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 2wv6_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGXXEMVII SFANGATFQV DATA SEQUENCE EXXXXXXXXX QKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 P HA 0.265 nan 4.420 nan 0.000 0.267 2 P C 0.035 177.321 177.300 -0.023 0.000 1.200 2 P CA 0.272 63.352 63.100 -0.034 0.000 0.772 2 P CB 0.834 32.505 31.700 -0.047 0.000 0.855 3 Q N 1.020 120.808 119.800 -0.020 0.000 2.317 3 Q HA 0.046 4.386 4.340 0.000 0.000 0.220 3 Q C -0.111 175.881 176.000 -0.013 0.000 0.873 3 Q CA 0.143 55.938 55.803 -0.015 0.000 0.936 3 Q CB 0.239 28.968 28.738 -0.015 0.000 1.105 3 Q HN 0.711 nan 8.270 nan 0.000 0.520 4 N N -2.511 116.179 118.700 -0.015 0.000 3.020 4 N HA 0.065 4.806 4.740 0.000 0.000 0.248 4 N C -0.228 175.273 175.510 -0.015 0.000 1.480 4 N CA -0.661 52.380 53.050 -0.014 0.000 0.874 4 N CB -0.170 38.307 38.487 -0.017 0.000 1.433 4 N HN -0.029 nan 8.380 nan 0.000 0.530 5 I N -0.433 120.128 120.570 -0.016 0.000 2.394 5 I HA -0.195 3.975 4.170 0.000 0.000 0.251 5 I C 1.021 177.125 176.117 -0.020 0.000 1.136 5 I CA 1.472 62.762 61.300 -0.016 0.000 1.425 5 I CB -0.095 37.888 38.000 -0.028 0.000 1.079 5 I HN 0.705 nan 8.210 nan 0.000 0.425 6 T N 0.374 114.912 114.554 -0.028 0.000 2.777 6 T HA -0.171 4.179 4.350 0.000 0.000 0.266 6 T C 1.655 176.337 174.700 -0.030 0.000 1.040 6 T CA 1.550 63.630 62.100 -0.033 0.000 1.141 6 T CB -0.183 68.663 68.868 -0.035 0.000 0.868 6 T HN 0.463 nan 8.240 nan 0.000 0.444 7 E N 0.731 120.913 120.200 -0.030 0.000 2.047 7 E HA -0.032 4.318 4.350 0.000 0.000 0.191 7 E C 2.251 178.822 176.600 -0.049 0.000 0.987 7 E CA 0.802 57.179 56.400 -0.038 0.000 0.799 7 E CB -0.280 29.399 29.700 -0.035 0.000 0.752 7 E HN 0.386 nan 8.360 nan 0.000 0.449 8 L N 0.407 121.609 121.223 -0.035 0.000 2.042 8 L HA -0.229 4.111 4.340 0.000 0.000 0.210 8 L C 2.728 179.598 176.870 -0.000 0.000 1.076 8 L CA 0.754 55.569 54.840 -0.040 0.000 0.749 8 L CB -0.394 41.681 42.059 0.027 0.000 0.893 8 L HN 0.332 nan 8.230 nan 0.000 0.432 9 c N -0.690 117.941 118.600 0.052 0.000 2.435 9 c HA -0.113 4.457 4.570 0.000 0.000 0.279 9 c C 3.041 177.165 174.090 0.056 0.000 1.321 9 c CA 1.182 57.574 56.329 0.104 0.000 1.752 9 c CB -0.713 41.795 42.510 -0.003 0.000 1.959 9 c HN 0.501 nan 8.230 nan 0.000 0.500 10 S N 0.424 116.111 115.700 -0.022 0.000 2.474 10 S HA -0.112 4.358 4.470 0.000 0.000 0.235 10 S C 1.521 176.053 174.600 -0.112 0.000 0.997 10 S CA 1.021 59.186 58.200 -0.057 0.000 0.949 10 S CB -0.363 62.801 63.200 -0.059 0.000 0.766 10 S HN 0.738 nan 8.310 nan 0.000 0.517 11 E N -0.423 119.672 120.200 -0.174 0.000 2.371 11 E HA 0.036 4.386 4.350 0.000 0.000 0.194 11 E C -0.355 176.061 176.600 -0.306 0.000 1.012 11 E CA 0.345 56.579 56.400 -0.276 0.000 0.860 11 E CB 0.131 29.611 29.700 -0.367 0.000 0.811 11 E HN 0.564 nan 8.360 nan 0.000 0.502 12 Y N 0.145 120.382 120.300 -0.105 0.000 2.374 12 Y HA 0.192 4.742 4.550 0.000 0.000 0.322 12 Y