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 3mop_1_D DATA FIRST_RESID 19 DATA SEQUENCE MLPLAALNMR VRRRLSLFLN VRTQVAADWT ALAEEMDFEY LEIRQLETQA DATA SEQUENCE DPTGRLLDAW QGRPGASVGR LLELLTKLGR DDVLLELGPS IEEDCQKYIA DATA SEQUENCE AALEH 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.299 176.300 -0.002 0.000 1.140 19 M CA 0.000 55.304 55.300 0.006 0.000 0.988 19 M CB 0.000 32.607 32.600 0.012 0.000 1.302 20 L N 0.991 122.217 121.223 0.005 0.000 2.439 20 L HA 0.676 5.016 4.340 0.000 0.000 0.269 20 L C -2.372 174.445 176.870 -0.089 0.000 1.179 20 L CA -1.178 53.654 54.840 -0.013 0.000 0.828 20 L CB -0.987 41.072 42.059 0.000 0.000 1.106 20 L HN 0.431 nan 8.230 nan 0.000 0.467 21 P HA 0.220 nan 4.420 nan 0.000 0.293 21 P C 0.689 177.872 177.300 -0.195 0.000 1.304 21 P CA -0.571 62.429 63.100 -0.166 0.000 0.767 21 P CB 1.054 32.667 31.700 -0.145 0.000 1.247 22 L N -0.445 120.682 121.223 -0.162 0.000 2.201 22 L HA -0.133 4.207 4.340 0.000 0.000 0.212 22 L C 2.529 179.311 176.870 -0.146 0.000 1.105 22 L CA 1.759 56.537 54.840 -0.102 0.000 0.775 22 L CB -1.207 40.839 42.059 -0.022 0.000 0.913 22 L HN 0.398 nan 8.230 nan 0.000 0.440 23 A N 0.370 123.076 122.820 -0.191 0.000 2.131 23 A HA -0.167 4.153 4.320 0.000 0.000 0.220 23 A C 2.531 179.932 177.584 -0.304 0.000 1.158 23 A CA 1.467 53.394 52.037 -0.183 0.000 0.665 23 A CB -0.411 18.511 19.000 -0.130 0.000 0.795 23 A HN 0.428 nan 8.150 nan 0.000 0.460 24 A N -0.509 122.021 122.820 -0.484 0.000 1.940 24 A HA 0.184 4.504 4.320 0.000 0.000 0.219 24 A C 0.869 178.320 177.584 -0.221 0.000 1.176 24 A CA 1.361 53.048 52.037 -0.584 0.000 0.631 24 A CB -0.604 18.117 19.000 -0.466 0.000 0.814 24 A HN 0.835 nan 8.150 nan 0.000 0.446 25 L N -0.615 120.527 121.223 -0.135 0.000 2.346 25 L HA 0.659 4.999 4.340 0.000 0.000 0.276 25 L C -0.616 176.230 176.870 -0.040 0.000 1.006 25 L CA -1.194 53.609 54.840 -0.061 0.000 0.817 25 L CB 1.252 43.285 42.059 -0.044 0.000 1.272 25 L HN 0.390 nan 8.230 nan 0.000 0.421 26 N N 1.856 120.543 118.700 -0.022 0.000 2.732 26 N HA 0.444 5.184 4.740 0.000 0.000 0.259 26 N C 0.347 175.851 175.510 -0.010 0.000 1.402 26 N CA -0.696 52.345 53.050 -0.014 0.000 0.829 26 N CB 0.935 39.419 38.487 -0.005 0.000 1.495 26 N HN 0.489 nan 8.380 nan 0.000 0.511 27 M N 0.231 119.826 119.600 -0.008 0.000 6.892 27 M HA -0.426 4.054 4.480 0.000 0.000 0.331 27 M C 2.041 178.335 176.300 -0.010 0.000 0.475 27 M CA 2.843 58.139 55.300 -0.008 0.000 1.160 27 M CB -2.478 30.120 32.600 -0.003 0.000 1.042 27 M HN 1.054 nan 8.290 nan 0.000 0.893 28 R N 0.029 120.525 120.500 -0.006 0.000 2.313 28 R HA -0.243 4.097 4.340 0.000 0.000 0.210 28 R C 1.733 178.021 176.300 -0.020 0.000 1.096 28 R CA 3.678 59.773 56.100 -0.008 0.000 0.681 28 R CB -1.723 28.574 30.300 -0.006 0.000 0.918 28 R HN 0.438 nan 8.270 nan 0.000 0.333 29 V N 0.699 120.596 119.914 -0.029 0.000 2.295 29 V HA -0.174 3.946 4.120 0.000 0.000 0.246 29 V C 2.731 178.795 176.094 -0.051 0.000 1.049 29 V CA 2.415 64.686 62.300 -0.049 0.000 1.024 29 V CB -0.568 31.228 31.823 -0.045 0.000 0.648 29 V HN 0.441 nan 8.190 nan 0.000 0.447 30 R N -0.764 119.716 120.500 -0.033 0.000 2.200 30 R HA -0.200 4.140 4.340 0.000 0.000 0.234 30 R C 2.384 178.668 176.300 -0.027 0.000 1.127 30 R CA 1.591 57.674 56.100 -0.028 0.000 0.989 30 R CB -0.270 30.018 30.300 -0.020 0.000 0.869 30 R HN 0.493 nan 8.270 nan 0.000 0.459 31 R N 0.781 121.268 120.500 -0.021 0.000 2.046 31 R HA -0.013 4.327 4.340 0.000 0.000 0.223 31 R C 2.065 178.369 176.300 0.006 0.000 1.179 31 R CA 0.773 56.870 56.100 -0.006 0.000 0.952 31 R CB -0.078 30.223 30.300 0.001 