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 3kfd_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.450 177.584 -0.223 0.000 1.274 1 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 1 A CB 0.000 18.871 19.000 -0.216 0.000 0.831 2 L N 0.982 122.049 121.223 -0.260 0.000 3.608 2 L HA -0.227 4.112 4.340 -0.000 0.000 0.422 2 L C 0.212 177.050 176.870 -0.053 0.000 1.260 2 L CA 1.270 56.021 54.840 -0.147 0.000 0.889 2 L CB -1.537 40.392 42.059 -0.216 0.000 1.821 2 L HN 1.035 nan 8.230 nan 0.000 0.884 3 D N -2.781 117.598 120.400 -0.035 0.000 2.487 3 D HA 0.424 5.064 4.640 -0.000 0.000 0.262 3 D C 1.453 177.677 176.300 -0.126 0.000 1.130 3 D CA 0.004 53.961 54.000 -0.073 0.000 1.038 3 D CB 0.334 41.091 40.800 -0.072 0.000 1.142 3 D HN 0.132 nan 8.370 nan 0.000 0.575 4 T N -2.634 111.740 114.554 -0.299 0.000 2.833 4 T HA -0.196 4.153 4.350 -0.000 0.000 0.269 4 T C 1.282 175.776 174.700 -0.343 0.000 1.054 4 T CA 0.934 62.628 62.100 -0.677 0.000 1.135 4 T CB -0.580 67.777 68.868 -0.851 0.000 0.869 4 T HN 0.316 nan 8.240 nan 0.000 0.466 5 N N 0.604 119.224 118.700 -0.134 0.000 2.137 5 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 5 N C 1.556 177.100 175.510 0.058 0.000 1.017 5 N CA 1.790 54.830 53.050 -0.016 0.000 0.859 5 N CB -0.373 38.118 38.487 0.008 0.000 1.002 5 N HN 0.667 nan 8.380 nan 0.000 0.428 6 Y N 1.070 121.347 120.300 -0.039 0.000 2.239 6 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 6 Y C 2.578 178.517 175.900 0.065 0.000 1.126 6 Y CA 0.853 58.961 58.100 0.014 0.000 1.128 6 Y CB -0.592 37.871 38.460 0.005 0.000 1.066 6 Y HN -0.019 nan 8.280 nan 0.000 0.516 7 c N 0.627 119.299 118.600 0.120 0.000 2.413 7 c HA -0.165 4.404 4.570 -0.000 0.000 0.277 7 c C 2.507 176.724 174.090 0.211 0.000 1.265 7 c CA 0.824 57.226 56.329 0.122 0.000 1.752 7 c CB -1.782 40.860 42.510 0.220 0.000 1.998 7 c HN 0.564 nan 8.230 nan 0.000 0.489 8 F N 2.128 122.043 119.950 -0.058 0.000 2.367 8 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 8 F C 2.664 178.410 175.800 -0.090 0.000 1.094 8 F CA 1.347 59.312 58.000 -0.058 0.000 1.409 8 F CB -1.127 37.856 39.000 -0.029 0.000 1.064 8 F HN 0.342 nan 8.300 nan 0.000 0.528 9 S N -1.283 114.455 115.700 0.063 0.000 2.458 9 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 9 S C 1.049 175.581 174.600 -0.113 0.000 1.019 9 S CA 0.337 58.522 58.200 -0.024 0.000 0.937 9 S CB -0.517 62.669 63.200 -0.023 0.000 0.788 9 S HN 0.236 nan 8.310 nan 0.000 0.511 10 S N 0.251 115.803 115.700 -0.246 0.000 2.776 10 S HA 0.723 5.192 4.470 -0.000 0.000 0.306 10 S C -0.422 174.072 174.600 -0.177 0.000 1.114 10 S CA -0.340 57.697 58.200 -0.272 0.000 0.973 10 S CB 1.307 64.189 63.200 -0.530 0.000 1.250 10 S HN 0.319 nan 8.310 nan 0.000 0.549 11 T N 0.207 114.684 114.554 -0.129 0.000 3.109 11 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 11 T C -1.729 172.948 174.700 -0.039 0.000 1.011 11 T CA -0.418 61.642 62.100 -0.066 0.000 1.026 11 T CB 0.461 69.299 68.868 -0.051 0.000 1.047 11 T HN 0.971 nan 8.240 nan 0.000 0.448 12 E N 3.128 123.318 120.200 -0.018 0.000 2.401 12 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 12 E C -0.281 176.289 176.600 -0.050 0.000 1.039 12 E CA -1.081 55.297 56.400 -0.036 0.000 0.814 12 E CB 1.170 30.856 29.700 -0.024 0.000 1.275 12 E HN 0.326 nan 8.360 nan 0.000 0.448 13 K N 0.140 120.478 120.400 -0.104 0.000 2.305 13 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 13 K C 0.212 176.736 176.600 -0.127 0.000 1.047 13 K CA 0.061 56.290 56.287 -0.097 0.000 0.976 13 K CB -0.066 32.377 32.500 -0.096 0.000 0.765 13 K HN 0.330 nan 8.250 nan 0.000 0.474 14 N N 1.110 119.655 118.700 -0.259 0.000 2.371 14 N HA -0.058 4.681 4.740 -0.000 0.000 0.243 14 N C -0.196 175.331 175.510 0.028 0.000 1.287 14 N CA -0.311 52.526 53.050 -0.354 0.000 0.911 14 N CB 0.391 38.118 38.487 -1.266 0.000 1.142 14 N HN 0.098 nan 8.380 nan 0.000 0.451 15 c N 1.211 119.951 118.600 0.234 0.000 2.298 15 c HA 0.116 4.686 4.570 -0.000 0.000 0.395 15 c C 0.637 174.954 174.090 0.378 0.000 1.526 15 c CA -0.296 56.222 56.329 0.316 0.000 1.458 15 c CB -2.032 40.684 42.510 0.342 0.000 2.506 15 c HN 0.597 nan 8.230 nan 0.000 0.604 16 c N 5.386 124.093 118.600 0.178 0.000 3.307 16 c HA 0.513 5.082 4.570 -0.000 0.000 0.333 16 c C -0.345 173.774 174.090 0.049 0.000 1.291 16 c CA -0.527 55.905 56.329 0.172 0.000 1.273 16 c CB 1.182 43.846 42.510 0.257 0.000 1.580 16 c HN 1.049 nan 8.230 nan 0.000 0.481 17 V N 6.611 126.561 119.914 0.061 0.000 2.439 17 V HA 0.459 4.579 4.120 -0.000 0.000 0.271 17 V C 0.114 176.311 176.094 0.172 0.000 1.040 17 V CA 0.416 62.737 62.300 0.035 0.000 1.002 17 V CB 0.114 31.931 31.823 -0.011 0.000 1.000 17 V HN 0.797 nan 8.190 nan 0.000 0.477 18 R N 4.324 124.830 120.500 0.011 0.000 2.608 18 R HA 0.474 4.814 4.340 -0.000 0.000 0.255 18 R C -0.481 176.020 176.300 0.335 0.000 1.086 18 R CA -0.869 55.286 56.100 0.092 0.000 1.125 18 R CB 0.529 30.698 30.300 -0.220 0.000 1.193 18 R HN 0.748 nan 8.270 nan 0.000 0.553 19 Q N 0.571 120.514 119.800 0.239 0.000 2.293 19 Q HA 0.435 4.775 4.340 -0.000 0.000 0.251 19 Q C -1.266 174.913 176.000 0.298 0.000 0.930 19 Q CA -0.190 55.723 55.803 0.184 0.000 0.893 19 Q CB 0.716 29.422 28.738 -0.053 0.000 1.215 19 Q HN 0.336 nan 8.270 nan 0.000 0.425 20 L N 4.295 125.648 121.223 0.217 0.000 2.676 20 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 20 L C -2.130 174.730 176.870 -0.017 0.000 0.965 20 L CA -0.450 54.409 54.840 0.031 0.000 0.920 20 L CB 0.944 42.913 42.059 -0.150 0.000 1.260 20 L HN 0.693 nan 8.230 nan 0.000 0.422 21 Y N 5.257 125.480 120.300 -0.129 0.000 2.301 21 Y HA 0.742 5.292 4.550 -0.000 0.000 0.328 21 Y C -0.506 175.163 175.900 -0.384 0.000 1.242 21 Y CA -0.119 57.802 58.100 -0.298 0.000 1.323 21 Y CB 0.922 39.215 38.460 -0.278 0.000 1.266 21 Y HN 0.525 nan 8.280 nan 0.000 0.527 22 I N 5.339 125.140 120.570 -1.281 0.000 2.534 22 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 22 I C -1.304 174.126 176.117 -1.145 0.000 1.077 22 I CA -0.863 59.861 61.300 -0.960 0.000 1.051 22 I CB 1.817 39.327 38.000 -0.816 0.000 1.234 22 I HN 0.562 nan 8.210 nan 0.000 0.425 23 D N 5.488 125.533 120.400 -0.592 0.000 2.317 23 D HA 0.212 4.852 4.640 -0.000 0.000 0.234 23 D C 0.705 176.818 176.300 -0.311 0.000 1.112 23 D CA -0.265 53.508 54.000 -0.379 0.000 0.840 23 D CB 1.089 41.853 40.800 -0.059 0.000 1.078 23 D HN 0.247 nan 8.370 nan 0.000 0.486 24 F N 2.911 122.777 119.950 -0.140 0.000 2.065 24 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 24 F C 2.662 178.389 175.800 -0.121 0.000 1.112 24 F CA 1.073 58.983 58.000 -0.150 0.000 1.212 24 F CB -0.435 38.526 39.000 -0.066 0.000 0.975 24 F HN 0.399 nan 8.300 nan 0.000 0.476 25 R N 0.270 120.852 120.500 0.137 0.000 2.075 25 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 25 R C 2.357 178.676 176.300 0.032 0.000 1.126 25 R CA 1.546 57.702 56.100 0.093 0.000 0.963 25 R CB -0.163 30.187 30.300 0.083 0.000 0.858 25 R HN 0.248 nan 8.270 nan 0.000 0.435 26 K N -0.391 120.005 120.400 -0.007 0.000 2.128 26 K HA -0.070 4.249 4.320 -0.000 0.000 0.202 26 K C 0.709 177.271 176.600 -0.065 0.000 1.050 26 K CA 1.455 57.726 56.287 -0.027 0.000 0.966 26 K CB 0.315 32.801 32.500 -0.024 0.000 0.759 26 K HN 0.066 nan 8.250 nan 0.000 0.454 27 D N 0.347 120.677 120.400 -0.117 0.000 2.324 27 D HA 0.038 4.678 4.640 -0.000 0.000 0.212 27 D C 1.858 178.036 176.300 -0.203 0.000 0.984 27 D CA 0.568 54.473 54.000 -0.158 0.000 0.885 27 D CB 0.436 41.113 40.800 -0.205 0.000 0.996 27 D HN 0.204 nan 8.370 nan 0.000 0.505 28 L N -0.661 120.398 121.223 -0.273 