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 1ucj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVTFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.082 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 V N 0.964 120.933 119.914 0.092 0.000 2.546 2 V HA 0.240 4.360 4.120 0.001 0.000 0.284 2 V C 0.792 176.971 176.094 0.142 0.000 1.050 2 V CA -0.249 62.141 62.300 0.150 0.000 0.981 2 V CB 1.510 33.454 31.823 0.202 0.000 0.990 2 V HN 0.549 nan 8.190 nan 0.000 0.474 3 S N 4.401 120.195 115.700 0.157 0.000 3.983 3 S HA 0.471 4.941 4.470 0.001 0.000 0.194 3 S C 0.858 175.528 174.600 0.117 0.000 1.464 3 S CA 0.354 58.624 58.200 0.117 0.000 1.021 3 S CB -0.539 62.721 63.200 0.100 0.000 1.424 3 S HN 1.437 nan 8.310 nan 0.000 0.473 4 G N 1.873 110.741 108.800 0.112 0.000 2.645 4 G HA2 -0.221 3.739 3.960 0.001 0.000 0.246 4 G HA3 -0.221 3.739 3.960 0.001 0.000 0.246 4 G C -0.266 174.699 174.900 0.108 0.000 1.322 4 G CA -0.350 44.808 45.100 0.096 0.000 0.898 4 G HN 0.506 nan 8.290 nan 0.000 0.573 5 T N -0.856 113.744 114.554 0.077 0.000 2.940 5 T HA 0.691 5.041 4.350 0.001 0.000 0.288 5 T C -0.584 174.146 174.700 0.049 0.000 1.033 5 T CA 0.182 62.319 62.100 0.063 0.000 1.033 5 T CB 2.030 70.921 68.868 0.038 0.000 1.079 5 T HN 1.710 nan 8.240 nan 0.000 0.496 6 V N 0.942 120.878 119.914 0.036 0.000 2.851 6 V HA 0.417 4.537 4.120 0.001 0.000 0.307 6 V C -0.612 175.474 176.094 -0.012 0.000 1.129 6 V CA -0.808 61.501 62.300 0.014 0.000 0.932 6 V CB 1.223 33.058 31.823 0.019 0.000 1.024 6 V HN 1.158 nan 8.190 nan 0.000 0.426 7 c N 5.689 124.275 118.600 -0.022 0.000 2.676 7 c HA 0.173 4.743 4.570 0.001 0.000 0.416 7 c C 1.768 175.825 174.090 -0.055 0.000 1.299 7 c CA 0.084 56.393 56.329 -0.032 0.000 2.048 7 c CB 0.575 43.069 42.510 -0.028 0.000 2.713 7 c HN 0.991 nan 8.230 nan 0.000 0.624 8 L N 3.893 125.083 121.223 -0.055 0.000 2.083 8 L HA -0.106 4.234 4.340 0.001 0.000 0.209 8 L C 2.554 179.376 176.870 -0.079 0.000 1.083 8 L CA 2.579 57.376 54.840 -0.073 0.000 0.752 8 L CB -0.730 41.297 42.059 -0.053 0.000 0.899 8 L HN 0.861 nan 8.230 nan 0.000 0.433 9 S N -0.997 114.669 115.700 -0.057 0.000 2.474 9 S HA 0.007 4.478 4.470 0.001 0.000 0.235 9 S C 1.800 176.364 174.600 -0.060 0.000 0.997 9 S CA 0.583 58.752 58.200 -0.052 0.000 0.949 9 S CB -0.669 62.510 63.200 -0.036 0.000 0.766 9 S HN 0.492 nan 8.310 nan 0.000 0.517 10 A N 0.467 123.245 122.820 -0.070 0.000 2.275 10 A HA 0.549 4.870 4.320 0.001 0.000 0.212 10 A C 0.752 178.267 177.584 -0.114 0.000 1.201 10 A CA -0.299 51.695 52.037 -0.072 0.000 0.843 10 A CB -0.148 18.820 19.000 -0.053 0.000 0.873 10 A HN 0.516 nan 8.150 nan 0.000 0.492 11 L N -0.221 120.900 121.223 -0.169 0.000 2.400 11 L HA 0.383 4.723 4.340 0.001 0.000 0.264 11 L C -2.306 174.443 176.870 -0.201 0.000 1.061 11 L CA -2.434 52.231 54.840 -0.292 0.000 0.799 11 L CB 0.505 42.278 42.059 -0.477 0.000 1.240 11 L HN -0.048 nan 8.230 nan 0.000 0.461 12 P HA 0.034 nan 4.420 nan 0.000 0.268 12 P C -1.992 175.267 177.300 -0.068 0.000 1.208 12 P CA -0.910 62.138 63.100 -0.087 0.000 0.777 12 P CB 0.055 31.736 31.700 -0.032 0.000 0.875 13 P HA -0.188 nan 4.420 nan 0.000 0.219 13 P C 0.784 178.082 177.300 -0.004 0.000 1.146 13 P CA 1.524 