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 1ou8_1_B DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGVMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.578 174.600 -0.036 0.000 1.055 5 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 5 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 6 S N 0.978 116.664 115.700 -0.024 0.000 2.589 6 S HA 0.601 5.073 4.470 0.003 0.000 0.265 6 S C -2.579 172.010 174.600 -0.019 0.000 1.342 6 S CA -0.642 57.553 58.200 -0.009 0.000 1.005 6 S CB -0.914 62.317 63.200 0.052 0.000 0.909 6 S HN 0.669 nan 8.310 nan 0.000 0.555 7 P HA 0.256 nan 4.420 nan 0.000 0.268 7 P C 0.019 177.382 177.300 0.104 0.000 1.205 7 P CA -0.438 62.642 63.100 -0.033 0.000 0.771 7 P CB 0.415 32.024 31.700 -0.152 0.000 0.858 8 K N 1.851 122.304 120.400 0.088 0.000 2.365 8 K HA -0.032 4.290 4.320 0.003 0.000 0.197 8 K C 1.949 178.674 176.600 0.207 0.000 1.042 8 K CA 0.266 56.638 56.287 0.142 0.000 0.987 8 K CB 0.015 32.557 32.500 0.070 0.000 0.779 8 K HN 0.338 nan 8.250 nan 0.000 0.484 9 R N 1.627 122.193 120.500 0.110 0.000 2.133 9 R HA -0.178 4.163 4.340 0.003 0.000 0.245 9 R C -1.009 175.162 176.300 -0.215 0.000 1.137 9 R CA 2.017 58.037 56.100 -0.133 0.000 0.947 9 R CB -0.998 29.184 30.300 -0.197 0.000 0.865 9 R HN 0.067 nan 8.270 nan 0.000 0.437 10 P HA -0.132 nan 4.420 nan 0.000 0.216 10 P C 0.486 177.671 177.300 -0.192 0.000 1.150 10 P CA 1.382 64.351 63.100 -0.218 0.000 0.837 10 P CB -0.117 31.414 31.700 -0.281 0.000 0.786 11 Y N -0.849 119.441 120.300 -0.016 0.000 2.220 11 Y HA -0.074 4.478 4.550 0.003 0.000 0.291 11 Y C 2.324 178.286 175.900 0.104 0.000 1.129 11 Y CA 0.923 59.043 58.100 0.033 0.000 1.161 11 Y CB -1.370 37.109 38.460 0.032 0.000 0.997 11 Y HN -0.169 nan 8.280 nan 0.000 0.522 12 L N -0.673 120.733 121.223 0.305 0.000 2.093 12 L HA -0.200 4.142 4.340 0.003 0.000 0.208 12 L C 2.455 179.623 176.870 0.498 0.000 1.085 12 L CA 0.613 55.698 54.840 0.408 0.000 0.755 12 L CB -0.525 41.802 42.059 0.446 0.000 0.904 12 L HN 0.296 nan 8.230 nan 0.000 0.435 13 L N 0.463 121.886 121.223 0.334 0.000 2.017 13 L HA -0.215 4.127 4.340 0.003 0.000 0.208 13 L C 2.707 179.765 176.870 0.312 0.000 1.073 13 L CA 1.894 56.956 54.840 0.371 0.000 0.745 13 L CB -0.682 41.423 42.059 0.078 0.000 0.894 13 L HN 0.285 nan 8.230 nan 0.000 0.432 14 R N -0.411 120.189 120.500 0.167 0.000 2.081 14 R HA -0.121 4.220 4.340 0.003 0.000 0.235 14 R C 2.287 178.731 176.300 0.240 0.000 1.131 14 R CA 1.356 57.543 56.100 0.144 0.000 0.960 14 R CB -0.377 29.931 30.300 0.014 0.000 0.856 14 R HN 0.515 nan 8.270 nan 0.000 0.436 15 A N 0.381 123.345 122.820 0.240 0.000 1.877 15 A HA -0.191 4.130 4.320 0.003 0.000 0.216 15 A C 1.846 179.545 177.584 0.191 0.000 1.186 15 A CA 1.255 53.402 52.037 0.183 0.000 0.620 15 A CB -0.724 18.355 19.000 0.133 0.000 0.822 15 A HN 0.312 nan 8.150 nan 0.000 0.443 16 Y N -2.246 118.200 120.300 0.242 0.000 2.242 16 Y HA -0.175 4.376 4.550 0.003 0.000 0.291 16 Y C 2.288 178.381 175.900 0.321 0.000 1.137 16 Y CA 1.620 59.886 58.100 0.276 0.000 1.181 16 Y CB -0.592 37.991 38.460 0.205 0.000 0.989 16 Y HN 0.516 nan 8.280 nan 0.000 0.527 17 Y N 1.151 121.638 120.300 0.312 0.000 2.097 17 Y HA -0.294 4.258 4.550 0.003 0.000 0.282 17 Y C 2.020 178.012 175.900 0.153 0.000 1.152 17 Y CA 2.016 60.233 58.100 0.194 0.000 1.136 17 Y CB -0.371 38.155 38.460 0.110 0.000 0.975 17 Y HN 0.065 nan 8.280 nan 0.000 0.498 18 D N -0.765 119.811 120.400 0.293 0.000 2.117 18 D HA -0.227 4.414 4.640 0.003 0.000 0.197 18 D C 1.765 178.112 176.300 0.078 0.000 0.987 18 D CA 1.475 55.571 54.000 0.160 