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 1g7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FVSTPRTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 1.154 121.699 120.570 -0.042 0.000 2.371 2 I HA 0.306 4.480 4.170 0.005 0.000 0.290 2 I C -0.050 176.030 176.117 -0.062 0.000 1.028 2 I CA -0.637 60.578 61.300 -0.143 0.000 1.345 2 I CB 1.093 38.823 38.000 -0.449 0.000 1.407 2 I HN -0.012 nan 8.210 nan 0.000 0.501 3 V N 7.713 127.605 119.914 -0.037 0.000 2.532 3 V HA 0.411 4.534 4.120 0.005 0.000 0.295 3 V C 0.043 176.143 176.094 0.011 0.000 1.041 3 V CA -0.656 61.651 62.300 0.012 0.000 0.926 3 V CB 1.942 33.777 31.823 0.019 0.000 0.992 3 V HN 0.462 nan 8.190 nan 0.000 0.457 4 L N 3.415 124.665 121.223 0.046 0.000 2.313 4 L HA 0.498 4.841 4.340 0.005 0.000 0.283 4 L C -0.027 176.884 176.870 0.068 0.000 1.013 4 L CA -0.213 54.656 54.840 0.048 0.000 0.816 4 L CB 1.924 44.013 42.059 0.049 0.000 1.236 4 L HN 0.597 nan 8.230 nan 0.000 0.419 5 T N 2.845 117.440 114.554 0.068 0.000 2.753 5 T HA 0.248 4.602 4.350 0.005 0.000 0.297 5 T C -0.303 174.457 174.700 0.100 0.000 0.981 5 T CA -0.287 61.859 62.100 0.077 0.000 0.956 5 T CB 1.029 69.935 68.868 0.062 0.000 0.936 5 T HN 0.477 nan 8.240 nan 0.000 0.463 6 Q N 2.671 122.540 119.800 0.115 0.000 2.256 6 Q HA 0.612 4.955 4.340 0.005 0.000 0.257 6 Q C -0.666 175.408 176.000 0.124 0.000 0.936 6 Q CA -0.581 55.310 55.803 0.147 0.000 0.903 6 Q CB 0.853 29.694 28.738 0.173 0.000 1.263 6 Q HN 0.787 nan 8.270 nan 0.000 0.440 7 S N 3.226 119.004 115.700 0.130 0.000 2.550 7 S HA 0.710 5.183 4.470 0.005 0.000 0.270 7 S C -2.891 171.759 174.600 0.084 0.000 1.145 7 S CA -1.253 57.002 58.200 0.092 0.000 0.852 7 S CB 2.051 65.294 63.200 0.072 0.000 1.119 7 S HN 0.523 nan 8.310 nan 0.000 0.465 8 P HA 0.422 nan 4.420 nan 0.000 0.279 8 P C 0.657 177.990 177.300 0.054 0.000 1.276 8 P CA -0.460 62.669 63.100 0.048 0.000 0.801 8 P CB 0.925 32.644 31.700 0.032 0.000 1.127 9 A N 0.217 123.067 122.820 0.049 0.000 1.968 9 A HA 0.055 4.378 4.320 0.005 0.000 0.217 9 A C 1.287 178.898 177.584 0.046 0.000 1.169 9 A CA 1.463 53.529 52.037 0.049 0.000 0.638 9 A CB -0.629 18.398 19.000 0.046 0.000 0.812 9 A HN 0.610 nan 8.150 nan 0.000 0.446 10 S N -1.806 113.920 115.700 0.045 0.000 2.556 10 S HA 0.690 5.163 4.470 0.005 0.000 0.271 10 S C -1.573 173.055 174.600 0.046 0.000 1.135 10 S CA -0.565 57.664 58.200 0.050 0.000 0.858 10 S CB 1.032 64.260 63.200 0.047 0.000 1.114 10 S HN 0.284 nan 8.310 nan 0.000 0.468 11 L N 2.642 123.900 121.223 0.058 0.000 2.436 11 L HA 0.544 4.887 4.340 0.005 0.000 0.268 11 L C -0.802 176.117 176.870 0.082 0.000 0.974 11 L CA -0.528 54.342 54.840 0.051 0.000 0.826 11 L CB 2.488 44.562 42.059 0.025 0.000 1.291 11 L HN 0.609 nan 8.230 nan 0.000 0.406 12 S N 2.379 118.121 115.700 0.068 0.000 2.474 12 S HA 0.848 5.322 4.470 0.005 0.000 0.321 12 S C -0.369 174.286 174.600 0.092 0.000 1.080 12 S CA -0.507 57.744 58.200 0.086 0.000 1.106 12 S CB 1.644 64.874 63.200 0.050 0.000 0.984 12 S HN 0.669 nan 8.310 nan 0.000 0.464 13 A N 2.497 125.416 122.820 0.164 0.000 2.594 13 A HA 0.885 5.208 4.320 0.005 0.000 0.291 13 A C -0.304 177.421 177.584 0.235 0.000 1.105 13 A CA -0.850 51.275 52.037 0.146 0.000 0.694 13 A CB 1.295 20.346 19.000 0.084 0.000 1.291 13 A HN 0.781 nan 8.150 nan 0.000 0.410 14 S N -0.277 115.517 115.700 0.157 0.000 2.681 14 S HA 0.695 5.168 4.470 0.005 0.000 0.299 14 S C -0.097 174.612 174.600 0.181 0.000 1.113 14 S CA -0.663 57.642 58.200 0.176 0.000 1.013 14 S CB 1.099 64.347 63.200 0.081 0.000 1.076 14 S HN 1.158 nan 8.310 nan 0.000 0.534 15 V N 1.888 121.924 