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 2jjz_1_B DATA FIRST_RESID 16 DATA SEQUENCE GLLKARQERR LAEINREFLC DQKYSDEENL PEKLTAFKEK YMEFDLNNEG DATA SEQUENCE EIDLMSLKRM MEKLGVPKTH LEMKKMISEV TGGVSDTISY RDFVNMMLGK DATA SEQUENCE RSAVLKLVMM FE 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.900 174.900 0.000 0.000 0.946 16 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 17 L N 0.907 122.130 121.223 0.000 0.000 2.552 17 L HA 0.406 4.747 4.340 0.001 0.000 0.227 17 L C 2.372 179.243 176.870 0.001 0.000 1.146 17 L CA 0.710 55.551 54.840 0.000 0.000 0.858 17 L CB 0.119 42.178 42.059 0.001 0.000 0.969 17 L HN 0.415 nan 8.230 nan 0.000 0.451 18 L N -1.195 120.029 121.223 0.001 0.000 2.240 18 L HA -0.105 4.235 4.340 0.001 0.000 0.211 18 L C 2.194 179.066 176.870 0.002 0.000 1.106 18 L CA 1.516 56.358 54.840 0.003 0.000 0.793 18 L CB -0.224 41.837 42.059 0.004 0.000 0.927 18 L HN 0.083 nan 8.230 nan 0.000 0.446 19 K N -0.852 119.549 120.400 0.001 0.000 2.314 19 K HA 0.136 4.456 4.320 0.001 0.000 0.198 19 K C 1.976 178.575 176.600 -0.002 0.000 1.045 19 K CA 0.716 57.003 56.287 0.001 0.000 0.988 19 K CB 0.025 32.526 32.500 0.001 0.000 0.783 19 K HN 0.410 nan 8.250 nan 0.000 0.484 20 A N 1.287 124.106 122.820 -0.002 0.000 2.016 20 A HA -0.069 4.251 4.320 0.001 0.000 0.217 20 A C 1.932 179.513 177.584 -0.005 0.000 1.162 20 A CA 0.857 52.892 52.037 -0.003 0.000 0.662 20 A CB -0.127 18.872 19.000 -0.002 0.000 0.812 20 A HN 0.132 nan 8.150 nan 0.000 0.450 21 R N -0.869 119.629 120.500 -0.003 0.000 2.073 21 R HA -0.093 4.247 4.340 0.001 0.000 0.229 21 R C 2.489 178.784 176.300 -0.008 0.000 1.120 21 R CA 1.272 57.369 56.100 -0.004 0.000 0.967 21 R CB -0.344 29.956 30.300 -0.000 0.000 0.862 21 R HN 0.696 nan 8.270 nan 0.000 0.436 22 Q N 0.869 120.665 119.800 -0.007 0.000 1.985 22 Q HA -0.245 4.095 4.340 0.001 0.000 0.207 22 Q C 2.128 178.105 176.000 -0.039 0.000 0.996 22 Q CA 1.664 57.458 55.803 -0.014 0.000 0.851 22 Q CB -0.088 28.649 28.738 -0.001 0.000 0.921 22 Q HN 0.210 nan 8.270 nan 0.000 0.418 23 E N 0.595 120.776 120.200 -0.032 0.000 2.114 23 E HA -0.268 4.082 4.350 0.001 0.000 0.199 23 E C 2.010 178.586 176.600 -0.041 0.000 1.008 23 E CA 1.505 57.880 56.400 -0.042 0.000 0.810 23 E CB -0.177 29.511 29.700 -0.020 0.000 0.739 23 E HN 0.262 nan 8.360 nan 0.000 0.456 24 R N 0.023 120.509 120.500 -0.024 0.000 2.073 24 R HA -0.159 4.181 4.340 0.001 0.000 0.234 24 R C 2.616 178.905 176.300 -0.018 0.000 1.134 24 R CA 1.779 57.870 56.100 -0.015 0.000 0.952 24 R CB -0.168 30.127 30.300 -0.007 0.000 0.850 24 R HN -0.039 nan 8.270 nan 0.000 0.433 25 R N 0.713 121.198 120.500 -0.024 0.000 2.083 25 R HA -0.084 4.256 4.340 0.001 0.000 0.237 25 R C 2.115 178.393 176.300 -0.037 0.000 1.137 25 R CA 1.614 57.701 56.100 -0.022 0.000 0.951 25 R CB -0.583 29.706 30.300 -0.018 0.000 0.851 25 R HN 0.278 nan 8.270 nan 0.000 0.434 26 L N -0.189 120.969 121.223 -0.109 0.000 2.141 26 L HA -0.022 4.318 4.340 0.001 0.000 0.209 26 L C 2.540 179.380 176.870 -0.049 0.000 1.094 26 L CA 1.103 55.808 54.840 -0.225 0.000 0.763 26 L CB -0.691 41.037 42.059 -0.552 0.000 0.908 26 L HN 0.344 nan 8.230 nan 0.000 0.437 27 A N 0.345 123.152 122.820 -0.023 0.000 1.902 27 A HA -0.219 4.102 4.320 0.001 0.000 0.217 27 A C 2.165 179.782 177.584 0.054 0.000 1.181 27 A CA 1.630 53.685 52.037 0.031 0.000 0.623 27 A CB -0.417 18.590 19.000 0.013 0.000 0.818 27 A HN 0.443 nan 8.150 nan 0.000 0.443 28 E N -0.213 120.007 120.200 0.033 0.000 2.085 28 E HA -0.192 4.159 4.350 0.001 0.000 0.194 28 E C 1.889 178.516 176.600 0.045 0.000 0.994 28 E CA 1.402 57.820 56.400 0.030 0.000 0.801 28 E CB -0.357 29.350 29.700 0.012 0.000 0.743 28 E HN 0.716 nan 8.360 nan 0.000 0.453 29 I N 1.481 122.099 120.570 0.081 0.000 2.179 29 I HA -0.274 3.896 4.170 0.001 0.000 0.242 29 I C 2.004 178.245 176.117 0.206 0.000 1.088 29 I CA 0.775 62.141 