0.000 2.470 28 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 28 L C 1.557 178.229 176.870 -0.330 0.000 1.071 28 L CA 0.635 55.197 54.840 -0.464 0.000 0.850 28 L CB 0.346 41.829 42.059 -0.960 0.000 1.040 28 L HN 0.134 nan 8.230 nan 0.000 0.475 29 G N -1.130 107.594 108.800 -0.126 0.000 2.175 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 29 G C -0.183 174.863 174.900 0.243 0.000 0.982 29 G CA -0.447 44.684 45.100 0.052 0.000 0.641 29 G HN 0.097 nan 8.290 nan 0.000 0.527 30 W N 1.145 122.510 121.300 0.108 0.000 2.216 30 W HA 0.617 5.277 4.660 -0.000 0.000 0.326 30 W C 1.108 177.632 176.519 0.010 0.000 1.319 30 W CA -0.277 57.118 57.345 0.084 0.000 1.213 30 W CB 0.375 29.774 29.460 -0.103 0.000 1.171 30 W HN 0.154 nan 8.180 nan 0.000 0.557 31 K N 2.724 123.305 120.400 0.301 0.000 2.447 31 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 31 K C 1.304 178.007 176.600 0.172 0.000 1.059 31 K CA -0.054 56.343 56.287 0.184 0.000 1.065 31 K CB 0.380 32.991 32.500 0.185 0.000 0.885 31 K HN 0.576 nan 8.250 nan 0.000 0.545 32 W N 0.721 122.052 121.300 0.053 0.000 2.872 32 W HA 0.327 4.986 4.660 -0.000 0.000 0.266 32 W C 0.199 176.744 176.519 0.044 0.000 1.276 32 W CA -0.236 57.117 57.345 0.013 0.000 1.471 32 W CB -0.327 29.062 29.460 -0.119 0.000 1.071 32 W HN -0.228 nan 8.180 nan 0.000 0.619 33 I N 2.485 122.664 120.570 -0.651 0.000 2.452 33 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 33 I C 1.992 178.056 176.117 -0.088 0.000 1.079 33 I CA 0.108 61.069 61.300 -0.564 0.000 1.387 33 I CB 0.790 38.117 38.000 -1.122 0.000 1.404 33 I HN 0.034 nan 8.210 nan 0.000 0.522 34 H N 6.433 125.512 119.070 0.016 0.000 2.465 34 H HA 0.215 4.771 4.556 -0.000 0.000 0.289 34 H C -0.182 175.194 175.328 0.080 0.000 1.022 34 H CA 0.804 56.920 56.048 0.113 0.000 1.340 34 H CB 0.819 30.729 29.762 0.248 0.000 1.437 34 H HN 0.625 nan 8.280 nan 0.000 0.539 35 E N 0.563 120.824 120.200 0.102 0.000 2.321 35 E HA 0.303 4.652 4.350 -0.000 0.000 0.281 35 E C -2.785 173.865 176.600 0.083 0.000 0.910 35 E CA -2.074 54.376 56.400 0.083 0.000 0.770 35 E CB 2.895 32.669 29.700 0.124 0.000 1.225 35 E HN 0.196 nan 8.360 nan 0.000 0.417 36 P HA 0.116 nan 4.420 nan 0.000 0.284 36 P C 0.003 177.449 177.300 0.242 0.000 1.292 36 P CA -0.700 62.503 63.100 0.171 0.000 0.800 36 P CB 0.700 32.507 31.700 0.179 0.000 1.188 37 K N -0.369 120.128 120.400 0.160 0.000 2.525 37 K HA 0.315 4.635 4.320 -0.000 0.000 0.192 37 K C 0.720 177.384 176.600 0.106 0.000 1.029 37 K CA 0.257 56.642 56.287 0.163 0.000 1.029 37 K CB -0.700 31.849 32.500 0.083 0.000 0.814 37 K HN 0.625 nan 8.250 nan 0.000 0.503 38 G N 0.707 109.507 108.800 -0.000 0.000 2.322 38 G HA2 0.379 4.338 3.960 -0.000 0.000 0.295 38 G HA3 0.379 4.338 3.960 -0.000 0.000 0.295 38 G C -2.155 172.555 174.900 -0.317 0.000 1.369 38 G CA -0.791 44.019 45.100 -0.483 0.000 0.821 38 G HN 0.225 nan 8.290 nan 0.000 0.536 39 Y N -1.581 118.153 120.300 -0.944 0.000 2.677 39 Y HA 0.740 5.289 4.550 -0.000 0.000 0.334 39 Y C -1.332 174.225 175.900 -0.573 0.000 1.196 39 Y CA -1.656 56.138 58.100 -0.510 0.000 1.059 39 Y CB 0.510 38.836 38.460 -0.223 0.000 1.315 39 Y HN 0.692 nan 8.280 nan 0.000 0.455 40 H N 1.732 120.679 119.070 -0.205 0.000 2.782 40 H HA 0.664 5.220 4.556 -0.000 0.000 0.285 40 H C 0.289 175.447 175.328 -0.284 0.000 1.093 40 H CA 0.330 56.257 56.048 -0.201 0.000 1.410 40 H CB 1.773 31.577 29.762 0.070 0.000 1.439 40 H HN 0.878 nan 8.280 nan 0.000 0.469 41 A N 3.447 126.041 122.820 -0.377 0.000 2.085 41 A HA 0.086 4.405 4.320 -0.000 0.000 0.208 41 A C 0.525 178.148 177.584 0.064 0.000 1.191 41 A CA -0.095 51.811 52.037 -0.219 0.000 0.799 41 A CB 0.126 18.864 19.000 -0.436 0.000 0.877 41 A HN 0.834 nan 8.150 nan 0.000 0.473 42 N N -1.957 116.825 118.700 0.136 0.000 6.535 42 N