64.611 63.100 -0.022 0.000 0.808 13 P CB 0.207 31.900 31.700 -0.011 0.000 0.779 14 E N 0.383 120.592 120.200 0.015 0.000 2.204 14 E HA -0.081 4.269 4.350 0.001 0.000 0.195 14 E C 2.276 178.910 176.600 0.057 0.000 0.990 14 E CA 1.325 57.753 56.400 0.046 0.000 0.821 14 E CB -1.036 28.708 29.700 0.072 0.000 0.750 14 E HN 0.260 nan 8.360 nan 0.000 0.477 15 A N 0.134 122.971 122.820 0.027 0.000 1.933 15 A HA -0.180 4.141 4.320 0.001 0.000 0.218 15 A C 2.315 179.910 177.584 0.017 0.000 1.175 15 A CA 1.884 53.940 52.037 0.032 0.000 0.628 15 A CB -0.840 18.100 19.000 -0.100 0.000 0.814 15 A HN 0.245 nan 8.150 nan 0.000 0.444 16 T N 0.272 114.821 114.554 -0.009 0.000 2.777 16 T HA -0.116 4.235 4.350 0.001 0.000 0.266 16 T C 1.497 176.201 174.700 0.007 0.000 1.040 16 T CA 1.477 63.571 62.100 -0.010 0.000 1.141 16 T CB -0.394 68.462 68.868 -0.020 0.000 0.868 16 T HN 0.471 nan 8.240 nan 0.000 0.444 17 D N 1.016 121.429 120.400 0.021 0.000 2.104 17 D HA -0.075 4.565 4.640 0.001 0.000 0.194 17 D C 2.320 178.653 176.300 0.054 0.000 0.994 17 D CA 1.284 55.303 54.000 0.032 0.000 0.830 17 D CB -0.640 40.187 40.800 0.044 0.000 0.959 17 D HN 0.316 nan 8.370 nan 0.000 0.452 18 T N 1.334 115.938 114.554 0.083 0.000 2.746 18 T HA -0.084 4.266 4.350 0.001 0.000 0.267 18 T C 2.223 176.959 174.700 0.060 0.000 1.039 18 T CA 0.572 62.745 62.100 0.121 0.000 1.142 18 T CB -0.288 68.666 68.868 0.144 0.000 0.866 18 T HN 0.126 nan 8.240 nan 0.000 0.444 19 L N 1.058 122.292 121.223 0.019 0.000 2.141 19 L HA -0.082 4.258 4.340 0.001 0.000 0.209 19 L C 2.504 179.358 176.870 -0.027 0.000 1.094 19 L CA 0.807 55.633 54.840 -0.024 0.000 0.763 19 L CB -0.516 41.530 42.059 -0.022 0.000 0.908 19 L HN 0.214 nan 8.230 nan 0.000 0.437 20 N N 0.033 118.725 118.700 -0.013 0.000 2.244 20 N HA -0.092 4.649 4.740 0.001 0.000 0.183 20 N C 1.923 177.405 175.510 -0.047 0.000 1.016 20 N CA 1.084 54.117 53.050 -0.029 0.000 0.866 20 N CB -0.102 38.370 38.487 -0.025 0.000 0.980 20 N HN 0.317 nan 8.380 nan 0.000 0.430 21 L N 0.484 121.691 121.223 -0.028 0.000 2.109 21 L HA 0.003 4.344 4.340 0.001 0.000 0.207 21 L C 2.078 178.899 176.870 -0.082 0.000 1.086 21 L CA 0.649 55.420 54.840 -0.115 0.000 0.760 21 L CB -0.272 41.750 42.059 -0.062 0.000 0.910 21 L HN 0.077 nan 8.230 nan 0.000 0.437 22 I N 0.063 120.666 120.570 0.056 0.000 2.286 22 I HA -0.257 3.913 4.170 0.001 0.000 0.248 22 I C 2.772 178.870 176.117 -0.032 0.000 1.115 22 I CA 1.085 62.384 61.300 -0.003 0.000 1.392 22 I CB -0.402 37.425 38.000 -0.289 0.000 1.065 22 I HN 0.188 nan 8.210 nan 0.000 0.418 23 A N 0.524 123.312 122.820 -0.053 0.000 1.969 23 A HA -0.183 4.137 4.320 0.001 0.000 0.218 23 A C 2.345 179.898 177.584 -0.052 0.000 1.169 23 A CA 1.981 53.988 52.037 -0.050 0.000 0.635 23 A CB -0.584 18.387 19.000 -0.047 0.000 0.810 23 A HN 0.516 nan 8.150 nan 0.000 0.445 24 S N -1.853 113.800 115.700 -0.077 0.000 2.575 24 S HA 0.111 4.581 4.470 0.001 0.000 0.215 24 S C 0.489 175.025 174.600 -0.106 0.000 0.966 24 S CA 0.710 58.854 58.200 -0.092 0.000 0.911 24 S CB -0.025 63.106 63.200 -0.116 0.000 0.780 24 S HN 0.515 nan 8.310 nan 0.000 0.514 25 D N 0.945 121.300 120.400 -0.076 0.000 2.870 25 D HA -0.121 4.519 4.640 0.001 0.000 0.228 25 D C 0.605 