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 2d9r_1_A DATA FIRST_RESID 20 DATA SEQUENCE SPIEFDAIIR QVPDXDAAYV EIPFDVKTVY GKGRVRVNAT FDGYPYTGYI DATA SEQUENCE VRXGLPCHIL GLRQDIRRAI GKQPGDSVYV TLLPL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.603 174.600 0.004 0.000 1.055 20 S CA 0.000 58.200 58.200 0.001 0.000 1.107 20 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 21 P HA 0.451 nan 4.420 nan 0.000 0.274 21 P C -0.540 176.764 177.300 0.006 0.000 1.231 21 P CA -0.460 62.647 63.100 0.013 0.000 0.790 21 P CB 0.423 32.124 31.700 0.001 0.000 0.951 22 I N 1.977 122.564 120.570 0.027 0.000 2.395 22 I HA 0.193 4.364 4.170 0.002 0.000 0.289 22 I C 0.686 176.841 176.117 0.064 0.000 1.023 22 I CA -0.034 61.278 61.300 0.019 0.000 1.350 22 I CB 0.462 38.436 38.000 -0.043 0.000 1.409 22 I HN 0.310 nan 8.210 nan 0.000 0.507 23 E N 6.952 127.179 120.200 0.044 0.000 2.293 23 E HA 0.692 5.043 4.350 0.002 0.000 0.270 23 E C -1.402 175.143 176.600 -0.090 0.000 0.879 23 E CA -0.717 55.559 56.400 -0.206 0.000 0.756 23 E CB 2.689 32.293 29.700 -0.160 0.000 1.208 23 E HN 0.458 nan 8.360 nan 0.000 0.428 24 F N -1.627 118.053 119.950 -0.450 0.000 2.708 24 F HA 0.375 4.907 4.527 0.008 0.000 0.309 24 F C -1.181 174.482 175.800 -0.228 0.000 1.120 24 F CA -1.286 56.599 58.000 -0.193 0.000 0.978 24 F CB 0.940 39.932 39.000 -0.012 0.000 1.283 24 F HN 0.117 nan 8.300 nan 0.000 0.439 25 D N 1.785 122.290 120.400 0.175 0.000 2.345 25 D HA 0.578 5.220 4.640 0.002 0.000 0.247 25 D C -0.499 175.976 176.300 0.291 0.000 1.108 25 D CA 0.368 54.490 54.000 0.203 0.000 0.894 25 D CB 1.962 42.905 40.800 0.239 0.000 1.203 25 D HN 0.930 nan 8.370 nan 0.000 0.430 26 A N 2.319 125.272 122.820 0.222 0.000 2.549 26 A HA 0.457 4.778 4.320 0.002 0.000 0.297 26 A C -0.738 176.928 177.584 0.136 0.000 1.061 26 A CA -0.729 51.453 52.037 0.242 0.000 0.690 26 A CB 1.266 20.486 19.000 0.368 0.000 1.287 26 A HN 0.395 nan 8.150 nan 0.000 0.402 27 I N 2.381 123.004 120.570 0.089 0.000 2.441 27 I HA 0.183 4.355 4.170 0.002 0.000 0.287 27 I C 0.257 176.360 176.117 -0.023 0.000 1.049 27 I CA -0.064 61.252 61.300 0.028 0.000 1.381 27 I CB 0.697 38.701 38.000 0.006 0.000 1.409 27 I HN 0.492 nan 8.210 nan 0.000 0.523 28 I N 6.906 127.445 120.570 -0.052 0.000 2.517 28 I HA 0.048 4.220 4.170 0.002 0.000 0.285 28 I C 0.693 176.678 176.117 -0.220 0.000 1.106 28 I CA -0.084 61.138 61.300 -0.130 0.000 1.402 28 I CB 0.034 37.963 38.000 -0.118 0.000 1.399 28 I HN 0.387 nan 8.210 nan 0.000 0.535 29 R N 5.671 125.909 120.500 -0.437 0.000 2.674 29 R HA 0.611 4.952 4.340 0.002 0.000 0.266 29 R C -0.677 175.276 176.300 -0.578 0.000 1.016 29 R CA -0.850 54.898 56.100 -0.587 0.000 1.062 29 R CB 1.661 31.381 30.300 -0.966 0.000 1.142 29 R HN 0.607 nan 8.270 nan 0.000 0.517 30 Q N 0.255 119.892 119.800 -0.271 0.000 2.320 30 Q HA 0.291 4.632 4.340 0.002 0.000 0.272 30 Q C -1.421 174.638 176.000 0.099 0.000 1.023 30 Q CA -0.632 55.148 55.803 -0.038 0.000 0.855 30 Q CB 2.393 31.103 28.738 -0.047 0.000 1.367 30 Q HN 0.335 nan 8.270 nan 0.000 0.406 31 V N 5.524 125.548 119.914 0.184 0.000 2.521 31 V HA 0.212 4.333 4.120 0.002 0.000 0.286 31 V C -1.908 174.221 176.094 0.058 0.000 1.034 31 V CA -0.910 61.464 62.300 0.124 0.000 1.045 31 V CB 0.471 32.353 31.823 0.097 0.000 0.974 31 V HN 0.718 nan 8.190 nan 0.000 0.480 32 P HA 0.114 nan 4.420 nan 0.000 0.264 32 P C -0.155 177.154 177.300 0.015 0.000 1.193 32 P CA 0.530 63.642 63.100 0.020 0.000 0.763 32 P CB 0.516 32.226 31.700 0.016 0.000 0.810 36 A N 0.633 123.453 122.820 0.001 0.000 2.279 36 A HA 0.858 5.180 4.320 0.002 0.000 0.303 36 A C 0.059 177.663 177.584 0.034 0.000 1.108 36 A CA 0.324 52.364 52.037 0.005 0.000 0.830 36 A CB 1.019 20.032 19.000 0.021 0.000 1.106 36 A HN 0.169 nan 8.150 nan 0.000 0.493 37 A N -0.021 122.808 122.820 0.013 0.000 2.485 37 A HA 0.949 5.270 4.320 0.002 0.000 0.292 37 A C -0.936 176.702 177.584 0.091 0.000 1.147 37 A CA -0.395 51.637 52.037 -0.009 0.000 0.750 37 A CB 1.088 20.011 19.000 -0.128 0.000 1.331 37 A HN 1.981 nan 8.150 nan 0.000 0.419 38 Y N -2.196 118.077 120.300 -0.045 0.000 2.689 38 Y HA 0.671 5.223 4.550 0.002 0.000 0.333 38 Y C -0.891 175.041 175.900 0.053 0.000 1.208 38 Y CA -1.269 56.833 58.100 0.003 0.000 1.055 38 Y CB 0.853 39.331 38.460 0.030 0.000 1.304 38 Y HN 1.159 nan 8.280 nan 0.000 0.455 39 V N -1.207 118.870 119.914 0.271 0.000 2.628 39 V HA 0.630 4.751 4.120 0.002 0.000 0.306 39 V C -0.595 175.715 176.094 0.359 0.000 1.045 39 V CA -1.017 61.431 62.300 0.246 0.000 0.905 39 V CB 1.684 33.711 31.823 0.340 0.000 0.997 39 V HN 0.875 nan 8.190 nan 0.000 0.436 40 E N 4.118 124.476 120.200 0.263 0.000 2.338 40 E HA 0.364 4.716 4.350 0.002 0.000 0.272 40 E C -0.667 175.967 176.600 0.056 0.000 1.029 40 E CA -0.579 55.934 56.400 0.189 0.000 0.872 40 E CB 1.386 31.167 29.700 0.135 0.000 1.015 40 E HN 0.564 nan 8.360 nan 0.000 0.417 41 I N 5.198 125.729 120.570 -0.065 0.000 2.337 41 I HA 0.079 4.250 4.170 0.002 0.000 0.291 41 I C -1.573 174.229 176.117 -0.524 0.000 1.046 41 I CA -2.293 58.767 61.300 -0.401 0.000 1.324 41 I CB 0.311 38.032 38.000 -0.466 0.000 1.409 41 I HN 0.336 nan 8.210 nan 0.000 0.494 42 P HA 0.190 nan 4.420 nan 0.000 0.244 42 P C -0.803 176.408 177.300 -0.148 0.000 1.632 42 P CA 0.126 63.039 63.100 -0.311 0.000 0.944 42 P CB -0.349 31.195 31.700 -0.259 0.000 1.569 43 F N -3.042 116.766 119.950 -0.236 0.000 2.715 43 F HA 0.565 5.094 4.527 0.004 0.000 0.318 43 F C -0.677 175.021 175.800 -0.169 0.000 1.141 43 F CA -1.784 56.105 58.000 -0.185 0.000 0.950 43 F CB 0.268 39.142 39.000 -0.210 0.000 1.374 43 F HN -0.383 nan 8.300 nan 0.000 0.477 44 D N 1.398 121.858 120.400 0.100 0.000 2.416 44 D HA 0.183 4.824 4.640 0.002 0.000 0.240 44 D C 1.035 177.299 176.300 -0.060 0.000 1.250 44 D CA 0.171 54.157 54.000 -0.024 0.000 0.967 44 D CB 1.009 41.819 40.800 0.017 0.000 1.059 44 D HN 0.451 nan 8.370 nan 0.000 0.512 45 V N 4.544 124.234 119.914 -0.372 0.000 2.392 45 V HA -0.235 3.886 4.120 0.002 0.000 0.249 45 V C 2.523 178.547 176.094 -0.117 0.000 1.059 45 V CA 1.692 63.789 62.300 -0.337 0.000 1.051 45 V CB -0.451 30.907 31.823 -0.774 0.000 0.658 45 V HN 0.557 nan 8.190 nan 0.000 0.455 46 K N -0.216 120.107 120.400 -0.129 0.000 2.026 46 K HA -0.196 4.125 4.320 0.002 0.000 0.208 46 K C 2.220 178.836 176.600 0.026 0.000 1.048 46 K CA 2.084 58.384 56.287 0.021 0.000 0.929 46 K CB -0.316 32.223 32.500 0.065 0.000 0.713 46 K HN 0.520 nan 8.250 nan 0.000 0.439 47 T N 0.552 115.107 114.554 0.003 0.000 2.708 47 T HA -0.110 4.241 4.350 0.002 0.000 0.266 47 T C 1.888 176.571 174.700 -0.028 0.000 1.037 47 T CA 1.431 63.529 62.100 -0.004 0.000 1.146 47 T CB -0.141 68.722 68.868 -0.009 0.000 0.865 47 T HN -0.006 nan 8.240 nan 0.000 0.435 48 V N -0.148 119.725 119.914 -0.069 0.000 2.379 48 V HA -0.090 4.031 4.120 0.002 0.000 0.245 48 V C 1.866 177.840 176.094 -0.200 0.000 1.044 48 V CA 1.519 63.693 62.300 -0.210 0.000 1.036 48 V CB -0.526 31.083 31.823 -0.358 0.000 0.664 48 V HN 0.503 nan 8.190 nan 0.000 0.453 49 Y N -0.209 120.130 120.300 0.065 0.000 2.442 49 Y HA 0.557 5.107 4.550 0.000 0.000 0.250 49 Y C 1.251 177.174 175.900 0.038 0.000 1.113 49 Y CA 0.138 58.270 58.100 0.053 0.000 1.273 49 Y CB 0.202 38.703 38.460 0.069 0.000 1.138 49 Y HN 0.323 nan 8.280 nan 0.000 0.522 50 G N 0.828 109.728 108.800 0.166 0.000 2.661 50 G HA2 -0.178 3.783 3.960 0.002 0.000 0.685 50 G HA3 -0.178 3.783 3.960 0.002 0.000 0.685 50 G C -0.673 174.297 174.900 0.117 0.000 1.298 50 G CA -1.074 44.094 45.100 0.114 0.000 0.855 50 G HN 0.070 nan 8.290 nan 0.000 0.560 51 K N 0.313 120.767 120.400 0.090 0.000 2.230 51 K HA 0.517 4.838 4.320 0.002 0.000 0.253 51 K C 1.116 177.772 176.600 0.093 0.000 1.008 51 K CA 1.081 57.421 56.287 0.089 0.000 0.910 51 K CB 0.461 32.999 32.500 0.063 0.000 0.994 51 K HN 2.350 nan 8.250 nan 0.000 0.495 52 G N 0.807 109.665 108.800 0.096 0.000 2.698 52 G HA2 -0.248 3.713 3.960 0.002 0.000 0.225 52 G HA3 -0.248 3.713 3.960 0.002 0.000 