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 2w9p_1_C DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.190 3.960 0.384 0.000 0.244 4 G C 0.000 174.921 174.900 0.035 0.000 0.946 4 G CA 0.000 45.115 45.100 0.026 0.000 0.502 5 I N 3.217 123.811 120.570 0.040 0.000 2.517 5 I HA 0.309 4.709 4.170 0.384 0.000 0.285 5 I C 0.396 176.537 176.117 0.041 0.000 1.106 5 I CA -0.283 61.053 61.300 0.060 0.000 1.402 5 I CB 0.972 39.007 38.000 0.057 0.000 1.399 5 I HN 0.187 nan 8.210 nan 0.000 0.535 6 V N 3.091 123.031 119.914 0.043 0.000 2.472 6 V HA 0.404 4.754 4.120 0.384 0.000 0.290 6 V C 0.008 176.124 176.094 0.037 0.000 1.037 6 V CA -1.014 61.307 62.300 0.035 0.000 0.908 6 V CB 1.530 33.373 31.823 0.033 0.000 0.985 6 V HN 0.683 nan 8.190 nan 0.000 0.454 7 N N 2.988 121.705 118.700 0.029 0.000 2.470 7 N HA 0.263 5.234 4.740 0.384 0.000 0.268 7 N C -0.586 174.936 175.510 0.020 0.000 1.136 7 N CA -0.041 53.023 53.050 0.023 0.000 0.961 7 N CB 1.362 39.860 38.487 0.018 0.000 1.067 7 N HN 0.683 nan 8.380 nan 0.000 0.468 8 V N 6.400 126.310 119.914 -0.007 0.000 2.488 8 V HA 0.318 4.669 4.120 0.384 0.000 0.277 8 V C -1.574 174.518 176.094 -0.004 0.000 1.046 8 V CA -1.131 61.152 62.300 -0.029 0.000 0.986 8 V CB 1.034 32.738 31.823 -0.198 0.000 0.989 8 V HN 0.785 nan 8.190 nan 0.000 0.475 9 P HA 0.223 nan 4.420 nan 0.000 0.278 9 P C -0.266 177.115 177.300 0.137 0.000 1.266 9 P CA -0.503 62.644 63.100 0.078 0.000 0.807 9 P CB 0.493 32.240 31.700 0.078 0.000 1.094 10 N N -0.811 117.965 118.700 0.126 0.000 2.707 10 N HA -0.140 4.830 4.740 0.384 0.000 0.253 10 N C -1.325 174.339 175.510 0.256 0.000 0.998 10 N CA 0.477 53.623 53.050 0.159 0.000 0.751 10 N CB -1.300 37.276 38.487 0.149 0.000 0.920 10 N HN 0.511 nan 8.380 nan 0.000 0.539 11 P HA -0.041 nan 4.420 nan 0.000 0.242 11 P C 0.645 178.158 177.300 0.353 0.000 1.197 11 P CA 0.931 64.150 63.100 0.197 0.000 0.765 11 P CB 0.175 31.869 31.700 -0.009 0.000 0.936 12 N N -0.017 118.847 118.700 0.274 0.000 2.276 12 N HA 0.033 5.003 4.740 0.384 0.000 0.212 12 N C 0.137 175.777 175.510 0.216 0.000 1.127 12 N CA -0.264 52.934 53.050 0.247 0.000 0.834 12 N CB -0.592 37.992 38.487 0.161 0.000 1.014 12 N HN -0.103 nan 8.380 nan 0.000 0.491 13 N N -0.296 118.546 118.700 0.236 0.000 2.329 13 N HA -0.101 4.869 4.740 0.384 0.000 0.237 13 N C 1.316 176.794 175.510 -0.054 0.000 1.258 13 N CA 0.399 53.468 53.050 0.031 0.000 0.866 13 N CB 0.513 38.901 38.487 -0.165 0.000 1.102 13 N HN 0.068 nan 8.380 nan 0.000 0.440 14 T N 0.774 115.278 114.554 -0.084 0.000 2.778 14 T HA -0.216 4.364 4.350 0.384 0.000 0.269 14 T C 1.726 176.322 174.700 -0.174 0.000 1.050 14 T CA 1.619 63.669 62.100 -0.083 0.000 1.137 14 T CB -0.033 68.793 68.868 -0.071 0.000 0.860 14 T HN 0.497 nan 8.240 nan 0.000 0.468 15 K N -0.581 119.597 120.400 -0.369 0.000 2.009 15 K HA -0.087 4.463 4.320 0.384 0.000 0.210 15 K C 1.862 178.228 176.600 -0.391 0.000 1.049 15 K CA 1.978 57.955 56.287 -0.517 0.000 