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 2sar_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY 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 0.000 176.329 176.300 0.048 0.000 2.045 1 D CA 0.000 54.006 54.000 0.011 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N 1.096 121.039 119.914 0.048 0.000 2.583 2 V HA 0.243 4.363 4.120 0.000 0.000 0.287 2 V C 0.836 177.006 176.094 0.126 0.000 1.051 2 V CA -0.154 62.215 62.300 0.116 0.000 1.010 2 V CB 1.589 33.501 31.823 0.148 0.000 0.988 2 V HN 0.708 nan 8.190 nan 0.000 0.478 3 S N 3.107 118.898 115.700 0.153 0.000 2.754 3 S HA 0.410 4.880 4.470 0.000 0.000 0.223 3 S C 0.720 175.386 174.600 0.110 0.000 0.951 3 S CA 0.590 58.859 58.200 0.115 0.000 0.954 3 S CB -0.546 62.717 63.200 0.104 0.000 0.780 3 S HN 1.423 nan 8.310 nan 0.000 0.509 4 G N 0.311 109.182 108.800 0.119 0.000 2.423 4 G HA2 -0.032 3.928 3.960 0.000 0.000 0.684 4 G HA3 -0.032 3.928 3.960 0.000 0.000 0.684 4 G C -0.768 174.198 174.900 0.109 0.000 1.309 4 G CA -1.087 44.069 45.100 0.094 0.000 0.950 4 G HN 0.129 nan 8.290 nan 0.000 0.587 5 T N -0.362 114.239 114.554 0.078 0.000 2.867 5 T HA 0.686 5.037 4.350 0.000 0.000 0.282 5 T C -0.332 174.396 174.700 0.047 0.000 1.000 5 T CA 0.009 62.145 62.100 0.061 0.000 1.042 5 T CB 1.819 70.711 68.868 0.039 0.000 0.973 5 T HN 1.654 nan 8.240 nan 0.000 0.465 6 V N 2.441 122.376 119.914 0.036 0.000 2.760 6 V HA 0.432 4.552 4.120 0.000 0.000 0.309 6 V C -0.310 175.777 176.094 -0.011 0.000 1.077 6 V CA -0.810 61.498 62.300 0.013 0.000 0.910 6 V CB 1.243 33.074 31.823 0.013 0.000 1.008 6 V HN 1.129 nan 8.190 nan 0.000 0.424 7 c N 5.702 124.290 118.600 -0.019 0.000 2.676 7 c HA 0.155 4.725 4.570 0.000 0.000 0.416 7 c C 1.773 175.833 174.090 -0.050 0.000 1.299 7 c CA 0.006 56.318 56.329 -0.028 0.000 2.048 7 c CB 0.616 43.111 42.510 -0.025 0.000 2.713 7 c HN 1.008 nan 8.230 nan 0.000 0.624 8 L N 3.890 125.083 121.223 -0.050 0.000 2.043 8 L HA -0.135 4.205 4.340 0.000 0.000 0.212 8 L C 2.638 179.464 176.870 -0.074 0.000 1.075 8 L CA 2.710 57.511 54.840 -0.066 0.000 0.752 8 L CB -0.854 41.177 42.059 -0.047 0.000 0.891 8 L HN 0.884 nan 8.230 nan 0.000 0.432 9 S N -1.052 114.616 115.700 -0.054 0.000 2.474 9 S HA -0.042 4.428 4.470 0.000 0.000 0.235 9 S C 1.891 176.457 174.600 -0.058 0.000 0.997 9 S CA 0.683 58.854 58.200 -0.049 0.000 0.949 9 S CB -0.682 62.498 63.200 -0.034 0.000 0.766 9 S HN 0.494 nan 8.310 nan 0.000 0.517 10 A N 0.582 123.362 122.820 -0.066 0.000 2.178 10 A HA 0.498 4.818 4.320 0.000 0.000 0.211 10 A C 0.932 178.450 177.584 -0.110 0.000 1.157 10 A CA -0.135 51.861 52.037 -0.069 0.000 0.780 10 A CB -0.213 18.756 19.000 -0.051 0.000 0.828 10 A HN 0.536 nan 8.150 nan 0.000 0.476 11 L N -0.033 121.090 121.223 -0.166 0.000 2.431 11 L HA 0.334 4.674 4.340 0.000 0.000 0.260 11 L C -2.195 174.551 176.870 -0.206 0.000 1.098 11 L CA -2.323 52.345 54.840 -0.287 0.000 0.800 11 L CB 0.413 42.209 42.059 -0.438 0.000 1.210 11 L HN -0.012 nan 8.230 nan 0.000 0.465 12 P HA 0.010 nan 4.420 nan 0.000 0.267 12 P C -2.041 175.213 177.300 -0.077 0.000 1.201 12 P CA -0.820 62.224 63.100 -0.092 0.000 0.775 12 P CB -0.037 31.639 31.700 -0.040 0.000 0.854 13 P HA -0.156 nan 4.420 nan 0.000 0.220 