0.000 0.843 31 R HN -0.013 nan 8.270 nan 0.000 0.439 32 R N 0.315 120.810 120.500 -0.008 0.000 2.174 32 R HA -0.188 4.152 4.340 0.000 0.000 0.253 32 R C 2.059 178.287 176.300 -0.119 0.000 1.165 32 R CA 1.349 57.431 56.100 -0.030 0.000 0.984 32 R CB -0.436 29.799 30.300 -0.109 0.000 0.873 32 R HN 0.242 nan 8.270 nan 0.000 0.456 33 L N 0.205 121.360 121.223 -0.113 0.000 2.313 33 L HA -0.004 4.336 4.340 0.000 0.000 0.214 33 L C 1.780 178.655 176.870 0.009 0.000 1.119 33 L CA 1.403 56.173 54.840 -0.116 0.000 0.809 33 L CB -0.053 41.954 42.059 -0.087 0.000 0.933 33 L HN -0.016 nan 8.230 nan 0.000 0.449 34 S N -0.579 115.139 115.700 0.030 0.000 2.325 34 S HA -0.075 4.395 4.470 0.000 0.000 0.213 34 S C 1.848 176.526 174.600 0.131 0.000 1.031 34 S CA 1.061 59.288 58.200 0.046 0.000 0.984 34 S CB -0.435 62.769 63.200 0.006 0.000 0.939 34 S HN 0.359 nan 8.310 nan 0.000 0.438 35 L N 0.292 121.613 121.223 0.162 0.000 2.195 35 L HA -0.275 4.065 4.340 0.000 0.000 0.225 35 L C 2.265 179.316 176.870 0.302 0.000 1.096 35 L CA 1.776 56.751 54.840 0.225 0.000 0.814 35 L CB -1.011 41.225 42.059 0.295 0.000 0.901 35 L HN 0.274 nan 8.230 nan 0.000 0.446 36 F N -0.646 119.315 119.950 0.018 0.000 2.262 36 F HA 0.014 4.541 4.527 0.000 0.000 0.292 36 F C 2.219 178.044 175.800 0.042 0.000 1.081 36 F CA 0.698 58.712 58.000 0.024 0.000 1.355 36 F CB -0.472 38.539 39.000 0.018 0.000 1.069 36 F HN -0.080 nan 8.300 nan 0.000 0.506 37 L N -1.023 120.353 121.223 0.255 0.000 2.607 37 L HA 0.135 4.475 4.340 0.000 0.000 0.228 37 L C 1.248 178.288 176.870 0.284 0.000 1.123 37 L CA 0.339 55.310 54.840 0.218 0.000 0.890 37 L CB -0.646 41.528 42.059 0.192 0.000 1.103 37 L HN 0.149 nan 8.230 nan 0.000 0.468 38 N N 0.085 118.917 118.700 0.219 0.000 2.376 38 N HA -0.032 4.708 4.740 0.000 0.000 0.177 38 N C 0.622 176.272 175.510 0.234 0.000 1.024 38 N CA 0.074 53.267 53.050 0.239 0.000 0.893 38 N CB 0.563 39.101 38.487 0.084 0.000 0.980 38 N HN 0.147 nan 8.380 nan 0.000 0.439 39 V N 0.817 120.816 119.914 0.141 0.000 2.427 39 V HA 0.328 4.448 4.120 0.000 0.000 0.268 39 V C 0.194 176.327 176.094 0.064 0.000 1.046 39 V CA -0.814 61.535 62.300 0.082 0.000 0.970 39 V CB 0.699 32.540 31.823 0.031 0.000 1.001 39 V HN 0.091 nan 8.190 nan 0.000 0.476 40 R N 3.849 124.378 120.500 0.048 0.000 2.491 40 R HA 0.514 4.854 4.340 0.000 0.000 0.283 40 R C 0.161 176.446 176.300 -0.025 0.000 1.072 40 R CA 0.656 56.750 56.100 -0.010 0.000 1.048 40 R CB 0.867 31.149 30.300 -0.030 0.000 0.983 40 R HN 1.057 nan 8.270 nan 0.000 0.450 41 T N 1.420 115.947 114.554 -0.045 0.000 2.907 41 T HA 0.216 4.566 4.350 0.000 0.000 0.290 41 T C 0.294 174.964 174.700 -0.049 0.000 1.066 41 T CA -0.700 61.377 62.100 -0.039 0.000 1.012 41 T CB 1.515 70.365 68.868 -0.030 0.000 1.184 41 T HN 0.563 nan 8.240 nan 0.000 0.522 42 Q N 0.780 120.556 119.800 -0.040 0.000 2.033 42 Q HA 0.042 4.382 4.340 0.000 0.000 0.196 42 Q C 1.987 177.962 176.000 -0.043 0.000 0.970 42 Q CA 1.812 57.591 55.803 -0.040 0.000 0.828 42 Q CB -0.379 28.340 28.738 -0.032 0.000 0.895 42 Q HN 0.600 nan 8.270 nan 0.000 0.440 43 V N -3.250 116.641 119.914 -0.037 0.000 3.473 43 V HA 0.523 4.643 4.120 0.000 0.000 0.253 43 V C 0.884 176.958 176.094 -0.034 0.000 1.340 43 V CA 0.386 62.664 62.300 -0.035 0.000 1.103 43 V CB -0.002 31.804 31.823 -0.028 0.000 0.881 43 V HN 0.069 nan 8.190 nan 0.000 0.451 44 A N 1.258 124.061 122.820 -0.029 0.000 2.346 44 A HA 0.805 5.125 4.320 0.000 0.000 0.252 44 A C 0.567 178.131 177.584 -0.033 0.000 1.089 44 A CA 0.235 52.258 52.037 -0.023 0.000 0.797 44 A CB 0.181 19.173 19.000 -0.014 0.000 1.047 44 A HN 1.511 nan 