C 0.945 176.789 175.900 -0.093 0.000 1.275 12 Y CA -0.691 57.397 58.100 -0.019 0.000 1.307 12 Y CB 0.735 39.172 38.460 -0.038 0.000 1.282 12 Y HN -0.048 nan 8.280 nan 0.000 0.509 13 H N 0.829 120.115 119.070 0.359 0.000 2.467 13 H HA 0.200 4.756 4.556 0.000 0.000 0.331 13 H C -0.265 175.245 175.328 0.304 0.000 1.120 13 H CA -0.648 55.554 56.048 0.256 0.000 1.270 13 H CB 1.070 30.959 29.762 0.212 0.000 1.466 13 H HN 0.738 nan 8.280 nan 0.000 0.504 14 N N 0.317 119.206 118.700 0.314 0.000 2.758 14 N HA -0.168 4.572 4.740 0.000 0.000 0.248 14 N C -0.705 174.942 175.510 0.228 0.000 1.076 14 N CA 0.889 54.101 53.050 0.270 0.000 0.696 14 N CB -0.774 37.903 38.487 0.316 0.000 0.979 14 N HN 0.709 nan 8.380 nan 0.000 0.550 15 T N -2.482 112.129 114.554 0.095 0.000 2.924 15 T HA 0.675 5.025 4.350 0.000 0.000 0.291 15 T C -0.523 174.165 174.700 -0.020 0.000 1.045 15 T CA -0.885 61.183 62.100 -0.053 0.000 1.015 15 T CB 2.829 71.542 68.868 -0.257 0.000 1.103 15 T HN 0.304 nan 8.240 nan 0.000 0.496 16 Q N 0.868 120.651 119.800 -0.028 0.000 2.511 16 Q HA 0.599 4.939 4.340 0.000 0.000 0.289 16 Q C -1.608 174.357 176.000 -0.059 0.000 1.021 16 Q CA -1.245 54.533 55.803 -0.042 0.000 0.785 16 Q CB 1.717 30.431 28.738 -0.040 0.000 1.472 16 Q HN 0.607 nan 8.270 nan 0.000 0.411 17 I N 2.141 122.638 120.570 -0.122 0.000 2.353 17 I HA 0.290 4.460 4.170 0.000 0.000 0.293 17 I C -0.980 174.997 176.117 -0.232 0.000 0.992 17 I CA -0.611 60.618 61.300 -0.119 0.000 1.268 17 I CB 0.535 38.471 38.000 -0.106 0.000 1.387 17 I HN 0.655 nan 8.210 nan 0.000 0.478 18 Y N 4.128 124.354 120.300 -0.124 0.000 2.342 18 Y HA 0.244 4.794 4.550 0.000 0.000 0.338 18 Y C 0.626 176.437 175.900 -0.148 0.000 0.965 18 Y CA -0.490 57.547 58.100 -0.106 0.000 1.159 18 Y CB 1.139 39.539 38.460 -0.099 0.000 1.157 18 Y HN 0.490 nan 8.280 nan 0.000 0.486 19 E N 4.447 124.624 120.200 -0.039 0.000 2.130 19 E HA 0.300 4.651 4.350 0.000 0.000 0.284 19 E C -0.425 176.140 176.600 -0.059 0.000 1.018 19 E CA 0.056 56.421 56.400 -0.058 0.000 0.817 19 E CB 0.599 30.263 29.700 -0.059 0.000 1.078 19 E HN 0.842 nan 8.360 nan 0.000 0.396 20 L N 3.078 124.232 121.223 -0.116 0.000 2.515 20 L HA 0.153 4.493 4.340 0.000 0.000 0.202 20 L C 0.281 177.093 176.870 -0.096 0.000 1.056 20 L CA -0.338 54.395 54.840 -0.178 0.000 0.847 20 L CB 0.132 41.901 42.059 -0.484 0.000 1.131 20 L HN 0.545 nan 8.230 nan 0.000 0.484 21 N N 2.093 120.754 118.700 -0.065 0.000 2.714 21 N HA -0.180 4.560 4.740 0.000 0.000 0.252 21 N C -0.736 174.792 175.510 0.030 0.000 1.014 21 N CA 1.084 54.129 53.050 -0.009 0.000 0.735 21 N CB -1.043 37.441 38.487 -0.006 0.000 0.924 21 N HN 0.493 nan 8.380 nan 0.000 0.540 22 K N 0.107 120.549 120.400 0.070 0.000 2.536 22 K HA 0.254 4.574 4.320 0.000 0.000 0.269 22 K C 0.091 176.859 176.600 0.280 0.000 0.965 22 K CA -0.901 55.487 56.287 0.168 0.000 0.860 22 K CB 2.180 34.816 32.500 0.228 0.000 1.423 22 K HN 0.257 nan 8.250 nan 0.000 0.438 23 E