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 2ii8_1_D DATA FIRST_RESID 2 DATA SEQUENCE LSIGRTCWAI AEGYIPPYGN GPEXXXXXHE TVCILNAGDE DAHVEITIYY DATA SEQUENCE SDKEPVGPYR LTVPARRTKH VRFNDLNDPA PIPHDTDFAS VIQSNVPIVV DATA SEQUENCE QHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.882 176.870 0.019 0.000 1.165 2 L CA 0.000 54.849 54.840 0.014 0.000 0.813 2 L CB 0.000 42.065 42.059 0.010 0.000 0.961 3 S N 1.393 117.106 115.700 0.022 0.000 2.488 3 S HA 0.850 5.320 4.470 0.000 0.000 0.310 3 S C -0.488 174.136 174.600 0.040 0.000 1.093 3 S CA -0.356 57.861 58.200 0.028 0.000 1.129 3 S CB -0.647 62.567 63.200 0.022 0.000 0.989 3 S HN 0.275 nan 8.310 nan 0.000 0.479 4 I N 3.362 123.965 120.570 0.055 0.000 2.533 4 I HA 0.764 4.934 4.170 0.000 0.000 0.290 4 I C 0.559 176.750 176.117 0.124 0.000 1.056 4 I CA -0.646 60.699 61.300 0.076 0.000 1.057 4 I CB 1.833 39.873 38.000 0.067 0.000 1.240 4 I HN 0.765 nan 8.210 nan 0.000 0.423 5 G N 5.051 113.951 108.800 0.165 0.000 2.378 5 G HA2 0.019 3.979 3.960 0.000 0.000 0.198 5 G HA3 0.019 3.979 3.960 0.000 0.000 0.198 5 G C -1.160 173.875 174.900 0.225 0.000 1.223 5 G CA -0.537 44.755 45.100 0.320 0.000 1.088 5 G HN 0.920 nan 8.290 nan 0.000 0.530 6 R N -2.399 118.294 120.500 0.321 0.000 2.766 6 R HA 0.738 5.078 4.340 0.000 0.000 0.270 6 R C 0.847 177.238 176.300 0.151 0.000 1.035 6 R CA -0.033 56.097 56.100 0.050 0.000 0.911 6 R CB 0.897 31.018 30.300 -0.299 0.000 1.243 6 R HN 1.024 nan 8.270 nan 0.000 0.460 7 T N -3.422 111.156 114.554 0.040 0.000 3.100 7 T HA 0.121 4.471 4.350 0.000 0.000 0.253 7 T C 0.526 175.286 174.700 0.101 0.000 1.118 7 T CA 0.008 62.165 62.100 0.095 0.000 1.058 7 T CB -0.314 68.585 68.868 0.052 0.000 0.953 7 T HN 0.486 nan 8.240 nan 0.000 0.515 8 C N 0.914 120.190 119.300 -0.039 0.000 2.642 8 C HA 0.738 5.198 4.460 0.000 0.000 0.344 8 C C -2.145 172.735 174.990 -0.183 0.000 1.110 8 C CA -1.351 57.667 59.018 -0.000 0.000 1.298 8 C CB -0.108 27.622 27.740 -0.017 0.000 1.827 8 C HN 0.602 nan 8.230 nan 0.000 0.467 9 W N 3.968 125.287 121.300 0.032 0.000 2.936 9 W HA 0.714 5.374 4.660 0.000 0.000 0.338 9 W C -0.218 176.317 176.519 0.026 0.000 1.121 9 W CA -0.230 57.130 57.345 0.026 0.000 1.209 9 W CB 2.083 31.563 29.460 0.033 0.000 1.420 9 W HN 0.989 nan 8.180 nan 0.000 0.516 10 A N 3.208 126.155 122.820 0.212 0.000 2.371 10 A HA 0.883 5.203 4.320 0.000 0.000 0.311 10 A C -1.406 176.234 177.584 0.094 0.000 1.068 10 A CA -0.746 51.359 52.037 0.113 0.000 0.744 10 A CB 0.865 19.870 19.000 0.009 0.000 1.239 10 A HN 0.614 nan 8.150 nan 0.000 0.435 11 I N 2.529 123.125 120.570 0.044 0.000 2.382 11 I HA 0.344 4.514 4.170 0.000 0.000 0.285 11 I C 1.160 177.192 176.117 -0.142 0.000 1.007 11 I CA -0.456 60.804 61.300 -0.066 0.000 1.142 11 I CB 1.970 39.899 38.000 -0.119 0.000 1.289 11 I HN 0.793 nan 8.210 nan 0.000 0.453 12 A N 4.446 127.181 122.820 -0.142 0.000 2.167 12 A HA -0.001 4.319 4.320 0.000 0.000 0.214 12 A C 0.817 178.280 177.584 -0.201 0.000 1.151 12 A CA 1.053 53.002 52.037 -0.146 0.000 0.735 12 A CB -0.154 18.785 19.000 -0.102 0.000 0.802 12 A HN 0.682 nan 8.150 nan 0.000 0.467 13 E N -1.002 119.028 120.200 -0.283 0.000 2.256 13 E HA 0.601 4.951 4.350 