8.150 nan 0.000 0.494 45 A N 1.339 124.144 122.820 -0.026 0.000 2.320 45 A HA 0.542 4.862 4.320 0.000 0.000 0.287 45 A C -0.124 177.442 177.584 -0.030 0.000 1.181 45 A CA -0.299 51.713 52.037 -0.041 0.000 0.831 45 A CB -0.240 18.739 19.000 -0.035 0.000 1.102 45 A HN 0.886 nan 8.150 nan 0.000 0.513 46 D N 1.097 121.453 120.400 -0.073 0.000 2.478 46 D HA 0.169 4.809 4.640 0.000 0.000 0.263 46 D C 1.446 177.705 176.300 -0.069 0.000 1.153 46 D CA -0.678 53.288 54.000 -0.058 0.000 1.038 46 D CB 0.061 40.781 40.800 -0.133 0.000 1.120 46 D HN 0.718 nan 8.370 nan 0.000 0.564 47 W N -0.404 120.873 121.300 -0.038 0.000 2.331 47 W HA -0.278 4.382 4.660 -0.000 0.000 0.291 47 W C 1.285 177.750 176.519 -0.090 0.000 1.214 47 W CA 1.879 59.183 57.345 -0.069 0.000 1.228 47 W CB -1.578 27.838 29.460 -0.073 0.000 1.135 47 W HN 0.446 nan 8.180 nan 0.000 0.537 48 T N 1.166 115.188 114.554 -0.887 0.000 2.746 48 T HA -0.083 4.267 4.350 0.000 0.000 0.267 48 T C 2.228 176.734 174.700 -0.324 0.000 1.039 48 T CA 2.824 64.404 62.100 -0.866 0.000 1.142 48 T CB -0.573 67.669 68.868 -1.044 0.000 0.866 48 T HN 0.191 nan 8.240 nan 0.000 0.444 49 A N 1.117 123.787 122.820 -0.250 0.000 1.972 49 A HA 0.130 4.450 4.320 0.000 0.000 0.219 49 A C 2.279 179.813 177.584 -0.084 0.000 1.169 49 A CA 1.687 53.642 52.037 -0.137 0.000 0.635 49 A CB -0.862 18.071 19.000 -0.112 0.000 0.810 49 A HN 0.562 nan 8.150 nan 0.000 0.446 50 L N -0.225 120.957 121.223 -0.068 0.000 1.961 50 L HA 0.056 4.396 4.340 0.000 0.000 0.209 50 L C 2.677 179.512 176.870 -0.057 0.000 1.075 50 L CA 2.364 57.169 54.840 -0.057 0.000 0.749 50 L CB -1.278 40.761 42.059 -0.034 0.000 0.890 50 L HN 0.335 nan 8.230 nan 0.000 0.433 51 A N -0.864 121.948 122.820 -0.013 0.000 2.038 51 A HA -0.378 3.942 4.320 0.000 0.000 0.224 51 A C 2.329 180.008 177.584 0.159 0.000 1.190 51 A CA 2.453 54.487 52.037 -0.004 0.000 0.668 51 A CB -0.975 18.030 19.000 0.007 0.000 0.820 51 A HN 0.721 nan 8.150 nan 0.000 0.474 52 E N -0.997 119.244 120.200 0.068 0.000 2.072 52 E HA -0.151 4.199 4.350 0.000 0.000 0.190 52 E C 1.735 178.377 176.600 0.071 0.000 0.982 52 E CA 0.804 57.256 56.400 0.087 0.000 0.803 52 E CB -0.082 29.625 29.700 0.011 0.000 0.755 52 E HN 0.584 nan 8.360 nan 0.000 0.453 53 E N -0.107 120.103 120.200 0.016 0.000 2.338 53 E HA -0.120 4.230 4.350 0.000 0.000 0.197 53 E C 1.336 177.936 176.600 -0.000 0.000 1.007 53 E CA 0.706 57.106 56.400 -0.000 0.000 0.849 53 E CB 0.034 29.716 29.700 -0.030 0.000 0.774 53 E HN 0.379 nan 8.360 nan 0.000 0.506 54 M N 0.408 120.001 119.600 -0.013 0.000 2.530 54 M HA 0.017 4.497 4.480 0.000 0.000 0.231 54 M C -0.660 175.702 176.300 0.103 0.000 1.180 54 M CA 0.180 55.458 55.300 -0.037 0.000 0.985 54 M CB 0.424 32.685 32.600 -0.564 0.000 1.623 54 M HN -0.170 nan 8.290 nan 0.000 0.475 55 D N 0.320 120.782 120.400 0.104 0.000 2.737 55 D HA -0.178 4.462 4.640 0.000 0.000 0.243 55 D C -0.879 175.398 176.300 -0.038 0.000 1.109 55 D CA 0.817 54.843 54.000 0.044 0.000 0.702 55 D CB -1.552 39.261 40.800 0.021 0.000 1.068 55 D HN 0.261 nan 8.370 nan 0.000 0.432 56 F N 0.832 120.825 119.950 0.071 0.000 2.470 56 F HA 0.281 4.808 4.527 0.000 0.000 0.329 56 F C 1.443 177.293 175.800 0.083 0.000 1.072 56 F CA -0.777 57.275 58.000 0.086 0.000 0.989 56 F CB 1.033 40.090 39.000 0.095 0.000 1.193 56 F HN -0.183 nan 8.300 nan 0.000 0.481 57 E N 1.552 121.921 120.200 0.283 0.000 2.349 57 E HA 0.013 4.363 4.350 0.000 0.000 0.265 57 E C 0.381 177.120 176.600 0.232 0.000 1.064 57 E CA -0.484 56.038 56.400 0.203 0.000 0.886 57 E CB 0.829 30.613 29.700 0.139 0.000 1.036 57 E HN 0.857 nan 8.360 nan 