119.914 0.203 0.000 2.694 15 V HA 0.437 4.560 4.120 0.005 0.000 0.306 15 V C 1.712 177.831 176.094 0.041 0.000 1.054 15 V CA 1.443 63.822 62.300 0.130 0.000 1.161 15 V CB -0.281 31.621 31.823 0.132 0.000 0.916 15 V HN 1.552 nan 8.190 nan 0.000 0.490 16 G N 3.142 111.936 108.800 -0.011 0.000 2.254 16 G HA2 -0.183 3.780 3.960 0.005 0.000 0.225 16 G HA3 -0.183 3.780 3.960 0.005 0.000 0.225 16 G C 0.130 175.000 174.900 -0.050 0.000 1.003 16 G CA 0.140 45.221 45.100 -0.031 0.000 0.622 16 G HN 0.656 nan 8.290 nan 0.000 0.507 17 E N 0.544 120.715 120.200 -0.048 0.000 2.369 17 E HA 0.519 4.872 4.350 0.005 0.000 0.255 17 E C -0.330 176.207 176.600 -0.106 0.000 1.172 17 E CA 0.355 56.719 56.400 -0.060 0.000 0.932 17 E CB 0.617 30.295 29.700 -0.037 0.000 1.040 17 E HN 0.111 nan 8.360 nan 0.000 0.454 18 T N 1.146 115.638 114.554 -0.104 0.000 2.792 18 T HA 0.418 4.772 4.350 0.005 0.000 0.280 18 T C -0.653 173.969 174.700 -0.131 0.000 0.990 18 T CA -0.707 61.313 62.100 -0.135 0.000 0.960 18 T CB 0.906 69.706 68.868 -0.114 0.000 0.939 18 T HN 0.330 nan 8.240 nan 0.000 0.439 19 V N 1.142 120.953 119.914 -0.172 0.000 2.960 19 V HA 0.948 5.072 4.120 0.005 0.000 0.315 19 V C -0.459 175.524 176.094 -0.185 0.000 1.087 19 V CA -0.740 61.464 62.300 -0.160 0.000 0.982 19 V CB 2.205 33.923 31.823 -0.174 0.000 1.039 19 V HN 0.758 nan 8.190 nan 0.000 0.437 20 T N 3.592 118.054 114.554 -0.153 0.000 2.881 20 T HA 0.717 5.071 4.350 0.005 0.000 0.290 20 T C -0.597 174.018 174.700 -0.141 0.000 1.000 20 T CA -0.137 61.869 62.100 -0.158 0.000 0.978 20 T CB 1.236 70.042 68.868 -0.104 0.000 0.997 20 T HN 0.687 nan 8.240 nan 0.000 0.443 21 I N 3.010 123.465 120.570 -0.192 0.000 2.474 21 I HA 0.548 4.721 4.170 0.005 0.000 0.294 21 I C 0.468 176.600 176.117 0.025 0.000 1.005 21 I CA -0.808 60.431 61.300 -0.102 0.000 1.113 21 I CB 2.223 40.111 38.000 -0.185 0.000 1.289 21 I HN 0.670 nan 8.210 nan 0.000 0.436 22 T N 1.777 116.436 114.554 0.175 0.000 2.908 22 T HA 0.657 5.011 4.350 0.005 0.000 0.290 22 T C -0.914 174.008 174.700 0.371 0.000 1.034 22 T CA -0.619 61.649 62.100 0.280 0.000 1.010 22 T CB 1.703 70.662 68.868 0.152 0.000 1.068 22 T HN 0.609 nan 8.240 nan 0.000 0.481 23 c N 2.049 120.881 118.600 0.387 0.000 2.446 23 c HA 0.739 5.312 4.570 0.005 0.000 0.329 23 c C -0.154 174.071 174.090 0.225 0.000 1.166 23 c CA -0.843 55.633 56.329 0.245 0.000 1.341 23 c CB 1.027 43.587 42.510 0.082 0.000 1.970 23 c HN 1.115 nan 8.230 nan 0.000 0.452 24 R N 2.600 123.190 120.500 0.151 0.000 2.445 24 R HA 0.761 5.104 4.340 0.005 0.000 0.308 24 R C -0.379 175.976 176.300 0.091 0.000 0.961 24 R CA -0.104 56.072 56.100 0.128 0.000 0.862 24 R CB 1.133 31.482 30.300 0.081 0.000 1.144 24 R HN 0.842 nan 8.270 nan 0.000 0.447 25 A N 2.191 125.068 122.820 0.094 0.000 2.303 25 A HA 0.262 4.586 4.320 0.005 0.000 0.317 25 A C 0.790 178.372 177.584 -0.003 0.000 1.149 25 A CA -0.399 51.650 52.037 0.021 0.000 0.822 25 A CB 1.176 20.174 19.000 -0.004 0.000 1.131 25 A HN 0.957 nan 8.150 nan 0.000 0.493 26 S N 1.036 116.717 115.700 -0.032 0.000 2.607 26 S HA 0.362 4.835 4.470 0.005 0.000 0.224 26 S C 0.763 175.338 174.600 -0.042 0.000 0.969 26 S CA 0.462 58.645 58.200 -0.028 0.000 0.927 26 S CB -0.336 62.848 63.200 -0.026 0.000 0.772 26 S HN 1.679 nan 8.310 nan 0.000 0.533 27 G N 0.596 109.357 108.800 -0.066 0.000 2.692 27 G HA2 0.413 4.376 3.960 0.005 0.000 0.291 27 G HA3 0.413 4.376 3.960 0.005 0.000 0.291 27 G C -1.605 173.242 174.900 -0.088 0.000 1.423 27 G CA -0.956 44.101 45.100 -0.071 0.000 0.843 27 G HN 0.077 nan 8.290 nan 0.000 0.486 28 N N 0.428 119.061 118.700 -0.111 0.000 