0.929 15 K CB -0.328 31.609 32.500 -0.938 0.000 0.714 15 K HN 0.540 nan 8.250 nan 0.000 0.440 16 F N 0.681 120.575 119.950 -0.093 0.000 2.512 16 F HA -0.036 4.720 4.527 0.381 0.000 0.296 16 F C 2.586 178.328 175.800 -0.097 0.000 1.110 16 F CA -0.217 57.713 58.000 -0.118 0.000 1.446 16 F CB 0.045 39.012 39.000 -0.055 0.000 1.092 16 F HN 0.049 nan 8.300 nan 0.000 0.554 17 Q N 1.108 120.951 119.800 0.072 0.000 2.016 17 Q HA -0.182 4.388 4.340 0.384 0.000 0.200 17 Q C 2.004 177.892 176.000 -0.186 0.000 0.978 17 Q CA 1.523 57.339 55.803 0.022 0.000 0.833 17 Q CB -0.510 28.312 28.738 0.139 0.000 0.895 17 Q HN 0.544 nan 8.270 nan 0.000 0.427 18 E N 0.488 120.619 120.200 -0.116 0.000 2.110 18 E HA -0.176 4.404 4.350 0.384 0.000 0.193 18 E C 2.063 178.592 176.600 -0.118 0.000 0.988 18 E CA 0.560 56.886 56.400 -0.123 0.000 0.804 18 E CB -0.066 29.570 29.700 -0.107 0.000 0.745 18 E HN 0.066 nan 8.360 nan 0.000 0.458 19 L N 0.811 121.971 121.223 -0.105 0.000 2.046 19 L HA -0.137 4.434 4.340 0.384 0.000 0.208 19 L C 2.250 179.086 176.870 -0.056 0.000 1.077 19 L CA 1.816 56.623 54.840 -0.056 0.000 0.747 19 L CB -0.562 41.438 42.059 -0.097 0.000 0.896 19 L HN 0.043 nan 8.230 nan 0.000 0.432 20 A N -0.817 121.898 122.820 -0.175 0.000 1.933 20 A HA -0.223 4.327 4.320 0.384 0.000 0.218 20 A C 2.422 179.754 177.584 -0.420 0.000 1.175 20 A CA 1.705 53.571 52.037 -0.285 0.000 0.628 20 A CB -0.514 18.195 19.000 -0.485 0.000 0.814 20 A HN 0.435 nan 8.150 nan 0.000 0.444 21 R N -1.978 118.218 120.500 -0.506 0.000 2.096 21 R HA -0.107 4.463 4.340 0.384 0.000 0.235 21 R C 1.982 178.177 176.300 -0.176 0.000 1.127 21 R CA 1.531 57.418 56.100 -0.355 0.000 0.968 21 R CB -0.450 29.700 30.300 -0.250 0.000 0.861 21 R HN 0.622 nan 8.270 nan 0.000 0.440 22 F N 1.434 121.246 119.950 -0.231 0.000 2.102 22 F HA -0.104 4.657 4.527 0.390 0.000 0.298 22 F C 2.167 177.838 175.800 -0.215 0.000 1.105 22 F CA 1.161 59.046 58.000 -0.193 0.000 1.239 22 F CB -0.608 38.288 39.000 -0.173 0.000 0.991 22 F HN -0.039 nan 8.300 nan 0.000 0.474 23 A N 1.289 123.811 122.820 -0.497 0.000 1.908 23 A HA -0.176 4.374 4.320 0.384 0.000 0.218 23 A C 2.294 179.356 177.584 -0.869 0.000 1.181 23 A CA 2.001 53.646 52.037 -0.653 0.000 0.627 23 A CB -1.117 17.736 19.000 -0.245 0.000 0.818 23 A HN 0.442 nan 8.150 nan 0.000 0.445 24 I N 0.798 120.979 120.570 -0.648 0.000 2.179 24 I HA -0.278 4.122 4.170 0.384 0.000 0.242 24 I C 2.837 178.699 176.117 -0.424 0.000 1.088 24 I CA 1.987 62.935 61.300 -0.586 0.000 1.357 24 I CB -1.491 36.362 38.000 -0.245 0.000 1.051 24 I HN 0.704 nan 8.210 nan 0.000 0.409 25 Q N 0.578 120.173 119.800 -0.341 0.000 2.230 25 Q HA -0.222 4.349 4.340 0.384 0.000 0.202 25 Q C 1.563 177.379 176.000 -0.308 0.000 0.963 25 Q CA 1.736 57.393 55.803 -0.244 0.000 0.866 25 Q CB -0.504 28.158 28.738 -0.127 0.000 0.931 25 Q HN 0.449 nan 8.270 nan 0.000 0.452 26 D N 0.552 120.650 120.400 -0.502 0.000 2.084 26 D HA -0.246 4.624 4.640 0.384 0.000 