0.000 0.000 0.267 13 E C -0.460 175.802 176.600 -0.564 0.000 0.892 13 E CA -0.107 56.094 56.400 -0.330 0.000 0.775 13 E CB 1.680 31.269 29.700 -0.185 0.000 1.207 13 E HN 0.348 nan 8.360 nan 0.000 0.420 14 G N 2.247 110.587 108.800 -0.767 0.000 2.716 14 G HA2 0.477 4.437 3.960 0.000 0.000 0.299 14 G HA3 0.477 4.437 3.960 0.000 0.000 0.299 14 G C -2.270 171.926 174.900 -1.172 0.000 1.450 14 G CA -0.621 43.633 45.100 -1.411 0.000 0.968 14 G HN 0.437 nan 8.290 nan 0.000 0.566 15 Y N 1.953 121.860 120.300 -0.655 0.000 2.376 15 Y HA 0.570 5.120 4.550 0.000 0.000 0.321 15 Y C -1.378 174.572 175.900 0.084 0.000 1.189 15 Y CA -0.995 57.025 58.100 -0.133 0.000 1.069 15 Y CB 1.344 39.741 38.460 -0.104 0.000 1.292 15 Y HN 0.575 nan 8.280 nan 0.000 0.430 16 I N 9.107 129.505 120.570 -0.286 0.000 2.330 16 I HA 0.404 4.574 4.170 0.000 0.000 0.289 16 I C -2.275 173.521 176.117 -0.536 0.000 1.001 16 I CA -2.109 59.007 61.300 -0.307 0.000 1.193 16 I CB 1.437 39.182 38.000 -0.425 0.000 1.345 16 I HN 0.365 nan 8.210 nan 0.000 0.461 17 P HA 0.209 nan 4.420 nan 0.000 0.274 17 P C -2.638 174.738 177.300 0.126 0.000 1.237 17 P CA -1.867 61.256 63.100 0.039 0.000 0.793 17 P CB -0.091 31.769 31.700 0.268 0.000 0.977 18 P HA 0.180 nan 4.420 nan 0.000 0.256 18 P C -0.233 177.100 177.300 0.056 0.000 1.689 18 P CA -0.245 62.890 63.100 0.058 0.000 1.124 18 P CB -0.977 30.744 31.700 0.035 0.000 1.766 19 Y N 1.437 121.817 120.300 0.133 0.000 2.470 19 Y HA 0.480 5.031 4.550 0.000 0.000 0.284 19 Y C 1.108 177.045 175.900 0.062 0.000 1.188 19 Y CA -0.204 57.950 58.100 0.089 0.000 1.269 19 Y CB -0.601 37.913 38.460 0.090 0.000 1.094 19 Y HN 0.446 nan 8.280 nan 0.000 0.518 20 G N 1.725 110.404 108.800 -0.202 0.000 2.593 20 G HA2 -0.374 3.586 3.960 0.000 0.000 0.237 20 G HA3 -0.374 3.586 3.960 0.000 0.000 0.237 20 G C 0.161 175.005 174.900 -0.094 0.000 1.312 20 G CA 0.305 45.336 45.100 -0.115 0.000 0.896 20 G HN 0.520 nan 8.290 nan 0.000 0.574 21 N N 0.730 119.431 118.700 0.001 0.000 2.373 21 N HA 0.339 5.079 4.740 0.000 0.000 0.181 21 N C 1.565 177.128 175.510 0.089 0.000 1.082 21 N CA 0.559 53.620 53.050 0.018 0.000 0.885 21 N CB 0.266 38.749 38.487 -0.006 0.000 0.977 21 N HN 0.840 nan 8.380 nan 0.000 0.462 22 G N 1.536 110.416 108.800 0.133 0.000 2.525 22 G HA2 0.200 4.160 3.960 0.000 0.000 0.276 22 G HA3 0.200 4.160 3.960 0.000 0.000 0.276 22 G C -2.031 172.989 174.900 0.201 0.000 1.388 22 G CA -0.614 44.568 45.100 0.135 0.000 1.050 22 G HN -0.022 nan 8.290 nan 0.000 0.520 23 P HA 0.184 nan 4.420 nan 0.000 0.274 23 P C -0.051 177.208 177.300 -0.070 0.000 1.246 23 P CA -0.303 62.843 63.100 0.076 0.000 0.795 23 P CB 0.981 32.695 31.700 0.024 0.000 1.006 31 E N 2.899 123.184 120.200 0.142 0.000 2.161 31 E HA 0.265 4.615 4.350 0.000 0.000 0.263 31 E C -0.706 176.088 176.600 0.323 0.000 1.185 31 E CA 0.228 56.780 56.400 0.253 0.000 0.938 31 E CB 0.312 30.226 29.700 0.356 0.000 1.023 31 E HN 0.632 nan 8.360 nan 0.000 0.433 32 T N 4.131 118.807 114.554 0.205 0.000 2.879 32 T HA 0.343 4.693 4.350 0.000 0.000 0.290 32 T C -0.826 173.847 174.700 -0.045 0.000 0.993 32 T CA -0.752 61.374 62.100 0.043 0.000 0.975 32 T CB 1.216 70.160 68.868 0.126 0.000 0.981 32 T HN 