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 2z31_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHG LRLIYYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLTLESA TPSQTSVYFc ASGDASGGXX DATA SEQUENCE XNTLYFGAGT RLSVL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.007 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 3 A CB 0.000 19.012 19.000 0.020 0.000 0.831 4 V N 1.027 120.977 119.914 0.060 0.000 2.604 4 V HA 0.795 4.915 4.120 0.001 0.000 0.305 4 V C -0.154 175.995 176.094 0.092 0.000 1.043 4 V CA 0.159 62.506 62.300 0.077 0.000 0.888 4 V CB 1.663 33.555 31.823 0.114 0.000 0.995 4 V HN 1.452 nan 8.190 nan 0.000 0.429 5 T N 1.495 116.098 114.554 0.081 0.000 2.893 5 T HA 0.760 5.111 4.350 0.001 0.000 0.293 5 T C -0.869 173.894 174.700 0.104 0.000 1.027 5 T CA -0.821 61.333 62.100 0.091 0.000 0.988 5 T CB 2.130 71.040 68.868 0.069 0.000 1.043 5 T HN 0.579 nan 8.240 nan 0.000 0.461 6 Q N 0.733 120.610 119.800 0.127 0.000 2.359 6 Q HA 0.792 5.133 4.340 0.001 0.000 0.275 6 Q C -0.967 175.111 176.000 0.130 0.000 1.082 6 Q CA -1.099 54.801 55.803 0.162 0.000 0.849 6 Q CB 2.275 31.145 28.738 0.220 0.000 1.377 6 Q HN 0.796 nan 8.270 nan 0.000 0.452 7 S N 0.913 116.695 115.700 0.137 0.000 2.563 7 S HA 0.480 4.950 4.470 0.001 0.000 0.279 7 S C -2.790 171.845 174.600 0.059 0.000 1.155 7 S CA -1.053 57.197 58.200 0.084 0.000 0.928 7 S CB 1.326 64.566 63.200 0.067 0.000 1.107 7 S HN 0.409 nan 8.310 nan 0.000 0.462 8 P HA 0.442 nan 4.420 nan 0.000 0.282 8 P C -0.257 177.066 177.300 0.037 0.000 1.287 8 P CA -0.535 62.581 63.100 0.026 0.000 0.792 8 P CB 0.757 32.460 31.700 0.005 0.000 1.163 9 R N -0.660 119.860 120.500 0.034 0.000 2.393 9 R HA 0.266 4.606 4.340 0.001 0.000 0.244 9 R C -0.081 176.232 176.300 0.021 0.000 0.920 9 R CA 0.142 56.263 56.100 0.035 0.000 1.076 9 R CB 0.010 30.334 30.300 0.040 0.000 1.119 9 R HN 0.455 nan 8.270 nan 0.000 0.524 10 N N 0.813 119.521 118.700 0.014 0.000 2.905 10 N HA 0.037 4.777 4.740 0.001 0.000 0.255 10 N C -1.899 173.611 175.510 -0.001 0.000 1.199 10 N CA -0.457 52.599 53.050 0.009 0.000 0.911 10 N CB 1.943 40.436 38.487 0.010 0.000 1.550 10 N HN -0.125 nan 8.380 nan 0.000 0.599 11 K N 1.840 122.237 120.400 -0.006 0.000 2.483 11 K HA 0.468 4.788 4.320 0.001 0.000 0.256 11 K C -1.272 175.318 176.600 -0.016 0.000 0.961 11 K CA -0.441 55.834 56.287 -0.020 0.000 0.873 11 K CB 1.100 33.572 32.500 -0.047 0.000 1.107 11 K HN 0.143 nan 8.250 nan 0.000 0.432 12 V N 3.573 123.478 119.914 -0.015 0.000 2.407 12 V HA 0.843 4.963 4.120 0.001 0.000 0.278 12 V C -0.024 176.056 176.094 -0.023 0.000 1.037 12 V CA -0.370 61.923 62.300 -0.013 0.000 0.900 12 V CB 0.868 32.686 31.823 -0.008 0.000 0.983 12 V HN 0.928 nan 8.190 nan 0.000 0.459 13 A N 4.345 127.150 122.820 -0.025 0.000 2.564 13 A HA 0.970 5.291 4.320 0.001 0.000 0.288 13 A C -0.881 176.685 177.584 -0.030 0.000 1.164 13 A CA -0.638 51.378 52.037 -0.035 0.000 0.712 13 A CB 2.085 21.053 19.000 -0.053 0.000 1.303 13 A HN 0.924 nan 8.150 nan 0.000 0.418 14 V N -1.016 118.877 119.914 -0.035 0.000 2.667 14 V HA 0.623 4.744 4.120 0.001 0.000 0.308 14 V C 0.360 176.432 176.094 -0.037 0.000 1.048 14 V CA -0.753 61.528 62.300 -0.031 0.000 0.928 14 V CB 1.023 32.830 31.823 -0.027 0.000 1.004 14 V HN 0.893 nan 8.190 nan 0.000 0.444 15 T N 3.157 117.692 114.554 -0.032 0.000 2.939 15 T HA 0.358 4.708 4.350 0.001 0.000 0.312 15 T C 1.429 176.105 174.700 -0.041 0.000 1.064 15 T CA 1.371 63.449 62.100 -0.036 0.000 1.136 15 T CB 0.259 69.111 68.868 -0.027 0.000 1.035 15 T HN 1.878 nan 8.240 nan 0.000 0.538 16 G N 2.338 111.107 108.800 -0.051 0.000 2.579 16 G HA2 -0.299 3.662 3.960 0.001 0.000 