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 3kjk_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRDA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.019 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.805 40.800 0.009 0.000 0.688 3 I N 1.439 121.979 120.570 -0.050 0.000 2.396 3 I HA 0.423 4.593 4.170 0.000 0.000 0.292 3 I C 0.385 176.368 176.117 -0.222 0.000 0.999 3 I CA -0.520 60.677 61.300 -0.172 0.000 1.310 3 I CB 1.198 39.026 38.000 -0.286 0.000 1.404 3 I HN 0.077 nan 8.210 nan 0.000 0.496 4 R N 5.362 125.707 120.500 -0.259 0.000 2.494 4 R HA 0.471 4.811 4.340 0.000 0.000 0.305 4 R C -1.724 174.313 176.300 -0.438 0.000 0.959 4 R CA -0.602 55.328 56.100 -0.283 0.000 0.864 4 R CB 1.221 31.411 30.300 -0.183 0.000 1.159 4 R HN 0.435 nan 8.270 nan 0.000 0.446 5 Y N 3.776 123.906 120.300 -0.283 0.000 2.341 5 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 5 Y C -0.586 175.083 175.900 -0.385 0.000 1.014 5 Y CA -0.473 57.517 58.100 -0.184 0.000 1.111 5 Y CB 1.308 39.708 38.460 -0.101 0.000 1.194 5 Y HN 0.397 nan 8.280 nan 0.000 0.462 6 F N 0.400 120.423 119.950 0.122 0.000 2.507 6 F HA 0.542 5.069 4.527 0.000 0.000 0.325 6 F C 0.772 176.518 175.800 -0.091 0.000 1.116 6 F CA -1.232 56.814 58.000 0.076 0.000 0.930 6 F CB 2.102 41.167 39.000 0.108 0.000 1.146 6 F HN 0.720 nan 8.300 nan 0.000 0.447 7 G N 1.823 110.713 108.800 0.150 0.000 2.338 7 G HA2 -0.255 3.705 3.960 0.000 0.000 0.296 7 G HA3 -0.255 3.705 3.960 0.000 0.000 0.296 7 G C -0.061 174.793 174.900 -0.077 0.000 1.040 7 G CA 0.030 45.145 45.100 0.026 0.000 1.004 7 G HN 0.685 nan 8.290 nan 0.000 0.509 8 T N 1.010 115.537 114.554 -0.044 0.000 2.834 8 T HA 0.506 4.856 4.350 0.000 0.000 0.298 8 T C 1.044 175.637 174.700 -0.178 0.000 0.966 8 T CA 0.770 62.802 62.100 -0.113 0.000 1.141 8 T CB 1.216 70.022 68.868 -0.103 0.000 0.905 8 T HN 1.028 nan 8.240 nan 0.000 0.535 9 T N 0.806 115.178 114.554 -0.303 0.000 2.905 9 T HA 0.502 4.852 4.350 0.000 0.000 0.283 9 T C -1.895 172.669 174.700 -0.227 0.000 1.031 9 T CA -2.024 59.895 62.100 -0.301 0.000 1.002 9 T CB 1.042 69.619 68.868 -0.486 0.000 1.200 9 T HN 0.150 nan 8.240 nan 0.000 0.560 10 P HA 0.128 nan 4.420 nan 0.000 0.225 10 P C 1.299 178.553 177.300 -0.077 0.000 1.148 10 P CA 0.660 63.700 63.100 -0.101 0.000 0.779 10 P CB 0.160 31.821 31.700 -0.064 0.000 0.780 11 R N -1.610 118.835 120.500 -0.091 0.000 2.167 11 R HA 0.114 4.454 4.340 0.000 0.000 0.201 11 R C -0.041 176.339 176.300 0.134 0.000 1.024 11 R CA 0.380 56.507 56.100 0.045 0.000 1.053 11 R CB 0.497 30.901 30.300 0.173 0.000 0.987 11 R HN 0.207 nan 8.270 nan 0.000 0.493 12 Y N -3.549 116.744 120.300 -0.012 0.000 2.677 12 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 12 Y C -1.529 174.362 175.900 -0.015 0.000 1.196 12 Y CA -1.376 56.719 58.100 -0.008 0.000 1.059 12 Y CB 0.945 39.400 38.460 -0.008 0.000 1.315 12 Y HN -0.286 nan 8.280 nan 0.000 0.455 13 S N 1.904 117.696 115.700 0.153 0.000 2.509 13 S HA 0.223 4.693 4.470 0.000 0.000 0.297 13 S C 0.498 175.178 174.600 0.132 0.000 1.118 13 S CA -0.818 57.427 58.200 0.075 0.000 1.074 13 S CB 1.516 64.826 63.200 0.183 0.000 1.038 13 S HN 0.731 nan 8.310 nan 0.000 0.498 14 E N 1.274 121.406 120.200 -0.114 0.000 2.118 14 E HA -0.069 4.281 4.350 0.000 0.000 0.195 14 E C 0.619 176.997 176.600 -0.370 0.000 0.992 14 E CA 0.826 56.976 56.400 -0.418 0.000 0.804 14 E CB 0.030 28.922 29.700 -1.347 0.000 0.741 14 E HN 0.656 nan 8.360 nan 0.000 0.458 15 A N -0.060 122.649 122.820 -0.185 0.000 2.549 15 A HA 0.560 4.880 4.320 0.000 0.000 0.297 15 A C -1.133 176.603 177.584 0.254 0.000 1.061 15 A CA -0.610 51.441 52.037 0.023 0.000 