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 1uci_1_B DATA FIRST_RESID 1 DATA SEQUENCE DTSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR 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 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 T N -1.916 112.677 114.554 0.065 0.000 2.849 2 T HA 0.442 4.796 4.350 0.008 0.000 0.284 2 T C 0.722 175.488 174.700 0.110 0.000 1.004 2 T CA -0.545 61.624 62.100 0.115 0.000 1.021 2 T CB 1.143 70.106 68.868 0.159 0.000 1.013 2 T HN 0.083 nan 8.240 nan 0.000 0.527 3 S N 1.073 116.848 115.700 0.125 0.000 2.710 3 S HA 0.512 4.987 4.470 0.008 0.000 0.224 3 S C 1.106 175.761 174.600 0.092 0.000 0.948 3 S CA 0.030 58.285 58.200 0.093 0.000 0.949 3 S CB -1.028 62.221 63.200 0.081 0.000 0.778 3 S HN 1.392 nan 8.310 nan 0.000 0.498 4 G N 0.791 109.656 108.800 0.108 0.000 2.447 4 G HA2 -0.119 3.845 3.960 0.008 0.000 0.220 4 G HA3 -0.119 3.845 3.960 0.008 0.000 0.220 4 G C -0.644 174.323 174.900 0.112 0.000 1.261 4 G CA -0.743 44.414 45.100 0.095 0.000 1.000 4 G HN 0.231 nan 8.290 nan 0.000 0.515 5 T N -0.310 114.293 114.554 0.082 0.000 2.855 5 T HA 0.668 5.023 4.350 0.008 0.000 0.281 5 T C -0.591 174.140 174.700 0.053 0.000 1.007 5 T CA 0.172 62.316 62.100 0.073 0.000 1.009 5 T CB 1.896 70.794 68.868 0.050 0.000 0.983 5 T HN 1.589 nan 8.240 nan 0.000 0.455 6 V N 2.276 122.217 119.914 0.045 0.000 2.709 6 V HA 0.441 4.566 4.120 0.008 0.000 0.308 6 V C -0.395 175.691 176.094 -0.014 0.000 1.062 6 V CA -0.770 61.538 62.300 0.013 0.000 0.901 6 V CB 1.201 33.030 31.823 0.010 0.000 1.003 6 V HN 1.133 nan 8.190 nan 0.000 0.425 7 c N 6.037 124.621 118.600 -0.026 0.000 2.644 7 c HA 0.167 4.742 4.570 0.008 0.000 0.417 7 c C 1.723 175.776 174.090 -0.062 0.000 1.304 7 c CA -0.168 56.140 56.329 -0.035 0.000 2.035 7 c CB 0.511 43.004 42.510 -0.029 0.000 2.673 7 c HN 0.988 nan 8.230 nan 0.000 0.602 8 L N 4.152 125.340 121.223 -0.058 0.000 2.079 8 L HA -0.114 4.231 4.340 0.008 0.000 0.210 8 L C 2.587 179.408 176.870 -0.082 0.000 1.081 8 L CA 2.561 57.354 54.840 -0.077 0.000 0.752 8 L CB -0.739 41.288 42.059 -0.053 0.000 0.896 8 L HN 0.868 nan 8.230 nan 0.000 0.433 9 S N -1.047 114.618 115.700 -0.059 0.000 2.469 9 S HA -0.051 4.424 4.470 0.008 0.000 0.238 9 S C 1.943 176.507 174.600 -0.060 0.000 0.998 9 S CA 0.696 58.865 58.200 -0.051 0.000 0.957 9 S CB -0.712 62.466 63.200 -0.036 0.000 0.764 9 S HN 0.500 nan 8.310 nan 0.000 0.514 10 A N 0.987 123.763 122.820 -0.074 0.000 2.081 10 A HA 0.454 4.779 4.320 0.008 0.000 0.214 10 A C 1.035 178.549 177.584 -0.118 0.000 1.158 10 A CA -0.054 51.937 52.037 -0.077 0.000 0.724 10 A CB -0.318 18.644 19.000 -0.065 0.000 0.826 10 A HN 0.531 nan 8.150 nan 0.000 0.463 11 L N 0.194 121.311 121.223 -0.178 0.000 2.466 11 L HA 0.265 4.610 4.340 0.008 0.000 0.257 11 L C -2.176 174.588 176.870 -0.175 0.000 1.189 11 L CA -2.068 52.601 54.840 -0.285 0.000 0.813 11 L CB -0.038 41.739 42.059 -0.470 0.000 1.118 11 L HN 0.016 nan 8.230 nan 0.000 0.471 12 P HA 0.022 nan 4.420 nan 0.000 0.268 12 P C -1.953 175.320 177.300 -0.045 0.000 1.208 12 P CA -0.919 62.147 63.100 -0.057 0.000 0.777 12 P CB 0.031 31.730 31.700 -0.002 0.000 0.875 13 P HA -0.177 nan 4.420 nan 0.000 0.219 13 P C 0.748 