N 1.574 121.903 120.200 0.215 0.000 2.374 23 E HA 0.230 4.580 4.350 0.000 0.000 0.260 23 E C -0.494 176.215 176.600 0.181 0.000 1.101 23 E CA -0.542 55.964 56.400 0.175 0.000 0.907 23 E CB 0.640 30.374 29.700 0.057 0.000 1.014 23 E HN 0.346 nan 8.360 nan 0.000 0.427 24 I N 2.223 122.816 120.570 0.038 0.000 2.533 24 I HA -0.024 4.146 4.170 0.000 0.000 0.284 24 I C 1.491 177.611 176.117 0.005 0.000 1.109 24 I CA 0.189 61.366 61.300 -0.206 0.000 1.412 24 I CB 0.722 38.697 38.000 -0.042 0.000 1.396 24 I HN 0.721 nan 8.210 nan 0.000 0.543 25 K N 3.560 123.914 120.400 -0.077 0.000 2.166 25 K HA 0.089 4.409 4.320 0.000 0.000 0.201 25 K C 0.042 176.705 176.600 0.105 0.000 1.052 25 K CA 0.963 57.280 56.287 0.051 0.000 0.969 25 K CB 0.431 32.944 32.500 0.022 0.000 0.761 25 K HN 0.662 nan 8.250 nan 0.000 0.459 26 T N -0.224 114.304 114.554 -0.043 0.000 2.916 26 T HA 0.248 4.599 4.350 0.000 0.000 0.298 26 T C -2.022 172.520 174.700 -0.264 0.000 1.031 26 T CA -0.566 61.445 62.100 -0.149 0.000 0.993 26 T CB 1.411 70.207 68.868 -0.119 0.000 1.045 26 T HN 0.115 nan 8.240 nan 0.000 0.454 27 Y N 1.890 121.812 120.300 -0.630 0.000 2.350 27 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 27 Y C -0.712 174.979 175.900 -0.349 0.000 0.961 27 Y CA -0.360 57.405 58.100 -0.558 0.000 1.100 27 Y CB 1.522 39.416 38.460 -0.944 0.000 1.179 27 Y HN 0.604 nan 8.280 nan 0.000 0.454 28 T N 6.368 120.484 114.554 -0.730 0.000 2.861 28 T HA 0.337 4.687 4.350 0.000 0.000 0.287 28 T C -1.522 172.805 174.700 -0.622 0.000 1.003 28 T CA -0.815 60.983 62.100 -0.504 0.000 0.977 28 T CB 1.514 70.210 68.868 -0.287 0.000 0.996 28 T HN 0.682 nan 8.240 nan 0.000 0.448 29 E N 1.913 121.883 120.200 -0.383 0.000 2.275 29 E HA 0.586 4.936 4.350 0.000 0.000 0.270 29 E C -1.216 175.317 176.600 -0.112 0.000 0.882 29 E CA -0.670 55.581 56.400 -0.248 0.000 0.758 29 E CB 1.223 30.854 29.700 -0.115 0.000 1.195 29 E HN 0.705 nan 8.360 nan 0.000 0.419 30 S N 4.132 119.782 115.700 -0.084 0.000 2.541 30 S HA 0.465 4.935 4.470 0.000 0.000 0.280 30 S C -0.244 174.339 174.600 -0.029 0.000 1.112 30 S CA -0.977 57.193 58.200 -0.050 0.000 0.925 30 S CB 0.836 64.002 63.200 -0.056 0.000 1.067 30 S HN 0.511 nan 8.310 nan 0.000 0.479 31 L N 1.988 123.201 121.223 -0.017 0.000 2.559 31 L HA 0.396 4.736 4.340 0.000 0.000 0.274 31 L C 0.859 177.720 176.870 -0.014 0.000 1.205 31 L CA -0.057 54.776 54.840 -0.010 0.000 0.907 31 L CB 0.204 42.260 42.059 -0.006 0.000 1.153 31 L HN 1.021 nan 8.230 nan 0.000 0.490 32 A N 2.989 125.802 122.820 -0.012 0.000 2.585 32 A HA 0.553 4.873 4.320 0.000 0.000 0.281 32 A C 0.786 178.364 177.584 -0.009 0.000 0.945 32 A CA 0.127 52.157 52.037 -0.013 0.000 1.031 32 A CB 0.054 19.045 19.000 -0.016 0.000 1.221 32 A HN 0.989 nan 8.150 nan 0.000 0.496 37 M N 4.355 123.939 119.600 -0.026 0.000 2.217 37 M HA 0.445 4.925 4.480 0.000 0.000 0.354 37 M C -1.381 174.871 176.300 -0.079 0.000 1.225 37 M CA -0.247 55.029 55.300 -0.040 