0.222 16 G HA3 -0.299 3.662 3.960 0.001 0.000 0.222 16 G C 0.201 175.064 174.900 -0.062 0.000 1.201 16 G CA 0.325 45.394 45.100 -0.052 0.000 0.710 16 G HN 1.024 nan 8.290 nan 0.000 0.516 17 E N 1.704 121.868 120.200 -0.059 0.000 2.565 17 E HA 0.135 4.486 4.350 0.001 0.000 0.268 17 E C 0.246 176.795 176.600 -0.085 0.000 1.000 17 E CA 0.507 56.869 56.400 -0.064 0.000 0.964 17 E CB 0.232 29.896 29.700 -0.059 0.000 0.955 17 E HN 0.477 nan 8.360 nan 0.000 0.459 18 K N 3.639 123.989 120.400 -0.084 0.000 2.253 18 K HA 0.260 4.580 4.320 0.001 0.000 0.277 18 K C -1.366 175.166 176.600 -0.113 0.000 1.053 18 K CA -0.647 55.578 56.287 -0.103 0.000 0.892 18 K CB 0.966 33.414 32.500 -0.087 0.000 1.102 18 K HN 0.315 nan 8.250 nan 0.000 0.469 19 V N 2.990 122.815 119.914 -0.149 0.000 2.667 19 V HA 0.430 4.550 4.120 0.001 0.000 0.308 19 V C -0.253 175.721 176.094 -0.200 0.000 1.048 19 V CA -0.695 61.506 62.300 -0.165 0.000 0.928 19 V CB 2.030 33.739 31.823 -0.189 0.000 1.004 19 V HN 0.807 nan 8.190 nan 0.000 0.444 20 T N 5.175 119.619 114.554 -0.182 0.000 2.928 20 T HA 0.577 4.928 4.350 0.001 0.000 0.296 20 T C -1.187 173.404 174.700 -0.182 0.000 1.000 20 T CA -0.395 61.590 62.100 -0.192 0.000 0.989 20 T CB 1.106 69.898 68.868 -0.127 0.000 1.005 20 T HN 0.224 nan 8.240 nan 0.000 0.442 21 L N 2.656 123.731 121.223 -0.248 0.000 2.325 21 L HA 0.705 5.046 4.340 0.001 0.000 0.278 21 L C 0.375 177.286 176.870 0.068 0.000 1.023 21 L CA -0.566 54.183 54.840 -0.151 0.000 0.811 21 L CB 1.495 43.326 42.059 -0.379 0.000 1.249 21 L HN 0.588 nan 8.230 nan 0.000 0.431 22 S N 0.908 116.713 115.700 0.175 0.000 2.503 22 S HA 0.614 5.085 4.470 0.001 0.000 0.301 22 S C -0.803 173.957 174.600 0.266 0.000 1.087 22 S CA -0.507 57.821 58.200 0.213 0.000 1.042 22 S CB 2.136 65.402 63.200 0.109 0.000 1.043 22 S HN 0.716 nan 8.310 nan 0.000 0.489 23 c N 3.292 122.022 118.600 0.218 0.000 2.482 23 c HA 0.754 5.325 4.570 0.001 0.000 0.317 23 c C -0.539 173.601 174.090 0.084 0.000 1.197 23 c CA -0.593 55.800 56.329 0.106 0.000 1.432 23 c CB 0.336 42.786 42.510 -0.100 0.000 2.062 23 c HN 1.034 nan 8.230 nan 0.000 0.471 24 N N 2.749 121.489 118.700 0.067 0.000 2.272 24 N HA 0.770 5.511 4.740 0.001 0.000 0.305 24 N C -1.362 174.170 175.510 0.037 0.000 1.103 24 N CA -0.290 52.792 53.050 0.053 0.000 0.791 24 N CB 1.676 40.192 38.487 0.048 0.000 1.356 24 N HN 0.822 nan 8.380 nan 0.000 0.486 25 Q N -0.631 119.181 119.800 0.020 0.000 2.309 25 Q HA 0.385 4.725 4.340 0.001 0.000 0.273 25 Q C -0.991 174.984 176.000 -0.041 0.000 1.040 25 Q CA -0.889 54.911 55.803 -0.005 0.000 0.834 25 Q CB 1.414 30.153 28.738 0.003 0.000 1.345 25 Q HN 0.501 nan 8.270 nan 0.000 0.414 26 T N -1.787 112.726 114.554 -0.068 0.000 3.215 26 T HA 0.270 4.620 4.350 0.001 0.000 0.271 26 T C 0.047 174.648 174.700 -0.165 0.000 1.012 26 T CA 0.042 62.089 62.100 -0.089 0.000 0.899 26 T CB -0.513 68.317 68.868 -0.063 0.000 1.089 26 T HN 0.696 nan 8.240 nan 0.000 0.552 27 N N 2.069 120.617 118.700 -0.253 0.000 2.416 27 N HA 0.082 4.822 4.740 0.001 0.000 0.177 27 N C 0.811 175.993 175.510 -0.547 0.000 1.036 27 N CA 0.256 52.998 53.050 -0.513 0.000 0.901 27 N CB -0.129 37.891 38.487 -0.780 0.000 0.976 27 N HN 0.565 nan 8.380 nan 0.000 0.444 28 N N -0.365 118.150 118.700 -0.309 0.000 2.850 28 N HA -0.175 4.565 4.740 0.001 0.000 0.249 28 N C -1.108 174.347 175.510 -0.091 0.000 1.060 28 N CA -0.124 52.826 53.050 -0.166 0.000 0.825 28 N CB -0.722 37.689 38.487 -0.127 0.000 1.132 28 N HN 0.305 nan 8.380 nan 0.000 0.564 29 H N 0.379 119.446 119.070 -0.006 0.000 2.690 29 H HA 0.126 4.682 4.556 -0.001 0.000 0.365 29 H C 1.196 176.522 175.328 -0.002 0.000 1.142 29 H CA 