0.225 52 G C -0.849 174.109 174.900 0.097 0.000 1.345 52 G CA -0.750 44.395 45.100 0.074 0.000 0.871 52 G HN 0.575 nan 8.290 nan 0.000 0.540 53 R N -1.098 119.443 120.500 0.068 0.000 2.594 53 R HA 0.447 4.788 4.340 0.002 0.000 0.272 53 R C -0.179 176.192 176.300 0.120 0.000 1.074 53 R CA -0.127 56.030 56.100 0.094 0.000 1.105 53 R CB 0.931 31.250 30.300 0.033 0.000 1.008 53 R HN 0.474 nan 8.270 nan 0.000 0.472 54 V N 3.291 123.287 119.914 0.136 0.000 2.443 54 V HA 0.299 4.420 4.120 0.002 0.000 0.293 54 V C 0.133 176.245 176.094 0.031 0.000 1.021 54 V CA -0.839 61.472 62.300 0.018 0.000 0.848 54 V CB 1.473 33.186 31.823 -0.182 0.000 0.998 54 V HN 0.653 nan 8.190 nan 0.000 0.424 55 R N 3.480 123.979 120.500 -0.002 0.000 2.347 55 R HA 0.628 4.969 4.340 0.002 0.000 0.304 55 R C -0.623 175.515 176.300 -0.269 0.000 1.072 55 R CA -0.178 55.775 56.100 -0.245 0.000 0.980 55 R CB 1.137 31.316 30.300 -0.201 0.000 0.986 55 R HN 0.728 nan 8.270 nan 0.000 0.448 56 V N 0.782 120.510 119.914 -0.309 0.000 2.876 56 V HA 0.456 4.578 4.120 0.002 0.000 0.312 56 V C -0.600 175.362 176.094 -0.221 0.000 1.085 56 V CA -1.137 61.026 62.300 -0.228 0.000 0.945 56 V CB 2.158 33.884 31.823 -0.162 0.000 1.017 56 V HN 0.790 nan 8.190 nan 0.000 0.428 57 N N 1.838 120.443 118.700 -0.159 0.000 2.420 57 N HA 0.697 5.438 4.740 0.002 0.000 0.249 57 N C -0.217 175.228 175.510 -0.108 0.000 1.033 57 N CA -0.076 52.890 53.050 -0.139 0.000 0.944 57 N CB 1.411 39.836 38.487 -0.103 0.000 1.113 57 N HN 1.123 nan 8.380 nan 0.000 0.502 58 A N 1.789 124.545 122.820 -0.107 0.000 2.322 58 A HA 0.761 5.083 4.320 0.002 0.000 0.327 58 A C -0.112 177.374 177.584 -0.163 0.000 1.134 58 A CA -0.577 51.365 52.037 -0.159 0.000 0.831 58 A CB 1.148 20.032 19.000 -0.193 0.000 1.288 58 A HN 0.521 nan 8.150 nan 0.000 0.472 59 T N -1.931 112.448 114.554 -0.292 0.000 2.900 59 T HA 0.734 5.086 4.350 0.002 0.000 0.295 59 T C -1.148 173.326 174.700 -0.377 0.000 1.044 59 T CA -0.376 61.620 62.100 -0.173 0.000 0.995 59 T CB 0.961 69.800 68.868 -0.049 0.000 1.072 59 T HN 0.341 nan 8.240 nan 0.000 0.473 60 F N 1.237 121.252 119.950 0.109 0.000 2.445 60 F HA 0.394 4.921 4.527 0.001 0.000 0.348 60 F C 0.120 175.980 175.800 0.100 0.000 1.125 60 F CA -0.767 57.268 58.000 0.059 0.000 0.983 60 F CB 1.320 40.342 39.000 0.036 0.000 1.198 60 F HN 0.644 nan 8.300 nan 0.000 0.436 61 D N 2.877 123.422 120.400 0.242 0.000 2.692 61 D HA -0.193 4.448 4.640 0.002 0.000 0.233 61 D C 1.381 177.792 176.300 0.186 0.000 1.172 61 D CA 1.900 56.020 54.000 0.200 0.000 0.636 61 D CB -0.852 40.045 40.800 0.162 0.000 1.028 61 D HN 1.070 nan 8.370 nan 0.000 0.419 62 G N -0.779 108.120 108.800 