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 1lkt_1_D DATA FIRST_RESID 6 DATA SEQUENCE ANVVVSNPRP IFTESRSFKA VANGKIYIGQ IDTDPVNPAN QIPVYIENED DATA SEQUENCE GSHVQITQPL IINAAGKIVY NGQLVKIVTV QGHSMAIYDA NGSQVDYIAN DATA SEQUENCE VLKY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 N N -0.226 118.475 118.700 0.002 0.000 2.348 7 N HA -0.002 nan 4.740 nan 0.000 0.183 7 N C -0.706 174.805 175.510 0.002 0.000 1.094 7 N CA 0.231 53.282 53.050 0.002 0.000 0.885 7 N CB 0.735 39.224 38.487 0.002 0.000 1.065 7 N HN -0.051 8.330 8.380 0.002 0.000 0.472 8 V N 2.253 122.168 119.914 0.003 0.000 2.389 8 V HA 0.014 nan 4.120 nan 0.000 0.264 8 V C -0.704 175.392 176.094 0.004 0.000 1.049 8 V CA -0.487 61.815 62.300 0.004 0.000 0.932 8 V CB -0.908 30.918 31.823 0.004 0.000 1.011 8 V HN -0.616 7.576 8.190 0.003 0.000 0.475 9 V N 8.209 128.125 119.914 0.004 0.000 2.567 9 V HA 0.324 nan 4.120 nan 0.000 0.289 9 V C -0.514 175.583 176.094 0.005 0.000 1.049 9 V CA -0.287 62.016 62.300 0.004 0.000 0.969 9 V CB 1.392 33.217 31.823 0.003 0.000 0.995 9 V HN 0.099 8.292 8.190 0.004 0.000 0.471 10 V N 4.211 124.128 119.914 0.005 0.000 2.583 10 V HA 0.426 nan 4.120 nan 0.000 0.287 10 V C -0.851 175.246 176.094 0.006 0.000 1.051 10 V CA -0.113 62.190 62.300 0.006 0.000 1.010 10 V CB 0.132 31.958 31.823 0.005 0.000 0.988 10 V HN 0.302 8.494 8.190 0.004 0.000 0.478 11 S N 4.187 119.891 115.700 0.007 0.000 2.757 11 S HA 0.156 nan 4.470 nan 0.000 0.285 11 S C -1.846 172.759 174.600 0.008 0.000 1.196 11 S CA -0.764 57.440 58.200 0.007 0.000 0.856 11 S CB 1.397 64.600 63.200 0.006 0.000 1.212 11 S HN 0.192 8.506 8.310 0.007 0.000 0.516 12 N N 0.422 119.126 118.700 0.007 0.000 2.511 12 N HA 0.307 nan 4.740 nan 0.000 0.249 12 N C -1.669 173.845 175.510 0.007 0.000 0.971 12 N CA -2.012 51.042 53.050 0.008 0.000 0.938 12 N CB 0.754 39.245 38.487 0.006 0.000 1.131 12 N HN 0.414 8.797 8.380 0.006 0.000 0.505 13 P HA 0.037 nan 4.420 nan 0.000 0.235 13 P C -1.052 176.260 177.300 0.019 0.000 1.177 13 P CA 0.326 63.435 63.100 0.015 0.000 0.785 13 P CB 0.592 32.303 31.700 0.019 0.000 0.885 14 R N 1.472 121.984 120.500 0.020 0.000 2.351 14 R HA 0.162 nan 4.340 nan 0.000 0.318 14 R C -1.380 174.928 176.300 0.012 0.000 1.055 14 R CA -1.278 54.841 56.100 0.032 0.000 0.968 14 R CB -0.266 30.056 30.300 0.036 0.000 0.974 14 R HN -0.257 8.023 8.270 0.018 0.000 0.439 15 P HA 0.041 nan 4.420 nan 0.000 0.269 15 P C -1.661 175.561 177.300 -0.131 0.000 1.209 15 P CA -0.346 62.695 63.100 -0.099 0.000 0.776 15 P CB 0.701 32.365 31.700 -0.059 0.000 0.876 16 I N 0.075 120.441 120.570 -0.339 0.000 2.608 16 I HA 0.439 nan 4.170 nan 0.000 0.295 16 I C -1.471 174.336 176.117 -0.517 0.000 1.049 16 I CA -1.417 59.752 61.300 -0.218 0.000 1.063 16 I CB 2.828 40.770 38.000 -0.095 0.000 1.248 16 I HN -0.258 7.707 8.210 -0.407 0.000 0.424 17 F N 6.219 126.159 119.950 -0.017 0.000 2.427 17 F HA 0.371 nan 4.527 nan 0.000 0.348 17 F C -1.222 174.559 175.800 -0.032 0.000 1.125 17 F CA -1.414 56.576 58.000 -0.018 0.000 0.989 17 F CB 1.642 40.633 39.000 -0.014 0.000 1.165 17 F HN 0.886 9.201 8.300 0.225 0.120 0.442 18 T N -0.821 113.763 114.554 0.051 0.000 2.926 18 T HA 0.521 nan 4.350 nan 0.000 0.289 18 T C -0.718 174.007 174.700 0.042 0.000 1.054 18 T CA -2.835 59.273 62.100 0.013 0.000 1.015 18 T CB 2.493 71.339 68.868 -0.036 0.000 1.167 18 T HN 0.090 8.337 8.240 0.011 0.000 0.526 19 E N 2.303 122.519 120.200 0.027 0.000 2.409 19 E HA 0.048 nan 4.350 nan 0.000 0.257 19 E C 0.670 177.301 176.600 0.051 