176.789 176.300 -0.194 0.000 1.147 25 D CA 1.434 55.432 54.000 -0.002 0.000 0.757 25 D CB -1.467 39.344 40.800 0.019 0.000 1.091 25 D HN 1.156 nan 8.370 nan 0.000 0.429 26 G N -0.578 107.816 108.800 -0.677 0.000 2.582 26 G HA2 -0.152 3.808 3.960 0.001 0.000 0.222 26 G HA3 -0.152 3.808 3.960 0.001 0.000 0.222 26 G C -2.624 171.985 174.900 -0.485 0.000 1.311 26 G CA -0.269 44.181 45.100 -1.084 0.000 0.915 26 G HN 0.239 nan 8.290 nan 0.000 0.528 27 P HA 0.564 nan 4.420 nan 0.000 0.272 27 P C -0.760 176.285 177.300 -0.426 0.000 1.223 27 P CA 0.046 62.962 63.100 -0.306 0.000 0.784 27 P CB 0.431 32.059 31.700 -0.119 0.000 0.923 28 F N 1.242 121.231 119.950 0.066 0.000 2.483 28 F HA 0.346 4.873 4.527 0.001 0.000 0.329 28 F C -0.526 175.298 175.800 0.041 0.000 1.064 28 F CA -1.982 56.074 58.000 0.093 0.000 0.986 28 F CB 0.345 39.448 39.000 0.173 0.000 1.218 28 F HN 0.257 nan 8.300 nan 0.000 0.484 29 P HA -0.116 nan 4.420 nan 0.000 0.223 29 P C -0.772 176.357 177.300 -0.284 0.000 1.151 29 P CA 1.402 64.455 63.100 -0.079 0.000 0.787 29 P CB 0.178 31.809 31.700 -0.115 0.000 0.788 30 Y N -0.077 120.322 120.300 0.165 0.000 2.361 30 Y HA 0.184 4.734 4.550 0.001 0.000 0.337 30 Y C 1.848 177.816 175.900 0.112 0.000 0.965 30 Y CA -0.553 57.612 58.100 0.109 0.000 1.091 30 Y CB 1.658 40.162 38.460 0.074 0.000 1.182 30 Y HN -0.183 nan 8.280 nan 0.000 0.450 31 S N 0.846 116.677 115.700 0.219 0.000 2.440 31 S HA -0.299 4.172 4.470 0.001 0.000 0.238 31 S C 1.477 176.152 174.600 0.124 0.000 1.010 31 S CA 1.769 60.065 58.200 0.160 0.000 0.972 31 S CB -0.218 63.052 63.200 0.116 0.000 0.774 31 S HN 0.821 nan 8.310 nan 0.000 0.501 32 Q N 1.346 121.218 119.800 0.121 0.000 2.389 32 Q HA 0.200 4.541 4.340 0.001 0.000 0.204 32 Q C -0.267 175.694 176.000 -0.064 0.000 0.944 32 Q CA 0.548 56.372 55.803 0.035 0.000 0.908 32 Q CB -0.758 27.996 28.738 0.028 0.000 1.002 32 Q HN 0.333 nan 8.270 nan 0.000 0.493 33 D N 1.071 121.438 120.400 -0.055 0.000 2.487 33 D HA 0.281 4.922 4.640 0.001 0.000 0.243 33 D C 0.969 176.913 176.300 -0.594 0.000 1.154 33 D CA 1.749 55.552 54.000 -0.329 0.000 0.876 33 D CB 0.727 41.371 40.800 -0.260 0.000 1.161 33 D HN 0.506 nan 8.370 nan 0.000 0.478 34 G N 0.910 109.109 108.800 -1.002 0.000 2.201 34 G HA2 -0.237 3.723 3.960 0.001 0.000 0.212 34 G HA3 -0.237 3.723 3.960 0.001 0.000 0.212 34 G C 0.472 175.197 174.900 -0.291 0.000 0.994 34 G CA 0.043 44.648 45.100 -0.825 0.000 0.644 34 G HN 0.700 nan 8.290 nan 0.000 0.508 35 V N -0.065 119.722 119.914 -0.211 0.000 3.096 35 V HA 0.635 4.755 4.120 0.001 0.000 0.306 35 V C 0.935 177.025 176.094 -0.007 0.000 1.088 35 V CA 0.447 62.722 62.300 -0.042 0.000 1.129 35 V CB 0.595 32.396 31.823 -0.038 0.000 1.014 35 V HN 0.382 nan 8.190 nan 0.000 0.486 36 T N 4.410 118.932 114.554 -0.054 0.000 2.916 36 T HA 0.289 4.639 4.350 0.001 0.000 0.303 36 T C -0.533 174.101 174.700 -0.110 0.000 1.025 36 T CA 0.420 62.330 62.100 -0.317 0.000 1.142 36 T CB 0.050 68.608 68.868 -0.516 0.000 0.947 36 T HN 0.666 nan 8.240 nan 0.000 0.544 37 F N 2.619 122.424 119.950 -0.242 0.000 2.404 37 F HA 0.295 4.822 4.527 0.000 0.000 0.354 37 F C 1.237 176.993 175.800 -0.073 0.000 1.122 37 F CA -0.833 57.087 58.000 -0.133 0.000 1.080 37 F CB 1.133 