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 1b0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 I N 2.281 122.876 120.570 0.042 0.000 2.325 2 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 2 I C -0.125 176.017 176.117 0.043 0.000 1.019 2 I CA -0.372 60.953 61.300 0.040 0.000 1.302 2 I CB 1.391 39.414 38.000 0.037 0.000 1.401 2 I HN -0.008 nan 8.210 nan 0.000 0.485 3 Q N 6.221 126.047 119.800 0.042 0.000 2.256 3 Q HA 0.460 4.800 4.340 -0.000 0.000 0.254 3 Q C -0.905 175.124 176.000 0.049 0.000 0.916 3 Q CA -0.184 55.648 55.803 0.048 0.000 0.932 3 Q CB 1.237 30.003 28.738 0.046 0.000 1.207 3 Q HN 0.396 nan 8.270 nan 0.000 0.426 4 M N 2.315 121.948 119.600 0.055 0.000 2.227 4 M HA 0.389 4.869 4.480 -0.000 0.000 0.335 4 M C -0.841 175.503 176.300 0.073 0.000 1.053 4 M CA -0.358 54.973 55.300 0.052 0.000 0.973 4 M CB 1.443 34.058 32.600 0.025 0.000 1.623 4 M HN 0.453 nan 8.290 nan 0.000 0.434 5 T N 3.222 117.822 114.554 0.078 0.000 2.772 5 T HA 0.454 4.803 4.350 -0.000 0.000 0.288 5 T C -0.278 174.486 174.700 0.107 0.000 0.994 5 T CA -0.485 61.667 62.100 0.087 0.000 0.951 5 T CB 1.492 70.407 68.868 0.077 0.000 0.933 5 T HN 0.581 nan 8.240 nan 0.000 0.447 6 Q N 2.034 121.905 119.800 0.118 0.000 2.306 6 Q HA 0.711 5.051 4.340 -0.000 0.000 0.265 6 Q C -1.097 174.982 176.000 0.133 0.000 1.022 6 Q CA -0.622 55.271 55.803 0.150 0.000 0.853 6 Q CB 1.590 30.427 28.738 0.165 0.000 1.327 6 Q HN 0.635 nan 8.270 nan 0.000 0.449 7 S N 3.030 118.818 115.700 0.146 0.000 2.533 7 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 7 S C -2.794 171.870 174.600 0.108 0.000 1.143 7 S CA -1.197 57.068 58.200 0.109 0.000 0.891 7 S CB 1.655 64.910 63.200 0.092 0.000 1.105 7 S HN 0.503 nan 8.310 nan 0.000 0.468 8 P HA 0.470 nan 4.420 nan 0.000 0.297 8 P C 0.135 177.472 177.300 0.061 0.000 1.307 8 P CA -0.517 62.621 63.100 0.063 0.000 0.773 8 P CB 0.565 32.295 31.700 0.049 0.000 1.265 9 S N -1.625 114.104 115.700 0.049 0.000 2.425 9 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 9 S C 0.644 175.262 174.600 0.031 0.000 1.024 9 S CA 0.588 58.811 58.200 0.039 0.000 0.951 9 S CB -0.410 62.812 63.200 0.037 0.000 0.796 9 S HN 0.676 nan 8.310 nan 0.000 0.498 10 S N 1.008 116.730 115.700 0.036 0.000 2.552 10 S HA 0.717 5.187 4.470 -0.000 0.000 0.272 10 S C -1.366 173.257 174.600 0.039 0.000 1.150 10 S CA -1.125 57.097 58.200 0.038 0.000 0.849 10 S CB 1.768 64.987 63.200 0.032 0.000 1.113 10 S HN 0.353 nan 8.310 nan 0.000 0.458 11 L N -1.118 120.131 121.223 0.044 0.000 2.506 11 L HA 0.879 5.219 4.340 -0.000 0.000 0.257 11 L C -1.611 175.282 176.870 0.038 0.000 0.964 11 L CA -0.611 54.251 54.840 0.037 0.000 0.836 11 L CB 1.479 43.558 42.059 0.033 0.000 1.384 11 L HN 0.733 nan 8.230 nan 0.000 0.410 12 S N 1.269 116.986 115.700 0.029 0.000 2.519 12 S HA 0.954 5.424 4.470 -0.000 0.000 0.309 12 S C -0.081 174.531 174.600 0.020 0.000 1.100 12 S CA -0.147 58.070 58.200 0.028 0.000 1.059 12 S CB 1.752 64.967 63.200 0.025 0.000 1.008 12 S HN 1.093 nan 8.310 nan 0.000 0.478 13 A N 2.316 125.148 122.820 0.019 0.000 2.486 13 A HA 0.944 5.263 4.320 -0.000 0.000 0.277 13 A C -0.476 177.113 177.584 0.008 0.000 1.282 13 A CA -0.724 51.318 52.037 0.009 0.000 0.784 13 A CB 0.997 19.997 19.000 0.001 0.000 1.350 13 A HN 0.612 nan 8.150 nan 0.000 0.454 14 S N -0.678 115.022 115.700 -0.000 0.000 2.638 14 S HA 0.561 5.031 4.470 -0.000 0.000 0.298 14 S C 0.059 174.655 174.600 -0.006 0.000 1.111 14 S CA -0.106 58.094 58.200 -0.001 0.000 1.027 14 S CB 1.560 64.757 63.200 -0.005 0.000 1.064 14 S HN 1.700 nan 8.310 nan 0.000 0.525 15 V N 0.873 120.784 119.914 -0.004 0.000 2.673 15 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 