0.000 0.829 18 D CB -0.963 39.944 40.800 0.178 0.000 0.961 18 D HN 0.614 nan 8.370 nan 0.000 0.460 19 W N 1.596 122.881 121.300 -0.025 0.000 2.358 19 W HA -0.123 4.538 4.660 0.003 0.000 0.303 19 W C 1.983 178.495 176.519 -0.013 0.000 1.208 19 W CA 1.131 58.448 57.345 -0.047 0.000 1.274 19 W CB -0.425 28.970 29.460 -0.109 0.000 1.138 19 W HN -0.088 nan 8.180 nan 0.000 0.515 20 L N -0.377 120.886 121.223 0.067 0.000 1.994 20 L HA -0.272 4.070 4.340 0.003 0.000 0.208 20 L C 2.375 179.080 176.870 -0.274 0.000 1.071 20 L CA 1.564 56.358 54.840 -0.076 0.000 0.745 20 L CB -1.439 40.668 42.059 0.080 0.000 0.892 20 L HN -0.159 nan 8.230 nan 0.000 0.431 21 V N -0.236 119.490 119.914 -0.312 0.000 2.332 21 V HA -0.300 3.822 4.120 0.003 0.000 0.248 21 V C 1.990 177.910 176.094 -0.291 0.000 1.055 21 V CA 1.913 64.028 62.300 -0.309 0.000 1.038 21 V CB -0.588 31.043 31.823 -0.320 0.000 0.651 21 V HN 0.446 nan 8.190 nan 0.000 0.450 22 D N 0.010 120.237 120.400 -0.288 0.000 2.264 22 D HA -0.092 4.550 4.640 0.003 0.000 0.208 22 D C 1.607 177.662 176.300 -0.409 0.000 0.966 22 D CA 0.850 54.683 54.000 -0.279 0.000 0.864 22 D CB -0.310 40.366 40.800 -0.207 0.000 0.933 22 D HN 0.416 nan 8.370 nan 0.000 0.499 23 N N 0.073 118.394 118.700 -0.632 0.000 2.276 23 N HA 0.016 4.758 4.740 0.003 0.000 0.212 23 N C -0.304 174.616 175.510 -0.985 0.000 1.127 23 N CA 0.054 52.588 53.050 -0.859 0.000 0.834 23 N CB 0.688 38.435 38.487 -1.233 0.000 1.014 23 N HN -0.190 nan 8.380 nan 0.000 0.491 24 S N -0.017 115.313 115.700 -0.615 0.000 3.561 24 S HA -0.178 4.294 4.470 0.003 0.000 0.318 24 S C 0.031 174.393 174.600 -0.396 0.000 1.181 24 S CA 0.582 58.512 58.200 -0.449 0.000 0.916 24 S CB -1.873 61.098 63.200 -0.382 0.000 0.966 24 S HN 0.383 nan 8.310 nan 0.000 0.550 25 F N 0.728 120.526 119.950 -0.253 0.000 2.403 25 F HA 0.412 4.941 4.527 0.003 0.000 0.326 25 F C 1.136 176.810 175.800 -0.209 0.000 1.081 25 F CA -0.958 56.909 58.000 -0.222 0.000 1.041 25 F CB 1.105 39.962 39.000 -0.238 0.000 1.234 25 F HN -0.121 nan 8.300 nan 0.000 0.503 26 T N 3.365 117.936 114.554 0.028 0.000 2.738 26 T HA 0.254 4.606 4.350 0.003 0.000 0.298 26 T C -2.626 172.024 174.700 -0.084 0.000 0.962 26 T CA -1.530 60.538 62.100 -0.053 0.000 0.972 26 T CB 0.833 69.663 68.868 -0.062 0.000 0.928 26 T HN 0.107 nan 8.240 nan 0.000 0.474 27 P HA 0.209 nan 4.420 nan 0.000 0.271 27 P C -1.056 176.317 177.300 0.122 0.000 1.233 27 P CA -0.337 62.739 63.100 -0.039 0.000 0.764 27 P CB 0.174 31.788 31.700 -0.143 0.000 0.825 28 Y N 3.069 123.147 120.300 -0.370 0.000 2.335 28 Y HA 0.450 5.002 4.550 0.002 0.000 0.338 28 Y C 0.030 175.692 175.900 -0.395 0.000 0.977 28 Y CA -1.312 56.507 58.100 -0.469 0.000 1.114 28 Y CB 1.410 39.355 38.460 -0.858 0.000 1.182 28 Y HN 0.215 nan 8.280 nan 0.000 0.463 29 L N 4.594 125.766 121.223 -0.084 0.000 2.296 29 L HA 0.667 5.009 4.340 0.003 0.000 0.286 29 L C -1.097 175.799 176.870 0.044 0.000 1.023 29 L CA -0.549 54.295 54.840 0.007 0.000 0.812 29 L CB 1.141 43.220 42.059 0.034 0.000 1.223 29 L HN 0.342 nan 8.230 nan 0.000 0.421 30 V N 6.097 126.077 119.914 0.109 0.000 2.383 30 V HA 0.476 4.598 4.120 0.003 0.000 0.275 30 V C -0.143 176.007 176.094 0.094 0.000 1.036 30 V CA -0.509 61.868 62.300 0.128 0.000 0.889 30 V CB 1.419 33.343 31.823 0.168 0.000 0.985 30 V HN 0.554 nan 8.190 nan 0.000 0.459 31 V N 3.442 123.404 119.914 0.079 0.000 2.604 31 V HA 0.373 4.495 4.120 0.003 0.000 0.305 31 V C -0.323 175.805 176.094 0.056 0.000 1.043 31 V CA -0.718 61.615 62.300 0.055 0.000 0.888 31 V CB 2.212 34.072 31.823 0.061 0.000 0.995 31 V HN 0.913 nan 