HA -0.123 4.617 4.740 -0.000 0.000 0.409 42 N C -0.460 175.296 175.510 0.410 0.000 0.975 42 N CA 1.733 54.971 53.050 0.314 0.000 1.813 42 N CB -0.994 37.666 38.487 0.289 0.000 0.751 42 N HN 1.160 nan 8.380 nan 0.000 0.467 43 F N -3.214 116.786 119.950 0.083 0.000 2.769 43 F HA 0.562 5.089 4.527 -0.001 0.000 0.313 43 F C -1.281 174.567 175.800 0.079 0.000 1.146 43 F CA -1.511 56.526 58.000 0.062 0.000 0.934 43 F CB 0.440 39.462 39.000 0.036 0.000 1.283 43 F HN 0.605 nan 8.300 nan 0.000 0.443 44 c N 3.018 121.544 118.600 -0.124 0.000 2.347 44 c HA 0.859 5.428 4.570 -0.000 0.000 0.353 44 c C -0.407 173.509 174.090 -0.289 0.000 1.273 44 c CA -0.376 55.837 56.329 -0.192 0.000 1.861 44 c CB 0.007 42.499 42.510 -0.029 0.000 2.420 44 c HN 0.783 nan 8.230 nan 0.000 0.542 45 L N 2.952 123.984 121.223 -0.319 0.000 2.466 45 L HA 0.948 5.288 4.340 -0.000 0.000 0.258 45 L C -0.236 176.586 176.870 -0.080 0.000 0.973 45 L CA 0.724 55.437 54.840 -0.212 0.000 0.826 45 L CB 1.852 43.698 42.059 -0.355 0.000 1.372 45 L HN 1.073 nan 8.230 nan 0.000 0.409 46 G N 3.123 111.914 108.800 -0.016 0.000 2.379 46 G HA2 0.200 4.160 3.960 -0.000 0.000 0.609 46 G HA3 0.200 4.160 3.960 -0.000 0.000 0.609 46 G C -3.321 171.601 174.900 0.036 0.000 1.484 46 G CA -0.661 44.445 45.100 0.009 0.000 0.921 46 G HN 0.543 nan 8.290 nan 0.000 0.658 47 P HA 0.348 nan 4.420 nan 0.000 0.270 47 P C 0.075 177.413 177.300 0.064 0.000 1.223 47 P CA -0.257 62.857 63.100 0.023 0.000 0.785 47 P CB 0.997 32.688 31.700 -0.016 0.000 0.923 48 c N 3.725 122.386 118.600 0.103 0.000 2.566 48 c HA 0.286 4.855 4.570 -0.000 0.000 0.300 48 c C -1.620 172.565 174.090 0.159 0.000 1.147 48 c CA -1.336 55.106 56.329 0.190 0.000 1.644 48 c CB -0.494 42.117 42.510 0.168 0.000 1.691 48 c HN 0.529 nan 8.230 nan 0.000 0.440 49 P HA -0.070 nan 4.420 nan 0.000 0.271 49 P C -0.467 176.958 177.300 0.208 0.000 1.244 49 P CA -0.089 63.084 63.100 0.122 0.000 0.793 49 P CB 0.611 32.330 31.700 0.031 0.000 0.984 50 Y N 1.877 122.223 120.300 0.077 0.000 2.712 50 Y HA 0.019 4.569 4.550 -0.001 0.000 0.333 50 Y C 1.447 177.411 175.900 0.106 0.000 1.225 50 Y CA 0.033 58.176 58.100 0.072 0.000 1.499 50 Y CB -0.475 38.013 38.460 0.046 0.000 1.288 50 Y HN 0.351 nan 8.280 nan 0.000 0.575 51 I N 5.586 125.819 120.570 -0.562 0.000 5.908 51 I HA -0.322 3.848 4.170 -0.000 0.000 0.126 51 I C -0.822 175.237 176.117 -0.097 0.000 1.818 51 I CA 0.611 61.601 61.300 -0.516 0.000 2.044 51 I CB -0.912 36.622 38.000 -0.778 0.000 3.408 51 I HN 0.755 nan 8.210 nan 0.000 0.171 52 W N 2.196 123.397 121.300 -0.166 0.000 2.296 52 W HA 0.516 5.176 4.660 -0.000 0.000 0.333 52 W C 0.736 177.202 176.519 -0.089 0.000 0.931 52 W CA -0.105 57.177 57.345 -0.105 0.000 1.538 52 W CB 0.646 30.071 29.460 -0.058 0.000 1.417 52 W HN 0.227 nan 8.180 nan 0.000 0.380 53 S N 3.836 119.199 115.700 -0.560 0.000 3.484 53 S HA -0.239 4.231 4.470 -0.000 0.000 0.384 53 S C -0.178 174.264 174.600 -0.262 0.000 0.932 53 S CA 0.580 58.472 58.200 -0.513 0.000 1.293 53 S CB -1.762 60.976 63.200 -0.769 0.000 0.919 53 S HN 0.494 nan 8.310 nan 0.000 0.540 54 L N 1.641 122.768 121.223 -0.160 0.000 2.260 54 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 54 L C 1.563 178.396 176.870 -0.061 0.000 1.057 54 L CA -0.700 54.097 54.840 -0.072 0.000 0.811 54 L CB 0.777 42.816 42.059 -0.033 0.000 1.184 54 L HN 0.209 nan 8.230 nan 0.000 0.429 55 D N 2.086 122.463 120.400 -0.038 0.000 2.242 55 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 55 D C 1.008 177.304 176.300 -0.006 0.000 1.005 55 D CA 2.012 55.997 54.000 -0.024 0.000 0.856 55 D CB 0.331 41.132 40.800 0.002 0.000 1.001 55 D HN 0.669 nan 8.370 nan 0.000 0.452 56 T N -3.457 111.114 114.554 0.029 0.000 2.804 56 T HA 0.318 4.667 4.350 -0.000 0.000 0.272 56 T C 0.998 175.733 174.700 