0.165 0.000 2.205 62 G HA2 -0.393 3.568 3.960 0.002 0.000 0.261 62 G HA3 -0.393 3.568 3.960 0.002 0.000 0.261 62 G C 0.145 175.124 174.900 0.133 0.000 0.980 62 G CA 0.313 45.485 45.100 0.120 0.000 0.632 62 G HN 0.563 nan 8.290 nan 0.000 0.533 63 Y N 4.048 124.414 120.300 0.110 0.000 2.404 63 Y HA 0.512 5.063 4.550 0.002 0.000 0.344 63 Y C -1.718 174.279 175.900 0.161 0.000 0.995 63 Y CA -1.900 56.278 58.100 0.130 0.000 1.201 63 Y CB 1.386 39.937 38.460 0.151 0.000 1.151 63 Y HN 0.114 nan 8.280 nan 0.000 0.517 64 P HA 0.065 nan 4.420 nan 0.000 0.275 64 P C -1.749 175.719 177.300 0.280 0.000 1.227 64 P CA 0.220 63.343 63.100 0.038 0.000 0.781 64 P CB 1.159 32.800 31.700 -0.099 0.000 0.906 65 Y N 0.749 121.120 120.300 0.118 0.000 2.442 65 Y HA 0.367 4.917 4.550 0.001 0.000 0.330 65 Y C -1.230 174.702 175.900 0.053 0.000 1.100 65 Y CA -0.420 57.784 58.100 0.172 0.000 1.034 65 Y CB 1.579 40.269 38.460 0.384 0.000 1.285 65 Y HN 0.210 nan 8.280 nan 0.000 0.440 66 T N 5.024 119.098 114.554 -0.800 0.000 2.771 66 T HA 0.796 5.148 4.350 0.002 0.000 0.281 66 T C -0.023 173.978 174.700 -1.166 0.000 0.982 66 T CA 0.125 61.773 62.100 -0.752 0.000 0.978 66 T CB 1.081 69.702 68.868 -0.412 0.000 0.930 66 T HN 1.037 nan 8.240 nan 0.000 0.447 67 G N 1.752 110.057 108.800 -0.824 0.000 2.500 67 G HA2 0.530 4.492 3.960 0.002 0.000 0.299 67 G HA3 0.530 4.492 3.960 0.002 0.000 0.299 67 G C -2.330 172.232 174.900 -0.564 0.000 1.242 67 G CA -0.680 44.068 45.100 -0.588 0.000 0.859 67 G HN 0.494 nan 8.290 nan 0.000 0.481 68 Y N -0.076 120.282 120.300 0.096 0.000 2.361 68 Y HA 0.586 5.137 4.550 0.001 0.000 0.337 68 Y C 0.513 176.471 175.900 0.098 0.000 0.965 68 Y CA -0.684 57.451 58.100 0.059 0.000 1.091 68 Y CB 1.931 40.418 38.460 0.045 0.000 1.182 68 Y HN 0.335 nan 8.280 nan 0.000 0.450 69 I N 5.206 125.889 120.570 0.189 0.000 2.452 69 I HA 0.247 4.419 4.170 0.002 0.000 0.287 69 I C -0.071 176.162 176.117 0.193 0.000 1.079 69 I CA -0.372 61.036 61.300 0.181 0.000 1.387 69 I CB 0.124 38.201 38.000 0.128 0.000 1.404 69 I HN 0.377 nan 8.210 nan 0.000 0.522 70 V N 3.882 123.890 119.914 0.156 0.000 2.864 70 V HA 0.639 4.760 4.120 0.002 0.000 0.314 70 V C -0.046 176.049 176.094 0.001 0.000 1.073 70 V CA -1.081 61.269 62.300 0.083 0.000 0.956 70 V CB 1.851 33.697 31.823 0.038 0.000 1.023 70 V HN 0.671 nan 8.190 nan 0.000 0.435 74 L N 3.441 124.599 121.223 -0.107 0.000 2.640 74 L HA 0.254 4.596 4.340 0.002 0.000 0.280 74 L C -0.958 175.891 176.870 -0.035 0.000 1.229 74 L CA -0.641 54.148 54.840 -0.085 0.000 0.919 74 L CB -0.029 42.012 42.059 -0.031 0.000 1.168 74 L HN 0.558 nan 8.230 nan 0.000 0.496 75 P HA 0.143 nan 4.420 nan 