8.190 nan 0.000 0.429 32 D N 3.518 123.941 120.400 0.039 0.000 2.402 32 D HA 0.333 4.975 4.640 0.003 0.000 0.235 32 D C 0.972 177.332 176.300 0.101 0.000 1.226 32 D CA 0.108 54.152 54.000 0.073 0.000 0.918 32 D CB 1.521 42.373 40.800 0.087 0.000 1.043 32 D HN 0.624 nan 8.370 nan 0.000 0.506 33 A N 2.937 125.811 122.820 0.089 0.000 2.178 33 A HA -0.116 4.205 4.320 0.003 0.000 0.218 33 A C 1.922 179.563 177.584 0.095 0.000 1.157 33 A CA 1.641 53.730 52.037 0.087 0.000 0.689 33 A CB -0.538 18.503 19.000 0.069 0.000 0.787 33 A HN 0.615 nan 8.150 nan 0.000 0.465 34 T N -4.571 110.046 114.554 0.106 0.000 3.100 34 T HA 0.106 4.458 4.350 0.003 0.000 0.253 34 T C 0.509 175.275 174.700 0.110 0.000 1.118 34 T CA -0.230 61.923 62.100 0.088 0.000 1.058 34 T CB -0.514 68.395 68.868 0.068 0.000 0.953 34 T HN 0.296 nan 8.240 nan 0.000 0.515 35 Y N 1.827 122.143 120.300 0.026 0.000 2.497 35 Y HA 0.386 4.938 4.550 0.003 0.000 0.334 35 Y C 0.419 176.340 175.900 0.035 0.000 1.199 35 Y CA -1.716 56.401 58.100 0.028 0.000 1.425 35 Y CB 0.400 38.871 38.460 0.018 0.000 1.291 35 Y HN 0.167 nan 8.280 nan 0.000 0.562 36 L N 5.825 126.867 121.223 -0.302 0.000 2.559 36 L HA 0.253 4.595 4.340 0.003 0.000 0.274 36 L C 1.038 177.957 176.870 0.083 0.000 1.205 36 L CA 1.535 56.298 54.840 -0.129 0.000 0.907 36 L CB 0.070 41.992 42.059 -0.229 0.000 1.153 36 L HN 0.940 nan 8.230 nan 0.000 0.490 37 G N 2.917 111.776 108.800 0.098 0.000 2.195 37 G HA2 -0.209 3.753 3.960 0.003 0.000 0.246 37 G HA3 -0.209 3.753 3.960 0.003 0.000 0.246 37 G C 0.216 175.255 174.900 0.231 0.000 0.984 37 G CA -0.048 45.151 45.100 0.166 0.000 0.633 37 G HN 0.718 nan 8.290 nan 0.000 0.525 38 V N 1.780 121.812 119.914 0.197 0.000 2.585 38 V HA 0.387 4.509 4.120 0.003 0.000 0.296 38 V C 0.409 176.570 176.094 0.111 0.000 1.035 38 V CA 0.152 62.550 62.300 0.164 0.000 1.084 38 V CB 1.535 33.438 31.823 0.134 0.000 0.953 38 V HN 0.437 nan 8.190 nan 0.000 0.483 39 N N 4.365 123.129 118.700 0.106 0.000 2.573 39 N HA 0.526 5.268 4.740 0.003 0.000 0.262 39 N C -1.078 174.421 175.510 -0.018 0.000 1.029 39 N CA -0.173 52.899 53.050 0.035 0.000 0.882 39 N CB 1.808 40.312 38.487 0.028 0.000 1.204 39 N HN 0.568 nan 8.380 nan 0.000 0.519 40 V N 1.294 121.182 119.914 -0.044 0.000 3.159 40 V HA 0.745 4.867 4.120 0.003 0.000 0.308 40 V C -2.759 173.248 176.094 -0.145 0.000 1.190 40 V CA -2.212 60.026 62.300 -0.103 0.000 1.037 40 V CB 1.597 33.395 31.823 -0.042 0.000 1.060 40 V HN 0.279 nan 8.190 nan 0.000 0.437 41 P HA 0.199 nan 4.420 nan 0.000 0.264 41 P C 1.125 178.402 177.300 -0.038 0.000 1.229 41 P CA 0.281 63.234 63.100 -0.246 0.000 0.780 41 P CB 0.882 32.222 31.700 -0.601 0.000 0.808 42 V N 2.315 122.215 119.914 -0.023 0.000 2.568 42 V HA -0.267 3.855 4.120 0.003 0.000 0.253 42 V C 1.794 177.893 176.094 0.008 0.000 1.072 42 V CA 1.944 64.245 62.300 0.003 0.000 1.084 42 V CB -1.190 30.626 31.823 -0.011 0.000 0.676 42 V HN 0.499 nan 8.190 nan 0.000 0.469 43 E N -0.280 119.913 120.200 -0.011 0.000 2.265 43 E HA -0.206 4.146 4.350 0.003 0.000 0.196 43 E C 1.680 178.143 176.600 -0.229 0.000 0.996 43 E CA 1.406 57.727 56.400 -0.132 0.000 0.832 43 E CB -0.197 29.373 29.700 -0.216 0.000 0.756 43 E HN 0.826 nan 8.360 nan 0.000 0.491 44 Y N -0.411 119.865 120.300 -0.039 0.000 2.466 44 Y HA 0.153 4.705 4.550 0.003 0.000 0.272 44 Y C 0.332 176.244 175.900 0.020 0.000 1.169 44 Y CA -0.254 57.851 58.100 0.009 0.000 1.285 44 Y CB 0.674 39.157 38.460 0.039 0.000 1.078 44 Y HN -0.172 nan 8.280 nan 0.000 0.523 45 V N 1.970 121.948 119.914 0.107 0.000 2.530 45 V HA 0.142 4.263 4.120 0.003 0.000 