0.000 1.137 37 M CB 0.778 33.350 32.600 -0.046 0.000 1.576 37 M HN 0.321 nan 8.290 nan 0.000 0.461 38 V N 6.892 126.759 119.914 -0.078 0.000 2.531 38 V HA 0.537 4.657 4.120 0.000 0.000 0.301 38 V C -0.604 175.406 176.094 -0.140 0.000 1.034 38 V CA -0.591 61.613 62.300 -0.160 0.000 0.865 38 V CB 1.888 33.666 31.823 -0.077 0.000 0.995 38 V HN 0.790 nan 8.190 nan 0.000 0.424 39 I N 6.066 126.493 120.570 -0.237 0.000 2.498 39 I HA 0.606 4.777 4.170 0.000 0.000 0.290 39 I C -0.516 175.488 176.117 -0.189 0.000 1.032 39 I CA -0.604 60.603 61.300 -0.154 0.000 1.073 39 I CB 1.993 39.904 38.000 -0.149 0.000 1.251 39 I HN 0.609 nan 8.210 nan 0.000 0.426 40 I N 2.658 123.191 120.570 -0.063 0.000 2.569 40 I HA 0.842 5.012 4.170 0.000 0.000 0.296 40 I C -0.311 175.750 176.117 -0.094 0.000 1.028 40 I CA -0.346 60.902 61.300 -0.088 0.000 1.082 40 I CB 2.211 40.198 38.000 -0.021 0.000 1.264 40 I HN 0.594 nan 8.210 nan 0.000 0.429 41 S N 3.813 119.384 115.700 -0.214 0.000 2.599 41 S HA 0.761 5.231 4.470 0.000 0.000 0.287 41 S C -1.067 173.326 174.600 -0.346 0.000 1.105 41 S CA -0.633 57.468 58.200 -0.165 0.000 0.899 41 S CB 1.677 64.825 63.200 -0.087 0.000 1.100 41 S HN 0.562 nan 8.310 nan 0.000 0.482 42 F N 0.131 120.121 119.950 0.068 0.000 2.541 42 F HA 0.731 5.259 4.527 0.000 0.000 0.331 42 F C 1.568 177.398 175.800 0.050 0.000 1.057 42 F CA -0.742 57.309 58.000 0.085 0.000 0.975 42 F CB 1.438 40.510 39.000 0.121 0.000 1.246 42 F HN 0.824 nan 8.300 nan 0.000 0.484 43 A N 0.888 123.845 122.820 0.228 0.000 2.076 43 A HA -0.211 4.109 4.320 0.000 0.000 0.220 43 A C 1.666 179.314 177.584 0.107 0.000 1.160 43 A CA 1.972 54.086 52.037 0.128 0.000 0.653 43 A CB -0.987 18.079 19.000 0.110 0.000 0.801 43 A HN 0.770 nan 8.150 nan 0.000 0.455 44 N N -1.494 117.287 118.700 0.136 0.000 2.398 44 N HA 0.241 4.981 4.740 0.000 0.000 0.188 44 N C 1.032 176.586 175.510 0.072 0.000 1.122 44 N CA 1.162 54.267 53.050 0.092 0.000 0.866 44 N CB -0.295 38.247 38.487 0.091 0.000 0.970 44 N HN 0.749 nan 8.380 nan 0.000 0.462 45 G N -1.128 107.720 108.800 0.081 0.000 2.175 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 45 G C 0.253 175.143 174.900 -0.017 0.000 0.982 45 G CA 0.081 45.197 45.100 0.028 0.000 0.641 45 G HN 0.806 nan 8.290 nan 0.000 0.527 46 A N 0.302 123.135 122.820 0.023 0.000 2.546 46 A HA 0.577 4.897 4.320 0.000 0.000 0.243 46 A C 0.615 178.054 177.584 -0.242 0.000 1.063 46 A CA 1.627 53.569 52.037 -0.159 0.000 0.757 46 A CB 0.243 19.241 19.000 -0.002 0.000 0.991 46 A HN 0.917 nan 8.150 nan 0.000 0.503 47 T N 2.433 116.579 114.554 -0.680 0.000 2.886 47 T HA 0.664 5.014 4.350 0.000 0.000 0.292 47 T C -1.036 173.171 174.700 -0.820 0.000 1.012 47 T CA -0.008 61.797 62.100 -0.491 0.000 0.982 47 T CB 0.622 69.334 68.868 -0.259 0.000 1.018 47 T HN 0.404 nan 8.240 nan 0.000 0.451 48 F N 1.521 121.476 119.950 0.008 0.000 2.599 48 F HA 0.564 5.091 4.527 0.000 0.000 0.311 48 F C 0.028 175.826 175.800 -0.003 