178.052 177.300 0.007 0.000 1.146 13 P CA 1.509 64.603 63.100 -0.011 0.000 0.808 13 P CB 0.175 31.873 31.700 -0.004 0.000 0.779 14 E N 0.319 120.536 120.200 0.027 0.000 2.265 14 E HA -0.067 4.287 4.350 0.008 0.000 0.196 14 E C 2.232 178.875 176.600 0.072 0.000 0.996 14 E CA 1.212 57.646 56.400 0.056 0.000 0.832 14 E CB -0.984 28.764 29.700 0.079 0.000 0.756 14 E HN 0.265 nan 8.360 nan 0.000 0.491 15 A N 0.123 122.974 122.820 0.051 0.000 1.898 15 A HA -0.166 4.159 4.320 0.008 0.000 0.216 15 A C 2.305 179.911 177.584 0.036 0.000 1.181 15 A CA 1.827 53.901 52.037 0.061 0.000 0.620 15 A CB -0.801 18.163 19.000 -0.061 0.000 0.819 15 A HN 0.241 nan 8.150 nan 0.000 0.442 16 T N 0.356 114.914 114.554 0.006 0.000 2.777 16 T HA -0.116 4.239 4.350 0.008 0.000 0.266 16 T C 1.479 176.188 174.700 0.015 0.000 1.040 16 T CA 1.468 63.569 62.100 0.001 0.000 1.141 16 T CB -0.399 68.462 68.868 -0.012 0.000 0.868 16 T HN 0.475 nan 8.240 nan 0.000 0.444 17 D N 1.097 121.514 120.400 0.028 0.000 2.104 17 D HA -0.079 4.566 4.640 0.008 0.000 0.194 17 D C 2.307 178.642 176.300 0.058 0.000 0.994 17 D CA 1.316 55.338 54.000 0.036 0.000 0.830 17 D CB -0.652 40.176 40.800 0.046 0.000 0.959 17 D HN 0.326 nan 8.370 nan 0.000 0.452 18 T N 1.381 115.988 114.554 0.087 0.000 2.746 18 T HA -0.074 4.280 4.350 0.008 0.000 0.267 18 T C 2.251 176.987 174.700 0.060 0.000 1.039 18 T CA 0.504 62.676 62.100 0.120 0.000 1.142 18 T CB -0.283 68.674 68.868 0.149 0.000 0.866 18 T HN 0.118 nan 8.240 nan 0.000 0.444 19 L N 1.089 122.330 121.223 0.030 0.000 2.083 19 L HA -0.115 4.230 4.340 0.008 0.000 0.209 19 L C 2.573 179.431 176.870 -0.021 0.000 1.083 19 L CA 0.959 55.793 54.840 -0.011 0.000 0.752 19 L CB -0.546 41.509 42.059 -0.007 0.000 0.899 19 L HN 0.227 nan 8.230 nan 0.000 0.433 20 N N 0.054 118.749 118.700 -0.010 0.000 2.166 20 N HA -0.132 4.613 4.740 0.008 0.000 0.186 20 N C 1.919 177.405 175.510 -0.040 0.000 1.019 20 N CA 1.172 54.208 53.050 -0.025 0.000 0.856 20 N CB -0.201 38.273 38.487 -0.021 0.000 0.993 20 N HN 0.319 nan 8.380 nan 0.000 0.426 21 L N 0.527 121.740 121.223 -0.017 0.000 2.109 21 L HA -0.013 4.332 4.340 0.008 0.000 0.207 21 L C 2.115 178.962 176.870 -0.037 0.000 1.086 21 L CA 0.645 55.441 54.840 -0.073 0.000 0.760 21 L CB -0.277 41.795 42.059 0.021 0.000 0.910 21 L HN 0.086 nan 8.230 nan 0.000 0.437 22 I N -0.060 120.535 120.570 0.041 0.000 2.286 22 I HA -0.265 3.910 4.170 0.008 0.000 0.248 22 I C 2.809 178.899 176.117 -0.045 0.000 1.115 22 I CA 1.082 62.352 61.300 -0.051 0.000 1.392 22 I CB -0.423 37.389 38.000 -0.314 0.000 1.065 22 I HN 0.192 nan 8.210 nan 0.000 0.418 23 A N 0.771 123.557 122.820 -0.056 0.000 1.877 23 A HA -0.221 4.103 4.320 0.008 0.000 0.216 23 A C 2.415 179.966 177.584 -0.054 0.000 1.186 23 A CA 2.236 54.243 52.037 -0.050 0.000 0.620 23 A CB -0.799 18.173 19.000 -0.046 0.000 0.822 23 A HN 0.516 nan 8.150 nan 0.000 0.443 24 S N -1.476 114.177 115.700 -0.078 0.000 2.603 24 S HA 0.111 4.586 4.470 0.008 0.000 0.220 24 S C 0.517 175.044 174.600 -0.122 0.000 0.967 24 S CA 1.021 59.163 58.200 -0.097 0.000 0.920 24 S CB -0.270 62.859 63.200 -0.117 0.000 0.773 24 S HN 0.654 nan 8.310 nan 0.000 0.529 25 D N 0.225 120.559 120.400 -0.109 0.000 2.775 