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 3cdf_1_A DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI SNYLNWYQQK PGKAPKLLIY DATA SEQUENCE DASNLETGVP SRFSGSGSGT DFTFTISSLQ PEDIATYHcQ QYDNLPYTFG DATA SEQUENCE QGTKLEIK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.712 174.700 0.020 0.000 1.109 0 T CA 0.000 62.109 62.100 0.015 0.000 1.349 0 T CB 0.000 68.876 68.868 0.013 0.000 0.612 1 D N 1.845 122.258 120.400 0.021 0.000 2.423 1 D HA 0.288 4.891 4.640 -0.061 0.000 0.238 1 D C 0.590 176.909 176.300 0.032 0.000 1.142 1 D CA -0.145 53.871 54.000 0.027 0.000 0.884 1 D CB 0.661 41.479 40.800 0.029 0.000 1.199 1 D HN 0.490 nan 8.370 nan 0.000 0.438 2 I N 2.445 123.038 120.570 0.037 0.000 2.533 2 I HA -0.067 4.066 4.170 -0.061 0.000 0.284 2 I C 0.681 176.820 176.117 0.037 0.000 1.109 2 I CA -0.135 61.186 61.300 0.035 0.000 1.412 2 I CB 0.308 38.327 38.000 0.032 0.000 1.396 2 I HN -0.045 nan 8.210 nan 0.000 0.543 3 Q N 7.212 127.035 119.800 0.038 0.000 2.296 3 Q HA 0.419 4.722 4.340 -0.061 0.000 0.257 3 Q C -0.589 175.437 176.000 0.045 0.000 0.942 3 Q CA -0.446 55.383 55.803 0.043 0.000 0.939 3 Q CB 1.858 30.621 28.738 0.042 0.000 1.198 3 Q HN 0.455 nan 8.270 nan 0.000 0.429 4 M N 2.142 121.770 119.600 0.047 0.000 2.129 4 M HA 0.300 4.744 4.480 -0.061 0.000 0.348 4 M C -0.292 176.048 176.300 0.066 0.000 1.116 4 M CA -0.341 54.985 55.300 0.043 0.000 1.022 4 M CB 1.034 33.645 32.600 0.017 0.000 1.599 4 M HN 0.255 nan 8.290 nan 0.000 0.449 5 T N 3.374 117.974 114.554 0.077 0.000 2.821 5 T HA 0.395 4.709 4.350 -0.061 0.000 0.307 5 T C -0.119 174.648 174.700 0.112 0.000 1.034 5 T CA -0.493 61.660 62.100 0.088 0.000 0.953 5 T CB 1.060 69.975 68.868 0.079 0.000 0.968 5 T HN 0.570 nan 8.240 nan 0.000 0.462 6 Q N 2.222 122.094 119.800 0.121 0.000 2.245 6 Q HA 0.661 4.964 4.340 -0.061 0.000 0.256 6 Q C -0.832 175.255 176.000 0.144 0.000 0.942 6 Q CA -0.516 55.383 55.803 0.160 0.000 0.896 6 Q CB 1.182 30.020 28.738 0.167 0.000 1.272 6 Q HN 0.623 nan 8.270 nan 0.000 0.442 7 S N 3.786 119.583 115.700 0.162 0.000 2.536 7 S HA 0.689 5.123 4.470 -0.061 0.000 0.271 7 S C -2.803 171.872 174.600 0.125 0.000 1.134 7 S CA -1.334 56.940 58.200 0.122 0.000 0.897 7 S CB 1.719 64.979 63.200 0.100 0.000 1.094 7 S HN 0.573 nan 8.310 nan 0.000 0.473 8 P HA 0.456 nan 4.420 nan 0.000 0.297 8 P C 0.153 177.500 177.300 0.078 0.000 1.307 8 P CA -0.466 62.680 63.100 0.077 0.000 0.773 8 P CB 0.759 32.496 31.700 0.060 0.000 1.265 9 S N -1.272 114.466 115.700 0.063 0.000 2.406 9 S HA 0.058 4.491 4.470 -0.061 0.000 0.224 9 S C 0.968 175.600 174.600 0.053 0.000 1.030 9 S CA 0.748 58.981 58.200 0.056 0.000 0.958 9 S CB -0.353 62.876 63.200 0.049 0.000 0.811 9 S HN 0.771 nan 8.310 nan 0.000 0.489 10 S N 0.484 116.216 115.700 0.053 0.000 2.547 10 S HA 0.734 5.167 4.470 -0.061 0.000 0.270 10 S C -1.434 173.197 174.600 0.051 0.000 1.150 10 S CA -1.136 57.096 58.200 0.054 0.000 0.850 10 S CB 1.768 64.995 63.200 0.045 0.000 1.118 10 S HN 0.323 nan 8.310 nan 0.000 0.461 11 L N -1.496 119.760 121.223 0.055 0.000 2.540 11 L HA 0.965 5.268 4.340 -0.061 0.000 0.256 11 L C -0.741 176.154 176.870 0.043 0.000 1.001 11 L CA -0.620 54.247 54.840 0.044 0.000 0.843 11 L CB 1.559 43.642 42.059 0.039 0.000 1.436 11 L HN 0.720 nan 8.230 nan 0.000 0.410 12 S N 0.475 116.194 115.700 0.031 0.000 2.473 12 S HA 0.990 5.424 4.470 -0.061 0.000 0.307 12 S C -0.575 174.035 174.600 0.017 0.000 1.094 12 S CA 0.346 58.562 58.200 0.027 0.000 1.070 12 S CB 1.154 64.367 63.200 0.023 0.000 1.019 12 S HN 1.401 nan 8.310 nan 0.000 0.480 13 A N 3.001 125.830 122.820 0.015 0.000 2.588 13 A HA 0.859 5.142 4.320 -0.061 0.000 0.290 13 A C -0.826 