0.194 26 D C 1.812 177.917 176.300 -0.325 0.000 0.990 26 D CA 1.371 55.096 54.000 -0.459 0.000 0.826 26 D CB -0.330 40.059 40.800 -0.686 0.000 0.971 26 D HN 0.355 nan 8.370 nan 0.000 0.453 27 Y N 1.265 121.233 120.300 -0.554 0.000 2.114 27 Y HA -0.231 4.553 4.550 0.390 0.000 0.282 27 Y C 1.915 177.631 175.900 -0.306 0.000 1.165 27 Y CA 2.219 60.052 58.100 -0.445 0.000 1.148 27 Y CB -0.711 37.292 38.460 -0.760 0.000 0.972 27 Y HN 0.072 nan 8.280 nan 0.000 0.504 28 N N -0.483 118.002 118.700 -0.359 0.000 2.084 28 N HA -0.224 4.747 4.740 0.384 0.000 0.190 28 N C 1.816 177.100 175.510 -0.376 0.000 1.030 28 N CA 1.254 54.066 53.050 -0.396 0.000 0.849 28 N CB -0.242 38.104 38.487 -0.235 0.000 1.012 28 N HN 0.104 nan 8.380 nan 0.000 0.423 29 K N 1.799 122.038 120.400 -0.269 0.000 2.057 29 K HA -0.072 4.478 4.320 0.384 0.000 0.207 29 K C 1.577 178.057 176.600 -0.201 0.000 1.049 29 K CA 1.468 57.637 56.287 -0.197 0.000 0.931 29 K CB 0.053 32.469 32.500 -0.140 0.000 0.714 29 K HN 0.058 nan 8.250 nan 0.000 0.440 30 K N -0.390 119.874 120.400 -0.227 0.000 1.975 30 K HA -0.093 4.458 4.320 0.384 0.000 0.210 30 K C 2.207 178.666 176.600 -0.234 0.000 1.041 30 K CA 1.466 57.639 56.287 -0.189 0.000 0.942 30 K CB -0.197 32.215 32.500 -0.147 0.000 0.729 30 K HN 0.018 nan 8.250 nan 0.000 0.439 31 Q N 0.952 120.525 119.800 -0.379 0.000 2.500 31 Q HA -0.102 4.468 4.340 0.384 0.000 0.213 31 Q C -0.483 175.317 176.000 -0.334 0.000 0.974 31 Q CA 0.514 56.089 55.803 -0.379 0.000 0.918 31 Q CB -0.152 28.198 28.738 -0.646 0.000 0.980 31 Q HN 0.255 nan 8.270 nan 0.000 0.505 32 N N -1.803 116.687 118.700 -0.350 0.000 2.756 32 N HA -0.202 4.768 4.740 0.384 0.000 0.248 32 N C -1.540 173.722 175.510 -0.412 0.000 1.062 32 N CA 0.758 53.622 53.050 -0.309 0.000 0.696 32 N CB -1.247 37.137 38.487 -0.171 0.000 0.946 32 N HN 0.382 nan 8.380 nan 0.000 0.548 33 A N -0.122 122.370 122.820 -0.548 0.000 2.347 33 A HA 0.824 5.375 4.320 0.384 0.000 0.301 33 A C -0.534 176.632 177.584 -0.697 0.000 1.163 33 A CA -0.449 51.296 52.037 -0.486 0.000 0.860 33 A CB 0.882 19.707 19.000 -0.291 0.000 1.367 33 A HN 0.508 nan 8.150 nan 0.000 0.461 34 H N -0.284 118.777 119.070 -0.015 0.000 2.514 34 H HA 0.397 4.926 4.556 -0.045 0.000 0.226 34 H C -0.779 174.572 175.328 0.039 0.000 1.421 34 H CA -0.298 55.751 56.048 0.001 0.000 1.394 34 H CB 0.162 29.923 29.762 -0.001 0.000 1.701 34 H HN 0.397 nan 8.280 nan 0.000 0.515 35 L N 0.751 122.039 121.223 0.108 0.000 2.468 35 L HA 0.405 4.976 4.340 0.384 0.000 0.254 35 L C 0.122 177.050 176.870 0.097 0.000 1.171 35 L CA -0.159 54.746 54.840 0.109 0.000 0.809 35 L CB 0.924 43.025 42.059 0.071 0.000 1.155 35 L HN 0.442 nan 8.230 nan 0.000 0.473 36 E N 0.413 120.678 120.200 0.109 0.000 2.274 36 E HA 0.242 4.823 4.350 0.384 0.000 0.269 36 E C -1.359 175.338 176.600 0.163 0.000 0.891 36 E CA -0.458 56.015 56.400 0.121 0.000 0.784 36 E CB 2.240 31.994 29.700 0.090 0.000 1.225 36 E HN 0.300 nan 8.360 nan 0.000 0.412 