25 D HA -0.003 4.642 4.640 0.008 0.000 0.235 25 D C 0.555 176.634 176.300 -0.369 0.000 1.120 25 D CA 1.391 55.353 54.000 -0.063 0.000 0.708 25 D CB -1.457 39.343 40.800 -0.001 0.000 1.084 25 D HN 1.202 nan 8.370 nan 0.000 0.434 26 G N -1.330 106.927 108.800 -0.905 0.000 2.615 26 G HA2 -0.161 3.804 3.960 0.008 0.000 0.218 26 G HA3 -0.161 3.804 3.960 0.008 0.000 0.218 26 G C -2.346 172.252 174.900 -0.504 0.000 1.339 26 G CA -0.470 43.900 45.100 -1.217 0.000 0.884 26 G HN 0.389 nan 8.290 nan 0.000 0.559 27 P HA 0.510 nan 4.420 nan 0.000 0.268 27 P C -0.309 176.768 177.300 -0.370 0.000 1.205 27 P CA 0.071 62.987 63.100 -0.307 0.000 0.771 27 P CB 0.178 31.802 31.700 -0.126 0.000 0.858 28 F N 3.336 123.317 119.950 0.052 0.000 2.397 28 F HA 0.297 4.828 4.527 0.007 0.000 0.331 28 F C -0.466 175.348 175.800 0.022 0.000 1.090 28 F CA -1.718 56.327 58.000 0.074 0.000 1.065 28 F CB -0.044 39.047 39.000 0.152 0.000 1.184 28 F HN 0.352 nan 8.300 nan 0.000 0.499 29 P HA -0.136 nan 4.420 nan 0.000 0.217 29 P C -0.482 176.683 177.300 -0.225 0.000 1.151 29 P CA 1.505 64.549 63.100 -0.094 0.000 0.828 29 P CB 0.189 31.779 31.700 -0.184 0.000 0.788 30 Y N 0.094 120.487 120.300 0.155 0.000 2.409 30 Y HA 0.199 4.753 4.550 0.007 0.000 0.339 30 Y C 2.065 178.023 175.900 0.097 0.000 1.033 30 Y CA -0.462 57.700 58.100 0.103 0.000 1.094 30 Y CB 1.500 40.005 38.460 0.075 0.000 1.210 30 Y HN -0.139 nan 8.280 nan 0.000 0.456 31 S N 0.067 115.914 115.700 0.246 0.000 2.447 31 S HA -0.151 4.324 4.470 0.008 0.000 0.233 31 S C 1.236 175.902 174.600 0.109 0.000 1.006 31 S CA 0.977 59.270 58.200 0.155 0.000 0.957 31 S CB -0.030 63.243 63.200 0.121 0.000 0.773 31 S HN 0.705 nan 8.310 nan 0.000 0.507 32 Q N 1.317 121.182 119.800 0.109 0.000 2.451 32 Q HA 0.174 4.519 4.340 0.008 0.000 0.206 32 Q C -0.560 175.406 176.000 -0.057 0.000 0.947 32 Q CA 0.372 56.191 55.803 0.026 0.000 0.937 32 Q CB -0.289 28.457 28.738 0.012 0.000 1.025 32 Q HN 0.594 nan 8.270 nan 0.000 0.511 33 D N 0.156 120.527 120.400 -0.047 0.000 2.383 33 D HA 0.238 4.883 4.640 0.008 0.000 0.252 33 D C 1.080 177.061 176.300 -0.532 0.000 1.166 33 D CA 0.866 54.692 54.000 -0.290 0.000 0.879 33 D CB 0.980 41.659 40.800 -0.202 0.000 1.164 33 D HN 0.316 nan 8.370 nan 0.000 0.462 34 G N 1.018 109.228 108.800 -0.984 0.000 2.176 34 G HA2 -0.242 3.723 3.960 0.008 0.000 0.232 34 G HA3 -0.242 3.723 3.960 0.008 0.000 0.232 34 G C 0.481 175.221 174.900 -0.266 0.000 0.986 34 G CA 0.190 44.818 45.100 -0.786 0.000 0.643 34 G HN 0.662 nan 8.290 nan 0.000 0.522 35 V N -0.760 119.030 119.914 -0.206 0.000 3.051 35 V HA 0.731 4.856 4.120 0.008 0.000 0.306 35 V C 1.339 177.411 176.094 -0.035 0.000 1.083 35 V CA -0.711 61.562 62.300 -0.045 0.000 1.104 35 V CB 1.495 33.293 31.823 -0.042 0.000 1.027 35 V HN 0.622 nan 8.190 nan 0.000 0.483 36 V N 3.380 123.245 119.914 -0.081 0.000 2.655 36 V HA 0.115 4.240 4.120 0.008 0.000 0.300 36 V C 0.082 176.060 176.094 -0.193 0.000 1.044 36 V CA 0.189 62.289 62.300 -0.334 0.000 1.095 36 V CB 0.438 31.945 31.823 -0.527 0.000 0.952 36 V HN 0.792 nan 8.190 nan 0.000 0.485 37 F N 4.194 123.953 119.950 -0.320 0.000 2.391 37 F HA 0.341 4.872 4.527 0.007 0.000 0.359 37 F C 1.181 176.844 175.800 -0.228 0.000 