176.759 177.584 0.002 0.000 1.136 13 A CA -0.706 51.332 52.037 0.002 0.000 0.681 13 A CB 1.291 20.285 19.000 -0.009 0.000 1.282 13 A HN 0.680 nan 8.150 nan 0.000 0.421 14 S N -0.586 115.109 115.700 -0.008 0.000 2.638 14 S HA 0.557 4.990 4.470 -0.061 0.000 0.298 14 S C -0.057 174.534 174.600 -0.015 0.000 1.111 14 S CA -0.567 57.628 58.200 -0.008 0.000 1.027 14 S CB 1.570 64.764 63.200 -0.010 0.000 1.064 14 S HN 0.788 nan 8.310 nan 0.000 0.525 15 V N 2.180 122.088 119.914 -0.011 0.000 2.720 15 V HA 0.298 4.381 4.120 -0.061 0.000 0.307 15 V C 1.535 177.612 176.094 -0.030 0.000 1.071 15 V CA 1.821 64.111 62.300 -0.017 0.000 1.199 15 V CB -0.104 31.714 31.823 -0.008 0.000 0.900 15 V HN 1.312 nan 8.190 nan 0.000 0.494 16 G N 3.581 112.353 108.800 -0.046 0.000 2.241 16 G HA2 -0.192 3.732 3.960 -0.061 0.000 0.244 16 G HA3 -0.192 3.732 3.960 -0.061 0.000 0.244 16 G C 0.016 174.876 174.900 -0.067 0.000 0.998 16 G CA 0.101 45.168 45.100 -0.055 0.000 0.621 16 G HN 0.666 nan 8.290 nan 0.000 0.519 17 D N 0.349 120.711 120.400 -0.064 0.000 2.339 17 D HA 0.439 5.042 4.640 -0.061 0.000 0.245 17 D C 0.865 177.105 176.300 -0.099 0.000 1.115 17 D CA -0.275 53.684 54.000 -0.068 0.000 0.917 17 D CB 0.711 41.481 40.800 -0.051 0.000 1.192 17 D HN 0.420 nan 8.370 nan 0.000 0.428 18 R N 0.975 121.415 120.500 -0.100 0.000 2.340 18 R HA 0.357 4.661 4.340 -0.061 0.000 0.300 18 R C -1.163 175.062 176.300 -0.125 0.000 1.069 18 R CA -0.395 55.627 56.100 -0.131 0.000 0.984 18 R CB 0.460 30.690 30.300 -0.116 0.000 1.003 18 R HN 0.125 nan 8.270 nan 0.000 0.459 19 V N 4.059 123.873 119.914 -0.168 0.000 2.448 19 V HA 0.362 4.445 4.120 -0.061 0.000 0.295 19 V C -0.523 175.469 176.094 -0.170 0.000 1.025 19 V CA -0.527 61.687 62.300 -0.143 0.000 0.859 19 V CB 2.094 33.829 31.823 -0.146 0.000 0.988 19 V HN 0.873 nan 8.190 nan 0.000 0.431 20 T N 6.328 120.819 114.554 -0.105 0.000 2.840 20 T HA 0.696 5.009 4.350 -0.061 0.000 0.287 20 T C -0.531 174.153 174.700 -0.027 0.000 0.991 20 T CA -0.209 61.835 62.100 -0.094 0.000 0.964 20 T CB 1.157 69.982 68.868 -0.071 0.000 0.954 20 T HN 0.367 nan 8.240 nan 0.000 0.438 21 I N 3.007 123.570 120.570 -0.012 0.000 2.509 21 I HA 0.538 4.671 4.170 -0.061 0.000 0.293 21 I C 0.402 176.607 176.117 0.145 0.000 1.020 21 I CA -0.842 60.502 61.300 0.073 0.000 1.088 21 I CB 2.439 40.488 38.000 0.083 0.000 1.267 21 I HN 0.673 nan 8.210 nan 0.000 0.430 22 T N 1.302 116.002 114.554 0.244 0.000 2.932 22 T HA 0.629 4.943 4.350 -0.061 0.000 0.289 22 T C -0.883 174.084 174.700 0.445 0.000 1.039 22 T CA -0.791 61.507 62.100 0.330 0.000 1.024 22 T CB 1.882 70.870 68.868 0.201 0.000 1.090 22 T HN 0.688 nan 8.240 nan 0.000 0.496 23 c N 2.722 121.608 118.600 0.476 0.000 2.516 23 c HA 0.667 5.200 4.570 -0.061 0.000 0.338 23 c C -0.790 173.490 174.090 0.317 0.000 1.132 23 c CA -0.322 56.202 56.329 0.325 0.000 1.310 23 c CB 0.764 43.354 42.510 0.134 0.000 1.898 23 c HN 1.148 nan 8.230 nan 0.000 0.452 24 Q N 4.085 124.012 119.800 0.212 0.000 2.345 24 Q HA 0.793 5.096 4.340 -0.061 0.000 0.268 24 Q C -0.821 175.270 176.000 0.152 0.000 1.054 24 Q CA -0.360 55.562 55.803 0.198 0.000 0.835 24 Q CB 2.079 30.894 28.738 0.128 0.000 1.339 24 Q HN 0.958 nan 8.270 nan 0.000 0.447 25 A N 1.479 124.399 122.820 0.167 0.000 2.340 25 A HA 0.404 4.688 4.320 -0.061 0.000 0.331 25 A C 0.566 178.199 177.584 0.082 0.000 1.140 25 A CA -0.196 51.904 52.037 0.105 0.000 0.801 25 A CB 1.249 20.319 19.000 0.117 0.000 1.234 25 A HN 0.931 nan 8.150 nan 0.000 0.469 26 S N 0.516 116.252 115.700 0.059 0.000 2.547 26 S HA 0.028 4.461 4.470 -0.061 0.000 0.235 26 S C 0.551 175.177 174.600 0.044 0.000 0.980 26 S CA 0.982 59.210 58.200 0.048 