0.161 nan 8.240 nan 0.000 0.439 33 V N 2.680 122.452 119.914 -0.236 0.000 2.385 33 V HA 0.250 4.370 4.120 0.000 0.000 0.269 33 V C 0.413 176.366 176.094 -0.235 0.000 1.043 33 V CA -0.885 61.296 62.300 -0.199 0.000 0.906 33 V CB 0.177 31.822 31.823 -0.297 0.000 0.995 33 V HN 1.035 nan 8.190 nan 0.000 0.467 34 C N 6.817 125.950 119.300 -0.278 0.000 2.347 34 C HA 0.624 5.084 4.460 0.000 0.000 0.353 34 C C 0.311 175.160 174.990 -0.235 0.000 1.273 34 C CA -0.668 58.140 59.018 -0.349 0.000 1.861 34 C CB -0.619 26.793 27.740 -0.546 0.000 2.420 34 C HN 0.717 nan 8.230 nan 0.000 0.542 35 I N 4.034 124.517 120.570 -0.144 0.000 2.436 35 I HA 0.414 4.584 4.170 0.000 0.000 0.289 35 I C -0.484 175.586 176.117 -0.078 0.000 1.010 35 I CA -0.498 60.714 61.300 -0.148 0.000 1.098 35 I CB 1.472 39.407 38.000 -0.109 0.000 1.266 35 I HN 0.434 nan 8.210 nan 0.000 0.434 36 L N 6.974 128.138 121.223 -0.098 0.000 2.307 36 L HA 0.469 4.809 4.340 0.000 0.000 0.284 36 L C -0.545 176.308 176.870 -0.028 0.000 1.023 36 L CA 0.047 54.861 54.840 -0.043 0.000 0.810 36 L CB 1.399 43.435 42.059 -0.038 0.000 1.231 36 L HN 0.638 nan 8.230 nan 0.000 0.423 37 N N 3.822 122.517 118.700 -0.008 0.000 2.558 37 N HA 0.448 5.188 4.740 0.000 0.000 0.242 37 N C 0.103 175.617 175.510 0.006 0.000 0.979 37 N CA 0.079 53.132 53.050 0.004 0.000 0.931 37 N CB 1.463 39.952 38.487 0.005 0.000 1.122 37 N HN 0.873 nan 8.380 nan 0.000 0.508 38 A N 2.585 125.413 122.820 0.013 0.000 2.251 38 A HA 0.268 4.588 4.320 0.000 0.000 0.209 38 A C 1.005 178.596 177.584 0.011 0.000 1.187 38 A CA -0.080 51.964 52.037 0.012 0.000 0.823 38 A CB -0.032 18.977 19.000 0.016 0.000 0.846 38 A HN 0.618 nan 8.150 nan 0.000 0.486 39 G N -1.408 107.399 108.800 0.011 0.000 2.557 39 G HA2 0.390 4.350 3.960 0.000 0.000 0.292 39 G HA3 0.390 4.350 3.960 0.000 0.000 0.292 39 G C -0.213 174.688 174.900 0.001 0.000 1.237 39 G CA -0.198 44.907 45.100 0.008 0.000 0.978 39 G HN 0.079 nan 8.290 nan 0.000 0.498 40 D N -1.176 119.223 120.400 -0.002 0.000 2.339 40 D HA 0.084 4.724 4.640 0.000 0.000 0.217 40 D C 0.495 176.789 176.300 -0.010 0.000 1.050 40 D CA 0.432 54.430 54.000 -0.004 0.000 0.856 40 D CB 0.716 41.514 40.800 -0.002 0.000 0.922 40 D HN 0.542 nan 8.370 nan 0.000 0.518 41 E N 1.078 121.266 120.200 -0.020 0.000 2.222 41 E HA 0.152 4.502 4.350 0.000 0.000 0.267 41 E C -0.942 175.624 176.600 -0.057 0.000 0.884 41 E CA -0.785 55.591 56.400 -0.040 0.000 0.764 41 E CB 1.424 31.093 29.700 -0.052 0.000 1.169 41 E HN -0.252 nan 8.360 nan 0.000 0.413 42 D N 1.937 122.296 120.400 -0.067 0.000 2.506 42 D HA 0.119 4.760 4.640 0.000 0.000 0.234 42 D C -0.664 175.533 176.300 -0.173 0.000 1.143 42 D CA 0.492 54.452 54.000 -0.067 0.000 0.871 42 D CB 1.019 41.822 40.800 0.005 0.000 1.190 42 D HN 0.455 nan 8.370 nan 0.000 0.459 43 A N 3.213 125.993 122.820 -0.067 0.000 2.249 43 A HA 0.271 4.591 4.320 0.000 0.000 0.314 43 A C -0.639 176.993 177.584 0.080 0.000 1.290 43 A CA -0.685 51.320 52.037 -0.052 0.000 0.893 43 A CB 0.260 19.269 19.000 0.014 0.000 1.165 43 A HN 0.453 nan 8.150 nan 0.000 0.530 44 H N 2.530 121.622 119.070 0.036 0.000 2.969 44 H HA 0.303 4.859 4.556 0.000 0.000 0.269 44 H C -0.166 175.191 175.328 0.049 