0.282 45 V C -0.111 176.013 176.094 0.050 0.000 1.048 45 V CA -0.600 61.747 62.300 0.079 0.000 0.997 45 V CB 1.046 32.902 31.823 0.055 0.000 0.987 45 V HN 0.136 nan 8.190 nan 0.000 0.477 46 K N 3.273 123.707 120.400 0.057 0.000 2.507 46 K HA 0.358 4.680 4.320 0.003 0.000 0.252 46 K C -0.698 175.927 176.600 0.042 0.000 0.943 46 K CA -0.748 55.564 56.287 0.042 0.000 0.808 46 K CB 1.524 34.052 32.500 0.046 0.000 1.142 46 K HN 0.695 nan 8.250 nan 0.000 0.426 47 D N 2.004 122.423 120.400 0.032 0.000 2.723 47 D HA -0.185 4.457 4.640 0.003 0.000 0.236 47 D C 0.727 177.051 176.300 0.039 0.000 1.138 47 D CA 1.729 55.748 54.000 0.032 0.000 0.676 47 D CB -0.833 39.986 40.800 0.031 0.000 1.069 47 D HN 1.138 nan 8.370 nan 0.000 0.430 48 G N -0.356 108.468 108.800 0.041 0.000 2.168 48 G HA2 -0.344 3.618 3.960 0.003 0.000 0.263 48 G HA3 -0.344 3.618 3.960 0.003 0.000 0.263 48 G C 0.227 175.163 174.900 0.060 0.000 0.977 48 G CA 1.012 46.142 45.100 0.049 0.000 0.659 48 G HN 0.532 nan 8.290 nan 0.000 0.533 49 Q N -1.167 118.670 119.800 0.062 0.000 2.484 49 Q HA 0.822 5.164 4.340 0.003 0.000 0.285 49 Q C -0.797 175.252 176.000 0.081 0.000 1.097 49 Q CA -0.896 54.950 55.803 0.071 0.000 0.802 49 Q CB 2.919 31.699 28.738 0.071 0.000 1.444 49 Q HN 0.424 nan 8.270 nan 0.000 0.429 50 I N 0.364 120.987 120.570 0.088 0.000 2.752 50 I HA 0.429 4.601 4.170 0.003 0.000 0.295 50 I C -1.681 174.490 176.117 0.090 0.000 1.219 50 I CA -0.960 60.401 61.300 0.102 0.000 1.030 50 I CB 2.037 40.104 38.000 0.111 0.000 1.259 50 I HN 0.379 nan 8.210 nan 0.000 0.423 51 V N 7.554 127.512 119.914 0.072 0.000 2.435 51 V HA 0.517 4.638 4.120 0.003 0.000 0.290 51 V C -0.348 175.690 176.094 -0.093 0.000 1.030 51 V CA -0.458 61.846 62.300 0.007 0.000 0.881 51 V CB 1.548 33.387 31.823 0.026 0.000 0.983 51 V HN 0.470 nan 8.190 nan 0.000 0.445 52 L N 3.911 125.051 121.223 -0.139 0.000 2.362 52 L HA 0.545 4.887 4.340 0.003 0.000 0.275 52 L C -0.046 176.621 176.870 -0.338 0.000 0.998 52 L CA -0.607 54.144 54.840 -0.148 0.000 0.820 52 L CB 1.948 44.067 42.059 0.101 0.000 1.270 52 L HN 0.526 nan 8.230 nan 0.000 0.415 53 N N 3.556 122.022 118.700 -0.391 0.000 2.401 53 N HA 0.192 4.933 4.740 0.003 0.000 0.255 53 N C 0.053 175.452 175.510 -0.185 0.000 1.110 53 N CA 0.017 52.891 53.050 -0.293 0.000 0.949 53 N CB 0.937 39.304 38.487 -0.199 0.000 1.110 53 N HN 0.636 nan 8.380 nan 0.000 0.490 54 L N 1.846 122.997 121.223 -0.120 0.000 2.653 54 L HA 0.109 4.451 4.340 0.003 0.000 0.231 54 L C 0.987 177.878 176.870 0.036 0.000 1.153 54 L CA -0.256 54.486 54.840 -0.162 0.000 0.933 54 L CB -0.496 41.530 42.059 -0.055 0.000 1.175 54 L HN 0.461 nan 8.230 nan 0.000 0.473 55 S N -0.253 115.457 115.700 0.016 0.000 2.584 55 S HA 0.238 4.710 4.470 0.003 0.000 0.270 55 S C 1.460 176.078 174.600 0.030 0.000 1.346 55 S CA 0.022 58.237 58.200 0.024 0.000 1.018 55 S CB 1.795 64.995 63.200 -0.001 0.000 0.899 55 S HN 0.219 nan 8.310 nan 0.000 0.542 56 A N 1.940 124.787 122.820 0.046 0.000 1.972 56 A HA -0.044 4.278 4.320 0.003 0.000 0.219 56 A C 2.457 180.048 177.584 0.011 0.000 1.169 56 A CA 1.775 53.834 52.037 0.036 0.000 0.635 56 A CB -1.581 17.441 19.000 0.038 0.000 0.810 56 A HN 1.340 nan 8.150 nan 0.000 0.446 57 S N -0.280 115.421 115.700 0.001 0.000 2.402 57 S HA 0.154 4.626 4.470 0.003 0.000 0.229 57 S C 1.699 176.291 174.600 -0.012 0.000 1.021 57 S CA 1.078 59.274 58.200 -0.006 0.000 0.974 57 S CB -0.365 62.829 63.200 -0.009 0.000 0.800 57 S HN 0.918 nan 8.310 nan 0.000 0.484 58 A N 1.147 123.955 122.820 -0.020 0.000 2.308 58 A HA 0.463 4.785 4.320 0.003 0.000 0.217 58 A C 