0.000 0.941 26 S CB -0.556 62.668 63.200 0.040 0.000 0.763 26 S HN 0.946 nan 8.310 nan 0.000 0.532 27 Q N -0.662 119.168 119.800 0.050 0.000 2.590 27 Q HA 0.385 4.689 4.340 -0.061 0.000 0.295 27 Q C -1.927 174.108 176.000 0.059 0.000 0.973 27 Q CA -1.043 54.787 55.803 0.045 0.000 0.768 27 Q CB 0.456 29.216 28.738 0.037 0.000 1.479 27 Q HN 0.023 nan 8.270 nan 0.000 0.419 28 D N 1.766 122.196 120.400 0.050 0.000 2.382 28 D HA 0.109 4.712 4.640 -0.061 0.000 0.259 28 D C 0.410 176.753 176.300 0.072 0.000 1.224 28 D CA 0.121 54.155 54.000 0.058 0.000 0.894 28 D CB 0.605 41.425 40.800 0.033 0.000 1.127 28 D HN 0.598 nan 8.370 nan 0.000 0.487 29 I N 0.548 121.182 120.570 0.106 0.000 3.877 29 I HA 0.168 4.302 4.170 -0.061 0.000 0.332 29 I C 0.713 176.870 176.117 0.067 0.000 1.525 29 I CA -0.765 60.586 61.300 0.085 0.000 1.146 29 I CB 0.026 38.034 38.000 0.013 0.000 1.137 29 I HN 0.174 nan 8.210 nan 0.000 0.424 30 S N 3.302 119.025 115.700 0.039 0.000 3.938 30 S HA -0.312 4.121 4.470 -0.061 0.000 0.624 30 S C 0.916 175.465 174.600 -0.085 0.000 2.186 30 S CA 1.843 59.991 58.200 -0.086 0.000 4.144 30 S CB -1.022 62.039 63.200 -0.231 0.000 0.230 30 S HN 0.919 nan 8.310 nan 0.000 0.755 31 N N 1.017 119.498 118.700 -0.364 0.000 2.279 31 N HA 0.126 4.829 4.740 -0.061 0.000 0.226 31 N C -0.735 174.524 175.510 -0.419 0.000 1.126 31 N CA 0.038 52.963 53.050 -0.207 0.000 0.846 31 N CB -0.425 37.964 38.487 -0.163 0.000 1.050 31 N HN 0.568 nan 8.380 nan 0.000 0.502 32 Y N 1.118 121.188 120.300 -0.384 0.000 2.734 32 Y HA 0.359 4.872 4.550 -0.061 0.000 0.353 32 Y C -0.102 175.212 175.900 -0.977 0.000 1.244 32 Y CA -0.660 56.862 58.100 -0.964 0.000 1.950 32 Y CB -0.346 37.435 38.460 -1.132 0.000 2.028 32 Y HN 0.097 nan 8.280 nan 0.000 0.421 33 L N 2.161 123.107 121.223 -0.461 0.000 2.409 33 L HA 0.551 4.854 4.340 -0.061 0.000 0.272 33 L C -1.122 175.674 176.870 -0.122 0.000 0.980 33 L CA -0.489 54.069 54.840 -0.470 0.000 0.826 33 L CB 1.243 42.682 42.059 -1.033 0.000 1.268 33 L HN 0.192 nan 8.230 nan 0.000 0.407 34 N N 3.184 121.801 118.700 -0.138 0.000 2.466 34 N HA 0.483 5.186 4.740 -0.061 0.000 0.294 34 N C -1.754 173.501 175.510 -0.424 0.000 1.129 34 N CA -0.119 52.813 53.050 -0.196 0.000 0.931 34 N CB 1.468 39.785 38.487 -0.283 0.000 1.193 34 N HN 0.495 nan 8.380 nan 0.000 0.500 35 W N 1.268 122.468 121.300 -0.167 0.000 2.538 35 W HA 0.403 5.027 4.660 -0.060 0.000 0.322 35 W C -0.699 175.687 176.519 -0.222 0.000 1.028 35 W CA -0.592 56.668 57.345 -0.142 0.000 1.228 35 W CB 0.786 30.136 29.460 -0.183 0.000 1.356 35 W HN 0.390 nan 8.180 nan 0.000 0.452 36 Y N 1.426 121.871 120.300 0.242 0.000 2.457 36 Y HA 0.402 4.924 4.550 -0.046 0.000 0.333 36 Y C 0.253 176.210 175.900 0.095 0.000 1.119 36 Y CA -1.130 57.072 58.100 0.170 0.000 1.143 36 Y CB 1.674 40.244 38.460 0.183 0.000 1.230 36 Y HN 0.268 nan 8.280 nan 0.000 0.469 37 Q N 3.023 122.906 119.800 0.138 0.000 2.331 37 Q HA 0.280 4.583 4.340 -0.061 0.000 0.267 37 Q C -1.432 174.500 176.000 -0.114 0.000 1.006 37 Q CA -0.866 54.807 55.803 -0.216 0.000 0.818 37 Q CB 1.687 30.326 28.738 -0.164 0.000 1.276 37 Q HN 0.655 nan 8.270 nan 0.000 0.450 38 Q N 3.726 123.416 119.800 -0.183 0.000 2.356 38 Q HA 0.422 4.725 4.340 -0.061 0.000 0.270 38 Q C -1.706 174.240 176.000 -0.090 0.000 1.058 38 Q CA -0.397 55.360 55.803 -0.078 0.000 0.802 38 Q CB 1.792 30.523 28.738 -0.012 0.000 1.303 38 Q HN 0.673 nan 8.270 nan 0.000 0.444 39 K N 3.566 123.936 120.400 -0.049 0.000 2.318 39 K HA 0.542 4.825 4.320 -0.061 0.000 0.249 39 K C -2.589 174.000 176.600 -0.018 0.000 0.942 39 K CA -2.062 54.209 56.287 -0.028 0.000 0.808 39 K CB 1.752 34.244 32.500 -0.013 0.000 1.189 39 K