37 F N 3.758 123.724 119.950 0.026 0.000 2.578 37 F HA 0.037 4.788 4.527 0.374 0.000 0.376 37 F C 0.376 176.202 175.800 0.043 0.000 1.085 37 F CA 0.239 58.262 58.000 0.037 0.000 1.260 37 F CB 0.537 39.555 39.000 0.030 0.000 1.095 37 F HN 0.303 nan 8.300 nan 0.000 0.573 38 V N 4.207 123.774 119.914 -0.578 0.000 2.735 38 V HA 0.129 4.479 4.120 0.384 0.000 0.234 38 V C -0.138 175.451 176.094 -0.842 0.000 1.121 38 V CA 1.044 63.026 62.300 -0.530 0.000 1.160 38 V CB 0.063 31.752 31.823 -0.224 0.000 0.908 38 V HN 0.859 nan 8.190 nan 0.000 0.495 39 E N -0.736 118.993 120.200 -0.785 0.000 2.447 39 E HA 0.373 4.953 4.350 0.384 0.000 0.279 39 E C -1.492 175.069 176.600 -0.064 0.000 1.053 39 E CA -0.844 55.266 56.400 -0.484 0.000 0.840 39 E CB 1.393 30.981 29.700 -0.187 0.000 1.409 39 E HN 0.257 nan 8.360 nan 0.000 0.461 40 N N 0.197 118.990 118.700 0.156 0.000 2.400 40 N HA 0.223 5.193 4.740 0.384 0.000 0.288 40 N C -0.211 175.372 175.510 0.121 0.000 1.024 40 N CA -0.560 52.627 53.050 0.229 0.000 0.894 40 N CB 1.154 39.804 38.487 0.271 0.000 1.173 40 N HN 0.313 nan 8.380 nan 0.000 0.487 41 L N 0.952 122.236 121.223 0.102 0.000 2.286 41 L HA 0.258 4.828 4.340 0.384 0.000 0.203 41 L C 0.478 177.381 176.870 0.055 0.000 1.068 41 L CA 1.102 55.980 54.840 0.062 0.000 0.811 41 L CB -1.080 41.005 42.059 0.044 0.000 0.989 41 L HN 0.602 nan 8.230 nan 0.000 0.467 42 N N -0.386 118.350 118.700 0.060 0.000 2.308 42 N HA 0.426 5.397 4.740 0.384 0.000 0.283 42 N C -1.726 173.798 175.510 0.025 0.000 1.105 42 N CA -0.157 52.916 53.050 0.038 0.000 0.840 42 N CB 2.738 41.247 38.487 0.037 0.000 1.633 42 N HN -0.237 nan 8.380 nan 0.000 0.476 43 V N 2.675 122.571 119.914 -0.030 0.000 2.686 43 V HA 0.524 4.874 4.120 0.384 0.000 0.306 43 V C -0.539 175.545 176.094 -0.016 0.000 1.065 43 V CA -0.712 61.548 62.300 -0.066 0.000 0.894 43 V CB 1.929 33.539 31.823 -0.355 0.000 1.004 43 V HN 0.585 nan 8.190 nan 0.000 0.424 44 K N 3.090 123.548 120.400 0.098 0.000 2.371 44 K HA 0.714 5.264 4.320 0.384 0.000 0.251 44 K C -1.046 175.649 176.600 0.159 0.000 0.934 44 K CA -0.741 55.637 56.287 0.153 0.000 0.798 44 K CB 2.892 35.537 32.500 0.241 0.000 1.204 44 K HN 0.671 nan 8.250 nan 0.000 0.427 45 E N 1.843 122.085 120.200 0.072 0.000 2.248 45 E HA 0.230 4.810 4.350 0.384 0.000 0.267 45 E C -1.452 175.140 176.600 -0.015 0.000 0.877 45 E CA -0.692 55.656 56.400 -0.086 0.000 0.759 45 E CB 2.629 32.255 29.700 -0.123 0.000 1.182 45 E HN 0.376 nan 8.360 nan 0.000 0.418 46 Q N 1.915 121.665 119.800 -0.083 0.000 2.340 46 Q HA 0.327 4.897 4.340 0.384 0.000 0.276 46 Q C -1.621 174.369 176.000 -0.017 0.000 1.048 46 Q CA -0.713 55.098 55.803 0.014 0.000 0.832 46 Q CB 2.094 30.922 28.738 0.150 0.000 1.373 46 Q HN 0.355 nan 8.270 nan 0.000 0.409 47 V N 4.789 124.717 119.914 0.023 0.000 2.352 47 V HA 0.073 4.424 4.120 0.384 0.000 0.253 47 V C 0.631 176.774 176.094 0.081 0.000 1.083 47 V CA 0.150 62.479 62.300 0.048 0.000 0.993 47 V CB 0.278 32.130 