13 P C 0.783 178.081 177.300 -0.003 0.000 1.148 13 P CA 1.445 64.531 63.100 -0.024 0.000 0.803 13 P CB 0.141 31.834 31.700 -0.012 0.000 0.782 14 E N 0.213 120.423 120.200 0.017 0.000 2.268 14 E HA -0.051 4.299 4.350 0.000 0.000 0.195 14 E C 2.189 178.827 176.600 0.062 0.000 0.995 14 E CA 1.114 57.544 56.400 0.050 0.000 0.836 14 E CB -1.063 28.683 29.700 0.077 0.000 0.763 14 E HN 0.226 nan 8.360 nan 0.000 0.491 15 A N 0.277 123.116 122.820 0.031 0.000 1.902 15 A HA -0.201 4.119 4.320 0.000 0.000 0.217 15 A C 2.306 179.905 177.584 0.025 0.000 1.181 15 A CA 1.950 54.011 52.037 0.039 0.000 0.623 15 A CB -0.940 18.000 19.000 -0.101 0.000 0.818 15 A HN 0.258 nan 8.150 nan 0.000 0.443 16 T N 0.357 114.907 114.554 -0.005 0.000 2.720 16 T HA -0.140 4.210 4.350 0.000 0.000 0.268 16 T C 1.517 176.222 174.700 0.009 0.000 1.037 16 T CA 1.575 63.671 62.100 -0.006 0.000 1.144 16 T CB -0.447 68.411 68.868 -0.017 0.000 0.864 16 T HN 0.480 nan 8.240 nan 0.000 0.444 17 D N 0.971 121.384 120.400 0.023 0.000 2.104 17 D HA -0.080 4.560 4.640 0.000 0.000 0.194 17 D C 2.354 178.684 176.300 0.049 0.000 0.994 17 D CA 1.349 55.367 54.000 0.030 0.000 0.830 17 D CB -0.699 40.129 40.800 0.046 0.000 0.959 17 D HN 0.338 nan 8.370 nan 0.000 0.452 18 T N 1.333 115.940 114.554 0.087 0.000 2.684 18 T HA -0.090 4.260 4.350 0.000 0.000 0.267 18 T C 2.235 176.974 174.700 0.065 0.000 1.036 18 T CA 0.575 62.753 62.100 0.130 0.000 1.148 18 T CB -0.334 68.637 68.868 0.171 0.000 0.863 18 T HN 0.133 nan 8.240 nan 0.000 0.436 19 L N 1.119 122.359 121.223 0.028 0.000 2.131 19 L HA -0.112 4.228 4.340 0.000 0.000 0.210 19 L C 2.527 179.383 176.870 -0.025 0.000 1.092 19 L CA 0.883 55.714 54.840 -0.014 0.000 0.759 19 L CB -0.581 41.471 42.059 -0.011 0.000 0.903 19 L HN 0.237 nan 8.230 nan 0.000 0.435 20 N N 0.096 118.786 118.700 -0.017 0.000 2.188 20 N HA -0.110 4.630 4.740 0.000 0.000 0.184 20 N C 1.937 177.408 175.510 -0.066 0.000 1.018 20 N CA 1.122 54.150 53.050 -0.037 0.000 0.858 20 N CB -0.173 38.294 38.487 -0.034 0.000 0.989 20 N HN 0.319 nan 8.380 nan 0.000 0.426 21 L N 0.528 121.714 121.223 -0.062 0.000 2.093 21 L HA -0.030 4.310 4.340 0.000 0.000 0.208 21 L C 2.139 178.933 176.870 -0.127 0.000 1.085 21 L CA 0.706 55.439 54.840 -0.178 0.000 0.755 21 L CB -0.308 41.644 42.059 -0.179 0.000 0.904 21 L HN 0.072 nan 8.230 nan 0.000 0.435 22 I N 0.030 120.611 120.570 0.020 0.000 2.286 22 I HA -0.278 3.892 4.170 0.000 0.000 0.248 22 I C 2.760 178.859 176.117 -0.030 0.000 1.115 22 I CA 1.156 62.452 61.300 -0.007 0.000 1.392 22 I CB -0.370 37.475 38.000 -0.257 0.000 1.065 22 I HN 0.199 nan 8.210 nan 0.000 0.418 23 A N 0.330 123.119 122.820 -0.052 0.000 1.969 23 A HA -0.183 4.137 4.320 0.000 0.000 0.218 23 A C 2.345 179.900 177.584 -0.049 0.000 1.169 23 A CA 1.971 53.980 52.037 -0.046 0.000 0.635 23 A CB -0.590 18.383 19.000 -0.045 0.000 0.810 23 A HN 0.517 nan 8.150 nan 0.000 0.445 24 S N -1.870 113.784 115.700 -0.077 0.000 2.575 24 S HA 0.155 4.625 4.470 0.000 0.000 0.215 24 S C 0.360 174.899 174.600 -0.102 0.000 0.966 24 S CA 0.703 58.849 58.200 -0.090 0.000 0.911 24 S CB -0.044 63.087 63.200 -0.115 0.000 0.780 24 S HN 0.451 nan 8.310 nan 0.000 0.514 25 D N 1.130 121.481 120.400 -0.081 0.000 2.699 