0.000 0.413 58 Y N 1.982 122.327 120.300 0.075 0.000 2.283 58 Y HA -0.281 4.269 4.550 0.000 0.000 0.285 58 Y C 1.619 177.555 175.900 0.059 0.000 1.176 58 Y CA 1.053 59.183 58.100 0.050 0.000 1.229 58 Y CB 0.157 38.633 38.460 0.027 0.000 0.975 58 Y HN 0.535 nan 8.280 nan 0.000 0.537 59 L N -0.009 121.184 121.223 -0.049 0.000 2.162 59 L HA -0.130 4.210 4.340 0.000 0.000 0.205 59 L C 2.368 179.229 176.870 -0.016 0.000 1.086 59 L CA 1.482 56.238 54.840 -0.141 0.000 0.778 59 L CB -0.264 41.745 42.059 -0.083 0.000 0.928 59 L HN 0.303 nan 8.230 nan 0.000 0.446 60 E N 0.228 120.481 120.200 0.088 0.000 2.107 60 E HA -0.199 4.151 4.350 0.000 0.000 0.191 60 E C 2.289 178.966 176.600 0.129 0.000 0.982 60 E CA 0.817 57.305 56.400 0.147 0.000 0.809 60 E CB 0.107 29.985 29.700 0.297 0.000 0.756 60 E HN 0.446 nan 8.360 nan 0.000 0.459 61 I N 0.397 121.057 120.570 0.151 0.000 2.226 61 I HA -0.274 3.896 4.170 0.000 0.000 0.245 61 I C 2.673 178.900 176.117 0.183 0.000 1.100 61 I CA 1.020 62.420 61.300 0.168 0.000 1.374 61 I CB -0.172 37.921 38.000 0.155 0.000 1.057 61 I HN 0.089 nan 8.210 nan 0.000 0.413 62 R N 0.735 121.293 120.500 0.098 0.000 2.061 62 R HA -0.153 4.187 4.340 0.000 0.000 0.230 62 R C 2.113 178.459 176.300 0.076 0.000 1.140 62 R CA 1.222 57.371 56.100 0.083 0.000 0.940 62 R CB -0.287 30.011 30.300 -0.003 0.000 0.839 62 R HN 0.193 nan 8.270 nan 0.000 0.429 63 Q N 0.405 120.227 119.800 0.036 0.000 2.541 63 Q HA -0.106 4.234 4.340 0.000 0.000 0.216 63 Q C 0.999 177.012 176.000 0.021 0.000 0.968 63 Q CA 0.614 56.432 55.803 0.025 0.000 0.989 63 Q CB 0.082 28.829 28.738 0.014 0.000 0.991 63 Q HN 0.402 nan 8.270 nan 0.000 0.549 64 L N -1.021 120.231 121.223 0.049 0.000 2.453 64 L HA 0.073 4.413 4.340 0.000 0.000 0.190 64 L C 1.548 178.396 176.870 -0.036 0.000 1.093 64 L CA 0.126 54.944 54.840 -0.036 0.000 0.834 64 L CB -0.008 42.012 42.059 -0.066 0.000 1.090 64 L HN 0.091 nan 8.230 nan 0.000 0.489 65 E N 0.136 120.460 120.200 0.208 0.000 3.109 65 E HA -0.158 4.192 4.350 0.000 0.000 0.221 65 E C 0.135 176.799 176.600 0.106 0.000 1.409 65 E CA 0.548 57.119 56.400 0.286 0.000 1.234 65 E CB -0.130 29.800 29.700 0.385 0.000 1.197 65 E HN 0.465 nan 8.360 nan 0.000 0.451 66 T N -0.892 113.670 114.554 0.014 0.000 3.280 66 T HA -0.037 4.313 4.350 0.000 0.000 0.256 66 T C 0.362 175.049 174.700 -0.021 0.000 0.995 66 T CA -0.323 61.779 62.100 0.005 0.000 1.144 66 T CB 0.253 69.122 68.868 0.000 0.000 1.140 66 T HN 0.258 nan 8.240 nan 0.000 0.423 67 Q N 1.979 121.747 119.800 -0.054 0.000 2.260 67 Q HA 0.724 5.064 4.340 0.000 0.000 0.242 67 Q C -0.276 175.674 176.000 -0.084 0.000 0.932 67 Q CA -0.558 55.210 55.803 -0.059 0.000 0.891 67 Q CB 1.214 29.916 28.738 -0.060 0.000 1.222 67 Q HN 0.315 nan 8.270 nan 0.000 0.453 68 A N 1.600 124.382 122.820 -0.063 0.000 2.366 68 A HA 0.144 4.464 4.320 0.000 0.000 0.250 68 A C 0.277 177.794 177.584 -0.112 0.000 1.099 68 A CA 0.555 52.549 52.037 -0.071 0.000 0.794 68 A CB -0.224 18.752 19.000 -0.039 0.000 1.056 68 A HN 0.998 nan 8.150 nan 0.000 0.499 69 D N -1.349 118.976 120.400 -0.125 0.000 2.718 69 D HA -0.101 4.539 4.640 0.000 0.000 0.242 69 D C -1.851 174.274 176.300 -0.292 0.000 1.123 69 D CA 0.925 54.828 54.000 -0.161 0.000 0.690 69 D CB -0.771 39.965 40.800 -0.106 0.000 1.059 69 D HN 0.232 nan 8.370 nan 0.000 0.429 70 P HA -0.101 nan 4.420 nan 0.000 0.222 70 P C 1.649 178.494 177.300 -0.758 0.000 1.153 70 P CA 1.991 64.625 63.100 -0.777 0.000 0.798 70 P CB -0.071 30.776 31.700 -1.421 0.000 0.796 71 T N -2.643 111.550 114.554 -0.601 0.000 2.665 71 T HA -0.192 4.158 4.350 0.000 0.000 0.268 71 T C 2.174 