0.057 0.000 0.986 56 T CA -0.649 61.478 62.100 0.044 0.000 0.999 56 T CB 1.066 69.976 68.868 0.069 0.000 1.307 56 T HN 0.017 nan 8.240 nan 0.000 0.586 57 Q N -0.931 118.911 119.800 0.070 0.000 2.079 57 Q HA -0.088 4.251 4.340 -0.000 0.000 0.200 57 Q C 1.866 177.921 176.000 0.092 0.000 0.974 57 Q CA 1.427 57.273 55.803 0.071 0.000 0.840 57 Q CB -0.361 28.416 28.738 0.065 0.000 0.898 57 Q HN 0.785 nan 8.270 nan 0.000 0.430 58 Y N 1.126 121.433 120.300 0.011 0.000 2.315 58 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 58 Y C 2.199 178.110 175.900 0.018 0.000 1.154 58 Y CA 1.583 59.687 58.100 0.006 0.000 1.229 58 Y CB -0.110 38.347 38.460 -0.005 0.000 0.980 58 Y HN 0.015 nan 8.280 nan 0.000 0.540 59 S N 0.470 116.160 115.700 -0.017 0.000 2.356 59 S HA -0.205 4.264 4.470 -0.000 0.000 0.223 59 S C 1.800 176.357 174.600 -0.071 0.000 1.032 59 S CA 1.773 59.930 58.200 -0.072 0.000 1.005 59 S CB -0.265 62.949 63.200 0.023 0.000 0.867 59 S HN 0.501 nan 8.310 nan 0.000 0.449 60 K N 0.932 121.337 120.400 0.009 0.000 2.026 60 K HA -0.019 4.300 4.320 -0.000 0.000 0.208 60 K C 2.091 178.711 176.600 0.034 0.000 1.048 60 K CA 1.236 57.594 56.287 0.118 0.000 0.929 60 K CB -0.592 32.012 32.500 0.173 0.000 0.713 60 K HN 0.134 nan 8.250 nan 0.000 0.439 61 V N 1.707 121.586 119.914 -0.059 0.000 2.392 61 V HA -0.226 3.893 4.120 -0.000 0.000 0.249 61 V C 2.155 178.150 176.094 -0.165 0.000 1.059 61 V CA 1.426 63.662 62.300 -0.107 0.000 1.051 61 V CB -0.386 31.386 31.823 -0.085 0.000 0.658 61 V HN 0.245 nan 8.190 nan 0.000 0.455 62 L N 0.266 121.299 121.223 -0.318 0.000 2.217 62 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 62 L C 2.343 179.171 176.870 -0.071 0.000 1.107 62 L CA 2.008 56.665 54.840 -0.305 0.000 0.783 62 L CB -0.868 40.852 42.059 -0.566 0.000 0.919 62 L HN 0.227 nan 8.230 nan 0.000 0.442 63 A N -0.804 122.000 122.820 -0.028 0.000 1.872 63 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 63 A C 2.215 179.798 177.584 -0.002 0.000 1.187 63 A CA 1.427 53.504 52.037 0.067 0.000 0.614 63 A CB -0.679 18.444 19.000 0.206 0.000 0.826 63 A HN 0.399 nan 8.150 nan 0.000 0.442 64 L N -1.784 119.352 121.223 -0.145 0.000 1.989 64 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 64 L C 2.606 179.309 176.870 -0.278 0.000 1.071 64 L CA 2.170 56.788 54.840 -0.371 0.000 0.749 64 L CB -0.813 40.961 42.059 -0.475 0.000 0.890 64 L HN 0.615 nan 8.230 nan 0.000 0.431 65 Y N 1.213 121.359 120.300 -0.257 0.000 2.053 65 Y HA -0.386 4.164 4.550 -0.000 0.000 0.277 65 Y C 2.498 178.356 175.900 -0.068 0.000 1.159 65 Y CA 2.287 60.288 58.100 -0.164 0.000 1.125 65 Y CB -0.509 37.882 38.460 -0.116 0.000 0.969 65 Y HN 0.208 nan 8.280 nan 0.000 0.492 66 N N 0.039 118.850 118.700 0.185 0.000 2.061 66 N HA -0.297 4.443 4.740 -0.000 0.000 0.193 66 N C 2.020 177.533 175.510 0.005 0.000 1.030 66 N CA 1.806 54.922 53.050 0.110 0.000 0.856 66 N CB -0.459 38.108 38.487 0.133 0.000 1.023 66 N HN 0.650 nan 8.380 nan 0.000 0.424 67 Q N -0.937 118.874 119.800 0.017 0.000 2.181 67 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 67 Q C 1.281 177.345 176.000 0.107 0.000 0.980 67 Q CA 1.457 57.294 55.803 0.057 0.000 0.862 67 Q CB -0.100 28.673 28.738 0.059 0.000 0.905 67 Q HN 0.697 nan 8.270 nan 0.000 0.429 68 H N -1.311 117.656 119.070 -0.171 0.000 2.547 68 H HA 0.106 4.662 4.556 -0.000 0.000 0.272 68 H C 0.014 175.199 175.328 -0.239 0.000 0.971 68 H CA 0.163 56.094 56.048 -0.194 0.000 1.245 68 H CB 0.551 30.186 29.762 -0.211 0.000 1.440 68 H HN 0.212 nan 8.280 nan 0.000 0.540 69 N N 1.249 119.832 118.700 -0.194 0.000 2.886 69 N HA 0.167 4.906 4.740 -0.000 0.000 0.285 69 N C -2.829 172.622 175.510 -0.098 0.000 1.706 69 N CA -1.398 51.520 53.050 -0.220 0.000 0.904 69 N CB 1.034 39.245 38.487 -0.460 0.000 1.224 69 N HN 0.080 nan 