0.128 56.185 56.048 0.015 0.000 1.417 29 H CB 0.598 30.393 29.762 0.054 0.000 1.446 29 H HN 0.252 nan 8.280 nan 0.000 0.599 30 N N 1.425 120.206 118.700 0.135 0.000 2.424 30 N HA -0.069 4.672 4.740 0.001 0.000 0.178 30 N C -0.253 175.256 175.510 -0.003 0.000 1.060 30 N CA 0.286 53.364 53.050 0.045 0.000 0.901 30 N CB 0.382 38.890 38.487 0.035 0.000 0.979 30 N HN 0.426 nan 8.380 nan 0.000 0.451 31 N N 0.867 119.580 118.700 0.022 0.000 2.430 31 N HA 0.373 5.114 4.740 0.001 0.000 0.292 31 N C -0.618 174.813 175.510 -0.132 0.000 1.051 31 N CA 0.061 53.048 53.050 -0.105 0.000 0.917 31 N CB 1.742 40.215 38.487 -0.024 0.000 1.164 31 N HN -0.009 nan 8.380 nan 0.000 0.484 32 M N 2.214 121.565 119.600 -0.416 0.000 2.378 32 M HA 0.375 4.855 4.480 0.001 0.000 0.289 32 M C -1.613 174.493 176.300 -0.323 0.000 1.136 32 M CA -0.649 54.494 55.300 -0.262 0.000 0.917 32 M CB 1.857 34.257 32.600 -0.334 0.000 1.669 32 M HN 0.397 nan 8.290 nan 0.000 0.461 33 Y N -0.065 120.275 120.300 0.068 0.000 2.570 33 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 33 Y C -1.301 174.786 175.900 0.313 0.000 1.014 33 Y CA -1.198 57.078 58.100 0.293 0.000 1.063 33 Y CB 1.316 39.915 38.460 0.231 0.000 1.272 33 Y HN 0.649 nan 8.280 nan 0.000 0.477 34 W N 1.991 123.639 121.300 0.580 0.000 2.393 34 W HA 0.561 5.222 4.660 0.002 0.000 0.315 34 W C -1.406 175.239 176.519 0.209 0.000 1.009 34 W CA -0.403 57.160 57.345 0.363 0.000 1.313 34 W CB 0.946 30.505 29.460 0.164 0.000 1.269 34 W HN 0.426 nan 8.180 nan 0.000 0.420 35 Y N 2.226 122.922 120.300 0.661 0.000 2.602 35 Y HA 0.616 5.166 4.550 0.000 0.000 0.330 35 Y C 0.275 176.393 175.900 0.363 0.000 1.114 35 Y CA -1.230 57.130 58.100 0.433 0.000 1.182 35 Y CB 1.814 40.524 38.460 0.417 0.000 1.305 35 Y HN 0.309 nan 8.280 nan 0.000 0.502 36 R N 1.090 121.775 120.500 0.308 0.000 2.621 36 R HA 0.493 4.833 4.340 0.001 0.000 0.284 36 R C -1.689 174.651 176.300 0.067 0.000 0.998 36 R CA -1.048 55.033 56.100 -0.032 0.000 0.895 36 R CB 1.843 31.913 30.300 -0.384 0.000 1.195 36 R HN 0.698 nan 8.270 nan 0.000 0.450 37 Q N 2.851 122.683 119.800 0.055 0.000 2.347 37 Q HA 0.258 4.598 4.340 0.001 0.000 0.262 37 Q C -1.344 174.679 176.000 0.038 0.000 0.980 37 Q CA -0.567 55.298 55.803 0.103 0.000 0.867 37 Q CB 1.435 30.318 28.738 0.241 0.000 1.242 37 Q HN 0.646 nan 8.270 nan 0.000 0.453 38 D N 2.987 123.427 120.400 0.068 0.000 2.738 38 D HA 0.234 4.875 4.640 0.001 0.000 0.237 38 D C -0.739 175.627 176.300 0.110 0.000 1.123 38 D CA -0.451 53.602 54.000 0.089 0.000 0.856 38 D CB 2.138 43.011 40.800 0.122 0.000 1.552 38 D HN 0.465 nan 8.370 nan 0.000 0.480 39 T N 0.160 114.758 114.554 0.072 0.000 2.928 39 T HA 0.391 4.741 4.350 0.001 0.000 0.305 39 T C 1.428 176.122 174.700 -0.010 0.000 1.035 39 T CA 0.792 62.910 62.100 0.030 0.000 1.145 39 T CB 0.824 69.700 68.868 0.014 0.000 0.963 39 T HN 0.701 nan 8.240 nan 0.000 0.545 40 G N 1.712 110.479 108.800 -0.055 0.000 2.205 40 G HA2 -0.282 3.679 3.960 0.001 0.000 0.261 40 G HA3 -0.282 3.679 3.960 0.001 0.000 0.261 40 G C 0.692 175.447 174.900 -0.242 0.000 0.980 40 G CA 0.439 45.444 45.100 -0.157 0.000 0.632 40 G HN 0.807 nan 8.290 nan 0.000 0.533 41 H N -0.032 119.039 119.070 0.002 0.000 3.017 41 H HA 0.360 4.916 4.556 0.001 0.000 0.255 41 H C 2.013 177.346 175.328 0.008 0.000 0.990 41 H CA 1.301 57.354 56.048 0.009 0.000 1.205 41 H CB 0.651 30.422 29.762 0.015 0.000 1.460 41 H HN 1.307 nan 8.280 nan 0.000 0.478 42 G N 1.701 110.569 108.800 0.113 0.000 2.547 42 G HA2 -0.306 3.654 3.960 0.001 0.000 0.271 42 G HA3 -0.306 3.654 3.960 0.001 0.000 0.271 42 G C -0.177 174.767 174.900 0.072 0.000 1.209 42 G CA 0.097 45.226 45.100 0.049 