1.122 37 F CA -0.469 57.392 58.000 -0.233 0.000 1.120 37 F CB 1.276 40.182 39.000 -0.156 0.000 1.142 37 F HN 0.610 nan 8.300 nan 0.000 0.483 38 Q N 2.869 122.211 119.800 -0.763 0.000 2.297 38 Q HA -0.150 4.195 4.340 0.008 0.000 0.204 38 Q C 0.591 176.161 176.000 -0.718 0.000 0.962 38 Q CA 0.911 56.374 55.803 -0.567 0.000 0.879 38 Q CB -0.201 28.364 28.738 -0.288 0.000 0.947 38 Q HN 0.805 nan 8.270 nan 0.000 0.462 39 N N 0.513 118.304 118.700 -1.514 0.000 2.727 39 N HA -0.234 4.511 4.740 0.008 0.000 0.249 39 N C 0.020 175.270 175.510 -0.434 0.000 1.048 39 N CA 0.515 52.987 53.050 -0.964 0.000 0.714 39 N CB -0.525 37.644 38.487 -0.530 0.000 0.959 39 N HN 0.287 nan 8.380 nan 0.000 0.544 40 R N -0.307 119.955 120.500 -0.398 0.000 2.127 40 R HA -0.139 4.206 4.340 0.008 0.000 0.238 40 R C 0.671 176.904 176.300 -0.110 0.000 1.134 40 R CA 1.641 57.622 56.100 -0.197 0.000 0.975 40 R CB -0.047 30.154 30.300 -0.165 0.000 0.865 40 R HN 0.418 nan 8.270 nan 0.000 0.447 41 E N -0.198 119.955 120.200 -0.078 0.000 2.465 41 E HA 0.087 4.442 4.350 0.008 0.000 0.191 41 E C 0.097 176.686 176.600 -0.019 0.000 1.053 41 E CA 0.022 56.412 56.400 -0.018 0.000 0.869 41 E CB 0.541 30.265 29.700 0.040 0.000 0.977 41 E HN 0.019 nan 8.360 nan 0.000 0.483 42 S N -0.828 114.838 115.700 -0.057 0.000 3.521 42 S HA -0.197 4.278 4.470 0.008 0.000 0.328 42 S C 1.302 175.877 174.600 -0.042 0.000 1.165 42 S CA 0.572 58.738 58.200 -0.056 0.000 0.941 42 S CB -1.798 61.380 63.200 -0.037 0.000 0.951 42 S HN 0.219 nan 8.310 nan 0.000 0.539 43 V N -0.195 119.708 119.914 -0.019 0.000 2.358 43 V HA -0.050 4.075 4.120 0.008 0.000 0.246 43 V C 1.368 177.397 176.094 -0.109 0.000 1.047 43 V CA 1.637 63.945 62.300 0.013 0.000 1.035 43 V CB -0.277 31.655 31.823 0.182 0.000 0.658 43 V HN 0.532 nan 8.190 nan 0.000 0.452 44 L N -0.150 120.909 121.223 -0.275 0.000 2.416 44 L HA 0.358 4.703 4.340 0.008 0.000 0.262 44 L C -2.237 174.526 176.870 -0.178 0.000 1.093 44 L CA -1.940 52.644 54.840 -0.427 0.000 0.801 44 L CB 0.228 41.737 42.059 -0.917 0.000 1.191 44 L HN 0.017 nan 8.230 nan 0.000 0.459 45 P HA -0.030 nan 4.420 nan 0.000 0.265 45 P C -0.763 176.552 177.300 0.024 0.000 1.187 45 P CA 0.110 63.211 63.100 0.002 0.000 0.766 45 P CB 0.272 31.993 31.700 0.035 0.000 0.820 46 T N 4.753 119.292 114.554 -0.025 0.000 2.853 46 T HA 0.170 4.525 4.350 0.008 0.000 0.298 46 T C 0.088 174.721 174.700 -0.111 0.000 0.978 46 T CA 0.034 62.112 62.100 -0.037 0.000 1.152 46 T CB -0.140 68.704 68.868 -0.041 0.000 0.914 46 T HN 0.315 nan 8.240 nan 0.000 0.539 47 Q N 1.431 121.157 119.800 -0.123 0.000 2.553 47 Q HA 0.432 4.777 4.340 0.008 0.000 0.293 47 Q C -0.428 175.501 176.000 -0.118 0.000 1.038 47 Q CA -0.814 54.818 55.803 -0.285 0.000 0.777 47 Q CB 1.979 30.234 28.738 -0.804 0.000 1.487 47 Q HN 0.553 nan 8.270 nan 0.000 0.426 48 S N 0.490 116.143 115.700 -0.079 0.000 2.579 48 S HA 0.093 4.567 4.470 0.008 0.000 0.275 48 S C -0.421 174.219 174.600 0.066 0.000 1.345 48 S CA -0.292 57.923 58.200 0.024 0.000 1.031 48 S CB -0.002 63.227 63.200 0.049 0.000 0.892 48 S HN 0.441 nan 8.310 nan 0.000 0.529 49 Y N 1.381 121.672 120.300 -0.016 0.000 2.632 49 Y HA 0.351 4.904 4.550 0.005 0.000 0.329 49 Y C 1.266 177.160 