25 D HA -0.056 4.584 4.640 0.000 0.000 0.239 25 D C 0.682 176.863 176.300 -0.198 0.000 1.136 25 D CA 1.506 55.496 54.000 -0.016 0.000 0.668 25 D CB -1.495 39.326 40.800 0.035 0.000 1.060 25 D HN 1.117 nan 8.370 nan 0.000 0.429 26 G N -0.911 107.492 108.800 -0.661 0.000 2.568 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.222 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.222 26 G C -2.496 172.097 174.900 -0.512 0.000 1.321 26 G CA -0.228 44.154 45.100 -1.197 0.000 0.893 26 G HN 0.423 nan 8.290 nan 0.000 0.569 27 P HA 0.688 nan 4.420 nan 0.000 0.278 27 P C -0.855 176.180 177.300 -0.442 0.000 1.266 27 P CA -0.355 62.538 63.100 -0.345 0.000 0.807 27 P CB 0.609 32.254 31.700 -0.092 0.000 1.094 28 F N -0.569 119.422 119.950 0.067 0.000 2.507 28 F HA 0.376 4.903 4.527 0.000 0.000 0.327 28 F C -0.711 175.117 175.800 0.047 0.000 1.068 28 F CA -1.874 56.183 58.000 0.095 0.000 0.965 28 F CB 0.522 39.632 39.000 0.182 0.000 1.192 28 F HN 0.224 nan 8.300 nan 0.000 0.476 29 P HA -0.108 nan 4.420 nan 0.000 0.223 29 P C -0.729 176.464 177.300 -0.178 0.000 1.151 29 P CA 1.380 64.447 63.100 -0.054 0.000 0.787 29 P CB 0.124 31.735 31.700 -0.148 0.000 0.788 30 Y N -1.209 119.189 120.300 0.162 0.000 2.393 30 Y HA 0.311 4.862 4.550 0.000 0.000 0.341 30 Y C 1.886 177.845 175.900 0.099 0.000 0.988 30 Y CA -0.534 57.631 58.100 0.108 0.000 1.078 30 Y CB 1.624 40.136 38.460 0.088 0.000 1.203 30 Y HN -0.331 nan 8.280 nan 0.000 0.453 31 S N 0.667 116.501 115.700 0.225 0.000 2.382 31 S HA -0.173 4.297 4.470 0.000 0.000 0.228 31 S C 1.705 176.364 174.600 0.099 0.000 1.027 31 S CA 1.336 59.623 58.200 0.144 0.000 0.991 31 S CB -0.071 63.193 63.200 0.106 0.000 0.823 31 S HN 0.752 nan 8.310 nan 0.000 0.469 32 Q N 0.668 120.521 119.800 0.089 0.000 2.439 32 Q HA -0.059 4.281 4.340 0.000 0.000 0.211 32 Q C -0.431 175.517 176.000 -0.086 0.000 0.978 32 Q CA 0.552 56.363 55.803 0.014 0.000 0.897 32 Q CB -0.254 28.486 28.738 0.002 0.000 0.956 32 Q HN 0.461 nan 8.270 nan 0.000 0.483 33 D N -0.215 120.135 120.400 -0.084 0.000 2.383 33 D HA 0.195 4.835 4.640 0.000 0.000 0.252 33 D C 0.975 176.937 176.300 -0.563 0.000 1.166 33 D CA 0.898 54.696 54.000 -0.336 0.000 0.879 33 D CB 1.055 41.734 40.800 -0.202 0.000 1.164 33 D HN 0.308 nan 8.370 nan 0.000 0.462 34 G N 1.066 109.257 108.800 -1.014 0.000 2.179 34 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 34 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 34 G C 0.481 175.198 174.900 -0.305 0.000 0.990 34 G CA 0.107 44.709 45.100 -0.829 0.000 0.646 34 G HN 0.644 nan 8.290 nan 0.000 0.517 35 V N -0.510 119.279 119.914 -0.209 0.000 3.237 35 V HA 0.665 4.785 4.120 0.000 0.000 0.305 35 V C 1.458 177.557 176.094 0.009 0.000 1.096 35 V CA -0.642 61.633 62.300 -0.042 0.000 1.130 35 V CB 1.238 33.035 31.823 -0.043 0.000 1.048 35 V HN 0.613 nan 8.190 nan 0.000 0.484 36 V N 2.768 122.660 119.914 -0.036 0.000 2.740 36 V HA 0.130 4.250 4.120 0.000 0.000 0.303 36 V C 0.020 176.046 176.094 -0.114 0.000 1.054 36 V CA 0.249 62.400 62.300 -0.249 0.000 1.106 36 V CB 0.427 31.979 31.823 -0.453 0.000 0.957 36 V HN 0.772 nan 8.190 nan 0.000 0.486 37 F N 3.671 123.470 119.950 -0.251 0.000 2.415 37 F HA 0.351 4.878 4.527 0.000 0.000 0.348 37 F