0.000 0.959 42 G HN 0.203 nan 8.290 nan 0.000 0.563 43 L N 0.481 121.729 121.223 0.042 0.000 2.334 43 L HA 0.735 5.075 4.340 0.001 0.000 0.277 43 L C 0.787 177.804 176.870 0.244 0.000 1.075 43 L CA -0.421 54.490 54.840 0.119 0.000 0.804 43 L CB 1.398 43.418 42.059 -0.064 0.000 1.174 43 L HN 0.571 nan 8.230 nan 0.000 0.438 44 R N 2.240 122.936 120.500 0.326 0.000 2.574 44 R HA 0.474 4.814 4.340 0.001 0.000 0.288 44 R C -1.291 175.065 176.300 0.094 0.000 1.004 44 R CA -0.819 55.400 56.100 0.198 0.000 0.895 44 R CB 2.312 32.635 30.300 0.038 0.000 1.191 44 R HN 0.368 nan 8.270 nan 0.000 0.444 45 L N 4.515 125.645 121.223 -0.155 0.000 2.319 45 L HA 0.307 4.647 4.340 0.001 0.000 0.280 45 L C 0.225 176.953 176.870 -0.238 0.000 1.099 45 L CA 0.512 55.025 54.840 -0.546 0.000 0.828 45 L CB 0.566 42.262 42.059 -0.604 0.000 1.150 45 L HN 0.762 nan 8.230 nan 0.000 0.442 46 I N 4.082 124.557 120.570 -0.158 0.000 2.899 46 I HA 0.152 4.322 4.170 0.001 0.000 0.257 46 I C -0.326 175.825 176.117 0.058 0.000 1.115 46 I CA -0.019 61.219 61.300 -0.102 0.000 1.451 46 I CB 0.006 37.838 38.000 -0.281 0.000 1.251 46 I HN 0.422 nan 8.210 nan 0.000 0.456 47 Y N -0.365 120.022 120.300 0.145 0.000 2.625 47 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 47 Y C -1.105 175.164 175.900 0.616 0.000 1.123 47 Y CA -1.198 57.110 58.100 0.347 0.000 1.046 47 Y CB 2.156 40.797 38.460 0.301 0.000 1.299 47 Y HN 0.088 nan 8.280 nan 0.000 0.464 48 Y N -1.551 118.979 120.300 0.382 0.000 2.713 48 Y HA 0.753 5.303 4.550 0.000 0.000 0.335 48 Y C -1.486 174.163 175.900 -0.418 0.000 1.222 48 Y CA -1.713 56.362 58.100 -0.042 0.000 1.061 48 Y CB 0.953 39.200 38.460 -0.355 0.000 1.314 48 Y HN 0.470 nan 8.280 nan 0.000 0.453 49 S N -0.152 114.960 115.700 -0.981 0.000 2.540 49 S HA 0.478 4.948 4.470 0.001 0.000 0.275 49 S C -1.229 172.982 174.600 -0.648 0.000 1.123 49 S CA -0.713 56.952 58.200 -0.891 0.000 0.907 49 S CB 1.221 63.931 63.200 -0.816 0.000 1.081 49 S HN 0.631 nan 8.310 nan 0.000 0.476 50 Y N 1.943 122.020 120.300 -0.371 0.000 2.546 50 Y HA 0.497 5.048 4.550 0.001 0.000 0.287 50 Y C 1.593 177.387 175.900 -0.176 0.000 1.158 50 Y CA 0.508 58.469 58.100 -0.232 0.000 1.307 50 Y CB -0.162 38.199 38.460 -0.165 0.000 1.036 50 Y HN 1.196 nan 8.280 nan 0.000 0.532 51 G N -1.476 107.285 108.800 -0.065 0.000 2.320 51 G HA2 0.414 4.375 3.960 0.001 0.000 0.297 51 G HA3 0.414 4.375 3.960 0.001 0.000 0.297 51 G C -1.366 173.496 174.900 -0.063 0.000 1.344 51 G CA -0.727 44.341 45.100 -0.054 0.000 0.851 51 G HN 0.184 nan 8.290 nan 0.000 0.567 52 A N -0.607 122.192 122.820 -0.035 0.000 2.573 52 A HA 0.547 4.867 4.320 0.001 0.000 0.250 52 A C 1.768 179.348 177.584 -0.007 0.000 1.049 52 A CA 2.171 54.199 52.037 -0.015 0.000 0.767 52 A CB -0.561 18.438 19.000 -0.002 0.000 0.965 52 A HN 2.894 nan 8.150 nan 0.000 0.514 53 G N 1.223 110.025 108.800 0.004 0.000 2.175 53 G HA2 -0.134 3.826 3.960 0.001 0.000 0.244 53 G HA3 -0.134 3.826 3.960 0.001 0.000 0.244 53 G C 0.442 175.344 174.900 0.002 0.000 0.982 53 G CA 0.516 45.622 45.100 0.011 0.000 0.641 53 G HN 1.844 nan 8.290 nan 0.000 0.527 54 S N 0.147 115.830 115.700 -0.028 0.000 2.457 54 S HA 0.703 5.173 4.470 0.001 0.000 0.289 54 S C -0.074 174.476 174.600 -0.083 0.000 1.163 54 S CA 0.572 58.728 58.200 -0.073 0.000 1.078 54 S CB 1.376 64.501 63.200 -0.126 0.000 0.987 54 S HN 0.509 nan 8.310 nan 0.000 0.482 55 T N 5.392 119.914 114.554 -0.053 0.000 3.038 55 T HA 0.295 4.645 4.350 0.001 0.000 0.344 55 T C -1.448 173.237 174.700 -0.025 0.000 1.054 55 T CA -0.691 61.446 62.100 0.062 0.000 1.092 55 T CB 0.692 69.661 68.868 0.168 0.000 1.031 55 T HN 0.583 nan 8.240 nan 0.000 0.482 56 E