HN 0.378 nan 8.250 nan 0.000 0.428 40 P HA -0.073 nan 4.420 nan 0.000 0.262 40 P C 0.552 177.846 177.300 -0.011 0.000 1.182 40 P CA 1.091 64.185 63.100 -0.010 0.000 0.761 40 P CB 0.387 32.085 31.700 -0.003 0.000 0.795 41 G N 1.982 110.772 108.800 -0.016 0.000 2.184 41 G HA2 -0.266 3.657 3.960 -0.061 0.000 0.264 41 G HA3 -0.266 3.657 3.960 -0.061 0.000 0.264 41 G C -0.011 174.879 174.900 -0.017 0.000 0.975 41 G CA 0.077 45.167 45.100 -0.016 0.000 0.642 41 G HN 0.544 nan 8.290 nan 0.000 0.536 42 K N 0.019 120.408 120.400 -0.018 0.000 2.281 42 K HA 0.762 5.045 4.320 -0.061 0.000 0.242 42 K C 0.381 176.968 176.600 -0.023 0.000 0.971 42 K CA -0.384 55.894 56.287 -0.015 0.000 0.834 42 K CB 1.940 34.435 32.500 -0.008 0.000 1.181 42 K HN 0.549 nan 8.250 nan 0.000 0.435 43 A N 2.860 125.670 122.820 -0.017 0.000 2.524 43 A HA 0.200 4.483 4.320 -0.061 0.000 0.250 43 A C -2.167 175.413 177.584 -0.007 0.000 1.078 43 A CA -0.840 51.185 52.037 -0.019 0.000 0.761 43 A CB -0.773 18.224 19.000 -0.006 0.000 1.012 43 A HN 0.351 nan 8.150 nan 0.000 0.500 44 P HA 0.129 nan 4.420 nan 0.000 0.265 44 P C -0.442 176.940 177.300 0.136 0.000 1.187 44 P CA 0.270 63.382 63.100 0.021 0.000 0.766 44 P CB 0.405 32.047 31.700 -0.095 0.000 0.820 45 K N 3.127 123.642 120.400 0.192 0.000 2.376 45 K HA 0.366 4.650 4.320 -0.061 0.000 0.257 45 K C -0.994 175.715 176.600 0.182 0.000 0.939 45 K CA -1.003 55.385 56.287 0.167 0.000 0.809 45 K CB 0.819 33.358 32.500 0.065 0.000 1.121 45 K HN 0.194 nan 8.250 nan 0.000 0.425 46 L N 6.079 127.351 121.223 0.081 0.000 2.477 46 L HA 0.098 4.401 4.340 -0.061 0.000 0.272 46 L C 0.209 177.033 176.870 -0.077 0.000 1.157 46 L CA 0.598 55.310 54.840 -0.213 0.000 0.889 46 L CB 0.346 42.241 42.059 -0.274 0.000 1.158 46 L HN 0.864 nan 8.230 nan 0.000 0.473 47 L N 5.272 126.468 121.223 -0.045 0.000 2.445 47 L HA 0.311 4.614 4.340 -0.061 0.000 0.207 47 L C 0.260 177.199 176.870 0.114 0.000 1.053 47 L CA 0.246 55.092 54.840 0.010 0.000 0.841 47 L CB 0.137 42.175 42.059 -0.036 0.000 1.074 47 L HN 0.442 nan 8.230 nan 0.000 0.479 48 I N -0.400 120.282 120.570 0.188 0.000 2.582 48 I HA 0.286 4.420 4.170 -0.061 0.000 0.292 48 I C -1.193 175.072 176.117 0.246 0.000 1.066 48 I CA -0.880 60.570 61.300 0.249 0.000 1.053 48 I CB 2.257 40.490 38.000 0.388 0.000 1.241 48 I HN -0.053 nan 8.210 nan 0.000 0.421 49 Y N 1.837 122.190 120.300 0.088 0.000 2.634 49 Y HA 0.545 5.058 4.550 -0.061 0.000 0.340 49 Y C -0.225 175.764 175.900 0.148 0.000 1.058 49 Y CA -1.590 56.556 58.100 0.076 0.000 1.081 49 Y CB 0.701 39.151 38.460 -0.017 0.000 1.295 49 Y HN 0.545 nan 8.280 nan 0.000 0.487 50 D N 1.078 121.658 120.400 0.301 0.000 2.701 50 D HA -0.235 4.368 4.640 -0.061 0.000 0.235 50 D C 1.193 177.490 176.300 -0.005 0.000 1.155 50 D CA 1.841 55.914 54.000 0.122 0.000 0.649 50 D CB -1.229 39.615 40.800 0.074 0.000 1.050 50 D HN 1.515 nan 8.370 nan 0.000 0.425 51 A N -1.411 121.445 122.820 0.059 0.000 3.925 51 A HA -0.389 3.894 4.320 -0.061 0.000 0.247 51 A C 1.767 179.471 177.584 0.201 0.000 0.630 51 A CA 3.161 55.303 52.037 0.176 0.000 1.174 51 A CB -1.753 17.408 19.000 0.269 0.000 1.222 51 A HN 1.313 nan 8.150 nan 0.000 0.676 52 S N -1.659 114.065 115.700 0.040 0.000 2.817 52 S HA 0.322 4.755 4.470 -0.061 0.000 0.262 52 S C -0.152 174.391 174.600 -0.095 0.000 1.051 52 S CA 0.339 58.546 58.200 0.011 0.000 1.185 52 S CB -0.440 62.763 63.200 0.005 0.000 1.152 52 S HN 0.686 nan 8.310 nan 0.000 0.653 53 N N 1.327 119.856 118.700 -0.284 0.000 2.456 53 N HA 0.566 5.270 4.740 -0.061 0.000 0.288 53 N C -1.601 173.726 175.510 -0.305 0.000 1.059 53 N CA -0.665 52.114 53.050 -0.453 0.000 0.946 53 N CB 1.015 38.836 38.487 -1.109 