0.000 1.150 19 E CA 0.259 56.682 56.400 0.038 0.000 0.942 19 E CB 0.635 30.355 29.700 0.032 0.000 0.979 19 E HN 0.278 8.638 8.360 -0.000 0.000 0.447 20 S N 0.925 116.651 115.700 0.042 0.000 2.535 20 S HA 0.086 nan 4.470 nan 0.000 0.214 20 S C 0.541 175.168 174.600 0.046 0.000 0.980 20 S CA 1.275 59.501 58.200 0.043 0.000 0.907 20 S CB 0.219 63.437 63.200 0.029 0.000 0.790 20 S HN 0.394 8.724 8.310 0.033 0.000 0.510 21 R N -0.949 119.579 120.500 0.046 0.000 2.419 21 R HA 0.164 nan 4.340 nan 0.000 0.235 21 R C -1.173 175.162 176.300 0.058 0.000 0.899 21 R CA 0.116 56.243 56.100 0.044 0.000 1.048 21 R CB 1.051 31.370 30.300 0.032 0.000 1.182 21 R HN 0.316 8.571 8.270 0.044 0.041 0.544 22 S N -2.191 113.555 115.700 0.075 0.000 2.588 22 S HA 0.254 nan 4.470 nan 0.000 0.275 22 S C -1.477 173.222 174.600 0.165 0.000 1.130 22 S CA -1.647 56.616 58.200 0.104 0.000 0.855 22 S CB 2.857 66.101 63.200 0.074 0.000 1.116 22 S HN -0.878 7.474 8.310 0.070 0.000 0.472 23 F N 2.711 122.667 119.950 0.009 0.000 2.499 23 F HA 0.236 nan 4.527 nan 0.000 0.353 23 F C -1.382 174.425 175.800 0.011 0.000 1.196 23 F CA -0.629 57.376 58.000 0.009 0.000 1.244 23 F CB -0.700 38.304 39.000 0.006 0.000 1.577 23 F HN 0.250 8.716 8.300 0.277 0.000 0.614 24 K N 4.825 125.116 120.400 -0.181 0.000 2.533 24 K HA 0.248 nan 4.320 nan 0.000 0.272 24 K C -2.403 174.089 176.600 -0.180 0.000 0.985 24 K CA -2.000 54.162 56.287 -0.209 0.000 0.876 24 K CB 4.506 36.962 32.500 -0.073 0.000 1.452 24 K HN -0.571 7.604 8.250 -0.077 0.029 0.439 25 A N -0.384 122.346 122.820 -0.150 0.000 2.322 25 A HA 0.516 nan 4.320 nan 0.000 0.269 25 A C 0.465 178.038 177.584 -0.019 0.000 1.094 25 A CA -0.675 51.316 52.037 -0.077 0.000 0.807 25 A CB 0.860 19.821 19.000 -0.066 0.000 1.047 25 A HN 0.303 8.361 8.150 -0.153 0.000 0.487 26 V N 2.052 121.985 119.914 0.030 0.000 1.973 26 V HA -0.066 nan 4.120 nan 0.000 0.255 26 V C -0.741 175.365 176.094 0.020 0.000 1.605 26 V CA -1.005 61.317 62.300 0.037 0.000 1.542 26 V CB -2.442 29.423 31.823 0.069 0.000 1.504 26 V HN 0.256 8.485 8.190 0.065 0.000 0.505 27 A N 3.410 126.232 122.820 0.004 0.000 2.548 27 A HA -0.139 nan 4.320 nan 0.000 0.247 27 A C -0.637 176.944 177.584 -0.006 0.000 1.067 27 A CA 0.800 52.834 52.037 -0.005 0.000 0.757 27 A CB 0.062 19.056 19.000 -0.012 0.000 0.996 27 A HN -0.145 7.933 8.150 -0.003 0.070 0.504 28 N N -0.753 117.938 118.700 -0.016 0.000 2.747 28 N HA -0.517 nan 4.740 nan 0.000 0.249 28 N C -0.754 174.745 175.510 -0.018 0.000 1.107 28 N CA 1.054 54.091 53.050 -0.022 0.000 0.707 28 N CB -1.288 37.189 38.487 -0.017 0.000 1.054 28 N HN 0.161 8.530 8.380 -0.018 0.000 0.555 29 G N -3.937 104.851 108.800 -0.021 0.000 2.547 29 G HA2 0.280 nan 3.960 nan 0.000 0.291 29 G HA3 0.280 nan 3.960 nan 0.000 0.291 29 G C -1.928 172.934 174.900 -0.064 0.000 1.211 29 G CA -0.549 44.546 45.100 -0.008 0.000 0.950 29 G HN -0.469 7.778 8.290 -0.024 0.029 0.504 30 K N -1.527 118.838 120.400 -0.057 0.000 2.371 30 K HA 0.834 nan 4.320 nan 0.000 0.251 30 K C -1.313 175.141 176.600 -0.244 0.000 0.934 30 K CA -1.179 54.981 56.287 -0.213 0.000 0.798 30 K CB 4.299 36.624 32.500 -0.291 0.000 1.204 30 K HN 0.579 8.741 8.250 0.042 0.113 0.427 31 I N 1.871 122.209 120.570 -0.387 0.000 2.433 31 I HA 0.594 nan 4.170 nan 0.000 0.292 31 I C -1.233 174.651 176.117 -0.388 0.000 1.001 31 I CA -1.144 59.983 61.300 -0.289 0.000 1.119 31 I CB 2.520 40.325 38.000 -0.324 0.000 1.289 31 I HN 0.478 8.441 8.210 -0.412 0.000 0.438 32 Y N 6.314 126.631 120.300 0.028 0.000 2.335 