2.440 28 N HA 0.038 4.781 4.740 0.005 0.000 0.265 28 N C 1.312 176.676 175.510 -0.243 0.000 1.239 28 N CA -0.149 52.774 53.050 -0.212 0.000 0.909 28 N CB 0.577 38.851 38.487 -0.354 0.000 1.066 28 N HN 0.535 nan 8.380 nan 0.000 0.474 29 I N 0.416 120.911 120.570 -0.126 0.000 3.941 29 I HA 0.196 4.369 4.170 0.005 0.000 0.335 29 I C -0.219 176.010 176.117 0.186 0.000 1.402 29 I CA -0.386 60.914 61.300 0.001 0.000 1.112 29 I CB -0.233 37.739 38.000 -0.046 0.000 1.043 29 I HN 0.418 nan 8.210 nan 0.000 0.395 30 H N 2.661 121.850 119.070 0.198 0.000 2.557 30 H HA -0.223 4.336 4.556 0.005 0.000 0.319 30 H C 0.393 175.754 175.328 0.055 0.000 1.102 30 H CA 1.093 57.254 56.048 0.188 0.000 1.126 30 H CB -1.966 27.961 29.762 0.276 0.000 1.498 30 H HN 0.858 nan 8.280 nan 0.000 0.411 31 N N -2.925 115.812 118.700 0.062 0.000 2.936 31 N HA -0.253 4.490 4.740 0.005 0.000 0.236 31 N C -0.573 174.646 175.510 -0.484 0.000 0.930 31 N CA 0.960 53.835 53.050 -0.292 0.000 0.966 31 N CB -1.086 36.960 38.487 -0.735 0.000 1.090 31 N HN 0.416 nan 8.380 nan 0.000 0.592 32 Y N 1.277 121.564 120.300 -0.022 0.000 2.623 32 Y HA 0.445 4.999 4.550 0.006 0.000 0.341 32 Y C 0.102 176.043 175.900 0.068 0.000 1.292 32 Y CA -0.081 58.108 58.100 0.149 0.000 1.840 32 Y CB 0.223 38.855 38.460 0.286 0.000 1.865 32 Y HN 0.153 nan 8.280 nan 0.000 0.440 33 L N 1.569 122.790 121.223 -0.004 0.000 2.431 33 L HA 0.937 5.280 4.340 0.005 0.000 0.266 33 L C -1.063 175.767 176.870 -0.066 0.000 0.978 33 L CA -0.524 54.236 54.840 -0.134 0.000 0.822 33 L CB 1.554 43.249 42.059 -0.606 0.000 1.310 33 L HN 0.286 nan 8.230 nan 0.000 0.409 34 A N 3.114 125.900 122.820 -0.057 0.000 2.423 34 A HA 0.846 5.170 4.320 0.005 0.000 0.304 34 A C -2.145 175.242 177.584 -0.327 0.000 1.104 34 A CA -0.475 51.510 52.037 -0.087 0.000 0.757 34 A CB 0.980 19.983 19.000 0.004 0.000 1.313 34 A HN 0.720 nan 8.150 nan 0.000 0.423 35 W N -0.405 120.771 121.300 -0.207 0.000 2.736 35 W HA 0.684 5.346 4.660 0.003 0.000 0.335 35 W C -1.229 175.104 176.519 -0.310 0.000 1.059 35 W CA 0.038 57.326 57.345 -0.095 0.000 1.226 35 W CB 1.592 31.073 29.460 0.036 0.000 1.416 35 W HN 0.614 nan 8.180 nan 0.000 0.505 36 Y N 0.851 121.439 120.300 0.479 0.000 2.536 36 Y HA 0.413 4.967 4.550 0.007 0.000 0.347 36 Y C -0.143 175.879 175.900 0.203 0.000 1.000 36 Y CA -1.397 56.883 58.100 0.301 0.000 1.051 36 Y CB 2.184 40.813 38.460 0.283 0.000 1.259 36 Y HN 0.312 nan 8.280 nan 0.000 0.468 37 Q N 2.395 122.286 119.800 0.151 0.000 2.337 37 Q HA 0.449 4.792 4.340 0.005 0.000 0.266 37 Q C -1.630 174.327 176.000 -0.072 0.000 1.023 37 Q CA -0.903 54.755 55.803 -0.241 0.000 0.829 37 Q CB 2.191 30.724 28.738 -0.342 0.000 1.306 37 Q HN 0.812 nan 8.270 nan 0.000 0.449 38 Q N 3.296 123.029 119.800 -0.111 0.000 2.292 38 Q HA 0.354 4.698 4.340 0.005 0.000 0.270 38 Q C -1.364 174.625 176.000 -0.019 0.000 1.024 38 Q CA -0.835 54.970 55.803 0.004 0.000 0.768 38 Q CB 1.396 30.207 28.738 0.122 0.000 1.250 38 Q HN 0.423 nan 8.270 nan 0.000 0.447 39 K N 1.768 122.168 120.400 0.000 0.000 2.098 39 K HA 0.295 4.619 4.320 0.005 0.000 0.261 39 K C -0.146 176.472 176.600 0.030 0.000 0.987 39 K CA -0.179 56.122 56.287 0.022 0.000 0.916 39 K CB 1.024 33.542 32.500 0.031 0.000 1.039 39 K HN 0.830 nan 8.250 nan 0.000 0.455 40 Q N 0.282 120.106 119.800 0.039 0.000 2.269 40 Q HA 0.262 4.606 4.340 0.005 0.000 0.300 40 Q C 1.127 177.140 176.000 0.023 0.000 1.070 40 Q CA 0.930 56.753 55.803 0.033 0.000 0.957 40 Q CB -0.904 27.855 28.738 0.034 0.000 1.131 40 Q HN 0.877 nan 8.270 nan 0.000 0.377 41 G N 0.888 109.698 108.800 0.015 0.000 2.168 41 G HA2 -0.201 3.762 