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 3ahs_1_A DATA FIRST_RESID 1 DATA SEQUENCE cDIPQSTNcG GNVYSNDDIN TAIQGALDDV ADGDRPDNYP HQYYDEASED DATA SEQUENCE ITLccGSGPW SEFPLVYNGP YYSSRDNYVS PGPDRVIYQT NTGEFcATVT DATA SEQUENCE HTGAASYDGF TQcS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.204 174.090 0.190 0.000 1.270 1 c CA 0.000 56.415 56.329 0.144 0.000 1.963 1 c CB 0.000 42.586 42.510 0.127 0.000 2.134 2 D N 0.955 121.412 120.400 0.097 0.000 2.443 2 D HA 0.390 5.032 4.640 0.004 0.000 0.239 2 D C 0.278 176.532 176.300 -0.076 0.000 1.136 2 D CA 0.410 54.422 54.000 0.020 0.000 0.879 2 D CB 0.488 41.282 40.800 -0.011 0.000 1.195 2 D HN 0.588 nan 8.370 nan 0.000 0.443 3 I N 4.086 124.508 120.570 -0.246 0.000 2.598 3 I HA 0.038 4.210 4.170 0.004 0.000 0.284 3 I C -1.607 174.280 176.117 -0.384 0.000 1.140 3 I CA -1.344 59.585 61.300 -0.618 0.000 1.420 3 I CB 0.312 38.008 38.000 -0.508 0.000 1.387 3 I HN 0.130 nan 8.210 nan 0.000 0.553 4 P HA 0.022 nan 4.420 nan 0.000 0.272 4 P C -0.090 177.121 177.300 -0.148 0.000 1.230 4 P CA -0.353 62.634 63.100 -0.188 0.000 0.788 4 P CB 0.733 32.355 31.700 -0.132 0.000 0.949 5 Q N -0.204 119.545 119.800 -0.085 0.000 2.124 5 Q HA -0.022 4.320 4.340 0.004 0.000 0.202 5 Q C 0.857 176.833 176.000 -0.041 0.000 0.977 5 Q CA 1.418 57.186 55.803 -0.059 0.000 0.850 5 Q CB -0.134 28.582 28.738 -0.037 0.000 0.901 5 Q HN 0.469 nan 8.270 nan 0.000 0.429 6 S N -1.461 114.220 115.700 -0.032 0.000 2.579 6 S HA 0.491 4.963 4.470 0.004 0.000 0.272 6 S C -1.361 173.243 174.600 0.007 0.000 1.141 6 S CA -0.488 57.712 58.200 -0.001 0.000 0.843 6 S CB 2.194 65.397 63.200 0.005 0.000 1.122 6 S HN 0.073 nan 8.310 nan 0.000 0.468 7 T N 2.391 116.973 114.554 0.046 0.000 2.933 7 T HA 0.515 4.867 4.350 0.004 0.000 0.305 7 T C -1.814 172.936 174.700 0.084 0.000 1.092 7 T CA -0.642 61.497 62.100 0.064 0.000 1.008 7 T CB 1.213 70.128 68.868 0.079 0.000 1.102 7 T HN 0.519 nan 8.240 nan 0.000 0.469 8 N N 3.394 122.130 118.700 0.061 0.000 2.511 8 N HA 0.323 5.065 4.740 0.004 0.000 0.249 8 N C -1.115 174.434 175.510 0.066 0.000 0.971 8 N CA -0.370 52.709 53.050 0.049 0.000 0.938 8 N CB 0.477 38.979 38.487 0.025 0.000 1.131 8 N HN 0.556 nan 8.380 nan 0.000 0.505 9 c N 2.605 121.267 118.600 0.103 0.000 2.146 9 c HA 0.489 5.062 4.570 0.004 0.000 0.338 9 c C 1.383 175.524 174.090 0.085 0.000 1.074 9 c CA -0.424 55.970 56.329 0.109 0.000 1.527 9 c CB -0.748 41.878 42.510 0.194 0.000 1.915 9 c HN 0.868 nan 8.230 nan 0.000 0.453 10 G N 2.418 111.255 108.800 0.061 0.000 2.321 10 G HA2 0.062 4.025 3.960 0.004 0.000 0.287 10 G HA3 0.062 4.025 3.960 0.004 0.000 0.287 10 G C 1.069 175.996 174.900 0.045 0.000 1.018 10 G CA 0.852 45.985 45.100 0.055 0.000 0.855 10 G HN 2.031 nan 8.290 nan 0.000 0.507 11 G N -1.528 107.290 108.800 0.031 0.000 2.213 11 G HA2 -0.268 3.694 3.960 0.004 0.000 0.226 11 G HA3 -0.268 3.694 3.960 0.004 0.000 0.226 11 G C 0.149 175.047 174.900 -0.004 0.000 0.992 11 G CA 0.322 45.431 45.100 0.015 0.000 0.632 11 G HN 0.984 nan 8.290 nan 0.000 0.511 12 N N 1.023 119.715 118.700 -0.013 0.000 2.420 12 N HA 0.469 5.212 4.740 0.004 0.000 0.249 12 N C 0.010 175.363 175.510 -0.261 0.000 1.033 12 N CA 0.006 52.980 53.050 -0.126 0.000 0.944 12 N CB 1.809 40.205 38.487 -0.153 0.000 1.113 12 N HN 0.154 nan 8.380 nan 0.000 0.502 13 V N 4.013 123.801 119.914 -0.209 0.000 2.432 13 V HA 0.282 4.404 4.120 0.004 0.000 0.275 13 V C -0.482 175.472 176.094 -0.233 0.000 1.043 13 V CA -0.333 61.881 62.300 -0.144 0.000 0.925 13 V CB -0.240 31.555 31.823 -0.047 0.000 0.985 13 V HN 0.438 nan 8.190 nan 0.000 0.466 14 Y N 2.101 122.440 120.300 0.065 0.000 2.468 14 Y HA 0.563 5.115 4.550 0.004 0.000 0.342 14 Y C 0.703 176.613 175.900 0.016 0.000 1.021 14 Y CA -0.687 57.436 58.100 0.039 0.000 1.079 14 Y CB 2.068 40.477 38.460 -0.085 0.000 1.226 14 Y HN 0.692 nan 8.280 nan 