1.036 178.600 177.584 -0.033 0.000 1.216 58 A CA 0.428 52.440 52.037 -0.042 0.000 0.864 58 A CB -0.227 18.739 19.000 -0.057 0.000 0.902 58 A HN 0.697 nan 8.150 nan 0.000 0.499 59 T N -4.485 110.066 114.554 -0.005 0.000 2.838 59 T HA 0.678 5.030 4.350 0.003 0.000 0.292 59 T C -0.250 174.492 174.700 0.070 0.000 1.113 59 T CA -0.220 61.915 62.100 0.058 0.000 1.008 59 T CB 1.621 70.478 68.868 -0.019 0.000 1.259 59 T HN 0.784 nan 8.240 nan 0.000 0.520 60 G N 0.063 108.939 108.800 0.127 0.000 2.662 60 G HA2 0.532 4.494 3.960 0.003 0.000 0.302 60 G HA3 0.532 4.494 3.960 0.003 0.000 0.302 60 G C -0.300 174.671 174.900 0.119 0.000 1.389 60 G CA -0.923 44.233 45.100 0.093 0.000 0.998 60 G HN 0.922 nan 8.290 nan 0.000 0.502 61 N N -0.630 118.119 118.700 0.082 0.000 2.735 61 N HA -0.167 4.575 4.740 0.003 0.000 0.248 61 N C 0.214 175.788 175.510 0.108 0.000 1.083 61 N CA 0.407 53.506 53.050 0.083 0.000 0.703 61 N CB -0.668 37.869 38.487 0.083 0.000 1.005 61 N HN 0.582 nan 8.380 nan 0.000 0.550 62 L N 1.188 122.459 121.223 0.079 0.000 2.559 62 L HA -0.000 4.342 4.340 0.003 0.000 0.274 62 L C 0.454 177.322 176.870 -0.002 0.000 1.205 62 L CA 0.956 55.824 54.840 0.047 0.000 0.907 62 L CB 0.373 42.365 42.059 -0.112 0.000 1.153 62 L HN 0.099 nan 8.230 nan 0.000 0.490 63 Q N 6.148 125.972 119.800 0.039 0.000 2.325 63 Q HA 0.494 4.836 4.340 0.003 0.000 0.270 63 Q C -1.255 174.674 176.000 -0.118 0.000 1.020 63 Q CA -0.442 55.350 55.803 -0.019 0.000 0.785 63 Q CB 1.959 30.753 28.738 0.093 0.000 1.259 63 Q HN 0.630 nan 8.270 nan 0.000 0.452 64 L N 3.202 124.294 121.223 -0.219 0.000 2.387 64 L HA 0.366 4.708 4.340 0.003 0.000 0.259 64 L C 0.284 176.956 176.870 -0.330 0.000 1.050 64 L CA -0.465 54.209 54.840 -0.276 0.000 0.922 64 L CB 0.700 42.578 42.059 -0.300 0.000 1.280 64 L HN 0.669 nan 8.230 nan 0.000 0.449 65 T N -2.834 111.434 114.554 -0.477 0.000 2.910 65 T HA 0.302 4.654 4.350 0.003 0.000 0.279 65 T C 1.009 175.427 174.700 -0.471 0.000 0.989 65 T CA -0.689 61.087 62.100 -0.540 0.000 0.968 65 T CB 1.401 69.744 68.868 -0.874 0.000 1.135 65 T HN 0.249 nan 8.240 nan 0.000 0.562 66 N N 0.691 119.161 118.700 -0.383 0.000 2.188 66 N HA -0.038 4.704 4.740 0.003 0.000 0.184 66 N C 1.059 176.472 175.510 -0.162 0.000 1.018 66 N CA 1.160 54.050 53.050 -0.266 0.000 0.858 66 N CB -0.259 38.130 38.487 -0.164 0.000 0.989 66 N HN 0.617 nan 8.380 nan 0.000 0.426 67 D N -0.951 119.351 120.400 -0.162 0.000 2.389 67 D HA 0.113 4.755 4.640 0.003 0.000 0.206 67 D C 0.005 176.357 176.300 0.087 0.000 1.055 67 D CA 0.181 54.205 54.000 0.040 0.000 0.856 67 D CB 0.564 41.493 40.800 0.215 0.000 0.957 67 D HN 0.271 nan 8.370 nan 0.000 0.509 68 F N -1.159 118.714 119.950 -0.130 0.000 2.770 68 F HA 0.499 5.028 4.527 0.003 0.000 0.313 68 F C -1.933 173.728 175.800 -0.233 0.000 1.154 68 F CA -1.433 56.402 58.000 -0.275 0.000 0.923 68 F CB 0.855 39.583 39.000 -0.454 0.000 1.301 68 F HN -0.385 nan 8.300 nan 0.000 0.449 69 I N 1.992 122.561 120.570 -0.003 0.000 2.436 69 I HA 0.488 4.660 4.170 0.003 0.000 0.289 69 I C -1.090 175.154 176.117 0.211 0.000 1.010 69 I CA -0.525 60.810 61.300 0.060 0.000 1.098 69 I CB 2.004 40.031 38.000 0.044 0.000 1.266 69 I HN 0.744 nan 8.210 nan 0.000 0.434 70 Q N 7.397 127.402 119.800 0.342 0.000 2.331 70 Q HA 0.723 5.065 4.340 0.003 0.000 0.272 70 Q C -1.785 174.432 176.000 0.361 0.000 1.062 70 Q CA -0.597 55.379 55.803 0.289 0.000 0.806 70 Q CB 2.498 31.448 28.738 0.353 0.000 1.312 70 Q HN 0.586 nan 8.270 nan 0.000 0.431 71 F N -0.196 119.800 119.950 0.077 0.000 2.807 71 F HA 0.536 5.064 4.527 0.003 0.000 0.316 71 F C -1.738 174.096 175.800 0.056 0.000 1.162 71 F CA -1.267 56.763 58.000 0.050 0.000 0.910 71 F CB 0.954 39.966 39.000 0.019 0.000 1.314 71 F HN 0.327 nan 8.300 nan 0.000 0.454 72 N N 1.128 119.942 118.700 0.190 0.000 2.443 72 N HA 0.796 5.538 4.740 0.003 0.000 0.295 72 N C -1.095 174.540 175.510 0.208 0.000 1.076 72 N CA -0.311 52.793 53.050 0.090 0.000 0.919 72 N CB 2.006 40.540 38.487 0.079 0.000 1.176 72 N HN 1.031 nan 8.380 nan 0.000 0.487 73 A N 1.425 124.313 122.820 0.113 0.000 2.606 73 A HA 0.657 4.978 4.320 0.003 0.000 0.293 73 A C -0.798 176.709 177.584 -0.128 0.000 1.082 73 A CA -0.719 51.331 52.037 0.022 0.000 0.685 73 A CB 1.729 20.765 19.000 0.060 0.000 1.284 73 A HN 0.594 nan 8.150 nan 0.000 0.408 74 R N -0.386 119.911 120.500 -0.339 0.000 2.604 74 R HA 0.688 5.030 4.340 0.003 0.000 0.287 74 R C -1.855 174.041 176.300 -0.673 0.000 0.970 74 R CA -0.283 55.651 56.100 -0.278 0.000 0.946 74 R CB 1.351 31.576 30.300 -0.125 0.000 1.127 74 R HN 0.530 nan 8.270 nan 0.000 0.473 75 F N 1.456 121.358 119.950 -0.081 0.000 2.577 75 F HA 0.302 4.831 4.527 0.002 0.000 0.344 75 F C 0.037 175.849 175.800 0.020 0.000 1.145 75 F CA -1.004 56.929 58.000 -0.112 0.000 0.996 75 F CB 1.626 40.463 39.000 -0.272 0.000 1.248 75 F HN 0.473 nan 8.300 nan 0.000 0.447 76 K N 1.772 122.256 120.400 0.140 0.000 3.096 76 K HA -0.209 4.113 4.320 0.003 0.000 0.266 76 K C 1.051 177.703 176.600 0.087 0.000 1.043 76 K CA 0.693 57.056 56.287 0.126 0.000 0.758 76 K CB -1.442 31.163 32.500 0.176 0.000 1.260 76 K HN 1.236 nan 8.250 nan 0.000 0.481 77 G N -1.446 107.383 108.800 0.049 0.000 2.225 77 G HA2 -0.326 3.636 3.960 0.003 0.000 0.254 77 G HA3 -0.326 3.636 3.960 0.003 0.000 0.254 77 G C 0.179 175.110 174.900 0.051 0.000 0.988 77 G CA 0.129 45.251 45.100 0.036 0.000 0.625 77 G HN 0.268 nan 8.290 nan 0.000 0.527 78 V N 1.763 121.732 119.914 0.092 0.000 2.406 78 V HA 0.625 4.746 4.120 0.003 0.000 0.272 78 V C 0.909 177.085 176.094 0.137 0.000 1.043 78 V CA 0.273 62.636 62.300 0.105 0.000 0.915 78 V CB 1.472 33.367 31.823 0.119 0.000 0.988 78 V HN 0.474 nan 8.190 nan 0.000 0.466 79 S N 6.141 121.896 115.700 0.091 0.000 2.548 79 S HA 0.504 4.976 4.470 0.003 0.000 0.277 79 S C -0.203 174.462 174.600 0.108 0.000 1.315 79 S CA -0.554 57.702 58.200 0.095 0.000 1.050 79 S CB 0.181 63.411 63.200 0.051 0.000 0.918 79 S HN 0.655 nan 8.310 nan 0.000 0.497 80 R N 2.741 123.329 120.500 0.148 0.000 2.673 80 R HA 0.310 4.652 4.340 0.003 0.000 0.281 80 R C -1.059 175.254 176.300 0.022 0.000 0.991 80 R CA -0.660 55.484 56.100 0.073 0.000 0.896 80 R CB 1.827 32.146 30.300 0.032 0.000 1.201 80 R HN 0.812 nan 8.270 nan 0.000 0.457 81 E N 3.620 123.795 120.200 -0.041 0.000 2.146 81 E HA 0.317 4.669 4.350 0.003 0.000 0.282 81 E C -0.616 175.887 176.600 -0.162 0.000 0.989 81 E CA -0.416 55.927 56.400 -0.095 0.000 0.799 81 E CB 0.773 30.441 29.700 -0.053 0.000 1.088 81 E HN 0.337 nan 8.360 nan 0.000 0.397 82 L N 4.586 125.596 121.223 -0.354 0.000 2.322 82 L HA 0.436 4.778 4.340 0.003 0.000 0.279 82 L C -0.758 175.984 176.870 -0.212 0.000 1.036 82 L CA -1.134 53.486 54.840 -0.366 0.000 0.807 82 L CB 0.905 42.560 42.059 -0.673 0.000 1.226 82 L HN 0.636 nan 8.230 nan 0.000 0.433 83 Y N 3.368 123.560 120.300 -0.180 0.000 2.338 83 Y HA 0.586 5.137 4.550 0.003 0.000 0.333 83 Y C -0.837 175.055 175.900 -0.014 0.000 0.968 83 Y CA -0.616 57.431 58.100 -0.089 0.000 1.123 83 Y CB 1.335 39.721 38.460 -0.123 0.000 1.165 83 Y HN 0.385 nan 8.280 nan 0.000 0.452 84 I N 9.280 129.621 120.570 -0.381 0.000 2.420 84 I HA 0.369 4.541 4.170 0.003 0.000 0.282 84 I C -2.539 173.389 