0.000 1.150 53 N HN 0.066 nan 8.380 nan 0.000 0.479 54 L N 2.081 123.262 121.223 -0.069 0.000 2.334 54 L HA 0.260 4.564 4.340 -0.061 0.000 0.277 54 L C 0.825 177.813 176.870 0.198 0.000 1.075 54 L CA -0.125 54.759 54.840 0.074 0.000 0.804 54 L CB 0.825 42.928 42.059 0.073 0.000 1.174 54 L HN 0.447 nan 8.230 nan 0.000 0.438 55 E N 0.562 120.887 120.200 0.208 0.000 2.351 55 E HA 0.220 4.533 4.350 -0.061 0.000 0.255 55 E C -0.499 176.159 176.600 0.097 0.000 1.188 55 E CA -0.327 56.179 56.400 0.176 0.000 0.940 55 E CB 0.713 30.475 29.700 0.103 0.000 1.094 55 E HN 0.497 nan 8.360 nan 0.000 0.474 56 T N 0.548 115.141 114.554 0.065 0.000 2.867 56 T HA 0.272 4.585 4.350 -0.061 0.000 0.297 56 T C 1.029 175.755 174.700 0.043 0.000 0.989 56 T CA 0.913 63.042 62.100 0.049 0.000 1.159 56 T CB 0.159 69.046 68.868 0.032 0.000 0.928 56 T HN 0.667 nan 8.240 nan 0.000 0.538 57 G N 2.355 111.184 108.800 0.048 0.000 2.179 57 G HA2 -0.256 3.668 3.960 -0.061 0.000 0.260 57 G HA3 -0.256 3.668 3.960 -0.061 0.000 0.260 57 G C 0.257 175.194 174.900 0.061 0.000 0.977 57 G CA -0.080 45.049 45.100 0.049 0.000 0.641 57 G HN 0.780 nan 8.290 nan 0.000 0.533 58 V N 3.149 123.099 119.914 0.060 0.000 2.470 58 V HA 0.368 4.451 4.120 -0.061 0.000 0.276 58 V C -0.970 175.212 176.094 0.146 0.000 1.040 58 V CA -0.943 61.395 62.300 0.064 0.000 1.008 58 V CB 0.928 32.761 31.823 0.017 0.000 0.990 58 V HN 0.235 nan 8.190 nan 0.000 0.477 59 P HA 0.137 nan 4.420 nan 0.000 0.272 59 P C 0.854 178.280 177.300 0.209 0.000 1.223 59 P CA -0.277 62.955 63.100 0.220 0.000 0.784 59 P CB 0.566 32.403 31.700 0.229 0.000 0.923 60 S N 1.699 117.453 115.700 0.091 0.000 2.507 60 S HA -0.179 4.254 4.470 -0.061 0.000 0.235 60 S C 1.460 176.047 174.600 -0.020 0.000 0.988 60 S CA 0.460 58.685 58.200 0.041 0.000 0.944 60 S CB -0.768 62.438 63.200 0.009 0.000 0.762 60 S HN 0.580 nan 8.310 nan 0.000 0.526 61 R N -0.088 120.366 120.500 -0.076 0.000 2.235 61 R HA 0.135 4.438 4.340 -0.061 0.000 0.213 61 R C -0.402 175.653 176.300 -0.408 0.000 1.059 61 R CA 0.326 56.271 56.100 -0.258 0.000 0.997 61 R CB -0.571 29.515 30.300 -0.357 0.000 0.884 61 R HN 0.409 nan 8.270 nan 0.000 0.462 62 F N 2.019 121.874 119.950 -0.158 0.000 2.394 62 F HA 0.303 4.794 4.527 -0.059 0.000 0.340 62 F C 0.583 176.234 175.800 -0.248 0.000 1.105 62 F CA -0.286 57.551 58.000 -0.272 0.000 1.124 62 F CB 1.594 40.509 39.000 -0.141 0.000 1.145 62 F HN 0.086 nan 8.300 nan 0.000 0.505 63 S N 1.213 116.790 115.700 -0.204 0.000 2.607 63 S HA 0.941 5.375 4.470 -0.061 0.000 0.273 63 S C -0.754 173.732 174.600 -0.189 0.000 1.148 63 S CA -0.805 57.311 58.200 -0.141 0.000 0.833 63 S CB 1.804 64.926 63.200 -0.131 0.000 1.130 63 S HN 0.954 nan 8.310 nan 0.000 0.470 64 G N 0.148 108.929 108.800 -0.032 0.000 2.620 64 G HA2 0.734 4.657 3.960 -0.061 0.000 0.301 64 G HA3 0.734 4.657 3.960 -0.061 0.000 0.301 64 G C -0.823 174.142 174.900 0.108 0.000 1.347 64 G CA -0.366 44.779 45.100 0.076 0.000 0.971 64 G HN 1.598 nan 8.290 nan 0.000 0.488 65 S N -0.651 115.152 115.700 0.172 0.000 2.638 65 S HA 0.966 5.399 4.470 -0.061 0.000 0.274 65 S C -0.145 174.575 174.600 0.200 0.000 1.157 65 S CA -0.046 58.234 58.200 0.134 0.000 0.826 65 S CB 1.822 65.046 63.200 0.040 0.000 1.139 65 S HN 2.659 nan 8.310 nan 0.000 0.474 66 G N -0.199 108.635 108.800 0.057 0.000 2.428 66 G HA2 0.413 4.336 3.960 -0.061 0.000 0.681 66 G HA3 0.413 4.336 3.960 -0.061 0.000 0.681 66 G C -0.770 173.984 174.900 -0.244 0.000 1.340 66 G CA -0.180 44.802 45.100 -0.196 0.000 0.915 66 G HN 1.612 nan 8.290 nan 0.000 0.645 67 S N -0.598 114.787 115.700 -0.524 0.000 2.550 67 S HA 0.923 5.356 4.470 -0.061 0.000 0.270 67 S C 0.966 175.335 