32 Y HA 0.272 nan 4.550 nan 0.000 0.338 32 Y C -1.485 174.427 175.900 0.019 0.000 0.977 32 Y CA -1.112 56.996 58.100 0.013 0.000 1.114 32 Y CB 2.069 40.556 38.460 0.045 0.000 1.182 32 Y HN 0.733 9.136 8.280 0.205 0.000 0.463 33 I N 2.996 123.625 120.570 0.099 0.000 2.377 33 I HA 0.522 nan 4.170 nan 0.000 0.293 33 I C -0.604 175.549 176.117 0.061 0.000 0.987 33 I CA -2.229 59.072 61.300 0.001 0.000 1.185 33 I CB 1.484 39.357 38.000 -0.212 0.000 1.341 33 I HN 0.503 8.756 8.210 0.072 0.000 0.455 34 G N 3.740 112.607 108.800 0.113 0.000 2.731 34 G HA2 0.399 nan 3.960 nan 0.000 0.309 34 G HA3 0.399 nan 3.960 nan 0.000 0.309 34 G C -1.574 173.405 174.900 0.132 0.000 1.273 34 G CA 0.045 45.212 45.100 0.111 0.000 0.798 34 G HN -0.025 8.360 8.290 0.158 0.000 0.509 35 Q N 0.126 119.988 119.800 0.105 0.000 2.364 35 Q HA -0.076 nan 4.340 nan 0.000 0.267 35 Q C 0.684 176.749 176.000 0.108 0.000 0.999 35 Q CA -0.203 55.658 55.803 0.095 0.000 0.886 35 Q CB 0.561 29.341 28.738 0.070 0.000 1.243 35 Q HN 0.141 8.362 8.270 0.088 0.102 0.415 36 I N 3.731 124.355 120.570 0.089 0.000 2.919 36 I HA -0.518 nan 4.170 nan 0.000 0.303 36 I C 0.185 176.359 176.117 0.094 0.000 1.221 36 I CA 2.243 63.588 61.300 0.074 0.000 1.444 36 I CB -0.252 37.776 38.000 0.046 0.000 1.331 36 I HN 0.333 8.591 8.210 0.080 0.000 0.572 37 D N 1.868 122.341 120.400 0.121 0.000 2.911 37 D HA -0.418 nan 4.640 nan 0.000 0.227 37 D C -0.888 175.515 176.300 0.173 0.000 1.164 37 D CA 1.396 55.495 54.000 0.166 0.000 0.782 37 D CB -1.137 39.728 40.800 0.108 0.000 1.094 37 D HN 0.220 8.545 8.370 0.098 0.104 0.425 38 T N -6.017 108.653 114.554 0.194 0.000 2.888 38 T HA 0.265 nan 4.350 nan 0.000 0.288 38 T C -2.204 172.599 174.700 0.172 0.000 1.063 38 T CA -2.181 59.998 62.100 0.132 0.000 1.010 38 T CB 3.591 72.512 68.868 0.089 0.000 1.214 38 T HN -0.533 7.814 8.240 0.222 0.027 0.533 39 D N -0.238 120.199 120.400 0.061 0.000 2.365 39 D HA 0.470 nan 4.640 nan 0.000 0.237 39 D C -0.005 176.324 176.300 0.048 0.000 1.190 39 D CA -3.127 50.887 54.000 0.023 0.000 0.867 39 D CB 0.608 41.365 40.800 -0.070 0.000 1.050 39 D HN 0.086 8.471 8.370 0.027 0.000 0.491 40 P HA -0.162 nan 4.420 nan 0.000 0.225 40 P C -0.308 176.950 177.300 -0.070 0.000 1.148 40 P CA 1.120 64.282 63.100 0.103 0.000 0.779 40 P CB 0.068 31.908 31.700 0.232 0.000 0.780 41 V N -4.174 115.581 119.914 -0.266 0.000 2.490 41 V HA -0.255 nan 4.120 nan 0.000 0.250 41 V C 1.183 177.028 176.094 -0.415 0.000 1.061 41 V CA 1.434 63.297 62.300 -0.728 0.000 1.064 41 V CB -0.507 30.885 31.823 -0.717 0.000 0.670 41 V HN -0.552 7.752 8.190 -0.132 -0.194 0.461 42 N N 0.129 118.704 118.700 -0.208 0.000 2.411 42 N HA 0.246 nan 4.740 nan 0.000 0.259 42 N C -1.377 174.084 175.510 -0.082 0.000 1.103 42 N CA -2.937 50.036 53.050 -0.129 0.000 0.954 42 N CB 0.626 39.064 38.487 -0.082 0.000 1.085 42 N HN -0.628 7.629 8.380 -0.161 0.026 0.485 43 P HA -0.240 nan 4.420 nan 0.000 0.218 43 P C 0.014 177.303 177.300 -0.018 0.000 1.146 43 P CA 2.512 65.594 63.100 -0.031 0.000 0.820 43 P CB 0.007 31.690 31.700 -0.029 0.000 0.778 44 A N -2.906 119.901 122.820 -0.021 0.000 1.972 44 A HA -0.198 nan 4.320 nan 0.000 0.219 44 A C 1.555 179.140 177.584 0.001 0.000 1.169 44 A CA 2.447 54.478 52.037 -0.010 0.000 0.635 44 A CB -0.304 18.689 19.000 -0.012 0.000 0.810 44 A HN -0.381 7.977 8.150 -0.032 -0.226 0.446 45 N N -4.165 114.536 118.700 0.002 0.000 2.424 45 N HA 0.071 nan 4.740 nan 0.000 0.178 45 N C -0.484 175.047 175.510 0.034 0.000 1.060 45 N CA 0.351 53.414 53.050 