0.000 1.223 44 H CA -0.390 55.681 56.048 0.037 0.000 1.400 44 H CB 0.142 29.924 29.762 0.033 0.000 1.500 44 H HN 0.281 nan 8.280 nan 0.000 0.486 45 V N 3.920 123.934 119.914 0.166 0.000 2.546 45 V HA 0.150 4.270 4.120 0.000 0.000 0.284 45 V C 0.596 176.764 176.094 0.123 0.000 1.050 45 V CA -0.471 61.904 62.300 0.125 0.000 0.981 45 V CB 1.365 33.243 31.823 0.092 0.000 0.990 45 V HN 0.685 nan 8.190 nan 0.000 0.474 46 E N 4.828 125.105 120.200 0.129 0.000 2.185 46 E HA 0.526 4.876 4.350 0.000 0.000 0.261 46 E C -1.172 175.526 176.600 0.163 0.000 0.879 46 E CA -0.450 56.032 56.400 0.136 0.000 0.756 46 E CB 2.363 32.133 29.700 0.116 0.000 1.152 46 E HN 0.527 nan 8.360 nan 0.000 0.416 47 I N 1.945 122.635 120.570 0.201 0.000 2.437 47 I HA 0.318 4.488 4.170 0.000 0.000 0.298 47 I C -0.017 176.273 176.117 0.288 0.000 0.984 47 I CA -0.476 60.962 61.300 0.229 0.000 1.214 47 I CB 1.835 39.948 38.000 0.189 0.000 1.365 47 I HN 0.330 nan 8.210 nan 0.000 0.469 48 T N 6.035 120.736 114.554 0.245 0.000 2.841 48 T HA 0.545 4.895 4.350 0.000 0.000 0.283 48 T C -0.341 174.436 174.700 0.127 0.000 1.000 48 T CA -0.438 61.761 62.100 0.164 0.000 0.977 48 T CB 1.661 70.583 68.868 0.089 0.000 0.979 48 T HN 0.170 nan 8.240 nan 0.000 0.446 49 I N 3.322 123.891 120.570 -0.002 0.000 2.378 49 I HA 0.404 4.574 4.170 0.000 0.000 0.291 49 I C -0.813 175.094 176.117 -0.351 0.000 0.992 49 I CA -0.910 60.325 61.300 -0.108 0.000 1.154 49 I CB 1.009 38.889 38.000 -0.199 0.000 1.315 49 I HN 0.638 nan 8.210 nan 0.000 0.448 50 Y N 5.721 125.875 120.300 -0.243 0.000 2.446 50 Y HA 0.554 5.105 4.550 0.000 0.000 0.338 50 Y C -0.380 175.279 175.900 -0.401 0.000 1.055 50 Y CA -0.377 57.612 58.100 -0.185 0.000 1.101 50 Y CB 1.676 40.103 38.460 -0.054 0.000 1.221 50 Y HN 0.349 nan 8.280 nan 0.000 0.460 51 Y N -1.159 119.269 120.300 0.214 0.000 2.633 51 Y HA 0.243 4.793 4.550 0.000 0.000 0.339 51 Y C 1.136 177.115 175.900 0.133 0.000 1.045 51 Y CA -0.845 57.351 58.100 0.160 0.000 1.098 51 Y CB 1.819 40.342 38.460 0.105 0.000 1.296 51 Y HN 0.554 nan 8.280 nan 0.000 0.494 52 S N -1.036 114.831 115.700 0.278 0.000 2.461 52 S HA -0.094 4.376 4.470 0.000 0.000 0.228 52 S C 0.372 175.058 174.600 0.143 0.000 1.005 52 S CA 1.406 59.707 58.200 0.168 0.000 0.942 52 S CB -0.238 63.039 63.200 0.128 0.000 0.776 52 S HN 0.784 nan 8.310 nan 0.000 0.514 53 D N 0.172 120.666 120.400 0.157 0.000 2.594 53 D HA 0.216 4.856 4.640 0.000 0.000 0.256 53 D C -0.124 176.221 176.300 0.074 0.000 1.393 53 D CA -0.463 53.594 54.000 0.094 0.000 0.797 53 D CB -0.200 40.638 40.800 0.063 0.000 1.110 53 D HN 0.657 nan 8.370 nan 0.000 0.495 54 K N -0.854 119.614 120.400 0.113 0.000 2.556 54 K HA 0.449 4.770 4.320 0.000 0.000 0.274 54 K C -0.566 176.113 176.600 0.133 0.000 0.966 54 K CA -0.911 55.421 56.287 0.076 0.000 0.865 54 K CB 1.662 34.152 32.500 -0.017 0.000 1.444 54 K HN -0.315 nan 8.250 nan 0.000 0.433 55 E N 1.891 122.141 120.200 0.083 0.000 2.436 55 E HA 0.080 4.430 4.350 0.000 0.000 0.262 55 E C -1.970 174.679 176.600 0.082 0.000 1.063 55 E CA -1.141 55.303 56.400 0.073 0.000 0.944 55 E CB -0.042 29.678 29.700 0.034 0.000 0.950 55 E HN 0.459 nan 8.360 nan 0.000 0.444 56 P HA 0.116 nan 4.420 