174.600 -0.385 0.000 1.145 67 S CA 1.404 59.437 58.200 -0.278 0.000 0.852 67 S CB 1.177 64.305 63.200 -0.121 0.000 1.119 67 S HN 2.937 nan 8.310 nan 0.000 0.465 68 G N 2.418 111.168 108.800 -0.083 0.000 3.031 68 G HA2 -0.330 3.593 3.960 -0.061 0.000 0.289 68 G HA3 -0.330 3.593 3.960 -0.061 0.000 0.289 68 G C 0.968 175.886 174.900 0.030 0.000 1.393 68 G CA 1.409 46.485 45.100 -0.040 0.000 1.010 68 G HN 1.837 nan 8.290 nan 0.000 0.579 69 T N -1.911 112.585 114.554 -0.097 0.000 2.969 69 T HA 0.464 4.778 4.350 -0.061 0.000 0.250 69 T C 0.275 174.972 174.700 -0.005 0.000 1.021 69 T CA 1.245 63.370 62.100 0.042 0.000 1.003 69 T CB 0.612 69.496 68.868 0.027 0.000 1.040 69 T HN 0.506 nan 8.240 nan 0.000 0.492 70 D N 0.398 120.574 120.400 -0.372 0.000 2.502 70 D HA 0.638 5.241 4.640 -0.061 0.000 0.249 70 D C -1.426 174.528 176.300 -0.577 0.000 1.092 70 D CA -0.376 53.474 54.000 -0.250 0.000 0.839 70 D CB 1.419 42.141 40.800 -0.130 0.000 1.264 70 D HN 0.228 nan 8.370 nan 0.000 0.511 71 F N 0.372 120.407 119.950 0.143 0.000 2.599 71 F HA 0.613 5.105 4.527 -0.058 0.000 0.311 71 F C 0.043 176.044 175.800 0.335 0.000 1.076 71 F CA -0.752 57.392 58.000 0.240 0.000 0.937 71 F CB 2.511 41.680 39.000 0.282 0.000 1.282 71 F HN 0.028 nan 8.300 nan 0.000 0.460 72 T N 2.074 116.907 114.554 0.466 0.000 2.886 72 T HA 0.449 4.762 4.350 -0.061 0.000 0.292 72 T C -1.757 172.979 174.700 0.061 0.000 1.012 72 T CA -0.518 61.730 62.100 0.247 0.000 0.982 72 T CB 1.459 70.381 68.868 0.090 0.000 1.018 72 T HN 0.405 nan 8.240 nan 0.000 0.451 73 F N 2.509 122.139 119.950 -0.534 0.000 2.458 73 F HA 0.668 5.161 4.527 -0.056 0.000 0.336 73 F C -0.437 175.065 175.800 -0.498 0.000 1.114 73 F CA -0.222 57.231 58.000 -0.910 0.000 0.987 73 F CB 1.481 39.264 39.000 -2.028 0.000 1.130 73 F HN 0.465 nan 8.300 nan 0.000 0.458 74 T N 7.301 121.312 114.554 -0.906 0.000 2.886 74 T HA 0.549 4.862 4.350 -0.061 0.000 0.292 74 T C -0.561 173.640 174.700 -0.832 0.000 1.012 74 T CA -0.501 61.203 62.100 -0.661 0.000 0.982 74 T CB 1.446 70.090 68.868 -0.373 0.000 1.018 74 T HN 0.420 nan 8.240 nan 0.000 0.451 75 I N 2.737 122.907 120.570 -0.668 0.000 2.330 75 I HA 0.221 4.354 4.170 -0.061 0.000 0.289 75 I C 1.561 177.416 176.117 -0.438 0.000 1.001 75 I CA -0.633 60.266 61.300 -0.669 0.000 1.193 75 I CB 1.710 39.326 38.000 -0.641 0.000 1.345 75 I HN 0.793 nan 8.210 nan 0.000 0.461 76 S N 2.963 118.428 115.700 -0.393 0.000 2.406 76 S HA -0.060 4.374 4.470 -0.061 0.000 0.228 76 S C 0.916 175.389 174.600 -0.212 0.000 1.020 76 S CA 0.424 58.469 58.200 -0.258 0.000 0.965 76 S CB 0.091 63.164 63.200 -0.211 0.000 0.798 76 S HN 0.614 nan 8.310 nan 0.000 0.488 77 S N 0.695 116.252 115.700 -0.239 0.000 2.571 77 S HA 0.447 4.880 4.470 -0.061 0.000 0.238 77 S C -0.901 173.590 174.600 -0.182 0.000 1.153 77 S CA -0.844 57.253 58.200 -0.172 0.000 1.141 77 S CB 0.404 63.525 63.200 -0.132 0.000 1.133 77 S HN 0.416 nan 8.310 nan 0.000 0.464 78 L N 4.841 125.972 121.223 -0.153 0.000 2.559 78 L HA 0.326 4.629 4.340 -0.061 0.000 0.274 78 L C -0.036 176.793 176.870 -0.069 0.000 1.205 78 L CA 1.338 56.107 54.840 -0.119 0.000 0.907 78 L CB 0.356 42.372 42.059 -0.072 0.000 1.153 78 L HN 0.636 nan 8.230 nan 0.000 0.490 79 Q N 5.937 125.711 119.800 -0.043 0.000 2.297 79 Q HA 0.415 4.718 4.340 -0.061 0.000 0.268 79 Q C -1.845 174.181 176.000 0.044 0.000 1.045 79 Q CA -2.034 53.770 55.803 0.002 0.000 0.861 79 Q CB 0.903 29.648 28.738 0.011 0.000 1.344 79 Q HN 0.363 nan 8.270 nan 0.000 0.452 80 P HA -0.199 nan 4.420 nan 0.000 0.216 80 P C 0.885 178.234 177.300 0.081 0.000 1.150 80 P CA 1.441 64.574 63.100 0.055 0.000 0.843 80 P CB 0.321 32.046 31.700 0.041 0.000 