40.078 39.000 -0.092 0.000 1.131 37 F HN 0.591 nan 8.300 nan 0.000 0.471 38 Q N 2.755 122.159 119.800 -0.659 0.000 2.297 38 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 38 Q C 0.581 176.217 176.000 -0.607 0.000 0.962 38 Q CA 0.964 56.501 55.803 -0.444 0.000 0.879 38 Q CB -0.138 28.422 28.738 -0.296 0.000 0.947 38 Q HN 0.812 nan 8.270 nan 0.000 0.462 39 N N 0.507 118.392 118.700 -1.358 0.000 2.740 39 N HA -0.245 4.496 4.740 0.001 0.000 0.248 39 N C 0.478 175.754 175.510 -0.390 0.000 1.062 39 N CA 0.835 53.425 53.050 -0.767 0.000 0.704 39 N CB -0.740 37.509 38.487 -0.396 0.000 0.968 39 N HN 0.315 nan 8.380 nan 0.000 0.547 40 R N 0.007 120.259 120.500 -0.413 0.000 2.139 40 R HA -0.151 4.190 4.340 0.001 0.000 0.243 40 R C 0.756 176.978 176.300 -0.130 0.000 1.145 40 R CA 2.012 57.977 56.100 -0.224 0.000 0.976 40 R CB 0.010 30.182 30.300 -0.214 0.000 0.866 40 R HN 0.408 nan 8.270 nan 0.000 0.449 41 E N -0.223 119.918 120.200 -0.098 0.000 2.479 41 E HA 0.133 4.483 4.350 0.001 0.000 0.193 41 E C -0.083 176.502 176.600 -0.025 0.000 1.049 41 E CA 0.383 56.763 56.400 -0.034 0.000 0.870 41 E CB 0.792 30.502 29.700 0.017 0.000 0.944 41 E HN 0.189 nan 8.360 nan 0.000 0.492 42 S N -0.741 114.925 115.700 -0.057 0.000 3.587 42 S HA -0.184 4.286 4.470 0.001 0.000 0.337 42 S C 1.237 175.818 174.600 -0.032 0.000 1.119 42 S CA 0.538 58.708 58.200 -0.052 0.000 0.976 42 S CB -1.782 61.397 63.200 -0.036 0.000 0.922 42 S HN 0.213 nan 8.310 nan 0.000 0.503 43 V N -0.267 119.645 119.914 -0.004 0.000 2.453 43 V HA -0.027 4.093 4.120 0.001 0.000 0.247 43 V C 1.312 177.364 176.094 -0.069 0.000 1.048 43 V CA 1.579 63.905 62.300 0.044 0.000 1.049 43 V CB -0.273 31.688 31.823 0.230 0.000 0.672 43 V HN 0.531 nan 8.190 nan 0.000 0.457 44 L N -0.252 120.827 121.223 -0.240 0.000 2.416 44 L HA 0.383 4.723 4.340 0.001 0.000 0.262 44 L C -2.282 174.482 176.870 -0.177 0.000 1.093 44 L CA -1.996 52.597 54.840 -0.413 0.000 0.801 44 L CB 0.184 41.691 42.059 -0.920 0.000 1.191 44 L HN -0.013 nan 8.230 nan 0.000 0.459 45 P HA -0.013 nan 4.420 nan 0.000 0.265 45 P C -0.737 176.578 177.300 0.026 0.000 1.187 45 P CA 0.045 63.148 63.100 0.006 0.000 0.766 45 P CB 0.280 32.007 31.700 0.045 0.000 0.820 46 T N 4.768 119.310 114.554 -0.021 0.000 2.867 46 T HA 0.154 4.504 4.350 0.001 0.000 0.297 46 T C 0.085 174.717 174.700 -0.114 0.000 0.989 46 T CA 0.119 62.200 62.100 -0.032 0.000 1.159 46 T CB -0.185 68.660 68.868 -0.037 0.000 0.928 46 T HN 0.318 nan 8.240 nan 0.000 0.538 47 Q N 1.249 120.975 119.800 -0.123 0.000 2.511 47 Q HA 0.419 4.760 4.340 0.001 0.000 0.289 47 Q C -0.310 175.623 176.000 -0.112 0.000 1.021 47 Q CA -0.806 54.810 55.803 -0.311 0.000 0.785 47 Q CB 1.956 30.122 28.738 -0.954 0.000 1.472 47 Q HN 0.776 nan 8.270 nan 0.000 0.411 48 S N -0.127 115.533 115.700 -0.067 0.000 2.584 48 S HA 0.198 4.669 4.470 0.001 0.000 0.270 48 S C -0.078 174.574 174.600 0.086 0.000 1.346 48 S CA -0.504 57.717 58.200 0.036 0.000 1.018 48 S CB 0.218 63.450 63.200 0.054 0.000 0.899 48 S HN 0.508 nan 8.310 nan 0.000 0.542 49 Y N 1.979 122.276 120.300 -0.005 0.000 2.729 49 Y HA 0.365 4.916 4.550 0.000 0.000 0.331 49 Y C 1.388 177.287 175.900 -0.002 0.000 1.208 49 Y CA 1.173 59.265 58.100 -0.013 0.000 1.521 