nan 0.000 0.274 56 P C -0.519 176.736 177.300 -0.075 0.000 1.246 56 P CA -0.259 62.723 63.100 -0.197 0.000 0.795 56 P CB 0.651 31.903 31.700 -0.745 0.000 1.006 57 V N 0.668 120.575 119.914 -0.011 0.000 2.540 57 V HA 0.829 4.949 4.120 0.000 0.000 0.302 57 V C 0.659 176.780 176.094 0.045 0.000 1.035 57 V CA 0.296 62.626 62.300 0.049 0.000 0.873 57 V CB 0.980 32.919 31.823 0.192 0.000 0.992 57 V HN 1.116 nan 8.190 nan 0.000 0.428 58 G N 5.256 114.001 108.800 -0.093 0.000 2.352 58 G HA2 0.343 4.303 3.960 0.000 0.000 0.283 58 G HA3 0.343 4.303 3.960 0.000 0.000 0.283 58 G C -3.323 171.506 174.900 -0.118 0.000 1.308 58 G CA -0.595 44.414 45.100 -0.151 0.000 0.892 58 G HN 0.591 nan 8.290 nan 0.000 0.504 59 P HA 0.460 nan 4.420 nan 0.000 0.280 59 P C -1.408 175.853 177.300 -0.065 0.000 1.244 59 P CA -0.105 62.994 63.100 -0.001 0.000 0.784 59 P CB 0.470 32.189 31.700 0.032 0.000 0.913 60 Y N 1.976 122.294 120.300 0.030 0.000 2.452 60 Y HA 0.257 4.807 4.550 0.000 0.000 0.348 60 Y C 1.479 177.398 175.900 0.031 0.000 0.985 60 Y CA -0.008 58.110 58.100 0.030 0.000 1.214 60 Y CB 0.691 39.176 38.460 0.042 0.000 1.136 60 Y HN 0.112 nan 8.280 nan 0.000 0.523 61 R N 4.492 125.067 120.500 0.124 0.000 2.428 61 R HA 0.785 5.125 4.340 0.000 0.000 0.294 61 R C -1.211 175.133 176.300 0.074 0.000 1.000 61 R CA -0.915 55.234 56.100 0.082 0.000 0.960 61 R CB 1.110 31.427 30.300 0.028 0.000 1.076 61 R HN 0.678 nan 8.270 nan 0.000 0.475 62 L N -2.270 118.993 121.223 0.067 0.000 2.775 62 L HA 0.578 4.918 4.340 0.000 0.000 0.263 62 L C -0.918 175.993 176.870 0.069 0.000 1.017 62 L CA -0.819 54.052 54.840 0.052 0.000 0.891 62 L CB 2.218 44.305 42.059 0.047 0.000 1.482 62 L HN 0.314 nan 8.230 nan 0.000 0.410 63 T N 0.928 115.521 114.554 0.065 0.000 2.807 63 T HA 0.710 5.061 4.350 0.000 0.000 0.279 63 T C -0.776 173.970 174.700 0.077 0.000 0.993 63 T CA -0.474 61.695 62.100 0.115 0.000 0.970 63 T CB 1.769 70.713 68.868 0.127 0.000 0.950 63 T HN 0.515 nan 8.240 nan 0.000 0.441 64 V N 6.557 126.517 119.914 0.076 0.000 2.334 64 V HA 0.335 4.455 4.120 0.000 0.000 0.281 64 V C -2.233 173.884 176.094 0.038 0.000 1.016 64 V CA -2.197 60.127 62.300 0.040 0.000 0.832 64 V CB 0.966 32.802 31.823 0.021 0.000 0.999 64 V HN 0.674 nan 8.190 nan 0.000 0.439 65 P HA 0.152 nan 4.420 nan 0.000 0.270 65 P C 0.008 177.315 177.300 0.011 0.000 1.223 65 P CA -0.071 63.045 63.100 0.027 0.000 0.785 65 P CB 0.510 32.223 31.700 0.021 0.000 0.923 66 A N 2.907 125.730 122.820 0.006 0.000 2.598 66 A HA -0.095 4.225 4.320 0.000 0.000 0.239 66 A C 0.591 178.176 177.584 0.001 0.000 1.032 66 A CA 0.377 52.414 52.037 -0.000 0.000 0.760 66 A CB -1.032 17.968 19.000 -0.001 0.000 0.946 66 A HN 0.682 nan 8.150 nan 0.000 0.512 67 R N -0.060 120.441 120.500 0.001 0.000 3.422 67 R HA -0.150 4.190 4.340 0.000 0.000 0.267 67 R C -0.360 175.939 176.300 -0.002 0.000 1.074 67 R CA 0.999 57.099 56.100 0.000 0.000 0.718 67 R CB -1.330 28.970 30.300 -0.000 0.000 1.157 67 R HN 0.728 nan 8.270 nan 0.000 0.440 68 R N -0.898 119.601 120.500 -0.002 0.000 2.799 68 R HA 0.498 4.838 4.340 0.000 0.000 0.270 68 R C -0.189 176.108 176.300 -0.004 0.000 1.010 68 R CA -0.719 55.378 56.100 -0.006 0.000 0.916 68 R CB 