.554 0.055 0.000 2.843 75 T HA 0.572 4.920 4.350 -0.003 0.000 0.302 75 T C -2.981 171.746 174.700 0.046 0.000 1.232 75 T CA -0.837 61.298 62.100 0.059 0.000 1.009 75 T CB 1.888 70.792 68.868 0.061 0.000 1.254 75 T HN 0.452 nan 8.240 nan 0.000 0.504 76 P HA 0.205 nan 4.420 nan 0.000 0.267 76 P C 0.377 177.693 177.300 0.027 0.000 1.205 76 P CA 0.031 63.157 63.100 0.043 0.000 0.765 76 P CB 0.490 32.224 31.700 0.057 0.000 0.828 77 T N -0.327 114.230 114.554 0.005 0.000 3.044 77 T HA 0.237 4.585 4.350 -0.003 0.000 0.260 77 T C 0.265 174.960 174.700 -0.008 0.000 1.019 77 T CA -0.107 61.987 62.100 -0.011 0.000 0.921 77 T CB 0.150 68.979 68.868 -0.065 0.000 1.053 77 T HN 0.299 nan 8.240 nan 0.000 0.533 78 K N 1.024 121.422 120.400 -0.002 0.000 2.571 78 K HA 0.491 4.809 4.320 -0.003 0.000 0.252 78 K C -1.536 175.072 176.600 0.012 0.000 0.956 78 K CA -0.667 55.615 56.287 -0.009 0.000 0.822 78 K CB 1.503 33.978 32.500 -0.042 0.000 1.286 78 K HN 0.004 nan 8.250 nan 0.000 0.439 79 M N 1.451 121.063 119.600 0.020 0.000 2.664 79 M HA 0.486 4.965 4.480 -0.003 0.000 0.314 79 M C -0.433 175.884 176.300 0.029 0.000 1.200 79 M CA -0.874 54.447 55.300 0.036 0.000 0.916 79 M CB 1.741 34.368 32.600 0.044 0.000 1.717 79 M HN 0.498 nan 8.290 nan 0.000 0.470 80 S N 1.483 117.207 115.700 0.040 0.000 2.570 80 S HA 0.788 5.256 4.470 -0.003 0.000 0.286 80 S C -2.534 172.084 174.600 0.029 0.000 1.099 80 S CA -1.048 57.172 58.200 0.032 0.000 0.913 80 S CB 2.658 65.880 63.200 0.038 0.000 1.085 80 S HN 0.414 nan 8.310 nan 0.000 0.480 81 P HA 0.561 nan 4.420 nan 0.000 0.279 81 P C -1.046 176.235 177.300 -0.030 0.000 1.276 81 P CA -0.650 62.441 63.100 -0.014 0.000 0.801 81 P CB 0.489 32.177 31.700 -0.021 0.000 1.127 82 I N -3.148 117.374 120.570 -0.081 0.000 2.828 82 I HA 0.513 4.681 4.170 -0.003 0.000 0.302 82 I C -0.746 175.304 176.117 -0.111 0.000 1.101 82 I CA -1.300 59.944 61.300 -0.094 0.000 1.031 82 I CB 2.096 39.983 38.000 -0.188 0.000 1.231 82 I HN 0.103 nan 8.210 nan 0.000 0.427 83 N N 5.109 123.759 118.700 -0.084 0.000 2.497 83 N HA 0.533 5.272 4.740 -0.003 0.000 0.271 83 N C -0.925 174.505 175.510 -0.133 0.000 1.142 83 N CA -0.144 52.812 53.050 -0.156 0.000 0.965 83 N CB 0.897 39.382 38.487 -0.003 0.000 1.077 83 N HN 0.471 nan 8.380 nan 0.000 0.462 84 M N 1.917 121.389 119.600 -0.212 0.000 2.501 84 M HA 0.388 4.866 4.480 -0.003 0.000 0.293 84 M C -1.504 174.804 176.300 0.013 0.000 1.192 84 M CA -0.919 54.349 55.300 -0.053 0.000 0.886 84 M CB 2.294 34.870 32.600 -0.041 0.000 1.710 84 M HN 0.305 nan 8.290 nan 0.000 0.457 85 L N 3.718 124.989 121.223 0.080 0.000 2.333 85 L HA 0.712 5.051 4.340 -0.003 0.000 0.280 85 L C -1.474 175.411 176.870 0.025 0.000 1.004 85 L CA -0.166 54.684 54.840 0.018 0.000 0.820 85 L CB 1.152 43.226 42.059 0.026 0.000 1.247 85 L HN 0.635 nan 8.230 nan 0.000 0.416 86 Y N 1.871 122.085 120.300 -0.143 0.000 2.670 86 Y HA 0.641 5.190 4.550 -0.003 0.000 0.334 86 Y C -1.596 174.207 175.900 -0.163 0.000 1.185 86 Y CA -1.747 56.291 58.100 -0.104 0.000 1.053 86 Y CB 0.624 39.129 38.460 0.074 0.000 1.298 86 Y HN 0.314 nan 8.280 nan 0.000 0.459 87 F N 3.388 123.519 119.950 