15 V C 1.074 177.155 176.094 -0.023 0.000 1.046 15 V CA 1.009 63.303 62.300 -0.010 0.000 1.126 15 V CB -0.098 31.722 31.823 -0.005 0.000 0.934 15 V HN 1.373 nan 8.190 nan 0.000 0.487 16 G N 3.261 112.039 108.800 -0.037 0.000 2.279 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 16 G C 0.059 174.927 174.900 -0.053 0.000 1.015 16 G CA 0.214 45.287 45.100 -0.046 0.000 0.621 16 G HN 0.911 nan 8.290 nan 0.000 0.506 17 D N 0.638 121.011 120.400 -0.045 0.000 2.361 17 D HA 0.413 5.053 4.640 -0.000 0.000 0.239 17 D C 0.886 177.145 176.300 -0.067 0.000 1.200 17 D CA 0.001 53.973 54.000 -0.047 0.000 0.915 17 D CB 0.591 41.371 40.800 -0.032 0.000 1.170 17 D HN 0.480 nan 8.370 nan 0.000 0.444 18 R N 0.403 120.861 120.500 -0.070 0.000 2.404 18 R HA 0.480 4.819 4.340 -0.000 0.000 0.291 18 R C -1.303 174.947 176.300 -0.083 0.000 1.025 18 R CA -0.590 55.454 56.100 -0.093 0.000 0.991 18 R CB 0.770 31.017 30.300 -0.089 0.000 1.053 18 R HN 0.140 nan 8.270 nan 0.000 0.479 19 V N 3.116 122.964 119.914 -0.109 0.000 2.588 19 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 19 V C -0.638 175.391 176.094 -0.107 0.000 1.042 19 V CA -0.635 61.614 62.300 -0.086 0.000 0.877 19 V CB 2.200 33.978 31.823 -0.075 0.000 0.996 19 V HN 0.870 nan 8.190 nan 0.000 0.425 20 T N 6.165 120.682 114.554 -0.060 0.000 2.824 20 T HA 0.753 5.103 4.350 -0.000 0.000 0.282 20 T C -0.533 174.171 174.700 0.007 0.000 0.993 20 T CA -0.241 61.829 62.100 -0.050 0.000 0.967 20 T CB 1.321 70.166 68.868 -0.039 0.000 0.960 20 T HN 0.389 nan 8.240 nan 0.000 0.441 21 I N 2.643 123.232 120.570 0.032 0.000 2.647 21 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 21 I C 0.117 176.336 176.117 0.170 0.000 1.078 21 I CA -0.853 60.503 61.300 0.094 0.000 1.048 21 I CB 2.641 40.689 38.000 0.080 0.000 1.239 21 I HN 0.705 nan 8.210 nan 0.000 0.421 22 T N 0.848 115.556 114.554 0.256 0.000 2.907 22 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 22 T C -0.965 173.977 174.700 0.403 0.000 1.043 22 T CA -0.678 61.628 62.100 0.342 0.000 1.003 22 T CB 1.717 70.707 68.868 0.204 0.000 1.084 22 T HN 0.578 nan 8.240 nan 0.000 0.483 23 c N 1.655 120.507 118.600 0.420 0.000 2.609 23 c HA 0.740 5.310 4.570 -0.000 0.000 0.313 23 c C -0.474 173.765 174.090 0.249 0.000 1.175 23 c CA -0.579 55.905 56.329 0.258 0.000 1.434 23 c CB 1.554 44.105 42.510 0.070 0.000 2.005 23 c HN 1.072 nan 8.230 nan 0.000 0.471 24 Q N 1.994 121.895 119.800 0.169 0.000 2.353 24 Q HA 0.765 5.105 4.340 -0.000 0.000 0.268 24 Q C -0.901 175.174 176.000 0.124 0.000 1.045 24 Q CA -0.282 55.608 55.803 0.146 0.000 0.811 24 Q CB 1.836 30.632 28.738 0.097 0.000 1.305 24 Q HN 0.899 nan 8.270 nan 0.000 0.447 25 A N 1.611 124.512 122.820 0.135 0.000 2.325 25 A HA 0.411 4.731 4.320 -0.000 0.000 0.333 25 A C 0.582 178.208 177.584 0.071 0.000 1.155 25 A CA -0.227 51.867 52.037 0.095 0.000 0.814 25 A CB 1.158 20.225 19.000 0.112 0.000 1.206 25 A HN 0.944 nan 8.150 nan 0.000 0.482 26 S N 0.427 116.160 115.700 0.054 0.000 2.595 26 S HA 0.043 4.513 4.470 -0.000 0.000 0.235 26 S C 0.492 175.116 174.600 0.040 0.000 0.974 26 S CA 0.981 59.207 58.200 0.044 0.000 0.942 26 S CB -0.603 62.620 63.200 0.039 0.000 0.766 26 S HN 1.059 nan 8.310 nan 0.000 0.536 27 Q N -0.672 119.156 119.800 0.047 0.000 2.633 27 Q HA 0.285 4.625 4.340 -0.000 0.000 0.289 27 Q C -2.141 173.891 176.000 0.053 0.000 0.940 27 Q CA -0.917 54.911 55.803 0.041 0.000 0.785 27 Q CB 0.376 29.134 28.738 0.035 0.000 1.467 27 Q HN 0.008 nan 8.270 nan 0.000 0.401 28 D N 2.284 122.709 120.400 0.042 0.000 2.426 28 D HA 0.081 4.721 4.640 -0.000 0.000 0.261 28 D C 0.659 176.990 176.300 0.052 0.000 1.245 28 D CA 0.423 54.450 54.000 0.045 0.000 0.917 28 D