0.787 81 E N -0.685 119.571 120.200 0.092 0.000 2.515 81 E HA -0.153 4.161 4.350 -0.061 0.000 0.201 81 E C 0.402 177.107 176.600 0.175 0.000 1.071 81 E CA 0.981 57.450 56.400 0.114 0.000 0.880 81 E CB -0.811 28.954 29.700 0.110 0.000 0.828 81 E HN 0.295 nan 8.360 nan 0.000 0.540 82 D N 0.784 121.308 120.400 0.207 0.000 2.349 82 D HA 0.070 4.673 4.640 -0.061 0.000 0.215 82 D C 0.439 176.941 176.300 0.338 0.000 1.016 82 D CA -0.038 54.169 54.000 0.344 0.000 0.870 82 D CB 0.242 41.224 40.800 0.304 0.000 0.917 82 D HN 0.157 nan 8.370 nan 0.000 0.524 83 I N 1.774 122.467 120.570 0.204 0.000 2.587 83 I HA 0.308 4.442 4.170 -0.061 0.000 0.284 83 I C 0.734 176.928 176.117 0.128 0.000 1.134 83 I CA -0.164 61.239 61.300 0.170 0.000 1.410 83 I CB -0.602 37.461 38.000 0.106 0.000 1.392 83 I HN -0.111 nan 8.210 nan 0.000 0.545 84 A N 5.150 128.045 122.820 0.126 0.000 2.490 84 A HA 0.633 4.916 4.320 -0.061 0.000 0.292 84 A C -0.623 176.923 177.584 -0.063 0.000 1.047 84 A CA -0.644 51.364 52.037 -0.048 0.000 0.632 84 A CB 0.763 19.601 19.000 -0.269 0.000 1.323 84 A HN 0.450 nan 8.150 nan 0.000 0.448 85 T N 1.138 115.590 114.554 -0.170 0.000 2.795 85 T HA 0.633 4.946 4.350 -0.061 0.000 0.282 85 T C -1.309 173.200 174.700 -0.318 0.000 0.980 85 T CA 0.315 62.339 62.100 -0.127 0.000 1.012 85 T CB 0.257 69.089 68.868 -0.060 0.000 0.936 85 T HN 0.353 nan 8.240 nan 0.000 0.457 86 Y N 1.557 121.820 120.300 -0.062 0.000 2.409 86 Y HA 0.520 5.036 4.550 -0.057 0.000 0.339 86 Y C 0.401 176.230 175.900 -0.119 0.000 1.033 86 Y CA -0.836 57.250 58.100 -0.023 0.000 1.094 86 Y CB 1.297 39.709 38.460 -0.080 0.000 1.210 86 Y HN 0.694 nan 8.280 nan 0.000 0.456 87 H N 0.352 119.622 119.070 0.334 0.000 2.679 87 H HA 0.525 5.050 4.556 -0.051 0.000 0.360 87 H C -0.754 174.733 175.328 0.263 0.000 1.105 87 H CA -1.113 55.121 56.048 0.310 0.000 1.196 87 H CB 1.137 31.078 29.762 0.298 0.000 1.636 87 H HN 0.885 nan 8.280 nan 0.000 0.531 88 c N 2.230 120.860 118.600 0.050 0.000 2.398 88 c HA 0.687 5.220 4.570 -0.061 0.000 0.364 88 c C -0.170 173.766 174.090 -0.256 0.000 1.219 88 c CA -0.567 55.430 56.329 -0.553 0.000 2.312 88 c CB 0.651 42.435 42.510 -1.210 0.000 2.428 88 c HN 0.869 nan 8.230 nan 0.000 0.564 89 Q N 1.597 121.146 119.800 -0.419 0.000 2.289 89 Q HA 0.439 4.742 4.340 -0.061 0.000 0.270 89 Q C -1.295 174.480 176.000 -0.374 0.000 1.038 89 Q CA -0.133 55.359 55.803 -0.519 0.000 0.812 89 Q CB 1.982 30.228 28.738 -0.820 0.000 1.300 89 Q HN 0.947 nan 8.270 nan 0.000 0.427 90 Q N 2.091 121.701 119.800 -0.318 0.000 2.235 90 Q HA 0.331 4.634 4.340 -0.061 0.000 0.250 90 Q C -1.029 174.824 176.000 -0.245 0.000 0.909 90 Q CA -0.194 55.439 55.803 -0.284 0.000 0.910 90 Q CB 0.586 29.191 28.738 -0.221 0.000 1.223 90 Q HN 0.666 nan 8.270 nan 0.000 0.432 91 Y N -0.752 119.232 120.300 -0.527 0.000 2.666 91 Y HA 0.452 4.965 4.550 -0.061 0.000 0.264 91 Y C -0.205 175.125 175.900 -0.949 0.000 1.054 91 Y CA -1.061 56.282 58.100 -1.262 0.000 1.121 91 Y CB -0.008 37.662 38.460 -1.316 0.000 1.190 91 Y HN 0.735 nan 8.280 nan 0.000 0.587 92 D N 1.252 121.350 120.400 -0.503 0.000 2.144 92 D HA -0.015 4.588 4.640 -0.061 0.000 0.207 92 D C -0.317 175.958 176.300 -0.042 0.000 0.970 92 D CA 1.397 55.224 54.000 -0.288 0.000 0.853 92 D CB 0.330 41.108 40.800 -0.036 0.000 1.007 92 D HN 0.288 nan 8.370 nan 0.000 0.469 93 N N -0.075 118.700 118.700 0.124 0.000 2.352 93 N HA 0.303 5.007 4.740 -0.061 0.000 0.291 93 N C -1.079 174.590 175.510 0.265 0.000 1.040 93 N CA -0.482 52.675 53.050 0.179 0.000 0.864 93 N CB 2.004 40.539 38.487 0.081 0.000 1.440 93 N HN 0.030 nan 8.380 nan 0.000 0.483 94 L N 2.937 124.221 121.223 0.102 0.000 2.456 94 L HA 0.266 