0.000 0.460 15 S N 0.711 116.523 115.700 0.186 0.000 2.693 15 S HA 0.106 4.578 4.470 0.004 0.000 0.276 15 S C 1.120 175.731 174.600 0.019 0.000 1.192 15 S CA -0.496 57.751 58.200 0.078 0.000 0.994 15 S CB 0.969 64.209 63.200 0.067 0.000 1.012 15 S HN 0.867 nan 8.310 nan 0.000 0.550 16 N N 1.095 119.774 118.700 -0.035 0.000 2.137 16 N HA -0.216 4.526 4.740 0.004 0.000 0.190 16 N C 0.703 176.171 175.510 -0.070 0.000 1.017 16 N CA 2.097 55.091 53.050 -0.093 0.000 0.859 16 N CB -0.862 37.563 38.487 -0.104 0.000 1.002 16 N HN 0.679 nan 8.380 nan 0.000 0.428 17 D N 0.884 121.268 120.400 -0.026 0.000 2.117 17 D HA -0.120 4.522 4.640 0.004 0.000 0.198 17 D C 1.331 177.629 176.300 -0.003 0.000 0.982 17 D CA 0.876 54.868 54.000 -0.014 0.000 0.828 17 D CB -0.450 40.355 40.800 0.007 0.000 0.967 17 D HN 0.374 nan 8.370 nan 0.000 0.464 18 D N 0.643 121.062 120.400 0.032 0.000 2.123 18 D HA -0.111 4.532 4.640 0.004 0.000 0.196 18 D C 2.354 178.625 176.300 -0.048 0.000 0.992 18 D CA 0.531 54.551 54.000 0.034 0.000 0.833 18 D CB -0.208 40.667 40.800 0.125 0.000 0.954 18 D HN 0.290 nan 8.370 nan 0.000 0.455 19 I N 1.125 121.649 120.570 -0.077 0.000 2.202 19 I HA -0.229 3.943 4.170 0.004 0.000 0.242 19 I C 2.215 178.277 176.117 -0.092 0.000 1.091 19 I CA 0.725 61.961 61.300 -0.107 0.000 1.368 19 I CB -0.260 37.634 38.000 -0.176 0.000 1.058 19 I HN -0.054 nan 8.210 nan 0.000 0.410 20 N N 0.434 119.074 118.700 -0.100 0.000 2.104 20 N HA -0.153 4.590 4.740 0.004 0.000 0.190 20 N C 1.857 177.311 175.510 -0.095 0.000 1.024 20 N CA 1.877 54.868 53.050 -0.097 0.000 0.853 20 N CB -0.362 38.074 38.487 -0.085 0.000 1.008 20 N HN 0.326 nan 8.380 nan 0.000 0.424 21 T N 1.183 115.699 114.554 -0.063 0.000 2.788 21 T HA -0.068 4.285 4.350 0.004 0.000 0.268 21 T C 1.965 176.628 174.700 -0.062 0.000 1.044 21 T CA 1.287 63.359 62.100 -0.046 0.000 1.139 21 T CB -0.227 68.641 68.868 -0.001 0.000 0.867 21 T HN 0.342 nan 8.240 nan 0.000 0.454 22 A N 1.210 124.005 122.820 -0.042 0.000 1.858 22 A HA -0.023 4.299 4.320 0.004 0.000 0.216 22 A C 2.273 179.688 177.584 -0.282 0.000 1.190 22 A CA 1.270 53.312 52.037 0.008 0.000 0.617 22 A CB -0.769 18.282 19.000 0.085 0.000 0.827 22 A HN 0.521 nan 8.150 nan 0.000 0.443 23 I N -0.520 119.887 120.570 -0.271 0.000 2.179 23 I HA -0.274 3.898 4.170 0.004 0.000 0.242 23 I C 2.659 178.466 176.117 -0.516 0.000 1.088 23 I CA 1.220 62.221 61.300 -0.499 0.000 1.357 23 I CB -0.404 37.379 38.000 -0.361 0.000 1.051 23 I HN 0.319 nan 8.210 nan 0.000 0.409 24 Q N 0.660 120.267 119.800 -0.321 0.000 2.124 24 Q HA -0.115 4.227 4.340 0.004 0.000 0.202 24 Q C 2.348 178.178 176.000 -0.284 0.000 0.977 24 Q CA 1.695 57.346 55.803 -0.255 0.000 0.850 24 Q CB -0.823 27.823 28.738 -0.153 0.000 0.901 24 Q HN 0.611 nan 8.270 nan 0.000 0.429 25 G N 0.793 109.390 108.800 -0.339 0.000 2.418 25 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 25 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 25 G C 1.569 176.098 174.900 -0.618 0.000 1.158 25 G CA 1.194 46.082 45.100 -0.352 0.000 0.771 25 G HN 0.462 nan 8.290 nan 0.000 0.545 26 A N 0.469 122.611 122.820 -1.129 0.000 1.933 26 A HA 0.129 4.452 4.320 0.004 0.000 0.218 26 A C 2.317 179.712 177.584 -0.316 0.000 1.175 26 A CA 1.139 52.645 52.037 -0.885 0.000 0.628 26 A CB -0.325 18.205 19.000 -0.783 0.000 0.814 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 L N -0.354 120.666 121.223 -0.338 0.000 2.554 27 L HA 0.023 4.365 4.340 0.004 0.000 0.226 27 L C 0.447 177.260 176.870 -0.094 0.000 1.137 27 L CA 0.085 54.823 54.840 -0.171 0.000 0.863 27 L CB -0.203 41.736 42.059 -0.201 0.000 0.985 27 L HN 0.225 nan 8.230 nan 0.000 0.451 28 D N 1.245 121.584 120.400 -0.102 0.000 2.508 28 D HA -0.015 4.627 4.640 0.004 0.000 0.224 28 D C 0.320 176.620 176.300 -0.000 0.000 1.171 28 D CA -0.093 53.878 54.000 -0.048 0.000 1.006 28 D CB 0.363 41.132 