61.300 0.109 0.000 1.357 29 I CB -0.405 37.748 38.000 0.255 0.000 1.051 29 I HN 0.089 nan 8.210 nan 0.000 0.409 30 N N 0.852 119.757 118.700 0.342 0.000 2.091 30 N HA -0.249 4.491 4.740 0.001 0.000 0.193 30 N C 1.921 177.572 175.510 0.236 0.000 1.021 30 N CA 1.367 54.634 53.050 0.362 0.000 0.862 30 N CB -0.455 38.197 38.487 0.276 0.000 1.018 30 N HN 0.199 nan 8.380 nan 0.000 0.429 31 R N 1.492 122.072 120.500 0.133 0.000 2.081 31 R HA 0.004 4.344 4.340 0.001 0.000 0.235 31 R C 1.821 178.160 176.300 0.065 0.000 1.131 31 R CA 1.330 57.481 56.100 0.086 0.000 0.960 31 R CB -0.328 30.001 30.300 0.049 0.000 0.856 31 R HN 0.399 nan 8.270 nan 0.000 0.436 32 E N -0.901 119.303 120.200 0.007 0.000 2.058 32 E HA -0.210 4.140 4.350 0.001 0.000 0.194 32 E C 1.830 178.402 176.600 -0.046 0.000 0.997 32 E CA 1.558 57.910 56.400 -0.079 0.000 0.801 32 E CB -0.285 29.286 29.700 -0.214 0.000 0.746 32 E HN 0.253 nan 8.360 nan 0.000 0.450 33 F N 0.626 120.638 119.950 0.103 0.000 2.126 33 F HA -0.192 4.335 4.527 0.000 0.000 0.299 33 F C 2.290 178.181 175.800 0.151 0.000 1.096 33 F CA 0.869 58.963 58.000 0.156 0.000 1.255 33 F CB -0.628 38.481 39.000 0.181 0.000 0.997 33 F HN 0.060 nan 8.300 nan 0.000 0.479 34 L N -0.812 120.584 121.223 0.287 0.000 2.093 34 L HA -0.178 4.163 4.340 0.001 0.000 0.208 34 L C 1.917 178.867 176.870 0.134 0.000 1.085 34 L CA 1.755 56.707 54.840 0.186 0.000 0.755 34 L CB -0.680 41.457 42.059 0.129 0.000 0.904 34 L HN 0.193 nan 8.230 nan 0.000 0.435 35 C N -0.946 118.416 119.300 0.104 0.000 2.799 35 C HA 0.199 4.659 4.460 0.001 0.000 0.267 35 C C 0.905 175.926 174.990 0.052 0.000 1.257 35 C CA -0.849 58.207 59.018 0.063 0.000 1.702 35 C CB -1.051 26.712 27.740 0.039 0.000 1.934 35 C HN 0.482 nan 8.230 nan 0.000 0.594 36 D N 0.164 120.605 120.400 0.068 0.000 2.339 36 D HA 0.018 4.658 4.640 0.001 0.000 0.245 36 D C 1.474 177.795 176.300 0.035 0.000 1.115 36 D CA -0.030 53.994 54.000 0.040 0.000 0.917 36 D CB 0.605 41.425 40.800 0.033 0.000 1.192 36 D HN 0.089 nan 8.370 nan 0.000 0.428 37 Q N 2.490 122.290 119.800 -0.000 0.000 2.197 37 Q HA -0.254 4.087 4.340 0.001 0.000 0.207 37 Q C 1.481 177.450 176.000 -0.051 0.000 0.984 37 Q CA 1.539 57.332 55.803 -0.016 0.000 0.869 37 Q CB -0.008 28.712 28.738 -0.029 0.000 0.906 37 Q HN 0.565 nan 8.270 nan 0.000 0.426 38 K N -0.766 119.568 120.400 -0.109 0.000 2.063 38 K HA -0.175 4.145 4.320 0.001 0.000 0.208 38 K C 0.414 176.749 176.600 -0.442 0.000 1.048 38 K CA 1.420 57.509 56.287 -0.331 0.000 0.928 38 K CB 0.038 32.245 32.500 -0.488 0.000 0.713 38 K HN 0.208 nan 8.250 nan 0.000 0.442 39 Y N -0.161 120.183 120.300 0.073 0.000 2.716 39 Y HA 0.151 4.702 4.550 0.001 0.000 0.260 39 Y C 1.262 177.187 175.900 0.042 0.000 1.141 39 Y CA -0.427 57.703 58.100 0.050 0.000 1.168 39 Y CB 0.532 39.022 38.460 0.051 0.000 1.189 39 Y HN 0.082 nan 8.280 nan 0.000 0.549 40 S N -1.262 114.505 115.700 0.110 0.000 2.507 40 S HA -0.165 4.305 4.470 0.001 0.000 0.235 40 S C 1.367 176.010 174.600 0.071 0.000 0.988 40 S CA 1.247 59.496 58.200 0.081 0.000 0.944 40 S CB -0.182 63.045 63.200 0.044 0.000 0.762 40 S HN 0.581 nan 8.310 nan 0.000 0.526 41 D N 0.765 121.213 120.400 0.081 0.000 2.347 41 D HA 0.034 4.675 4.640 0.001 0.000 0.213 41 D C 0.397 176.739 176.300 0.071 0.000 0.985 41 D CA 0.138 54.177 54.000 0.066 0.000 0.879 41 D CB -0.268 40.569 40.800 0.061 0.000 0.919 41 D HN 0.385 nan 8.370 nan 0.000 0.526 42 E N 1.408 121.667 120.200 0.097 0.000 2.223 42 E HA 0.091 4.441 4.350 0.001 0.000 0.282 42 E C -0.211 176.413 176.600 0.039 0.000 1.046 42 E CA -0.341 56.102 56.400 0.071 0.000 0.857 42 E CB 0.653 30.407 29.700 0.091 0.000 1.055 42 E HN -0.066 nan 8.360 nan 0.000 0.409 43 E N 3.301 123.512 120.200 0.019 0.000 2.373 43 E HA 0.086 4.437 4.350 0.001 0.000 0.263 43 E C -0.076 176.517 176.600 -0.012 0.000 1.073 43 E CA -0.109 56.294 56.400 0.005 0.000 