N 2.492 122.512 120.200 -0.300 0.000 2.156 56 E HA 0.296 4.647 4.350 0.001 0.000 0.279 56 E C -0.173 176.160 176.600 -0.444 0.000 0.965 56 E CA -0.730 55.358 56.400 -0.520 0.000 0.789 56 E CB 1.487 30.400 29.700 -1.311 0.000 1.098 56 E HN 0.426 nan 8.360 nan 0.000 0.397 57 K N 1.662 121.828 120.400 -0.389 0.000 2.412 57 K HA 0.218 4.538 4.320 0.001 0.000 0.284 57 K C 0.794 177.258 176.600 -0.227 0.000 1.046 57 K CA -0.060 55.860 56.287 -0.613 0.000 0.999 57 K CB 0.768 33.060 32.500 -0.347 0.000 0.941 57 K HN 0.585 nan 8.250 nan 0.000 0.474 58 G N 1.977 110.626 108.800 -0.252 0.000 2.546 58 G HA2 -0.073 3.887 3.960 0.001 0.000 0.239 58 G HA3 -0.073 3.887 3.960 0.001 0.000 0.239 58 G C 0.383 175.221 174.900 -0.103 0.000 1.476 58 G CA -0.244 44.812 45.100 -0.072 0.000 1.064 58 G HN 0.571 nan 8.290 nan 0.000 0.561 59 D N -0.255 120.086 120.400 -0.098 0.000 2.149 59 D HA -0.060 4.580 4.640 0.001 0.000 0.201 59 D C 1.438 177.708 176.300 -0.050 0.000 0.972 59 D CA 1.015 54.978 54.000 -0.061 0.000 0.835 59 D CB 0.095 40.868 40.800 -0.045 0.000 0.966 59 D HN 0.389 nan 8.370 nan 0.000 0.476 60 I N -1.849 118.682 120.570 -0.065 0.000 2.778 60 I HA 0.305 4.475 4.170 0.001 0.000 0.285 60 I C -2.231 173.880 176.117 -0.010 0.000 1.236 60 I CA -1.739 59.544 61.300 -0.029 0.000 1.089 60 I CB 1.877 39.853 38.000 -0.040 0.000 1.601 60 I HN -0.305 nan 8.210 nan 0.000 0.573 61 P HA -0.009 nan 4.420 nan 0.000 0.217 61 P C -0.019 177.495 177.300 0.357 0.000 1.154 61 P CA 0.577 63.764 63.100 0.144 0.000 0.841 61 P CB 0.037 31.719 31.700 -0.029 0.000 0.790 62 D N 1.127 121.666 120.400 0.231 0.000 2.877 62 D HA 0.228 4.868 4.640 0.001 0.000 0.220 62 D C 1.356 177.806 176.300 0.250 0.000 1.089 62 D CA 2.298 56.420 54.000 0.203 0.000 0.811 62 D CB -0.554 40.319 40.800 0.121 0.000 1.162 62 D HN 0.416 nan 8.370 nan 0.000 0.513 66 K N 1.095 121.373 120.400 -0.204 0.000 2.562 66 K HA 0.930 5.250 4.320 0.001 0.000 0.267 66 K C -2.010 174.261 176.600 -0.548 0.000 0.938 66 K CA -0.472 55.569 56.287 -0.410 0.000 0.840 66 K CB 2.289 34.673 32.500 -0.193 0.000 1.390 66 K HN 0.948 nan 8.250 nan 0.000 0.428 67 A N 1.178 123.657 122.820 -0.568 0.000 2.569 67 A HA 0.847 5.167 4.320 0.001 0.000 0.290 67 A C -1.416 176.121 177.584 -0.078 0.000 1.136 67 A CA -0.668 51.159 52.037 -0.351 0.000 0.710 67 A CB 2.139 20.907 19.000 -0.387 0.000 1.303 67 A HN 0.481 nan 8.150 nan 0.000 0.413 68 S N -0.954 114.772 115.700 0.044 0.000 2.543 68 S HA 0.548 5.018 4.470 0.001 0.000 0.271 68 S C -0.790 173.991 174.600 0.302 0.000 1.148 68 S CA -0.463 57.821 58.200 0.140 0.000 0.914 68 S CB 1.652 64.886 63.200 0.056 0.000 1.096 68 S HN 0.717 nan 8.310 nan 0.000 0.471 69 R N 3.312 123.964 120.500 0.254 0.000 3.220 69 R HA 0.385 4.725 4.340 0.001 0.000 0.324 69 R C -1.835 174.528 176.300 0.105 0.000 1.283 69 R CA -2.053 54.178 56.100 0.218 0.000 1.387 69 R CB 0.050 30.388 30.300 0.064 0.000 1.413 69 R HN 0.325 nan 8.270 nan 0.000 0.610 70 P HA -0.220 nan 4.420 nan 0.000 0.218 70 P C -0.048 177.278 177.300 0.044 0.000 1.150 70 P CA 1.370 64.505 63.100 0.059 0.000 0.841 70 P CB 0.365 32.098 31.700 0.055 0.000 0.784 71 S N -3.040 112.688 115.700 0.048 0.000 3.331 71 S HA 0.331 4.802 4.470 0.001 0.000 0.316 71 S C 1.180 175.792 174.600 0.021 0.000 1.104 71 S CA -0.725 57.492 58.200 0.029 0.000 0.977 71 S CB 1.012 64.228 63.200 0.028 0.000 1.370 71 S HN -0.204 nan 8.310 nan 0.000 0.731 72 Q N 0.722 120.529 119.800 0.012 0.000 2.200 72 Q HA 0.193 4.533 4.340 0.001 0.000 0.197 72 Q C 1.662 177.666 176.000 0.006 0.000 0.953 72 Q CA 1.153 56.956 55.803 0.000 0.000 0.851 72 Q CB -0.340 28.395 28.738 -0.004 0.000 0.938 72 Q HN 0.797 nan 8.270 