C 1.123 176.832 175.800 -0.152 0.000 1.119 37 F CA -0.272 57.604 58.000 -0.206 0.000 1.069 37 F CB 1.492 40.387 39.000 -0.176 0.000 1.124 37 F HN 0.585 nan 8.300 nan 0.000 0.472 38 Q N 2.674 122.028 119.800 -0.744 0.000 2.311 38 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 38 Q C 0.527 176.215 176.000 -0.521 0.000 0.954 38 Q CA 0.749 56.276 55.803 -0.461 0.000 0.885 38 Q CB -0.071 28.475 28.738 -0.320 0.000 0.963 38 Q HN 0.807 nan 8.270 nan 0.000 0.471 39 N N 0.486 118.525 118.700 -1.101 0.000 2.754 39 N HA -0.240 4.501 4.740 0.000 0.000 0.248 39 N C 0.502 175.799 175.510 -0.354 0.000 1.093 39 N CA 0.866 53.544 53.050 -0.620 0.000 0.699 39 N CB -0.782 37.549 38.487 -0.260 0.000 1.016 39 N HN 0.340 nan 8.380 nan 0.000 0.552 40 R N 0.113 120.381 120.500 -0.386 0.000 2.127 40 R HA -0.132 4.208 4.340 0.000 0.000 0.238 40 R C 0.815 177.037 176.300 -0.129 0.000 1.134 40 R CA 1.931 57.905 56.100 -0.210 0.000 0.975 40 R CB 0.004 30.180 30.300 -0.208 0.000 0.865 40 R HN 0.358 nan 8.270 nan 0.000 0.447 41 E N -0.096 120.036 120.200 -0.113 0.000 2.489 41 E HA 0.038 4.388 4.350 0.000 0.000 0.193 41 E C 0.276 176.851 176.600 -0.042 0.000 1.057 41 E CA 0.458 56.832 56.400 -0.044 0.000 0.866 41 E CB 0.594 30.304 29.700 0.017 0.000 0.916 41 E HN 0.230 nan 8.360 nan 0.000 0.500 42 S N -0.608 115.044 115.700 -0.080 0.000 3.641 42 S HA -0.198 4.272 4.470 0.000 0.000 0.346 42 S C 1.070 175.620 174.600 -0.082 0.000 1.074 42 S CA 0.450 58.601 58.200 -0.082 0.000 1.026 42 S CB -1.535 61.632 63.200 -0.056 0.000 0.908 42 S HN 0.228 nan 8.310 nan 0.000 0.479 43 V N 0.240 120.102 119.914 -0.088 0.000 2.379 43 V HA 0.046 4.167 4.120 0.000 0.000 0.245 43 V C 1.559 177.508 176.094 -0.241 0.000 1.044 43 V CA 1.764 64.018 62.300 -0.077 0.000 1.036 43 V CB -0.352 31.528 31.823 0.096 0.000 0.664 43 V HN 0.573 nan 8.190 nan 0.000 0.453 44 L N 0.021 120.981 121.223 -0.438 0.000 2.416 44 L HA 0.374 4.714 4.340 0.000 0.000 0.262 44 L C -2.283 174.447 176.870 -0.234 0.000 1.093 44 L CA -2.004 52.519 54.840 -0.529 0.000 0.801 44 L CB -0.086 41.364 42.059 -1.016 0.000 1.191 44 L HN 0.006 nan 8.230 nan 0.000 0.459 45 P HA -0.022 nan 4.420 nan 0.000 0.265 45 P C -0.725 176.577 177.300 0.003 0.000 1.187 45 P CA 0.056 63.138 63.100 -0.029 0.000 0.766 45 P CB 0.186 31.895 31.700 0.016 0.000 0.820 46 T N 4.632 119.163 114.554 -0.040 0.000 2.867 46 T HA 0.160 4.510 4.350 0.000 0.000 0.297 46 T C 0.140 174.757 174.700 -0.137 0.000 0.989 46 T CA 0.007 62.077 62.100 -0.051 0.000 1.159 46 T CB -0.128 68.709 68.868 -0.052 0.000 0.928 46 T HN 0.328 nan 8.240 nan 0.000 0.538 47 Q N 1.227 120.925 119.800 -0.169 0.000 2.553 47 Q HA 0.442 4.782 4.340 0.000 0.000 0.293 47 Q C -0.209 175.685 176.000 -0.176 0.000 1.038 47 Q CA -0.786 54.793 55.803 -0.374 0.000 0.777 47 Q CB 1.995 30.103 28.738 -1.050 0.000 1.487 47 Q HN 0.785 nan 8.270 nan 0.000 0.426 48 S N -0.241 115.397 115.700 -0.104 0.000 2.589 48 S HA 0.199 4.669 4.470 0.000 0.000 0.265 48 S C -0.030 174.602 174.600 0.054 0.000 1.342 48 S CA -0.512 57.695 58.200 0.011 0.000 1.005 48 S CB 0.179 63.406 63.200 0.045 0.000 0.909 48 S HN 0.505 nan 8.310 nan 0.000 0.555 49 Y N 1.488 121.772 120.300 -0.027 0.000 2.620 49 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 