0.690 15 A CB 2.064 21.019 19.000 -0.076 0.000 1.287 15 A HN -0.072 nan 8.150 nan 0.000 0.402 16 V N 1.021 121.073 119.914 0.230 0.000 2.525 16 V HA 0.726 4.846 4.120 0.000 0.000 0.299 16 V C 0.478 176.706 176.094 0.223 0.000 1.034 16 V CA -0.043 62.362 62.300 0.175 0.000 0.863 16 V CB 1.867 33.720 31.823 0.050 0.000 0.999 16 V HN 1.373 nan 8.190 nan 0.000 0.423 17 G N 2.887 111.819 108.800 0.220 0.000 2.415 17 G HA2 0.820 4.780 3.960 0.000 0.000 0.327 17 G HA3 0.820 4.780 3.960 0.000 0.000 0.327 17 G C -0.749 174.209 174.900 0.098 0.000 1.182 17 G CA -0.280 44.940 45.100 0.200 0.000 0.924 17 G HN 1.198 nan 8.290 nan 0.000 0.470 18 A N 2.196 125.084 122.820 0.114 0.000 2.488 18 A HA 0.651 4.971 4.320 0.000 0.000 0.298 18 A C 0.236 177.869 177.584 0.081 0.000 1.044 18 A CA -0.644 51.435 52.037 0.070 0.000 0.693 18 A CB 1.080 20.111 19.000 0.052 0.000 1.272 18 A HN 1.470 nan 8.150 nan 0.000 0.402 19 N N 0.598 119.331 118.700 0.055 0.000 2.714 19 N HA -0.150 4.590 4.740 0.000 0.000 0.252 19 N C 1.164 176.701 175.510 0.046 0.000 1.014 19 N CA 2.659 55.738 53.050 0.048 0.000 0.735 19 N CB -0.915 37.601 38.487 0.049 0.000 0.924 19 N HN 2.484 nan 8.380 nan 0.000 0.540 20 G N -2.041 106.785 108.800 0.043 0.000 2.212 20 G HA2 -0.317 3.643 3.960 0.000 0.000 0.266 20 G HA3 -0.317 3.643 3.960 0.000 0.000 0.266 20 G C 0.173 175.082 174.900 0.014 0.000 0.978 20 G CA 0.583 45.699 45.100 0.027 0.000 0.632 20 G HN 0.479 nan 8.290 nan 0.000 0.537 21 L N 0.392 121.632 121.223 0.028 0.000 2.379 21 L HA 0.718 5.058 4.340 0.000 0.000 0.269 21 L C 0.397 177.251 176.870 -0.026 0.000 1.084 21 L CA -0.770 54.053 54.840 -0.028 0.000 0.802 21 L CB 1.408 43.475 42.059 0.013 0.000 1.175 21 L HN 0.101 nan 8.230 nan 0.000 0.448 22 I N 2.030 122.492 120.570 -0.181 0.000 2.478 22 I HA 0.288 4.458 4.170 0.000 0.000 0.287 22 I C -1.148 174.814 176.117 -0.258 0.000 1.042 22 I CA -0.178 61.060 61.300 -0.103 0.000 1.067 22 I CB 1.767 39.717 38.000 -0.083 0.000 1.233 22 I HN 0.278 nan 8.210 nan 0.000 0.431 23 F N 6.347 126.309 119.950 0.021 0.000 2.402 23 F HA 0.496 5.023 4.527 -0.000 0.000 0.355 23 F C 0.032 175.841 175.800 0.015 0.000 1.123 23 F CA -0.624 57.392 58.000 0.026 0.000 1.021 23 F CB 1.124 40.141 39.000 0.028 0.000 1.160 23 F HN 0.104 nan 8.300 nan 0.000 0.451 24 L N 2.436 123.740 121.223 0.134 0.000 2.375 24 L HA 0.372 4.712 4.340 0.000 0.000 0.271 24 L C 0.664 177.575 176.870 0.069 0.000 1.107 24 L CA -0.603 54.276 54.840 0.066 0.000 0.806 24 L CB 1.226 43.314 42.059 0.048 0.000 1.146 24 L HN 0.564 nan 8.230 nan 0.000 0.447 25 S N 0.854 116.555 115.700 0.003 0.000 2.572 25 S HA 0.152 4.622 4.470 0.000 0.000 0.267 25 S C 0.669 175.239 174.600 -0.050 0.000 1.361 25 S CA -0.115 58.058 58.200 -0.044 0.000 1.009 25 S CB 0.920 64.037 63.200 -0.138 0.000 0.888 25 S HN 0.798 nan 8.310 nan 0.000 0.553 29 P HA 0.445 nan 4.420 nan 0.000 0.271 29 P C -0.069 177.082 177.300 -0.247 0.000 1.216 29 P CA 0.258 63.147 63.100 -0.352 0.000 0.771 29 P CB 0.744 32.304 31.700 -0.233 0.000 0.864 30 E N 0.809 120.953 120.200 -0.094 0.000 2.473 30 E HA 0.124 4.474 4.350 0.000 0.000 0.204 30 E C 0.081 176.702 176.600 0.036 0.000 0.994 30 E CA 0.177 56.579 56.400 0.003 0.000 0.945 30 E CB 0.309 30.018 29.700 0.015 0.000 0.990 30 E HN 0.466 nan 8.360 nan 0.000 0.493 31 N N -0.179 118.530 118.700 0.015 0.000 2.416 31 N HA 0.437 5.177 4.740 0.000 0.000 0.276 31 N C -0.415 175.110 175.510 0.026 0.000 1.261 31 N CA 0.146 53.213 53.050 0.028 0.000 0.790 31 N CB 2.196 40.693 38.487 0.016 0.000 1.554 31 N HN 0.137 nan 8.380 nan 0.000 0.481 32 G N 0.389 109.210 108.800 0.036 0.000 2.699 32 