49 Y CB -0.427 38.015 38.460 -0.029 0.000 1.233 49 Y HN 1.237 nan 8.280 nan 0.000 0.539 50 G N 4.061 112.505 108.800 -0.594 0.000 2.201 50 G HA2 -0.369 3.591 3.960 0.001 0.000 0.212 50 G HA3 -0.369 3.591 3.960 0.001 0.000 0.212 50 G C 0.670 175.431 174.900 -0.232 0.000 0.994 50 G CA 0.259 45.047 45.100 -0.520 0.000 0.644 50 G HN 0.732 nan 8.290 nan 0.000 0.508 51 Y N 0.791 120.921 120.300 -0.284 0.000 2.314 51 Y HA 0.410 4.961 4.550 0.001 0.000 0.293 51 Y C 0.881 176.587 175.900 -0.323 0.000 1.129 51 Y CA 0.968 58.883 58.100 -0.309 0.000 1.201 51 Y CB 0.113 38.287 38.460 -0.477 0.000 0.999 51 Y HN 0.291 nan 8.280 nan 0.000 0.541 52 Y N -0.438 119.910 120.300 0.080 0.000 2.446 52 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 52 Y C -0.639 175.121 175.900 -0.233 0.000 1.055 52 Y CA -1.027 57.134 58.100 0.101 0.000 1.101 52 Y CB 1.262 39.887 38.460 0.275 0.000 1.221 52 Y HN -0.086 nan 8.280 nan 0.000 0.460 53 H N -0.700 118.543 119.070 0.289 0.000 2.851 53 H HA 0.409 4.966 4.556 0.001 0.000 0.372 53 H C -1.228 174.125 175.328 0.042 0.000 1.158 53 H CA -1.281 54.828 56.048 0.101 0.000 1.159 53 H CB 1.860 31.641 29.762 0.032 0.000 1.757 53 H HN 0.623 nan 8.280 nan 0.000 0.546 54 E N 1.679 121.835 120.200 -0.073 0.000 2.195 54 E HA 0.542 4.893 4.350 0.001 0.000 0.271 54 E C -1.417 174.914 176.600 -0.450 0.000 0.923 54 E CA -0.875 55.454 56.400 -0.119 0.000 0.790 54 E CB 1.947 31.645 29.700 -0.003 0.000 1.155 54 E HN 0.430 nan 8.360 nan 0.000 0.402 55 Y N 0.443 120.718 120.300 -0.041 0.000 2.492 55 Y HA 0.289 4.839 4.550 0.000 0.000 0.346 55 Y C -0.039 175.841 175.900 -0.034 0.000 0.997 55 Y CA -1.080 56.966 58.100 -0.090 0.000 1.025 55 Y CB 2.493 40.886 38.460 -0.111 0.000 1.263 55 Y HN 0.459 nan 8.280 nan 0.000 0.454 56 T N 2.463 117.094 114.554 0.127 0.000 2.919 56 T HA 0.352 4.703 4.350 0.001 0.000 0.302 56 T C -0.417 174.375 174.700 0.153 0.000 1.031 56 T CA -0.348 61.805 62.100 0.087 0.000 1.127 56 T CB 0.502 69.427 68.868 0.094 0.000 0.952 56 T HN 0.330 nan 8.240 nan 0.000 0.540 57 V N 4.966 124.941 119.914 0.101 0.000 2.326 57 V HA 0.295 4.415 4.120 0.001 0.000 0.281 57 V C 0.442 176.607 176.094 0.119 0.000 1.015 57 V CA -0.761 61.624 62.300 0.142 0.000 0.823 57 V CB 0.663 32.604 31.823 0.196 0.000 1.009 57 V HN 0.800 nan 8.190 nan 0.000 0.436 58 I N 3.983 124.640 120.570 0.144 0.000 2.752 58 I HA 0.001 4.171 4.170 0.001 0.000 0.289 58 I C 0.791 176.967 176.117 0.099 0.000 1.197 58 I CA 0.958 62.340 61.300 0.138 0.000 1.432 58 I CB 0.501 38.588 38.000 0.144 0.000 1.359 58 I HN 0.499 nan 8.210 nan 0.000 0.571 59 T N 7.777 122.381 114.554 0.083 0.000 2.749 59 T HA 0.284 4.635 4.350 0.001 0.000 0.287 59 T C -2.207 172.529 174.700 0.060 0.000 0.970 59 T CA -1.179 60.958 62.100 0.063 0.000 0.980 59 T CB 1.031 69.926 68.868 0.045 0.000 0.924 59 T HN 0.323 nan 8.240 nan 0.000 0.456 60 P HA 0.173 nan 4.420 nan 0.000 0.262 60 P C 1.108 178.431 177.300 0.038 0.000 1.182 60 P CA 0.890 64.015 63.100 0.042 0.000 0.761 60 P CB 0.234 31.953 31.700 0.032 0.000 0.795 61 G N 2.106 110.929 108.800 0.039 0.000 2.212 61 G HA2 -0.251 3.710 3.960 0.001 0.000 0.266 61 G HA3 -0.251 3.710 3.960 0.001 0.000 0.266 61 G C 0.499 175.423 174.900 0.040 0.000 0.978 61 