175.900 -0.010 0.000 1.174 49 Y CA 1.346 59.433 58.100 -0.022 0.000 1.469 49 Y CB -0.198 38.239 38.460 -0.038 0.000 1.242 49 Y HN 0.864 nan 8.280 nan 0.000 0.540 50 G N 3.907 112.393 108.800 -0.523 0.000 2.218 50 G HA2 -0.374 3.590 3.960 0.008 0.000 0.216 50 G HA3 -0.374 3.590 3.960 0.008 0.000 0.216 50 G C 0.680 175.451 174.900 -0.214 0.000 0.994 50 G CA 0.295 45.179 45.100 -0.359 0.000 0.637 50 G HN 0.739 nan 8.290 nan 0.000 0.505 51 Y N 0.837 120.967 120.300 -0.283 0.000 2.242 51 Y HA 0.369 4.920 4.550 0.002 0.000 0.291 51 Y C 0.977 176.691 175.900 -0.309 0.000 1.137 51 Y CA 1.155 59.075 58.100 -0.299 0.000 1.181 51 Y CB 0.074 38.258 38.460 -0.461 0.000 0.989 51 Y HN 0.288 nan 8.280 nan 0.000 0.527 52 Y N -0.125 120.193 120.300 0.030 0.000 2.361 52 Y HA 0.465 5.023 4.550 0.013 0.000 0.332 52 Y C -0.563 175.180 175.900 -0.261 0.000 1.101 52 Y CA -0.865 57.267 58.100 0.054 0.000 1.137 52 Y CB 1.083 39.682 38.460 0.231 0.000 1.207 52 Y HN -0.052 nan 8.280 nan 0.000 0.463 53 H N -0.396 118.829 119.070 0.260 0.000 2.821 53 H HA 0.448 5.007 4.556 0.006 0.000 0.373 53 H C -1.126 174.219 175.328 0.029 0.000 1.165 53 H CA -1.243 54.848 56.048 0.072 0.000 1.154 53 H CB 1.842 31.615 29.762 0.018 0.000 1.765 53 H HN 0.627 nan 8.280 nan 0.000 0.549 54 E N 1.401 121.530 120.200 -0.119 0.000 2.227 54 E HA 0.565 4.919 4.350 0.008 0.000 0.268 54 E C -1.433 174.844 176.600 -0.538 0.000 0.907 54 E CA -0.953 55.363 56.400 -0.140 0.000 0.786 54 E CB 2.204 31.897 29.700 -0.010 0.000 1.191 54 E HN 0.417 nan 8.360 nan 0.000 0.411 55 Y N -0.001 120.286 120.300 -0.022 0.000 2.492 55 Y HA 0.294 4.848 4.550 0.006 0.000 0.346 55 Y C -0.060 175.832 175.900 -0.014 0.000 0.997 55 Y CA -1.105 56.953 58.100 -0.069 0.000 1.025 55 Y CB 2.455 40.857 38.460 -0.097 0.000 1.263 55 Y HN 0.442 nan 8.280 nan 0.000 0.454 56 T N 2.437 117.085 114.554 0.156 0.000 2.901 56 T HA 0.336 4.690 4.350 0.008 0.000 0.301 56 T C -0.404 174.398 174.700 0.170 0.000 1.012 56 T CA -0.282 61.894 62.100 0.126 0.000 1.135 56 T CB 0.405 69.394 68.868 0.203 0.000 0.936 56 T HN 0.336 nan 8.240 nan 0.000 0.539 57 V N 5.267 125.245 119.914 0.107 0.000 2.304 57 V HA 0.290 4.415 4.120 0.008 0.000 0.278 57 V C 0.485 176.654 176.094 0.124 0.000 1.018 57 V CA -0.757 61.626 62.300 0.140 0.000 0.814 57 V CB 0.613 32.537 31.823 0.169 0.000 1.021 57 V HN 0.801 nan 8.190 nan 0.000 0.440 58 I N 3.945 124.608 120.570 0.156 0.000 2.826 58 I HA -0.017 4.157 4.170 0.008 0.000 0.295 58 I C 0.700 176.880 176.117 0.106 0.000 1.213 58 I CA 1.035 62.427 61.300 0.154 0.000 1.436 58 I CB 0.423 38.515 38.000 0.154 0.000 1.348 58 I HN 0.500 nan 8.210 nan 0.000 0.570 59 T N 7.657 122.264 114.554 0.089 0.000 2.874 59 T HA 0.306 4.661 4.350 0.008 0.000 0.321 59 T C -2.221 172.515 174.700 0.060 0.000 1.075 59 T CA -1.217 60.921 62.100 0.063 0.000 0.966 59 T CB 0.880 69.771 68.868 0.039 0.000 1.001 59 T HN 0.313 nan 8.240 nan 0.000 0.476 60 P HA 0.259 nan 4.420 nan 0.000 0.265 60 P C 1.144 178.467 177.300 0.037 0.000 1.193 60 P CA 0.864 63.991 63.100 0.045 0.000 0.765 60 P CB 0.426 32.147 31.700 0.036 0.000 0.823 61 G N 1.745 110.567 108.800 0.037 0.000 2.241 61 G HA2 -0.207 3.758 3.960 0.008 0.000 0.244 61 G HA3 -0.207 3.758 