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 32 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 32 G C -0.198 174.733 174.900 0.052 0.000 1.301 32 G CA -0.280 44.840 45.100 0.034 0.000 0.816 32 G HN 0.639 nan 8.290 nan 0.000 0.595 33 E N -0.980 119.248 120.200 0.047 0.000 2.354 33 E HA 0.132 4.482 4.350 0.000 0.000 0.203 33 E C 1.648 178.279 176.600 0.051 0.000 0.841 33 E CA 0.578 57.011 56.400 0.056 0.000 1.046 33 E CB 0.369 30.096 29.700 0.045 0.000 1.040 33 E HN 0.915 nan 8.360 nan 0.000 0.504 34 T N -1.151 113.426 114.554 0.038 0.000 2.868 34 T HA 0.391 4.741 4.350 0.000 0.000 0.292 34 T C 1.282 176.002 174.700 0.034 0.000 1.028 34 T CA 0.008 62.129 62.100 0.035 0.000 1.059 34 T CB 1.666 70.550 68.868 0.027 0.000 0.991 34 T HN 0.061 nan 8.240 nan 0.000 0.531 35 A N 1.601 124.441 122.820 0.034 0.000 1.940 35 A HA 0.117 4.437 4.320 0.000 0.000 0.219 35 A C 2.642 180.238 177.584 0.018 0.000 1.176 35 A CA 1.954 54.010 52.037 0.030 0.000 0.631 35 A CB -1.536 17.485 19.000 0.035 0.000 0.814 35 A HN 1.262 nan 8.150 nan 0.000 0.446 36 A N -0.302 122.529 122.820 0.018 0.000 1.873 36 A HA -0.151 4.169 4.320 0.000 0.000 0.215 36 A C 1.928 179.517 177.584 0.007 0.000 1.186 36 A CA 1.657 53.703 52.037 0.014 0.000 0.616 36 A CB -0.509 18.501 19.000 0.016 0.000 0.823 36 A HN 0.630 nan 8.150 nan 0.000 0.442 37 E N -0.312 119.894 120.200 0.010 0.000 2.031 37 E HA -0.218 4.132 4.350 0.000 0.000 0.193 37 E C 2.340 178.936 176.600 -0.006 0.000 0.994 37 E CA 1.470 57.874 56.400 0.006 0.000 0.800 37 E CB -0.222 29.487 29.700 0.014 0.000 0.752 37 E HN 0.709 nan 8.360 nan 0.000 0.447 38 Q N 0.056 119.854 119.800 -0.004 0.000 2.124 38 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 38 Q C 2.272 178.241 176.000 -0.051 0.000 0.977 38 Q CA 1.611 57.399 55.803 -0.025 0.000 0.850 38 Q CB -0.117 28.615 28.738 -0.009 0.000 0.901 38 Q HN 0.258 nan 8.270 nan 0.000 0.429 39 T N 1.258 115.789 114.554 -0.037 0.000 2.652 39 T HA -0.204 4.146 4.350 0.000 0.000 0.267 39 T C 2.001 176.643 174.700 -0.097 0.000 1.039 39 T CA 1.364 63.430 62.100 -0.056 0.000 1.153 39 T CB -0.438 68.420 68.868 -0.017 0.000 0.863 39 T HN 0.424 nan 8.240 nan 0.000 0.428 40 A N 1.609 124.389 122.820 -0.066 0.000 1.903 40 A HA -0.259 4.061 4.320 0.000 0.000 0.219 40 A C 2.096 179.629 177.584 -0.086 0.000 1.191 40 A CA 2.464 54.459 52.037 -0.071 0.000 0.638 40 A CB -1.077 17.907 19.000 -0.026 0.000 0.823 40 A HN 0.595 nan 8.150 nan 0.000 0.451 41 D N -1.078 119.281 120.400 -0.068 0.000 2.117 41 D HA -0.104 4.536 4.640 0.000 0.000 0.197 41 D C 1.761 178.006 176.300 -0.090 0.000 0.987 41 D CA 1.423 55.385 54.000 -0.064 0.000 0.829 41 D CB -0.041 40.729 40.800 -0.050 0.000 0.961 41 D HN 0.139 nan 8.370 nan 0.000 0.460 42 V N 0.412 120.254 119.914 -0.119 0.000 2.343 42 V HA -0.206 3.914 4.120 0.000 0.000 0.247 42 V C 2.513 178.500 176.094 -0.179 0.000 1.051 42 V CA 1.273 63.492 62.300 -0.135 0.000 1.036 42 V CB -0.453 31.285 31.823 -0.141 0.000 0.654 42 V HN 0.337 nan 8.190 nan 0.000 0.451 43 L N -0.047 120.996 121.223 -0.300 0.000 2.141 43 L HA -0.104 4.236 4.340 0.000 0.000 0.209 43 L C 2.695 179.399 176.870 -0.278 0.000 1.094 43 L CA 1.313 55.811 54.840 -0.570 0.000 0.763 43 L CB -0.767 40.620 42.059 -1.119 0.000 0.908 43 L HN 0.350 nan 8.230 nan 0.000 0.437 44 A N -0.315 122.424 122.820 -0.136 0.000 1.933 44 A HA -0.247 4.073 4.320 0.000 0.000 0.218 44 A C 2.242 179.816 177.584 -0.017 0.000 1.175 44 A CA 1.526 53.546 52.037 -0.028 0.000 0.628 44 A CB -0.399 18.585 19.000 -0.027 0.000 0.814 44 A HN 0.470 nan 8.150 nan 0.000 0.444 45 Q N -0.597 119.193 119.800 -0.016 0.000 2.050 45 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 