nan 0.000 0.488 73 E N 0.622 120.830 120.200 0.013 0.000 2.482 73 E HA -0.022 4.328 4.350 0.001 0.000 0.196 73 E C -0.216 176.412 176.600 0.048 0.000 1.047 73 E CA 0.137 56.547 56.400 0.017 0.000 0.869 73 E CB 0.099 29.804 29.700 0.008 0.000 0.836 73 E HN 0.157 nan 8.360 nan 0.000 0.520 74 N N 0.453 119.197 118.700 0.072 0.000 2.354 74 N HA 0.308 5.049 4.740 0.001 0.000 0.287 74 N C -1.706 173.935 175.510 0.220 0.000 1.016 74 N CA -0.498 52.624 53.050 0.121 0.000 0.871 74 N CB 1.231 39.775 38.487 0.096 0.000 1.299 74 N HN -0.065 nan 8.380 nan 0.000 0.482 75 F N 2.174 122.143 119.950 0.031 0.000 2.579 75 F HA 0.555 5.083 4.527 0.001 0.000 0.325 75 F C -0.629 175.310 175.800 0.232 0.000 1.162 75 F CA -1.009 57.029 58.000 0.063 0.000 0.946 75 F CB 0.904 39.877 39.000 -0.046 0.000 1.211 75 F HN 0.439 nan 8.300 nan 0.000 0.447 76 S N 6.134 121.885 115.700 0.085 0.000 2.568 76 S HA 0.861 5.331 4.470 0.001 0.000 0.302 76 S C -1.556 172.990 174.600 -0.090 0.000 1.082 76 S CA -0.758 57.519 58.200 0.129 0.000 1.009 76 S CB 2.190 65.425 63.200 0.058 0.000 1.069 76 S HN 0.771 nan 8.310 nan 0.000 0.500 77 L N 1.586 122.642 121.223 -0.278 0.000 2.346 77 L HA 0.772 5.112 4.340 0.001 0.000 0.276 77 L C -0.860 175.740 176.870 -0.449 0.000 1.006 77 L CA 0.156 54.602 54.840 -0.656 0.000 0.817 77 L CB 2.044 43.190 42.059 -1.523 0.000 1.272 77 L HN 0.939 nan 8.230 nan 0.000 0.421 78 T N 5.766 120.119 114.554 -0.335 0.000 2.881 78 T HA 0.528 4.879 4.350 0.001 0.000 0.291 78 T C -0.871 173.675 174.700 -0.257 0.000 0.990 78 T CA -0.252 61.689 62.100 -0.264 0.000 0.976 78 T CB 1.013 69.763 68.868 -0.197 0.000 0.970 78 T HN 0.294 nan 8.240 nan 0.000 0.438 79 L N 3.605 124.649 121.223 -0.298 0.000 2.270 79 L HA 0.404 4.744 4.340 0.001 0.000 0.286 79 L C 1.623 178.348 176.870 -0.241 0.000 1.059 79 L CA -0.239 54.390 54.840 -0.352 0.000 0.839 79 L CB 0.700 42.524 42.059 -0.392 0.000 1.221 79 L HN 0.596 nan 8.230 nan 0.000 0.431 80 E N 1.700 121.778 120.200 -0.203 0.000 2.013 80 E HA -0.190 4.160 4.350 0.001 0.000 0.202 80 E C 0.806 177.329 176.600 -0.129 0.000 1.018 80 E CA 1.631 57.946 56.400 -0.141 0.000 0.834 80 E CB 0.122 29.755 29.700 -0.111 0.000 0.770 80 E HN 0.402 nan 8.360 nan 0.000 0.459 81 S N -0.117 115.504 115.700 -0.132 0.000 2.328 81 S HA 0.638 5.108 4.470 0.001 0.000 0.204 81 S C -0.474 174.050 174.600 -0.126 0.000 1.475 81 S CA -0.161 57.974 58.200 -0.109 0.000 1.148 81 S CB -0.339 62.812 63.200 -0.082 0.000 1.077 81 S HN 0.520 nan 8.310 nan 0.000 0.479 82 A N 3.278 126.016 122.820 -0.137 0.000 2.615 82 A HA 0.444 4.765 4.320 0.001 0.000 0.230 82 A C 0.849 178.374 177.584 -0.098 0.000 1.062 82 A CA 0.742 52.697 52.037 -0.138 0.000 0.758 82 A CB -0.253 18.676 19.000 -0.118 0.000 0.995 82 A HN 1.159 nan 8.150 nan 0.000 0.511 83 T N -1.217 113.286 114.554 -0.085 0.000 2.843 83 T HA 0.629 4.979 4.350 0.001 0.000 0.302 83 T C -2.570 172.115 174.700 -0.025 0.000 1.232 83 T CA -1.229 60.840 62.100 -0.051 0.000 1.009 83 T CB 1.666 70.504 68.868 -0.051 0.000 1.254 83 T HN 0.188 nan 8.240 nan 0.000 0.504 84 P HA -0.103 nan 4.420 nan 0.000 0.216 84 P C 1.803 179.114 177.300 0.019 0.000 1.150 84 P CA 1.557 64.660 63.100 0.004 0.000 0.837 84 P CB -0.079 31.623 31.700 0.003 0.000 0.786 85 S N -1.213 114.498 115.700 0.017 0.000 2.500 85 S HA -0.154 4.317 4.470 0.001 0.000 0.239 85 S C 1.583 176.215 174.600 0.054 0.000 0.989 85 S CA 0.868 59.087 58.200 0.032 0.000 0.951 85 S CB -1.005 62.212 63.200 0.027 0.000 0.759 85 S HN 0.271 nan 8.310 nan 0.000 0.523 86 Q N 1.107 120.940 119.800 0.056 0.000 2.246 86 Q HA 0.193 4.533 4.340 0.001 0.000 0.202 86 Q C -0.526 175.582 176.000 0.181 0.000 0.883 86 