31.823 0.049 0.000 1.111 47 V HN 0.716 nan 8.190 nan 0.000 0.490 48 V N 4.371 124.360 119.914 0.125 0.000 3.114 48 V HA 0.369 4.719 4.120 0.384 0.000 0.202 48 V C 1.333 177.552 176.094 0.208 0.000 1.211 48 V CA 0.726 63.104 62.300 0.129 0.000 1.339 48 V CB 0.047 31.920 31.823 0.085 0.000 1.128 48 V HN 0.760 nan 8.190 nan 0.000 0.502 49 A N -0.897 122.162 122.820 0.399 0.000 3.105 49 A HA 0.733 5.283 4.320 0.384 0.000 0.297 49 A C 0.316 178.242 177.584 0.570 0.000 0.977 49 A CA 0.597 52.894 52.037 0.434 0.000 1.020 49 A CB 0.039 19.294 19.000 0.425 0.000 1.098 49 A HN 1.148 nan 8.150 nan 0.000 0.497 50 G N 0.028 109.081 108.800 0.422 0.000 2.011 50 G HA2 0.189 4.380 3.960 0.384 0.000 0.054 50 G HA3 0.189 4.380 3.960 0.384 0.000 0.054 50 G C -1.175 173.854 174.900 0.216 0.000 0.853 50 G CA 0.054 45.333 45.100 0.297 0.000 1.135 50 G HN 0.514 nan 8.290 nan 0.000 0.372 51 I N 0.766 121.435 120.570 0.165 0.000 2.827 51 I HA 0.554 4.954 4.170 0.384 0.000 0.298 51 I C -0.812 175.320 176.117 0.026 0.000 1.235 51 I CA -0.563 60.735 61.300 -0.005 0.000 1.021 51 I CB 1.948 39.797 38.000 -0.250 0.000 1.259 51 I HN 0.379 nan 8.210 nan 0.000 0.427 52 M N 4.291 123.803 119.600 -0.146 0.000 2.227 52 M HA 0.423 5.133 4.480 0.384 0.000 0.335 52 M C -1.623 174.334 176.300 -0.571 0.000 1.053 52 M CA -0.493 54.657 55.300 -0.249 0.000 0.973 52 M CB 1.535 33.940 32.600 -0.324 0.000 1.623 52 M HN 0.346 nan 8.290 nan 0.000 0.434 53 Y N 3.010 123.136 120.300 -0.290 0.000 2.334 53 Y HA 0.372 5.153 4.550 0.386 0.000 0.336 53 Y C -0.889 174.835 175.900 -0.292 0.000 0.960 53 Y CA -0.545 57.411 58.100 -0.240 0.000 1.164 53 Y CB 0.916 39.336 38.460 -0.067 0.000 1.155 53 Y HN 0.436 nan 8.280 nan 0.000 0.478 54 Y N 4.424 124.822 120.300 0.163 0.000 2.425 54 Y HA 0.494 5.274 4.550 0.383 0.000 0.347 54 Y C -0.015 175.938 175.900 0.088 0.000 0.976 54 Y CA -0.563 57.596 58.100 0.099 0.000 1.190 54 Y CB 0.545 39.034 38.460 0.047 0.000 1.136 54 Y HN 0.374 nan 8.280 nan 0.000 0.517 55 I N 3.280 123.972 120.570 0.204 0.000 2.433 55 I HA 0.353 4.754 4.170 0.384 0.000 0.292 55 I C -0.508 175.679 176.117 0.117 0.000 1.001 55 I CA -0.714 60.669 61.300 0.138 0.000 1.119 55 I CB 2.027 40.100 38.000 0.122 0.000 1.289 55 I HN 0.466 nan 8.210 nan 0.000 0.438 56 T N 7.378 121.988 114.554 0.093 0.000 2.758 56 T HA 0.578 5.159 4.350 0.384 0.000 0.285 56 T C -0.341 174.422 174.700 0.105 0.000 0.981 56 T CA -0.514 61.626 62.100 0.067 0.000 0.965 56 T CB 0.811 69.699 68.868 0.034 0.000 0.927 56 T HN 0.476 nan 8.240 nan 0.000 0.448 57 L N 0.760 122.065 121.223 0.137 0.000 2.385 57 L HA 0.991 5.562 4.340 0.384 0.000 0.273 57 L C -0.425 176.568 176.870 0.205 0.000 0.990 57 L CA -1.397 53.583 54.840 0.234 0.000 0.821 57 L CB 1.564 43.846 42.059 0.371 0.000 1.279 57 L HN 0.583 nan 8.230 nan 0.000 0.412 58 A N 3.090 125.997 122.820 0.145 0.000 2.328 58 A HA 0.895 5.445 4.320 0.384 0.000 0.284 58 A C 0.036 177.673 177.584 0.087 0.000 1.160 58 A CA 0.184 