45 Q C 2.052 178.132 176.000 0.134 0.000 0.980 45 Q CA 1.519 57.352 55.803 0.051 0.000 0.840 45 Q CB -0.335 28.468 28.738 0.108 0.000 0.898 45 Q HN 0.731 nan 8.270 nan 0.000 0.424 46 I N 1.208 121.838 120.570 0.100 0.000 2.163 46 I HA -0.315 3.855 4.170 0.000 0.000 0.243 46 I C 1.724 177.953 176.117 0.188 0.000 1.085 46 I CA 1.179 62.572 61.300 0.154 0.000 1.347 46 I CB -0.277 37.751 38.000 0.047 0.000 1.044 46 I HN 0.173 nan 8.210 nan 0.000 0.408 47 D N 0.436 120.943 120.400 0.179 0.000 2.149 47 D HA -0.170 4.470 4.640 0.000 0.000 0.198 47 D C 2.312 178.633 176.300 0.035 0.000 0.990 47 D CA 1.093 55.194 54.000 0.167 0.000 0.839 47 D CB -0.213 40.703 40.800 0.193 0.000 0.948 47 D HN 0.267 nan 8.370 nan 0.000 0.460 48 R N -0.538 119.927 120.500 -0.059 0.000 2.082 48 R HA -0.148 4.192 4.340 0.000 0.000 0.234 48 R C 2.479 178.618 176.300 -0.267 0.000 1.136 48 R CA 1.512 57.461 56.100 -0.253 0.000 0.935 48 R CB -0.473 29.534 30.300 -0.489 0.000 0.842 48 R HN 0.311 nan 8.270 nan 0.000 0.430 49 W N 0.877 122.174 121.300 -0.004 0.000 2.402 49 W HA -0.060 4.600 4.660 -0.000 0.000 0.286 49 W C 2.054 178.506 176.519 -0.112 0.000 1.221 49 W CA 0.258 57.574 57.345 -0.049 0.000 1.257 49 W CB -0.256 29.192 29.460 -0.021 0.000 1.120 49 W HN 0.086 nan 8.180 nan 0.000 0.551 50 L N 0.032 121.337 121.223 0.136 0.000 2.012 50 L HA -0.253 4.087 4.340 0.000 0.000 0.210 50 L C 2.696 179.551 176.870 -0.025 0.000 1.073 50 L CA 1.455 56.321 54.840 0.043 0.000 0.748 50 L CB -1.332 40.773 42.059 0.078 0.000 0.891 50 L HN 0.018 nan 8.230 nan 0.000 0.431 51 A N -0.569 122.234 122.820 -0.028 0.000 1.877 51 A HA -0.212 4.109 4.320 0.000 0.000 0.216 51 A C 2.219 179.768 177.584 -0.059 0.000 1.186 51 A CA 1.503 53.509 52.037 -0.052 0.000 0.620 51 A CB -0.441 18.524 19.000 -0.059 0.000 0.822 51 A HN 0.351 nan 8.150 nan 0.000 0.443 52 E N -0.460 119.700 120.200 -0.067 0.000 2.118 52 E HA -0.192 4.158 4.350 0.000 0.000 0.195 52 E C 1.863 178.401 176.600 -0.103 0.000 0.992 52 E CA 1.440 57.825 56.400 -0.026 0.000 0.804 52 E CB -0.445 29.287 29.700 0.053 0.000 0.741 52 E HN 0.633 nan 8.360 nan 0.000 0.458 53 C N -0.215 118.917 119.300 -0.280 0.000 2.626 53 C HA 0.266 4.726 4.460 0.000 0.000 0.266 53 C C 1.483 176.377 174.990 -0.160 0.000 1.317 53 C CA 0.383 59.119 59.018 -0.469 0.000 1.716 53 C CB -0.781 26.620 27.740 -0.566 0.000 1.819 53 C HN 0.613 nan 8.230 nan 0.000 0.578 54 G N 1.122 109.866 108.800 -0.093 0.000 2.149 54 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 54 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 54 G C 0.088 174.919 174.900 -0.115 0.000 1.018 54 G CA 0.534 45.591 45.100 -0.071 0.000 0.728 54 G HN 0.578 nan 8.290 nan 0.000 0.508 55 S N -0.694 114.939 115.700 -0.111 0.000 2.841 55 S HA 0.834 5.304 4.470 0.000 0.000 0.318 55 S C -0.681 173.876 174.600 -0.071 0.000 1.127 55 S CA 0.629 58.754 58.200 -0.124 0.000 0.883 55 S CB 1.777 64.932 63.200 -0.074 0.000 1.271 55 S HN 1.053 nan 8.310 nan 0.000 0.567 56 D N -1.085 119.306 120.400 -0.016 0.000 2.713 56 D HA 0.235 4.875 4.640 0.000 0.000 0.306 56 D C 0.033 176.345 176.300 0.019 0.000 1.299 56 D CA -0.656 53.350 54.000 0.010 0.000 0.823 56 D CB 0.209 41.004 40.800 -0.009 0.000 1.353 56 D HN 0.499 nan 8.370 nan 0.000 0.447 57 K N -0.719 119.623 120.400 -0.097 0.000 2.280 57 K HA 0.042 4.362 4.320 0.000 0.000 0.202 57 K C 1.324 177.760 176.600 -0.273 0.000 1.047 57 K CA 1.192 57.310 56.287 -0.282 0.000 0.942 57 K CB -0.289 31.693 32.500 -0.863 0.000 0.739 57 K HN 0.329 nan 8.250 nan 0.000 0.457 58 A N 1.128 123.841 122.820 -0.179 0.000 2.238 58 A HA 0.023 4.343 4.320 0.000 0.000 0.208 58 A C 0.153 