CB 0.485 41.297 40.800 0.021 0.000 1.123 28 D HN 0.541 nan 8.370 nan 0.000 0.508 29 I N -0.120 120.494 120.570 0.073 0.000 3.891 29 I HA 0.080 4.250 4.170 -0.000 0.000 0.331 29 I C 0.294 176.382 176.117 -0.048 0.000 1.406 29 I CA -0.598 60.723 61.300 0.035 0.000 1.139 29 I CB -0.119 37.876 38.000 -0.009 0.000 1.056 29 I HN 0.042 nan 8.210 nan 0.000 0.399 30 S N 2.233 117.886 115.700 -0.079 0.000 3.491 30 S HA -0.255 4.215 4.470 -0.000 0.000 0.371 30 S C 0.424 174.675 174.600 -0.582 0.000 0.980 30 S CA 1.066 59.105 58.200 -0.268 0.000 1.204 30 S CB -1.569 61.478 63.200 -0.255 0.000 0.915 30 S HN 0.870 nan 8.310 nan 0.000 0.482 31 D N -2.401 117.836 120.400 -0.273 0.000 2.946 31 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 31 D C -0.234 175.791 176.300 -0.459 0.000 1.068 31 D CA 1.547 55.381 54.000 -0.277 0.000 1.011 31 D CB -1.415 39.216 40.800 -0.283 0.000 1.105 31 D HN 0.744 nan 8.370 nan 0.000 0.425 32 Y N 0.545 120.620 120.300 -0.374 0.000 2.724 32 Y HA 0.446 4.996 4.550 -0.000 0.000 0.354 32 Y C 0.603 176.154 175.900 -0.581 0.000 1.270 32 Y CA -0.295 57.330 58.100 -0.790 0.000 1.902 32 Y CB -0.172 37.620 38.460 -1.114 0.000 1.981 32 Y HN 0.051 nan 8.280 nan 0.000 0.428 33 L N 2.738 123.820 121.223 -0.234 0.000 2.386 33 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 33 L C -1.328 175.449 176.870 -0.155 0.000 0.993 33 L CA -0.830 53.803 54.840 -0.344 0.000 0.819 33 L CB 1.687 43.252 42.059 -0.823 0.000 1.294 33 L HN 0.233 nan 8.230 nan 0.000 0.414 34 I N 3.648 124.039 120.570 -0.299 0.000 2.569 34 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 34 I C -1.802 173.985 176.117 -0.550 0.000 1.028 34 I CA -0.660 60.429 61.300 -0.352 0.000 1.082 34 I CB 1.951 39.666 38.000 -0.476 0.000 1.264 34 I HN 0.738 nan 8.210 nan 0.000 0.429 35 W N 6.862 127.998 121.300 -0.274 0.000 2.475 35 W HA 0.531 5.190 4.660 -0.000 0.000 0.317 35 W C -1.036 175.326 176.519 -0.262 0.000 1.046 35 W CA -0.315 56.904 57.345 -0.210 0.000 1.215 35 W CB 1.174 30.552 29.460 -0.137 0.000 1.335 35 W HN 0.311 nan 8.180 nan 0.000 0.471 36 Y N 0.942 121.378 120.300 0.225 0.000 2.567 36 Y HA 0.446 4.996 4.550 -0.000 0.000 0.333 36 Y C 0.005 175.950 175.900 0.074 0.000 1.106 36 Y CA -1.337 56.851 58.100 0.147 0.000 1.157 36 Y CB 1.839 40.401 38.460 0.170 0.000 1.277 36 Y HN 0.282 nan 8.280 nan 0.000 0.490 37 Q N 2.005 121.884 119.800 0.131 0.000 2.321 37 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 37 Q C -1.642 174.291 176.000 -0.112 0.000 1.032 37 Q CA -0.815 54.837 55.803 -0.251 0.000 0.784 37 Q CB 1.748 30.323 28.738 -0.272 0.000 1.264 37 Q HN 0.779 nan 8.270 nan 0.000 0.448 38 Q N 4.261 123.972 119.800 -0.148 0.000 2.401 38 Q HA 0.326 4.666 4.340 -0.000 0.000 0.260 38 Q C -1.172 174.780 176.000 -0.080 0.000 1.034 38 Q CA -0.431 55.346 55.803 -0.044 0.000 0.737 38 Q CB 1.143 29.927 28.738 0.076 0.000 1.227 38 Q HN 0.527 nan 8.270 nan 0.000 0.488 39 K N 1.596 121.957 120.400 -0.065 0.000 2.120 39 K HA 0.181 4.501 4.320 -0.000 0.000 0.245 39 K C -0.160 176.427 176.600 -0.022 0.000 1.024 39 K CA -0.714 55.547 56.287 -0.043 0.000 0.906 39 K CB 0.549 33.038 32.500 -0.019 0.000 1.051 39 K HN 0.444 nan 8.250 nan 0.000 0.491 40 L N 1.419 122.636 121.223 -0.010 0.000 2.559 40 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 40 L C 0.984 177.850 176.870 -0.008 0.000 1.205 40 L CA 1.684 56.521 54.840 -0.005 0.000 0.907 40 L CB -0.266 41.794 42.059 0.001 0.000 1.153 40 L HN 0.899 nan 8.230 nan 0.000 0.490 41 G N 2.846 111.639 108.800 -0.012 0.000 2.153 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 41 G C 0.319 175.207 174.900 -0.020 0.000 0.994 41 G CA 0.681 45.771 45.100 -0.016 0.000 0.698 41 G HN 0.623 