176.746 174.700 -0.213 0.000 1.035 71 T CA 1.833 63.747 62.100 -0.310 0.000 1.151 71 T CB -1.848 66.953 68.868 -0.112 0.000 0.862 71 T HN 0.104 nan 8.240 nan 0.000 0.438 72 G N 1.252 109.946 108.800 -0.177 0.000 2.440 72 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 72 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 72 G C 1.889 176.726 174.900 -0.106 0.000 1.154 72 G CA 0.698 45.733 45.100 -0.108 0.000 0.767 72 G HN 0.426 nan 8.290 nan 0.000 0.552 73 R N -0.459 119.941 120.500 -0.168 0.000 2.075 73 R HA 0.092 4.432 4.340 0.000 0.000 0.232 73 R C 2.429 178.651 176.300 -0.129 0.000 1.126 73 R CA 0.615 56.631 56.100 -0.140 0.000 0.963 73 R CB -0.985 29.207 30.300 -0.179 0.000 0.858 73 R HN 0.363 nan 8.270 nan 0.000 0.435 74 L N 0.568 121.651 121.223 -0.234 0.000 2.051 74 L HA -0.207 4.133 4.340 0.000 0.000 0.214 74 L C 1.657 178.539 176.870 0.020 0.000 1.076 74 L CA 1.825 56.534 54.840 -0.218 0.000 0.758 74 L CB -0.590 41.299 42.059 -0.283 0.000 0.890 74 L HN 0.212 nan 8.230 nan 0.000 0.433 75 L N -0.981 120.270 121.223 0.048 0.000 1.976 75 L HA -0.218 4.122 4.340 0.000 0.000 0.209 75 L C 2.318 179.303 176.870 0.192 0.000 1.071 75 L CA 1.524 56.476 54.840 0.186 0.000 0.746 75 L CB -1.066 41.059 42.059 0.110 0.000 0.890 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 D N 0.371 120.827 120.400 0.093 0.000 2.203 76 D HA -0.215 4.425 4.640 0.000 0.000 0.199 76 D C 2.013 178.386 176.300 0.123 0.000 0.997 76 D CA 1.684 55.729 54.000 0.076 0.000 0.863 76 D CB -0.030 40.788 40.800 0.030 0.000 0.928 76 D HN 0.398 nan 8.370 nan 0.000 0.458 77 A N -1.118 121.811 122.820 0.182 0.000 2.132 77 A HA 0.004 4.324 4.320 0.000 0.000 0.213 77 A C 1.581 179.443 177.584 0.463 0.000 1.154 77 A CA 0.149 52.351 52.037 0.275 0.000 0.753 77 A CB -0.489 18.666 19.000 0.258 0.000 0.826 77 A HN 0.353 nan 8.150 nan 0.000 0.469 78 W N -0.214 121.240 121.300 0.258 0.000 2.991 78 W HA 0.311 4.971 4.660 0.000 0.000 0.391 78 W C 1.465 178.041 176.519 0.095 0.000 1.054 78 W CA 0.171 57.659 57.345 0.239 0.000 1.856 78 W CB 0.192 29.861 29.460 0.350 0.000 1.132 78 W HN 0.386 nan 8.180 nan 0.000 0.601 79 Q N -0.422 119.413 119.800 0.058 0.000 2.107 79 Q HA 0.120 4.460 4.340 0.000 0.000 0.195 79 Q C 1.782 177.702 176.000 -0.133 0.000 0.964 79 Q CA 1.322 57.060 55.803 -0.108 0.000 0.833 79 Q CB -0.385 28.342 28.738 -0.019 0.000 0.910 79 Q HN 0.151 nan 8.270 nan 0.000 0.465 80 G N 1.244 110.013 108.800 -0.052 0.000 3.392 80 G HA2 0.157 4.117 3.960 0.000 0.000 0.247 80 G HA3 0.157 4.117 3.960 0.000 0.000 0.247 80 G C -0.273 174.586 174.900 -0.068 0.000 1.161 80 G CA -0.167 44.903 45.100 -0.051 0.000 1.739 80 G HN 0.075 nan 8.290 nan 0.000 0.619 81 R N -1.166 119.249 120.500 -0.141 0.000 2.947 81 R HA 0.405 4.745 4.340 0.000 0.000 0.253 81 R C -1.721 174.450 176.300 -0.215 0.000 1.208 81 R CA -1.496 54.507 56.100 -0.161 0.000 1.012 81 R CB 0.509 30.705 30.300 -0.173 0.000 1.267 81 R HN -0.006 nan 8.270 nan 0.000 0.473 82 P HA -0.055 nan 4.420 nan 0.000 0.224 82 P C 0.876 178.029 177.300 -0.246 0.000 1.268 82 P CA 0.662 63.664 63.100 -0.163 0.000 0.686 82 P CB -0.465 31.179 31.700 -0.094 0.000 0.830 83 G N 0.179 108.883 108.800 -0.159 0.000 3.134 83 G HA2 -0.365 3.595 3.960 0.000 0.000 0.227 83 G HA3 -0.365 3.595 3.960 0.000 0.000 0.227 83 G C 0.738 175.427 174.900 -0.353 0.000 1.076 83 G CA 1.140 46.157 45.100 -0.137 0.000 0.725 83 G HN 0.757 nan 8.290 nan 0.000 0.675 84 A N 0.027 122.337 122.820 -0.849 0.000 2.554 84 A HA 0.337 4.657 4.320 0.000 0.000 0.303 84 A C 0.917 178.161 177.584 -0.566 0.000 1.416 84 A CA 1.336 52.611 52.037 -1.269 0.000 