3.960 0.008 0.000 0.244 61 G C 0.460 175.377 174.900 0.030 0.000 0.998 61 G CA 0.002 45.119 45.100 0.029 0.000 0.621 61 G HN 0.866 nan 8.290 nan 0.000 0.519 62 A N 0.533 123.374 122.820 0.035 0.000 2.425 62 A HA 0.660 4.985 4.320 0.008 0.000 0.249 62 A C 1.380 178.988 177.584 0.039 0.000 1.084 62 A CA 0.885 52.940 52.037 0.030 0.000 0.781 62 A CB 0.228 19.244 19.000 0.027 0.000 1.019 62 A HN 1.122 nan 8.150 nan 0.000 0.490 63 R N 0.959 121.476 120.500 0.028 0.000 2.276 63 R HA 0.057 4.402 4.340 0.008 0.000 0.196 63 R C 0.629 176.952 176.300 0.037 0.000 0.961 63 R CA 1.098 57.218 56.100 0.034 0.000 1.024 63 R CB -0.479 29.835 30.300 0.023 0.000 0.940 63 R HN 0.694 nan 8.270 nan 0.000 0.480 64 T N -2.924 111.642 114.554 0.021 0.000 2.804 64 T HA 0.342 4.696 4.350 0.008 0.000 0.272 64 T C 0.795 175.477 174.700 -0.030 0.000 0.986 64 T CA -1.067 61.032 62.100 -0.003 0.000 0.999 64 T CB 1.588 70.444 68.868 -0.020 0.000 1.307 64 T HN -0.020 nan 8.240 nan 0.000 0.586 65 R N 0.102 120.521 120.500 -0.136 0.000 2.316 65 R HA 0.255 4.599 4.340 0.008 0.000 0.202 65 R C 1.431 177.662 176.300 -0.116 0.000 1.029 65 R CA 0.811 56.745 56.100 -0.277 0.000 1.018 65 R CB -1.013 28.994 30.300 -0.489 0.000 0.888 65 R HN 1.011 nan 8.270 nan 0.000 0.471 66 G N -0.193 108.576 108.800 -0.051 0.000 2.693 66 G HA2 -0.324 3.641 3.960 0.008 0.000 0.226 66 G HA3 -0.324 3.641 3.960 0.008 0.000 0.226 66 G C 0.380 175.273 174.900 -0.012 0.000 1.354 66 G CA 0.066 45.151 45.100 -0.025 0.000 0.873 66 G HN 0.263 nan 8.290 nan 0.000 0.562 67 T N -2.373 112.155 114.554 -0.044 0.000 3.085 67 T HA 0.467 4.822 4.350 0.008 0.000 0.264 67 T C 0.774 175.302 174.700 -0.286 0.000 1.019 67 T CA 0.366 62.416 62.100 -0.084 0.000 0.910 67 T CB 0.158 68.996 68.868 -0.050 0.000 1.059 67 T HN 0.691 nan 8.240 nan 0.000 0.542 68 R N 1.562 121.918 120.500 -0.241 0.000 2.346 68 R HA 0.731 5.076 4.340 0.008 0.000 0.311 68 R C -0.222 175.879 176.300 -0.331 0.000 0.983 68 R CA -0.750 55.154 56.100 -0.326 0.000 0.880 68 R CB 1.035 31.276 30.300 -0.099 0.000 1.100 68 R HN 0.143 nan 8.270 nan 0.000 0.453 69 R N 2.525 122.735 120.500 -0.485 0.000 2.764 69 R HA 0.490 4.834 4.340 0.008 0.000 0.270 69 R C -0.869 175.329 176.300 -0.170 0.000 1.014 69 R CA -0.884 55.049 56.100 -0.279 0.000 0.904 69 R CB 1.750 31.830 30.300 -0.366 0.000 1.236 69 R HN 0.496 nan 8.270 nan 0.000 0.466 70 I N 2.156 122.762 120.570 0.061 0.000 2.436 70 I HA 0.342 4.517 4.170 0.008 0.000 0.289 70 I C -0.700 175.557 176.117 0.233 0.000 1.010 70 I CA -1.006 60.403 61.300 0.181 0.000 1.098 70 I CB 1.782 39.909 38.000 0.211 0.000 1.266 70 I HN 0.301 nan 8.210 nan 0.000 0.434 71 I N 5.442 126.152 120.570 0.234 0.000 2.354 71 I HA 0.281 4.455 4.170 0.008 0.000 0.292 71 I C 0.549 176.872 176.117 0.342 0.000 0.989 71 I CA -0.196 61.224 61.300 0.201 0.000 1.188 71 I CB 1.887 39.809 38.000 -0.130 0.000 1.342 71 I HN 0.522 nan 8.210 nan 0.000 0.457 72 T N 2.275 117.064 114.554 0.392 0.000 2.902 72 T HA 0.873 5.228 4.350 0.008 0.000 0.283 72 T C 0.114 175.053 174.700 0.398 0.000 1.009 72 T CA -0.758 61.537 62.100 0.325 0.000 1.051 72 T CB 1.609 70.637 68.868 0.267 0.000 0.999 72 T HN 0.698 nan 8.240 nan 0.000 0.474 73 G N 0.317 109.272 108.800 