G CA 0.082 45.203 45.100 0.035 0.000 0.632 61 G HN 0.877 nan 8.290 nan 0.000 0.537 62 A N -0.265 122.585 122.820 0.049 0.000 2.425 62 A HA 0.702 5.022 4.320 0.001 0.000 0.249 62 A C 1.267 178.891 177.584 0.067 0.000 1.084 62 A CA 0.797 52.866 52.037 0.053 0.000 0.781 62 A CB 0.264 19.297 19.000 0.055 0.000 1.019 62 A HN 0.471 nan 8.150 nan 0.000 0.490 63 R N 0.225 120.760 120.500 0.059 0.000 2.210 63 R HA 0.044 4.384 4.340 0.001 0.000 0.203 63 R C 1.071 177.425 176.300 0.089 0.000 1.010 63 R CA 1.218 57.358 56.100 0.067 0.000 1.008 63 R CB -0.074 30.256 30.300 0.049 0.000 0.923 63 R HN 0.899 nan 8.270 nan 0.000 0.469 64 T N -2.284 112.314 114.554 0.073 0.000 2.864 64 T HA 0.251 4.601 4.350 0.001 0.000 0.276 64 T C 1.012 175.740 174.700 0.047 0.000 1.006 64 T CA -0.807 61.330 62.100 0.062 0.000 0.970 64 T CB 1.290 70.178 68.868 0.034 0.000 1.420 64 T HN -0.073 nan 8.240 nan 0.000 0.601 65 R N 0.049 120.520 120.500 -0.048 0.000 2.276 65 R HA 0.334 4.674 4.340 0.001 0.000 0.203 65 R C 1.517 177.775 176.300 -0.069 0.000 1.017 65 R CA 0.546 56.552 56.100 -0.157 0.000 1.010 65 R CB -0.885 29.233 30.300 -0.303 0.000 0.900 65 R HN 0.984 nan 8.270 nan 0.000 0.469 66 G N 0.370 109.160 108.800 -0.016 0.000 2.642 66 G HA2 -0.343 3.618 3.960 0.001 0.000 0.231 66 G HA3 -0.343 3.618 3.960 0.001 0.000 0.231 66 G C 0.449 175.336 174.900 -0.021 0.000 1.338 66 G CA 0.141 45.237 45.100 -0.007 0.000 0.883 66 G HN 0.280 nan 8.290 nan 0.000 0.570 67 T N -2.312 112.211 114.554 -0.053 0.000 3.085 67 T HA 0.465 4.816 4.350 0.001 0.000 0.264 67 T C 0.795 175.320 174.700 -0.292 0.000 1.019 67 T CA 0.464 62.495 62.100 -0.115 0.000 0.910 67 T CB 0.156 68.994 68.868 -0.050 0.000 1.059 67 T HN 0.697 nan 8.240 nan 0.000 0.542 68 R N 1.494 121.854 120.500 -0.232 0.000 2.346 68 R HA 0.742 5.083 4.340 0.001 0.000 0.311 68 R C -0.200 175.929 176.300 -0.285 0.000 0.983 68 R CA -0.752 55.178 56.100 -0.284 0.000 0.880 68 R CB 1.093 31.366 30.300 -0.045 0.000 1.100 68 R HN 0.155 nan 8.270 nan 0.000 0.453 69 R N 2.474 122.731 120.500 -0.405 0.000 2.734 69 R HA 0.500 4.841 4.340 0.001 0.000 0.271 69 R C -0.895 175.347 176.300 -0.097 0.000 1.021 69 R CA -0.909 55.061 56.100 -0.217 0.000 0.893 69 R CB 1.746 31.866 30.300 -0.300 0.000 1.244 69 R HN 0.481 nan 8.270 nan 0.000 0.464 70 I N 2.389 123.007 120.570 0.081 0.000 2.466 70 I HA 0.356 4.526 4.170 0.001 0.000 0.289 70 I C -0.493 175.741 176.117 0.195 0.000 1.026 70 I CA -0.915 60.491 61.300 0.176 0.000 1.078 70 I CB 1.859 39.978 38.000 0.200 0.000 1.249 70 I HN 0.255 nan 8.210 nan 0.000 0.429 71 I N 5.424 126.095 120.570 0.169 0.000 2.339 71 I HA 0.234 4.404 4.170 0.001 0.000 0.290 71 I C 0.579 176.871 176.117 0.292 0.000 0.994 71 I CA -0.373 60.994 61.300 0.112 0.000 1.191 71 I CB 1.526 39.363 38.000 -0.272 0.000 1.343 71 I HN 0.528 nan 8.210 nan 0.000 0.458 72 T N 2.514 117.281 114.554 0.356 0.000 2.909 72 T HA 0.722 5.073 4.350 0.001 0.000 0.286 72 T C 0.252 175.192 174.700 0.401 0.000 1.002 72 T CA -0.696 61.589 62.100 0.308 0.000 1.074 72 T CB 1.888 70.907 68.868 0.252 0.000 0.984 72 T HN 0.735 nan 8.240 nan 0.000 0.495 73 G N 0.980 109.953 108.800 0.288 0.000 2.432 73 G HA2 0.447 4.407 3.960 0.001 0.000 0.331 73 G HA3 0.447 4.407 