1.186 84 A CB -0.615 17.748 19.000 -1.061 0.000 0.839 84 A HN 0.758 nan 8.150 nan 0.000 0.506 85 S N 1.306 116.806 115.700 -0.333 0.000 2.704 85 S HA 0.493 4.963 4.470 0.000 0.000 0.305 85 S C 1.214 175.804 174.600 -0.017 0.000 1.107 85 S CA -0.186 57.944 58.200 -0.118 0.000 0.993 85 S CB 1.596 64.779 63.200 -0.028 0.000 1.110 85 S HN 0.579 nan 8.310 nan 0.000 0.534 86 V N 3.022 122.934 119.914 -0.004 0.000 2.379 86 V HA 0.060 4.180 4.120 0.000 0.000 0.245 86 V C 2.477 178.619 176.094 0.081 0.000 1.044 86 V CA 2.340 64.666 62.300 0.044 0.000 1.036 86 V CB -1.166 30.656 31.823 -0.002 0.000 0.664 86 V HN 1.012 nan 8.190 nan 0.000 0.453 87 G N -0.127 108.706 108.800 0.055 0.000 2.476 87 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 87 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 87 G C 1.617 176.581 174.900 0.107 0.000 1.164 87 G CA 1.271 46.409 45.100 0.064 0.000 0.768 87 G HN 0.416 nan 8.290 nan 0.000 0.560 88 R N 0.260 120.852 120.500 0.152 0.000 2.094 88 R HA -0.063 4.277 4.340 0.000 0.000 0.239 88 R C 2.558 179.029 176.300 0.285 0.000 1.137 88 R CA 1.831 58.079 56.100 0.247 0.000 0.943 88 R CB -0.923 29.596 30.300 0.365 0.000 0.850 88 R HN 0.393 nan 8.270 nan 0.000 0.433 89 L N -0.030 121.436 121.223 0.405 0.000 2.051 89 L HA -0.213 4.127 4.340 0.000 0.000 0.214 89 L C 1.957 178.883 176.870 0.094 0.000 1.076 89 L CA 1.707 56.682 54.840 0.225 0.000 0.758 89 L CB -0.238 41.986 42.059 0.275 0.000 0.890 89 L HN 0.315 nan 8.230 nan 0.000 0.433 90 L N -0.427 120.850 121.223 0.091 0.000 2.044 90 L HA -0.154 4.186 4.340 0.000 0.000 0.205 90 L C 2.646 179.541 176.870 0.042 0.000 1.075 90 L CA 1.553 56.422 54.840 0.048 0.000 0.747 90 L CB -0.705 41.377 42.059 0.039 0.000 0.903 90 L HN 0.420 nan 8.230 nan 0.000 0.435 91 E N 0.327 120.560 120.200 0.055 0.000 2.204 91 E HA -0.188 4.162 4.350 0.000 0.000 0.194 91 E C 2.222 178.844 176.600 0.037 0.000 0.989 91 E CA 0.838 57.264 56.400 0.044 0.000 0.824 91 E CB -0.329 29.401 29.700 0.050 0.000 0.756 91 E HN 0.401 nan 8.360 nan 0.000 0.477 92 L N 0.685 121.932 121.223 0.040 0.000 1.994 92 L HA -0.145 4.195 4.340 0.000 0.000 0.208 92 L C 2.495 179.364 176.870 -0.003 0.000 1.071 92 L CA 1.166 56.013 54.840 0.012 0.000 0.745 92 L CB -0.356 41.692 42.059 -0.018 0.000 0.892 92 L HN 0.268 nan 8.230 nan 0.000 0.431 93 L N -0.703 120.519 121.223 -0.001 0.000 2.187 93 L HA -0.221 4.119 4.340 0.000 0.000 0.213 93 L C 2.304 179.180 176.870 0.010 0.000 1.100 93 L CA 1.547 56.388 54.840 0.001 0.000 0.765 93 L CB -0.825 41.236 42.059 0.004 0.000 0.904 93 L HN 0.407 nan 8.230 nan 0.000 0.437 94 T N -2.018 112.544 114.554 0.013 0.000 3.010 94 T HA -0.081 4.269 4.350 0.000 0.000 0.252 94 T C 1.889 176.596 174.700 0.012 0.000 1.047 94 T CA 0.213 62.322 62.100 0.014 0.000 1.140 94 T CB 0.162 69.040 68.868 0.016 0.000 0.885 94 T HN 0.163 nan 8.240 nan 0.000 0.464 95 K N 1.090 121.496 120.400 0.011 0.000 2.152 95 K HA 0.050 4.370 4.320 0.000 0.000 0.206 95 K C 1.526 178.127 176.600 0.003 0.000 1.048 95 K CA 0.941 57.233 56.287 0.008 0.000 0.933 95 K CB -0.176 32.330 32.500 0.010 0.000 0.721 95 K HN 0.320 nan 8.250 nan 0.000 0.447 96 L N 0.167 121.390 121.223 0.000 0.000 2.611 96 L HA 0.108 4.448 4.340 0.000 0.000 0.229 96 L C 0.888 177.759 176.870 0.002 0.000 1.137 96 L CA 0.352 55.190 54.840 -0.004 0.000 0.901 96 L CB -0.025 42.028 42.059 -0.012 0.000 1.098 96 L HN 0.442 nan 8.230 nan 0.000 0.456 97 G N 0.844 109.648 108.800 0.008 0.000 2.233 97 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 97 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 97 G C 0.752 175.664 174.900 0.021 