0.022 0.000 0.901 45 N CB 0.557 39.061 38.487 0.029 0.000 0.979 45 N HN 0.161 8.388 8.380 -0.011 0.146 0.451 46 Q N -0.869 118.945 119.800 0.024 0.000 2.432 46 Q HA -0.090 nan 4.340 nan 0.000 0.264 46 Q C -0.626 175.383 176.000 0.015 0.000 1.035 46 Q CA 1.092 56.912 55.803 0.028 0.000 0.908 46 Q CB 0.650 29.403 28.738 0.025 0.000 1.280 46 Q HN -0.763 7.355 8.270 0.010 0.157 0.455 47 I N -3.740 116.833 120.570 0.005 0.000 3.067 47 I HA 0.492 nan 4.170 nan 0.000 0.312 47 I C -2.317 173.766 176.117 -0.056 0.000 1.073 47 I CA -3.909 57.390 61.300 -0.002 0.000 1.016 47 I CB 1.193 39.212 38.000 0.031 0.000 1.227 47 I HN -0.389 7.821 8.210 0.001 0.000 0.456 48 P HA 0.126 nan 4.420 nan 0.000 0.276 48 P C -1.709 175.398 177.300 -0.322 0.000 1.230 48 P CA -0.319 62.641 63.100 -0.234 0.000 0.776 48 P CB 0.304 31.887 31.700 -0.194 0.000 0.888 49 V N -3.777 115.848 119.914 -0.482 0.000 2.628 49 V HA 0.804 nan 4.120 nan 0.000 0.306 49 V C -1.479 174.278 176.094 -0.562 0.000 1.045 49 V CA -2.470 59.616 62.300 -0.357 0.000 0.905 49 V CB 1.990 33.676 31.823 -0.229 0.000 0.997 49 V HN 0.115 8.017 8.190 -0.479 0.000 0.436 50 Y N 1.704 121.970 120.300 -0.056 0.000 2.512 50 Y HA 0.611 nan 4.550 nan 0.000 0.348 50 Y C -0.631 175.266 175.900 -0.005 0.000 0.990 50 Y CA -2.284 55.801 58.100 -0.025 0.000 1.033 50 Y CB 4.321 42.799 38.460 0.030 0.000 1.259 50 Y HN 0.054 8.421 8.280 0.144 0.000 0.461 51 I N 1.352 121.986 120.570 0.107 0.000 2.365 51 I HA 0.140 nan 4.170 nan 0.000 0.291 51 I C -1.217 174.956 176.117 0.094 0.000 1.004 51 I CA -0.201 61.120 61.300 0.035 0.000 1.311 51 I CB 1.318 39.273 38.000 -0.075 0.000 1.401 51 I HN 0.621 8.761 8.210 0.077 0.117 0.491 52 E N 8.365 128.601 120.200 0.062 0.000 2.055 52 E HA 0.228 nan 4.350 nan 0.000 0.274 52 E C -0.822 175.714 176.600 -0.107 0.000 0.949 52 E CA -1.498 54.847 56.400 -0.091 0.000 0.775 52 E CB 1.195 30.880 29.700 -0.025 0.000 1.097 52 E HN 0.314 8.713 8.360 0.064 0.000 0.404 53 N N 7.355 125.967 118.700 -0.146 0.000 2.399 53 N HA -0.110 nan 4.740 nan 0.000 0.250 53 N C 1.250 176.709 175.510 -0.086 0.000 1.272 53 N CA 0.603 53.601 53.050 -0.086 0.000 0.928 53 N CB 0.623 39.066 38.487 -0.073 0.000 1.158 53 N HN 0.681 8.841 8.380 -0.202 0.098 0.463 54 E N 1.975 122.147 120.200 -0.047 0.000 2.118 54 E HA -0.348 nan 4.350 nan 0.000 0.195 54 E C 0.370 176.942 176.600 -0.046 0.000 0.992 54 E CA 2.958 59.337 56.400 -0.035 0.000 0.804 54 E CB -0.104 29.585 29.700 -0.018 0.000 0.741 54 E HN 0.392 8.732 8.360 -0.032 0.000 0.458 55 D N -3.319 117.051 120.400 -0.050 0.000 2.190 55 D HA -0.224 nan 4.640 nan 0.000 0.200 55 D C 0.769 177.027 176.300 -0.071 0.000 0.992 55 D CA 0.839 54.809 54.000 -0.050 0.000 0.854 55 D CB 0.288 41.061 40.800 -0.046 0.000 0.936 55 D HN 0.018 8.350 8.370 -0.046 0.011 0.462 56 G N -0.923 107.806 108.800 -0.118 0.000 2.231 56 G HA2 -0.333 nan 3.960 nan 0.000 0.206 56 G HA3 -0.333 nan 3.960 nan 0.000 0.206 56 G C -0.478 174.252 174.900 -0.282 0.000 0.996 56 G CA -0.364 44.640 45.100 -0.160 0.000 0.645 56 G HN -0.080 7.948 8.290 -0.129 0.185 0.498 57 S N 0.513 116.080 115.700 -0.220 0.000 2.593 57 S HA 0.036 nan 4.470 nan 0.000 0.269 57 S C -1.709 172.683 174.600 -0.345 0.000 1.334 57 S CA -0.157 57.924 58.200 -0.198 0.000 1.015 57 S CB 1.256 64.409 63.200 -0.078 0.000 0.912 57 S HN -0.534 7.746 8.310 -0.151 -0.061 0.541 58 H N 0.607 119.665 119.070 -0.021 0.000 2.489 58 H HA 0.427 nan 4.556 nan 0.000 0.343 58 H C -1.367 174.006 175.328 0.075 0.000 1.086 58 H CA -0.337 55.714 56.048 0.006 