176.117 -0.315 0.000 1.019 84 I CA -2.245 58.925 61.300 -0.216 0.000 1.130 84 I CB 1.717 39.686 38.000 -0.051 0.000 1.262 84 I HN 0.470 nan 8.210 nan 0.000 0.454 85 P HA 0.071 nan 4.420 nan 0.000 0.268 85 P C 0.673 177.834 177.300 -0.231 0.000 1.205 85 P CA -0.296 62.749 63.100 -0.092 0.000 0.771 85 P CB 0.638 32.440 31.700 0.169 0.000 0.858 86 M N 3.701 123.171 119.600 -0.216 0.000 2.202 86 M HA -0.079 4.403 4.480 0.003 0.000 0.262 86 M C 1.848 177.664 176.300 -0.806 0.000 1.063 86 M CA 2.076 57.141 55.300 -0.393 0.000 1.097 86 M CB -1.505 30.946 32.600 -0.249 0.000 1.382 86 M HN 0.475 nan 8.290 nan 0.000 0.413 87 G N -1.173 107.064 108.800 -0.939 0.000 2.470 87 G HA2 -0.028 3.933 3.960 0.003 0.000 0.220 87 G HA3 -0.028 3.933 3.960 0.003 0.000 0.220 87 G C 1.387 175.443 174.900 -1.407 0.000 1.121 87 G CA 0.787 45.045 45.100 -1.404 0.000 0.766 87 G HN 0.652 nan 8.290 nan 0.000 0.553 88 A N -0.061 122.051 122.820 -1.180 0.000 2.178 88 A HA 0.681 5.003 4.320 0.003 0.000 0.211 88 A C 1.563 178.959 177.584 -0.315 0.000 1.157 88 A CA 0.821 52.443 52.037 -0.692 0.000 0.780 88 A CB -0.038 18.754 19.000 -0.346 0.000 0.828 88 A HN 0.647 nan 8.150 nan 0.000 0.476 89 A N 0.232 122.861 122.820 -0.318 0.000 2.350 89 A HA 0.570 4.892 4.320 0.003 0.000 0.293 89 A C 0.846 178.469 177.584 0.064 0.000 1.231 89 A CA -0.357 51.623 52.037 -0.096 0.000 0.883 89 A CB -0.137 18.786 19.000 -0.129 0.000 1.133 89 A HN 0.410 nan 8.150 nan 0.000 0.533 90 L N 1.567 122.876 121.223 0.143 0.000 2.298 90 L HA 0.406 4.747 4.340 0.003 0.000 0.209 90 L C 1.074 178.037 176.870 0.156 0.000 1.084 90 L CA 0.984 55.931 54.840 0.179 0.000 0.816 90 L CB -0.234 41.872 42.059 0.077 0.000 0.967 90 L HN 0.772 nan 8.230 nan 0.000 0.460 91 A N -0.182 122.682 122.820 0.073 0.000 2.586 91 A HA 0.670 4.992 4.320 0.003 0.000 0.291 91 A C -1.818 175.733 177.584 -0.054 0.000 1.062 91 A CA -0.364 51.525 52.037 -0.247 0.000 0.666 91 A CB 1.688 20.604 19.000 -0.140 0.000 1.281 91 A HN -0.010 nan 8.150 nan 0.000 0.421 92 I N 0.929 121.404 120.570 -0.159 0.000 2.607 92 I HA 0.779 4.951 4.170 0.003 0.000 0.290 92 I C -1.558 174.597 176.117 0.063 0.000 1.129 92 I CA -0.735 60.569 61.300 0.007 0.000 1.042 92 I CB 1.861 39.929 38.000 0.113 0.000 1.242 92 I HN 0.998 nan 8.210 nan 0.000 0.421 93 Y N 5.315 125.631 120.300 0.026 0.000 2.705 93 Y HA 0.850 5.401 4.550 0.002 0.000 0.332 93 Y C -1.057 174.829 175.900 -0.022 0.000 1.221 93 Y CA -1.261 56.838 58.100 -0.003 0.000 1.059 93 Y CB 0.765 39.190 38.460 -0.059 0.000 1.298 93 Y HN 0.577 nan 8.280 nan 0.000 0.459 94 A N 2.616 125.481 122.820 0.076 0.000 2.362 94 A HA 0.390 4.712 4.320 0.003 0.000 0.276 94 A C 1.284 178.764 177.584 -0.173 0.000 1.153 94 A CA -0.586 51.344 52.037 -0.178 0.000 0.813 94 A CB 0.706 19.368 19.000 -0.564 0.000 1.081 94 A HN 0.859 nan 8.150 nan 0.000 0.507 95 R N 1.482 121.702 120.500 -0.466 0.000 2.096 95 R HA -0.155 4.187 4.340 0.003 0.000 0.235 95 R C 0.993 177.137 176.300 -0.260 0.000 1.127 95 R CA 2.226 57.961 56.100 -0.608 0.000 0.968 95 R CB -0.225 29.393 30.300 -1.136 0.000 0.861 95 R HN 0.876 nan 8.270 nan 0.000 0.440 96 E N 0.395 120.463 120.200 -0.219 0.000 2.077 96 E HA -0.150 4.202 4.350 0.003 0.000 0.193 96 E C 1.238 177.749 176.600 -0.149 0.000 0.989 96 E CA 1.964 58.287 56.400 -0.129 0.000 0.800 96 E CB -0.148 29.555 29.700 0.005 0.000 0.746 96 E HN 0.800 nan 8.360 nan 0.000 0.452 97 N N -2.816 115.725 118.700 -0.265 0.000 2.143 97 N HA 0.142 4.884 4.740 0.003 0.000 0.229 97 N C 0.913 176.328 175.510 -0.157 0.000 1.294 97 N CA 0.324 53.256 53.050 -0.196 0.000 0.883 97 N CB 