0.894 43 E CB 0.516 30.216 29.700 0.001 0.000 1.008 43 E HN 0.514 nan 8.360 nan 0.000 0.420 44 N N 0.977 119.667 118.700 -0.016 0.000 2.708 44 N HA -0.236 4.505 4.740 0.001 0.000 0.249 44 N C 0.782 176.258 175.510 -0.056 0.000 1.097 44 N CA 0.368 53.398 53.050 -0.034 0.000 0.710 44 N CB -1.260 37.202 38.487 -0.042 0.000 1.032 44 N HN 0.356 nan 8.380 nan 0.000 0.551 45 L N 1.063 122.265 121.223 -0.035 0.000 2.042 45 L HA -0.014 4.327 4.340 0.001 0.000 0.210 45 L C -0.614 176.216 176.870 -0.066 0.000 1.076 45 L CA 2.173 56.983 54.840 -0.049 0.000 0.749 45 L CB -1.060 41.008 42.059 0.014 0.000 0.893 45 L HN 0.100 nan 8.230 nan 0.000 0.432 46 P HA -0.174 nan 4.420 nan 0.000 0.216 46 P C 1.280 178.536 177.300 -0.073 0.000 1.153 46 P CA 1.476 64.559 63.100 -0.029 0.000 0.858 46 P CB 0.083 31.777 31.700 -0.010 0.000 0.789 47 E N -0.402 119.743 120.200 -0.092 0.000 2.072 47 E HA -0.125 4.225 4.350 0.001 0.000 0.191 47 E C 1.901 178.368 176.600 -0.222 0.000 0.985 47 E CA 1.163 57.493 56.400 -0.116 0.000 0.801 47 E CB -0.540 29.104 29.700 -0.092 0.000 0.750 47 E HN 0.237 nan 8.360 nan 0.000 0.452 48 K N 0.185 120.395 120.400 -0.315 0.000 2.026 48 K HA -0.100 4.220 4.320 0.001 0.000 0.208 48 K C 2.106 178.075 176.600 -1.050 0.000 1.048 48 K CA 1.097 56.978 56.287 -0.677 0.000 0.929 48 K CB -0.209 31.944 32.500 -0.579 0.000 0.713 48 K HN 0.089 nan 8.250 nan 0.000 0.439 49 L N 0.510 121.409 121.223 -0.540 0.000 2.027 49 L HA -0.180 4.160 4.340 0.001 0.000 0.206 49 L C 2.436 179.263 176.870 -0.071 0.000 1.074 49 L CA 1.276 55.966 54.840 -0.250 0.000 0.745 49 L CB -0.836 41.228 42.059 0.009 0.000 0.898 49 L HN 0.232 nan 8.230 nan 0.000 0.433 50 T N 0.168 114.677 114.554 -0.075 0.000 2.665 50 T HA -0.271 4.079 4.350 0.001 0.000 0.268 50 T C 1.971 176.674 174.700 0.006 0.000 1.035 50 T CA 1.640 63.733 62.100 -0.012 0.000 1.151 50 T CB -0.306 68.546 68.868 -0.027 0.000 0.862 50 T HN 0.480 nan 8.240 nan 0.000 0.438 51 A N 0.900 123.665 122.820 -0.091 0.000 1.930 51 A HA 0.022 4.342 4.320 0.001 0.000 0.217 51 A C 1.931 179.651 177.584 0.226 0.000 1.175 51 A CA 1.223 53.260 52.037 0.001 0.000 0.627 51 A CB -0.799 18.154 19.000 -0.078 0.000 0.815 51 A HN 0.442 nan 8.150 nan 0.000 0.443 52 F N 0.432 120.518 119.950 0.227 0.000 2.146 52 F HA -0.073 4.454 4.527 0.001 0.000 0.298 52 F C 2.180 178.306 175.800 0.542 0.000 1.096 52 F CA 1.085 59.339 58.000 0.423 0.000 1.275 52 F CB -0.922 38.256 39.000 0.296 0.000 1.008 52 F HN 0.280 nan 8.300 nan 0.000 0.480 53 K N 0.861 121.606 120.400 0.575 0.000 2.009 53 K HA -0.234 4.086 4.320 0.001 0.000 0.210 53 K C 1.903 178.621 176.600 0.195 0.000 1.049 53 K CA 2.072 58.512 56.287 0.256 0.000 0.929 53 K CB -0.273 32.279 32.500 0.087 0.000 0.714 53 K HN 0.287 nan 8.250 nan 0.000 0.440 54 E N 0.441 120.749 120.200 0.181 0.000 2.038 54 E HA -0.193 4.157 4.350 0.001 0.000 0.195 54 E C 2.209 178.917 176.600 0.179 0.000 1.000 54 E CA 1.088 57.570 56.400 0.137 0.000 0.803 54 E CB 0.012 29.773 29.700 0.101 0.000 0.750 54 E HN 0.177 nan 8.360 nan 0.000 0.448 55 K N 0.447 121.011 120.400 0.273 0.000 2.020 55 K HA -0.215 4.106 4.320 0.001 0.000 0.212 55 K C 2.132 178.902 176.600 0.282 0.000 1.050 55 K CA 1.427 57.903 56.287 0.314 0.000 0.929 55 K CB -0.619 32.198 32.500 0.528 0.000 0.714 55 K HN 0.213 nan 8.250 nan 0.000 0.443 56 Y N 0.984 121.303 120.300 0.032 0.000 2.165 56 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 56 Y C 2.261 178.191 175.900 0.052 0.000 1.155 56 Y CA 1.801 59.786 58.100 -0.191 0.000 1.164 56 Y CB -0.185 38.136 38.460 -0.231 0.000 0.978 56 Y HN 0.045 nan 8.280 nan 0.000 0.513 57 M N -0.192 119.506 119.600 0.165 0.000 2.539 57 M HA -0.188 4.293 4.480 0.001 0.000 0.261 57 M C 1.454 177.775 176.300 0.033 0.000 1.069 57 M CA 1.431 56.775 55.300 0.073 0.000 1.081 57 M CB -0.155 32.481 32.600 0.060 0.000 1.412 57 M HN 0.329 nan 8.290 nan 0.000 