0.000 1.198 58 H CB 2.148 31.843 29.762 -0.111 0.000 1.490 58 H HN 0.149 8.453 8.280 0.040 0.000 0.504 59 V N 5.975 126.010 119.914 0.202 0.000 2.349 59 V HA 0.312 nan 4.120 nan 0.000 0.284 59 V C -1.937 174.213 176.094 0.093 0.000 1.014 59 V CA -2.256 60.120 62.300 0.126 0.000 0.826 59 V CB 2.292 34.123 31.823 0.013 0.000 1.009 59 V HN 0.752 8.939 8.190 0.172 0.107 0.431 60 Q N 9.756 129.627 119.800 0.117 0.000 2.286 60 Q HA 0.128 nan 4.340 nan 0.000 0.290 60 Q C -0.847 175.019 176.000 -0.224 0.000 1.049 60 Q CA 1.214 56.891 55.803 -0.211 0.000 0.923 60 Q CB 0.412 28.986 28.738 -0.272 0.000 1.183 60 Q HN 0.325 8.724 8.270 0.216 0.000 0.383 61 I N -1.195 119.195 120.570 -0.300 0.000 3.206 61 I HA 0.452 nan 4.170 nan 0.000 0.313 61 I C -1.714 174.287 176.117 -0.194 0.000 1.103 61 I CA -2.898 58.240 61.300 -0.269 0.000 0.985 61 I CB 2.962 40.694 38.000 -0.446 0.000 1.240 61 I HN -0.125 7.864 8.210 -0.369 0.000 0.464 62 T N -0.342 114.149 114.554 -0.104 0.000 2.918 62 T HA 0.056 nan 4.350 nan 0.000 0.283 62 T C -0.503 174.157 174.700 -0.065 0.000 1.001 62 T CA -0.584 61.477 62.100 -0.066 0.000 1.041 62 T CB 0.474 69.333 68.868 -0.015 0.000 1.028 62 T HN 0.206 8.408 8.240 -0.064 0.000 0.511 63 Q N 2.582 122.346 119.800 -0.059 0.000 2.215 63 Q HA 0.537 nan 4.340 nan 0.000 0.256 63 Q C -1.685 174.278 176.000 -0.061 0.000 0.972 63 Q CA -2.855 52.904 55.803 -0.073 0.000 0.889 63 Q CB 1.133 29.857 28.738 -0.024 0.000 1.281 63 Q HN 0.158 8.402 8.270 -0.044 0.000 0.456 64 P HA 0.352 nan 4.420 nan 0.000 0.277 64 P C -1.688 175.453 177.300 -0.265 0.000 1.271 64 P CA -0.509 62.337 63.100 -0.422 0.000 0.795 64 P CB 1.173 32.307 31.700 -0.942 0.000 1.101 65 L N -1.523 119.533 121.223 -0.279 0.000 2.375 65 L HA 0.236 nan 4.340 nan 0.000 0.271 65 L C 0.072 176.823 176.870 -0.197 0.000 1.107 65 L CA -0.623 54.106 54.840 -0.185 0.000 0.806 65 L CB 0.935 42.875 42.059 -0.198 0.000 1.146 65 L HN 0.191 8.108 8.230 -0.351 0.103 0.447 66 I N 0.900 121.399 120.570 -0.119 0.000 2.353 66 I HA 0.336 nan 4.170 nan 0.000 0.293 66 I C -1.138 174.912 176.117 -0.111 0.000 0.992 66 I CA -2.126 59.106 61.300 -0.113 0.000 1.268 66 I CB -0.088 37.868 38.000 -0.074 0.000 1.387 66 I HN 0.428 8.603 8.210 -0.058 0.000 0.478 67 I N 6.096 126.595 120.570 -0.118 0.000 2.353 67 I HA 0.196 nan 4.170 nan 0.000 0.293 67 I C -1.000 175.095 176.117 -0.037 0.000 0.992 67 I CA -0.981 60.266 61.300 -0.088 0.000 1.268 67 I CB 0.522 38.462 38.000 -0.099 0.000 1.387 67 I HN 0.136 8.275 8.210 -0.118 0.000 0.478 68 N N 7.667 126.360 118.700 -0.013 0.000 2.443 68 N HA 0.100 nan 4.740 nan 0.000 0.294 68 N C 0.983 176.490 175.510 -0.005 0.000 1.289 68 N CA -0.285 52.759 53.050 -0.011 0.000 0.966 68 N CB 0.952 39.435 38.487 -0.007 0.000 1.122 68 N HN 0.140 8.520 8.380 -0.000 0.000 0.569 69 A N -2.335 120.479 122.820 -0.010 0.000 1.978 69 A HA -0.174 nan 4.320 nan 0.000 0.220 69 A C 0.174 177.749 177.584 -0.016 0.000 1.170 69 A CA 2.741 54.770 52.037 -0.014 0.000 0.636 69 A CB -0.775 18.216 19.000 -0.015 0.000 0.810 69 A HN 0.478 8.621 8.150 -0.012 0.000 0.448 70 A N -5.414 117.402 122.820 -0.006 0.000 2.251 70 A HA 0.015 nan 4.320 nan 0.000 0.209 70 A C 0.677 178.266 177.584 0.008 0.000 1.187 70 A CA -0.480 51.552 52.037 -0.008 0.000 0.823 70 A CB -0.805 18.196 19.000 0.001 0.000 0.846 70 A HN -0.270 7.853 8.150 -0.001 0.026 0.486 71 G N -2.372 106.446 108.800 0.031 0.000 2.176 71 G HA2 -0.343 nan 3.960 nan 0.000 0.252 71 G HA3 -0.343 nan 3.960 nan 0.000 0.252 71 G C -1.801 173.215 174.900 0.195 