Q CA -0.086 55.794 55.803 0.127 0.000 0.952 86 Q CB 0.497 29.253 28.738 0.029 0.000 1.078 86 Q HN 0.414 nan 8.270 nan 0.000 0.493 87 T N 0.600 115.217 114.554 0.104 0.000 2.814 87 T HA 0.350 4.701 4.350 0.001 0.000 0.297 87 T C -0.171 174.575 174.700 0.077 0.000 0.956 87 T CA 0.018 62.178 62.100 0.099 0.000 1.123 87 T CB 0.999 69.899 68.868 0.053 0.000 0.902 87 T HN 0.126 nan 8.240 nan 0.000 0.528 88 S N 2.234 117.987 115.700 0.088 0.000 2.683 88 S HA 0.342 4.812 4.470 0.001 0.000 0.264 88 S C -1.662 172.884 174.600 -0.091 0.000 1.066 88 S CA -0.853 57.307 58.200 -0.066 0.000 0.846 88 S CB 0.378 63.430 63.200 -0.247 0.000 1.114 88 S HN 0.415 nan 8.310 nan 0.000 0.476 89 V N 2.881 122.691 119.914 -0.173 0.000 2.407 89 V HA 0.506 4.627 4.120 0.001 0.000 0.278 89 V C -1.141 174.762 176.094 -0.318 0.000 1.037 89 V CA -0.185 62.010 62.300 -0.175 0.000 0.900 89 V CB 0.488 32.210 31.823 -0.169 0.000 0.983 89 V HN 0.713 nan 8.190 nan 0.000 0.459 90 Y N 4.273 124.475 120.300 -0.163 0.000 2.360 90 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 90 Y C -0.337 175.569 175.900 0.009 0.000 1.039 90 Y CA -0.756 57.361 58.100 0.028 0.000 1.109 90 Y CB 1.559 40.025 38.460 0.010 0.000 1.201 90 Y HN 0.486 nan 8.280 nan 0.000 0.458 91 F N 1.699 122.011 119.950 0.604 0.000 2.532 91 F HA 0.565 5.092 4.527 0.001 0.000 0.321 91 F C -0.150 176.021 175.800 0.617 0.000 1.089 91 F CA -1.022 57.307 58.000 0.549 0.000 0.926 91 F CB 1.420 40.650 39.000 0.383 0.000 1.168 91 F HN 0.493 nan 8.300 nan 0.000 0.459 92 c N 2.672 121.572 118.600 0.501 0.000 2.470 92 c HA 0.989 5.560 4.570 0.001 0.000 0.341 92 c C -0.540 173.611 174.090 0.102 0.000 1.190 92 c CA -0.130 56.164 56.329 -0.058 0.000 1.904 92 c CB 0.333 42.451 42.510 -0.655 0.000 2.354 92 c HN 1.032 nan 8.230 nan 0.000 0.509 93 A N 2.679 125.490 122.820 -0.016 0.000 2.606 93 A HA 0.867 5.188 4.320 0.001 0.000 0.293 93 A C -0.667 176.977 177.584 0.098 0.000 1.082 93 A CA 0.014 51.973 52.037 -0.129 0.000 0.685 93 A CB 1.429 20.003 19.000 -0.711 0.000 1.284 93 A HN 1.836 nan 8.150 nan 0.000 0.408 94 S N -0.081 115.700 115.700 0.135 0.000 2.568 94 S HA 0.922 5.393 4.470 0.001 0.000 0.293 94 S C -0.194 174.573 174.600 0.278 0.000 1.089 94 S CA -0.114 58.251 58.200 0.276 0.000 0.945 94 S CB 1.808 65.200 63.200 0.319 0.000 1.077 94 S HN 2.218 nan 8.310 nan 0.000 0.485 95 G N 0.451 109.364 108.800 0.188 0.000 2.706 95 G HA2 0.494 4.454 3.960 0.001 0.000 0.297 95 G HA3 0.494 4.454 3.960 0.001 0.000 0.297 95 G C -0.322 174.445 174.900 -0.223 0.000 1.403 95 G CA -0.669 44.361 45.100 -0.116 0.000 0.954 95 G HN 0.719 nan 8.290 nan 0.000 0.500 96 D N 0.031 120.156 120.400 -0.459 0.000 2.363 96 D HA 0.220 4.860 4.640 0.001 0.000 0.226 96 D C 1.566 177.869 176.300 0.006 0.000 1.020 96 D CA 0.873 54.813 54.000 -0.100 0.000 0.892 96 D CB 0.078 40.864 40.800 -0.023 0.000 0.900 96 D HN 1.513 nan 8.370 nan 0.000 0.531 97 A N -0.180 122.649 122.820 0.014 0.000 2.930 97 A HA -0.120 4.200 4.320 0.001 0.000 0.273 97 A C 0.577 178.173 177.584 0.020 0.000 1.435 97 A CA 0.750 52.813 52.037 0.043 0.000 0.780 97 A CB -2.560 16.463 19.000 0.039 0.000 1.034 97 A HN 0.791 nan 8.150 nan 0.000 0.562 98 S N 0.024 115.730 115.700 0.011 0.000 2.567 98 S HA 0.582 5.052 4.470 0.001 0.000 0.262 98 S C 0.826 175.429 174.600 0.005 0.000 1.237 98 S CA 0.497 58.701 58.200 0.006 0.000 1.093 98 S CB 0.465 63.669 63.200 0.006 0.000 1.095 98 S HN 2.269 nan 8.310 nan 0.000 0.489 99 G N 2.191 110.996 108.800 0.009 0.000 2.644 99 G HA2 0.314 4.275 3.960 0.001 0.000 0.326 99 G HA3 0.314 4.275 3.960 0.001 0.000 0.326 99 G C 0.885 175.788 174.900 0.004 0.000 0.090 99 G CA 0.423 45.528 45.100 