40.800 -0.051 0.000 1.073 28 D HN 0.224 nan 8.370 nan 0.000 0.513 29 D N 1.268 121.673 120.400 0.009 0.000 2.402 29 D HA 0.003 4.646 4.640 0.004 0.000 0.216 29 D C 0.671 176.986 176.300 0.026 0.000 1.128 29 D CA -0.434 53.587 54.000 0.034 0.000 0.833 29 D CB -0.358 40.467 40.800 0.042 0.000 0.971 29 D HN 0.152 nan 8.370 nan 0.000 0.503 30 V N -1.866 118.056 119.914 0.012 0.000 2.686 30 V HA 0.769 4.891 4.120 0.004 0.000 0.295 30 V C 0.597 176.697 176.094 0.009 0.000 1.057 30 V CA -1.303 61.002 62.300 0.008 0.000 1.012 30 V CB 0.810 32.632 31.823 -0.001 0.000 1.006 30 V HN 0.224 nan 8.190 nan 0.000 0.477 31 A N 3.513 126.339 122.820 0.009 0.000 2.498 31 A HA 0.442 4.764 4.320 0.004 0.000 0.239 31 A C 0.506 178.089 177.584 -0.002 0.000 1.068 31 A CA 0.416 52.458 52.037 0.008 0.000 0.766 31 A CB -0.190 18.815 19.000 0.008 0.000 1.003 31 A HN 1.172 nan 8.150 nan 0.000 0.497 32 D N 2.022 122.418 120.400 -0.007 0.000 2.838 32 D HA 0.367 5.009 4.640 0.004 0.000 0.245 32 D C 1.140 177.433 176.300 -0.012 0.000 1.424 32 D CA 0.485 54.476 54.000 -0.015 0.000 1.214 32 D CB -1.075 39.707 40.800 -0.029 0.000 0.937 32 D HN 0.710 nan 8.370 nan 0.000 0.232 33 G N -0.222 108.538 108.800 -0.067 0.000 2.554 33 G HA2 0.241 4.203 3.960 0.004 0.000 0.238 33 G HA3 0.241 4.203 3.960 0.004 0.000 0.238 33 G C -0.242 174.615 174.900 -0.072 0.000 1.259 33 G CA -0.245 44.783 45.100 -0.121 0.000 0.843 33 G HN 0.180 nan 8.290 nan 0.000 0.582 34 D N -0.017 120.326 120.400 -0.095 0.000 2.344 34 D HA 0.210 4.852 4.640 0.004 0.000 0.244 34 D C 0.905 177.319 176.300 0.190 0.000 1.134 34 D CA 0.107 54.148 54.000 0.067 0.000 0.930 34 D CB 0.857 41.753 40.800 0.160 0.000 1.175 34 D HN 0.288 nan 8.370 nan 0.000 0.437 35 R N 1.376 122.019 120.500 0.239 0.000 2.539 35 R HA 0.298 4.641 4.340 0.004 0.000 0.275 35 R C -2.071 174.475 176.300 0.411 0.000 1.077 35 R CA -1.314 54.971 56.100 0.308 0.000 1.097 35 R CB -0.184 30.257 30.300 0.235 0.000 1.018 35 R HN 0.202 nan 8.270 nan 0.000 0.483 36 P HA -0.001 nan 4.420 nan 0.000 0.269 36 P C -0.883 176.518 177.300 0.169 0.000 1.209 36 P CA -0.118 63.064 63.100 0.136 0.000 0.776 36 P CB 0.414 32.245 31.700 0.219 0.000 0.876 37 D N 2.225 122.648 120.400 0.039 0.000 2.488 37 D HA -0.009 4.633 4.640 0.004 0.000 0.238 37 D C 0.995 177.421 176.300 0.210 0.000 1.138 37 D CA 0.834 54.904 54.000 0.117 0.000 0.873 37 D CB -0.268 40.580 40.800 0.081 0.000 1.183 37 D HN 0.323 nan 8.370 nan 0.000 0.458 38 N N 0.257 119.025 118.700 0.113 0.000 2.900 38 N HA -0.251 4.491 4.740 0.004 0.000 0.240 38 N C -1.136 174.225 175.510 -0.248 0.000 0.953 38 N CA 1.127 54.137 53.050 -0.066 0.000 0.950 38 N CB -1.097 37.303 38.487 -0.145 0.000 1.102 38 N HN 0.460 nan 8.380 nan 0.000 0.593 39 Y N -0.544 119.914 120.300 0.263 0.000 2.562 39 Y HA 0.487 5.039 4.550 0.004 0.000 0.345 39 Y C -2.104 174.050 175.900 0.422 0.000 1.045 39 Y CA -1.733 56.545 58.100 0.296 0.000 1.028 39 Y CB 1.782 40.290 38.460 0.080 0.000 1.297 39 Y HN -0.200 nan 8.280 nan 0.000 0.463 40 P HA 0.126 nan 4.420 nan 0.000 0.272 40 P C -1.113 176.375 177.300 0.313 0.000 1.230 40 P CA 0.264 63.709 63.100 0.575 0.000 0.788 40 P CB 1.028 33.056 31.700 0.547 0.000 0.949 41 H N -2.118 117.083 119.070 0.218 0.000 2.907 41 H HA 0.434 4.992 4.556 0.004 0.000 0.361 41 H C -0.317 175.065 175.328 0.091 0.000 1.194 41 H CA -1.265 54.842 56.048 0.099 0.000 1.152 41 H CB 0.506 30.271 29.762 0.004 0.000 1.867 41 H HN 0.372 nan 8.280 nan 0.000 0.561 42 Q N 0.913 120.867 119.800 0.257 0.000 2.315 42 Q HA 0.013 4.356 4.340 0.004 0.000 0.289 42 Q C -1.168 174.879 176.000 0.078 0.000 1.044 42 Q CA -0.261 55.553 55.803 0.017 0.000 0.920 42 Q CB 0.262 28.871 28.738 -0.215 0.000 1.214 42 Q HN 0.715 nan 8.270 nan 0.000 0.392 43 Y N 4.971 125.209 120.300 -0.103 0.000 2.365 43 Y HA 0.223 4.775 4.550 0.004 0.000 0.340 43 Y C -1.685 174.161 175.900 -0.091 