8.380 nan 0.000 0.488 70 P HA 0.043 nan 4.420 nan 0.000 0.261 70 P C 0.669 177.969 177.300 0.000 0.000 1.165 70 P CA 0.797 63.888 63.100 -0.016 0.000 0.759 70 P CB 0.379 32.067 31.700 -0.019 0.000 0.772 71 G N 3.246 112.059 108.800 0.021 0.000 2.381 71 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.281 71 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.281 71 G C 0.674 175.602 174.900 0.047 0.000 0.984 71 G CA 0.012 45.131 45.100 0.032 0.000 1.339 71 G HN 0.713 nan 8.290 nan 0.000 0.485 72 A N 1.048 123.917 122.820 0.081 0.000 2.431 72 A HA 0.712 5.031 4.320 -0.000 0.000 0.239 72 A C 1.693 179.354 177.584 0.127 0.000 1.230 72 A CA 1.311 53.426 52.037 0.130 0.000 0.928 72 A CB 0.144 19.293 19.000 0.248 0.000 1.006 72 A HN 2.351 nan 8.150 nan 0.000 0.520 73 S N -1.946 113.808 115.700 0.090 0.000 3.635 73 S HA -0.131 4.339 4.470 -0.000 0.000 0.328 73 S C 0.050 174.693 174.600 0.072 0.000 1.135 73 S CA 1.267 59.510 58.200 0.071 0.000 0.942 73 S CB -1.690 61.545 63.200 0.059 0.000 0.930 73 S HN 2.231 nan 8.310 nan 0.000 0.512 74 A N -0.099 122.774 122.820 0.087 0.000 2.604 74 A HA 0.800 5.119 4.320 -0.000 0.000 0.285 74 A C -0.161 177.459 177.584 0.061 0.000 1.095 74 A CA 0.443 52.513 52.037 0.057 0.000 0.842 74 A CB 0.701 19.703 19.000 0.003 0.000 1.385 74 A HN 1.810 nan 8.150 nan 0.000 0.404 75 A N 2.508 125.356 122.820 0.048 0.000 2.602 75 A HA 0.988 5.308 4.320 -0.000 0.000 0.290 75 A C -3.269 174.337 177.584 0.037 0.000 1.114 75 A CA -1.373 50.689 52.037 0.041 0.000 0.683 75 A CB 0.645 19.684 19.000 0.064 0.000 1.281 75 A HN 0.470 nan 8.150 nan 0.000 0.416 76 P HA 0.386 nan 4.420 nan 0.000 0.271 76 P C -0.581 176.759 177.300 0.067 0.000 1.216 76 P CA -0.123 63.007 63.100 0.050 0.000 0.776 76 P CB 0.507 32.237 31.700 0.050 0.000 0.881 77 C N 3.683 123.025 119.300 0.070 0.000 2.391 77 C HA 0.404 4.864 4.460 -0.000 0.000 0.339 77 C C 0.574 175.604 174.990 0.065 0.000 1.205 77 C CA -0.586 58.472 59.018 0.068 0.000 1.937 77 C CB 0.302 28.081 27.740 0.066 0.000 2.341 77 C HN 0.742 nan 8.230 nan 0.000 0.516 78 c N 7.188 125.826 118.600 0.064 0.000 2.345 78 c HA 0.571 5.141 4.570 -0.000 0.000 0.349 78 c C 0.242 174.359 174.090 0.045 0.000 1.130 78 c CA -0.150 56.212 56.329 0.056 0.000 1.574 78 c CB -2.312 40.230 42.510 0.053 0.000 2.108 78 c HN 0.783 nan 8.230 nan 0.000 0.516 79 V N 5.092 125.031 119.914 0.041 0.000 2.919 79 V HA 0.795 4.914 4.120 -0.000 0.000 0.316 79 V C -2.445 173.669 176.094 0.034 0.000 1.077 79 V CA -2.334 59.993 62.300 0.045 0.000 0.977 79 V CB 1.638 33.490 31.823 0.048 0.000 1.039 79 V HN 0.607 nan 8.190 nan 0.000 0.441 80 P HA 0.115 nan 4.420 nan 0.000 0.271 80 P C -0.488 176.826 177.300 0.024 0.000 1.233 80 P CA 0.298 63.420 63.100 0.038 0.000 0.789 80 P CB 1.230 32.967 31.700 0.061 0.000 0.951 81 Q N 0.880 120.687 119.800 0.012 0.000 2.534 81 Q HA 0.227 4.566 4.340 -0.000 0.000 0.207 81 Q C -0.106 175.898 176.000 0.006 0.000 0.735 81 Q CA -0.087 55.718 55.803 0.002 0.000 0.904 81 Q CB 0.338 29.065 28.738 -0.019 0.000 1.294 81 Q HN 0.445 nan 8.270 nan 0.000 0.553 82 A N 2.346 125.168 122.820 0.003 0.000 2.249 82 A HA 0.613 4.933 4.320 -0.000 0.000 0.314 82 A C -0.975 176.624 177.584 0.026 0.000 1.290 82 A CA -0.535 51.507 52.037 0.008 0.000 0.893 82 A CB 0.299 19.296 19.000 -0.006 0.000 1.165 82 A HN 0.421 nan 8.150 nan 0.000 0.530 83 L N 2.475 123.720 121.223 0.038 0.000 2.334 83 L HA 0.521 4.861 4.340 -0.000 0.000 0.276 83 L C 0.235 177.140 176.870 0.058 0.000 1.014 83 L CA -0.348 54.527 54.840 0.059 0.000 0.815 83 L CB 1.894 43.994 42.059 0.069 0.000 1.268 83 L HN 0.770 nan 8.230 nan 0.000 0.428 84 E N 3.345 123.590 120.200 0.076 0.000 2.299 84 E HA 0.500 4.850 4.350 -0.000 0.000 0.260 84 E C -2.453 174.196 176.600 0.082 0.000 0.944 84 E CA -1.801 54.642 56.400 