0.000 1.076 48 F CA -1.141 56.860 58.000 0.002 0.000 0.937 48 F CB 2.062 41.082 39.000 0.034 0.000 1.282 48 F HN 0.498 nan 8.300 nan 0.000 0.460 49 Q N 0.323 120.236 119.800 0.188 0.000 2.351 49 Q HA 0.805 5.146 4.340 0.000 0.000 0.273 49 Q C -1.635 174.439 176.000 0.124 0.000 1.077 49 Q CA -1.150 54.712 55.803 0.099 0.000 0.843 49 Q CB 2.321 31.089 28.738 0.049 0.000 1.367 49 Q HN 0.440 nan 8.270 nan 0.000 0.449 50 V N 1.788 121.753 119.914 0.085 0.000 2.555 50 V HA 0.336 4.456 4.120 0.000 0.000 0.286 50 V C -0.231 175.924 176.094 0.101 0.000 1.044 50 V CA 0.596 62.956 62.300 0.100 0.000 1.026 50 V CB 0.206 32.078 31.823 0.081 0.000 0.981 50 V HN 0.952 nan 8.190 nan 0.000 0.480 62 K N 0.732 121.149 120.400 0.030 0.000 2.001 62 K HA -0.253 4.067 4.320 0.000 0.000 0.223 62 K C 2.230 178.851 176.600 0.034 0.000 1.055 62 K CA 2.062 58.365 56.287 0.028 0.000 0.965 62 K CB -0.230 32.283 32.500 0.022 0.000 0.730 62 K HN 0.415 nan 8.250 nan 0.000 0.449 63 R N 0.128 120.648 120.500 0.034 0.000 2.080 63 R HA -0.084 4.257 4.340 0.000 0.000 0.236 63 R C -0.710 175.616 176.300 0.043 0.000 1.137 63 R CA 1.858 57.979 56.100 0.035 0.000 0.943 63 R CB -1.046 29.273 30.300 0.031 0.000 0.846 63 R HN 0.375 nan 8.270 nan 0.000 0.431 64 P HA -0.158 nan 4.420 nan 0.000 0.217 64 P C 1.397 178.737 177.300 0.067 0.000 1.150 64 P CA 1.326 64.464 63.100 0.063 0.000 0.832 64 P CB -0.129 31.619 31.700 0.080 0.000 0.787 65 L N 0.186 121.448 121.223 0.065 0.000 2.093 65 L HA -0.150 4.190 4.340 0.000 0.000 0.208 65 L C 2.939 179.845 176.870 0.060 0.000 1.085 65 L CA 1.778 56.658 54.840 0.066 0.000 0.755 65 L CB -1.039 41.055 42.059 0.058 0.000 0.904 65 L HN 0.107 nan 8.230 nan 0.000 0.435 66 E N 0.909 121.139 120.200 0.051 0.000 2.110 66 E HA -0.300 4.050 4.350 0.000 0.000 0.193 66 E C 2.302 178.933 176.600 0.052 0.000 0.988 66 E CA 1.228 57.657 56.400 0.048 0.000 0.804 66 E CB -0.177 29.546 29.700 0.038 0.000 0.745 66 E HN 0.368 nan 8.360 nan 0.000 0.458 67 R N 0.368 120.898 120.500 0.049 0.000 2.073 67 R HA -0.136 4.204 4.340 0.000 0.000 0.234 67 R C 2.595 178.929 176.300 0.057 0.000 1.134 67 R CA 1.732 57.861 56.100 0.047 0.000 0.952 67 R CB -0.331 29.995 30.300 0.043 0.000 0.850 67 R HN 0.378 nan 8.270 nan 0.000 0.433 68 M N 0.681 120.321 119.600 0.065 0.000 2.117 68 M HA -0.171 4.309 4.480 0.000 0.000 0.262 68 M C 1.682 178.037 176.300 0.091 0.000 1.065 68 M CA 1.800 57.144 55.300 0.074 0.000 1.114 68 M CB 0.032 32.678 32.600 0.076 0.000 1.361 68 M HN 0.050 nan 8.290 nan 0.000 0.408 69 K N 0.246 120.703 120.400 0.094 0.000 2.057 69 K HA -0.166 4.154 4.320 0.000 0.000 0.207 69 K C 1.512 178.193 176.600 0.134 0.000 1.049 69 K CA 1.754 58.115 56.287 0.124 0.000 0.931 69 K CB -0.252 32.313 32.500 0.108 0.000 0.714 69 K HN 0.413 nan 8.250 nan 0.000 0.440 70 D N 0.041 120.495 120.400 0.089 0.000 2.117 70 D HA -0.115 4.525 4.640 0.000 0.000 0.197 70 D C 1.860 178.199 176.300 0.065 0.000 0.987 70 D CA 1.306 