1.796 32.092 30.300 -0.006 0.000 1.228 68 R HN 0.065 nan 8.270 nan 0.000 0.469 69 T N -0.067 114.482 114.554 -0.008 0.000 2.940 69 T HA 0.623 4.973 4.350 0.000 0.000 0.288 69 T C -1.129 173.577 174.700 0.010 0.000 1.033 69 T CA -0.564 61.542 62.100 0.011 0.000 1.033 69 T CB 1.214 70.102 68.868 0.033 0.000 1.079 69 T HN 0.448 nan 8.240 nan 0.000 0.496 70 K N 1.702 122.139 120.400 0.061 0.000 2.535 70 K HA 0.327 4.647 4.320 0.000 0.000 0.251 70 K C -1.366 175.345 176.600 0.184 0.000 0.942 70 K CA -0.644 55.677 56.287 0.056 0.000 0.798 70 K CB 1.089 33.597 32.500 0.013 0.000 1.267 70 K HN 0.785 nan 8.250 nan 0.000 0.434 71 H N 2.190 121.203 119.070 -0.095 0.000 2.519 71 H HA 0.299 4.855 4.556 0.000 0.000 0.316 71 H C -0.753 174.500 175.328 -0.126 0.000 1.065 71 H CA -1.083 54.896 56.048 -0.115 0.000 1.264 71 H CB 1.603 31.287 29.762 -0.129 0.000 1.413 71 H HN 0.074 nan 8.280 nan 0.000 0.465 72 V N 5.458 125.333 119.914 -0.065 0.000 2.347 72 V HA 0.204 4.324 4.120 0.000 0.000 0.280 72 V C 0.400 176.370 176.094 -0.206 0.000 1.021 72 V CA -0.701 61.514 62.300 -0.142 0.000 0.847 72 V CB 1.127 32.825 31.823 -0.208 0.000 0.990 72 V HN 0.729 nan 8.190 nan 0.000 0.444 73 R N 3.280 123.712 120.500 -0.114 0.000 2.298 73 R HA 0.294 4.634 4.340 0.000 0.000 0.310 73 R C 0.483 176.737 176.300 -0.076 0.000 1.068 73 R CA -0.308 55.758 56.100 -0.056 0.000 0.957 73 R CB 0.639 30.958 30.300 0.031 0.000 1.003 73 R HN 0.609 nan 8.270 nan 0.000 0.454 74 F N 1.528 121.512 119.950 0.057 0.000 2.161 74 F HA -0.282 4.245 4.527 0.000 0.000 0.300 74 F C 2.337 178.108 175.800 -0.048 0.000 1.089 74 F CA 1.504 59.506 58.000 0.002 0.000 1.282 74 F CB -0.395 38.684 39.000 0.132 0.000 1.010 74 F HN 0.671 nan 8.300 nan 0.000 0.485 75 N N 0.188 118.999 118.700 0.184 0.000 2.205 75 N HA -0.192 4.548 4.740 0.000 0.000 0.186 75 N C 0.896 176.482 175.510 0.127 0.000 1.015 75 N CA 1.418 54.553 53.050 0.142 0.000 0.862 75 N CB -0.123 38.476 38.487 0.186 0.000 0.986 75 N HN 0.196 nan 8.380 nan 0.000 0.429 76 D N 0.257 120.708 120.400 0.086 0.000 2.355 76 D HA 0.040 4.680 4.640 0.000 0.000 0.218 76 D C -0.080 176.254 176.300 0.057 0.000 1.004 76 D CA 0.069 54.108 54.000 0.065 0.000 0.880 76 D CB 0.069 40.891 40.800 0.036 0.000 0.911 76 D HN 0.158 nan 8.370 nan 0.000 0.528 77 L N 2.067 123.309 121.223 0.032 0.000 2.410 77 L HA 0.154 4.494 4.340 0.000 0.000 0.273 77 L C 1.436 178.405 176.870 0.165 0.000 1.152 77 L CA 0.440 55.308 54.840 0.046 0.000 0.855 77 L CB 0.302 42.225 42.059 -0.225 0.000 1.129 77 L HN 0.133 nan 8.230 nan 0.000 0.463 78 N N 0.053 118.908 118.700 0.259 0.000 1.941 78 N HA 0.035 4.776 4.740 0.000 0.000 0.229 78 N C -0.540 175.067 175.510 0.161 0.000 1.397 78 N CA -0.305 52.870 53.050 0.208 0.000 0.824 78 N CB 0.971 39.527 38.487 0.115 0.000 1.083 78 N HN 0.452 nan 8.380 nan 0.000 0.488 79 D N 2.528 123.016 120.400 0.147 0.000 2.414 79 D HA 0.302 4.942 4.640 0.000 0.000 0.232 79 D C -1.749 174.359 176.300 -0.321 0.000 1.070 79 D CA -1.992 51.987 54.000 -0.034 0.000 0.839 79 D CB 2.292 43.088 40.800 -0.006 0.000 1.079 79 D HN -0.032 nan 8.370 nan 0.000 0.521 80 P HA 0.186 nan 4.420 nan 0.000 0.231 80 P C -0.400 176.816 177.300 -0.140 0.000 1.168 80 