nan 8.290 nan 0.000 0.521 42 K N -0.620 119.766 120.400 -0.024 0.000 2.444 42 K HA 0.796 5.115 4.320 -0.000 0.000 0.252 42 K C 0.317 176.892 176.600 -0.043 0.000 0.993 42 K CA -0.445 55.825 56.287 -0.027 0.000 0.847 42 K CB 1.965 34.455 32.500 -0.017 0.000 1.340 42 K HN 0.507 nan 8.250 nan 0.000 0.446 43 A N 1.614 124.405 122.820 -0.048 0.000 2.313 43 A HA 0.429 4.749 4.320 -0.000 0.000 0.261 43 A C -2.346 175.199 177.584 -0.066 0.000 1.090 43 A CA -1.126 50.866 52.037 -0.075 0.000 0.807 43 A CB -0.430 18.529 19.000 -0.068 0.000 1.055 43 A HN 0.345 nan 8.150 nan 0.000 0.492 44 P HA 0.181 nan 4.420 nan 0.000 0.271 44 P C -0.919 176.409 177.300 0.047 0.000 1.216 44 P CA -0.144 62.912 63.100 -0.074 0.000 0.776 44 P CB 0.531 32.031 31.700 -0.333 0.000 0.881 45 N N 2.070 120.862 118.700 0.154 0.000 2.361 45 N HA 0.307 5.047 4.740 -0.000 0.000 0.302 45 N C -0.672 175.013 175.510 0.292 0.000 1.074 45 N CA -0.643 52.511 53.050 0.174 0.000 0.850 45 N CB 1.322 39.858 38.487 0.082 0.000 1.228 45 N HN 0.338 nan 8.380 nan 0.000 0.491 46 L N 2.379 123.735 121.223 0.221 0.000 2.319 46 L HA 0.223 4.563 4.340 -0.000 0.000 0.280 46 L C 0.712 177.601 176.870 0.032 0.000 1.099 46 L CA -0.154 54.711 54.840 0.041 0.000 0.828 46 L CB 0.345 42.377 42.059 -0.045 0.000 1.150 46 L HN 0.528 nan 8.230 nan 0.000 0.442 47 L N 5.634 126.871 121.223 0.023 0.000 2.362 47 L HA 0.342 4.682 4.340 -0.000 0.000 0.204 47 L C 0.140 177.095 176.870 0.142 0.000 1.060 47 L CA 0.250 55.128 54.840 0.064 0.000 0.827 47 L CB 0.274 42.348 42.059 0.024 0.000 1.027 47 L HN 0.494 nan 8.230 nan 0.000 0.474 48 I N -0.951 119.722 120.570 0.172 0.000 2.802 48 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 48 I C -1.287 174.955 176.117 0.209 0.000 1.176 48 I CA -0.887 60.543 61.300 0.217 0.000 1.025 48 I CB 2.542 40.721 38.000 0.299 0.000 1.243 48 I HN -0.072 nan 8.210 nan 0.000 0.424 49 Y N 0.839 121.159 120.300 0.034 0.000 2.665 49 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 49 Y C 0.129 176.099 175.900 0.117 0.000 1.085 49 Y CA -1.977 56.130 58.100 0.012 0.000 1.096 49 Y CB 0.419 38.841 38.460 -0.064 0.000 1.301 49 Y HN 0.686 nan 8.280 nan 0.000 0.493 50 D N 0.346 120.916 120.400 0.285 0.000 2.811 50 D HA -0.217 4.422 4.640 -0.000 0.000 0.231 50 D C 1.114 177.410 176.300 -0.006 0.000 1.157 50 D CA 1.993 56.054 54.000 0.101 0.000 0.716 50 D CB -1.004 39.796 40.800 -0.000 0.000 1.077 50 D HN 1.553 nan 8.370 nan 0.000 0.428 51 A N -1.695 121.143 122.820 0.030 0.000 3.310 51 A HA -0.407 3.913 4.320 -0.000 0.000 0.240 51 A C 1.893 179.591 177.584 0.190 0.000 0.530 51 A CA 3.137 55.236 52.037 0.104 0.000 1.129 51 A CB -2.196 16.877 19.000 0.122 0.000 1.333 51 A HN 1.261 nan 8.150 nan 0.000 0.674 52 S N -2.891 112.846 115.700 0.062 0.000 2.604 52 S HA 0.413 4.883 4.470 -0.000 0.000 0.235 52 S C 0.598 175.165 174.600 -0.054 0.000 1.043 52 S CA 1.187 59.409 58.200 0.038 0.000 0.997 52 S CB 0.074 63.290 63.200 0.026 0.000 0.956 52 S HN 1.589 nan 8.310 nan 0.000 0.535 53 T N 3.338 117.767 114.554 -0.208 0.000 2.723 53 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 53 T C -0.140 174.406 174.700 -0.256 0.000 0.925 53 T CA -0.516 61.383 62.100 -0.334 0.000 1.030 53 T CB -0.480 68.038 68.868 -0.583 0.000 0.905 53 T HN 0.191 nan 8.240 nan 0.000 0.502 54 L N 4.495 125.689 121.223 -0.048 0.000 2.482 54 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 54 L C 0.649 177.617 176.870 0.163 0.000 1.228 54 L CA 0.314 55.198 54.840 0.074 0.000 0.827 54 L CB 0.582 42.693 42.059 0.087 0.000 1.099 54 L HN 0.656 nan 8.230 nan 0.000 0.494 55 E N 0.030 120.360 120.200 0.216 0.000 2.250 55 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 55 E C -0.626 176.061 176.600 0.145 0.000 1.033 55 E CA -0.560 55.980 56.400 0.233 0.000 0.888 55 E CB 1.052 30.857 29.700 0.175 0.000 1.151 55 E HN 0.605 nan 8.360 nan 0.000 0.412 56 T N 0.349 114.972 114.554 0.115 0.000 2.916 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.303 56 T C 1.075 175.823 174.700 0.081 0.000 1.025 56 T CA 0.322 62.474 62.100 0.087 0.000 1.142 56 T CB 0.509 69.417 68.868 0.066 0.000 0.947 56 T HN 0.992 nan 8.240 nan 0.000 0.544 57 G N 1.791 110.639 108.800 0.080 0.000 2.195 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G C 0.095 175.062 174.900 0.111 0.000 0.984 57 G CA -0.114 45.035 45.100 0.082 0.000 0.633 57 G HN 1.122 nan 8.290 nan 0.000 0.525 58 V N 2.952 122.944 119.914 0.131 0.000 2.455 58 V HA 0.401 4.521 4.120 -0.000 0.000 0.273 58 V C -1.057 175.173 176.094 0.226 0.000 1.045 58 V CA -1.164 61.252 62.300 0.193 0.000 0.976 58 V CB 1.056 32.985 31.823 0.176 0.000 0.993 58 V HN 0.185 nan 8.190 nan 0.000 0.475 59 P HA 0.038 nan 4.420 nan 0.000 0.267 59 P C 0.685 178.057 177.300 0.120 0.000 1.201 59 P CA 0.249 63.446 63.100 0.161 0.000 0.775 59 P CB 0.468 32.230 31.700 0.104 0.000 0.854 60 S N 0.695 116.402 115.700 0.013 0.000 2.603 60 S HA -0.045 4.425 4.470 -0.000 0.000 0.220 60 S C 1.532 176.071 174.600 -0.102 0.000 0.967 60 S CA 0.053 58.245 58.200 -0.015 0.000 0.920 60 S CB -0.485 62.703 63.200 -0.021 0.000 0.773 60 S HN 0.482 nan 8.310 nan 0.000 0.529 61 R N -0.175 120.191 120.500 -0.224 0.000 2.280 61 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 61 R C -0.539 175.474 176.300 -0.478 0.000 1.043 61 R CA 0.616 56.493 56.100 -0.370 0.000 1.006 61 R CB -0.286 29.727 30.300 -0.477 0.000 0.885 61 R HN 0.194 nan 8.270 nan 0.000 0.467 62 F N 1.617 121.468 119.950 -0.165 0.000 2.404 62 F HA 0.402 4.929 4.527 -0.000 0.000 0.339 62 F C 0.335 175.966 175.800 -0.281 0.000 1.105 62 F CA -0.513 57.315 58.000 -0.286 0.000 1.087 62 F CB 1.866 40.808 39.000 -0.096 0.000 1.143 62 F HN 0.107 nan 8.300 nan 0.000 0.491 63 S N 0.637 116.180 115.700 -0.261 0.000 2.565 63 S HA 0.895 5.365 4.470 -0.000 0.000 0.269 63 S C -0.884 173.561 174.600 -0.258 0.000 1.153 63 S CA -0.862 57.227 58.200 -0.184 0.000 0.835 63 S CB 1.659 64.763 63.200 -0.159 0.000 1.122 63 S HN 1.015 nan 8.310 nan 0.000 0.462 64 G N 0.599 109.352 108.800 -0.079 0.000 2.732 64 G HA2 0.644 4.604 3.960 -0.000 0.000 0.295 64 G HA3 0.644 4.604 3.960 -0.000 0.000 0.295 64 G C -0.706 174.252 174.900 0.096 0.000 1.456 64 G CA -0.382 44.725 45.100 0.013 0.000 1.050 64 G HN 1.270 nan 8.290 nan 0.000 0.525 65 S N 0.352 116.124 115.700 0.121 0.000 2.751 65 S HA 1.003 5.473 4.470 -0.000 0.000 0.310 65 S C 0.239 174.963 174.600 0.207 0.000 1.128 65 S CA -0.381 57.890 58.200 0.118 0.000 0.931 65 S CB 2.071 65.291 63.200 0.034 0.000 1.177 65 S HN 2.465 nan 8.310 nan 0.000 0.530 66 G N -0.444 108.409 108.800 0.088 0.000 2.357 66 G HA2 0.416 4.376 3.960 -0.000 0.000 0.643 66 G HA3 0.416 4.376 3.960 -0.000 0.000 0.643 66 G C -1.068 173.705 174.900 -0.212 0.000 1.358 66 G CA -0.380 44.663 45.100 -0.094 0.000 0.986 66 G HN 1.465 nan 8.290 nan 0.000 0.620 67 S N -1.215 114.125 115.700 -0.600 0.000 2.567 67 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 67 S C 1.034 175.337 174.600 -0.495 0.000 1.152 67 S CA 0.809 58.786 58.200 -0.370 0.000 0.835 67 S CB 1.139 64.242 63.200 -0.161 0.000 1.115 67 S HN 2.840 nan 8.310 nan 0.000 0.459 68 G N 2.073 110.769 108.800 -0.175 0.000 3.434 68 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.343 68 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.343 68 G C 0.943 175.831 174.900 -0.021 0.000 1.240 68 G CA 2.193 47.245 45.100 -0.080 0.000 0.996 68 G HN 1.604 nan 8.290 nan 