0.000 1.016 43 Y CA -0.617 57.485 58.100 0.003 0.000 1.196 43 Y CB 0.408 38.850 38.460 -0.030 0.000 1.167 43 Y HN 0.509 nan 8.280 nan 0.000 0.509 44 Y N 4.875 124.883 120.300 -0.487 0.000 2.404 44 Y HA 0.199 4.751 4.550 0.003 0.000 0.344 44 Y C -0.058 175.386 175.900 -0.760 0.000 0.970 44 Y CA -0.823 57.028 58.100 -0.415 0.000 1.180 44 Y CB 0.688 39.061 38.460 -0.144 0.000 1.138 44 Y HN 0.597 nan 8.280 nan 0.000 0.510 45 D N 2.944 123.089 120.400 -0.425 0.000 2.325 45 D HA 0.059 4.701 4.640 0.004 0.000 0.251 45 D C -0.520 175.776 176.300 -0.008 0.000 1.196 45 D CA -0.348 53.510 54.000 -0.236 0.000 0.866 45 D CB 0.637 41.440 40.800 0.005 0.000 1.101 45 D HN 0.426 nan 8.370 nan 0.000 0.476 46 E N 2.941 123.161 120.200 0.033 0.000 2.152 46 E HA 0.369 4.721 4.350 0.004 0.000 0.285 46 E C 0.568 177.202 176.600 0.057 0.000 1.043 46 E CA -0.420 56.013 56.400 0.055 0.000 0.839 46 E CB 1.064 30.804 29.700 0.068 0.000 1.069 46 E HN 0.395 nan 8.360 nan 0.000 0.399 47 A N 3.660 126.510 122.820 0.050 0.000 1.986 47 A HA -0.230 4.092 4.320 0.004 0.000 0.220 47 A C 2.004 179.611 177.584 0.038 0.000 1.171 47 A CA 2.199 54.263 52.037 0.045 0.000 0.640 47 A CB -0.757 18.266 19.000 0.039 0.000 0.811 47 A HN 0.703 nan 8.150 nan 0.000 0.451 48 S N -0.694 115.028 115.700 0.037 0.000 2.496 48 S HA 0.055 4.528 4.470 0.004 0.000 0.224 48 S C 0.658 175.282 174.600 0.040 0.000 0.996 48 S CA 0.247 58.466 58.200 0.033 0.000 0.927 48 S CB -0.139 63.077 63.200 0.028 0.000 0.774 48 S HN 0.654 nan 8.310 nan 0.000 0.524 49 E N 0.910 121.143 120.200 0.054 0.000 2.322 49 E HA 0.313 4.666 4.350 0.004 0.000 0.257 49 E C -0.884 175.746 176.600 0.051 0.000 1.155 49 E CA -0.282 56.157 56.400 0.066 0.000 0.936 49 E CB 0.417 30.181 29.700 0.108 0.000 1.130 49 E HN 0.163 nan 8.360 nan 0.000 0.465 50 D N 0.767 121.194 120.400 0.045 0.000 2.891 50 D HA 0.164 4.806 4.640 0.004 0.000 0.332 50 D C -1.016 175.284 176.300 0.000 0.000 1.369 50 D CA -0.243 53.770 54.000 0.021 0.000 0.827 50 D CB -0.016 40.795 40.800 0.018 0.000 1.141 50 D HN 0.146 nan 8.370 nan 0.000 0.464 51 I N 1.276 121.845 120.570 -0.002 0.000 2.371 51 I HA 0.211 4.384 4.170 0.004 0.000 0.290 51 I C 0.536 176.591 176.117 -0.103 0.000 1.028 51 I CA -0.089 61.174 61.300 -0.061 0.000 1.345 51 I CB 0.933 38.898 38.000 -0.058 0.000 1.407 51 I HN -0.027 nan 8.210 nan 0.000 0.501 52 T N 7.719 122.195 114.554 -0.130 0.000 2.743 52 T HA 0.528 4.880 4.350 0.004 0.000 0.292 52 T C 0.268 174.834 174.700 -0.223 0.000 0.972 52 T CA -0.484 61.534 62.100 -0.138 0.000 0.967 52 T CB 0.729 69.546 68.868 -0.086 0.000 0.926 52 T HN 0.247 nan 8.240 nan 0.000 0.459 53 L N 2.816 123.872 121.223 -0.278 0.000 2.312 53 L HA 0.369 4.711 4.340 0.004 0.000 0.281 53 L C 1.478 178.212 176.870 -0.225 0.000 1.070 53 L CA -0.895 53.719 54.840 -0.377 0.000 0.805 53 L CB 0.988 42.697 42.059 -0.583 0.000 1.174 53 L HN 0.885 nan 8.230 nan 0.000 0.434 54 c N -1.258 117.207 118.600 -0.226 0.000 2.974 54 c HA 0.293 4.866 4.570 0.004 0.000 0.282 54 c C 1.204 175.262 174.090 -0.054 0.000 1.292 54 c CA -1.216 55.052 56.329 -0.102 0.000 1.710 54 c CB -1.623 40.858 42.510 -0.048 0.000 2.036 54 c HN 0.853 nan 8.230 nan 0.000 0.629 55 c N 0.500 119.055 118.600 -0.074 0.000 2.352 55 c HA 0.906 5.478 4.570 0.004 0.000 0.387 55 c C 1.504 175.646 174.090 0.087 0.000 1.294 55 c CA 0.389 56.732 56.329 0.023 0.000 2.137 55 c CB 0.299 42.835 42.510 0.043 0.000 2.146 55 c HN 0.605 nan 8.230 nan 0.000 0.559 56 G N 0.081 108.958 108.800 0.129 0.000 3.286 56 G HA2 0.400 4.362 3.960 0.004 0.000 0.173 56 G HA3 0.400 4.362 3.960 0.004 0.000 0.173 56 G C 0.277 175.331 174.900 0.257 0.000 1.704 56 G CA 0.251 45.437 45.100 0.143 0.000 1.041 56 G HN 1.125 nan 8.290 nan 0.000 0.561 57 S N -0.029 115.748 115.700 0.128 0.000 2.558 57 S HA 0.383 4.855 4.470 0.004 0.000 0.291 57 S C 1.097 175.577 174.600 -0.200 