P CA 0.211 63.144 63.100 -0.279 0.000 0.779 80 P CB 0.611 32.134 31.700 -0.295 0.000 0.844 81 A N -0.737 122.045 122.820 -0.063 0.000 2.594 81 A HA 0.625 4.946 4.320 0.000 0.000 0.296 81 A C -3.175 174.538 177.584 0.215 0.000 1.061 81 A CA -1.488 50.589 52.037 0.067 0.000 0.689 81 A CB 0.529 19.547 19.000 0.031 0.000 1.280 81 A HN -0.243 nan 8.150 nan 0.000 0.406 82 P HA 0.365 nan 4.420 nan 0.000 0.269 82 P C -0.583 176.785 177.300 0.113 0.000 1.215 82 P CA 0.058 63.239 63.100 0.135 0.000 0.780 82 P CB 0.300 32.052 31.700 0.087 0.000 0.898 83 I N 3.932 124.532 120.570 0.050 0.000 2.416 83 I HA 0.159 4.329 4.170 0.000 0.000 0.288 83 I C -1.613 174.536 176.117 0.053 0.000 1.051 83 I CA -2.066 59.214 61.300 -0.034 0.000 1.375 83 I CB 0.234 38.013 38.000 -0.368 0.000 1.407 83 I HN 0.211 nan 8.210 nan 0.000 0.516 84 P HA 0.016 nan 4.420 nan 0.000 0.266 84 P C -0.425 176.969 177.300 0.156 0.000 1.195 84 P CA 0.355 63.510 63.100 0.090 0.000 0.768 84 P CB 0.377 32.080 31.700 0.005 0.000 0.838 85 H N 0.528 119.548 119.070 -0.082 0.000 2.581 85 H HA -0.003 4.553 4.556 0.000 0.000 0.369 85 H C 0.573 175.812 175.328 -0.148 0.000 1.351 85 H CA -0.363 55.605 56.048 -0.133 0.000 1.434 85 H CB 0.288 29.953 29.762 -0.161 0.000 1.558 85 H HN 0.459 nan 8.280 nan 0.000 0.608 86 D N 0.225 120.507 120.400 -0.197 0.000 2.792 86 D HA -0.159 4.481 4.640 0.000 0.000 0.231 86 D C -1.037 175.307 176.300 0.073 0.000 1.160 86 D CA 1.066 54.980 54.000 -0.143 0.000 0.697 86 D CB -1.028 39.814 40.800 0.069 0.000 1.070 86 D HN 0.482 nan 8.370 nan 0.000 0.426 87 T N 0.887 115.456 114.554 0.025 0.000 2.879 87 T HA 0.288 4.638 4.350 0.000 0.000 0.290 87 T C -0.735 174.214 174.700 0.416 0.000 0.993 87 T CA -0.950 61.303 62.100 0.256 0.000 0.975 87 T CB 1.595 70.604 68.868 0.235 0.000 0.981 87 T HN -0.080 nan 8.240 nan 0.000 0.439 88 D N 3.233 123.870 120.400 0.396 0.000 2.390 88 D HA 0.435 5.075 4.640 0.000 0.000 0.249 88 D C -0.060 176.403 176.300 0.271 0.000 1.144 88 D CA 0.331 54.484 54.000 0.254 0.000 0.880 88 D CB 0.457 41.340 40.800 0.138 0.000 1.182 88 D HN 0.482 nan 8.370 nan 0.000 0.451 89 F N -0.372 119.557 119.950 -0.035 0.000 2.726 89 F HA 0.832 5.359 4.527 0.000 0.000 0.324 89 F C -1.245 174.423 175.800 -0.220 0.000 1.140 89 F CA -1.375 56.495 58.000 -0.216 0.000 0.964 89 F CB 1.000 39.727 39.000 -0.454 0.000 1.399 89 F HN 0.296 nan 8.300 nan 0.000 0.491 90 A N 0.512 123.310 122.820 -0.037 0.000 2.527 90 A HA 0.896 5.216 4.320 0.000 0.000 0.293 90 A C -1.153 176.508 177.584 0.129 0.000 1.117 90 A CA -0.277 51.716 52.037 -0.073 0.000 0.723 90 A CB 1.408 20.367 19.000 -0.070 0.000 1.313 90 A HN 1.414 nan 8.150 nan 0.000 0.411 91 S N -0.663 115.103 115.700 0.111 0.000 2.599 91 S HA 0.808 5.278 4.470 0.000 0.000 0.287 91 S C -1.029 173.710 174.600 0.231 0.000 1.105 91 S CA -0.708 57.646 58.200 0.256 0.000 0.899 91 S CB 1.506 64.908 63.200 0.337 0.000 1.100 91 S HN 1.012 nan 8.310 nan 0.000 0.482 92 V N 1.614 121.714 119.914 0.310 0.000 2.540 92 V HA 0.545 4.665 4.120 0.000 0.000 0.302 92 V C -1.040 175.202 176.094 0.248 0.000 1.035 92 V CA -0.619 61.831 62.300 0.250 0.000 0.873 92 V CB 1.319 33.304 31.823 0.271 0.000 0.992 92 V HN 0.864 nan 8.190 