0.259 0.000 2.597 73 G HA2 0.470 4.435 3.960 0.008 0.000 0.317 73 G HA3 0.470 4.435 3.960 0.008 0.000 0.317 73 G C 0.241 174.983 174.900 -0.263 0.000 1.230 73 G CA -0.877 44.290 45.100 0.111 0.000 0.996 73 G HN 0.790 nan 8.290 nan 0.000 0.490 74 E N -0.296 119.403 120.200 -0.834 0.000 2.285 74 E HA 0.107 4.462 4.350 0.008 0.000 0.194 74 E C 1.525 178.010 176.600 -0.192 0.000 0.997 74 E CA 0.338 56.429 56.400 -0.514 0.000 0.845 74 E CB 0.227 29.518 29.700 -0.681 0.000 0.782 74 E HN 0.479 nan 8.360 nan 0.000 0.491 75 A N 1.990 124.769 122.820 -0.069 0.000 2.425 75 A HA 0.133 4.458 4.320 0.008 0.000 0.242 75 A C 0.612 178.188 177.584 -0.014 0.000 1.077 75 A CA -0.278 51.768 52.037 0.014 0.000 0.781 75 A CB 0.057 19.112 19.000 0.091 0.000 1.020 75 A HN 0.168 nan 8.150 nan 0.000 0.494 76 T N -0.030 114.519 114.554 -0.010 0.000 2.902 76 T HA 0.339 4.693 4.350 0.008 0.000 0.301 76 T C 0.347 175.031 174.700 -0.026 0.000 1.012 76 T CA 0.514 62.602 62.100 -0.019 0.000 1.151 76 T CB 0.377 69.237 68.868 -0.013 0.000 0.946 76 T HN 0.844 nan 8.240 nan 0.000 0.542 77 Q N -1.099 118.679 119.800 -0.037 0.000 2.406 77 Q HA -0.230 4.115 4.340 0.008 0.000 0.236 77 Q C 0.061 176.009 176.000 -0.086 0.000 0.799 77 Q CA 1.455 57.227 55.803 -0.051 0.000 1.286 77 Q CB -1.401 27.314 28.738 -0.040 0.000 1.615 77 Q HN 0.977 nan 8.270 nan 0.000 0.621 78 E N 1.731 121.880 120.200 -0.085 0.000 1.858 78 E HA 0.048 4.403 4.350 0.008 0.000 0.267 78 E C -0.854 175.609 176.600 -0.227 0.000 1.215 78 E CA 0.024 56.324 56.400 -0.166 0.000 0.952 78 E CB 0.380 30.068 29.700 -0.020 0.000 1.058 78 E HN 0.070 nan 8.360 nan 0.000 0.407 79 D N 3.984 124.183 120.400 -0.335 0.000 2.757 79 D HA 0.179 4.824 4.640 0.008 0.000 0.249 79 D C -1.084 175.052 176.300 -0.274 0.000 1.168 79 D CA -0.411 53.473 54.000 -0.193 0.000 0.870 79 D CB 1.162 41.928 40.800 -0.058 0.000 1.411 79 D HN 0.345 nan 8.370 nan 0.000 0.525 80 Y N 0.771 121.157 120.300 0.144 0.000 2.409 80 Y HA 0.368 4.922 4.550 0.006 0.000 0.339 80 Y C -0.418 175.651 175.900 0.282 0.000 1.033 80 Y CA -1.043 57.172 58.100 0.192 0.000 1.094 80 Y CB 1.568 40.083 38.460 0.092 0.000 1.210 80 Y HN 0.323 nan 8.280 nan 0.000 0.456 81 Y N 1.398 121.890 120.300 0.321 0.000 2.377 81 Y HA 0.595 5.149 4.550 0.007 0.000 0.339 81 Y C -0.484 175.447 175.900 0.052 0.000 1.011 81 Y CA -0.637 57.557 58.100 0.157 0.000 1.093 81 Y CB 1.834 40.336 38.460 0.070 0.000 1.201 81 Y HN 0.636 nan 8.280 nan 0.000 0.455 82 T N 3.373 117.399 114.554 -0.880 0.000 2.886 82 T HA 0.517 4.872 4.350 0.008 0.000 0.292 82 T C 0.258 174.294 174.700 -1.106 0.000 1.012 82 T CA -0.077 61.446 62.100 -0.961 0.000 0.982 82 T CB 0.903 69.000 68.868 -1.285 0.000 1.018 82 T HN 0.895 nan 8.240 nan 0.000 0.451 83 G N 1.998 110.410 108.800 -0.646 0.000 3.228 83 G HA2 0.213 4.178 3.960 0.008 0.000 0.245 83 G HA3 0.213 4.178 3.960 0.008 0.000 0.245 83 G C 0.050 174.794 174.900 -0.261 0.000 1.051 83 G CA -0.255 44.617 45.100 -0.380 0.000 0.809 83 G HN 0.762 nan 8.290 nan 0.000 0.531 84 D N -1.505 118.705 120.400 -0.316 0.000 2.891 84 D HA 0.114 4.759 4.640 0.008 0.000 0.312 84 D C 0.492 176.685 176.300 -0.177 0.000 1.354 84 D CA -1.171 52.711 54.000 -0.197 0.000 0.838 84 D CB -0.932 