0.071 0.000 0.815 84 E CB 2.349 32.092 29.700 0.071 0.000 1.252 84 E HN 0.315 nan 8.360 nan 0.000 0.418 85 P HA 0.252 nan 4.420 nan 0.000 0.293 85 P C -1.076 176.256 177.300 0.053 0.000 1.304 85 P CA -0.431 62.702 63.100 0.056 0.000 0.767 85 P CB 0.970 32.697 31.700 0.044 0.000 1.247 86 L N 0.379 121.614 121.223 0.020 0.000 2.620 86 L HA 0.414 4.753 4.340 -0.000 0.000 0.261 86 L C -2.752 174.117 176.870 -0.002 0.000 0.978 86 L CA -2.224 52.608 54.840 -0.013 0.000 0.897 86 L CB 1.653 43.614 42.059 -0.165 0.000 1.207 86 L HN 0.129 nan 8.230 nan 0.000 0.425 87 P HA 0.155 nan 4.420 nan 0.000 0.261 87 P C -0.510 176.810 177.300 0.032 0.000 1.203 87 P CA 0.399 63.519 63.100 0.033 0.000 0.767 87 P CB 0.276 32.001 31.700 0.043 0.000 0.785 88 I N 0.892 121.481 120.570 0.032 0.000 3.264 88 I HA 0.769 4.939 4.170 -0.000 0.000 0.309 88 I C -0.999 175.152 176.117 0.057 0.000 1.099 88 I CA -1.503 59.814 61.300 0.027 0.000 0.989 88 I CB 2.415 40.394 38.000 -0.035 0.000 1.250 88 I HN -0.046 nan 8.210 nan 0.000 0.478 89 V N 2.477 122.431 119.914 0.068 0.000 2.610 89 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 89 V C -1.396 174.765 176.094 0.111 0.000 1.067 89 V CA -0.388 61.932 62.300 0.033 0.000 0.894 89 V CB 1.261 33.085 31.823 0.001 0.000 1.015 89 V HN 0.798 nan 8.190 nan 0.000 0.432 90 Y N 2.924 123.190 120.300 -0.057 0.000 2.512 90 Y HA 0.828 5.378 4.550 -0.001 0.000 0.348 90 Y C -1.541 174.320 175.900 -0.065 0.000 0.990 90 Y CA -1.841 56.286 58.100 0.046 0.000 1.033 90 Y CB 1.378 39.992 38.460 0.258 0.000 1.259 90 Y HN 0.502 nan 8.280 nan 0.000 0.461 91 Y N 2.043 122.380 120.300 0.061 0.000 2.313 91 Y HA 0.527 5.077 4.550 -0.001 0.000 0.332 91 Y C -0.344 175.549 175.900 -0.012 0.000 1.071 91 Y CA -0.686 57.371 58.100 -0.071 0.000 1.169 91 Y CB 1.749 40.177 38.460 -0.053 0.000 1.192 91 Y HN 0.544 nan 8.280 nan 0.000 0.487 92 V N 4.569 124.498 119.914 0.025 0.000 2.250 92 V HA 0.535 4.654 4.120 -0.000 0.000 0.268 92 V C 0.601 176.727 176.094 0.052 0.000 1.043 92 V CA 0.300 62.628 62.300 0.046 0.000 0.814 92 V CB 0.019 31.826 31.823 -0.028 0.000 1.072 92 V HN 1.160 nan 8.190 nan 0.000 0.451 93 G N 4.610 113.459 108.800 0.080 0.000 2.972 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 93 G C 0.794 175.735 174.900 0.067 0.000 1.506 93 G CA 0.515 45.646 45.100 0.051 0.000 1.016 93 G HN 0.471 nan 8.290 nan 0.000 0.563 94 R N 0.311 120.855 120.500 0.073 0.000 2.342 94 R HA 0.199 4.539 4.340 -0.000 0.000 0.204 94 R C 0.339 176.749 176.300 0.184 0.000 0.882 94 R CA 0.082 56.238 56.100 0.093 0.000 1.041 94 R CB 0.447 30.764 30.300 0.030 0.000 1.188 94 R HN 0.313 nan 8.270 nan 0.000 0.598 95 K N 3.130 123.579 120.400 0.083 0.000 2.250 95 K HA 0.185 4.505 4.320 -0.000 0.000 0.285 95 K C -2.395 174.127 176.600 -0.129 0.000 1.097 95 K CA -1.667 54.617 56.287 -0.005 0.000 0.913 95 K CB 1.086 33.563 32.500 -0.039 0.000 1.179 95 K HN -0.021 nan 8.250 nan 0.000 0.462 96 P HA -0.025 nan 4.420 nan 0.000 0.266 96 P C -0.875 176.122 177.300 -0.506 0.000 1.215 96 P CA 0.099 62.737 63.100 -0.769 0.000 0.763 96 P CB 0.573 31.631 31.700 -1.070 0.000 0.806 97 K N 2.514 122.551 120.400 -0.605 0.000 2.312 97 K HA 0.293 4.613 4.320 -0.000 0.000 0.287 97 K C -0.363 175.995 176.600 -0.403 0.000 1.062 97 K CA -0.609 55.361 56.287 -0.527 0.000 0.934 97 K CB 0.797 32.851 32.500 -0.743 0.000 1.027 97 K HN 0.266 nan 8.250 nan 0.000 0.478 98 V N 5.002 124.788 119.914 -0.213 0.000 2.328 98 V HA 0.196 4.315 4.120 -0.000 0.000 0.278 98 V C 0.004 176.078 176.094 -0.033 0.000 1.021 98 V CA -0.399 61.839 62.300 -0.103 0.000 0.838 98 V CB 0.664 32.436 31.823 -0.085 0.000 0.999 98 V HN 0.875 nan 8.190 nan 0.000 0.447 99 E N 3.902 124.123 120.200 0.035 0.000 2.458 99 E HA 0.561 4.910 4.350 -0.000 0.000 0.278 99 E C -1.520 175.121 176.600 