0.482 58 E N -0.320 119.903 120.200 0.039 0.000 2.285 58 E HA -0.002 4.349 4.350 0.001 0.000 0.194 58 E C -0.044 176.486 176.600 -0.117 0.000 0.997 58 E CA 0.118 56.488 56.400 -0.050 0.000 0.845 58 E CB 0.159 29.803 29.700 -0.094 0.000 0.782 58 E HN 0.300 nan 8.360 nan 0.000 0.491 59 F N 2.077 121.911 119.950 -0.193 0.000 2.459 59 F HA 0.017 4.544 4.527 0.001 0.000 0.346 59 F C 0.832 176.525 175.800 -0.177 0.000 1.128 59 F CA -0.210 57.661 58.000 -0.215 0.000 1.268 59 F CB 0.509 39.283 39.000 -0.376 0.000 1.161 59 F HN -0.200 nan 8.300 nan 0.000 0.583 60 D N 4.421 124.853 120.400 0.052 0.000 2.352 60 D HA 0.230 4.871 4.640 0.001 0.000 0.245 60 D C 0.051 176.358 176.300 0.012 0.000 1.224 60 D CA 0.115 54.124 54.000 0.015 0.000 0.879 60 D CB 0.626 41.429 40.800 0.006 0.000 1.057 60 D HN 0.252 nan 8.370 nan 0.000 0.491 61 L N 2.268 123.477 121.223 -0.024 0.000 2.439 61 L HA 0.201 4.542 4.340 0.001 0.000 0.259 61 L C 1.229 178.090 176.870 -0.016 0.000 1.129 61 L CA -1.036 53.773 54.840 -0.053 0.000 0.803 61 L CB 0.452 42.467 42.059 -0.073 0.000 1.161 61 L HN 0.329 nan 8.230 nan 0.000 0.462 62 N N 0.436 119.130 118.700 -0.010 0.000 2.327 62 N HA -0.041 4.700 4.740 0.001 0.000 0.257 62 N C 0.355 175.872 175.510 0.012 0.000 1.281 62 N CA -0.422 52.632 53.050 0.006 0.000 0.942 62 N CB -0.084 38.409 38.487 0.010 0.000 1.199 62 N HN 0.598 nan 8.380 nan 0.000 0.532 63 N N -1.237 117.472 118.700 0.015 0.000 2.573 63 N HA -0.144 4.597 4.740 0.001 0.000 0.187 63 N C -0.067 175.456 175.510 0.022 0.000 1.107 63 N CA 0.885 53.945 53.050 0.016 0.000 0.918 63 N CB -0.373 38.122 38.487 0.014 0.000 0.966 63 N HN 0.755 nan 8.380 nan 0.000 0.448 64 E N -0.659 119.557 120.200 0.027 0.000 2.465 64 E HA 0.202 4.553 4.350 0.001 0.000 0.195 64 E C 0.453 177.086 176.600 0.054 0.000 1.028 64 E CA 0.027 56.449 56.400 0.036 0.000 0.899 64 E CB -0.073 29.649 29.700 0.036 0.000 1.032 64 E HN 0.433 nan 8.360 nan 0.000 0.468 65 G N 2.155 110.987 108.800 0.053 0.000 2.179 65 G HA2 -0.307 3.653 3.960 0.001 0.000 0.257 65 G HA3 -0.307 3.653 3.960 0.001 0.000 0.257 65 G C -0.136 174.850 174.900 0.144 0.000 1.010 65 G CA 0.484 45.636 45.100 0.087 0.000 0.736 65 G HN 0.337 nan 8.290 nan 0.000 0.513 66 E N -1.196 119.055 120.200 0.085 0.000 2.249 66 E HA 0.642 4.992 4.350 0.001 0.000 0.263 66 E C 0.050 176.624 176.600 -0.045 0.000 0.950 66 E CA -1.192 55.264 56.400 0.093 0.000 0.827 66 E CB 1.557 31.308 29.700 0.086 0.000 1.220 66 E HN 0.220 nan 8.360 nan 0.000 0.411 67 I N 2.843 123.349 120.570 -0.107 0.000 2.352 67 I HA 0.072 4.243 4.170 0.001 0.000 0.290 67 I C 0.015 176.091 176.117 -0.068 0.000 1.036 67 I CA -0.072 61.107 61.300 -0.202 0.000 1.336 67 I CB 0.230 37.979 38.000 -0.419 0.000 1.407 67 I HN 0.484 nan 8.210 nan 0.000 0.497 68 D N 5.525 125.907 120.400 -0.030 0.000 2.650 68 D HA 0.183 4.824 4.640 0.001 0.000 0.255 68 D C 0.742 177.053 176.300 0.017 0.000 1.135 68 D CA -0.676 53.324 54.000 0.001 0.000 1.099 68 D CB 0.709 41.515 40.800 0.011 0.000 1.273 68 D HN 0.138 nan 8.370 nan 0.000 0.628 69 L N -0.210 121.027 121.223 0.023 0.000 2.042 69 L HA -0.050 4.291 4.340 0.001 0.000 0.210 69 L C 2.618 179.517 176.870 0.048 0.000 1.076 69 L CA 1.716 56.575 54.840 0.031 0.000 0.749 69 L CB -0.918 41.162 42.059 0.036 0.000 0.893 69 L HN 0.637 nan 8.230 nan 0.000 0.432 70 M N -1.522 118.105 119.600 0.046 0.000 2.108 70 M HA -0.262 4.218 4.480 0.001 0.000 0.261 70 M C 2.272 178.605 176.300 0.055 0.000 1.066 70 M CA 2.083 57.410 55.300 0.045 0.000 1.107 70 M CB -0.048 32.572 32.600 0.034 0.000 1.356 70 M HN 0.227 nan 8.290 nan 0.000 0.406 71 S N 0.724 116.463 115.700 0.065 0.000 2.368 71 S HA -0.142 4.328 4.470 0.001 0.000 0.225 71 S C 1.659 176.377 174.600 0.198 0.000 1.030 71 S CA 1.301 59.577 58.200 0.126 0.000 0.999 71 S CB -0.518 62.750 63.200 0.114 0.000 0.844 71 S HN 0.437 nan 8.310 nan 0.000 0.459 72 L N 