3.960 0.001 0.000 0.331 73 G C 0.528 175.265 174.900 -0.273 0.000 1.170 73 G CA -0.680 44.519 45.100 0.164 0.000 0.943 73 G HN 0.674 nan 8.290 nan 0.000 0.483 74 E N 0.358 119.988 120.200 -0.951 0.000 2.338 74 E HA -0.020 4.330 4.350 0.001 0.000 0.197 74 E C 1.772 178.173 176.600 -0.331 0.000 1.007 74 E CA 0.447 56.474 56.400 -0.622 0.000 0.849 74 E CB 0.028 29.272 29.700 -0.760 0.000 0.774 74 E HN 0.543 nan 8.360 nan 0.000 0.506 75 A N 1.549 124.231 122.820 -0.230 0.000 2.425 75 A HA 0.165 4.486 4.320 0.001 0.000 0.242 75 A C 0.615 178.174 177.584 -0.041 0.000 1.077 75 A CA 0.041 52.053 52.037 -0.041 0.000 0.781 75 A CB -0.052 18.999 19.000 0.086 0.000 1.020 75 A HN 0.169 nan 8.150 nan 0.000 0.494 76 T N 0.734 115.273 114.554 -0.025 0.000 2.902 76 T HA 0.325 4.676 4.350 0.001 0.000 0.301 76 T C 0.127 174.812 174.700 -0.026 0.000 1.012 76 T CA 0.248 62.331 62.100 -0.028 0.000 1.151 76 T CB 0.601 69.457 68.868 -0.020 0.000 0.946 76 T HN 0.861 nan 8.240 nan 0.000 0.542 77 Q N -1.254 118.524 119.800 -0.037 0.000 2.494 77 Q HA -0.206 4.135 4.340 0.001 0.000 0.266 77 Q C -0.159 175.802 176.000 -0.066 0.000 1.053 77 Q CA 1.437 57.213 55.803 -0.045 0.000 1.029 77 Q CB -2.096 26.621 28.738 -0.034 0.000 1.423 77 Q HN 1.060 nan 8.270 nan 0.000 0.516 78 E N 1.105 121.265 120.200 -0.066 0.000 2.073 78 E HA 0.300 4.650 4.350 0.001 0.000 0.269 78 E C -0.917 175.585 176.600 -0.164 0.000 0.917 78 E CA -0.216 56.113 56.400 -0.118 0.000 0.757 78 E CB 0.697 30.401 29.700 0.007 0.000 1.111 78 E HN 0.056 nan 8.360 nan 0.000 0.410 79 D N 3.935 124.143 120.400 -0.320 0.000 2.934 79 D HA 0.203 4.843 4.640 0.001 0.000 0.230 79 D C -1.254 174.828 176.300 -0.364 0.000 1.204 79 D CA -0.434 53.440 54.000 -0.210 0.000 0.873 79 D CB 1.392 42.153 40.800 -0.065 0.000 1.645 79 D HN 0.381 nan 8.370 nan 0.000 0.502 80 Y N 0.603 120.966 120.300 0.106 0.000 2.393 80 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 80 Y C -0.548 175.502 175.900 0.250 0.000 0.988 80 Y CA -1.031 57.157 58.100 0.146 0.000 1.078 80 Y CB 1.678 40.126 38.460 -0.019 0.000 1.203 80 Y HN 0.332 nan 8.280 nan 0.000 0.453 81 Y N 1.808 122.293 120.300 0.308 0.000 2.360 81 Y HA 0.582 5.133 4.550 0.000 0.000 0.337 81 Y C -0.435 175.554 175.900 0.148 0.000 1.039 81 Y CA -0.669 57.541 58.100 0.184 0.000 1.109 81 Y CB 1.746 40.257 38.460 0.085 0.000 1.201 81 Y HN 0.618 nan 8.280 nan 0.000 0.458 82 T N 3.694 117.769 114.554 -0.798 0.000 2.848 82 T HA 0.504 4.854 4.350 0.001 0.000 0.285 82 T C 0.396 174.454 174.700 -1.070 0.000 0.995 82 T CA -0.061 61.529 62.100 -0.851 0.000 0.970 82 T CB 0.785 69.063 68.868 -0.983 0.000 0.976 82 T HN 0.905 nan 8.240 nan 0.000 0.441 83 G N 2.237 110.646 108.800 -0.653 0.000 3.192 83 G HA2 0.181 4.142 3.960 0.001 0.000 0.239 83 G HA3 0.181 4.142 3.960 0.001 0.000 0.239 83 G C 0.237 174.992 174.900 -0.241 0.000 1.084 83 G CA -0.152 44.727 45.100 -0.368 0.000 0.784 83 G HN 0.769 nan 8.290 nan 0.000 0.540 84 D N -1.425 118.804 120.400 -0.284 0.000 2.772 84 D HA 0.106 4.746 4.640 0.001 0.000 0.272 84 D C 0.488 176.696 176.300 -0.154 0.000 1.314 84 D CA -1.207 52.687 54.000 -0.176 0.000 0.835 84 D CB -0.859 39.861 40.800 -0.133 0.000 1.080 84 D HN 0.156 nan 8.370 nan 0.000 0.482 85 H N 1.177 