52.278 52.037 0.095 0.000 0.818 58 A CB 0.777 19.788 19.000 0.017 0.000 1.087 58 A HN 1.323 nan 8.150 nan 0.000 0.504 59 A N 1.594 124.508 122.820 0.158 0.000 2.574 59 A HA 0.733 5.283 4.320 0.384 0.000 0.297 59 A C -0.385 177.296 177.584 0.162 0.000 1.062 59 A CA -0.140 51.989 52.037 0.154 0.000 0.686 59 A CB 1.241 20.385 19.000 0.241 0.000 1.285 59 A HN 1.146 nan 8.150 nan 0.000 0.403 60 T N 0.522 115.144 114.554 0.113 0.000 2.824 60 T HA 0.518 5.098 4.350 0.384 0.000 0.280 60 T C -0.364 174.411 174.700 0.125 0.000 0.995 60 T CA -0.133 62.034 62.100 0.112 0.000 1.009 60 T CB 0.460 69.367 68.868 0.064 0.000 0.955 60 T HN 0.879 nan 8.240 nan 0.000 0.452 61 D N 2.961 123.448 120.400 0.145 0.000 2.389 61 D HA 0.097 4.968 4.640 0.384 0.000 0.247 61 D C 0.976 177.336 176.300 0.100 0.000 1.128 61 D CA -0.253 53.830 54.000 0.139 0.000 0.884 61 D CB 0.896 41.789 40.800 0.155 0.000 1.194 61 D HN 0.518 nan 8.370 nan 0.000 0.441 62 D N 2.380 122.835 120.400 0.092 0.000 2.280 62 D HA -0.209 4.661 4.640 0.384 0.000 0.206 62 D C 1.275 177.606 176.300 0.050 0.000 0.988 62 D CA 1.335 55.373 54.000 0.064 0.000 0.886 62 D CB -0.169 40.663 40.800 0.053 0.000 0.914 62 D HN 0.511 nan 8.370 nan 0.000 0.473 63 A N -0.640 122.214 122.820 0.057 0.000 2.426 63 A HA 0.450 5.000 4.320 0.384 0.000 0.247 63 A C 1.721 179.330 177.584 0.042 0.000 1.389 63 A CA 0.584 52.648 52.037 0.045 0.000 1.129 63 A CB -1.275 17.755 19.000 0.049 0.000 0.928 63 A HN 0.366 nan 8.150 nan 0.000 0.557 64 G N -0.048 108.776 108.800 0.041 0.000 2.244 64 G HA2 -0.326 3.865 3.960 0.384 0.000 0.274 64 G HA3 -0.326 3.865 3.960 0.384 0.000 0.274 64 G C 0.302 175.226 174.900 0.040 0.000 1.002 64 G CA 0.957 46.077 45.100 0.035 0.000 0.740 64 G HN 0.647 nan 8.290 nan 0.000 0.516 65 K N 0.382 120.815 120.400 0.055 0.000 2.231 65 K HA 0.246 4.796 4.320 0.384 0.000 0.275 65 K C 0.509 177.154 176.600 0.075 0.000 1.105 65 K CA -0.584 55.737 56.287 0.057 0.000 0.931 65 K CB 0.754 33.291 32.500 0.062 0.000 1.296 65 K HN 0.185 nan 8.250 nan 0.000 0.446 66 K N 4.356 124.788 120.400 0.053 0.000 2.054 66 K HA 0.018 4.568 4.320 0.384 0.000 0.242 66 K C -0.654 175.978 176.600 0.053 0.000 1.157 66 K CA 0.315 56.634 56.287 0.053 0.000 1.079 66 K CB -0.092 32.422 32.500 0.023 0.000 1.331 66 K HN 0.216 nan 8.250 nan 0.000 0.317 67 K N 2.637 123.097 120.400 0.099 0.000 2.098 67 K HA 0.384 4.934 4.320 0.384 0.000 0.244 67 K C -0.449 176.197 176.600 0.077 0.000 1.014 67 K CA -0.981 55.340 56.287 0.056 0.000 0.917 67 K CB 0.769 33.318 32.500 0.082 0.000 1.072 67 K HN 0.296 nan 8.250 nan 0.000 0.477 68 I N 2.066 122.600 120.570 -0.059 0.000 2.464 68 I HA 0.202 4.602 4.170 0.384 0.000 0.277 68 I C -1.042 174.979 176.117 -0.160 0.000 1.040 68 I CA -0.223 61.057 61.300 -0.034 0.000 1.153 68 I CB 0.377 38.343 38.000 -0.056 0.000 1.274 68 I HN 0.412 nan 8.210 nan 0.000 0.469 69 Y N 4.440 124.620 120.300 -0.200 0.000 2.354 69 Y HA 0.534 5.328 4.550 0.405 0.000 0.322 69 Y C 0.498 