nan 0.000 0.428 93 I N 4.622 125.336 120.570 0.240 0.000 2.382 93 I HA 0.478 4.648 4.170 0.000 0.000 0.286 93 I C -0.036 176.225 176.117 0.240 0.000 1.002 93 I CA -0.012 61.423 61.300 0.225 0.000 1.135 93 I CB 1.549 39.669 38.000 0.200 0.000 1.288 93 I HN 0.586 nan 8.210 nan 0.000 0.448 94 Q N 3.622 123.536 119.800 0.191 0.000 2.348 94 Q HA 0.805 5.146 4.340 0.000 0.000 0.271 94 Q C -0.789 175.303 176.000 0.152 0.000 1.067 94 Q CA -0.874 55.029 55.803 0.167 0.000 0.839 94 Q CB 2.723 31.541 28.738 0.132 0.000 1.354 94 Q HN 0.629 nan 8.270 nan 0.000 0.447 95 S N -0.173 115.610 115.700 0.137 0.000 2.579 95 S HA 0.240 4.710 4.470 0.000 0.000 0.272 95 S C -0.073 174.577 174.600 0.083 0.000 1.141 95 S CA -0.667 57.602 58.200 0.115 0.000 0.843 95 S CB 0.904 64.180 63.200 0.127 0.000 1.122 95 S HN 0.823 nan 8.310 nan 0.000 0.468 96 N N 1.333 120.066 118.700 0.055 0.000 2.354 96 N HA -0.027 4.713 4.740 0.000 0.000 0.179 96 N C 0.666 176.183 175.510 0.011 0.000 1.021 96 N CA 1.344 54.409 53.050 0.026 0.000 0.887 96 N CB -0.634 37.848 38.487 -0.007 0.000 0.974 96 N HN 0.597 nan 8.380 nan 0.000 0.437 97 V N -3.783 116.138 119.914 0.012 0.000 2.914 97 V HA 0.658 4.778 4.120 0.000 0.000 0.314 97 V C -3.031 173.097 176.094 0.057 0.000 1.084 97 V CA -2.750 59.560 62.300 0.016 0.000 0.963 97 V CB 1.777 33.592 31.823 -0.014 0.000 1.025 97 V HN -0.253 nan 8.190 nan 0.000 0.432 98 P HA 0.401 nan 4.420 nan 0.000 0.265 98 P C -0.451 176.932 177.300 0.138 0.000 1.193 98 P CA 0.323 63.494 63.100 0.119 0.000 0.765 98 P CB 0.267 32.023 31.700 0.093 0.000 0.823 99 I N -1.120 119.591 120.570 0.235 0.000 3.174 99 I HA 0.681 4.851 4.170 0.000 0.000 0.313 99 I C -1.233 174.996 176.117 0.185 0.000 1.155 99 I CA -1.493 59.898 61.300 0.153 0.000 0.977 99 I CB 2.306 40.345 38.000 0.066 0.000 1.248 99 I HN -0.114 nan 8.210 nan 0.000 0.453 100 V N 3.252 123.116 119.914 -0.083 0.000 2.409 100 V HA 0.524 4.644 4.120 0.000 0.000 0.291 100 V C -0.241 175.443 176.094 -0.684 0.000 1.020 100 V CA -0.553 61.561 62.300 -0.309 0.000 0.848 100 V CB 1.682 33.440 31.823 -0.108 0.000 0.990 100 V HN 0.526 nan 8.190 nan 0.000 0.430 101 V N 5.036 124.087 119.914 -1.438 0.000 2.540 101 V HA 0.587 4.708 4.120 0.000 0.000 0.302 101 V C -0.401 175.269 176.094 -0.707 0.000 1.035 101 V CA -0.507 61.186 62.300 -1.011 0.000 0.873 101 V CB 1.781 32.925 31.823 -1.131 0.000 0.992 101 V HN 0.935 nan 8.190 nan 0.000 0.428 102 Q N 2.590 122.183 119.800 -0.346 0.000 2.331 102 Q HA 0.515 4.855 4.340 0.000 0.000 0.272 102 Q C -1.599 174.365 176.000 -0.061 0.000 1.062 102 Q CA -0.765 54.940 55.803 -0.164 0.000 0.806 102 Q CB 2.437 31.085 28.738 -0.149 0.000 1.312 102 Q HN 0.984 nan 8.270 nan 0.000 0.431 103 H N 1.596 120.622 119.070 -0.074 0.000 2.472 103 H HA 0.422 4.978 4.556 0.000 0.000 0.338 103 H C -0.324 174.993 175.328 -0.017 0.000 1.133 103 H CA 0.235 56.270 56.048 -0.022 0.000 1.216 103 H CB 1.463 31.256 29.762 0.051 0.000 1.497 103 H HN 0.745 nan 8.280 nan 0.000 0.500 104 T N 0.000 114.280 114.554 -0.457 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 61.837 62.100 -0.439 0.000 1.349 104 T CB 0.000 68.562 68.868 -0.510 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658