177.559 177.584 -0.296 0.000 1.177 58 A CA 0.258 52.168 52.037 -0.213 0.000 0.804 58 A CB -0.422 18.462 19.000 -0.193 0.000 0.823 58 A HN 0.451 nan 8.150 nan 0.000 0.482 59 H N -1.657 117.356 119.070 -0.095 0.000 2.575 59 H HA 0.337 4.893 4.556 0.000 0.000 0.256 59 H C -0.542 174.759 175.328 -0.045 0.000 1.162 59 H CA -0.336 55.675 56.048 -0.063 0.000 0.969 59 H CB 0.554 30.282 29.762 -0.056 0.000 1.796 59 H HN 0.136 nan 8.280 nan 0.000 0.607 60 V N 1.831 121.762 119.914 0.028 0.000 2.583 60 V HA 0.042 4.162 4.120 0.000 0.000 0.287 60 V C 1.135 177.246 176.094 0.028 0.000 1.051 60 V CA 0.074 62.404 62.300 0.050 0.000 1.010 60 V CB 1.488 33.374 31.823 0.105 0.000 0.988 60 V HN 0.483 nan 8.190 nan 0.000 0.478 61 L N 2.013 123.248 121.223 0.020 0.000 2.316 61 L HA 0.392 4.732 4.340 0.000 0.000 0.207 61 L C 0.357 177.248 176.870 0.035 0.000 1.070 61 L CA 0.615 55.459 54.840 0.008 0.000 0.820 61 L CB 0.255 42.298 42.059 -0.027 0.000 0.992 61 L HN 0.665 nan 8.230 nan 0.000 0.466 62 D N -0.541 119.889 120.400 0.049 0.000 2.927 62 D HA 0.616 5.256 4.640 0.000 0.000 0.219 62 D C -1.428 174.927 176.300 0.092 0.000 1.248 62 D CA -0.147 53.888 54.000 0.057 0.000 0.861 62 D CB 2.227 43.039 40.800 0.021 0.000 1.677 62 D HN 0.082 nan 8.370 nan 0.000 0.511 63 A N 2.346 125.220 122.820 0.091 0.000 2.408 63 A HA 0.631 4.951 4.320 0.000 0.000 0.295 63 A C -1.427 176.111 177.584 -0.078 0.000 1.040 63 A CA -0.613 51.468 52.037 0.072 0.000 0.707 63 A CB 1.477 20.619 19.000 0.235 0.000 1.235 63 A HN 0.362 nan 8.150 nan 0.000 0.418 64 V N 3.769 123.611 119.914 -0.121 0.000 2.370 64 V HA 0.422 4.542 4.120 0.000 0.000 0.283 64 V C -0.346 175.499 176.094 -0.415 0.000 1.023 64 V CA -0.161 61.957 62.300 -0.302 0.000 0.857 64 V CB 1.204 32.833 31.823 -0.323 0.000 0.985 64 V HN 0.721 nan 8.190 nan 0.000 0.443 65 I N 5.507 125.794 120.570 -0.472 0.000 2.330 65 I HA 0.405 4.575 4.170 0.000 0.000 0.289 65 I C -1.063 174.824 176.117 -0.384 0.000 1.001 65 I CA -0.492 60.590 61.300 -0.363 0.000 1.193 65 I CB 1.054 38.858 38.000 -0.326 0.000 1.345 65 I HN 0.494 nan 8.210 nan 0.000 0.461 66 Y N 6.626 126.898 120.300 -0.046 0.000 2.353 66 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 66 Y C -0.066 175.829 175.900 -0.008 0.000 0.972 66 Y CA -0.576 57.511 58.100 -0.022 0.000 1.157 66 Y CB 0.878 39.332 38.460 -0.009 0.000 1.157 66 Y HN 0.336 nan 8.280 nan 0.000 0.495 67 L N 3.857 125.155 121.223 0.124 0.000 2.317 67 L HA 0.478 4.818 4.340 0.000 0.000 0.281 67 L C 1.556 178.484 176.870 0.096 0.000 1.024 67 L CA -0.761 54.136 54.840 0.095 0.000 0.810 67 L CB 1.927 44.029 42.059 0.072 0.000 1.240 67 L HN 0.697 nan 8.230 nan 0.000 0.427 68 R N 0.740 121.295 120.500 0.092 0.000 2.081 68 R HA -0.099 4.241 4.340 0.000 0.000 0.235 68 R C 0.303 176.636 176.300 0.054 0.000 1.131 68 R CA 1.399 57.545 56.100 0.077 0.000 0.960 68 R CB 0.285 30.635 30.300 0.083 0.000 0.856 68 R HN 0.726 nan 8.270 nan 0.000 0.436 72 D N 0.224 120.675 120.400 0.086 0.000 2.342 72 D HA 0.183 4.823 4.640 0.000 0.000 0.221 72 D C 1.331 177.702 176.300 0.119 0.000 1.101 72 D CA -0.483 53.568 54.000 0.084 0.000 0.837 72 D CB 0.337 41.177 40.800 0.067 0.000 0.938 72 D HN 0.289 nan 8.370 nan 0.000 0.508 73 Y N 2.329 122.624 120.300 -0.008 0.000 2.070 73 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 73 Y C 2.291 178.185 175.900 -0.009 0.000 1.148 73 Y CA 1.831 59.918 58.100 -0.021 0.000 1.125 73 Y CB -0.461 37.984 38.460 -0.026 0.000 0.975 73 Y HN 0.028 nan 8.280 nan 0.000 0.492 74 A N 0.021 122.835 122.820 -0.010 0.000 1.933 74 A HA -0.141 4.179 4.320 0.000 0.000 0.218 74 A C 1.575 179.116 177.584 -0.072 0.000 1.175 74 