4.570 4.340 -0.061 0.000 0.272 94 L C -1.593 175.251 176.870 -0.043 0.000 1.189 94 L CA -1.179 53.572 54.840 -0.148 0.000 0.846 94 L CB 0.144 42.021 42.059 -0.303 0.000 1.111 94 L HN 0.303 nan 8.230 nan 0.000 0.475 95 P HA -0.001 nan 4.420 nan 0.000 0.275 95 P C -1.179 176.170 177.300 0.082 0.000 1.227 95 P CA -0.302 62.763 63.100 -0.060 0.000 0.781 95 P CB 0.403 32.093 31.700 -0.017 0.000 0.906 96 Y N 1.556 121.847 120.300 -0.015 0.000 2.573 96 Y HA 0.087 4.599 4.550 -0.062 0.000 0.346 96 Y C 1.446 177.272 175.900 -0.123 0.000 1.198 96 Y CA -0.556 57.508 58.100 -0.061 0.000 1.627 96 Y CB -1.476 36.955 38.460 -0.049 0.000 1.457 96 Y HN 0.266 nan 8.280 nan 0.000 0.483 97 T N -0.642 113.949 114.554 0.063 0.000 2.899 97 T HA 0.536 4.849 4.350 -0.061 0.000 0.295 97 T C -0.261 174.393 174.700 -0.076 0.000 1.033 97 T CA -0.522 61.615 62.100 0.062 0.000 1.084 97 T CB 0.915 69.826 68.868 0.072 0.000 0.979 97 T HN 0.183 nan 8.240 nan 0.000 0.532 98 F N 0.033 119.981 119.950 -0.003 0.000 2.470 98 F HA 0.606 5.109 4.527 -0.040 0.000 0.329 98 F C 1.372 177.184 175.800 0.019 0.000 1.072 98 F CA -0.786 57.207 58.000 -0.011 0.000 0.989 98 F CB 1.261 40.223 39.000 -0.063 0.000 1.193 98 F HN 0.931 nan 8.300 nan 0.000 0.481 99 G N 0.573 109.511 108.800 0.230 0.000 2.667 99 G HA2 0.190 4.113 3.960 -0.061 0.000 0.250 99 G HA3 0.190 4.113 3.960 -0.061 0.000 0.250 99 G C 0.131 175.207 174.900 0.293 0.000 1.212 99 G CA -0.391 44.829 45.100 0.200 0.000 0.874 99 G HN 0.720 nan 8.290 nan 0.000 0.561 100 Q N -0.382 119.539 119.800 0.202 0.000 2.435 100 Q HA 0.328 4.631 4.340 -0.061 0.000 0.207 100 Q C 1.273 177.378 176.000 0.175 0.000 0.956 100 Q CA 0.945 56.859 55.803 0.185 0.000 0.917 100 Q CB 0.142 28.949 28.738 0.114 0.000 0.997 100 Q HN 1.207 nan 8.270 nan 0.000 0.497 101 G N -0.654 108.188 108.800 0.070 0.000 2.663 101 G HA2 -0.113 3.810 3.960 -0.061 0.000 0.686 101 G HA3 -0.113 3.810 3.960 -0.061 0.000 0.686 101 G C -0.682 174.157 174.900 -0.101 0.000 1.246 101 G CA -0.603 44.278 45.100 -0.366 0.000 0.795 101 G HN -0.008 nan 8.290 nan 0.000 0.627 102 T N 1.400 115.911 114.554 -0.072 0.000 2.890 102 T HA 0.514 4.827 4.350 -0.061 0.000 0.295 102 T C 0.091 174.846 174.700 0.091 0.000 0.993 102 T CA -0.596 61.541 62.100 0.061 0.000 0.979 102 T CB 1.589 70.540 68.868 0.138 0.000 0.967 102 T HN 0.727 nan 8.240 nan 0.000 0.441 103 K N 4.325 124.768 120.400 0.071 0.000 2.262 103 K HA 0.484 4.767 4.320 -0.061 0.000 0.282 103 K C -0.713 175.958 176.600 0.118 0.000 1.066 103 K CA -0.649 55.688 56.287 0.084 0.000 0.901 103 K CB 0.608 33.138 32.500 0.050 0.000 1.089 103 K HN 0.529 nan 8.250 nan 0.000 0.476 104 L N 4.469 125.798 121.223 0.176 0.000 2.272 104 L HA 0.382 4.686 4.340 -0.061 0.000 0.289 104 L C -0.927 176.019 176.870 0.125 0.000 1.032 104 L CA -0.304 54.636 54.840 0.167 0.000 0.810 104 L CB 1.046 43.262 42.059 0.262 0.000 1.205 104 L HN 0.799 nan 8.230 nan 0.000 0.422 105 E N 4.521 124.772 120.200 0.084 0.000 2.312 105 E HA 0.428 4.741 4.350 -0.061 0.000 0.267 105 E C -0.972 175.658 176.600 0.051 0.000 0.894 105 E CA -1.027 55.411 56.400 0.064 0.000 0.773 105 E CB 2.755 32.485 29.700 0.049 0.000 1.241 105 E HN 0.450 nan 8.360 nan 0.000 0.432 106 I N 2.638 123.234 120.570 0.043 0.000 2.496 106 I HA 0.046 4.179 4.170 -0.061 0.000 0.285 106 I C 0.953 177.084 176.117 0.024 0.000 1.080 106 I CA 0.106 61.425 61.300 0.031 0.000 1.404 106 I CB 0.409 38.426 38.000 0.029 0.000 1.403 106 I HN 0.529 nan 8.210 nan 0.000 0.539 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 107 K CA 0.000 56.295 56.287 0.013 0.000 0.838 107 K CB 0.000 32.505 32.500 0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543