3.960 0.005 0.000 0.257 41 G HA3 -0.201 3.762 3.960 0.005 0.000 0.257 41 G C 0.209 175.111 174.900 0.004 0.000 0.997 41 G CA 0.646 45.751 45.100 0.007 0.000 0.708 41 G HN 0.742 nan 8.290 nan 0.000 0.520 42 K N -0.297 120.106 120.400 0.005 0.000 2.395 42 K HA 0.679 5.003 4.320 0.005 0.000 0.245 42 K C 0.039 176.634 176.600 -0.009 0.000 1.017 42 K CA -0.665 55.623 56.287 0.002 0.000 0.852 42 K CB 1.503 34.010 32.500 0.011 0.000 1.311 42 K HN 0.086 nan 8.250 nan 0.000 0.452 43 S N 2.032 117.725 115.700 -0.011 0.000 2.584 43 S HA 0.365 4.838 4.470 0.005 0.000 0.273 43 S C -2.273 172.320 174.600 -0.013 0.000 1.311 43 S CA -0.967 57.217 58.200 -0.027 0.000 1.034 43 S CB 0.603 63.789 63.200 -0.023 0.000 0.939 43 S HN 0.280 nan 8.310 nan 0.000 0.513 44 P HA 0.165 nan 4.420 nan 0.000 0.268 44 P C -0.809 176.544 177.300 0.089 0.000 1.208 44 P CA -0.085 63.024 63.100 0.015 0.000 0.777 44 P CB 0.367 32.003 31.700 -0.106 0.000 0.875 45 Q N 0.745 120.648 119.800 0.172 0.000 2.356 45 Q HA 0.444 4.787 4.340 0.005 0.000 0.270 45 Q C -0.972 175.200 176.000 0.287 0.000 1.058 45 Q CA -1.168 54.743 55.803 0.180 0.000 0.802 45 Q CB 2.079 30.864 28.738 0.079 0.000 1.303 45 Q HN 0.284 nan 8.270 nan 0.000 0.444 46 L N 3.076 124.465 121.223 0.277 0.000 2.455 46 L HA 0.083 4.427 4.340 0.005 0.000 0.272 46 L C -0.389 176.494 176.870 0.021 0.000 1.174 46 L CA 0.878 55.797 54.840 0.131 0.000 0.869 46 L CB 0.245 42.381 42.059 0.129 0.000 1.130 46 L HN 0.809 nan 8.230 nan 0.000 0.474 47 L N 4.480 125.675 121.223 -0.048 0.000 2.519 47 L HA 0.334 4.677 4.340 0.005 0.000 0.194 47 L C -0.297 176.557 176.870 -0.026 0.000 1.072 47 L CA 0.016 54.801 54.840 -0.092 0.000 0.845 47 L CB 0.304 42.258 42.059 -0.174 0.000 1.138 47 L HN 0.392 nan 8.230 nan 0.000 0.487 48 V N -0.483 119.459 119.914 0.047 0.000 2.841 48 V HA 0.375 4.498 4.120 0.005 0.000 0.310 48 V C -1.392 174.782 176.094 0.134 0.000 1.090 48 V CA -0.768 61.579 62.300 0.079 0.000 0.930 48 V CB 1.904 33.821 31.823 0.157 0.000 1.014 48 V HN 0.226 nan 8.190 nan 0.000 0.425 49 Y N 1.590 121.913 120.300 0.038 0.000 2.605 49 Y HA 0.744 5.293 4.550 -0.000 0.000 0.343 49 Y C -0.239 175.723 175.900 0.104 0.000 1.036 49 Y CA -2.123 55.986 58.100 0.016 0.000 1.065 49 Y CB 0.776 39.208 38.460 -0.048 0.000 1.288 49 Y HN 0.548 nan 8.280 nan 0.000 0.481 50 Y N 2.055 122.417 120.300 0.104 0.000 3.108 50 Y HA -0.337 4.217 4.550 0.007 0.000 0.208 50 Y C 1.027 176.903 175.900 -0.041 0.000 1.245 50 Y CA 1.517 59.604 58.100 -0.022 0.000 1.171 50 Y CB -1.731 36.719 38.460 -0.016 0.000 1.331 50 Y HN 1.078 nan 8.280 nan 0.000 0.534 51 T N -3.041 111.466 114.554 -0.078 0.000 12.209 51 T HA -0.371 3.982 4.350 0.005 0.000 0.417 51 T C 0.985 175.733 174.700 0.079 0.000 1.458 51 T CA 3.154 65.273 62.100 0.031 0.000 2.409 51 T CB -1.362 67.502 68.868 -0.006 0.000 2.842 51 T HN 1.081 nan 8.240 nan 0.000 0.841 52 T N -1.192 113.352 114.554 -0.017 0.000 3.058 52 T HA 0.351 4.704 4.350 0.005 0.000 0.278 52 T C 0.359 174.999 174.700 -0.101 0.000 0.974 52 T CA 0.489 62.574 62.100 -0.025 0.000 0.893 52 T CB 0.489 69.346 68.868 -0.019 0.000 1.138 52 T HN 0.461 nan 8.240 nan 0.000 0.529 53 T N 3.890 118.297 114.554 -0.244 0.000 2.749 53 T HA 0.576 4.930 4.350 0.005 0.000 0.295 53 T C -0.281 174.165 174.700 -0.424 0.000 0.936 53 T CA -0.581 61.260 62.100 -0.432 0.000 1.060 53 T CB 0.830 69.191 68.868 -0.845 0.000 0.904 53 T HN 0.072 nan 8.240 nan 0.000 0.500 54 L N 3.196 124.304 121.223 -0.192 0.000 2.416 54 L HA 0.473 4.816 4.340 0.005 0.000 0.272 54 L C 0.916 177.783 176.870 -0.005 0.000 1.161 54 L CA 0.058 54.854 54.840 -0.073 0.000 