0.000 0.345 75 P C -0.199 177.152 177.300 0.084 0.000 1.678 75 P CA -0.462 62.663 63.100 0.042 0.000 1.504 75 P CB 0.210 31.981 31.700 0.118 0.000 1.746 76 C N 2.487 121.785 119.300 -0.003 0.000 0.814 76 C HA -0.183 4.279 4.460 0.002 0.000 0.530 76 C C -0.078 174.762 174.990 -0.249 0.000 1.174 76 C CA 1.069 60.042 59.018 -0.075 0.000 2.133 76 C CB -2.546 25.146 27.740 -0.081 0.000 3.483 76 C HN 0.404 nan 8.230 nan 0.000 0.336 77 H N 4.168 123.202 119.070 -0.059 0.000 2.538 77 H HA 0.757 5.311 4.556 -0.002 0.000 0.353 77 H C 0.306 175.620 175.328 -0.023 0.000 1.109 77 H CA -0.329 55.687 56.048 -0.052 0.000 1.192 77 H CB 0.956 30.671 29.762 -0.078 0.000 1.555 77 H HN 0.665 nan 8.280 nan 0.000 0.518 78 I N -0.098 120.532 120.570 0.100 0.000 2.934 78 I HA 0.565 4.737 4.170 0.002 0.000 0.306 78 I C -1.459 174.768 176.117 0.184 0.000 1.110 78 I CA -1.143 60.240 61.300 0.137 0.000 1.019 78 I CB 2.668 40.670 38.000 0.004 0.000 1.227 78 I HN 0.389 nan 8.210 nan 0.000 0.434 79 L N 3.095 124.481 121.223 0.271 0.000 2.381 79 L HA 0.656 4.998 4.340 0.002 0.000 0.274 79 L C 0.245 177.312 176.870 0.328 0.000 0.988 79 L CA -0.440 54.588 54.840 0.312 0.000 0.824 79 L CB 1.746 44.029 42.059 0.372 0.000 1.263 79 L HN 0.999 nan 8.230 nan 0.000 0.410 80 G N 3.684 112.638 108.800 0.256 0.000 2.483 80 G HA2 0.351 4.312 3.960 0.002 0.000 0.248 80 G HA3 0.351 4.312 3.960 0.002 0.000 0.248 80 G C -0.979 173.901 174.900 -0.033 0.000 1.248 80 G CA -0.343 44.842 45.100 0.142 0.000 0.838 80 G HN 0.396 nan 8.290 nan 0.000 0.566 81 L N 2.361 123.466 121.223 -0.198 0.000 2.318 81 L HA 0.455 4.797 4.340 0.002 0.000 0.277 81 L C 0.677 177.287 176.870 -0.433 0.000 1.008 81 L CA -0.920 53.576 54.840 -0.574 0.000 0.846 81 L CB 0.832 42.497 42.059 -0.655 0.000 1.220 81 L HN 0.554 nan 8.230 nan 0.000 0.423 82 R N 2.452 122.661 120.500 -0.485 0.000 2.679 82 R HA 0.048 4.389 4.340 0.002 0.000 0.268 82 R C 0.998 177.142 176.300 -0.260 0.000 1.044 82 R CA 0.095 56.015 56.100 -0.299 0.000 1.105 82 R CB 0.520 30.661 30.300 -0.265 0.000 0.989 82 R HN 0.687 nan 8.270 nan 0.000 0.447 83 Q N 1.283 120.983 119.800 -0.167 0.000 2.112 83 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 83 Q C 1.298 177.206 176.000 -0.154 0.000 0.987 83 Q CA 2.247 57.965 55.803 -0.141 0.000 0.858 83 Q CB 0.081 28.766 28.738 -0.089 0.000 0.905 83 Q HN 0.685 nan 8.270 nan 0.000 0.420 84 D N -0.256 120.059 120.400 -0.142 0.000 2.144 84 D HA -0.173 4.468 4.640 0.002 0.000 0.200 84 D C 1.704 177.855 176.300 -0.247 0.000 0.978 84 D CA 1.038 54.955 54.000 -0.138 0.000 0.833 84 D CB -0.510 40.248 40.800 -0.069 0.000 0.961 84 D HN 0.419 nan 8.370 nan 0.000 0.470 