0.000 1.011 97 G CA 0.067 45.174 45.100 0.012 0.000 0.762 97 G HN 0.280 nan 8.290 nan 0.000 0.511 98 R N 0.532 121.049 120.500 0.028 0.000 4.054 98 R HA 0.079 4.419 4.340 0.000 0.000 0.227 98 R C 1.084 177.419 176.300 0.060 0.000 1.902 98 R CA 0.133 56.263 56.100 0.050 0.000 1.590 98 R CB -0.306 30.030 30.300 0.061 0.000 1.245 98 R HN 0.409 nan 8.270 nan 0.000 0.647 99 D N 1.033 121.460 120.400 0.045 0.000 2.362 99 D HA -0.202 4.438 4.640 0.000 0.000 0.215 99 D C 1.297 177.638 176.300 0.068 0.000 0.978 99 D CA 1.188 55.215 54.000 0.045 0.000 0.921 99 D CB 0.215 41.034 40.800 0.033 0.000 0.895 99 D HN 0.487 nan 8.370 nan 0.000 0.494 100 D N 0.432 120.892 120.400 0.100 0.000 2.091 100 D HA -0.114 4.526 4.640 0.000 0.000 0.199 100 D C 2.161 178.599 176.300 0.230 0.000 0.980 100 D CA 0.297 54.392 54.000 0.159 0.000 0.831 100 D CB -0.788 40.105 40.800 0.156 0.000 0.987 100 D HN 0.090 nan 8.370 nan 0.000 0.460 101 V N 0.883 120.938 119.914 0.234 0.000 2.332 101 V HA -0.243 3.877 4.120 0.000 0.000 0.248 101 V C 2.779 178.840 176.094 -0.056 0.000 1.055 101 V CA 1.411 63.741 62.300 0.050 0.000 1.038 101 V CB -0.553 31.277 31.823 0.011 0.000 0.651 101 V HN 0.185 nan 8.190 nan 0.000 0.450 102 L N -1.149 120.076 121.223 0.002 0.000 1.943 102 L HA -0.246 4.094 4.340 0.000 0.000 0.215 102 L C 2.422 179.289 176.870 -0.005 0.000 1.074 102 L CA 2.013 56.848 54.840 -0.009 0.000 0.759 102 L CB -0.900 41.164 42.059 0.008 0.000 0.888 102 L HN 0.279 nan 8.230 nan 0.000 0.433 103 L N -0.477 120.759 121.223 0.022 0.000 2.054 103 L HA -0.310 4.030 4.340 0.000 0.000 0.220 103 L C 2.745 179.627 176.870 0.020 0.000 1.081 103 L CA 1.754 56.610 54.840 0.027 0.000 0.780 103 L CB -0.301 41.786 42.059 0.046 0.000 0.893 103 L HN 0.317 nan 8.230 nan 0.000 0.438 104 E N -0.767 119.448 120.200 0.025 0.000 2.170 104 E HA -0.033 4.317 4.350 0.000 0.000 0.191 104 E C 2.032 178.590 176.600 -0.070 0.000 0.981 104 E CA 0.904 57.314 56.400 0.016 0.000 0.830 104 E CB 0.105 29.877 29.700 0.121 0.000 0.775 104 E HN 0.557 nan 8.360 nan 0.000 0.470 105 L N -0.617 120.525 121.223 -0.134 0.000 2.640 105 L HA 0.208 4.548 4.340 0.000 0.000 0.230 105 L C 2.076 178.902 176.870 -0.073 0.000 1.123 105 L CA 0.238 54.994 54.840 -0.139 0.000 0.900 105 L CB -0.205 41.722 42.059 -0.219 0.000 1.146 105 L HN 0.067 nan 8.230 nan 0.000 0.484 106 G N 2.343 111.115 108.800 -0.046 0.000 2.721 106 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 106 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 106 G C -0.646 174.243 174.900 -0.018 0.000 1.265 106 G CA 1.012 46.098 45.100 -0.023 0.000 0.796 106 G HN 0.255 nan 8.290 nan 0.000 0.620 107 P HA -0.076 nan 4.420 nan 0.000 0.214 107 P C 2.328 179.622 177.300 -0.011 0.000 1.163 107 P CA 2.121 65.216 63.100 -0.008 0.000 0.889 107 P CB -0.308 31.390 31.700 -0.004 0.000 0.790 108 S N -1.039 114.649 115.700 -0.020 0.000 2.420 108 S HA -0.153 4.317 4.470 0.000 0.000 0.237 108 S C 1.840 176.426 174.600 -0.023 0.000 1.023 108 S CA 1.149 59.335 58.200 -0.023 0.000 0.991 108 S CB -1.066 62.113 63.200 -0.035 0.000 0.792 108 S HN 0.145 nan 8.310 nan 0.000 0.488 109 I N 0.896 121.451 120.570 -0.026 0.000 2.296 109 I HA -0.059 4.111 4.170 0.000 0.000 0.242 109 I C 2.573 178.685 176.117 -0.007 0.000 1.087 109 I CA 0.844 62.132 61.300 -0.020 0.000 1.393 109 I CB -0.399 37.588 38.000 -0.022 0.000 1.093 109 I HN 0.209 nan 8.210 nan 0.000 0.421 110 E N 1.370 121.568 120.200 -0.004 0.000 2.086 110 E HA -0.300 4.050 4.350 0.000 0.000 0.200 110 E C 2.064 178.670 176.600 0.009 0.000 1.012 110 E CA 1.698 58.101 56.400 0.005 0.000 0.812 110 E CB 0.023 