119.999 119.070 -0.413 0.000 2.765 85 H HA -0.279 4.278 4.556 0.001 0.000 0.332 85 H C -0.520 174.580 175.328 -0.380 0.000 1.180 85 H CA 0.964 56.718 56.048 -0.490 0.000 1.142 85 H CB -1.468 28.166 29.762 -0.215 0.000 1.576 85 H HN 0.434 nan 8.280 nan 0.000 0.420 86 Y N -3.447 116.655 120.300 -0.331 0.000 4.881 86 Y HA -0.387 4.163 4.550 0.001 0.000 0.241 86 Y C 1.802 177.522 175.900 -0.301 0.000 0.985 86 Y CA 1.563 59.457 58.100 -0.343 0.000 1.976 86 Y CB -2.021 36.484 38.460 0.074 0.000 1.528 86 Y HN 0.507 nan 8.280 nan 0.000 0.581 87 A N -0.102 122.608 122.820 -0.184 0.000 1.872 87 A HA 0.174 4.494 4.320 0.001 0.000 0.214 87 A C 1.445 178.929 177.584 -0.166 0.000 1.187 87 A CA 1.914 53.890 52.037 -0.102 0.000 0.614 87 A CB -0.292 18.661 19.000 -0.077 0.000 0.826 87 A HN 0.673 nan 8.150 nan 0.000 0.442 88 T N -4.335 110.020 114.554 -0.333 0.000 2.906 88 T HA 0.705 5.056 4.350 0.001 0.000 0.295 88 T C -0.904 173.506 174.700 -0.484 0.000 1.075 88 T CA -0.687 61.270 62.100 -0.237 0.000 1.005 88 T CB 1.589 70.399 68.868 -0.098 0.000 1.136 88 T HN 0.078 nan 8.240 nan 0.000 0.498 89 F N -0.035 119.921 119.950 0.010 0.000 2.588 89 F HA 0.724 5.252 4.527 0.001 0.000 0.310 89 F C 0.137 176.016 175.800 0.133 0.000 1.082 89 F CA -0.723 57.304 58.000 0.045 0.000 0.929 89 F CB 2.894 41.889 39.000 -0.010 0.000 1.254 89 F HN 0.676 nan 8.300 nan 0.000 0.455 90 S N 1.965 117.917 115.700 0.419 0.000 2.538 90 S HA 0.590 5.060 4.470 0.001 0.000 0.288 90 S C -0.912 173.882 174.600 0.324 0.000 1.108 90 S CA -0.674 57.716 58.200 0.317 0.000 0.971 90 S CB 1.558 64.896 63.200 0.230 0.000 1.041 90 S HN 0.459 nan 8.310 nan 0.000 0.483 91 L N 3.359 124.714 121.223 0.219 0.000 2.410 91 L HA 0.338 4.678 4.340 0.001 0.000 0.273 91 L C -0.390 176.485 176.870 0.007 0.000 1.144 91 L CA -0.027 54.827 54.840 0.024 0.000 0.863 91 L CB 0.205 42.266 42.059 0.003 0.000 1.140 91 L HN 0.547 nan 8.230 nan 0.000 0.463 92 I N 3.386 123.931 120.570 -0.042 0.000 2.416 92 I HA 0.076 4.246 4.170 0.001 0.000 0.288 92 I C 0.081 176.172 176.117 -0.043 0.000 1.051 92 I CA -0.047 61.241 61.300 -0.020 0.000 1.375 92 I CB 0.883 38.879 38.000 -0.006 0.000 1.407 92 I HN 0.501 nan 8.210 nan 0.000 0.516 93 D N 6.378 126.760 120.400 -0.030 0.000 2.454 93 D HA 0.141 4.782 4.640 0.001 0.000 0.225 93 D C 0.517 176.799 176.300 -0.030 0.000 1.081 93 D CA -0.242 53.741 54.000 -0.029 0.000 0.864 93 D CB 1.169 41.958 40.800 -0.018 0.000 1.040 93 D HN 0.497 nan 8.370 nan 0.000 0.517 94 Q N 1.128 120.909 119.800 -0.033 0.000 2.515 94 Q HA -0.041 4.300 4.340 0.001 0.000 0.212 94 Q C 1.526 177.510 176.000 -0.026 0.000 0.970 94 Q CA 0.762 56.547 55.803 -0.031 0.000 0.941 94 Q CB 0.286 29.004 28.738 -0.032 0.000 0.998 94 Q HN 0.538 nan 8.270 nan 0.000 0.518 95 T N -3.089 111.451 114.554 -0.023 0.000 3.129 95 T HA 0.084 4.434 4.350 0.001 0.000 0.251 95 T C 0.803 175.493 174.700 -0.018 0.000 1.117 95 T CA 0.021 62.110 62.100 -0.018 0.000 1.034 95 T CB -0.407 68.452 68.868 -0.015 0.000 0.968 95 T HN 0.367 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.588 118.600 -0.020 0.000 2.653 96 c HA 0.000 4.570 4.570 0.001 0.000 0.325 96 c CA 0.000 56.317 56.329 -0.019 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568