85 I N 0.146 120.515 120.570 -0.336 0.000 2.252 85 I HA -0.148 4.023 4.170 0.002 0.000 0.245 85 I C 2.789 178.638 176.117 -0.446 0.000 1.102 85 I CA 0.658 61.624 61.300 -0.556 0.000 1.385 85 I CB -0.205 37.484 38.000 -0.519 0.000 1.064 85 I HN -0.129 nan 8.210 nan 0.000 0.414 86 R N 0.669 120.964 120.500 -0.342 0.000 2.105 86 R HA -0.156 4.185 4.340 0.002 0.000 0.239 86 R C 2.455 178.642 176.300 -0.189 0.000 1.135 86 R CA 1.408 57.355 56.100 -0.256 0.000 0.967 86 R CB -0.247 29.922 30.300 -0.219 0.000 0.861 86 R HN 0.388 nan 8.270 nan 0.000 0.442 87 R N -0.104 120.290 120.500 -0.176 0.000 2.092 87 R HA -0.035 4.306 4.340 0.002 0.000 0.231 87 R C 2.304 178.528 176.300 -0.127 0.000 1.119 87 R CA 1.196 57.221 56.100 -0.126 0.000 0.970 87 R CB -0.311 29.931 30.300 -0.098 0.000 0.864 87 R HN 0.186 nan 8.270 nan 0.000 0.440 88 A N 1.874 124.572 122.820 -0.204 0.000 1.933 88 A HA -0.127 4.194 4.320 0.002 0.000 0.218 88 A C 2.107 179.629 177.584 -0.104 0.000 1.175 88 A CA 1.473 53.401 52.037 -0.182 0.000 0.628 88 A CB -0.477 18.261 19.000 -0.437 0.000 0.814 88 A HN 0.489 nan 8.150 nan 0.000 0.444 89 I N -4.997 115.493 120.570 -0.134 0.000 3.956 89 I HA 0.480 4.651 4.170 0.002 0.000 0.333 89 I C 1.090 177.185 176.117 -0.037 0.000 1.302 89 I CA 0.458 61.732 61.300 -0.043 0.000 1.122 89 I CB -0.108 37.885 38.000 -0.013 0.000 1.013 89 I HN 0.330 nan 8.210 nan 0.000 0.405 90 G N 2.518 111.281 108.800 -0.061 0.000 2.314 90 G HA2 -0.214 3.747 3.960 0.002 0.000 0.292 90 G HA3 -0.214 3.747 3.960 0.002 0.000 0.292 90 G C -0.318 174.555 174.900 -0.045 0.000 1.059 90 G CA 0.037 45.109 45.100 -0.047 0.000 0.982 90 G HN 0.384 nan 8.290 nan 0.000 0.505 91 K N 0.150 120.510 120.400 -0.066 0.000 2.378 91 K HA 0.544 4.866 4.320 0.002 0.000 0.252 91 K C 0.353 176.902 176.600 -0.084 0.000 0.931 91 K CA -0.592 55.658 56.287 -0.061 0.000 0.794 91 K CB 2.030 34.500 32.500 -0.050 0.000 1.181 91 K HN 0.759 nan 8.250 nan 0.000 0.425 92 Q N 0.821 120.579 119.800 -0.070 0.000 2.496 92 Q HA 0.613 4.955 4.340 0.002 0.000 0.286 92 Q C -2.643 173.310 176.000 -0.078 0.000 1.103 92 Q CA -2.449 53.307 55.803 -0.077 0.000 0.813 92 Q CB 1.379 30.081 28.738 -0.060 0.000 1.444 92 Q HN 0.065 nan 8.270 nan 0.000 0.443 93 P HA -0.059 nan 4.420 nan 0.000 0.261 93 P C 0.508 177.768 177.300 -0.066 0.000 1.165 93 P CA 2.328 65.373 63.100 -0.091 0.000 0.759 93 P CB 0.222 31.870 31.700 -0.086 0.000 0.772 94 G N 2.298 111.059 108.800 -0.065 0.000 2.279 94 G HA2 -0.185 3.776 3.960 0.002 0.000 0.223 94 G HA3 -0.185 3.776 3.960 0.002 0.000 0.223 94 G C -0.025 174.859 174.900 -0.026 0.000 1.015 94 G CA -0.277 44.799 45.100 -0.040 0.000 0.621 94 G HN 