49 Y C 1.415 177.301 175.900 -0.024 0.000 1.186 49 Y CA 1.133 59.214 58.100 -0.031 0.000 1.467 49 Y CB -0.357 38.081 38.460 -0.038 0.000 1.262 49 Y HN 1.230 nan 8.280 nan 0.000 0.550 50 G N 4.011 112.386 108.800 -0.708 0.000 2.176 50 G HA2 -0.397 3.563 3.960 0.000 0.000 0.232 50 G HA3 -0.397 3.563 3.960 0.000 0.000 0.232 50 G C 0.644 175.353 174.900 -0.318 0.000 0.986 50 G CA 0.402 45.157 45.100 -0.573 0.000 0.643 50 G HN 0.784 nan 8.290 nan 0.000 0.522 51 Y N 0.494 120.568 120.300 -0.376 0.000 2.337 51 Y HA 0.435 4.985 4.550 0.001 0.000 0.293 51 Y C 0.950 176.571 175.900 -0.464 0.000 1.123 51 Y CA 0.944 58.807 58.100 -0.395 0.000 1.201 51 Y CB 0.186 38.298 38.460 -0.581 0.000 1.011 51 Y HN 0.281 nan 8.280 nan 0.000 0.545 52 Y N -0.171 120.116 120.300 -0.021 0.000 2.387 52 Y HA 0.477 5.027 4.550 -0.000 0.000 0.336 52 Y C -0.674 175.014 175.900 -0.353 0.000 1.067 52 Y CA -1.023 57.080 58.100 0.005 0.000 1.114 52 Y CB 1.129 39.708 38.460 0.199 0.000 1.208 52 Y HN -0.066 nan 8.280 nan 0.000 0.458 53 H N -0.218 119.004 119.070 0.253 0.000 2.768 53 H HA 0.382 4.938 4.556 0.000 0.000 0.371 53 H C -1.045 174.289 175.328 0.009 0.000 1.151 53 H CA -1.059 55.030 56.048 0.067 0.000 1.165 53 H CB 1.975 31.739 29.762 0.004 0.000 1.722 53 H HN 0.460 nan 8.280 nan 0.000 0.543 54 E N 2.364 122.506 120.200 -0.096 0.000 2.195 54 E HA 0.262 4.612 4.350 0.000 0.000 0.271 54 E C -1.555 174.734 176.600 -0.519 0.000 0.923 54 E CA -0.802 55.527 56.400 -0.120 0.000 0.790 54 E CB 1.147 30.846 29.700 -0.001 0.000 1.155 54 E HN 0.592 nan 8.360 nan 0.000 0.402 55 Y N 0.617 120.918 120.300 0.001 0.000 2.457 55 Y HA 0.261 4.811 4.550 0.000 0.000 0.343 55 Y C 0.307 176.214 175.900 0.011 0.000 0.994 55 Y CA -0.769 57.305 58.100 -0.044 0.000 1.031 55 Y CB 2.212 40.646 38.460 -0.043 0.000 1.246 55 Y HN 0.260 nan 8.280 nan 0.000 0.449 56 T N 2.491 117.140 114.554 0.159 0.000 2.918 56 T HA 0.339 4.689 4.350 0.000 0.000 0.302 56 T C -0.303 174.506 174.700 0.182 0.000 1.045 56 T CA -0.456 61.706 62.100 0.103 0.000 1.114 56 T CB 0.655 69.561 68.868 0.065 0.000 0.965 56 T HN 0.317 nan 8.240 nan 0.000 0.540 57 V N 4.097 124.091 119.914 0.133 0.000 2.313 57 V HA 0.298 4.418 4.120 0.000 0.000 0.278 57 V C 0.429 176.608 176.094 0.142 0.000 1.017 57 V CA -0.759 61.642 62.300 0.169 0.000 0.823 57 V CB 0.639 32.598 31.823 0.228 0.000 1.010 57 V HN 0.772 nan 8.190 nan 0.000 0.443 58 I N 3.881 124.555 120.570 0.175 0.000 2.683 58 I HA 0.038 4.209 4.170 0.000 0.000 0.286 58 I C 0.793 176.980 176.117 0.117 0.000 1.175 58 I CA 0.752 62.155 61.300 0.171 0.000 1.429 58 I CB 0.689 38.799 38.000 0.183 0.000 1.371 58 I HN 0.520 nan 8.210 nan 0.000 0.569 59 T N 8.002 122.615 114.554 0.097 0.000 2.762 59 T HA 0.252 4.603 4.350 0.000 0.000 0.303 59 T C -2.240 172.499 174.700 0.065 0.000 0.977 59 T CA -1.187 60.954 62.100 0.069 0.000 0.961 59 T CB 0.444 69.338 68.868 0.044 0.000 0.944 59 T HN 0.309 nan 8.240 nan 0.000 0.481 60 P HA 0.197 nan 4.420 nan 0.000 0.261 60 P C 1.129 178.452 177.300 0.038 0.000 1.183 60 P CA 0.832 63.959 63.100 0.044 0.000 0.761 60 P CB 0.265 31.985 31.700 0.034 0.000 0.785 61 G N 2.062 110.885 108.800 0.038 0.000 2.225 61 G HA2 -0.204 3.757 3.960 0.000 0.000 