2.190 123.509 121.223 0.161 0.000 2.056 72 L HA -0.007 4.333 4.340 0.001 0.000 0.207 72 L C 2.276 179.208 176.870 0.104 0.000 1.078 72 L CA 1.769 56.716 54.840 0.178 0.000 0.749 72 L CB -0.685 41.442 42.059 0.113 0.000 0.901 72 L HN 0.202 nan 8.230 nan 0.000 0.433 73 K N -0.611 119.831 120.400 0.069 0.000 2.032 73 K HA -0.214 4.107 4.320 0.001 0.000 0.209 73 K C 2.235 178.851 176.600 0.026 0.000 1.048 73 K CA 1.624 57.939 56.287 0.046 0.000 0.927 73 K CB -0.121 32.407 32.500 0.046 0.000 0.712 73 K HN 0.279 nan 8.250 nan 0.000 0.441 74 R N -0.153 120.360 120.500 0.021 0.000 2.096 74 R HA -0.127 4.213 4.340 0.001 0.000 0.235 74 R C 2.393 178.664 176.300 -0.048 0.000 1.127 74 R CA 1.577 57.672 56.100 -0.009 0.000 0.968 74 R CB -0.295 30.000 30.300 -0.009 0.000 0.861 74 R HN 0.262 nan 8.270 nan 0.000 0.440 75 M N 0.271 119.828 119.600 -0.070 0.000 2.099 75 M HA -0.073 4.407 4.480 0.001 0.000 0.262 75 M C 1.926 178.171 176.300 -0.092 0.000 1.067 75 M CA 1.661 56.853 55.300 -0.179 0.000 1.124 75 M CB -0.077 32.306 32.600 -0.362 0.000 1.353 75 M HN -0.021 nan 8.290 nan 0.000 0.410 76 M N 0.046 119.633 119.600 -0.021 0.000 2.108 76 M HA -0.217 4.263 4.480 0.001 0.000 0.261 76 M C 2.153 178.446 176.300 -0.012 0.000 1.066 76 M CA 1.966 57.265 55.300 -0.002 0.000 1.107 76 M CB -1.746 30.868 32.600 0.022 0.000 1.356 76 M HN 0.533 nan 8.290 nan 0.000 0.406 77 E N 0.571 120.762 120.200 -0.015 0.000 2.047 77 E HA -0.228 4.122 4.350 0.001 0.000 0.191 77 E C 2.126 178.711 176.600 -0.025 0.000 0.987 77 E CA 1.267 57.659 56.400 -0.014 0.000 0.799 77 E CB -0.091 29.602 29.700 -0.010 0.000 0.752 77 E HN 0.451 nan 8.360 nan 0.000 0.449 78 K N 0.537 120.910 120.400 -0.044 0.000 2.074 78 K HA -0.156 4.165 4.320 0.001 0.000 0.209 78 K C 2.137 178.711 176.600 -0.044 0.000 1.048 78 K CA 1.462 57.717 56.287 -0.054 0.000 0.926 78 K CB -0.146 32.300 32.500 -0.090 0.000 0.713 78 K HN 0.245 nan 8.250 nan 0.000 0.444 79 L N -0.126 121.071 121.223 -0.043 0.000 2.599 79 L HA 0.093 4.433 4.340 0.001 0.000 0.230 79 L C 1.049 177.915 176.870 -0.007 0.000 1.141 79 L CA 0.444 55.270 54.840 -0.023 0.000 0.877 79 L CB -0.111 41.937 42.059 -0.018 0.000 1.009 79 L HN 0.524 nan 8.230 nan 0.000 0.447 80 G N 0.859 109.654 108.800 -0.008 0.000 2.221 80 G HA2 -0.246 3.715 3.960 0.001 0.000 0.265 80 G HA3 -0.246 3.715 3.960 0.001 0.000 0.265 80 G C 0.006 174.908 174.900 0.003 0.000 1.041 80 G CA 0.161 45.260 45.100 -0.002 0.000 0.807 80 G HN 0.156 nan 8.290 nan 0.000 0.502 81 V N 1.469 121.385 119.914 0.004 0.000 2.311 81 V HA 0.392 4.512 4.120 0.001 0.000 0.275 81 V C -1.645 174.453 176.094 0.007 0.000 1.022 81 V CA -1.719 60.585 62.300 0.007 0.000 0.830 81 V CB 1.576 33.406 31.823 0.012 0.000 1.012 81 V HN 0.183 nan 8.190 nan 0.000 0.452 82 P HA 0.295 nan 4.420 nan 0.000 0.271 82 P C -0.633 176.673 177.300 0.010 0.000 1.220 82 P CA -0.105 63.001 63.100 0.009 0.000 0.768 82 P CB 0.473 32.177 31.700 0.007 0.000 0.848 83 K N 1.572 121.981 120.400 0.016 0.000 2.535 83 K HA 0.325 4.645 4.320 0.001 0.000 0.250 83 K C 0.165 176.780 176.600 0.026 0.000 0.948 83 K CA -0.470 55.827 56.287 0.016 0.000 0.796 83 K CB 1.963 34.472 32.500 0.015 0.000 1.216 83 K HN 0.465 nan 8.250 nan 0.000 0.432 84 T N -1.721 112.850 114.554 0.029 0.000 2.726 84 T HA 0.003 4.354 4.350 0.001 0.000 0.294 84 T C 1.478 176.221 174.700 0.071 0.000 1.013 84 T CA 0.198 62.331 62.100 0.055 0.000 0.996 84 T CB 0.593 69.494 68.868 0.054 0.000 1.016 84 T HN 0.720 nan 8.240 nan 0.000 0.529 85 H N 0.297 119.373 119.070 0.009 0.000 2.289 85 H HA -0.089 4.467 4.556 0.000 0.000 0.296 85 H C 1.856 177.191 175.328 0.011 0.000 1.091 85 H CA 2.261 58.315 56.048 0.011 0.000 1.274 85 H CB -0.416 29.351 29.762 0.009 0.000 1.364 85 H HN 0.416 nan 8.280 nan 0.000 0.490 86 L N 0.930 122.137 121.223 -0.027 0.000 2.093 86 L HA -0.078 4.262 4.340 0.001 0.000 0.208 86 L C 2.059 