A CA 1.019 52.997 52.037 -0.098 0.000 0.628 74 A CB -0.822 18.172 19.000 -0.010 0.000 0.814 74 A HN 0.599 nan 8.150 nan 0.000 0.444 78 G N 1.555 110.364 108.800 0.015 0.000 2.476 78 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 78 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 78 G C 1.423 176.366 174.900 0.072 0.000 1.164 78 G CA 1.805 46.927 45.100 0.036 0.000 0.768 78 G HN 0.176 nan 8.290 nan 0.000 0.560 79 V N 0.085 120.050 119.914 0.085 0.000 2.323 79 V HA -0.086 4.034 4.120 0.000 0.000 0.244 79 V C 2.303 178.496 176.094 0.165 0.000 1.041 79 V CA 1.551 63.908 62.300 0.095 0.000 1.025 79 V CB -0.683 31.174 31.823 0.056 0.000 0.656 79 V HN 0.655 nan 8.190 nan 0.000 0.451 80 W N 1.735 123.044 121.300 0.015 0.000 2.317 80 W HA -0.241 4.419 4.660 0.000 0.000 0.318 80 W C 2.017 178.627 176.519 0.152 0.000 1.227 80 W CA 2.370 59.763 57.345 0.080 0.000 1.269 80 W CB -0.450 29.016 29.460 0.011 0.000 1.155 80 W HN 0.348 nan 8.180 nan 0.000 0.484 81 D N 0.535 121.071 120.400 0.227 0.000 2.149 81 D HA -0.138 4.502 4.640 0.000 0.000 0.198 81 D C 2.280 178.576 176.300 -0.007 0.000 0.990 81 D CA 2.184 56.243 54.000 0.098 0.000 0.839 81 D CB -0.790 40.081 40.800 0.119 0.000 0.948 81 D HN 0.187 nan 8.370 nan 0.000 0.460 82 A N -0.882 121.957 122.820 0.031 0.000 2.167 82 A HA -0.041 4.279 4.320 0.000 0.000 0.214 82 A C 1.908 179.498 177.584 0.010 0.000 1.151 82 A CA 0.503 52.548 52.037 0.013 0.000 0.735 82 A CB -0.709 18.312 19.000 0.036 0.000 0.802 82 A HN 0.391 nan 8.150 nan 0.000 0.467 83 W N 1.028 122.200 121.300 -0.214 0.000 2.574 83 W HA 0.145 4.805 4.660 -0.000 0.000 0.282 83 W C 0.754 177.068 176.519 -0.342 0.000 1.197 83 W CA 1.147 58.337 57.345 -0.259 0.000 1.376 83 W CB -0.264 29.034 29.460 -0.270 0.000 1.091 83 W HN 0.122 nan 8.180 nan 0.000 0.569 84 V N 1.897 121.503 119.914 -0.512 0.000 2.901 84 V HA 0.410 4.530 4.120 0.000 0.000 0.307 84 V C 0.346 176.132 176.094 -0.513 0.000 1.084 84 V CA -0.715 61.167 62.300 -0.696 0.000 1.184 84 V CB -0.313 31.177 31.823 -0.555 0.000 0.941 84 V HN 0.304 nan 8.190 nan 0.000 0.493 85 A N 4.236 126.757 122.820 -0.497 0.000 2.396 85 A HA 0.678 4.998 4.320 0.000 0.000 0.279 85 A C 0.874 178.323 177.584 -0.225 0.000 1.165 85 A CA 0.064 51.898 52.037 -0.338 0.000 0.824 85 A CB -0.496 18.312 19.000 -0.320 0.000 1.100 85 A HN 2.171 nan 8.150 nan 0.000 0.516 86 A N 2.387 125.102 122.820 -0.175 0.000 2.567 86 A HA 0.447 4.767 4.320 0.000 0.000 0.240 86 A C 1.701 179.223 177.584 -0.104 0.000 1.053 86 A CA 0.853 52.819 52.037 -0.119 0.000 0.755 86 A CB -0.607 18.336 19.000 -0.095 0.000 0.978 86 A HN 2.707 nan 8.150 nan 0.000 0.507 87 G N 2.112 110.864 108.800 -0.080 0.000 2.212 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 87 G C 0.594 175.445 174.900 -0.081 0.000 0.978 87 G CA 0.804 45.863 45.100 -0.069 0.000 0.632 87 G HN 0.951 nan 8.290 nan 0.000 0.537 88 R N 0.827 121.264 120.500 -0.106 0.000 2.661 88 R HA 0.270 4.610 4.340 0.000 0.000 0.429 88 R C 0.473 176.705 176.300 -0.113 0.000 1.044 88 R CA 0.394 56.420 56.100 -0.124 0.000 1.065 88 R CB 0.518 30.712 30.300 -0.176 0.000 1.377 88 R HN 0.448 nan 8.270 nan 0.000 0.600 89 T N -0.212 114.303 114.554 -0.066 0.000 2.907 89 T HA 0.345 4.695 4.350 0.000 0.000 0.298 89 T C -1.503 173.225 174.700 0.046 0.000 1.017 89 T CA -1.196 60.896 62.100 -0.013 0.000 1.118 89 T CB 1.163 70.055 68.868 0.040 0.000 0.948 89 T HN -0.014 nan 8.240 nan 0.000 0.531 90 P HA 0.469 nan 4.420 nan 0.000 0.279 90 P C -0.530 176.856 177.300 0.143 0.000 1.276 90 P CA -0.806 62.372 63.100 0.130 0.000 0.801 90 P CB 0.427 32.247 31.700 0.200 0.000 1.127 91 A N 1.082 123.958 122.820 0.093 