55.344 54.000 0.063 0.000 0.829 70 D CB -0.419 40.402 40.800 0.035 0.000 0.961 70 D HN 0.134 nan 8.370 nan 0.000 0.460 71 T N 1.070 115.667 114.554 0.072 0.000 2.708 71 T HA -0.054 4.296 4.350 0.000 0.000 0.266 71 T C 2.220 176.979 174.700 0.098 0.000 1.037 71 T CA 0.574 62.717 62.100 0.071 0.000 1.146 71 T CB -0.253 68.653 68.868 0.064 0.000 0.865 71 T HN 0.114 nan 8.240 nan 0.000 0.435 72 L N 0.447 121.750 121.223 0.133 0.000 2.056 72 L HA -0.047 4.293 4.340 0.000 0.000 0.207 72 L C 2.868 179.860 176.870 0.203 0.000 1.078 72 L CA 1.286 56.235 54.840 0.181 0.000 0.749 72 L CB -0.513 41.674 42.059 0.214 0.000 0.901 72 L HN 0.169 nan 8.230 nan 0.000 0.433 73 R N 0.498 121.105 120.500 0.179 0.000 2.083 73 R HA -0.212 4.128 4.340 0.000 0.000 0.237 73 R C 2.348 178.722 176.300 0.124 0.000 1.137 73 R CA 1.703 57.803 56.100 0.000 0.000 0.951 73 R CB -0.299 29.992 30.300 -0.015 0.000 0.851 73 R HN 0.332 nan 8.270 nan 0.000 0.434 74 A N 0.755 123.624 122.820 0.083 0.000 1.908 74 A HA -0.131 4.189 4.320 0.000 0.000 0.218 74 A C 2.407 180.057 177.584 0.109 0.000 1.181 74 A CA 1.797 53.879 52.037 0.075 0.000 0.627 74 A CB -0.914 18.099 19.000 0.021 0.000 0.818 74 A HN 0.583 nan 8.150 nan 0.000 0.445 75 A N -1.298 121.585 122.820 0.105 0.000 1.917 75 A HA -0.192 4.128 4.320 0.000 0.000 0.219 75 A C 2.154 179.781 177.584 0.072 0.000 1.182 75 A CA 1.909 54.001 52.037 0.092 0.000 0.633 75 A CB -0.915 18.153 19.000 0.114 0.000 0.819 75 A HN 0.801 nan 8.150 nan 0.000 0.448 76 Y N -0.784 119.522 120.300 0.010 0.000 2.114 76 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 76 Y C 1.979 177.819 175.900 -0.099 0.000 1.143 76 Y CA 2.036 60.090 58.100 -0.078 0.000 1.135 76 Y CB -0.610 37.733 38.460 -0.193 0.000 0.980 76 Y HN 0.263 nan 8.280 nan 0.000 0.499 77 F N 0.035 119.850 119.950 -0.225 0.000 2.216 77 F HA -0.163 4.364 4.527 0.000 0.000 0.300 77 F C 2.555 178.217 175.800 -0.229 0.000 1.085 77 F CA 1.933 59.788 58.000 -0.241 0.000 1.326 77 F CB -0.654 38.287 39.000 -0.098 0.000 1.027 77 F HN 0.242 nan 8.300 nan 0.000 0.497 78 T N -4.111 110.443 114.554 -0.000 0.000 3.044 78 T HA 0.348 4.698 4.350 0.000 0.000 0.250 78 T C 1.668 176.327 174.700 -0.068 0.000 1.081 78 T CA 0.459 62.547 62.100 -0.019 0.000 1.040 78 T CB 0.108 68.983 68.868 0.012 0.000 0.962 78 T HN 0.376 nan 8.240 nan 0.000 0.506 79 G N 2.294 111.019 108.800 -0.126 0.000 2.176 79 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 79 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 79 G C -0.006 174.873 174.900 -0.034 0.000 1.024 79 G CA 0.189 45.220 45.100 -0.116 0.000 0.755 79 G HN 1.060 nan 8.290 nan 0.000 0.507 80 I N -2.627 117.940 120.570 -0.005 0.000 2.662 80 I HA 0.691 4.861 4.170 0.000 0.000 0.291 80 I C 0.514 176.663 176.117 0.053 0.000 1.046 80 I CA -1.142 60.172 61.300 0.022 0.000 1.361 80 I CB 0.662 38.677 38.000 0.026 0.000 1.429 80 I HN 0.015 nan 8.210 nan 0.000 0.558 81 K N 3.623 124.056 120.400 0.056 0.000 