178.879 176.870 -0.084 0.000 1.085 86 L CA 1.792 56.585 54.840 -0.078 0.000 0.755 86 L CB -0.709 41.371 42.059 0.036 0.000 0.904 86 L HN 0.427 nan 8.230 nan 0.000 0.435 87 E N -0.967 119.209 120.200 -0.040 0.000 2.085 87 E HA -0.266 4.084 4.350 0.001 0.000 0.194 87 E C 2.163 178.734 176.600 -0.048 0.000 0.994 87 E CA 1.810 58.191 56.400 -0.033 0.000 0.801 87 E CB -0.216 29.478 29.700 -0.011 0.000 0.743 87 E HN 0.541 nan 8.360 nan 0.000 0.453 88 M N 0.397 119.957 119.600 -0.067 0.000 2.132 88 M HA -0.139 4.341 4.480 0.001 0.000 0.263 88 M C 2.317 178.560 176.300 -0.094 0.000 1.065 88 M CA 1.144 56.407 55.300 -0.061 0.000 1.122 88 M CB -0.208 32.364 32.600 -0.047 0.000 1.365 88 M HN -0.036 nan 8.290 nan 0.000 0.411 89 K N 0.916 121.204 120.400 -0.187 0.000 2.034 89 K HA -0.218 4.102 4.320 0.001 0.000 0.214 89 K C 1.904 178.453 176.600 -0.085 0.000 1.051 89 K CA 1.795 57.981 56.287 -0.168 0.000 0.931 89 K CB -0.157 32.194 32.500 -0.248 0.000 0.715 89 K HN 0.327 nan 8.250 nan 0.000 0.446 90 K N 0.099 120.456 120.400 -0.071 0.000 2.147 90 K HA -0.112 4.208 4.320 0.001 0.000 0.205 90 K C 2.173 178.755 176.600 -0.030 0.000 1.049 90 K CA 1.514 57.776 56.287 -0.041 0.000 0.936 90 K CB -0.111 32.369 32.500 -0.033 0.000 0.722 90 K HN 0.176 nan 8.250 nan 0.000 0.446 91 M N 0.316 119.900 119.600 -0.027 0.000 2.159 91 M HA -0.161 4.320 4.480 0.001 0.000 0.263 91 M C 2.096 178.391 176.300 -0.007 0.000 1.063 91 M CA 1.565 56.858 55.300 -0.011 0.000 1.110 91 M CB -0.243 32.361 32.600 0.007 0.000 1.374 91 M HN 0.117 nan 8.290 nan 0.000 0.411 92 I N -0.483 120.079 120.570 -0.013 0.000 2.233 92 I HA -0.222 3.948 4.170 0.001 0.000 0.243 92 I C 2.599 178.710 176.117 -0.010 0.000 1.093 92 I CA 1.450 62.745 61.300 -0.007 0.000 1.380 92 I CB -0.335 37.658 38.000 -0.011 0.000 1.067 92 I HN 0.327 nan 8.210 nan 0.000 0.413 93 S N -0.228 115.462 115.700 -0.017 0.000 2.481 93 S HA -0.179 4.291 4.470 0.001 0.000 0.231 93 S C 1.793 176.385 174.600 -0.013 0.000 0.996 93 S CA 0.941 59.134 58.200 -0.013 0.000 0.942 93 S CB -0.361 62.830 63.200 -0.015 0.000 0.768 93 S HN 0.487 nan 8.310 nan 0.000 0.520 94 E N 0.733 120.924 120.200 -0.016 0.000 2.150 94 E HA -0.070 4.280 4.350 0.001 0.000 0.193 94 E C 1.560 178.148 176.600 -0.020 0.000 0.985 94 E CA 1.127 57.517 56.400 -0.018 0.000 0.814 94 E CB -0.002 29.685 29.700 -0.021 0.000 0.752 94 E HN 0.490 nan 8.360 nan 0.000 0.466 95 V N 0.357 120.261 119.914 -0.017 0.000 2.649 95 V HA -0.114 4.006 4.120 0.001 0.000 0.248 95 V C 2.283 178.370 176.094 -0.012 0.000 1.054 95 V CA 1.867 64.155 62.300 -0.021 0.000 1.073 95 V CB 0.148 31.962 31.823 -0.016 0.000 0.699 95 V HN 0.479 nan 8.190 nan 0.000 0.463 96 T N -3.094 111.457 114.554 -0.005 0.000 3.054 96 T HA 0.320 4.670 4.350 0.001 0.000 0.255 96 T C 1.513 176.212 174.700 -0.001 0.000 1.035 96 T CA 0.678 62.779 62.100 0.001 0.000 0.941 96 T CB 0.634 69.506 68.868 0.006 0.000 1.026 96 T HN 0.820 nan 8.240 nan 0.000 0.533 97 G N 1.019 109.816 108.800 -0.005 0.000 2.179 97 G HA2 0.072 4.032 3.960 0.001 0.000 0.257 97 G HA3 0.072 4.032 3.960 0.001 0.000 0.257 97 G C 1.126 176.024 174.900 -0.003 0.000 1.010 97 G CA 0.444 45.541 45.100 -0.005 0.000 0.736 97 G HN 1.823 nan 8.290 nan 0.000 0.513 98 G N -2.625 106.173 108.800 -0.003 0.000 2.157 98 G HA2 -0.045 3.916 3.960 0.001 0.000 0.248 98 G HA3 -0.045 3.916 3.960 0.001 0.000 0.248 98 G C 1.450 176.351 174.900 0.002 0.000 0.979 98 G CA 1.588 46.687 45.100 -0.002 0.000 0.650 98 G HN 2.228 nan 8.290 nan 0.000 0.529 99 V N -2.577 117.339 119.914 0.003 0.000 3.647 99 V HA 0.718 4.839 4.120 0.001 0.000 0.279 99 V C 0.651 176.750 176.094 0.009 0.000 1.314 99 V CA 1.112 63.416 62.300 0.006 0.000 1.125 99 V CB 0.749 32.575 31.823 0.006 0.000 0.907 99 V HN 1.208 nan 8.190 nan 0.000 0.434 100 S N -0.431 115.274 115.700 0.009 0.000 2.537 100 S HA 0.447 4.917 4.470 0.001 0.000 0.270 100 