0.845 54 L CB 0.012 42.067 42.059 -0.006 0.000 1.119 54 L HN 0.802 nan 8.230 nan 0.000 0.464 55 A N 2.505 125.374 122.820 0.083 0.000 2.313 55 A HA 0.277 4.601 4.320 0.005 0.000 0.261 55 A C -0.172 177.475 177.584 0.105 0.000 1.090 55 A CA -0.709 51.441 52.037 0.187 0.000 0.807 55 A CB 0.032 19.128 19.000 0.160 0.000 1.055 55 A HN 0.718 nan 8.150 nan 0.000 0.492 56 D N 0.052 120.513 120.400 0.102 0.000 2.488 56 D HA 0.343 4.987 4.640 0.005 0.000 0.238 56 D C 1.302 177.633 176.300 0.051 0.000 1.138 56 D CA 1.951 55.991 54.000 0.067 0.000 0.873 56 D CB 0.698 41.532 40.800 0.056 0.000 1.183 56 D HN 1.105 nan 8.370 nan 0.000 0.458 57 G N 1.156 109.984 108.800 0.047 0.000 2.234 57 G HA2 -0.281 3.683 3.960 0.005 0.000 0.260 57 G HA3 -0.281 3.683 3.960 0.005 0.000 0.260 57 G C 0.394 175.325 174.900 0.050 0.000 0.987 57 G CA 0.150 45.277 45.100 0.045 0.000 0.625 57 G HN 0.519 nan 8.290 nan 0.000 0.532 58 V N 4.091 124.032 119.914 0.046 0.000 2.488 58 V HA 0.410 4.533 4.120 0.005 0.000 0.277 58 V C -0.734 175.430 176.094 0.117 0.000 1.046 58 V CA -1.034 61.295 62.300 0.049 0.000 0.986 58 V CB 1.102 32.912 31.823 -0.021 0.000 0.989 58 V HN 0.340 nan 8.190 nan 0.000 0.475 59 P HA 0.069 nan 4.420 nan 0.000 0.269 59 P C 0.777 178.195 177.300 0.197 0.000 1.209 59 P CA -0.091 63.119 63.100 0.183 0.000 0.776 59 P CB 0.775 32.589 31.700 0.189 0.000 0.876 60 S N 2.260 118.017 115.700 0.094 0.000 2.547 60 S HA -0.159 4.314 4.470 0.005 0.000 0.235 60 S C 1.498 176.106 174.600 0.013 0.000 0.980 60 S CA 0.338 58.572 58.200 0.057 0.000 0.941 60 S CB -0.777 62.437 63.200 0.022 0.000 0.763 60 S HN 0.633 nan 8.310 nan 0.000 0.532 61 R N -0.258 120.218 120.500 -0.041 0.000 2.280 61 R HA 0.169 4.512 4.340 0.005 0.000 0.207 61 R C -0.494 175.629 176.300 -0.295 0.000 1.043 61 R CA 0.281 56.266 56.100 -0.193 0.000 1.006 61 R CB -0.509 29.618 30.300 -0.290 0.000 0.885 61 R HN 0.378 nan 8.270 nan 0.000 0.467 62 F N 1.901 121.807 119.950 -0.073 0.000 2.408 62 F HA 0.316 4.845 4.527 0.004 0.000 0.344 62 F C 0.340 176.077 175.800 -0.105 0.000 1.112 62 F CA -0.390 57.549 58.000 -0.102 0.000 1.096 62 F CB 1.765 40.725 39.000 -0.067 0.000 1.129 62 F HN 0.057 nan 8.300 nan 0.000 0.486 63 S N 1.724 117.443 115.700 0.032 0.000 2.548 63 S HA 0.867 5.340 4.470 0.005 0.000 0.276 63 S C -0.704 173.856 174.600 -0.066 0.000 1.129 63 S CA -0.789 57.400 58.200 -0.017 0.000 0.931 63 S CB 1.578 64.753 63.200 -0.042 0.000 1.068 63 S HN 0.913 nan 8.310 nan 0.000 0.480 64 G N 0.875 109.656 108.800 -0.031 0.000 2.432 64 G HA2 0.760 4.723 3.960 0.005 0.000 0.331 64 G HA3 0.760 4.723 3.960 0.005 0.000 0.331 64 G C -0.587 174.340 174.900 0.044 0.000 1.170 64 G CA -0.527 44.574 45.100 0.002 0.000 0.943 64 G HN 1.637 nan 8.290 nan 0.000 0.483 65 S N -0.843 114.913 115.700 0.093 0.000 2.625 65 S HA 0.959 5.433 4.470 0.005 0.000 0.271 65 S C -0.210 174.444 174.600 0.090 0.000 1.161 65 S CA -0.058 58.178 58.200 0.059 0.000 0.820 65 S CB 1.793 64.992 63.200 -0.001 0.000 1.137 65 S HN 2.513 nan 8.310 nan 0.000 0.470 66 G N -0.106 108.671 108.800 -0.038 0.000 2.351 66 G HA2 0.484 4.447 3.960 0.005 0.000 0.353 66 G HA3 0.484 4.447 3.960 0.005 0.000 0.353 66 G C -1.066 173.624 174.900 -0.351 0.000 1.358 66 G CA -0.128 44.794 45.100 -0.296 0.000 0.995 66 G HN 1.597 nan 8.290 nan 0.000 0.611 67 S N -1.644 113.666 115.700 -0.650 0.000 2.611 67 S HA 0.791 5.264 4.470 0.005 0.000 0.270 67 S C 0.919 175.292 174.600 -0.378 0.000 1.131 67 S CA 0.899 58.899 58.200 -0.333 0.000 0.826 67 S CB 0.941 64.043 63.200 -0.162 0.000 1.095 67 S HN 2.852 nan 8.310 nan 0.000 0.461 68 G N 1.918 110.637 108.800 -0.136 0.000 2.815 68 G HA2 -0.391 3.572 3.960 0.005 0.000 0.326 68 G HA3 -0.391 3.572 3.960 0.005 0.000 0.326 68 G C 0.897 175.774 174.900 -0.039 0.000 1.191 68 G CA 2.187 47.223 45.100 -0.106 0.000 0.965 68 G HN 1.892 nan 8.290 nan 0.000 0.564 69 T N -2.781 111.717 114.554 -0.094 0.000 3.016 69 T HA 0.547 4.900 4.350 0.005 0.000 0.271 69 T C 0.536 175.247 174.700 0.018 0.000 0.968 69 T CA 1.227 63.353 62.100 0.044 0.000 0.891 69 T CB 0.864 69.735 68.868 0.006 0.000 1.149 69 T HN 0.698 nan 8.240 nan 0.000 0.524 70 Q N 0.767 120.415 119.800 -0.254 0.000 2.333 70 Q HA 0.609 4.952 4.340 0.005 0.000 0.265 70 Q C -2.000 173.743 176.000 -0.429 0.000 0.989 70 Q CA -0.693 55.007 55.803 -0.173 0.000 0.842 70 Q CB 0.830 29.494 28.738 -0.124 0.000 1.262 70 Q HN 0.508 nan 8.270 nan 0.000 0.451 71 Y N 0.587 120.946 120.300 0.098 0.000 2.499 71 Y HA 0.723 5.276 4.550 0.004 0.000 0.347 71 Y C -0.278 175.799 175.900 0.296 0.000 0.987 71 Y CA -0.766 57.442 58.100 0.179 0.000 1.044 71 Y CB 2.728 41.302 38.460 0.189 0.000 1.245 71 Y HN 0.528 nan 8.280 nan 0.000 0.461 72 S N 2.233 118.168 115.700 0.393 0.000 2.569 72 S HA 0.663 5.136 4.470 0.005 0.000 0.280 72 S C -1.960 172.609 174.600 -0.052 0.000 1.111 72 S CA -0.675 57.643 58.200 0.195 0.000 0.887 72 S CB 2.121 65.346 63.200 0.042 0.000 1.095 72 S HN 0.495 nan 8.310 nan 0.000 0.476 73 L N 2.576 123.512 121.223 -0.478 0.000 2.349 73 L HA 0.650 4.994 4.340 0.005 0.000 0.278 73 L C -0.760 175.840 176.870 -0.450 0.000 0.996 73 L CA -0.210 54.158 54.840 -0.787 0.000 0.825 73 L CB 1.176 42.232 42.059 -1.672 0.000 1.243 73 L HN 0.653 nan 8.230 nan 0.000 0.412 74 K N 5.549 125.772 120.400 -0.295 0.000 2.244 74 K HA 0.646 4.970 4.320 0.005 0.000 0.260 74 K C -1.383 175.066 176.600 -0.252 0.000 0.951 74 K CA -0.539 55.607 56.287 -0.236 0.000 0.826 74 K CB 1.179 33.580 32.500 -0.165 0.000 1.108 74 K HN 0.710 nan 8.250 nan 0.000 0.433 75 I N 3.973 124.356 120.570 -0.311 0.000 2.382 75 I HA 0.214 4.387 4.170 0.005 0.000 0.285 75 I C -0.885 175.022 176.117 -0.351 0.000 1.007 75 I CA -1.014 60.020 61.300 -0.442 0.000 1.142 75 I CB 1.576 39.258 38.000 -0.531 0.000 1.289 75 I HN 0.592 nan 8.210 nan 0.000 0.453 76 N N 4.096 122.602 118.700 -0.324 0.000 2.455 76 N HA 0.272 5.015 4.740 0.005 0.000 0.280 76 N C -0.265 175.107 175.510 -0.230 0.000 1.055 76 N CA -0.234 52.680 53.050 -0.227 0.000 0.961 76 N CB 1.124 39.510 38.487 -0.170 0.000 1.121 76 N HN 0.508 nan 8.380 nan 0.000 0.476 77 S N 0.642 116.237 115.700 -0.174 0.000 3.527 77 S HA -0.176 4.297 4.470 0.005 0.000 0.409 77 S C 0.104 174.594 174.600 -0.183 0.000 0.900 77 S CA -0.096 58.017 58.200 -0.145 0.000 1.320 77 S CB -1.390 61.742 63.200 -0.113 0.000 0.915 77 S HN 0.456 nan 8.310 nan 0.000 0.575 78 L N 1.652 122.748 121.223 -0.210 0.000 2.593 78 L HA -0.040 4.303 4.340 0.005 0.000 0.287 78 L C 1.019 177.782 176.870 -0.179 0.000 1.243 78 L CA 0.664 55.343 54.840 -0.270 0.000 0.890 78 L CB 0.193 42.061 42.059 -0.318 0.000 1.134 78 L HN 0.481 nan 8.230 nan 0.000 0.502 79 Q N 3.804 123.495 119.800 -0.181 0.000 2.351 79 Q HA 0.313 4.656 4.340 0.005 0.000 0.273 79 Q C -1.723 174.292 176.000 0.025 0.000 1.077 79 Q CA -1.997 53.779 55.803 -0.046 0.000 0.843 79 Q CB 1.328 30.051 28.738 -0.024 0.000 1.367 79 Q HN 0.237 nan 8.270 nan 0.000 0.449 80 P HA -0.224 nan 4.420 nan 0.000 0.217 80 P C 0.842 178.347 177.300 0.341 0.000 1.151 80 P CA 1.565 64.878 63.100 0.354 0.000 0.849 80 P CB 0.313 32.135 31.700 0.204 0.000 0.787 81 E N -1.052 119.259 120.200 0.184 0.000 2.511 81 E HA -0.112 4.241 4.350 0.005 0.000 0.196 81 E C 0.491 177.191 176.600 0.166 0.000 1.066 