0.000 2.477 91 A HA 0.307 4.627 4.320 0.000 0.000 0.246 91 A C 0.435 178.060 177.584 0.069 0.000 1.078 91 A CA 0.136 52.213 52.037 0.066 0.000 0.770 91 A CB -0.367 18.656 19.000 0.038 0.000 1.011 91 A HN 0.576 nan 8.150 nan 0.000 0.494 92 R N 0.771 121.288 120.500 0.027 0.000 2.725 92 R HA 0.673 5.013 4.340 0.000 0.000 0.277 92 R C -1.200 175.048 176.300 -0.087 0.000 0.987 92 R CA -0.262 55.810 56.100 -0.047 0.000 0.901 92 R CB 2.128 32.378 30.300 -0.083 0.000 1.207 92 R HN 1.033 nan 8.270 nan 0.000 0.463 93 A N 2.002 124.732 122.820 -0.151 0.000 2.455 93 A HA 0.563 4.883 4.320 0.000 0.000 0.300 93 A C -1.654 175.795 177.584 -0.225 0.000 1.040 93 A CA -0.620 51.325 52.037 -0.153 0.000 0.697 93 A CB 1.561 20.482 19.000 -0.131 0.000 1.265 93 A HN 0.770 nan 8.150 nan 0.000 0.407 94 C N 2.368 121.560 119.300 -0.179 0.000 2.482 94 C HA 0.860 5.320 4.460 0.000 0.000 0.317 94 C C -1.017 173.876 174.990 -0.161 0.000 1.197 94 C CA -0.130 58.782 59.018 -0.177 0.000 1.432 94 C CB 0.303 28.020 27.740 -0.038 0.000 2.062 94 C HN 1.004 nan 8.230 nan 0.000 0.471 95 V N 4.624 124.445 119.914 -0.155 0.000 3.087 95 V HA 0.493 4.613 4.120 0.000 0.000 0.306 95 V C -0.688 175.403 176.094 -0.004 0.000 1.187 95 V CA -0.445 61.802 62.300 -0.089 0.000 0.999 95 V CB 2.155 33.931 31.823 -0.077 0.000 1.049 95 V HN 0.890 nan 8.190 nan 0.000 0.431 96 E N 2.621 122.827 120.200 0.010 0.000 2.130 96 E HA 0.700 5.050 4.350 0.000 0.000 0.284 96 E C -0.663 175.986 176.600 0.081 0.000 1.018 96 E CA -0.200 56.226 56.400 0.042 0.000 0.817 96 E CB 1.327 31.030 29.700 0.005 0.000 1.078 96 E HN 0.867 nan 8.360 nan 0.000 0.396 97 A N 5.138 128.026 122.820 0.114 0.000 2.488 97 A HA 0.410 4.730 4.320 0.000 0.000 0.295 97 A C -0.708 176.911 177.584 0.058 0.000 1.045 97 A CA -0.773 51.314 52.037 0.084 0.000 0.703 97 A CB 1.143 20.205 19.000 0.102 0.000 1.271 97 A HN 0.698 nan 8.150 nan 0.000 0.400 98 R N 0.932 121.449 120.500 0.028 0.000 2.643 98 R HA 0.458 4.798 4.340 0.000 0.000 0.270 98 R C -0.465 175.846 176.300 0.019 0.000 1.061 98 R CA 0.179 56.295 56.100 0.026 0.000 1.107 98 R CB 0.323 30.626 30.300 0.005 0.000 0.999 98 R HN 0.652 nan 8.270 nan 0.000 0.460 99 L N 0.557 121.816 121.223 0.059 0.000 2.299 99 L HA 0.402 4.742 4.340 0.000 0.000 0.268 99 L C 1.354 178.257 176.870 0.055 0.000 1.012 99 L CA -0.677 54.230 54.840 0.112 0.000 0.816 99 L CB 1.050 43.280 42.059 0.285 0.000 1.355 99 L HN 0.682 nan 8.230 nan 0.000 0.457 100 A N -0.123 122.757 122.820 0.101 0.000 2.070 100 A HA 0.003 4.323 4.320 0.000 0.000 0.220 100 A C 0.946 178.285 177.584 -0.410 0.000 1.159 100 A CA 1.162 53.138 52.037 -0.102 0.000 0.656 100 A CB -0.279 18.730 19.000 0.015 0.000 0.800 100 A HN 0.623 nan 8.150 nan 0.000 0.453 101 R N -1.545 118.530 120.500 -0.709 0.000 2.686 101 R HA 0.341 4.681 4.340 0.000 0.000 0.286 101 R C -2.357 173.689 176.300 -0.424 0.000 0.969 101 R CA -1.992 53.615 56.100 -0.821 0.000 0.898 101 R CB 1.261 30.593 30.300 -1.613 0.000 1.183 101 R HN -0.047 nan 8.270 nan 0.000 0.456 102 P HA -0.138 nan 4.420 nan 0.000 0.218 102 P C 0.134 177.400 177.300 -0.056 0.000 1.148 102 P CA 1.264 64.293 63.100 -0.119 0.000 0.822 102 P CB 0.391 32.032 31.700 -0.099 0.000 0.784 103 E N -2.305 117.844 120.200 -0.084 0.000 2.435 103 E HA -0.067 4.283 4.350 0.000 0.000 0.195 103 E C 0.060 176.794 176.600 0.223 0.000 1.029 103 E CA 0.229 56.656 56.400 0.046 0.000 0.865 103 E CB -0.571 29.156 29.700 0.046 0.000 0.833 103 E HN 0.278 nan 8.360 nan 0.000 0.510 104 W N 1.906 123.209 121.300 0.005 0.000 2.485 104 W HA 0.216 4.876 4.660 -0.000 0.000 0.315 104 W C 0.921 177.446 176.519 0.010 0.000 1.304 104 W CA -0.825 56.524 