S C -0.435 174.171 174.600 0.010 0.000 1.142 100 S CA -0.357 57.851 58.200 0.012 0.000 0.870 100 S CB 2.037 65.248 63.200 0.017 0.000 1.112 100 S HN 0.384 nan 8.310 nan 0.000 0.466 101 D N 1.894 122.301 120.400 0.012 0.000 2.349 101 D HA 0.142 4.783 4.640 0.001 0.000 0.214 101 D C 0.582 176.888 176.300 0.010 0.000 1.063 101 D CA 0.524 54.530 54.000 0.009 0.000 0.847 101 D CB 0.593 41.400 40.800 0.013 0.000 0.933 101 D HN 0.688 nan 8.370 nan 0.000 0.513 102 T N -2.049 112.514 114.554 0.015 0.000 2.901 102 T HA 0.652 5.003 4.350 0.001 0.000 0.293 102 T C -0.365 174.352 174.700 0.029 0.000 1.084 102 T CA -0.801 61.310 62.100 0.018 0.000 1.008 102 T CB 2.143 71.025 68.868 0.024 0.000 1.170 102 T HN -0.151 nan 8.240 nan 0.000 0.509 103 I N 2.856 123.447 120.570 0.035 0.000 2.362 103 I HA 0.371 4.542 4.170 0.001 0.000 0.289 103 I C 0.831 177.029 176.117 0.136 0.000 0.994 103 I CA -0.762 60.580 61.300 0.071 0.000 1.158 103 I CB 1.867 39.907 38.000 0.067 0.000 1.315 103 I HN 0.927 nan 8.210 nan 0.000 0.451 104 S N 4.964 120.741 115.700 0.128 0.000 2.645 104 S HA 0.124 4.595 4.470 0.001 0.000 0.266 104 S C 1.020 175.683 174.600 0.104 0.000 1.258 104 S CA -0.317 57.972 58.200 0.148 0.000 0.990 104 S CB 0.846 64.103 63.200 0.095 0.000 0.967 104 S HN 0.615 nan 8.310 nan 0.000 0.556 105 Y N 1.688 121.836 120.300 -0.253 0.000 2.114 105 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 105 Y C 2.559 178.402 175.900 -0.095 0.000 1.165 105 Y CA 2.001 59.733 58.100 -0.614 0.000 1.148 105 Y CB -0.431 37.596 38.460 -0.721 0.000 0.972 105 Y HN 0.708 nan 8.280 nan 0.000 0.504 106 R N -0.047 120.437 120.500 -0.027 0.000 2.083 106 R HA -0.189 4.152 4.340 0.001 0.000 0.237 106 R C 1.860 178.171 176.300 0.019 0.000 1.137 106 R CA 1.674 57.846 56.100 0.120 0.000 0.951 106 R CB -0.439 29.983 30.300 0.203 0.000 0.851 106 R HN 0.394 nan 8.270 nan 0.000 0.434 107 D N 0.083 120.494 120.400 0.018 0.000 2.123 107 D HA -0.195 4.445 4.640 0.001 0.000 0.196 107 D C 1.586 177.844 176.300 -0.069 0.000 0.992 107 D CA 1.065 55.063 54.000 -0.003 0.000 0.833 107 D CB -0.335 40.486 40.800 0.036 0.000 0.954 107 D HN 0.102 nan 8.370 nan 0.000 0.455 108 F N 1.461 121.277 119.950 -0.223 0.000 2.102 108 F HA -0.218 4.309 4.527 0.000 0.000 0.298 108 F C 2.260 177.777 175.800 -0.471 0.000 1.105 108 F CA 1.054 58.898 58.000 -0.261 0.000 1.239 108 F CB -0.295 38.629 39.000 -0.126 0.000 0.991 108 F HN -0.214 nan 8.300 nan 0.000 0.474 109 V N 0.793 120.380 119.914 -0.546 0.000 2.343 109 V HA -0.324 3.796 4.120 0.001 0.000 0.247 109 V C 2.233 177.863 176.094 -0.774 0.000 1.051 109 V CA 2.122 63.933 62.300 -0.814 0.000 1.036 109 V CB -0.825 30.425 31.823 -0.955 0.000 0.654 109 V HN 0.384 nan 8.190 nan 0.000 0.451 110 N N -0.336 118.067 118.700 -0.496 0.000 2.188 110 N HA -0.152 4.589 4.740 0.001 0.000 0.184 110 N C 1.809 177.158 175.510 -0.267 0.000 1.018 110 N CA 1.734 54.632 53.050 -0.253 0.000 0.858 110 N CB -0.326 38.141 38.487 -0.034 0.000 0.989 110 N HN 0.493 nan 8.380 nan 0.000 0.426 111 M N 0.115 119.519 119.600 -0.327 0.000 2.080 111 M HA -0.141 4.339 4.480 0.001 0.000 0.260 111 M C 1.635 177.676 176.300 -0.432 0.000 1.068 111 M CA 1.384 56.490 55.300 -0.323 0.000 1.109 111 M CB 0.018 32.418 32.600 -0.334 0.000 1.342 111 M HN -0.019 nan 8.290 nan 0.000 0.405 112 M N 0.201 119.366 119.600 -0.725 0.000 2.159 112 M HA -0.139 4.342 4.480 0.001 0.000 0.263 112 M C 2.042 178.009 176.300 -0.555 0.000 1.063 112 M CA 1.585 56.388 55.300 -0.828 0.000 1.110 112 M CB -1.220 30.357 32.600 -1.706 0.000 1.374 112 M HN 0.397 nan 8.290 nan 0.000 0.411 113 L N -1.333 119.566 121.223 -0.540 0.000 2.354 113 L HA 0.143 4.483 4.340 0.001 0.000 0.212 113 L C 1.482 178.258 176.870 -0.156 0.000 1.091 113 L CA -0.219 54.394 54.840 -0.377 0.000 0.828 113 L CB -0.666 40.911 42.059 -0.802 0.000 0.973 113 L HN 0.234 nan 8.230 nan 0.000 0.461 114 