0.254 61 G HA3 -0.204 3.757 3.960 0.000 0.000 0.254 61 G C 0.447 175.368 174.900 0.036 0.000 0.988 61 G CA 0.011 45.130 45.100 0.031 0.000 0.625 61 G HN 0.870 nan 8.290 nan 0.000 0.527 62 A N -0.079 122.768 122.820 0.045 0.000 2.388 62 A HA 0.724 5.044 4.320 0.000 0.000 0.257 62 A C 1.257 178.877 177.584 0.060 0.000 1.095 62 A CA 0.786 52.850 52.037 0.045 0.000 0.791 62 A CB 0.288 19.316 19.000 0.046 0.000 1.029 62 A HN 0.463 nan 8.150 nan 0.000 0.489 63 R N 0.194 120.723 120.500 0.049 0.000 2.161 63 R HA 0.032 4.372 4.340 0.000 0.000 0.213 63 R C 0.977 177.322 176.300 0.075 0.000 1.055 63 R CA 1.323 57.457 56.100 0.056 0.000 0.996 63 R CB -0.160 30.163 30.300 0.039 0.000 0.901 63 R HN 0.879 nan 8.270 nan 0.000 0.456 64 T N -2.581 112.006 114.554 0.056 0.000 2.922 64 T HA 0.281 4.631 4.350 0.000 0.000 0.281 64 T C 0.855 175.570 174.700 0.025 0.000 1.005 64 T CA -0.908 61.215 62.100 0.040 0.000 0.982 64 T CB 1.761 70.630 68.868 0.002 0.000 1.158 64 T HN -0.082 nan 8.240 nan 0.000 0.566 65 R N 0.119 120.568 120.500 -0.084 0.000 2.339 65 R HA 0.209 4.549 4.340 0.000 0.000 0.199 65 R C 1.658 177.894 176.300 -0.107 0.000 1.018 65 R CA 0.641 56.604 56.100 -0.229 0.000 1.036 65 R CB -1.099 28.910 30.300 -0.485 0.000 0.899 65 R HN 0.999 nan 8.270 nan 0.000 0.473 66 G N 0.493 109.259 108.800 -0.057 0.000 2.564 66 G HA2 -0.421 3.539 3.960 0.000 0.000 0.273 66 G HA3 -0.421 3.539 3.960 0.000 0.000 0.273 66 G C 0.617 175.484 174.900 -0.054 0.000 1.242 66 G CA 0.671 45.744 45.100 -0.045 0.000 0.951 66 G HN 0.352 nan 8.290 nan 0.000 0.564 67 T N -1.985 112.527 114.554 -0.069 0.000 3.044 67 T HA 0.425 4.775 4.350 0.000 0.000 0.260 67 T C 0.929 175.495 174.700 -0.223 0.000 1.019 67 T CA 0.663 62.697 62.100 -0.109 0.000 0.921 67 T CB 0.176 68.985 68.868 -0.098 0.000 1.053 67 T HN 0.716 nan 8.240 nan 0.000 0.533 68 R N 1.501 121.895 120.500 -0.177 0.000 2.368 68 R HA 0.738 5.078 4.340 0.000 0.000 0.302 68 R C -0.335 175.824 176.300 -0.235 0.000 1.002 68 R CA -0.778 55.176 56.100 -0.243 0.000 0.929 68 R CB 0.889 31.176 30.300 -0.021 0.000 1.073 68 R HN 0.142 nan 8.270 nan 0.000 0.464 69 R N 2.275 122.558 120.500 -0.361 0.000 2.680 69 R HA 0.451 4.791 4.340 0.000 0.000 0.269 69 R C -0.886 175.354 176.300 -0.100 0.000 1.026 69 R CA -0.822 55.170 56.100 -0.179 0.000 0.889 69 R CB 1.637 31.815 30.300 -0.203 0.000 1.241 69 R HN 0.528 nan 8.270 nan 0.000 0.463 70 I N 2.860 123.490 120.570 0.100 0.000 2.378 70 I HA 0.358 4.528 4.170 0.000 0.000 0.291 70 I C -0.170 176.093 176.117 0.244 0.000 0.992 70 I CA -0.901 60.518 61.300 0.199 0.000 1.154 70 I CB 1.569 39.705 38.000 0.225 0.000 1.315 70 I HN 0.250 nan 8.210 nan 0.000 0.448 71 I N 5.697 126.413 120.570 0.243 0.000 2.330 71 I HA 0.274 4.444 4.170 0.000 0.000 0.289 71 I C -0.006 176.331 176.117 0.367 0.000 1.001 71 I CA -0.410 61.031 61.300 0.236 0.000 1.193 71 I CB 0.964 38.950 38.000 -0.023 0.000 1.345 71 I HN 0.518 nan 8.210 nan 0.000 0.461 72 C N 4.749 124.285 119.300 0.393 0.000 2.364 72 C HA 0.830 5.290 4.460 0.000 0.000 0.356 72 C C 1.008 176.239 174.990 0.402 0.000 1.201 72 C CA -0.310 58.899 59.018 0.318 0.000 2.227 72 C CB 1.197 29.082 27.740 0.243 0.000 2.387 72 C HN 0.967 nan 8.230 nan 0.000 0.546 73 G N 0.504 109.472 