81 E CA 0.800 57.301 56.400 0.169 0.000 0.871 81 E CB -0.688 29.088 29.700 0.126 0.000 0.863 81 E HN 0.259 nan 8.360 nan 0.000 0.520 82 D N 0.479 120.930 120.400 0.085 0.000 2.323 82 D HA 0.066 4.709 4.640 0.005 0.000 0.209 82 D C -0.084 176.254 176.300 0.062 0.000 0.973 82 D CA 0.139 54.185 54.000 0.078 0.000 0.874 82 D CB -0.193 40.530 40.800 -0.128 0.000 0.930 82 D HN 0.127 nan 8.370 nan 0.000 0.521 83 F N 0.628 120.683 119.950 0.176 0.000 2.518 83 F HA 0.435 4.966 4.527 0.007 0.000 0.359 83 F C 1.615 177.497 175.800 0.136 0.000 1.118 83 F CA 0.621 58.718 58.000 0.162 0.000 1.287 83 F CB 1.021 40.077 39.000 0.094 0.000 1.132 83 F HN -0.038 nan 8.300 nan 0.000 0.587 84 G N 0.893 109.879 108.800 0.310 0.000 2.350 84 G HA2 0.256 4.219 3.960 0.005 0.000 0.276 84 G HA3 0.256 4.219 3.960 0.005 0.000 0.276 84 G C -1.613 173.345 174.900 0.096 0.000 1.313 84 G CA -1.008 44.172 45.100 0.134 0.000 0.903 84 G HN 0.582 nan 8.290 nan 0.000 0.490 85 S N -0.740 114.929 115.700 -0.052 0.000 2.608 85 S HA 0.813 5.286 4.470 0.005 0.000 0.291 85 S C -1.464 172.958 174.600 -0.297 0.000 1.146 85 S CA -0.251 57.901 58.200 -0.079 0.000 1.043 85 S CB 1.239 64.394 63.200 -0.075 0.000 1.037 85 S HN 0.470 nan 8.310 nan 0.000 0.520 86 Y N 0.636 120.838 120.300 -0.163 0.000 2.462 86 Y HA 0.581 5.134 4.550 0.004 0.000 0.346 86 Y C -0.912 174.918 175.900 -0.118 0.000 0.976 86 Y CA -0.803 57.310 58.100 0.022 0.000 1.044 86 Y CB 1.284 39.825 38.460 0.134 0.000 1.230 86 Y HN 0.591 nan 8.280 nan 0.000 0.455 87 Y N 1.000 121.611 120.300 0.518 0.000 2.524 87 Y HA 0.607 5.160 4.550 0.005 0.000 0.347 87 Y C -0.171 175.975 175.900 0.411 0.000 1.005 87 Y CA -1.388 56.971 58.100 0.432 0.000 1.025 87 Y CB 1.682 40.340 38.460 0.330 0.000 1.275 87 Y HN 0.776 nan 8.280 nan 0.000 0.460 88 c N 1.021 119.765 118.600 0.240 0.000 2.470 88 c HA 0.892 5.466 4.570 0.005 0.000 0.341 88 c C -0.754 173.324 174.090 -0.021 0.000 1.190 88 c CA -0.636 55.498 56.329 -0.324 0.000 1.904 88 c CB 1.399 43.304 42.510 -1.008 0.000 2.354 88 c HN 0.936 nan 8.230 nan 0.000 0.509 89 Q N 1.314 121.015 119.800 -0.165 0.000 2.340 89 Q HA 0.413 4.756 4.340 0.005 0.000 0.276 89 Q C -1.311 174.486 176.000 -0.338 0.000 1.048 89 Q CA -0.286 55.293 55.803 -0.373 0.000 0.832 89 Q CB 1.729 30.116 28.738 -0.584 0.000 1.373 89 Q HN 1.063 nan 8.270 nan 0.000 0.409 90 H N 1.680 120.482 119.070 -0.447 0.000 2.525 90 H HA 0.409 4.968 4.556 0.005 0.000 0.340 90 H C -1.131 173.931 175.328 -0.444 0.000 1.168 90 H CA -0.602 55.279 56.048 -0.279 0.000 1.247 90 H CB 0.945 30.582 29.762 -0.209 0.000 1.568 90 H HN 0.669 nan 8.280 nan 0.000 0.536 91 F N 1.183 121.162 119.950 0.049 0.000 2.835 91 F HA 0.117 4.650 4.527 0.009 0.000 0.342 91 F C -0.016 175.778 175.800 -0.011 0.000 1.202 91 F CA -0.606 57.380 58.000 -0.023 0.000 1.240 91 F CB 0.921 39.947 39.000 0.043 0.000 1.005 91 F HN 0.359 nan 8.300 nan 0.000 0.507 92 V N -1.459 118.637 119.914 0.303 0.000 2.368 92 V HA 0.613 4.737 4.120 0.005 0.000 0.266 92 V C 0.831 176.983 176.094 0.096 0.000 1.045 92 V CA -0.741 61.637 62.300 0.130 0.000 0.899 92 V CB 0.426 32.350 31.823 0.169 0.000 1.006 92 V HN 0.382 nan 8.190 nan 0.000 0.470 93 S N 3.895 119.594 115.700 -0.002 0.000 3.007 93 S HA -0.169 4.304 4.470 0.005 0.000 0.633 93 S C 0.435 175.034 174.600 -0.001 0.000 3.004 93 S CA 1.362 59.560 58.200 -0.003 0.000 3.245 93 S CB -1.033 62.174 63.200 0.012 0.000 0.331 93 S HN 2.530 nan 8.310 nan 0.000 1.768 94 T N 1.059 115.609 114.554 -0.005 0.000 2.916 94 T HA 0.805 5.158 4.350 0.005 0.000 0.292 94 T C -2.813 171.886 174.700 -0.002 0.000 1.055 94 T CA -0.982 61.101 