1.219 39.577 38.487 -0.215 0.000 1.148 97 N HN 0.172 nan 8.380 nan 0.000 0.511 98 G N 1.129 109.859 108.800 -0.117 0.000 2.189 98 G HA2 -0.323 3.638 3.960 0.003 0.000 0.267 98 G HA3 -0.323 3.638 3.960 0.003 0.000 0.267 98 G C -0.278 174.585 174.900 -0.062 0.000 0.975 98 G CA 0.618 45.659 45.100 -0.099 0.000 0.644 98 G HN 0.574 nan 8.290 nan 0.000 0.537 99 D N 0.758 121.122 120.400 -0.061 0.000 2.424 99 D HA 0.550 5.191 4.640 0.003 0.000 0.244 99 D C 0.945 177.326 176.300 0.135 0.000 1.134 99 D CA 1.753 55.769 54.000 0.025 0.000 0.881 99 D CB 0.633 41.490 40.800 0.094 0.000 1.191 99 D HN 0.978 nan 8.370 nan 0.000 0.445 100 G N 0.834 109.683 108.800 0.082 0.000 2.566 100 G HA2 0.366 4.328 3.960 0.003 0.000 0.138 100 G HA3 0.366 4.328 3.960 0.003 0.000 0.138 100 G C -1.539 173.191 174.900 -0.283 0.000 1.133 100 G CA 0.149 45.282 45.100 0.054 0.000 1.037 100 G HN 0.797 nan 8.290 nan 0.000 0.491 101 V N 0.447 120.047 119.914 -0.524 0.000 3.000 101 V HA 0.755 4.877 4.120 0.003 0.000 0.300 101 V C -1.336 174.350 176.094 -0.681 0.000 1.251 101 V CA -0.539 61.354 62.300 -0.678 0.000 0.972 101 V CB 1.921 33.054 31.823 -1.150 0.000 1.065 101 V HN 1.046 nan 8.190 nan 0.000 0.431 102 M N 6.229 125.538 119.600 -0.485 0.000 2.101 102 M HA 0.578 5.060 4.480 0.003 0.000 0.340 102 M C -1.222 174.871 176.300 -0.345 0.000 1.057 102 M CA -0.434 54.626 55.300 -0.401 0.000 0.984 102 M CB 0.832 33.315 32.600 -0.193 0.000 1.560 102 M HN 0.649 nan 8.290 nan 0.000 0.435 103 F N 3.012 122.927 119.950 -0.058 0.000 2.563 103 F HA 0.068 4.597 4.527 0.003 0.000 0.363 103 F C 1.189 176.991 175.800 0.003 0.000 1.123 103 F CA -0.220 57.763 58.000 -0.029 0.000 1.307 103 F CB 0.290 39.279 39.000 -0.019 0.000 1.115 103 F HN 0.462 nan 8.300 nan 0.000 0.592 104 E N 2.936 123.276 120.200 0.233 0.000 2.383 104 E HA 0.100 4.452 4.350 0.003 0.000 0.264 104 E C -2.097 174.605 176.600 0.170 0.000 1.050 104 E CA -1.787 54.702 56.400 0.148 0.000 0.896 104 E CB 0.188 29.959 29.700 0.118 0.000 0.982 104 E HN 0.238 nan 8.360 nan 0.000 0.424 105 P HA 0.066 nan 4.420 nan 0.000 0.241 105 P C -0.694 176.687 177.300 0.136 0.000 1.760 105 P CA 0.114 63.299 63.100 0.142 0.000 1.081 105 P CB -0.132 31.630 31.700 0.102 0.000 1.975 106 E N 2.247 122.549 120.200 0.171 0.000 2.417 106 E HA -0.064 4.288 4.350 0.003 0.000 0.261 106 E C 1.116 177.725 176.600 0.015 0.000 1.000 106 E CA -0.140 56.298 56.400 0.063 0.000 0.919 106 E CB 0.619 30.314 29.700 -0.008 0.000 0.955 106 E HN 0.349 nan 8.360 nan 0.000 0.455 107 E N 2.910 123.102 120.200 -0.013 0.000 2.086 107 E HA -0.285 4.067 4.350 0.003 0.000 0.205 107 E C 1.846 178.424 176.600 -0.037 0.000 1.027 107 E CA 1.207 57.602 56.400 -0.008 0.000 0.830 107 E CB -0.346 29.344 29.700 -0.017 0.000 0.751 107 E HN 0.681 nan 8.360 nan 0.000 0.456 108 I N 0.233 120.711 120.570 -0.153 0.000 2.381 108 I HA -0.328 3.844 4.170 0.003 0.000 0.255 108 I C 1.804 177.870 176.117 -0.085 0.000 1.140 108 I CA 1.439 62.629 61.300 -0.183 0.000 1.404 108 I CB -0.080 37.718 38.000 -0.336 0.000 1.075 108 I HN 0.124 nan 8.210 nan 0.000 0.433 109 Y N 0.982 121.337 120.300 0.093 0.000 2.544 109 Y HA -0.049 4.503 4.550 0.003 0.000 0.286 109 Y C 1.072 177.100 175.900 0.214 0.000 1.141 109 Y CA -0.307 57.890 58.100 0.162 0.000 1.299 109 Y CB -0.067 38.452 38.460 0.098 0.000 1.030 109 Y HN 0.372 nan 8.280 nan 0.000 0.543 110 D N 0.000 120.550 120.400 0.250 0.000 6.856 110 D HA 0.000 4.642 4.640 0.003 0.000 0.175 110 D CA 0.000 54.106 54.000 0.177 0.000 0.868 110 D CB 0.000 40.889 40.800 0.148 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683