2.322 81 K HA 0.406 4.726 4.320 0.000 0.000 0.283 81 K C -0.994 175.663 176.600 0.094 0.000 1.042 81 K CA -0.583 55.753 56.287 0.081 0.000 0.958 81 K CB 1.202 33.736 32.500 0.056 0.000 0.984 81 K HN 0.504 nan 8.250 nan 0.000 0.473 82 V N 3.128 123.133 119.914 0.153 0.000 2.408 82 V HA -0.029 4.091 4.120 0.000 0.000 0.267 82 V C 1.233 177.348 176.094 0.035 0.000 1.047 82 V CA 0.184 62.560 62.300 0.126 0.000 0.937 82 V CB 1.108 33.087 31.823 0.261 0.000 0.999 82 V HN 0.907 nan 8.190 nan 0.000 0.472 83 S N 4.711 120.415 115.700 0.005 0.000 2.325 83 S HA 0.127 4.597 4.470 0.000 0.000 0.214 83 S C 0.733 175.296 174.600 -0.062 0.000 1.031 83 S CA 0.947 59.133 58.200 -0.023 0.000 0.972 83 S CB 0.151 63.341 63.200 -0.015 0.000 0.908 83 S HN 0.754 nan 8.310 nan 0.000 0.453 84 K N 0.036 120.395 120.400 -0.068 0.000 2.508 84 K HA 0.583 4.903 4.320 0.000 0.000 0.260 84 K C -1.671 174.855 176.600 -0.123 0.000 0.949 84 K CA -0.505 55.725 56.287 -0.095 0.000 0.834 84 K CB 2.080 34.537 32.500 -0.072 0.000 1.365 84 K HN 0.183 nan 8.250 nan 0.000 0.437 85 L N 1.145 122.263 121.223 -0.175 0.000 2.362 85 L HA 0.506 4.846 4.340 0.000 0.000 0.271 85 L C -0.744 176.018 176.870 -0.180 0.000 1.002 85 L CA -1.109 53.591 54.840 -0.233 0.000 0.818 85 L CB 2.001 43.773 42.059 -0.478 0.000 1.298 85 L HN 0.682 nan 8.230 nan 0.000 0.420 86 c N 4.643 123.123 118.600 -0.199 0.000 2.273 86 c HA 0.771 5.342 4.570 0.000 0.000 0.328 86 c C 0.067 173.955 174.090 -0.337 0.000 1.275 86 c CA -0.416 55.777 56.329 -0.226 0.000 1.704 86 c CB 0.074 42.445 42.510 -0.231 0.000 2.326 86 c HN 0.611 nan 8.230 nan 0.000 0.517 87 V N 4.708 124.473 119.914 -0.248 0.000 2.962 87 V HA 0.683 4.804 4.120 0.000 0.000 0.313 87 V C -0.869 175.125 176.094 -0.166 0.000 1.099 87 V CA -0.848 61.336 62.300 -0.193 0.000 0.971 87 V CB 1.715 33.559 31.823 0.035 0.000 1.028 87 V HN 0.915 nan 8.190 nan 0.000 0.430 88 W N 3.789 125.098 121.300 0.015 0.000 2.388 88 W HA 0.359 5.020 4.660 0.000 0.000 0.308 88 W C 1.158 177.725 176.519 0.080 0.000 1.263 88 W CA 0.012 57.377 57.345 0.034 0.000 1.286 88 W CB 0.871 30.335 29.460 0.006 0.000 1.294 88 W HN 0.978 nan 8.180 nan 0.000 0.493 89 N N 1.673 120.542 118.700 0.281 0.000 2.270 89 N HA -0.112 4.628 4.740 0.000 0.000 0.198 89 N C 0.355 175.968 175.510 0.173 0.000 1.117 89 N CA -0.082 53.100 53.050 0.220 0.000 0.845 89 N CB 0.034 38.642 38.487 0.202 0.000 0.980 89 N HN 0.253 nan 8.380 nan 0.000 0.486 90 N N 1.035 119.842 118.700 0.178 0.000 2.320 90 N HA 0.112 4.852 4.740 0.000 0.000 0.237 90 N C -0.780 174.781 175.510 0.085 0.000 1.129 90 N CA -0.220 52.899 53.050 0.115 0.000 0.854 90 N CB 0.315 38.864 38.487 0.103 0.000 1.083 90 N HN 0.111 nan 8.380 nan 0.000 0.504 91 K N -0.405 120.056 120.400 0.101 0.000 2.477 91 K HA 0.474 4.795 4.320 0.000 0.000 0.255 91 K C -1.017 175.616 176.600 0.055 0.000 0.952 91 K CA -0.468 55.861 56.287 0.069 0.000 0.826 91 K CB 1.879 34.435 32.500 0.093 0.000 1.331 91 