62.100 -0.028 0.000 1.009 94 T CB 1.590 70.434 68.868 -0.041 0.000 1.118 94 T HN 0.783 nan 8.240 nan 0.000 0.497 95 P HA 0.516 nan 4.420 nan 0.000 0.277 95 P C -0.831 176.394 177.300 -0.125 0.000 1.240 95 P CA -0.711 62.352 63.100 -0.062 0.000 0.798 95 P CB 0.845 32.520 31.700 -0.042 0.000 0.979 96 R N 0.399 120.711 120.500 -0.314 0.000 2.500 96 R HA 0.637 4.980 4.340 0.005 0.000 0.275 96 R C 0.559 176.529 176.300 -0.550 0.000 1.051 96 R CA 0.016 55.682 56.100 -0.724 0.000 1.088 96 R CB 0.485 30.265 30.300 -0.867 0.000 1.063 96 R HN 0.677 nan 8.270 nan 0.000 0.511 97 T N -1.958 112.187 114.554 -0.682 0.000 2.883 97 T HA 0.681 5.034 4.350 0.005 0.000 0.296 97 T C -0.790 173.685 174.700 -0.375 0.000 1.117 97 T CA -0.762 61.178 62.100 -0.267 0.000 1.006 97 T CB 0.971 69.854 68.868 0.026 0.000 1.191 97 T HN 0.199 nan 8.240 nan 0.000 0.508 98 F N -0.014 119.882 119.950 -0.089 0.000 2.523 98 F HA 0.725 5.256 4.527 0.005 0.000 0.329 98 F C 1.242 177.067 175.800 0.041 0.000 1.061 98 F CA -0.556 57.420 58.000 -0.040 0.000 0.967 98 F CB 1.678 40.639 39.000 -0.066 0.000 1.218 98 F HN 1.025 nan 8.300 nan 0.000 0.480 99 G N -0.129 108.854 108.800 0.305 0.000 2.572 99 G HA2 0.379 4.343 3.960 0.005 0.000 0.261 99 G HA3 0.379 4.343 3.960 0.005 0.000 0.261 99 G C 0.941 176.026 174.900 0.310 0.000 1.197 99 G CA -0.252 44.988 45.100 0.233 0.000 0.870 99 G HN 0.943 nan 8.290 nan 0.000 0.548 100 G N -1.075 107.858 108.800 0.222 0.000 2.559 100 G HA2 0.448 4.411 3.960 0.005 0.000 0.216 100 G HA3 0.448 4.411 3.960 0.005 0.000 0.216 100 G C 1.028 176.067 174.900 0.232 0.000 1.126 100 G CA 0.986 46.213 45.100 0.212 0.000 0.778 100 G HN 1.987 nan 8.290 nan 0.000 0.543 101 G N -2.125 106.772 108.800 0.162 0.000 2.690 101 G HA2 0.189 4.152 3.960 0.005 0.000 0.686 101 G HA3 0.189 4.152 3.960 0.005 0.000 0.686 101 G C -0.621 174.228 174.900 -0.087 0.000 1.277 101 G CA -0.364 44.611 45.100 -0.208 0.000 0.799 101 G HN 0.677 nan 8.290 nan 0.000 0.613 102 T N 1.923 116.405 114.554 -0.120 0.000 2.928 102 T HA 0.548 4.901 4.350 0.005 0.000 0.296 102 T C -0.106 174.623 174.700 0.048 0.000 1.000 102 T CA -0.759 61.353 62.100 0.021 0.000 0.989 102 T CB 1.501 70.422 68.868 0.088 0.000 1.005 102 T HN 0.636 nan 8.240 nan 0.000 0.442 103 K N 2.408 122.845 120.400 0.062 0.000 2.234 103 K HA 0.484 4.807 4.320 0.005 0.000 0.277 103 K C -0.829 175.856 176.600 0.142 0.000 1.038 103 K CA -0.875 55.471 56.287 0.099 0.000 0.888 103 K CB 1.234 33.779 32.500 0.076 0.000 1.091 103 K HN 0.241 nan 8.250 nan 0.000 0.467 104 L N 4.548 125.903 121.223 0.221 0.000 2.277 104 L HA 0.201 4.544 4.340 0.005 0.000 0.284 104 L C -0.482 176.620 176.870 0.387 0.000 1.028 104 L CA 0.058 55.043 54.840 0.242 0.000 0.835 104 L CB 0.460 42.646 42.059 0.210 0.000 1.215 104 L HN 0.618 nan 8.230 nan 0.000 0.425 105 E N 4.508 124.904 120.200 0.326 0.000 2.244 105 E HA 0.411 4.765 4.350 0.005 0.000 0.266 105 E C -0.584 176.130 176.600 0.190 0.000 0.914 105 E CA -1.006 55.544 56.400 0.250 0.000 0.794 105 E CB 2.551 32.303 29.700 0.087 0.000 1.210 105 E HN 0.599 nan 8.360 nan 0.000 0.414 106 I N 0.844 121.226 120.570 -0.313 0.000 2.720 106 I HA 0.182 4.355 4.170 0.005 0.000 0.287 106 I C -0.277 175.762 176.117 -0.130 0.000 1.090 106 I CA -0.323 60.731 61.300 -0.410 0.000 1.384 106 I CB 0.732 38.142 38.000 -0.983 0.000 1.420 106 I HN 0.543 nan 8.210 nan 0.000 0.575 107 K N 0.000 120.374 120.400 -0.043 0.000 2.780 107 K HA 0.000 4.323 4.320 0.005 0.000 0.191 107 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 107 K CB 0.000 32.512 32.500 0.019 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543