0.000 1.306 57 S CA 0.215 58.420 58.200 0.007 0.000 1.056 57 S CB -0.222 62.940 63.200 -0.063 0.000 0.836 57 S HN 0.873 nan 8.310 nan 0.000 0.504 58 G N 4.020 112.318 108.800 -0.836 0.000 2.712 58 G HA2 0.341 4.303 3.960 0.004 0.000 0.258 58 G HA3 0.341 4.303 3.960 0.004 0.000 0.258 58 G C -2.554 171.973 174.900 -0.622 0.000 1.241 58 G CA -0.974 43.265 45.100 -1.434 0.000 0.923 58 G HN 0.660 nan 8.290 nan 0.000 0.548 59 P HA 0.165 nan 4.420 nan 0.000 0.274 59 P C -0.749 176.267 177.300 -0.473 0.000 1.231 59 P CA -0.032 62.745 63.100 -0.537 0.000 0.790 59 P CB 0.876 32.412 31.700 -0.274 0.000 0.951 60 W N 0.266 121.482 121.300 -0.140 0.000 2.761 60 W HA 0.441 5.103 4.660 0.004 0.000 0.340 60 W C -0.119 176.246 176.519 -0.257 0.000 1.072 60 W CA -0.397 56.832 57.345 -0.193 0.000 1.215 60 W CB 1.629 31.053 29.460 -0.060 0.000 1.420 60 W HN 0.218 nan 8.180 nan 0.000 0.519 61 S N 0.552 116.095 115.700 -0.261 0.000 2.634 61 S HA 0.515 4.987 4.470 0.004 0.000 0.296 61 S C -1.042 173.346 174.600 -0.354 0.000 1.104 61 S CA -0.780 57.191 58.200 -0.382 0.000 0.920 61 S CB 2.956 65.744 63.200 -0.686 0.000 1.111 61 S HN 0.423 nan 8.310 nan 0.000 0.493 62 E N 0.662 120.775 120.200 -0.144 0.000 2.292 62 E HA 0.606 4.958 4.350 0.004 0.000 0.272 62 E C -1.983 174.713 176.600 0.160 0.000 0.881 62 E CA -0.517 55.850 56.400 -0.056 0.000 0.754 62 E CB 1.268 30.910 29.700 -0.097 0.000 1.201 62 E HN 0.441 nan 8.360 nan 0.000 0.425 63 F N 4.020 123.983 119.950 0.022 0.000 2.601 63 F HA 0.530 5.059 4.527 0.003 0.000 0.309 63 F C -2.605 173.046 175.800 -0.248 0.000 1.089 63 F CA -2.209 55.789 58.000 -0.004 0.000 0.940 63 F CB 2.263 41.326 39.000 0.106 0.000 1.273 63 F HN 0.326 nan 8.300 nan 0.000 0.450 64 P HA 0.162 nan 4.420 nan 0.000 0.271 64 P C -1.263 175.777 177.300 -0.433 0.000 1.216 64 P CA -0.094 62.509 63.100 -0.829 0.000 0.771 64 P CB 0.693 31.518 31.700 -1.458 0.000 0.864 65 L N 6.189 127.166 121.223 -0.410 0.000 2.262 65 L HA 0.499 4.841 4.340 0.004 0.000 0.288 65 L C -0.542 175.985 176.870 -0.572 0.000 1.035 65 L CA -0.326 54.210 54.840 -0.507 0.000 0.820 65 L CB 0.341 41.983 42.059 -0.694 0.000 1.204 65 L HN 0.218 nan 8.230 nan 0.000 0.424 66 V N 2.008 121.702 119.914 -0.366 0.000 3.078 66 V HA 0.585 4.708 4.120 0.004 0.000 0.311 66 V C -0.810 175.252 176.094 -0.053 0.000 1.138 66 V CA -1.032 61.171 62.300 -0.161 0.000 1.007 66 V CB 1.450 33.273 31.823 0.001 0.000 1.045 66 V HN 0.516 nan 8.190 nan 0.000 0.432 67 Y N 2.012 122.464 120.300 0.254 0.000 2.397 67 Y HA 0.378 4.930 4.550 0.004 0.000 0.335 67 Y C 1.414 177.385 175.900 0.117 0.000 1.213 67 Y CA 0.502 58.717 58.100 0.191 0.000 1.391 67 Y CB 0.098 38.638 38.460 0.132 0.000 1.293 67 Y HN 0.902 nan 8.280 nan 0.000 0.557 68 N N 0.089 118.947 118.700 0.263 0.000 2.725 68 N HA -0.156 4.586 4.740 0.004 0.000 0.251 68 N C 0.134 175.719 175.510 0.125 0.000 1.031 68 N CA 0.789 53.933 53.050 0.157 0.000 0.720 68 N CB -1.040 37.525 38.487 0.131 0.000 0.930 68 N HN 0.947 nan 8.380 nan 0.000 0.543 69 G N 0.425 109.297 108.800 0.120 0.000 2.553 69 G HA2 0.504 4.466 3.960 0.004 0.000 0.278 69 G HA3 0.504 4.466 3.960 0.004 0.000 0.278 69 G C -1.800 173.161 174.900 0.101 0.000 1.349 69 G CA -0.504 44.669 45.100 0.121 0.000 1.037 69 G HN 0.141 nan 8.290 nan 0.000 0.508 70 P HA 0.164 nan 4.420 nan 0.000 0.276 70 P C -0.914 176.553 177.300 0.279 0.000 1.244 70 P CA -0.551 62.691 63.100 0.237 0.000 0.801 70 P CB 0.735 32.574 31.700 0.231 0.000 1.006 71 Y N 2.376 122.781 120.300 0.176 0.000 2.811 71 Y HA 0.066 4.618 4.550 0.004 0.000 0.334 71 Y C -0.702 175.285 175.900 0.145 0.000 1.247 71 Y CA 0.628 58.731 58.100 0.006 0.000 1.526 71 Y CB -0.010 38.239 38.460 -0.352 0.000 1.284 71 Y HN 0.380 nan 8.280 nan 0.000 0.586 72 Y N 4.150 124.023 120.300 -0.711 0.000 2.562 72 Y HA 0.586 5.138 4.550 0.003 0.000 0.345 72 Y C -1.211 174.126 175.900 -0.940 0.000 1.045 72 Y CA -0.670 57.058 58.100 -0.620 0.000 1.028 72 Y CB 1.878 40.207 38.460 -0.218 0.000 1.297 72 Y HN 0.697 nan 8.280 nan 0.000 0.463 73 S N 2.424 117.106 115.700 -1.697 0.000 2.552 73 S HA 0.758 5.230 4.470 0.004 0.000 0.272 73 S C -1.705 172.349 174.600 -0.910 0.000 1.150 73 S CA -0.073 57.491 58.200 -1.060 0.000 0.849 73 S CB 0.807 63.611 63.200 -0.660 0.000 1.113 73 S HN 1.281 nan 8.310 nan 0.000 0.458 74 S N 2.198 117.677 115.700 -0.369 0.000 2.651 74 S HA 0.515 4.987 4.470 0.004 0.000 0.279 74 S C 0.872 175.523 174.600 0.086 0.000 1.148 74 S CA -0.544 57.606 58.200 -0.083 0.000 0.837 74 S CB 1.372 64.594 63.200 0.037 0.000 1.138 74 S HN 1.048 nan 8.310 nan 0.000 0.478 75 R N 0.296 120.857 120.500 0.101 0.000 2.120 75 R HA -0.066 4.276 4.340 0.004 0.000 0.234 75 R C 0.399 176.758 176.300 0.098 0.000 1.123 75 R CA 1.844 58.007 56.100 0.105 0.000 0.975 75 R CB -0.762 29.574 30.300 0.060 0.000 0.866 75 R HN 0.592 nan 8.270 nan 0.000 0.446 76 D N 0.467 120.922 120.400 0.091 0.000 2.194 76 D HA -0.002 4.640 4.640 0.004 0.000 0.204 76 D C -0.035 176.325 176.300 0.099 0.000 0.964 76 D CA 0.843 54.894 54.000 0.084 0.000 0.846 76 D CB 0.080 40.927 40.800 0.078 0.000 0.962 76 D HN 0.252 nan 8.370 nan 0.000 0.490 77 N N 0.282 119.050 118.700 0.114 0.000 2.727 77 N HA 0.022 4.765 4.740 0.004 0.000 0.252 77 N C -1.308 174.254 175.510 0.086 0.000 1.283 77 N CA -0.373 52.742 53.050 0.110 0.000 0.782 77 N CB 1.092 39.650 38.487 0.117 0.000 1.199 77 N HN 0.096 nan 8.380 nan 0.000 0.520 78 Y N 1.342 121.643 120.300 0.002 0.000 2.299 78 Y HA 0.439 4.991 4.550 0.003 0.000 0.326 78 Y C -0.509 175.393 175.900 0.004 0.000 1.164 78 Y CA -0.172 57.922 58.100 -0.009 0.000 1.234 78 Y CB 0.904 39.375 38.460 0.019 0.000 1.219 78 Y HN 0.039 nan 8.280 nan 0.000 0.497 79 V N 5.545 124.936 119.914 -0.872 0.000 2.686 79 V HA 0.224 4.346 4.120 0.004 0.000 0.306 79 V C -0.344 175.271 176.094 -0.800 0.000 1.065 79 V CA -1.118 60.815 62.300 -0.611 0.000 0.894 79 V CB 1.739 33.386 31.823 -0.294 0.000 1.004 79 V HN 0.867 nan 8.190 nan 0.000 0.424 80 S N 6.068 121.520 115.700 -0.414 0.000 2.552 80 S HA 0.170 4.642 4.470 0.004 0.000 0.289 80 S C -0.847 173.750 174.600 -0.005 0.000 1.304 80 S CA -0.514 57.635 58.200 -0.086 0.000 1.063 80 S CB 0.905 64.176 63.200 0.119 0.000 0.848 80 S HN 0.718 nan 8.310 nan 0.000 0.499 81 P HA 0.157 nan 4.420 nan 0.000 0.233 81 P C 0.993 178.110 177.300 -0.306 0.000 1.167 81 P CA 0.961 63.712 63.100 -0.581 0.000 0.770 81 P CB -0.807 30.469 31.700 -0.707 0.000 0.837 82 G N 1.653 110.409 108.800 -0.073 0.000 2.752 82 G HA2 -0.199 3.763 3.960 0.004 0.000 0.234 82 G HA3 -0.199 3.763 3.960 0.004 0.000 0.234 82 G C -1.844 173.078 174.900 0.038 0.000 1.367 82 G CA 0.054 45.156 45.100 0.002 0.000 0.879 82 G HN 0.104 nan 8.290 nan 0.000 0.563 83 P HA 0.184 nan 4.420 nan 0.000 0.235 83 P C -0.146 177.206 177.300 0.087 0.000 1.177 83 P CA 0.832 64.028 63.100 0.161 0.000 0.785 83 P CB 0.258 32.045 31.700 0.145 0.000 0.885 84 D N 0.959 121.348 120.400 -0.019 0.000 2.163 84 D HA 0.345 4.988 4.640 0.004 0.000 0.248 84 D C 0.441 176.605 176.300 -0.228 0.000 1.035 84 D CA -0.158 53.777 54.000 -0.109 0.000 0.872 84 D CB 1.723 42.468 40.800 -0.092 0.000 1.183 84 D HN -0.097 nan 8.370 nan 0.000 0.445 85 R N 0.566 120.906 120.500 -0.266 0.000 2.725 85 R HA 0.535 4.877 4.340 0.004 0.000 0.277 85 R C -0.964 175.172 176.300 -0.273 0.000 0.987 85 R CA -0.951 54.979 56.100 -0.283 0.000 0.901 85 R CB 1.903 32.021 30.300 -0.302 0.000 1.207 85 R HN 0.182 nan 8.270 nan 0.000 0.463 86 V N 3.649 123.465 119.914 -0.163 0.000 2.472 86 V HA 0.417 4.539 4.120 0.004 0.000 0.290 86 V C 0.160 176.187 176.094 -0.110 0.000 1.037 86 V CA -0.765 61.487 62.300 -0.080 0.000 0.908 86 V CB 1.695 33.562 31.823 0.073 0.000 0.985 86 V HN 0.451 nan 8.190 nan 0.000 0.454 87 I N 5.679 126.079 120.570 -0.284 0.000 2.377 87 I HA 0.525 4.698 4.170 0.004 0.000 0.293 87 I C -0.396 175.571 176.117 -0.250 0.000 0.987 87 I CA -0.739 60.318 61.300 -0.406 0.000 1.185 87 I CB 1.045 38.542 38.000 -0.838 0.000 1.341 87 I HN 0.790 nan 8.210 nan 0.000 0.455 88 Y N 3.382 123.583 120.300 -0.165 0.000 2.609 88 Y HA 0.567 5.119 4.550 0.003 0.000 0.342 88 Y C -0.445 175.490 175.900 0.059 0.000 1.058 88 Y CA -1.263 56.793 58.100 -0.073 0.000 1.055 88 Y CB 1.012 39.462 38.460 -0.016 0.000 1.292 88 Y HN 0.480 nan 8.280 nan 0.000 0.476 89 Q N 1.599 121.499 119.800 0.167 0.000 2.307 89 Q HA 0.200 4.542 4.340 0.004 0.000 0.259 89 Q C 0.388 176.453 176.000 0.109 0.000 0.998 89 Q CA 0.562 56.449 55.803 0.140 0.000 0.923 89 Q CB 1.678 30.510 28.738 0.157 0.000 1.196 89 Q HN 1.101 nan 8.270 nan 0.000 0.416 90 T N 3.430 117.956 114.554 -0.046 0.000 2.699 90 T HA -0.133 4.219 4.350 0.004 0.000 0.268 90 T C 1.084 175.847 174.700 0.107 0.000 1.036 90 T CA 1.633 63.732 62.100 -0.003 0.000 1.147 90 T CB 0.155 68.980 68.868 -0.071 0.000 0.862 90 T HN 0.516 nan 8.240 nan 0.000 0.446 91 N N 0.471 119.202 118.700 0.051 0.000 2.395 91 N HA 0.004 4.746 4.740 0.004 0.000 0.175 91 N C 2.061 177.606 175.510 0.058 0.000 1.029 91 N CA 1.392 54.467 53.050 0.042 0.000 0.897 91 N CB -0.104 38.384 38.487 0.003 0.000 0.991 91 N HN 0.648 nan 8.380 nan 0.000 0.441 92 T N -4.439 110.164 114.554 0.081 0.000 2.971 92 T HA 0.310 4.662 4.350 0.004 0.000 0.252 92 T C 1.400 176.154 174.700 0.089 0.000 1.022 92 T CA 0.652 62.795 62.100 0.071 0.000 0.980 92 T CB 0.534 69.439 68.868 0.062 0.000 1.044 92 T HN 0.172 nan 8.240 nan 0.000 0.501 93 G N 1.641 110.538 108.800 0.162 0.000 2.189 93 G HA2 -0.307 3.656 3.960 0.004 0.000 0.267 93 G HA3 -0.307 3.656 3.960 0.004 0.000 0.267 93 G C -0.123 174.864 174.900 0.144 0.000 0.975 93 G CA 0.411 45.593 45.100 0.136 0.000 0.644 93 G HN 0.909 nan 8.290 nan 0.000 0.537 94 E N -0.176 120.119 120.200 0.158 0.000 2.414 94 E HA 0.372 4.725 4.350 0.004 0.000 0.263 94 E C 0.357 177.073 176.600 0.193 0.000 1.000 94 E CA -0.933 55.556 56.400 0.148 0.000 0.914 94 E CB 0.089 29.857 29.700 0.113 0.000 0.948 94 E HN 0.318 nan 8.360 nan 0.000 0.444 95 F N 4.759 124.734 119.950 0.042 0.000 2.572 95 F HA 0.054 4.583 4.527 0.004 0.000 0.370 95 F C 0.215 176.008 175.800 -0.011 0.000 1.103 95 F CA -0.336 57.675 58.000 0.018 0.000 1.286 95 F CB 0.498 39.485 39.000 -0.023 0.000 1.105 95 F HN 0.546 nan 8.300 nan 0.000 0.583 96 c N 4.058 122.099 118.600 -0.931 0.000 2.378 96 c HA 0.803 5.375 4.570 0.004 0.000 0.389 96 c C 0.603 173.995 174.090 -1.162 0.000 1.394 96 c CA 0.369 56.197 56.329 -0.836 0.000 2.275 96 c CB -0.609 41.532 42.510 -0.614 0.000 2.567 96 c HN 1.018 nan 8.230 nan 0.000 0.556 97 A N 0.106 122.072 122.820 -1.424 0.000 2.567 97 A HA 0.597 4.919 4.320 0.004 0.000 0.291 97 A C -0.868 176.426 177.584 -0.483 0.000 1.048 97 A CA 0.142 51.670 52.037 -0.848 0.000 0.661 97 A CB 0.006 18.643 19.000 -0.605 0.000 1.288 97 A HN 0.390 nan 8.150 nan 0.000 0.424 98 T N -0.948 113.515 114.554 -0.153 0.000 2.829 98 T HA 0.793 5.145 4.350 0.004 0.000 0.280 98 T C -0.081 174.472 174.700 -0.245 0.000 0.999 98 T CA -0.065 61.950 62.100 -0.142 0.000 0.983 98 T CB 0.812 69.683 68.868 0.005 0.000 0.968 98 T HN 2.152 nan 8.240 nan 0.000 0.446 99 V N -0.856 118.838 119.914 -0.368 0.000 3.102 99 V HA 0.990 5.113 4.120 0.004 0.000 0.312 99 V C -0.493 175.416 176.094 -0.309 0.000 1.135 99 V CA -0.734 61.314 62.300 -0.421 0.000 1.022 99 V CB 1.668 32.994 31.823 -0.828 0.000 1.056 99 V HN 1.174 nan 8.190 nan 0.000 0.436 100 T N -0.819 113.673 114.554 -0.103 0.000 2.923 100 T HA 0.479 4.832 4.350 0.004 0.000 0.311 100 T C 0.068 174.892 174.700 0.206 0.000 1.183 100 T CA -0.377 61.749 62.100 0.043 0.000 1.020 100 T CB 1.509 70.408 68.868 0.053 0.000 1.165 100 T HN 0.879 nan 8.240 nan 0.000 0.482 101 H N 1.868 121.082 