0.510 nan 8.290 nan 0.000 0.506 95 D N 1.082 121.465 120.400 -0.029 0.000 2.372 95 D HA 0.488 5.130 4.640 0.002 0.000 0.243 95 D C 0.579 176.881 176.300 0.003 0.000 1.121 95 D CA 0.689 54.681 54.000 -0.012 0.000 0.898 95 D CB 1.538 42.327 40.800 -0.017 0.000 1.202 95 D HN 0.261 nan 8.370 nan 0.000 0.428 96 S N 0.573 116.288 115.700 0.026 0.000 2.565 96 S HA 0.408 4.879 4.470 0.002 0.000 0.274 96 S C -0.578 174.065 174.600 0.071 0.000 1.309 96 S CA -0.598 57.635 58.200 0.055 0.000 1.043 96 S CB 0.781 64.020 63.200 0.065 0.000 0.939 96 S HN 0.231 nan 8.310 nan 0.000 0.504 97 V N 5.467 125.442 119.914 0.102 0.000 2.760 97 V HA 0.497 4.618 4.120 0.002 0.000 0.309 97 V C -1.721 174.461 176.094 0.147 0.000 1.077 97 V CA -0.869 61.512 62.300 0.135 0.000 0.910 97 V CB 1.904 33.819 31.823 0.152 0.000 1.008 97 V HN 0.957 nan 8.190 nan 0.000 0.424 98 Y N 5.518 125.824 120.300 0.010 0.000 2.365 98 Y HA 0.612 5.165 4.550 0.004 0.000 0.340 98 Y C -0.151 175.648 175.900 -0.169 0.000 1.016 98 Y CA 0.010 58.067 58.100 -0.071 0.000 1.196 98 Y CB 1.293 39.727 38.460 -0.043 0.000 1.167 98 Y HN 0.466 nan 8.280 nan 0.000 0.509 99 V N 5.603 125.041 119.914 -0.795 0.000 2.513 99 V HA 0.522 4.644 4.120 0.002 0.000 0.299 99 V C -0.087 175.427 176.094 -0.967 0.000 1.035 99 V CA -0.637 61.143 62.300 -0.867 0.000 0.889 99 V CB 1.845 33.005 31.823 -1.104 0.000 0.988 99 V HN 0.844 nan 8.190 nan 0.000 0.440 100 T N 2.844 117.057 114.554 -0.570 0.000 2.908 100 T HA 0.866 5.217 4.350 0.002 0.000 0.290 100 T C -1.038 173.545 174.700 -0.194 0.000 1.034 100 T CA -0.728 61.169 62.100 -0.339 0.000 1.010 100 T CB 1.642 70.408 68.868 -0.171 0.000 1.068 100 T HN 0.413 nan 8.240 nan 0.000 0.481 101 L N 1.945 123.153 121.223 -0.026 0.000 2.431 101 L HA 0.653 4.994 4.340 0.002 0.000 0.266 101 L C -1.122 175.801 176.870 0.089 0.000 0.978 101 L CA -0.978 53.905 54.840 0.070 0.000 0.822 101 L CB 2.210 44.441 42.059 0.287 0.000 1.310 101 L HN 0.549 nan 8.230 nan 0.000 0.409 102 L N 4.277 125.520 121.223 0.034 0.000 2.438 102 L HA 0.550 4.892 4.340 0.002 0.000 0.270 102 L C -2.403 174.450 176.870 -0.029 0.000 0.972 102 L CA -1.618 53.241 54.840 0.032 0.000 0.831 102 L CB 3.092 45.149 42.059 -0.003 0.000 1.273 102 L HN 0.305 nan 8.230 nan 0.000 0.405 103 P HA 0.296 nan 4.420 nan 0.000 0.275 103 P C -1.008 176.242 177.300 -0.083 0.000 1.228 103 P CA -0.188 62.836 63.100 -0.127 0.000 0.786 103 P CB 1.446 33.110 31.700 -0.062 0.000 0.927 104 L N 0.000 121.157 121.223 -0.111 0.000 2.949 104 L HA 0.000 4.341 4.340 0.002 0.000 0.249 104 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 104 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502