0.301 0.000 2.420 87 F HA 0.307 4.833 4.527 -0.003 0.000 0.352 87 F C 0.619 176.590 175.800 0.285 0.000 1.108 87 F CA -0.445 57.669 58.000 0.190 0.000 1.162 87 F CB 0.703 39.815 39.000 0.186 0.000 1.118 87 F HN 0.701 nan 8.300 nan 0.000 0.510 88 N N 1.325 120.195 118.700 0.283 0.000 2.431 88 N HA 0.213 4.951 4.740 -0.003 0.000 0.289 88 N C 1.268 176.837 175.510 0.097 0.000 1.277 88 N CA -0.221 52.958 53.050 0.214 0.000 0.972 88 N CB -0.248 38.317 38.487 0.130 0.000 1.143 88 N HN 0.567 nan 8.380 nan 0.000 0.578 89 G N -1.368 107.437 108.800 0.008 0.000 2.559 89 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.216 89 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.216 89 G C 0.837 175.731 174.900 -0.010 0.000 1.126 89 G CA 0.336 45.410 45.100 -0.043 0.000 0.778 89 G HN 0.606 nan 8.290 nan 0.000 0.543 90 K N 0.028 120.441 120.400 0.022 0.000 2.372 90 K HA 0.122 4.440 4.320 -0.003 0.000 0.200 90 K C 0.317 176.949 176.600 0.054 0.000 1.022 90 K CA -0.074 56.227 56.287 0.024 0.000 1.125 90 K CB 0.550 33.061 32.500 0.019 0.000 0.855 90 K HN -0.009 nan 8.250 nan 0.000 0.524 91 E N 0.555 120.816 120.200 0.102 0.000 2.868 91 E HA -0.207 4.141 4.350 -0.003 0.000 0.278 91 E C -0.767 176.010 176.600 0.295 0.000 1.009 91 E CA 0.896 57.404 56.400 0.180 0.000 0.856 91 E CB -1.857 27.859 29.700 0.027 0.000 1.428 91 E HN 0.517 nan 8.360 nan 0.000 0.423 92 Q N -0.294 119.624 119.800 0.196 0.000 2.230 92 Q HA 0.528 4.866 4.340 -0.003 0.000 0.248 92 Q C 0.707 176.725 176.000 0.029 0.000 0.915 92 Q CA -0.524 55.347 55.803 0.114 0.000 0.900 92 Q CB 1.079 29.835 28.738 0.029 0.000 1.229 92 Q HN 0.188 nan 8.270 nan 0.000 0.439 93 I N 3.159 123.680 120.570 -0.083 0.000 2.436 93 I HA 0.096 4.264 4.170 -0.003 0.000 0.289 93 I C -0.407 175.541 176.117 -0.282 0.000 1.083 93 I CA 0.007 61.123 61.300 -0.307 0.000 1.372 93 I CB 0.214 38.057 38.000 -0.261 0.000 1.408 93 I HN 0.319 nan 8.210 nan 0.000 0.516 94 I N 7.374 127.662 120.570 -0.471 0.000 2.465 94 I HA 0.228 4.396 4.170 -0.003 0.000 0.291 94 I C -0.588 175.235 176.117 -0.491 0.000 1.014 94 I CA -0.796 60.206 61.300 -0.498 0.000 1.093 94 I CB 1.604 39.183 38.000 -0.701 0.000 1.267 94 I HN 0.420 nan 8.210 nan 0.000 0.431 95 Y N 4.869 124.985 120.300 -0.306 0.000 2.320 95 Y HA 0.722 5.270 4.550 -0.003 0.000 0.334 95 Y C 0.165 176.019 175.900 -0.076 0.000 1.055 95 Y CA -0.133 57.865 58.100 -0.170 0.000 1.143 95 Y CB 1.531 39.928 38.460 -0.105 0.000 1.193 95 Y HN 0.676 nan 8.280 nan 0.000 0.477 96 G N 4.931 113.411 108.800 -0.534 0.000 2.677 96 G HA2 0.320 4.278 3.960 -0.003 0.000 0.291 96 G HA3 0.320 4.278 3.960 -0.003 0.000 0.291 96 G C -1.934 172.751 174.900 -0.359 0.000 1.435 96 G CA -1.257 43.652 45.100 -0.319 0.000 0.826 96 G HN 0.502 nan 8.290 nan 0.000 0.491 97 K N 0.748 121.021 120.400 -0.212 0.000 2.258 97 K HA 0.352 4.670 4.320 -0.003 0.000 0.284 97 K C -0.412 176.134 176.600 -0.089 0.000 1.051 97 K CA -0.503 55.697 56.287 -0.145 0.000 0.923 97 K CB 1.305 33.758 32.500 -0.079 0.000 1.046 97 K HN 0.151 nan 8.250 nan 0.000 0.474 98 I N 6.221 126.733 120.570 -0.097 0.000 2.312 98 I HA 0.254 4.422 4.170 -0.003 0.000 0.290 98 I C -2.201 173.885 176.117 -0.052 0.000 1.008 98 I CA -3.242 58.010 61.300 -0.080 0.000 1.226 98 I CB 0.711 38.642 38.000 -0.115 0.000 1.371 98 I HN 0.285 nan 8.210 nan 0.000 0.468 99 P HA 0.224 nan 4.420 nan 0.000 0.274 99 P C 0.122 177.429 177.300 0.012 0.000 1.237 99 P CA -0.128 62.968 63.100 -0.008 0.000 0.793 99 P CB 0.742 32.440 31.700 -0.002 0.000 0.977 100 A N 1.499 124.334 122.820 0.025 0.000 2.791 100 A HA -0.190 4.128 4.320 -0.003 0.000 0.292 100 A C 0.987 178.616 177.584 0.076 0.000 1.487 100 A CA 1.012 53.079 52.037 0.049 0.000 0.760 100 A CB -2.421 16.608 19.000 0.049 0.000 1.031 100 A HN 0.435 nan 8.150 nan 0.000 0.503 101 M N -1.495 118.149 119.600 0.073 0.000 2.516 101 M HA 0.168 4.646 4.480 -0.003 0.000 0.259 101 M C 0.415 176.868 176.300 0.255 0.000 1.146 101 M CA 0.970 56.344 55.300 0.124 0.000 1.122 101 M CB 0.212 32.782 32.600 -0.050 0.000 1.341 101 M HN 0.423 nan 8.290 nan 0.000 0.478 102 V N 0.916 120.940 119.914 0.183 0.000 2.588 102 V HA 0.359 4.477 4.120 -0.003 0.000 0.304 102 V C -0.193 175.968 176.094 0.112 0.000 1.042 102 V CA -0.992 61.422 62.300 0.190 0.000 0.877 102 V CB 2.675 34.601 31.823 0.171 0.000 0.996 102 V HN -0.161 nan 8.190 nan 0.000 0.425 103 V N 3.947 123.919 119.914 0.096 0.000 2.461 103 V HA 0.248 4.367 4.120 -0.003 0.000 0.275 103 V C 0.536 176.657 176.094 0.045 0.000 1.047 103 V CA 0.092 62.432 62.300 0.067 0.000 0.955 103 V CB 1.286 33.150 31.823 0.068 0.000 0.988 103 V HN 0.942 nan 8.190 nan 0.000 0.471 104 D N 3.253 123.671 120.400 0.031 0.000 2.324 104 D HA 0.136 4.774 4.640 -0.003 0.000 0.212 104 D C 0.898 177.203 176.300 0.009 0.000 0.984 104 D CA 0.571 54.582 54.000 0.019 0.000 0.885 104 D CB 0.610 41.417 40.800 0.012 0.000 0.996 104 D HN 0.461 nan 8.370 nan 0.000 0.505 105 R N -0.260 120.244 120.500 0.007 0.000 2.604 105 R HA 0.452 4.790 4.340 -0.003 0.000 0.270 105 R C -1.836 174.466 176.300 0.004 0.000 1.052 105 R CA -0.475 55.628 56.100 0.004 0.000 0.902 105 R CB 1.466 31.767 30.300 0.002 0.000 1.233 105 R HN -0.047 nan 8.270 nan 0.000 0.455 106 c N 1.975 120.575 118.600 -0.000 0.000 2.493 106 c HA 0.969 5.537 4.570 -0.003 0.000 0.326 106 c C 0.313 174.403 174.090 -0.001 0.000 1.200 106 c CA -0.314 56.018 56.329 0.005 0.000 1.739 106 c CB 1.188 43.701 42.510 0.005 0.000 2.300 106 c HN 0.949 nan 8.230 nan 0.000 0.500 107 G N 0.278 109.075 108.800 -0.005 0.000 2.649 107 G HA2 0.574 4.532 3.960 -0.003 0.000 0.290 107 G HA3 0.574 4.532 3.960 -0.003 0.000 0.290 107 G C -1.673 173.217 174.900 -0.016 0.000 1.426 107 G CA -0.315 44.772 45.100 -0.022 0.000 0.794 107 G HN 0.774 nan 8.290 nan 0.000 0.483 108 c N 1.261 119.848 118.600 -0.022 0.000 2.265 108 c HA 0.781 5.349 4.570 -0.003 0.000 0.332 108 c C 0.790 174.864 174.090 -0.026 0.000 1.248 108 c CA -0.330 55.999 56.329 -0.000 0.000 1.727 108 c CB -0.538 41.986 42.510 0.023 0.000 2.348 108 c HN 0.673 nan 8.230 nan 0.000 0.519 109 S N 0.000 115.708 115.700 0.013 0.000 2.498 109 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 109 S CA 0.000 58.230 58.200 0.050 0.000 1.107 109 S CB 0.000 63.240 63.200 0.067 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517