119.070 0.239 0.000 2.529 101 H HA 0.123 4.681 4.556 0.004 0.000 0.277 101 H C 0.816 176.162 175.328 0.030 0.000 0.999 101 H CA 0.588 56.665 56.048 0.048 0.000 1.256 101 H CB 0.021 29.702 29.762 -0.133 0.000 1.402 101 H HN 0.470 nan 8.280 nan 0.000 0.566 102 T N 0.310 114.962 114.554 0.163 0.000 2.853 102 T HA 0.254 4.606 4.350 0.004 0.000 0.298 102 T C 1.229 175.987 174.700 0.096 0.000 0.978 102 T CA 0.792 62.960 62.100 0.114 0.000 1.152 102 T CB 0.587 69.513 68.868 0.098 0.000 0.914 102 T HN 0.604 nan 8.240 nan 0.000 0.539 103 G N 2.081 110.930 108.800 0.082 0.000 2.148 103 G HA2 -0.102 3.861 3.960 0.004 0.000 0.254 103 G HA3 -0.102 3.861 3.960 0.004 0.000 0.254 103 G C 0.320 175.262 174.900 0.070 0.000 0.981 103 G CA 0.001 45.142 45.100 0.068 0.000 0.670 103 G HN 1.141 nan 8.290 nan 0.000 0.528 104 A N -0.319 122.550 122.820 0.083 0.000 2.296 104 A HA 0.873 5.195 4.320 0.004 0.000 0.264 104 A C 1.853 179.472 177.584 0.059 0.000 1.097 104 A CA 0.771 52.856 52.037 0.080 0.000 0.811 104 A CB 0.291 19.350 19.000 0.098 0.000 1.072 104 A HN 1.654 nan 8.150 nan 0.000 0.495 105 A N -0.105 122.746 122.820 0.051 0.000 2.019 105 A HA 0.268 4.591 4.320 0.004 0.000 0.219 105 A C 1.283 178.888 177.584 0.036 0.000 1.164 105 A CA 1.981 54.042 52.037 0.039 0.000 0.644 105 A CB -0.711 18.310 19.000 0.034 0.000 0.805 105 A HN 1.958 nan 8.150 nan 0.000 0.449 106 S N -4.581 111.139 115.700 0.034 0.000 2.656 106 S HA 0.416 4.889 4.470 0.004 0.000 0.273 106 S C 0.347 174.971 174.600 0.040 0.000 1.168 106 S CA 0.054 58.279 58.200 0.043 0.000 0.817 106 S CB 0.052 63.271 63.200 0.032 0.000 1.146 106 S HN 0.423 nan 8.310 nan 0.000 0.475 107 Y N 1.948 122.210 120.300 -0.064 0.000 2.193 107 Y HA -0.181 4.371 4.550 0.003 0.000 0.285 107 Y C 1.741 177.493 175.900 -0.247 0.000 1.166 107 Y CA 2.889 60.917 58.100 -0.119 0.000 1.181 107 Y CB -0.281 38.112 38.460 -0.112 0.000 0.976 107 Y HN 0.857 nan 8.280 nan 0.000 0.520 108 D N -0.776 119.471 120.400 -0.256 0.000 2.339 108 D HA 0.142 4.784 4.640 0.004 0.000 0.217 108 D C 1.116 177.256 176.300 -0.267 0.000 1.050 108 D CA 0.610 54.370 54.000 -0.400 0.000 0.856 108 D CB -0.781 39.914 40.800 -0.174 0.000 0.922 108 D HN 0.298 nan 8.370 nan 0.000 0.518 109 G N -0.511 108.208 108.800 -0.136 0.000 2.599 109 G HA2 0.422 4.384 3.960 0.004 0.000 0.264 109 G HA3 0.422 4.384 3.960 0.004 0.000 0.264 109 G C -0.966 173.880 174.900 -0.089 0.000 1.200 109 G CA -0.465 44.582 45.100 -0.087 0.000 0.896 109 G HN 0.019 nan 8.290 nan 0.000 0.536 110 F N -1.376 118.630 119.950 0.093 0.000 2.546 110 F HA 0.650 5.179 4.527 0.003 0.000 0.320 110 F C 0.604 176.411 175.800 0.011 0.000 1.076 110 F CA -0.792 57.215 58.000 0.011 0.000 0.928 110 F CB 2.683 41.680 39.000 -0.005 0.000 1.189 110 F HN 0.468 nan 8.300 nan 0.000 0.465 111 T N 1.233 115.923 114.554 0.228 0.000 2.916 111 T HA 0.341 4.693 4.350 0.004 0.000 0.292 111 T C -1.084 173.635 174.700 0.031 0.000 1.055 111 T CA -0.525 61.639 62.100 0.107 0.000 1.009 111 T CB 1.521 70.438 68.868 0.082 0.000 1.118 111 T HN 0.639 nan 8.240 nan 0.000 0.497 112 Q N 1.689 121.485 119.800 -0.007 0.000 2.314 112 Q HA 0.398 4.741 4.340 0.004 0.000 0.258 112 Q C -0.432 175.549 176.000 -0.031 0.000 0.954 112 Q CA -0.471 55.297 55.803 -0.059 0.000 0.890 112 Q CB 0.364 29.064 28.738 -0.063 0.000 1.210 112 Q HN 0.782 nan 8.270 nan 0.000 0.410 113 c N 2.480 121.054 118.600 -0.044 0.000 2.649 113 c HA 0.421 4.993 4.570 0.004 0.000 0.377 113 c C 0.750 174.844 174.090 0.006 0.000 1.321 113 c CA -0.525 55.802 56.329 -0.002 0.000 2.368 113 c CB 0.160 42.677 42.510 0.011 0.000 2.597 113 c HN 0.965 nan 8.230 nan 0.000 0.678 114 S N 0.000 115.712 115.700 0.020 0.000 2.498 114 S HA 0.000 4.472 4.470 0.004 0.000 0.327 114 S CA 0.000 58.210 58.200 0.017 0.000 1.107 114 S CB 0.000 63.209 63.200 0.015 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517