108.800 0.281 0.000 2.489 73 G HA2 0.469 4.429 3.960 0.000 0.000 0.327 73 G HA3 0.469 4.429 3.960 0.000 0.000 0.327 73 G C 0.109 174.792 174.900 -0.361 0.000 1.189 73 G CA -0.283 44.849 45.100 0.053 0.000 0.962 73 G HN 0.816 nan 8.290 nan 0.000 0.486 74 E N -0.264 119.304 120.200 -1.052 0.000 2.338 74 E HA 0.059 4.409 4.350 0.000 0.000 0.197 74 E C 1.622 178.051 176.600 -0.285 0.000 1.007 74 E CA 0.534 56.560 56.400 -0.624 0.000 0.849 74 E CB 0.141 29.430 29.700 -0.685 0.000 0.774 74 E HN 0.516 nan 8.360 nan 0.000 0.506 75 A N 1.133 123.858 122.820 -0.158 0.000 2.366 75 A HA 0.140 4.460 4.320 0.000 0.000 0.249 75 A C 0.315 177.887 177.584 -0.020 0.000 1.084 75 A CA -0.327 51.705 52.037 -0.008 0.000 0.794 75 A CB 0.331 19.391 19.000 0.101 0.000 1.034 75 A HN -0.013 nan 8.150 nan 0.000 0.491 76 T N 2.790 117.340 114.554 -0.007 0.000 2.831 76 T HA 0.178 4.528 4.350 0.000 0.000 0.291 76 T C 0.280 174.970 174.700 -0.016 0.000 0.981 76 T CA 0.845 62.938 62.100 -0.013 0.000 1.174 76 T CB 0.070 68.934 68.868 -0.006 0.000 0.929 76 T HN 0.688 nan 8.240 nan 0.000 0.532 77 Q N -0.099 119.684 119.800 -0.029 0.000 2.452 77 Q HA -0.201 4.139 4.340 0.000 0.000 0.248 77 Q C 0.099 176.057 176.000 -0.070 0.000 0.874 77 Q CA 0.984 56.761 55.803 -0.042 0.000 1.208 77 Q CB -1.607 27.110 28.738 -0.034 0.000 1.569 77 Q HN 0.921 nan 8.270 nan 0.000 0.579 78 E N 1.345 121.506 120.200 -0.065 0.000 1.996 78 E HA 0.178 4.529 4.350 0.000 0.000 0.280 78 E C -0.768 175.710 176.600 -0.203 0.000 1.092 78 E CA 0.026 56.349 56.400 -0.130 0.000 0.862 78 E CB 0.466 30.190 29.700 0.040 0.000 1.066 78 E HN 0.038 nan 8.360 nan 0.000 0.396 79 D N 4.009 124.178 120.400 -0.385 0.000 2.964 79 D HA 0.184 4.824 4.640 0.000 0.000 0.234 79 D C -1.207 174.880 176.300 -0.356 0.000 1.223 79 D CA -0.435 53.434 54.000 -0.217 0.000 0.889 79 D CB 1.293 42.061 40.800 -0.053 0.000 1.609 79 D HN 0.357 nan 8.370 nan 0.000 0.523 80 Y N 0.566 120.958 120.300 0.153 0.000 2.429 80 Y HA 0.360 4.910 4.550 0.000 0.000 0.342 80 Y C -0.503 175.540 175.900 0.239 0.000 1.004 80 Y CA -1.059 57.156 58.100 0.193 0.000 1.075 80 Y CB 1.700 40.262 38.460 0.170 0.000 1.214 80 Y HN 0.339 nan 8.280 nan 0.000 0.455 81 Y N 1.478 121.932 120.300 0.258 0.000 2.360 81 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 81 Y C -0.328 175.606 175.900 0.056 0.000 1.039 81 Y CA -0.585 57.593 58.100 0.129 0.000 1.109 81 Y CB 1.724 40.220 38.460 0.061 0.000 1.201 81 Y HN 0.618 nan 8.280 nan 0.000 0.458 82 T N 3.703 117.779 114.554 -0.797 0.000 2.848 82 T HA 0.473 4.823 4.350 0.000 0.000 0.285 82 T C 0.432 174.495 174.700 -1.062 0.000 0.995 82 T CA -0.097 61.475 62.100 -0.879 0.000 0.970 82 T CB 0.708 68.963 68.868 -1.021 0.000 0.976 82 T HN 0.900 nan 8.240 nan 0.000 0.441 83 G N 2.244 110.635 108.800 -0.681 0.000 3.159 83 G HA2 0.199 4.159 3.960 0.000 0.000 0.232 83 G HA3 0.199 4.159 3.960 0.000 0.000 0.232 83 G C 0.301 175.046 174.900 -0.257 0.000 1.116 83 G CA -0.088 44.790 45.100 -0.370 0.000 0.767 83 G HN 0.771 nan 8.290 nan 0.000 0.547 84 D N -1.838 118.374 120.400 -0.313 0.000 2.740 84 D HA 0.059 4.699 4.640 0.000 0.000 0.301 84 D C 0.414 176.600 176.300 -0.190 0.000 1.408 84 D CA -1.070 52.807 54.000 -0.204 0.000 0.808 84 D CB -1.308 39.403 40.800 -0.148 0.000 1.128 84 D HN 0.204 nan 8.370 nan 0.000 0.465 85 H N 1.426 120.210 119.070 -0.476 0.000 2.680 85 H HA -0.288 4.268 4.556 0.000 0.000 0.328 85 H C -0.627 174.345 175.328 -0.593 0.000 1.139 85 H CA 1.282 56.927 56.048 -0.673 0.000 1.124 85 H CB -1.488 28.057 29.762 -0.361 0.000 1.584 85 H HN 0.388 nan 8.280 nan 0.000 0.410 86 Y N -3.226 116.811 120.300 -0.438 0.000 4.841 86 Y HA -0.367 4.183 4.550 0.000 0.000 0.242 86 Y C 1.745 177.477 175.900 -0.280 0.000 1.002 86 Y CA 1.371 59.227 58.100 -0.406 0.000 2.011 86 Y CB -2.106 36.377 38.460 0.039 0.000 1.554 86 Y HN 0.490 nan 8.280 nan 0.000 0.618 87 A N -0.062 122.654 122.820 -0.174 0.000 1.872 87 A HA 0.179 4.499 4.320 0.000 0.000 0.214 87 A C 1.470 178.987 177.584 -0.112 0.000 1.187 87 A CA 1.943 53.942 52.037 -0.063 0.000 0.614 87 A CB -0.278 18.691 19.000 -0.052 0.000 0.826 87 A HN 0.745 nan 8.150 nan 0.000 0.442 88 T N -4.188 110.164 114.554 -0.336 0.000 2.906 88 T HA 0.703 5.053 4.350 0.000 0.000 0.295 88 T C -0.905 173.481 174.700 -0.524 0.000 1.075 88 T CA -0.729 61.245 62.100 -0.209 0.000 1.005 88 T CB 1.582 70.401 68.868 -0.081 0.000 1.136 88 T HN 0.129 nan 8.240 nan 0.000 0.498 89 F N -0.132 119.814 119.950 -0.006 0.000 2.601 89 F HA 0.721 5.248 4.527 0.000 0.000 0.309 89 F C 0.049 175.921 175.800 0.121 0.000 1.089 89 F CA -0.782 57.234 58.000 0.027 0.000 0.940 89 F CB 2.813 41.788 39.000 -0.042 0.000 1.273 89 F HN 0.699 nan 8.300 nan 0.000 0.450 90 S N 2.178 118.115 115.700 0.394 0.000 2.536 90 S HA 0.539 5.009 4.470 0.000 0.000 0.287 90 S C -1.230 173.582 174.600 0.354 0.000 1.101 90 S CA -0.687 57.699 58.200 0.309 0.000 0.950 90 S CB 1.925 65.258 63.200 0.222 0.000 1.056 90 S HN 0.534 nan 8.310 nan 0.000 0.481 91 L N 3.261 124.638 121.223 0.256 0.000 2.380 91 L HA 0.465 4.805 4.340 0.000 0.000 0.273 91 L C -0.875 176.014 176.870 0.031 0.000 1.138 91 L CA -0.256 54.620 54.840 0.061 0.000 0.832 91 L CB 0.506 42.579 42.059 0.023 0.000 1.124 91 L HN 0.650 nan 8.230 nan 0.000 0.454 92 I N 3.736 124.287 120.570 -0.032 0.000 2.365 92 I HA 0.106 4.276 4.170 0.000 0.000 0.291 92 I C -0.116 175.979 176.117 -0.036 0.000 1.004 92 I CA -0.219 61.073 61.300 -0.012 0.000 1.311 92 I CB 1.265 39.266 38.000 0.001 0.000 1.401 92 I HN 0.462 nan 8.210 nan 0.000 0.491 93 D N 5.925 126.312 120.400 -0.022 0.000 2.412 93 D HA 0.151 4.791 4.640 0.000 0.000 0.224 93 D C 0.502 176.786 176.300 -0.026 0.000 1.093 93 D CA -0.198 53.788 54.000 -0.023 0.000 0.850 93 D CB 1.170 41.963 40.800 -0.012 0.000 1.046 93 D HN 0.478 nan 8.370 nan 0.000 0.507 94 Q N 1.243 121.027 119.800 -0.028 0.000 2.472 94 Q HA -0.040 4.300 4.340 0.000 0.000 0.208 94 Q C 1.480 177.467 176.000 -0.022 0.000 0.958 94 Q CA 0.808 56.596 55.803 -0.027 0.000 0.932 94 Q CB 0.277 28.998 28.738 -0.027 0.000 1.007 94 Q HN 0.558 nan 8.270 nan 0.000 0.508 95 T N -3.084 111.458 114.554 -0.019 0.000 3.129 95 T HA 0.092 4.442 4.350 0.000 0.000 0.251 95 T C 0.784 175.475 174.700 -0.015 0.000 1.117 95 T CA 0.017 62.108 62.100 -0.016 0.000 1.034 95 T CB -0.359 68.502 68.868 -0.012 0.000 0.968 95 T HN 0.372 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.589 118.600 -0.018 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568