0.068 0.000 1.004 99 E CA -1.202 55.234 56.400 0.060 0.000 0.823 99 E CB 1.589 31.350 29.700 0.103 0.000 1.396 99 E HN 0.364 nan 8.360 nan 0.000 0.463 100 Q N 0.733 120.565 119.800 0.053 0.000 2.243 100 Q HA 0.401 4.740 4.340 -0.000 0.000 0.252 100 Q C -0.655 175.370 176.000 0.043 0.000 0.909 100 Q CA -0.461 55.367 55.803 0.042 0.000 0.922 100 Q CB 1.840 30.598 28.738 0.033 0.000 1.215 100 Q HN 0.473 nan 8.270 nan 0.000 0.427 101 L N 1.744 122.986 121.223 0.031 0.000 2.277 101 L HA 0.241 4.580 4.340 -0.000 0.000 0.284 101 L C 0.399 177.292 176.870 0.039 0.000 1.028 101 L CA -0.324 54.534 54.840 0.030 0.000 0.835 101 L CB 1.568 43.634 42.059 0.011 0.000 1.215 101 L HN 0.546 nan 8.230 nan 0.000 0.425 102 S N 2.958 118.684 115.700 0.044 0.000 2.585 102 S HA 0.136 4.606 4.470 -0.000 0.000 0.273 102 S C 0.475 175.117 174.600 0.070 0.000 1.339 102 S CA -0.306 57.923 58.200 0.050 0.000 1.028 102 S CB 0.235 63.459 63.200 0.039 0.000 0.906 102 S HN 0.780 nan 8.310 nan 0.000 0.528 103 N N 1.401 120.144 118.700 0.073 0.000 2.686 103 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 103 N C -0.264 175.322 175.510 0.126 0.000 1.001 103 N CA 0.914 54.018 53.050 0.090 0.000 0.764 103 N CB -0.919 37.615 38.487 0.079 0.000 0.898 103 N HN 0.566 nan 8.380 nan 0.000 0.544 104 M N -0.655 119.030 119.600 0.142 0.000 2.449 104 M HA 0.383 4.863 4.480 -0.000 0.000 0.262 104 M C -0.101 176.396 176.300 0.329 0.000 1.152 104 M CA 0.680 56.103 55.300 0.205 0.000 1.104 104 M CB 0.796 33.442 32.600 0.076 0.000 1.416 104 M HN 0.254 nan 8.290 nan 0.000 0.519 105 I N -0.457 120.265 120.570 0.254 0.000 2.646 105 I HA 0.436 4.605 4.170 -0.000 0.000 0.299 105 I C -0.902 175.307 176.117 0.155 0.000 1.036 105 I CA -1.300 60.152 61.300 0.253 0.000 1.074 105 I CB 2.244 40.398 38.000 0.256 0.000 1.258 105 I HN -0.308 nan 8.210 nan 0.000 0.430 106 V N 5.672 125.665 119.914 0.132 0.000 2.435 106 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 106 V C 0.586 176.702 176.094 0.036 0.000 1.030 106 V CA -0.216 62.135 62.300 0.084 0.000 0.881 106 V CB 1.627 33.504 31.823 0.090 0.000 0.983 106 V HN 0.755 nan 8.190 nan 0.000 0.445 107 R N 3.318 123.821 120.500 0.005 0.000 2.074 107 R HA 0.245 4.584 4.340 -0.000 0.000 0.218 107 R C 0.779 177.033 176.300 -0.076 0.000 1.137 107 R CA 1.248 57.320 56.100 -0.047 0.000 0.998 107 R CB 0.112 30.393 30.300 -0.031 0.000 0.895 107 R HN 0.870 nan 8.270 nan 0.000 0.442 108 S N -1.050 114.623 115.700 -0.045 0.000 2.599 108 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 108 S C -0.175 174.405 174.600 -0.033 0.000 1.094 108 S CA -1.005 57.163 58.200 -0.052 0.000 0.931 108 S CB 2.302 65.465 63.200 -0.061 0.000 1.093 108 S HN 0.179 nan 8.310 nan 0.000 0.488 109 c N 0.799 119.376 118.600 -0.039 0.000 2.668 109 c HA 1.017 5.587 4.570 -0.000 0.000 0.355 109 c C -0.743 173.314 174.090 -0.055 0.000 1.277 109 c CA -0.734 55.579 56.329 -0.026 0.000 1.787 109 c CB 1.363 43.868 42.510 -0.008 0.000 2.233 109 c HN 1.169 nan 8.230 nan 0.000 0.495 110 K N -0.674 119.703 120.400 -0.038 0.000 2.572 110 K HA 0.499 4.819 4.320 -0.000 0.000 0.263 110 K C -1.756 174.831 176.600 -0.022 0.000 0.932 110 K CA -0.226 56.024 56.287 -0.063 0.000 0.838 110 K CB -0.249 32.215 32.500 -0.061 0.000 1.366 110 K HN 0.559 nan 8.250 nan 0.000 0.425 111 c N 2.829 121.410 118.600 -0.032 0.000 2.464 111 c HA 0.810 5.380 4.570 -0.000 0.000 0.370 111 c C 0.041 174.147 174.090 0.026 0.000 1.267 111 c CA 0.394 56.736 56.329 0.022 0.000 1.781 111 c CB -1.281 41.259 42.510 0.049 0.000 2.431 111 c HN 0.862 nan 8.230 nan 0.000 0.556 112 S N 0.000 115.730 115.700 0.049 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.244 58.200 0.073 0.000 1.107 112 S CB 0.000 63.239 63.200 0.066 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517