0.009 0.000 1.192 99 G HN 2.101 nan 8.290 nan 0.000 0.561 105 T N 1.502 115.968 114.554 -0.147 0.000 2.932 105 T HA 0.395 4.745 4.350 0.001 0.000 0.312 105 T C -0.073 174.370 174.700 -0.428 0.000 1.071 105 T CA -0.311 61.632 62.100 -0.262 0.000 1.128 105 T CB 0.033 68.755 68.868 -0.245 0.000 0.984 105 T HN 0.450 nan 8.240 nan 0.000 0.549 106 L N 3.912 124.813 121.223 -0.537 0.000 2.317 106 L HA 0.448 4.788 4.340 0.001 0.000 0.281 106 L C -0.895 175.490 176.870 -0.808 0.000 1.024 106 L CA -1.165 53.289 54.840 -0.643 0.000 0.810 106 L CB 1.293 42.889 42.059 -0.771 0.000 1.240 106 L HN 0.712 nan 8.230 nan 0.000 0.427 107 Y N 2.056 122.211 120.300 -0.241 0.000 2.331 107 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 107 Y C -0.260 175.540 175.900 -0.167 0.000 0.976 107 Y CA -0.322 57.727 58.100 -0.085 0.000 1.137 107 Y CB 1.156 39.648 38.460 0.055 0.000 1.172 107 Y HN 0.282 nan 8.280 nan 0.000 0.478 108 F N 1.235 121.231 119.950 0.076 0.000 2.425 108 F HA 0.638 5.166 4.527 0.001 0.000 0.331 108 F C 0.983 176.875 175.800 0.153 0.000 1.085 108 F CA -0.700 57.344 58.000 0.074 0.000 1.028 108 F CB 1.336 40.290 39.000 -0.076 0.000 1.177 108 F HN 0.560 nan 8.300 nan 0.000 0.487 109 G N 0.284 109.353 108.800 0.449 0.000 2.557 109 G HA2 0.442 4.403 3.960 0.001 0.000 0.292 109 G HA3 0.442 4.403 3.960 0.001 0.000 0.292 109 G C 0.381 175.555 174.900 0.455 0.000 1.237 109 G CA -0.283 45.028 45.100 0.351 0.000 0.978 109 G HN 0.861 nan 8.290 nan 0.000 0.498 110 A N -1.031 121.985 122.820 0.327 0.000 2.235 110 A HA 0.536 4.857 4.320 0.001 0.000 0.208 110 A C 1.463 179.206 177.584 0.265 0.000 1.172 110 A CA 1.296 53.532 52.037 0.332 0.000 0.786 110 A CB -1.083 18.032 19.000 0.192 0.000 0.804 110 A HN 2.529 nan 8.150 nan 0.000 0.479 111 G N -2.228 106.647 108.800 0.124 0.000 2.746 111 G HA2 0.049 4.009 3.960 0.001 0.000 0.685 111 G HA3 0.049 4.009 3.960 0.001 0.000 0.685 111 G C -0.413 174.419 174.900 -0.115 0.000 1.350 111 G CA -0.315 44.555 45.100 -0.382 0.000 0.837 111 G HN 0.734 nan 8.290 nan 0.000 0.564 112 T N 0.707 115.197 114.554 -0.107 0.000 2.985 112 T HA 0.473 4.824 4.350 0.001 0.000 0.315 112 T C 0.365 175.079 174.700 0.024 0.000 1.001 112 T CA -0.572 61.536 62.100 0.013 0.000 1.016 112 T CB 1.078 69.993 68.868 0.077 0.000 0.993 112 T HN 0.742 nan 8.240 nan 0.000 0.454 113 R N 3.621 124.121 120.500 -0.000 0.000 2.288 113 R HA 0.440 4.780 4.340 0.001 0.000 0.330 113 R C -0.737 175.593 176.300 0.049 0.000 1.069 113 R CA -0.487 55.624 56.100 0.019 0.000 0.941 113 R CB -0.021 30.282 30.300 0.005 0.000 0.998 113 R HN 0.401 nan 8.270 nan 0.000 0.452 114 L N 3.358 124.644 121.223 0.104 0.000 2.362 114 L HA 0.547 4.887 4.340 0.001 0.000 0.275 114 L C -1.386 175.533 176.870 0.083 0.000 0.998 114 L CA -0.095 54.796 54.840 0.086 0.000 0.820 114 L CB 2.342 44.455 42.059 0.091 0.000 1.270 114 L HN 0.599 nan 8.230 nan 0.000 0.415 115 S N 3.628 119.352 115.700 0.040 0.000 2.526 115 S HA 0.797 5.268 4.470 0.001 0.000 0.293 115 S C -0.891 173.716 174.600 0.012 0.000 1.092 115 S CA -0.795 57.424 58.200 0.032 0.000 0.980 115 S CB 1.802 65.015 63.200 0.022 0.000 1.048 115 S HN 0.459 nan 8.310 nan 0.000 0.483 116 V N 3.718 123.639 119.914 0.012 0.000 2.293 116 V HA 0.374 4.495 4.120 0.001 0.000 0.275 116 V C -0.164 175.928 176.094 -0.003 0.000 1.021 116 V CA -0.505 61.792 62.300 -0.004 0.000 0.815 116 V CB 0.173 31.991 31.823 -0.010 0.000 1.025 116 V HN 0.784 nan 8.190 nan 0.000 0.448 117 L N 0.000 121.219 121.223 -0.007 0.000 2.949 117 L HA 0.000 4.340 4.340 0.001 0.000 0.249 117 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 117 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502