K HN -0.097 nan 8.250 nan 0.000 0.437 92 T N 3.306 117.875 114.554 0.024 0.000 2.864 92 T HA 0.342 4.692 4.350 0.000 0.000 0.299 92 T C -2.214 172.479 174.700 -0.011 0.000 1.011 92 T CA -1.205 60.896 62.100 0.000 0.000 0.975 92 T CB 1.450 70.314 68.868 -0.007 0.000 0.962 92 T HN 0.397 nan 8.240 nan 0.000 0.448 93 P HA 0.165 nan 4.420 nan 0.000 0.274 93 P C -0.172 177.140 177.300 0.020 0.000 1.260 93 P CA -0.550 62.520 63.100 -0.049 0.000 0.793 93 P CB 0.623 32.260 31.700 -0.105 0.000 1.048 94 N N -0.758 117.959 118.700 0.028 0.000 2.454 94 N HA 0.099 4.839 4.740 0.000 0.000 0.254 94 N C 0.128 175.797 175.510 0.265 0.000 1.228 94 N CA 0.139 53.294 53.050 0.175 0.000 0.900 94 N CB 0.224 38.855 38.487 0.240 0.000 1.089 94 N HN 0.296 nan 8.380 nan 0.000 0.449 95 S N 1.780 117.653 115.700 0.288 0.000 2.508 95 S HA 0.389 4.859 4.470 0.000 0.000 0.284 95 S C -0.156 174.631 174.600 0.311 0.000 1.192 95 S CA -0.781 57.608 58.200 0.316 0.000 1.070 95 S CB 0.397 63.804 63.200 0.344 0.000 1.004 95 S HN 0.303 nan 8.310 nan 0.000 0.493 96 I N 4.355 125.043 120.570 0.196 0.000 2.371 96 I HA 0.269 4.440 4.170 0.000 0.000 0.290 96 I C 1.077 177.144 176.117 -0.083 0.000 1.028 96 I CA -0.306 60.993 61.300 -0.001 0.000 1.345 96 I CB 1.342 39.339 38.000 -0.005 0.000 1.407 96 I HN 0.833 nan 8.210 nan 0.000 0.501 97 A N 5.387 127.901 122.820 -0.510 0.000 1.973 97 A HA 0.672 4.992 4.320 0.000 0.000 0.210 97 A C 0.901 178.249 177.584 -0.393 0.000 1.200 97 A CA 0.762 52.287 52.037 -0.853 0.000 0.707 97 A CB 0.217 18.019 19.000 -1.996 0.000 0.862 97 A HN 0.733 nan 8.150 nan 0.000 0.461 98 A N -1.149 121.498 122.820 -0.288 0.000 2.606 98 A HA 0.698 5.018 4.320 0.000 0.000 0.293 98 A C -1.284 176.240 177.584 -0.101 0.000 1.082 98 A CA -0.312 51.654 52.037 -0.118 0.000 0.685 98 A CB 0.825 19.796 19.000 -0.048 0.000 1.284 98 A HN 0.727 nan 8.150 nan 0.000 0.408 99 I N 0.101 120.643 120.570 -0.047 0.000 2.582 99 I HA 0.597 4.767 4.170 0.000 0.000 0.292 99 I C -0.618 175.487 176.117 -0.019 0.000 1.066 99 I CA -0.227 61.051 61.300 -0.036 0.000 1.053 99 I CB 1.774 39.773 38.000 -0.002 0.000 1.241 99 I HN 0.780 nan 8.210 nan 0.000 0.421 100 E N 7.844 128.030 120.200 -0.024 0.000 2.165 100 E HA 0.486 4.836 4.350 0.000 0.000 0.266 100 E C -1.862 174.738 176.600 0.000 0.000 0.889 100 E CA -0.690 55.703 56.400 -0.012 0.000 0.756 100 E CB 1.398 31.084 29.700 -0.022 0.000 1.131 100 E HN 0.614 nan 8.360 nan 0.000 0.411 101 L N 3.057 124.287 121.223 0.012 0.000 2.307 101 L HA 0.613 4.953 4.340 0.000 0.000 0.284 101 L C 0.080 176.958 176.870 0.013 0.000 1.023 101 L CA -0.522 54.331 54.840 0.021 0.000 0.810 101 L CB 1.759 43.836 42.059 0.030 0.000 1.231 101 L HN 0.465 nan 8.230 nan 0.000 0.423 102 S N 0.000 115.708 115.700 0.013 0.000 2.498 102 S HA 0.000 4.470 4.470 0.000 0.000 0.327 102 S CA 0.000 58.205 58.200 0.008 0.000 1.107 102 S CB 0.000 63.200 63.200 0.001 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517