G N -0.468 108.261 108.800 -0.118 0.000 2.634 114 G HA2 0.105 4.065 3.960 0.001 0.000 0.255 114 G HA3 0.105 4.065 3.960 0.001 0.000 0.255 114 G C 0.571 175.452 174.900 -0.031 0.000 1.205 114 G CA -0.337 44.756 45.100 -0.011 0.000 0.884 114 G HN -0.051 nan 8.290 nan 0.000 0.549 115 K N -0.147 120.251 120.400 -0.005 0.000 2.356 115 K HA 0.072 4.393 4.320 0.001 0.000 0.195 115 K C 1.250 177.840 176.600 -0.016 0.000 1.037 115 K CA 0.027 56.310 56.287 -0.007 0.000 1.014 115 K CB 0.166 32.669 32.500 0.007 0.000 0.815 115 K HN 0.412 nan 8.250 nan 0.000 0.507 116 R N 1.972 122.459 120.500 -0.021 0.000 2.640 116 R HA 0.016 4.356 4.340 0.001 0.000 0.270 116 R C 0.553 176.831 176.300 -0.036 0.000 1.024 116 R CA 0.163 56.248 56.100 -0.026 0.000 1.085 116 R CB 0.296 30.580 30.300 -0.027 0.000 0.963 116 R HN 0.079 nan 8.270 nan 0.000 0.426 117 S N 1.158 116.841 115.700 -0.030 0.000 2.584 117 S HA 0.642 5.112 4.470 0.001 0.000 0.273 117 S C -0.337 174.239 174.600 -0.040 0.000 1.311 117 S CA -0.699 57.482 58.200 -0.033 0.000 1.034 117 S CB 1.873 65.057 63.200 -0.027 0.000 0.939 117 S HN 0.700 nan 8.310 nan 0.000 0.513 118 A N 2.619 125.412 122.820 -0.044 0.000 2.488 118 A HA 0.608 4.929 4.320 0.001 0.000 0.295 118 A C 0.520 178.082 177.584 -0.037 0.000 1.045 118 A CA -0.810 51.200 52.037 -0.044 0.000 0.703 118 A CB 1.069 20.032 19.000 -0.063 0.000 1.271 118 A HN 0.859 nan 8.150 nan 0.000 0.400 119 V N 2.201 122.097 119.914 -0.030 0.000 2.332 119 V HA -0.216 3.904 4.120 0.001 0.000 0.248 119 V C 2.421 178.515 176.094 -0.001 0.000 1.055 119 V CA 2.493 64.777 62.300 -0.026 0.000 1.038 119 V CB -0.781 31.028 31.823 -0.024 0.000 0.651 119 V HN 0.888 nan 8.190 nan 0.000 0.450 120 L N 0.538 121.771 121.223 0.016 0.000 2.079 120 L HA -0.192 4.148 4.340 0.001 0.000 0.210 120 L C 2.429 179.331 176.870 0.055 0.000 1.081 120 L CA 2.287 57.165 54.840 0.063 0.000 0.752 120 L CB -0.796 41.316 42.059 0.088 0.000 0.896 120 L HN 0.321 nan 8.230 nan 0.000 0.433 121 K N -0.736 119.655 120.400 -0.015 0.000 2.097 121 K HA -0.152 4.168 4.320 0.001 0.000 0.205 121 K C 2.059 178.691 176.600 0.053 0.000 1.050 121 K CA 1.525 57.783 56.287 -0.048 0.000 0.938 121 K CB -0.178 32.255 32.500 -0.111 0.000 0.718 121 K HN 0.426 nan 8.250 nan 0.000 0.442 122 L N 0.696 121.954 121.223 0.058 0.000 1.994 122 L HA -0.189 4.151 4.340 0.001 0.000 0.208 122 L C 2.463 179.442 176.870 0.182 0.000 1.071 122 L CA 1.049 55.954 54.840 0.108 0.000 0.745 122 L CB -0.593 41.395 42.059 -0.119 0.000 0.892 122 L HN 0.036 nan 8.230 nan 0.000 0.431 123 V N -0.239 119.732 119.914 0.095 0.000 2.282 123 V HA -0.340 3.780 4.120 0.001 0.000 0.249 123 V C 2.609 178.799 176.094 0.161 0.000 1.057 123 V CA 1.765 64.135 62.300 0.117 0.000 1.032 123 V CB -0.475 31.401 31.823 0.089 0.000 0.645 123 V HN 0.417 nan 8.190 nan 0.000 0.447 124 M N -1.795 117.908 119.600 0.172 0.000 2.374 124 M HA -0.090 4.390 4.480 0.001 0.000 0.264 124 M C 1.986 178.383 176.300 0.161 0.000 1.067 124 M CA 1.743 57.157 55.300 0.192 0.000 1.103 124 M CB -0.786 31.943 32.600 0.215 0.000 1.402 124 M HN 0.375 nan 8.290 nan 0.000 0.444 125 M N -1.947 117.762 119.600 0.182 0.000 2.557 125 M HA 0.021 4.501 4.480 0.001 0.000 0.262 125 M C 1.459 177.789 176.300 0.050 0.000 1.168 125 M CA 1.123 56.492 55.300 0.115 0.000 1.194 125 M CB 0.030 32.710 32.600 0.133 0.000 1.311 125 M HN 0.034 nan 8.290 nan 0.000 0.489 126 F N 0.975 120.939 119.950 0.022 0.000 2.789 126 F HA 0.074 4.601 4.527 0.001 0.000 0.300 126 F C 0.940 176.750 175.800 0.017 0.000 1.132 126 F CA 0.045 58.055 58.000 0.016 0.000 1.404 126 F CB 0.334 39.340 39.000 0.010 0.000 1.114 126 F HN 0.130 nan 8.300 nan 0.000 0.584 127 E N 0.000 120.303 120.200 0.172 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.461 56.400 0.101 0.000 0.976 127 E CB 0.000 29.756 29.700 0.092 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440