57.345 0.007 0.000 1.345 104 W CB 0.110 29.570 29.460 0.001 0.000 1.368 104 W HN 0.071 nan 8.180 nan 0.000 0.497 105 R N 1.717 122.343 120.500 0.210 0.000 2.254 105 R HA 0.201 4.541 4.340 0.000 0.000 0.195 105 R C -0.109 176.251 176.300 0.100 0.000 0.957 105 R CA 0.134 56.311 56.100 0.127 0.000 1.024 105 R CB 0.763 31.117 30.300 0.090 0.000 0.952 105 R HN 0.182 nan 8.270 nan 0.000 0.484 106 V N 0.843 120.804 119.914 0.078 0.000 2.891 106 V HA 0.304 4.424 4.120 0.000 0.000 0.304 106 V C -1.921 174.173 176.094 0.000 0.000 1.171 106 V CA -0.758 61.567 62.300 0.043 0.000 0.943 106 V CB 2.445 34.274 31.823 0.010 0.000 1.037 106 V HN 0.146 nan 8.190 nan 0.000 0.427 107 E N 5.362 125.594 120.200 0.053 0.000 2.292 107 E HA 0.670 5.020 4.350 0.000 0.000 0.272 107 E C -1.745 174.915 176.600 0.100 0.000 0.881 107 E CA -0.699 55.725 56.400 0.039 0.000 0.754 107 E CB 2.096 31.836 29.700 0.067 0.000 1.201 107 E HN 0.720 nan 8.360 nan 0.000 0.425 108 I N 3.785 124.376 120.570 0.034 0.000 2.436 108 I HA 0.368 4.538 4.170 0.000 0.000 0.289 108 I C -0.430 175.723 176.117 0.059 0.000 1.010 108 I CA -0.832 60.484 61.300 0.026 0.000 1.098 108 I CB 1.896 39.891 38.000 -0.009 0.000 1.266 108 I HN 0.290 nan 8.210 nan 0.000 0.434 109 K N 7.014 127.463 120.400 0.081 0.000 2.307 109 K HA 0.585 4.905 4.320 0.000 0.000 0.263 109 K C -1.312 175.342 176.600 0.090 0.000 0.973 109 K CA -0.595 55.755 56.287 0.106 0.000 0.846 109 K CB 1.460 34.070 32.500 0.184 0.000 1.100 109 K HN 0.467 nan 8.250 nan 0.000 0.438 110 I N 3.004 123.630 120.570 0.094 0.000 2.530 110 I HA 0.283 4.453 4.170 0.000 0.000 0.297 110 I C -0.160 175.978 176.117 0.033 0.000 1.011 110 I CA -0.564 60.790 61.300 0.090 0.000 1.107 110 I CB 2.084 40.155 38.000 0.118 0.000 1.285 110 I HN 0.572 nan 8.210 nan 0.000 0.436 111 T N 4.957 119.496 114.554 -0.025 0.000 2.824 111 T HA 0.818 5.168 4.350 0.000 0.000 0.282 111 T C -0.145 174.471 174.700 -0.139 0.000 0.993 111 T CA -0.488 61.489 62.100 -0.205 0.000 0.967 111 T CB 2.180 70.877 68.868 -0.284 0.000 0.960 111 T HN 0.788 nan 8.240 nan 0.000 0.441 112 A N 2.064 124.777 122.820 -0.179 0.000 2.524 112 A HA 0.954 5.274 4.320 0.000 0.000 0.289 112 A C -1.318 176.211 177.584 -0.092 0.000 1.248 112 A CA -0.775 51.215 52.037 -0.078 0.000 0.712 112 A CB 1.469 20.464 19.000 -0.009 0.000 1.312 112 A HN 0.781 nan 8.150 nan 0.000 0.441 113 V N 0.098 120.001 119.914 -0.018 0.000 2.823 113 V HA 0.515 4.635 4.120 0.000 0.000 0.312 113 V C -0.597 175.481 176.094 -0.026 0.000 1.072 113 V CA -0.874 61.419 62.300 -0.012 0.000 0.937 113 V CB 1.893 33.731 31.823 0.025 0.000 1.013 113 V HN 0.881 nan 8.190 nan 0.000 0.430 114 K N 4.270 124.641 120.400 -0.048 0.000 2.382 114 K HA 0.306 4.626 4.320 0.000 0.000 0.275 114 K C -0.009 176.496 176.600 -0.158 0.000 1.009 114 K CA -0.159 56.072 56.287 -0.095 0.000 0.970 114 K CB 0.466 32.938 32.500 -0.047 0.000 0.934 114 K HN 0.618 nan 8.250 nan 0.000 0.479 115 R N 1.982 122.301 120.500 -0.302 0.000 2.643 115 R HA 0.004 4.344 4.340 0.000 0.000 0.270 115 R C 0.263 176.488 176.300 -0.125 0.000 1.061 115 R CA -0.311 55.594 56.100 -0.324 0.000 1.107 115 R CB 0.337 30.405 30.300 -0.387 0.000 0.999 115 R HN 0.578 nan 8.270 nan 0.000 0.460 116 D N 0.662 121.024 120.400 -0.063 0.000 2.233 116 D HA 0.156 4.796 4.640 0.000 0.000 0.281 116 D C 0.602 176.888 176.300 -0.024 0.000 1.175 116 D CA -0.059 53.926 54.000 -0.025 0.000 1.034 116 D CB 0.057 40.857 40.800 -0.001 0.000 1.133 116 D HN 0.563 nan 8.370 nan 0.000 0.519 117 A N 0.000 122.814 122.820 -0.010 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 117 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486