0.000 0.650 69 T N -2.029 112.445 114.554 -0.134 0.000 2.955 69 T HA 0.454 4.804 4.350 -0.000 0.000 0.251 69 T C 0.564 175.233 174.700 -0.050 0.000 1.002 69 T CA 0.811 62.911 62.100 0.001 0.000 0.970 69 T CB 0.870 69.744 68.868 0.009 0.000 1.091 69 T HN 0.440 nan 8.240 nan 0.000 0.495 70 E N 1.335 121.364 120.200 -0.286 0.000 2.133 70 E HA 0.496 4.846 4.350 -0.000 0.000 0.274 70 E C -1.668 174.713 176.600 -0.366 0.000 0.930 70 E CA -0.464 55.833 56.400 -0.171 0.000 0.770 70 E CB 1.369 31.008 29.700 -0.102 0.000 1.104 70 E HN 0.466 nan 8.360 nan 0.000 0.403 71 Y N 0.029 120.412 120.300 0.138 0.000 2.477 71 Y HA 0.336 4.885 4.550 -0.000 0.000 0.347 71 Y C 0.580 176.687 175.900 0.345 0.000 0.981 71 Y CA -0.828 57.410 58.100 0.230 0.000 1.033 71 Y CB 2.170 40.784 38.460 0.256 0.000 1.245 71 Y HN 0.295 nan 8.280 nan 0.000 0.455 72 T N -0.363 114.454 114.554 0.439 0.000 2.893 72 T HA 0.700 5.050 4.350 -0.000 0.000 0.291 72 T C -1.561 173.194 174.700 0.090 0.000 1.028 72 T CA -0.721 61.540 62.100 0.268 0.000 0.995 72 T CB 1.641 70.572 68.868 0.105 0.000 1.051 72 T HN 0.475 nan 8.240 nan 0.000 0.470 73 F N 1.831 121.516 119.950 -0.441 0.000 2.477 73 F HA 0.642 5.168 4.527 -0.000 0.000 0.335 73 F C -0.754 174.776 175.800 -0.451 0.000 1.130 73 F CA -0.280 57.233 58.000 -0.812 0.000 0.948 73 F CB 1.929 39.782 39.000 -1.911 0.000 1.154 73 F HN 0.769 nan 8.300 nan 0.000 0.439 74 T N 7.387 121.437 114.554 -0.840 0.000 2.829 74 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 74 T C -0.393 173.860 174.700 -0.744 0.000 0.999 74 T CA -0.468 61.264 62.100 -0.614 0.000 0.983 74 T CB 1.482 70.140 68.868 -0.350 0.000 0.968 74 T HN 0.446 nan 8.240 nan 0.000 0.446 75 I N 2.967 123.236 120.570 -0.502 0.000 2.359 75 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 75 I C 1.629 177.563 176.117 -0.305 0.000 1.018 75 I CA -0.494 60.556 61.300 -0.416 0.000 1.173 75 I CB 1.621 39.464 38.000 -0.261 0.000 1.326 75 I HN 0.819 nan 8.210 nan 0.000 0.462 76 S N 3.163 118.682 115.700 -0.301 0.000 2.368 76 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 76 S C 0.954 175.448 174.600 -0.177 0.000 1.030 76 S CA 0.650 58.723 58.200 -0.212 0.000 0.999 76 S CB 0.049 63.134 63.200 -0.191 0.000 0.844 76 S HN 0.537 nan 8.310 nan 0.000 0.459 77 S N 0.549 116.129 115.700 -0.201 0.000 2.776 77 S HA 0.536 5.006 4.470 -0.000 0.000 0.284 77 S C -1.015 173.493 174.600 -0.153 0.000 1.160 77 S CA -0.835 57.276 58.200 -0.148 0.000 1.051 77 S CB 0.825 63.950 63.200 -0.125 0.000 1.037 77 S HN 0.461 nan 8.310 nan 0.000 0.485 78 L N 5.179 126.339 121.223 -0.105 0.000 2.513 78 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 78 L C 0.066 176.911 176.870 -0.041 0.000 1.187 78 L CA 1.168 55.968 54.840 -0.066 0.000 0.895 78 L CB 0.475 42.519 42.059 -0.025 0.000 1.147 78 L HN 0.687 nan 8.230 nan 0.000 0.483 79 Q N 5.917 125.704 119.800 -0.021 0.000 2.301 79 Q HA 0.348 4.688 4.340 -0.000 0.000 0.267 79 Q C -1.815 174.212 176.000 0.045 0.000 1.035 79 Q CA -1.755 54.049 55.803 0.002 0.000 0.856 79 Q CB 1.729 30.461 28.738 -0.009 0.000 1.337 79 Q HN 0.428 nan 8.270 nan 0.000 0.450 80 P HA -0.237 nan 4.420 nan 0.000 0.218 80 P C 0.669 178.015 177.300 0.075 0.000 1.146 80 P CA 1.273 64.405 63.100 0.053 0.000 0.813 80 P CB 0.220 31.942 31.700 0.037 0.000 0.778 81 E N -0.932 119.318 120.200 0.084 0.000 2.494 81 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 81 E C 0.260 176.958 176.600 0.164 0.000 1.074 81 E CA 0.671 57.134 56.400 0.105 0.000 0.867 81 E CB -0.541 29.217 29.700 0.096 0.000 0.924 81 E HN 0.217 nan 8.360 nan 0.000 0.502 82 D N 0.989 121.509 120.400 0.199 0.000 2.350 82 D HA 0.168 4.808 4.640 -0.000 0.000 0.213 82 D C 0.608 