29.726 29.700 0.005 0.000 0.743 110 E HN 0.351 nan 8.360 nan 0.000 0.453 111 E N 0.407 120.610 120.200 0.006 0.000 2.037 111 E HA -0.252 4.098 4.350 0.000 0.000 0.214 111 E C 1.857 178.467 176.600 0.017 0.000 1.041 111 E CA 2.011 58.417 56.400 0.010 0.000 0.872 111 E CB -0.420 29.284 29.700 0.005 0.000 0.785 111 E HN 0.303 nan 8.360 nan 0.000 0.476 112 D N -0.778 119.629 120.400 0.012 0.000 2.362 112 D HA -0.150 4.490 4.640 0.000 0.000 0.215 112 D C 1.651 177.973 176.300 0.037 0.000 0.978 112 D CA 0.551 54.562 54.000 0.018 0.000 0.921 112 D CB -0.063 40.736 40.800 -0.002 0.000 0.895 112 D HN 0.151 nan 8.370 nan 0.000 0.494 113 C N -0.825 118.497 119.300 0.037 0.000 2.541 113 C HA 0.072 4.532 4.460 0.000 0.000 0.284 113 C C 1.744 176.786 174.990 0.086 0.000 1.341 113 C CA -0.109 58.947 59.018 0.062 0.000 1.732 113 C CB -0.401 27.360 27.740 0.034 0.000 2.126 113 C HN 0.192 nan 8.230 nan 0.000 0.505 114 Q N 0.900 120.731 119.800 0.052 0.000 2.319 114 Q HA 0.063 4.403 4.340 0.000 0.000 0.217 114 Q C 1.196 177.220 176.000 0.040 0.000 0.924 114 Q CA 0.838 56.664 55.803 0.039 0.000 0.964 114 Q CB -0.380 28.372 28.738 0.023 0.000 1.025 114 Q HN 0.613 nan 8.270 nan 0.000 0.465 115 K N -3.046 117.395 120.400 0.069 0.000 2.601 115 K HA 0.065 4.385 4.320 0.000 0.000 0.214 115 K C 0.409 177.072 176.600 0.105 0.000 1.628 115 K CA 0.037 56.362 56.287 0.064 0.000 1.036 115 K CB 0.415 32.950 32.500 0.058 0.000 1.352 115 K HN 0.101 nan 8.250 nan 0.000 0.607 116 Y N 1.227 121.522 120.300 -0.008 0.000 2.265 116 Y HA 0.048 4.598 4.550 0.000 0.000 0.290 116 Y C 1.832 177.724 175.900 -0.015 0.000 1.137 116 Y CA 0.736 58.831 58.100 -0.008 0.000 1.147 116 Y CB 0.016 38.472 38.460 -0.006 0.000 1.104 116 Y HN -0.215 nan 8.280 nan 0.000 0.514 117 I N 1.313 121.955 120.570 0.119 0.000 2.151 117 I HA -0.332 3.838 4.170 0.000 0.000 0.243 117 I C 2.589 178.671 176.117 -0.060 0.000 1.080 117 I CA 1.456 62.751 61.300 -0.008 0.000 1.339 117 I CB -1.707 36.325 38.000 0.053 0.000 1.039 117 I HN 0.398 nan 8.210 nan 0.000 0.409 118 A N 0.569 123.379 122.820 -0.017 0.000 1.941 118 A HA -0.238 4.082 4.320 0.000 0.000 0.220 118 A C 2.008 179.547 177.584 -0.074 0.000 1.407 118 A CA 2.861 54.879 52.037 -0.033 0.000 0.766 118 A CB -1.488 17.508 19.000 -0.007 0.000 0.838 118 A HN 0.472 nan 8.150 nan 0.000 0.482 119 A N -2.555 120.217 122.820 -0.080 0.000 2.662 119 A HA 0.491 4.811 4.320 0.000 0.000 0.234 119 A C 1.832 179.291 177.584 -0.208 0.000 1.851 119 A CA 1.103 53.069 52.037 -0.117 0.000 0.877 119 A CB -1.186 17.768 19.000 -0.078 0.000 1.697 119 A HN 2.414 nan 8.150 nan 0.000 0.700 120 A N -2.162 120.516 122.820 -0.238 0.000 2.714 120 A HA -0.116 4.204 4.320 0.000 0.000 0.305 120 A C 0.076 177.484 177.584 -0.295 0.000 1.520 120 A CA 1.634 53.495 52.037 -0.294 0.000 0.879 120 A CB -2.072 16.596 19.000 -0.553 0.000 0.976 120 A HN 0.961 nan 8.150 nan 0.000 0.487 121 L N -2.291 118.741 121.223 -0.318 0.000 2.541 121 L HA 0.508 4.848 4.340 0.000 0.000 0.266 121 L C -0.022 176.590 176.870 -0.430 0.000 0.966 121 L CA -0.340 54.271 54.840 -0.382 0.000 0.871 121 L CB 2.011 43.938 42.059 -0.219 0.000 1.232 121 L HN 0.348 nan 8.230 nan 0.000 0.408 122 E N 1.202 120.949 120.200 -0.755 0.000 2.662 122 E HA 0.159 4.509 4.350 0.000 0.000 0.187 122 E C -0.637 175.839 176.600 -0.207 0.000 0.924 122 E CA -0.280 55.898 56.400 -0.370 0.000 1.330 122 E CB 0.684 30.315 29.700 -0.115 0.000 1.136 122 E HN 0.639 nan 8.360 nan 0.000 0.569 123 H N 0.000 119.051 119.070 -0.032 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 123 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496