0.000 1.024 71 G CA 0.396 45.552 45.100 0.093 0.000 0.755 71 G HN -0.203 7.905 8.290 0.019 0.194 0.507 72 K N -2.199 118.284 120.400 0.138 0.000 2.259 72 K HA 0.422 nan 4.320 nan 0.000 0.252 72 K C -0.761 175.900 176.600 0.102 0.000 0.936 72 K CA -2.278 54.115 56.287 0.176 0.000 0.810 72 K CB 2.381 34.945 32.500 0.106 0.000 1.143 72 K HN -0.600 7.675 8.250 0.079 0.022 0.427 73 I N 2.738 123.367 120.570 0.099 0.000 2.618 73 I HA 0.170 nan 4.170 nan 0.000 0.284 73 I C -1.175 174.962 176.117 0.033 0.000 1.146 73 I CA 1.450 62.746 61.300 -0.006 0.000 1.425 73 I CB -0.166 37.815 38.000 -0.032 0.000 1.383 73 I HN 0.426 8.762 8.210 0.210 0.000 0.562 74 V N 7.339 127.267 119.914 0.024 0.000 3.007 74 V HA 0.646 nan 4.120 nan 0.000 0.311 74 V C -2.783 173.374 176.094 0.105 0.000 1.120 74 V CA -2.150 60.180 62.300 0.050 0.000 0.980 74 V CB 4.321 36.153 31.823 0.014 0.000 1.033 74 V HN 0.143 8.331 8.190 -0.003 0.000 0.429 75 Y N 5.705 125.990 120.300 -0.026 0.000 2.361 75 Y HA 0.242 nan 4.550 nan 0.000 0.328 75 Y C -1.335 174.552 175.900 -0.021 0.000 1.044 75 Y CA -0.784 57.298 58.100 -0.029 0.000 1.085 75 Y CB 2.741 41.186 38.460 -0.026 0.000 1.194 75 Y HN 0.886 9.143 8.280 0.140 0.108 0.438 76 N N 7.709 126.102 118.700 -0.512 0.000 2.738 76 N HA -0.239 nan 4.740 nan 0.000 0.249 76 N C -0.483 174.953 175.510 -0.123 0.000 1.047 76 N CA 1.086 53.949 53.050 -0.313 0.000 0.707 76 N CB -1.089 37.273 38.487 -0.209 0.000 0.937 76 N HN 0.898 8.824 8.380 -0.757 0.000 0.545 77 G N -6.151 102.586 108.800 -0.105 0.000 2.196 77 G HA2 -0.398 nan 3.960 nan 0.000 0.268 77 G HA3 -0.398 nan 3.960 nan 0.000 0.268 77 G C -1.487 173.404 174.900 -0.016 0.000 0.975 77 G CA 0.332 45.401 45.100 -0.052 0.000 0.648 77 G HN 0.261 8.458 8.290 -0.142 0.007 0.538 78 Q N -1.813 117.992 119.800 0.007 0.000 2.342 78 Q HA 0.286 nan 4.340 nan 0.000 0.267 78 Q C -1.055 174.976 176.000 0.051 0.000 1.038 78 Q CA -2.109 53.712 55.803 0.031 0.000 0.832 78 Q CB 2.472 31.234 28.738 0.039 0.000 1.323 78 Q HN -0.537 7.547 8.270 0.008 0.191 0.448 79 L N 2.537 123.786 121.223 0.043 0.000 2.455 79 L HA 0.247 nan 4.340 nan 0.000 0.272 79 L C -0.253 176.651 176.870 0.057 0.000 1.174 79 L CA 0.794 55.664 54.840 0.051 0.000 0.869 79 L CB -0.601 41.484 42.059 0.043 0.000 1.130 79 L HN 0.293 8.543 8.230 0.033 0.000 0.474 80 V N -1.552 118.401 119.914 0.065 0.000 3.141 80 V HA 0.458 nan 4.120 nan 0.000 0.312 80 V C -1.917 174.211 176.094 0.056 0.000 1.157 80 V CA -3.390 58.944 62.300 0.057 0.000 1.041 80 V CB 2.717 34.575 31.823 0.059 0.000 1.071 80 V HN -0.213 8.018 8.190 0.067 0.000 0.441 81 K N 1.726 122.155 120.400 0.048 0.000 2.235 81 K HA 0.346 nan 4.320 nan 0.000 0.266 81 K C -1.325 175.314 176.600 0.066 0.000 0.980 81 K CA -1.183 55.141 56.287 0.062 0.000 0.849 81 K CB 1.485 34.019 32.500 0.056 0.000 1.098 81 K HN 0.283 8.556 8.250 0.037 0.000 0.445 82 I N 4.099 124.711 120.570 0.070 0.000 2.412 82 I HA 0.614 nan 4.170 nan 0.000 0.296 82 I C -0.371 175.804 176.117 0.098 0.000 0.987 82 I CA -2.044 59.293 61.300 0.062 0.000 1.180 82 I CB 0.617 38.618 38.000 0.001 0.000 1.340 82 I HN 0.235 8.493 8.210 0.080 0.000 0.455 83 V N 1.035 121.033 119.914 0.139 0.000 2.962 83 V HA 0.598 nan 4.120 nan 0.000 0.313 83 V C -1.576 174.618 176.094 0.168 0.000 1.099 83 V CA -2.233 60.155 62.300 0.147 0.000 0.971 83 V CB 3.531 35.444 31.823 0.149 0.000 1.028 83 V HN 0.601 8.894 8.190 0.172 0.000 0.430 84 T N -4.122 110.519 114.554 0.145 0.000 2.930 84 T HA 0.431 nan 4.350 nan 0.000 0.290 84 T C 0.258 175.027 