176.173 175.900 -0.374 0.000 1.253 69 Y CA -0.450 57.378 58.100 -0.455 0.000 1.272 69 Y CB 1.162 39.089 38.460 -0.888 0.000 1.255 69 Y HN 0.279 nan 8.280 nan 0.000 0.500 70 K N 1.661 121.888 120.400 -0.289 0.000 2.376 70 K HA 0.788 5.339 4.320 0.384 0.000 0.257 70 K C -1.338 175.186 176.600 -0.126 0.000 0.939 70 K CA -0.827 55.379 56.287 -0.135 0.000 0.809 70 K CB 1.885 34.334 32.500 -0.086 0.000 1.121 70 K HN 0.664 nan 8.250 nan 0.000 0.425 71 A N 3.234 126.083 122.820 0.050 0.000 2.374 71 A HA 0.479 5.029 4.320 0.384 0.000 0.305 71 A C -1.145 176.553 177.584 0.189 0.000 1.053 71 A CA -0.891 51.253 52.037 0.179 0.000 0.726 71 A CB 0.947 20.178 19.000 0.385 0.000 1.229 71 A HN 0.663 nan 8.150 nan 0.000 0.431 72 K N 1.871 122.380 120.400 0.182 0.000 2.265 72 K HA 0.643 5.194 4.320 0.384 0.000 0.267 72 K C -1.041 175.635 176.600 0.126 0.000 0.994 72 K CA -0.147 56.221 56.287 0.135 0.000 0.860 72 K CB 2.063 34.667 32.500 0.173 0.000 1.099 72 K HN 0.685 nan 8.250 nan 0.000 0.448 73 I N 1.534 122.176 120.570 0.121 0.000 2.569 73 I HA 0.366 4.767 4.170 0.384 0.000 0.290 73 I C -1.734 174.552 176.117 0.283 0.000 1.088 73 I CA -0.922 60.503 61.300 0.209 0.000 1.047 73 I CB 1.161 39.290 38.000 0.214 0.000 1.237 73 I HN 0.721 nan 8.210 nan 0.000 0.421 74 W N 8.361 129.710 121.300 0.082 0.000 2.332 74 W HA 0.590 5.478 4.660 0.381 0.000 0.306 74 W C -1.542 175.043 176.519 0.109 0.000 1.149 74 W CA -0.694 56.705 57.345 0.091 0.000 1.271 74 W CB 1.262 30.794 29.460 0.120 0.000 1.243 74 W HN 0.253 nan 8.180 nan 0.000 0.459 75 V N 7.828 127.769 119.914 0.045 0.000 2.407 75 V HA 0.286 4.636 4.120 0.384 0.000 0.291 75 V C -0.382 175.588 176.094 -0.207 0.000 1.018 75 V CA -0.997 61.262 62.300 -0.069 0.000 0.842 75 V CB 1.495 33.464 31.823 0.243 0.000 0.996 75 V HN 0.325 nan 8.190 nan 0.000 0.426 76 K N 4.932 125.139 120.400 -0.321 0.000 2.356 76 K HA 0.250 4.800 4.320 0.384 0.000 0.243 76 K C 1.164 177.471 176.600 -0.488 0.000 1.072 76 K CA -0.274 55.714 56.287 -0.499 0.000 1.014 76 K CB 0.931 32.892 32.500 -0.897 0.000 1.523 76 K HN 0.829 nan 8.250 nan 0.000 0.455 77 E N 2.564 122.642 120.200 -0.204 0.000 2.113 77 E HA -0.263 4.317 4.350 0.384 0.000 0.210 77 E C 1.030 177.598 176.600 -0.053 0.000 1.040 77 E CA 1.740 58.113 56.400 -0.045 0.000 0.847 77 E CB -0.375 29.412 29.700 0.145 0.000 0.755 77 E HN 0.745 nan 8.360 nan 0.000 0.459 78 W N 1.273 122.556 121.300 -0.029 0.000 2.961 78 W HA 0.107 5.000 4.660 0.387 0.000 0.240 78 W C 0.181 176.673 176.519 -0.045 0.000 1.305 78 W CA 0.541 57.865 57.345 -0.034 0.000 1.465 78 W CB -0.379 29.060 29.460 -0.034 0.000 1.135 78 W HN 0.135 nan 8.180 nan 0.000 0.688 79 E N 1.162 121.084 120.200 -0.463 0.000 2.759 79 E HA -0.060 4.520 4.350 0.384 0.000 0.220 79 E C -0.255 176.214 176.600 -0.219 0.000 0.974 79 E CA 0.109 56.284 56.400 -0.375 0.000 1.148 79 E CB -0.103 29.203 29.700 -0.655 0.000 1.059 79 E HN 0.052 nan 8.360 nan 0.000 0.493 80 D N 0.968 121.262 120.400 -0.178 0.000 2.813 80 D HA -0.276 4.594 4.640 0.384 0.000 0.218 80 D C -0.696 175.511 176.300 -0.156 0.000 1.240 80 D CA 0.708 54.620 54.000 -0.146 0.000 0.644 80 D CB -2.086 38.644 40.800 -0.117 0.000 0.966 80 D HN 0.174 nan 8.370 nan 0.000 0.398 81 F N 0.503 120.228 119.950 -0.375 0.000 2.411 81 F HA 0.485 5.246 4.527 0.390 0.000 0.352 81 F C 0.064 175.640 175.800 -0.374 0.000 1.123 81 F CA -0.870 56.890 58.000 -0.400 0.000 1.044 81 F CB 1.154 39.842 39.000 -0.521 0.000 1.135 81 F HN -0.095 nan 8.300 nan 0.000 0.461 82 K N 5.837 125.657 120.400 -0.967 0.000 2.324 82 K HA 0.430 4.980 4.320 0.384 0.000 0.253 82 K C -1.387 174.717 176.600 -0.828 0.000 0.932 82 K CA -1.136 54.671 56.287 -0.800 0.000 0.799 82 K CB 2.586 34.549 32.500 -0.894 0.000 1.154 82 K HN 0.563 nan 8.250 nan 0.000 0.425 83 K N 2.183 122.377 120.400 -0.342 0.000 2.565 83 K HA 0.232 4.782 4.320 0.384 0.000 0.249 83 K C -1.277 175.456 176.600 0.220 0.000 0.958 83 K CA -0.624 55.651 56.287 -0.019 0.000 0.806 83 K CB 1.680 34.227 32.500 0.079 0.000 1.194 83 K HN 0.301 nan 8.250 nan 0.000 0.434 84 V N 5.175 125.203 119.914 0.190 0.000 2.405 84 V HA 0.112 4.462 4.120 0.384 0.000 0.264 84 V C 0.071 176.236 176.094 0.119 0.000 1.048 84 V CA -0.661 61.702 62.300 0.104 0.000 0.966 84 V CB 0.739 32.510 31.823 -0.086 0.000 1.015 84 V HN 0.544 nan 8.190 nan 0.000 0.477 85 V N 2.590 122.591 119.914 0.144 0.000 2.320 85 V HA 0.611 4.961 4.120 0.384 0.000 0.265 85 V C -0.067 176.097 176.094 0.117 0.000 1.048 85 V CA -0.580 61.788 62.300 0.114 0.000 0.865 85 V CB -0.095 31.781 31.823 0.087 0.000 1.043 85 V HN 1.054 nan 8.190 nan 0.000 0.474 86 E N 3.155 123.428 120.200 0.122 0.000 7.586 86 E HA -0.234 4.346 4.350 0.384 0.000 0.459 86 E C -1.555 175.172 176.600 0.211 0.000 0.356 86 E CA 0.436 56.923 56.400 0.146 0.000 0.644 86 E CB -0.220 29.545 29.700 0.109 0.000 0.967 86 E HN 1.012 nan 8.360 nan 0.000 0.271 87 F N 5.063 125.034 119.950 0.035 0.000 2.659 87 F HA 0.500 5.267 4.527 0.400 0.000 0.342 87 F C -0.737 175.073 175.800 0.017 0.000 1.168 87 F CA -0.577 57.424 58.000 0.002 0.000 1.003 87 F CB 0.952 39.909 39.000 -0.071 0.000 1.267 87 F HN 0.323 nan 8.300 nan 0.000 0.463 88 K N 5.617 125.864 120.400 -0.255 0.000 2.238 88 K HA 0.580 5.130 4.320 0.384 0.000 0.239 88 K C -1.140 175.229 176.600 -0.385 0.000 0.987 88 K CA -0.837 55.333 56.287 -0.196 0.000 0.857 88 K CB 1.836 34.264 32.500 -0.120 0.000 1.154 88 K HN 0.766 nan 8.250 nan 0.000 0.439 89 L N 3.240 124.197 121.223 -0.444 0.000 2.456 89 L HA 0.186 4.757 4.340 0.384 0.000 0.257 89 L C 0.291 176.875 176.870 -0.477 0.000 1.162 89 L CA -0.458 53.906 54.840 -0.793 0.000 0.808 89 L CB 1.203 42.910 42.059 -0.586 0.000 1.136 89 L HN 0.742 nan 8.230 nan 0.000 0.466 90 V N 0.000 119.638 119.914 -0.459 0.000 2.409 90 V HA 0.000 4.350 4.120 0.384 0.000 0.244 90 V CA 0.000 62.141 62.300 -0.265 0.000 1.235 90 V CB 0.000 31.713 31.823 -0.182 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556