177.108 176.300 0.333 0.000 1.031 82 D CA -0.056 54.146 54.000 0.337 0.000 0.861 82 D CB 0.240 41.240 40.800 0.334 0.000 0.926 82 D HN 0.275 nan 8.370 nan 0.000 0.520 83 I N 1.499 122.189 120.570 0.201 0.000 2.752 83 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 83 I C 0.715 176.897 176.117 0.109 0.000 1.180 83 I CA 0.243 61.638 61.300 0.158 0.000 1.404 83 I CB 0.112 38.170 38.000 0.097 0.000 1.389 83 I HN -0.052 nan 8.210 nan 0.000 0.549 84 A N 4.705 127.581 122.820 0.093 0.000 2.526 84 A HA 0.627 4.946 4.320 -0.000 0.000 0.306 84 A C -0.823 176.692 177.584 -0.114 0.000 1.088 84 A CA -0.617 51.373 52.037 -0.079 0.000 0.600 84 A CB 0.949 19.784 19.000 -0.277 0.000 1.423 84 A HN 0.403 nan 8.150 nan 0.000 0.582 85 T N 0.997 115.401 114.554 -0.250 0.000 2.786 85 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 85 T C -1.518 172.927 174.700 -0.425 0.000 0.992 85 T CA 0.195 62.149 62.100 -0.243 0.000 0.954 85 T CB 0.317 69.062 68.868 -0.204 0.000 0.934 85 T HN 0.363 nan 8.240 nan 0.000 0.440 86 Y N 2.018 122.184 120.300 -0.223 0.000 2.361 86 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 86 Y C -0.409 175.372 175.900 -0.199 0.000 1.101 86 Y CA -0.834 57.181 58.100 -0.141 0.000 1.137 86 Y CB 1.109 39.441 38.460 -0.214 0.000 1.207 86 Y HN 0.572 nan 8.280 nan 0.000 0.463 87 Y N 0.785 121.281 120.300 0.326 0.000 2.524 87 Y HA 0.529 5.078 4.550 -0.000 0.000 0.347 87 Y C -0.284 175.722 175.900 0.177 0.000 1.005 87 Y CA -1.517 56.763 58.100 0.300 0.000 1.025 87 Y CB 1.559 40.247 38.460 0.380 0.000 1.275 87 Y HN 0.784 nan 8.280 nan 0.000 0.460 88 c N 1.200 119.811 118.600 0.018 0.000 2.397 88 c HA 0.891 5.461 4.570 -0.000 0.000 0.343 88 c C -0.645 173.252 174.090 -0.321 0.000 1.188 88 c CA -0.628 55.330 56.329 -0.617 0.000 1.992 88 c CB 1.170 42.939 42.510 -1.235 0.000 2.358 88 c HN 0.936 nan 8.230 nan 0.000 0.518 89 Q N 1.464 120.981 119.800 -0.471 0.000 2.284 89 Q HA 0.513 4.853 4.340 -0.000 0.000 0.269 89 Q C -1.374 174.404 176.000 -0.369 0.000 1.026 89 Q CA -0.183 55.316 55.803 -0.506 0.000 0.831 89 Q CB 1.870 30.151 28.738 -0.763 0.000 1.322 89 Q HN 0.910 nan 8.270 nan 0.000 0.419 90 Q N 2.080 121.712 119.800 -0.281 0.000 2.230 90 Q HA 0.348 4.688 4.340 -0.000 0.000 0.253 90 Q C -0.963 174.894 176.000 -0.238 0.000 0.919 90 Q CA -0.319 55.355 55.803 -0.215 0.000 0.908 90 Q CB 0.664 29.308 28.738 -0.157 0.000 1.245 90 Q HN 0.723 nan 8.270 nan 0.000 0.437 91 Y N -0.834 119.170 120.300 -0.493 0.000 2.715 91 Y HA 0.433 4.982 4.550 -0.000 0.000 0.255 91 Y C 0.074 175.670 175.900 -0.507 0.000 1.139 91 Y CA -1.128 56.372 58.100 -1.000 0.000 1.151 91 Y CB -0.047 37.705 38.460 -1.181 0.000 1.201 91 Y HN 0.760 nan 8.280 nan 0.000 0.556 92 D N 0.807 121.013 120.400 -0.323 0.000 2.162 92 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 92 D C -0.299 175.968 176.300 -0.054 0.000 0.967 92 D CA 1.377 55.252 54.000 -0.208 0.000 0.840 92 D CB 0.447 41.270 40.800 0.038 0.000 0.972 92 D HN 0.477 nan 8.370 nan 0.000 0.482 93 D N -1.410 119.041 120.400 0.085 0.000 2.661 93 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 93 D C -1.270 175.168 176.300 0.229 0.000 1.210 93 D CA -0.618 53.462 54.000 0.135 0.000 0.826 93 D CB 1.423 42.264 40.800 0.067 0.000 1.542 93 D HN -0.087 nan 8.370 nan 0.000 0.447 94 L N 2.903 124.184 121.223 0.097 0.000 2.371 94 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 94 L C -1.631 175.239 176.870 -0.000 0.000 1.124 94 L CA -1.442 53.375 54.840 -0.039 0.000 0.816 94 L CB 0.859 42.812 42.059 -0.178 0.000 1.129 94 L HN 0.360 nan 8.230 nan 0.000 0.448 95 P HA 0.104 nan 4.420 nan 0.000 0.279 95 P C -1.287 176.081 177.300 0.114 0.000 1.239 95 P CA -0.467 62.618 63.100 -0.026 0.000 0.789 95 P CB 0.545 32.241 31.700 -0.005 0.000 0.933 96 Y N 1.313 121.618 120.300 0.009 0.000 2.569 96 Y HA 0.153 4.703 4.550 -0.000 0.000 0.332 96 Y C 1.475 177.373 175.900 -0.004 0.000 1.120 96 Y CA -0.309 57.781 58.100 -0.018 0.000 1.416 96 Y CB -0.527 37.913 38.460 -0.034 0.000 1.210 96 Y HN 0.292 nan 8.280 nan 0.000 0.528 97 T N 1.211 115.840 114.554 0.125 0.000 2.888 97 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 97 T C -0.603 174.112 174.700 0.024 0.000 1.017 97 T CA -0.793 61.383 62.100 0.127 0.000 1.022 97 T CB 1.278 70.208 68.868 0.103 0.000 1.013 97 T HN 0.151 nan 8.240 nan 0.000 0.465 98 F N 0.469 120.429 119.950 0.017 0.000 2.450 98 F HA 0.688 5.215 4.527 -0.000 0.000 0.328 98 F C 1.261 177.090 175.800 0.050 0.000 1.068 98 F CA -0.479 57.531 58.000 0.016 0.000 1.007 98 F CB 1.219 40.193 39.000 -0.044 0.000 1.251 98 F HN 0.954 nan 8.300 nan 0.000 0.492 99 G N -0.094 108.875 108.800 0.282 0.000 2.580 99 G HA2 0.193 4.153 3.960 -0.000 0.000 0.278 99 G HA3 0.193 4.153 3.960 -0.000 0.000 0.278 99 G C 0.135 175.223 174.900 0.313 0.000 1.212 99 G CA -0.446 44.782 45.100 0.214 0.000 0.939 99 G HN 0.675 nan 8.290 nan 0.000 0.513 100 Q N -0.437 119.496 119.800 0.222 0.000 2.515 100 Q HA 0.175 4.514 4.340 -0.000 0.000 0.212 100 Q C 1.214 177.341 176.000 0.210 0.000 0.970 100 Q CA 0.662 56.594 55.803 0.215 0.000 0.941 100 Q CB -0.017 28.799 28.738 0.129 0.000 0.998 100 Q HN 0.997 nan 8.270 nan 0.000 0.518 101 G N 0.587 109.462 108.800 0.125 0.000 2.721 101 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 101 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 101 G C -0.584 174.215 174.900 -0.169 0.000 1.236 101 G CA -0.546 44.331 45.100 -0.371 0.000 0.786 101 G HN 0.079 nan 8.290 nan 0.000 0.616 102 T N 1.937 116.395 114.554 -0.160 0.000 2.847 102 T HA 0.523 4.872 4.350 -0.000 0.000 0.291 102 T C 0.127 174.838 174.700 0.018 0.000 0.998 102 T CA -0.598 61.498 62.100 -0.006 0.000 0.967 102 T CB 1.636 70.551 68.868 0.078 0.000 0.954 102 T HN 0.767 nan 8.240 nan 0.000 0.441 103 K N 3.332 123.740 120.400 0.014 0.000 2.276 103 K HA 0.479 4.799 4.320 -0.000 0.000 0.285 103 K C -0.420 176.239 176.600 0.098 0.000 1.062 103 K CA -0.721 55.591 56.287 0.042 0.000 0.918 103 K CB 0.354 32.864 32.500 0.017 0.000 1.055 103 K HN 0.465 nan 8.250 nan 0.000 0.477 104 V N 2.104 122.119 119.914 0.167 0.000 2.459 104 V HA 0.624 4.743 4.120 -0.000 0.000 0.295 104 V C -1.005 175.167 176.094 0.130 0.000 1.029 104 V CA -0.302 62.093 62.300 0.158 0.000 0.874 104 V CB 1.319 33.256 31.823 0.190 0.000 0.985 104 V HN 0.908 nan 8.190 nan 0.000 0.438 105 E N 4.447 124.699 120.200 0.088 0.000 2.336 105 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 105 E C -1.484 175.149 176.600 0.056 0.000 0.906 105 E CA -0.997 55.444 56.400 0.069 0.000 0.781 105 E CB 2.934 32.663 29.700 0.050 0.000 1.261 105 E HN 0.703 nan 8.360 nan 0.000 0.436 106 I N 2.427 123.026 120.570 0.049 0.000 2.312 106 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 106 I C -0.040 176.093 176.117 0.027 0.000 1.008 106 I CA -0.268 61.053 61.300 0.036 0.000 1.226 106 I CB 0.745 38.766 38.000 0.035 0.000 1.371 106 I HN 0.366 nan 8.210 nan 0.000 0.468 107 K N 7.562 127.975 120.400 0.021 0.000 2.319 107 K HA 0.584 4.904 4.320 -0.000 0.000 0.265 107 K C -0.556 176.052 176.600 0.014 0.000 1.000 107 K CA -0.271 56.026 56.287 0.017 0.000 0.943 107 K CB 0.983 33.491 32.500 0.013 0.000 0.950 107 K HN 0.555 nan 8.250 nan 0.000 0.485 108 R N 0.000 120.507 120.500 0.012 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.106 56.100 0.010 0.000 0.921 108 R CB 0.000 30.307 30.300 0.012 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535