174.700 0.116 0.000 1.052 84 T CA -1.166 61.032 62.100 0.163 0.000 1.017 84 T CB 2.398 71.352 68.868 0.143 0.000 1.137 84 T HN -0.208 8.125 8.240 0.154 0.000 0.511 85 V N -0.823 119.153 119.914 0.105 0.000 2.379 85 V HA -0.187 nan 4.120 nan 0.000 0.245 85 V C -0.145 175.979 176.094 0.050 0.000 1.044 85 V CA 2.571 64.891 62.300 0.034 0.000 1.036 85 V CB -0.181 31.658 31.823 0.027 0.000 0.664 85 V HN 0.677 8.961 8.190 0.157 0.000 0.453 86 Q N -2.071 117.782 119.800 0.088 0.000 2.633 86 Q HA 0.245 nan 4.340 nan 0.000 0.292 86 Q C -0.161 175.899 176.000 0.100 0.000 1.089 86 Q CA -1.929 53.918 55.803 0.072 0.000 0.811 86 Q CB 1.576 30.347 28.738 0.055 0.000 1.472 86 Q HN -0.550 7.792 8.270 0.119 0.000 0.464 87 G N -2.278 106.539 108.800 0.029 0.000 2.690 87 G HA2 -0.148 nan 3.960 nan 0.000 0.239 87 G HA3 -0.148 nan 3.960 nan 0.000 0.239 87 G C -1.251 173.653 174.900 0.005 0.000 1.233 87 G CA -0.022 45.041 45.100 -0.062 0.000 0.847 87 G HN 0.215 8.517 8.290 0.020 0.000 0.588 88 H N -6.270 112.815 119.070 0.025 0.000 3.014 88 H HA 0.318 nan 4.556 nan 0.000 0.337 88 H C -1.542 173.788 175.328 0.004 0.000 1.320 88 H CA -1.655 54.408 56.048 0.026 0.000 1.128 88 H CB 2.278 32.061 29.762 0.034 0.000 1.862 88 H HN -0.251 7.713 8.280 -0.527 0.000 0.536 89 S N -1.474 114.338 115.700 0.186 0.000 2.652 89 S HA 0.752 nan 4.470 nan 0.000 0.270 89 S C -0.908 173.789 174.600 0.163 0.000 1.243 89 S CA -1.279 56.961 58.200 0.066 0.000 0.999 89 S CB 1.629 64.905 63.200 0.127 0.000 0.973 89 S HN 0.345 8.670 8.310 0.213 0.113 0.544 90 M N 0.474 120.078 119.600 0.008 0.000 2.238 90 M HA 0.425 nan 4.480 nan 0.000 0.278 90 M C -2.895 173.490 176.300 0.141 0.000 1.040 90 M CA -0.071 55.299 55.300 0.117 0.000 0.969 90 M CB 3.985 36.662 32.600 0.128 0.000 1.694 90 M HN 0.836 8.859 8.290 -0.277 0.101 0.472 91 A N 5.947 128.960 122.820 0.323 0.000 2.342 91 A HA 1.039 nan 4.320 nan 0.000 0.323 91 A C -2.434 175.374 177.584 0.372 0.000 1.125 91 A CA -2.097 50.206 52.037 0.443 0.000 0.785 91 A CB 3.080 22.480 19.000 0.667 0.000 1.221 91 A HN 0.943 9.286 8.150 0.321 0.000 0.463 92 I N 1.282 121.978 120.570 0.210 0.000 2.465 92 I HA 0.711 nan 4.170 nan 0.000 0.291 92 I C -1.766 174.379 176.117 0.046 0.000 1.014 92 I CA -0.998 60.398 61.300 0.160 0.000 1.093 92 I CB 2.773 40.833 38.000 0.100 0.000 1.267 92 I HN 0.793 9.061 8.210 0.096 0.000 0.431 93 Y N 5.880 126.227 120.300 0.078 0.000 2.446 93 Y HA 0.539 nan 4.550 nan 0.000 0.345 93 Y C -0.946 174.975 175.900 0.036 0.000 0.984 93 Y CA -1.696 56.453 58.100 0.082 0.000 1.058 93 Y CB 3.063 41.609 38.460 0.143 0.000 1.220 93 Y HN 0.957 9.443 8.280 0.344 0.000 0.455 94 D N 1.309 121.798 120.400 0.150 0.000 2.433 94 D HA 0.169 nan 4.640 nan 0.000 0.255 94 D C 1.018 177.373 176.300 0.092 0.000 1.226 94 D CA -1.841 52.212 54.000 0.089 0.000 1.015 94 D CB 0.765 41.598 40.800 0.054 0.000 1.091 94 D HN 0.699 9.145 8.370 0.126 0.000 0.527 95 A N -2.183 120.669 122.820 0.052 0.000 2.084 95 A HA -0.287 nan 4.320 nan 0.000 0.221 95 A C 0.821 178.433 177.584 0.046 0.000 1.161 95 A CA 2.593 54.653 52.037 0.038 0.000 0.653 95 A CB -0.434 18.578 19.000 0.020 0.000 0.802 95 A HN 0.594 8.768 8.150 0.040 0.000 0.457 96 N N -2.808 115.927 118.700 0.058 0.000 2.268 96 N HA -0.006 nan 4.740 nan 0.000 0.204 96 N C 0.385 175.947 175.510 0.086 0.000 1.124 96 N CA -0.363 52.722 53.050 0.057 0.000 0.838 96 N CB 0.398 38.912 38.487 0.045 0.000 0.994 96 N HN -0.645 7.923 8.380 0.060 -0.152 0.489 97 G N -1.292 107.588 108.800 0.132 0.000 2.155 97 G HA2 -0.440 nan 3.960 nan 0.000 0.257 97 G HA3 -0.440 nan 3.960 nan 0.000 0.257 97 G C -0.714 174.368 174.900 0.304 0.000 0.983 97 G CA 0.516 45.739 45.100 0.206 0.000 0.676 97 G HN 0.070 8.272 8.290 0.130 0.166 0.528 98 S N 0.415 116.235 115.700 0.200 0.000 2.537 98 S HA 0.084 nan 4.470 nan 0.000 0.275 98 S C -0.696 173.901 174.600 -0.006 0.000 1.272 98 S CA -0.963 57.302 58.200 0.108 0.000 1.050 98 S CB 1.705 64.936 63.200 0.053 0.000 0.961 98 S HN -0.404 8.245 8.310 0.156 -0.246 0.496 99 Q N 6.102 125.785 119.800 -0.195 0.000 2.297 99 Q HA 0.080 nan 4.340 nan 0.000 0.267 99 Q C -0.664 175.186 176.000 -0.249 0.000 1.006 99 Q CA 0.966 56.446 55.803 -0.538 0.000 0.896 99 Q CB 0.658 29.058 28.738 -0.564 0.000 1.186 99 Q HN 0.367 8.580 8.270 -0.095 0.000 0.392 100 V N 5.955 125.739 119.914 -0.215 0.000 2.492 100 V HA 0.190 nan 4.120 nan 0.000 0.241 100 V C -0.545 175.523 176.094 -0.042 0.000 1.041 100 V CA 1.726 63.982 62.300 -0.073 0.000 1.057 100 V CB 0.844 32.660 31.823 -0.013 0.000 0.711 100 V HN 0.908 8.799 8.190 -0.319 0.108 0.468 101 D N -4.202 116.172 120.400 -0.044 0.000 2.623 101 D HA 0.282 nan 4.640 nan 0.000 0.241 101 D C -3.165 173.186 176.300 0.084 0.000 1.241 101 D CA -0.535 53.475 54.000 0.017 0.000 0.788 101 D CB 4.307 45.119 40.800 0.020 0.000 1.413 101 D HN -0.684 7.628 8.370 -0.097 0.000 0.429 102 Y N 0.817 121.095 120.300 -0.036 0.000 2.396 102 Y HA 0.552 nan 4.550 nan 0.000 0.332 102 Y C -1.861 174.034 175.900 -0.008 0.000 1.034 102 Y CA -1.096 57.001 58.100 -0.004 0.000 1.057 102 Y CB 2.865 41.325 38.460 0.001 0.000 1.220 102 Y HN -0.032 8.320 8.280 0.121 0.000 0.440 103 I N 7.667 127.846 120.570 -0.651 0.000 2.411 103 I HA 0.280 nan 4.170 nan 0.000 0.284 103 I C -0.766 174.853 176.117 -0.830 0.000 1.012 103 I CA -1.758 59.216 61.300 -0.543 0.000 1.119 103 I CB 1.000 38.785 38.000 -0.358 0.000 1.261 103 I HN 0.973 8.691 8.210 -0.637 0.110 0.448 104 A N 8.545 130.955 122.820 -0.685 0.000 1.902 104 A HA -0.258 nan 4.320 nan 0.000 0.217 104 A C -0.754 176.740 177.584 -0.150 0.000 1.181 104 A CA 3.343 55.147 52.037 -0.389 0.000 0.623 104 A CB 0.265 19.274 19.000 0.014 0.000 0.818 104 A HN 0.547 8.444 8.150 -0.421 0.000 0.443 105 N N -4.555 114.082 118.700 -0.104 0.000 2.558 105 N HA 0.151 nan 4.740 nan 0.000 0.285 105 N C 0.247 175.715 175.510 -0.070 0.000 1.112 105 N CA -1.127 51.883 53.050 -0.066 0.000 0.857 105 N CB 1.518 39.995 38.487 -0.018 0.000 1.376 105 N HN -0.583 7.742 8.380 -0.092 0.000 0.526 106 V N 7.533 127.352 119.914 -0.159 0.000 2.469 106 V HA -0.350 nan 4.120 nan 0.000 0.251 106 V C 0.953 177.008 176.094 -0.064 0.000 1.064 106 V CA 3.872 66.082 62.300 -0.150 0.000 1.066 106 V CB -0.260 31.358 31.823 -0.341 0.000 0.667 106 V HN 0.843 8.902 8.190 -0.218 0.000 0.461 107 L N -2.043 119.127 121.223 -0.090 0.000 2.141 107 L HA -0.221 nan 4.340 nan 0.000 0.209 107 L C 1.045 177.912 176.870 -0.006 0.000 1.094 107 L CA 2.254 57.069 54.840 -0.043 0.000 0.763 107 L CB -0.379 41.650 42.059 -0.050 0.000 0.908 107 L HN -0.242 7.885 8.230 -0.133 0.022 0.437 108 K N -2.987 117.417 120.400 0.006 0.000 2.186 108 K HA -0.190 nan 4.320 nan 0.000 0.202 108 K C 0.528 177.134 176.600 0.010 0.000 1.052 108 K CA 1.203 57.493 56.287 0.005 0.000 0.965 108 K CB 0.517 33.021 32.500 0.007 0.000 0.746 108 K HN -0.638 7.613 8.250 0.001 0.000 0.457 109 Y N 0.000 120.270 120.300 -0.051 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 109 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 109 Y HN 0.000 8.372 8.280 0.153 0.000 0.758