39.783 40.800 -0.143 0.000 1.117 84 D HN 0.183 nan 8.370 nan 0.000 0.473 85 H N 1.194 120.002 119.070 -0.438 0.000 2.672 85 H HA -0.291 4.270 4.556 0.008 0.000 0.325 85 H C -0.496 174.617 175.328 -0.358 0.000 1.158 85 H CA 1.143 56.887 56.048 -0.507 0.000 1.134 85 H CB -1.288 28.360 29.762 -0.190 0.000 1.553 85 H HN 0.490 nan 8.280 nan 0.000 0.419 86 Y N -3.822 116.242 120.300 -0.393 0.000 4.907 86 Y HA -0.392 4.163 4.550 0.008 0.000 0.246 86 Y C 1.798 177.561 175.900 -0.228 0.000 0.968 86 Y CA 1.465 59.342 58.100 -0.371 0.000 1.961 86 Y CB -2.029 36.449 38.460 0.029 0.000 1.487 86 Y HN 0.481 nan 8.280 nan 0.000 0.575 87 A N 0.028 122.773 122.820 -0.124 0.000 1.873 87 A HA 0.150 4.475 4.320 0.008 0.000 0.215 87 A C 1.458 178.998 177.584 -0.073 0.000 1.186 87 A CA 2.000 54.014 52.037 -0.038 0.000 0.616 87 A CB -0.318 18.658 19.000 -0.040 0.000 0.823 87 A HN 0.731 nan 8.150 nan 0.000 0.442 88 T N -4.470 109.935 114.554 -0.249 0.000 2.906 88 T HA 0.698 5.053 4.350 0.008 0.000 0.295 88 T C -0.894 173.569 174.700 -0.396 0.000 1.075 88 T CA -0.724 61.286 62.100 -0.150 0.000 1.005 88 T CB 1.554 70.382 68.868 -0.067 0.000 1.136 88 T HN 0.098 nan 8.240 nan 0.000 0.498 89 F N -0.013 119.924 119.950 -0.023 0.000 2.599 89 F HA 0.717 5.251 4.527 0.010 0.000 0.311 89 F C 0.097 175.950 175.800 0.089 0.000 1.076 89 F CA -0.774 57.227 58.000 0.000 0.000 0.937 89 F CB 2.903 41.855 39.000 -0.079 0.000 1.282 89 F HN 0.671 nan 8.300 nan 0.000 0.460 90 S N 2.080 118.007 115.700 0.378 0.000 2.538 90 S HA 0.527 5.001 4.470 0.008 0.000 0.288 90 S C -1.347 173.470 174.600 0.362 0.000 1.108 90 S CA -0.556 57.827 58.200 0.305 0.000 0.971 90 S CB 1.852 65.184 63.200 0.219 0.000 1.041 90 S HN 0.528 nan 8.310 nan 0.000 0.483 91 L N 4.207 125.610 121.223 0.299 0.000 2.410 91 L HA 0.425 4.770 4.340 0.008 0.000 0.273 91 L C -0.735 176.181 176.870 0.076 0.000 1.152 91 L CA 0.342 55.277 54.840 0.158 0.000 0.855 91 L CB -0.058 42.063 42.059 0.103 0.000 1.129 91 L HN 0.583 nan 8.230 nan 0.000 0.463 92 I N 4.618 125.197 120.570 0.015 0.000 2.371 92 I HA 0.161 4.336 4.170 0.008 0.000 0.290 92 I C -0.180 175.925 176.117 -0.020 0.000 1.028 92 I CA -0.223 61.083 61.300 0.009 0.000 1.345 92 I CB 0.880 38.888 38.000 0.013 0.000 1.407 92 I HN 0.562 nan 8.210 nan 0.000 0.501 93 D N 6.322 126.714 120.400 -0.014 0.000 2.454 93 D HA 0.144 4.789 4.640 0.008 0.000 0.225 93 D C 0.471 176.757 176.300 -0.023 0.000 1.081 93 D CA -0.253 53.737 54.000 -0.017 0.000 0.864 93 D CB 1.149 41.945 40.800 -0.008 0.000 1.040 93 D HN 0.489 nan 8.370 nan 0.000 0.517 94 Q N 1.229 121.014 119.800 -0.025 0.000 2.482 94 Q HA -0.027 4.317 4.340 0.008 0.000 0.209 94 Q C 1.417 177.403 176.000 -0.022 0.000 0.961 94 Q CA 0.725 56.513 55.803 -0.026 0.000 0.945 94 Q CB 0.291 29.013 28.738 -0.026 0.000 1.012 94 Q HN 0.530 nan 8.270 nan 0.000 0.515 95 T N -3.297 111.246 114.554 -0.019 0.000 3.107 95 T HA 0.121 4.476 4.350 0.008 0.000 0.249 95 T C 0.797 175.488 174.700 -0.015 0.000 1.096 95 T CA -0.134 61.956 62.100 -0.015 0.000 1.012 95 T CB -0.338 68.523 68.868 -0.012 0.000 0.977 95 T HN 0.353 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.575 4.570 0.008 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